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 1qwi_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIHKKGQAHW ESDIKRGKGT VSTESGVLNQ QPYGFNTRFE GEKGTNPEEL DATA SEQUENCE IGAAHAACFS XALSLXLGEA GFTPTSIDTT ADVSLDKVDA GFAITKIALK DATA SEQUENCE SEVAVPGIDA STFDGIIQKA KAGCPVSQVL KAEITLDYQL KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.040 0.000 1.109 2 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 2 T CB 0.000 68.793 68.868 -0.124 0.000 0.612 3 I N 3.500 124.008 120.570 -0.103 0.000 2.371 3 I HA 0.394 4.563 4.170 -0.002 0.000 0.290 3 I C -0.185 175.832 176.117 -0.167 0.000 1.028 3 I CA -0.544 60.722 61.300 -0.056 0.000 1.345 3 I CB 0.733 38.708 38.000 -0.041 0.000 1.407 3 I HN 0.647 nan 8.210 nan 0.000 0.501 4 H N 5.866 124.936 119.070 -0.000 0.000 2.505 4 H HA 0.507 5.062 4.556 -0.002 0.000 0.338 4 H C -0.787 174.542 175.328 0.000 0.000 1.057 4 H CA -0.749 55.299 56.048 0.000 0.000 1.202 4 H CB 1.178 30.940 29.762 0.001 0.000 1.466 4 H HN 0.264 nan 8.280 nan 0.000 0.499 5 K N 2.692 123.145 120.400 0.089 0.000 2.371 5 K HA 0.470 4.789 4.320 -0.002 0.000 0.251 5 K C -0.701 175.930 176.600 0.051 0.000 0.934 5 K CA -0.801 55.519 56.287 0.055 0.000 0.798 5 K CB 2.653 35.166 32.500 0.023 0.000 1.204 5 K HN 0.564 nan 8.250 nan 0.000 0.427 6 K N 0.277 120.701 120.400 0.041 0.000 2.318 6 K HA 0.698 5.017 4.320 -0.002 0.000 0.249 6 K C -0.125 176.487 176.600 0.020 0.000 0.942 6 K CA -0.996 55.311 56.287 0.033 0.000 0.808 6 K CB 2.261 34.782 32.500 0.035 0.000 1.189 6 K HN 0.729 nan 8.250 nan 0.000 0.428 7 G N 0.966 109.775 108.800 0.015 0.000 2.533 7 G HA2 0.545 4.504 3.960 -0.002 0.000 0.304 7 G HA3 0.545 4.504 3.960 -0.002 0.000 0.304 7 G C -1.506 173.402 174.900 0.013 0.000 1.263 7 G CA -0.503 44.601 45.100 0.006 0.000 0.964 7 G HN 0.598 nan 8.290 nan 0.000 0.479 8 Q N -0.979 118.831 119.800 0.017 0.000 2.511 8 Q HA 0.813 5.152 4.340 -0.002 0.000 0.289 8 Q C -1.273 174.759 176.000 0.054 0.000 1.021 8 Q CA -1.272 54.555 55.803 0.040 0.000 0.785 8 Q CB 2.343 31.114 28.738 0.055 0.000 1.472 8 Q HN 1.247 nan 8.270 nan 0.000 0.411 9 A N 0.576 123.458 122.820 0.104 0.000 2.606 9 A HA 0.694 5.013 4.320 -0.002 0.000 0.293 9 A C -2.141 175.609 177.584 0.276 0.000 1.082 9 A CA -0.536 51.612 52.037 0.184 0.000 0.685 9 A CB 1.826 20.913 19.000 0.145 0.000 1.284 9 A HN 0.866 nan 8.150 nan 0.000 0.408 10 H N 0.390 119.620 119.070 0.267 0.000 2.717 10 H HA 0.694 5.249 4.556 -0.002 0.000 0.366 10 H C -1.648 173.870 175.328 0.317 0.000 1.132 10 H CA -0.496 55.686 56.048 0.224 0.000 1.180 10 H CB 1.288 31.126 29.762 0.126 0.000 1.678 10 H HN 0.791 nan 8.280 nan 0.000 0.537 11 W N 5.774 126.718 121.300 -0.594 0.000 3.127 11 W HA 0.367 5.027 4.660 -0.001 0.000 0.330 11 W C -1.680 174.565 176.519 -0.457 0.000 1.187 11 W CA -0.709 56.424 57.345 -0.353 0.000 1.198 11 W CB 2.296 31.675 29.460 -0.136 0.000 1.408 11 W HN 0.878 nan 8.180 nan 0.000 0.529 12 E N 3.482 123.288 120.200 -0.656 0.000 2.321 12 E HA 0.533 4.882 4.350 -0.002 0.000 0.278 12 E C -0.484 175.947 176.600 -0.283 0.000 0.902 12 E CA -0.591 55.637 56.400 -0.286 0.000 0.758 12 E CB 2.130 31.749 29.700 -0.134 0.000 1.213 12 E HN 0.455 nan 8.360 nan 0.000 0.426 13 S N 1.424 117.110 115.700 -0.024 0.000 3.833 13 S HA -0.208 4.260 4.470 -0.002 0.000 0.638 13 S C -0.361 174.363 174.600 0.206 0.000 1.967 13 S CA 0.951 59.172 58.200 0.034 0.000 2.145 13 S CB -1.286 61.883 63.200 -0.052 0.000 0.329 13 S HN 1.069 nan 8.310 nan 0.000 1.786 14 D N 0.262 120.757 120.400 0.159 0.000 2.376 14 D HA 0.470 5.108 4.640 -0.002 0.000 0.268 14 D C 1.367 177.876 176.300 0.348 0.000 1.252 14 D CA 0.114 54.236 54.000 0.204 0.000 1.041 14 D CB -0.125 40.723 40.800 0.080 0.000 1.109 14 D HN 0.498 nan 8.370 nan 0.000 0.552 15 I N -0.943 119.756 120.570 0.215 0.000 2.500 15 I HA 0.011 4.180 4.170 -0.002 0.000 0.252 15 I C 2.279 178.475 176.117 0.133 0.000 1.142 15 I CA 1.889 63.336 61.300 0.245 0.000 1.451 15 I CB -0.822 37.191 38.000 0.021 0.000 1.093 15 I HN 0.517 nan 8.210 nan 0.000 0.430 16 K N 0.669 121.057 120.400 -0.019 0.000 2.128 16 K HA 0.241 4.560 4.320 -0.002 0.000 0.202 16 K C 2.318 178.910 176.600 -0.013 0.000 1.050 16 K CA 1.223 57.459 56.287 -0.084 0.000 0.966 16 K CB -1.188 nan 32.500 nan 0.000 0.759 16 K HN 0.419 nan 8.250 nan 0.000 0.454 17 R N 0.921 121.419 120.500 -0.004 0.000 2.362 17 R HA 0.410 4.749 4.340 -0.002 0.000 0.227 17 R C 1.377 177.643 176.300 -0.058 0.000 0.905 17 R CA 0.511 56.597 56.100 -0.024 0.000 1.067 17 R CB -0.554 nan 30.300 nan 0.000 1.078 17 R HN 0.669 nan 8.270 nan 0.000 0.516 18 G N 0.525 109.303 108.800 -0.036 0.000 2.502 18 G HA2 0.543 4.502 3.960 -0.002 0.000 0.305 18 G HA3 0.543 4.502 3.960 -0.002 0.000 0.305 18 G C -0.300 174.253 174.900 -0.578 0.000 1.190 18 G CA -0.196 44.764 45.100 -0.233 0.000 0.933 18 G HN 0.586 nan 8.290 nan 0.000 0.503 19 K N -1.143 118.591 120.400 -1.110 0.000 2.522 19 K HA 0.830 5.149 4.320 -0.002 0.000 0.275 19 K C -0.488 175.224 176.600 -1.479 0.000 1.006 19 K CA -1.038 54.545 56.287 -1.172 0.000 0.890 19 K CB 1.936 34.127 32.500 -0.515 0.000 1.475 19 K HN 0.914 nan 8.250 nan 0.000 0.441 20 G N -0.239 107.992 108.800 -0.948 0.000 2.687 20 G HA2 0.689 4.648 3.960 -0.002 0.000 0.291 20 G HA3 0.689 4.648 3.960 -0.002 0.000 0.291 20 G C -1.400 173.512 174.900 0.019 0.000 1.420 20 G CA -0.570 44.294 45.100 -0.392 0.000 0.796 20 G HN 0.858 nan 8.290 nan 0.000 0.485 21 T N -3.108 111.688 114.554 0.404 0.000 2.883 21 T HA 0.734 5.083 4.350 -0.002 0.000 0.301 21 T C -1.426 173.519 174.700 0.408 0.000 1.158 21 T CA -0.809 61.528 62.100 0.395 0.000 1.007 21 T CB 1.784 70.768 68.868 0.194 0.000 1.186 21 T HN 1.507 nan 8.240 nan 0.000 0.499 22 V N 0.919 120.961 119.914 0.215 0.000 2.735 22 V HA 0.865 4.984 4.120 -0.002 0.000 0.310 22 V C -1.007 175.111 176.094 0.041 0.000 1.061 22 V CA -0.207 62.123 62.300 0.050 0.000 0.913 22 V CB 2.137 33.871 31.823 -0.147 0.000 1.005 22 V HN 1.288 nan 8.190 nan 0.000 0.428 23 S N 2.705 118.421 115.700 0.028 0.000 2.651 23 S HA 0.847 5.315 4.470 -0.002 0.000 0.279 23 S C -0.613 173.993 174.600 0.011 0.000 1.148 23 S CA -0.393 57.821 58.200 0.023 0.000 0.837 23 S CB 2.255 65.476 63.200 0.034 0.000 1.138 23 S HN 1.148 nan 8.310 nan 0.000 0.478 24 T N -1.942 112.618 114.554 0.010 0.000 2.906 24 T HA 0.463 4.812 4.350 -0.002 0.000 0.295 24 T C 0.797 175.504 174.700 0.012 0.000 1.075 24 T CA -0.820 61.285 62.100 0.008 0.000 1.005 24 T CB 1.537 70.407 68.868 0.004 0.000 1.136 24 T HN 0.746 nan 8.240 nan 0.000 0.498 25 E N 1.055 121.264 120.200 0.014 0.000 2.204 25 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 25 E C 1.861 178.469 176.600 0.013 0.000 0.990 25 E CA 1.514 57.923 56.400 0.015 0.000 0.821 25 E CB -0.328 29.384 29.700 0.018 0.000 0.750 25 E HN 0.665 nan 8.360 nan 0.000 0.477 26 S N -0.027 115.680 115.700 0.012 0.000 2.447 26 S HA 0.068 4.537 4.470 -0.002 0.000 0.233 26 S C 1.870 176.476 174.600 0.009 0.000 1.006 26 S CA 0.814 59.020 58.200 0.010 0.000 0.957 26 S CB -0.273 62.933 63.200 0.009 0.000 0.773 26 S HN 0.698 nan 8.310 nan 0.000 0.507 27 G N 0.275 109.081 108.800 0.009 0.000 2.195 27 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.246 27 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.246 27 G C 0.970 175.874 174.900 0.008 0.000 0.984 27 G CA 0.541 45.646 45.100 0.009 0.000 0.633 27 G HN 1.421 nan 8.290 nan 0.000 0.525 28 V N -1.515 118.403 119.914 0.008 0.000 2.469 28 V HA 0.292 4.411 4.120 -0.002 0.000 0.251 28 V C 1.299 177.397 176.094 0.007 0.000 1.064 28 V CA 1.758 64.062 62.300 0.007 0.000 1.066 28 V CB -0.315 31.512 31.823 0.006 0.000 0.667 28 V HN 0.452 nan 8.190 nan 0.000 0.461 29 L N 2.069 123.297 121.223 0.008 0.000 2.325 29 L HA 0.589 4.928 4.340 -0.002 0.000 0.281 29 L C -0.602 176.276 176.870 0.014 0.000 1.004 29 L CA -0.167 54.679 54.840 0.009 0.000 0.823 29 L CB 1.527 43.589 42.059 0.004 0.000 1.236 29 L HN 0.226 nan 8.230 nan 0.000 0.415 30 N N 4.315 123.025 118.700 0.017 0.000 2.609 30 N HA 0.198 4.937 4.740 -0.002 0.000 0.268 30 N C -0.696 174.828 175.510 0.023 0.000 1.106 30 N CA -0.268 52.793 53.050 0.018 0.000 0.823 30 N CB 1.162 39.655 38.487 0.011 0.000 1.263 30 N HN 0.612 nan 8.380 nan 0.000 0.533 31 Q N -0.093 119.728 119.800 0.035 0.000 2.468 31 Q HA -0.275 4.064 4.340 -0.002 0.000 0.289 31 Q C -0.654 175.381 176.000 0.057 0.000 1.299 31 Q CA 0.649 56.480 55.803 0.046 0.000 0.838 31 Q CB -1.079 27.668 28.738 0.015 0.000 1.195 31 Q HN 0.601 nan 8.270 nan 0.000 0.456 32 Q N 1.120 120.962 119.800 0.069 0.000 2.296 32 Q HA 0.249 4.588 4.340 -0.002 0.000 0.262 32 Q C -2.390 173.691 176.000 0.135 0.000 0.981 32 Q CA -1.757 54.091 55.803 0.075 0.000 0.905 32 Q CB 0.931 29.703 28.738 0.056 0.000 1.186 32 Q HN 0.008 nan 8.270 nan 0.000 0.399 33 P HA 0.100 nan 4.420 nan 0.000 0.271 33 P C -1.647 175.784 177.300 0.219 0.000 1.216 33 P CA 0.170 63.346 63.100 0.127 0.000 0.776 33 P CB 0.273 32.001 31.700 0.047 0.000 0.881 34 Y N 0.580 120.913 120.300 0.055 0.000 2.609 34 Y HA 0.833 5.381 4.550 -0.002 0.000 0.336 34 Y C -0.418 175.581 175.900 0.166 0.000 1.129 34 Y CA -0.918 57.234 58.100 0.086 0.000 1.040 34 Y CB 0.876 39.391 38.460 0.091 0.000 1.310 34 Y HN 0.705 nan 8.280 nan 0.000 0.460 35 G N 0.920 109.736 108.800 0.027 0.000 2.428 35 G HA2 0.191 4.150 3.960 -0.002 0.000 0.305 35 G HA3 0.191 4.150 3.960 -0.002 0.000 0.305 35 G C -1.063 173.985 174.900 0.247 0.000 1.260 35 G CA -0.323 44.849 45.100 0.120 0.000 0.853 35 G HN 0.842 nan 8.290 nan 0.000 0.480 36 F N 2.050 122.137 119.950 0.228 0.000 2.134 36 F HA -0.095 4.431 4.527 -0.003 0.000 0.299 36 F C 2.851 178.761 175.800 0.184 0.000 1.097 36 F CA 2.515 60.677 58.000 0.271 0.000 1.264 36 F CB 0.002 39.151 39.000 0.248 0.000 1.001 36 F HN 0.503 nan 8.300 nan 0.000 0.479 37 N N 0.017 118.858 118.700 0.235 0.000 2.036 37 N HA -0.250 4.488 4.740 -0.002 0.000 0.195 37 N C 1.704 177.208 175.510 -0.010 0.000 1.037 37 N CA 2.666 55.783 53.050 0.111 0.000 0.855 37 N CB -1.774 36.784 38.487 0.117 0.000 1.033 37 N HN 0.449 nan 8.380 nan 0.000 0.423 38 T N -2.248 112.302 114.554 -0.007 0.000 2.951 38 T HA 0.041 4.390 4.350 -0.002 0.000 0.268 38 T C 2.057 176.667 174.700 -0.149 0.000 1.073 38 T CA 0.675 62.750 62.100 -0.042 0.000 1.134 38 T CB 0.007 68.886 68.868 0.018 0.000 0.884 38 T HN 0.250 nan 8.240 nan 0.000 0.479 39 R N -0.764 119.569 120.500 -0.278 0.000 2.112 39 R HA 0.244 4.583 4.340 -0.002 0.000 0.216 39 R C 1.182 176.947 176.300 -0.891 0.000 1.080 39 R CA 0.731 56.466 56.100 -0.608 0.000 0.996 39 R CB 0.072 29.872 30.300 -0.833 0.000 0.902 39 R HN 0.458 nan 8.270 nan 0.000 0.449 40 F N -0.291 119.366 119.950 -0.488 0.000 2.727 40 F HA 0.271 4.796 4.527 -0.002 0.000 0.302 40 F C 1.286 176.870 175.800 -0.360 0.000 1.107 40 F CA -0.124 57.536 58.000 -0.567 0.000 1.277 40 F CB 0.640 38.991 39.000 -1.081 0.000 1.079 40 F HN -0.139 nan 8.300 nan 0.000 0.594 41 E N 0.150 120.263 120.200 -0.145 0.000 2.465 41 E HA 0.229 4.578 4.350 -0.002 0.000 0.195 41 E C 1.724 178.318 176.600 -0.011 0.000 1.028 41 E CA 0.502 56.888 56.400 -0.023 0.000 0.899 41 E CB 0.043 29.770 29.700 0.046 0.000 1.032 41 E HN 0.353 nan 8.360 nan 0.000 0.468 42 G N 2.338 111.111 108.800 -0.044 0.000 2.166 42 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 42 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 42 G C 0.252 175.143 174.900 -0.016 0.000 0.986 42 G CA 0.837 45.921 45.100 -0.028 0.000 0.683 42 G HN 0.389 nan 8.290 nan 0.000 0.527 43 E N 0.428 120.621 120.200 -0.012 0.000 2.360 43 E HA 0.360 4.709 4.350 -0.002 0.000 0.269 43 E C 0.770 177.368 176.600 -0.004 0.000 1.022 43 E CA -0.588 55.814 56.400 0.002 0.000 0.887 43 E CB 0.326 30.035 29.700 0.016 0.000 0.990 43 E HN 0.320 nan 8.360 nan 0.000 0.426 44 K N 2.507 122.908 120.400 0.001 0.000 2.451 44 K HA 0.269 4.588 4.320 -0.002 0.000 0.280 44 K C -0.334 176.271 176.600 0.007 0.000 1.020 44 K CA 0.790 57.077 56.287 0.001 0.000 1.008 44 K CB 0.355 32.858 32.500 0.004 0.000 0.917 44 K HN 0.655 nan 8.250 nan 0.000 0.478 45 G N 1.314 110.118 108.800 0.007 0.000 2.339 45 G HA2 0.022 3.981 3.960 -0.002 0.000 0.302 45 G HA3 0.022 3.981 3.960 -0.002 0.000 0.302 45 G C -0.942 173.969 174.900 0.019 0.000 1.425 45 G CA -0.753 44.359 45.100 0.021 0.000 0.899 45 G HN 0.582 nan 8.290 nan 0.000 0.619 46 T N -0.479 114.096 114.554 0.036 0.000 2.813 46 T HA 0.584 4.933 4.350 -0.002 0.000 0.297 46 T C 0.393 175.108 174.700 0.025 0.000 1.036 46 T CA 0.725 62.836 62.100 0.018 0.000 1.044 46 T CB 0.217 69.093 68.868 0.014 0.000 0.993 46 T HN 1.423 nan 8.240 nan 0.000 0.535 47 N N 1.120 119.800 118.700 -0.033 0.000 3.185 47 N HA 0.372 5.111 4.740 -0.002 0.000 0.238 47 N C -2.784 172.655 175.510 -0.118 0.000 1.451 47 N CA -1.256 51.755 53.050 -0.066 0.000 0.888 47 N CB 0.708 39.134 38.487 -0.103 0.000 1.413 47 N HN 0.109 nan 8.380 nan 0.000 0.511 48 P HA -0.107 nan 4.420 nan 0.000 0.216 48 P C 0.491 177.735 177.300 -0.093 0.000 1.150 48 P CA 1.449 64.471 63.100 -0.131 0.000 0.837 48 P CB 0.221 31.846 31.700 -0.126 0.000 0.786 49 E N 0.028 120.170 120.200 -0.097 0.000 2.031 49 E HA -0.219 4.129 4.350 -0.002 0.000 0.193 49 E C 2.007 178.580 176.600 -0.044 0.000 0.994 49 E CA 1.633 57.993 56.400 -0.067 0.000 0.800 49 E CB -0.998 28.653 29.700 -0.080 0.000 0.752 49 E HN 0.547 nan 8.360 nan 0.000 0.447 50 E N 0.697 120.868 120.200 -0.049 0.000 2.204 50 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 50 E C 1.968 178.556 176.600 -0.021 0.000 0.990 50 E CA 0.895 57.277 56.400 -0.029 0.000 0.821 50 E CB -0.397 29.286 29.700 -0.029 0.000 0.750 50 E HN 0.214 nan 8.360 nan 0.000 0.477 51 L N 0.608 121.810 121.223 -0.036 0.000 2.056 51 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 51 L C 2.628 179.490 176.870 -0.013 0.000 1.078 51 L CA 0.945 55.767 54.840 -0.030 0.000 0.749 51 L CB -0.314 41.712 42.059 -0.054 0.000 0.901 51 L HN 0.202 nan 8.230 nan 0.000 0.433 52 I N -0.205 120.355 120.570 -0.017 0.000 2.315 52 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 52 I C 2.601 178.744 176.117 0.044 0.000 1.117 52 I CA 1.317 62.616 61.300 -0.001 0.000 1.404 52 I CB -0.761 37.229 38.000 -0.016 0.000 1.071 52 I HN 0.276 nan 8.210 nan 0.000 0.419 53 G N 0.600 109.423 108.800 0.039 0.000 2.418 53 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 53 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 53 G C 1.864 176.801 174.900 0.063 0.000 1.158 53 G CA 0.855 45.990 45.100 0.059 0.000 0.771 53 G HN 0.486 nan 8.290 nan 0.000 0.545 54 A N 1.240 124.084 122.820 0.040 0.000 1.877 54 A HA 0.268 4.587 4.320 -0.002 0.000 0.216 54 A C 2.849 180.470 177.584 0.062 0.000 1.186 54 A CA 2.324 54.384 52.037 0.040 0.000 0.620 54 A CB -0.908 18.104 19.000 0.021 0.000 0.822 54 A HN 0.822 nan 8.150 nan 0.000 0.443 55 A N -1.234 121.622 122.820 0.059 0.000 1.908 55 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 55 A C 2.079 179.741 177.584 0.130 0.000 1.181 55 A CA 1.949 54.025 52.037 0.065 0.000 0.627 55 A CB -1.022 17.997 19.000 0.031 0.000 0.818 55 A HN 0.808 nan 8.150 nan 0.000 0.445 56 H N -0.924 118.159 119.070 0.022 0.000 2.326 56 H HA -0.009 4.546 4.556 -0.002 0.000 0.301 56 H C 2.384 177.760 175.328 0.081 0.000 1.081 56 H CA 0.913 56.983 56.048 0.037 0.000 1.334 56 H CB 0.018 29.782 29.762 0.004 0.000 1.385 56 H HN 0.489 nan 8.280 nan 0.000 0.504 57 A N 0.930 123.828 122.820 0.130 0.000 1.902 57 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 57 A C 2.528 180.207 177.584 0.159 0.000 1.181 57 A CA 1.512 53.607 52.037 0.097 0.000 0.623 57 A CB -0.991 18.041 19.000 0.053 0.000 0.818 57 A HN 0.590 nan 8.150 nan 0.000 0.443 58 A N -1.271 121.622 122.820 0.121 0.000 1.898 58 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 58 A C 2.414 180.054 177.584 0.093 0.000 1.181 58 A CA 1.650 53.740 52.037 0.089 0.000 0.620 58 A CB -1.355 17.682 19.000 0.062 0.000 0.819 58 A HN 0.787 nan 8.150 nan 0.000 0.442 59 C N -1.512 117.866 119.300 0.130 0.000 2.440 59 C HA -0.033 4.426 4.460 -0.002 0.000 0.278 59 C C 2.439 177.510 174.990 0.134 0.000 1.295 59 C CA 1.070 60.158 59.018 0.116 0.000 1.738 59 C CB -1.527 26.292 27.740 0.131 0.000 1.987 59 C HN 0.639 nan 8.230 nan 0.000 0.492 60 F N 2.141 122.127 119.950 0.061 0.000 2.146 60 F HA 0.108 4.634 4.527 -0.002 0.000 0.298 60 F C 1.691 177.486 175.800 -0.008 0.000 1.096 60 F CA 1.417 59.429 58.000 0.019 0.000 1.275 60 F CB -0.795 38.182 39.000 -0.038 0.000 1.008 60 F HN 0.114 nan 8.300 nan 0.000 0.480 64 L N 1.094 122.086 121.223 -0.385 0.000 2.046 64 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 64 L C 2.314 179.068 176.870 -0.192 0.000 1.077 64 L CA 3.065 57.672 54.840 -0.388 0.000 0.747 64 L CB -0.520 41.176 42.059 -0.605 0.000 0.896 64 L HN 0.476 nan 8.230 nan 0.000 0.432 65 S N -0.875 114.738 115.700 -0.146 0.000 2.368 65 S HA -0.099 4.369 4.470 -0.002 0.000 0.225 65 S C 1.193 175.769 174.600 -0.039 0.000 1.030 65 S CA 0.623 58.786 58.200 -0.062 0.000 0.999 65 S CB -0.558 62.613 63.200 -0.048 0.000 0.844 65 S HN 0.287 nan 8.310 nan 0.000 0.459 69 G N 0.497 109.343 108.800 0.076 0.000 2.418 69 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 69 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 69 G C 1.055 175.962 174.900 0.011 0.000 1.158 69 G CA 1.205 46.330 45.100 0.040 0.000 0.771 69 G HN 0.439 nan 8.290 nan 0.000 0.545 70 E N 0.509 120.716 120.200 0.012 0.000 2.265 70 E HA 0.007 4.356 4.350 -0.002 0.000 0.196 70 E C 2.498 179.095 176.600 -0.004 0.000 0.996 70 E CA 0.631 57.029 56.400 -0.003 0.000 0.832 70 E CB -0.085 29.614 29.700 -0.002 0.000 0.756 70 E HN 0.447 nan 8.360 nan 0.000 0.491 71 A N 0.315 123.159 122.820 0.039 0.000 2.275 71 A HA 0.330 4.649 4.320 -0.002 0.000 0.212 71 A C 1.503 178.966 177.584 -0.202 0.000 1.201 71 A CA 0.573 52.642 52.037 0.054 0.000 0.843 71 A CB -0.089 19.085 19.000 0.290 0.000 0.873 71 A HN 0.273 nan 8.150 nan 0.000 0.492 72 G N -1.603 107.066 108.800 -0.219 0.000 2.171 72 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.238 72 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.238 72 G C -0.283 174.251 174.900 -0.610 0.000 1.039 72 G CA 0.201 45.062 45.100 -0.400 0.000 0.759 72 G HN 0.337 nan 8.290 nan 0.000 0.501 73 F N -0.460 119.496 119.950 0.010 0.000 2.577 73 F HA 0.806 5.332 4.527 -0.002 0.000 0.318 73 F C 0.544 176.351 175.800 0.011 0.000 1.065 73 F CA -0.016 57.994 58.000 0.018 0.000 0.929 73 F CB 2.206 41.230 39.000 0.040 0.000 1.237 73 F HN 0.317 nan 8.300 nan 0.000 0.468 74 T N 2.644 117.329 114.554 0.218 0.000 2.833 74 T HA 0.596 4.945 4.350 -0.002 0.000 0.297 74 T C -2.809 171.950 174.700 0.097 0.000 1.015 74 T CA -1.959 60.210 62.100 0.115 0.000 0.963 74 T CB 0.554 nan 68.868 nan 0.000 0.955 74 T HN 0.200 nan 8.240 nan 0.000 0.449 75 P HA 0.257 nan 4.420 nan 0.000 0.276 75 P C 0.568 177.884 177.300 0.027 0.000 1.235 75 P CA -0.162 62.965 63.100 0.046 0.000 0.772 75 P CB 1.324 33.050 31.700 0.044 0.000 0.871 76 T N 0.828 115.391 114.554 0.014 0.000 2.812 76 T HA -0.005 4.344 4.350 -0.002 0.000 0.264 76 T C 0.923 175.628 174.700 0.008 0.000 1.042 76 T CA 1.335 63.441 62.100 0.009 0.000 1.140 76 T CB -0.184 68.684 68.868 0.000 0.000 0.870 76 T HN 0.754 nan 8.240 nan 0.000 0.445 77 S N -0.315 115.390 115.700 0.008 0.000 2.542 77 S HA 0.645 5.114 4.470 -0.002 0.000 0.276 77 S C -1.511 173.102 174.600 0.021 0.000 1.148 77 S CA -1.112 57.096 58.200 0.012 0.000 0.886 77 S CB 1.262 64.469 63.200 0.011 0.000 1.109 77 S HN 0.236 nan 8.310 nan 0.000 0.458 78 I N 1.989 122.575 120.570 0.027 0.000 2.447 78 I HA 0.449 4.618 4.170 -0.002 0.000 0.287 78 I C -1.329 174.822 176.117 0.056 0.000 1.023 78 I CA -0.464 60.864 61.300 0.046 0.000 1.083 78 I CB 1.955 39.968 38.000 0.021 0.000 1.245 78 I HN 0.647 nan 8.210 nan 0.000 0.434 79 D N 5.280 125.727 120.400 0.077 0.000 2.505 79 D HA 0.352 4.991 4.640 -0.002 0.000 0.250 79 D C -0.803 175.556 176.300 0.099 0.000 1.164 79 D CA -0.196 53.846 54.000 0.071 0.000 0.870 79 D CB 2.468 43.299 40.800 0.051 0.000 1.160 79 D HN 0.346 nan 8.370 nan 0.000 0.549 80 T N 1.304 115.922 114.554 0.107 0.000 2.829 80 T HA 0.518 4.867 4.350 -0.002 0.000 0.280 80 T C 0.040 174.768 174.700 0.047 0.000 0.999 80 T CA -0.424 61.744 62.100 0.113 0.000 0.983 80 T CB 1.948 70.949 68.868 0.223 0.000 0.968 80 T HN 0.071 nan 8.240 nan 0.000 0.446 81 T N 2.289 116.847 114.554 0.005 0.000 2.856 81 T HA 0.709 5.058 4.350 -0.002 0.000 0.283 81 T C -0.634 174.028 174.700 -0.064 0.000 1.008 81 T CA -0.654 61.436 62.100 -0.016 0.000 0.997 81 T CB 1.454 70.317 68.868 -0.009 0.000 0.992 81 T HN 0.728 nan 8.240 nan 0.000 0.454 82 A N 2.402 125.188 122.820 -0.058 0.000 2.310 82 A HA 0.568 4.887 4.320 -0.002 0.000 0.304 82 A C -0.651 176.909 177.584 -0.041 0.000 1.231 82 A CA -0.681 51.305 52.037 -0.085 0.000 0.799 82 A CB 0.595 19.547 19.000 -0.080 0.000 1.162 82 A HN 0.703 nan 8.150 nan 0.000 0.486 83 D N 3.223 123.597 120.400 -0.043 0.000 2.396 83 D HA 0.361 5.000 4.640 -0.002 0.000 0.225 83 D C -0.585 175.709 176.300 -0.010 0.000 1.121 83 D CA 0.112 54.098 54.000 -0.022 0.000 0.853 83 D CB 1.238 42.024 40.800 -0.023 0.000 1.043 83 D HN 0.181 nan 8.370 nan 0.000 0.500 84 V N 3.294 123.207 119.914 -0.002 0.000 2.406 84 V HA 0.224 4.343 4.120 -0.002 0.000 0.272 84 V C 0.625 176.723 176.094 0.007 0.000 1.043 84 V CA -0.583 61.722 62.300 0.008 0.000 0.915 84 V CB 1.286 33.112 31.823 0.005 0.000 0.988 84 V HN 0.453 nan 8.190 nan 0.000 0.466 85 S N 5.473 121.184 115.700 0.018 0.000 2.457 85 S HA 0.565 5.034 4.470 -0.002 0.000 0.289 85 S C -0.459 174.169 174.600 0.047 0.000 1.163 85 S CA -0.351 57.866 58.200 0.028 0.000 1.078 85 S CB 1.030 64.247 63.200 0.028 0.000 0.987 85 S HN 0.563 nan 8.310 nan 0.000 0.482 86 L N 4.740 126.003 121.223 0.067 0.000 2.295 86 L HA 0.518 4.856 4.340 -0.002 0.000 0.281 86 L C -0.877 176.119 176.870 0.210 0.000 1.018 86 L CA -0.124 54.791 54.840 0.125 0.000 0.841 86 L CB 0.655 42.763 42.059 0.081 0.000 1.218 86 L HN 0.456 nan 8.230 nan 0.000 0.424 87 D N 2.809 123.321 120.400 0.187 0.000 2.268 87 D HA 0.257 4.895 4.640 -0.002 0.000 0.249 87 D C -0.631 175.715 176.300 0.075 0.000 1.008 87 D CA -0.524 53.558 54.000 0.136 0.000 0.939 87 D CB 2.022 42.854 40.800 0.053 0.000 1.170 87 D HN 0.256 nan 8.370 nan 0.000 0.468 88 K N 1.001 121.326 120.400 -0.125 0.000 2.276 88 K HA 0.371 4.690 4.320 -0.002 0.000 0.283 88 K C -0.808 175.615 176.600 -0.295 0.000 1.044 88 K CA -0.370 55.597 56.287 -0.532 0.000 0.944 88 K CB 0.546 32.754 32.500 -0.487 0.000 1.012 88 K HN 0.275 nan 8.250 nan 0.000 0.472 89 V N -0.047 119.681 119.914 -0.308 0.000 3.160 89 V HA 0.424 4.542 4.120 -0.002 0.000 0.310 89 V C 0.316 176.319 176.094 -0.153 0.000 1.181 89 V CA -0.766 61.439 62.300 -0.158 0.000 1.047 89 V CB 1.977 33.753 31.823 -0.078 0.000 1.068 89 V HN 0.727 nan 8.190 nan 0.000 0.441 90 D N 1.600 121.944 120.400 -0.094 0.000 2.149 90 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 90 D C 1.891 178.154 176.300 -0.062 0.000 1.001 90 D CA 2.385 56.341 54.000 -0.074 0.000 0.849 90 D CB -0.173 40.599 40.800 -0.047 0.000 0.939 90 D HN 0.917 nan 8.370 nan 0.000 0.449 91 A N -0.515 122.278 122.820 -0.045 0.000 2.206 91 A HA 0.405 4.724 4.320 -0.002 0.000 0.211 91 A C 1.589 179.170 177.584 -0.005 0.000 1.158 91 A CA 1.562 53.589 52.037 -0.018 0.000 0.761 91 A CB 0.094 19.095 19.000 0.000 0.000 0.801 91 A HN 0.383 nan 8.150 nan 0.000 0.473 92 G N -1.857 106.908 108.800 -0.057 0.000 1.649 92 G HA2 0.113 4.071 3.960 -0.002 0.000 0.099 92 G HA3 0.113 4.071 3.960 -0.002 0.000 0.099 92 G C -0.366 174.397 174.900 -0.228 0.000 1.449 92 G CA -0.192 44.886 45.100 -0.037 0.000 1.238 92 G HN 0.404 nan 8.290 nan 0.000 0.398 93 F N 1.298 121.275 119.950 0.046 0.000 2.629 93 F HA 0.888 5.414 4.527 -0.001 0.000 0.316 93 F C 0.360 176.200 175.800 0.067 0.000 1.081 93 F CA -0.139 57.911 58.000 0.083 0.000 0.954 93 F CB 2.500 41.615 39.000 0.191 0.000 1.337 93 F HN 1.038 nan 8.300 nan 0.000 0.474 94 A N 1.270 124.238 122.820 0.246 0.000 2.574 94 A HA 0.755 5.074 4.320 -0.002 0.000 0.297 94 A C -1.520 176.135 177.584 0.118 0.000 1.062 94 A CA -0.600 51.521 52.037 0.141 0.000 0.686 94 A CB 1.101 20.146 19.000 0.076 0.000 1.285 94 A HN 0.672 nan 8.150 nan 0.000 0.403 95 I N 2.717 123.333 120.570 0.078 0.000 2.294 95 I HA 0.167 4.335 4.170 -0.002 0.000 0.295 95 I C 1.545 177.686 176.117 0.040 0.000 1.098 95 I CA 0.231 61.563 61.300 0.053 0.000 1.277 95 I CB 1.116 39.134 38.000 0.029 0.000 1.434 95 I HN 0.867 nan 8.210 nan 0.000 0.498 96 T N 1.893 116.472 114.554 0.041 0.000 3.051 96 T HA 0.156 4.505 4.350 -0.002 0.000 0.255 96 T C 0.566 175.280 174.700 0.023 0.000 1.085 96 T CA 0.117 62.235 62.100 0.029 0.000 1.109 96 T CB 0.360 69.246 68.868 0.029 0.000 0.921 96 T HN 0.497 nan 8.240 nan 0.000 0.488 97 K N -0.063 120.352 120.400 0.026 0.000 2.587 97 K HA 0.610 4.929 4.320 -0.002 0.000 0.276 97 K C -2.251 174.365 176.600 0.027 0.000 0.956 97 K CA -0.925 55.376 56.287 0.022 0.000 0.857 97 K CB 1.980 34.489 32.500 0.014 0.000 1.431 97 K HN 0.150 nan 8.250 nan 0.000 0.420 98 I N 2.573 123.162 120.570 0.032 0.000 2.468 98 I HA 0.367 4.535 4.170 -0.002 0.000 0.285 98 I C -0.732 175.372 176.117 -0.022 0.000 1.039 98 I CA -0.907 60.413 61.300 0.033 0.000 1.074 98 I CB 1.965 40.044 38.000 0.131 0.000 1.228 98 I HN 0.694 nan 8.210 nan 0.000 0.436 99 A N 8.187 130.979 122.820 -0.045 0.000 2.260 99 A HA 0.693 5.012 4.320 -0.002 0.000 0.312 99 A C -0.483 177.025 177.584 -0.126 0.000 1.321 99 A CA -0.375 51.618 52.037 -0.072 0.000 0.928 99 A CB 0.263 19.236 19.000 -0.044 0.000 1.158 99 A HN 0.699 nan 8.150 nan 0.000 0.542 100 L N 2.605 123.707 121.223 -0.202 0.000 2.276 100 L HA 0.441 4.779 4.340 -0.002 0.000 0.286 100 L C 0.467 177.232 176.870 -0.174 0.000 1.061 100 L CA -0.244 54.422 54.840 -0.289 0.000 0.807 100 L CB 1.208 42.920 42.059 -0.577 0.000 1.177 100 L HN 0.721 nan 8.230 nan 0.000 0.429 101 K N 2.621 122.956 120.400 -0.109 0.000 2.450 101 K HA 0.498 4.817 4.320 -0.002 0.000 0.257 101 K C -1.220 175.397 176.600 0.029 0.000 0.953 101 K CA -0.241 56.033 56.287 -0.022 0.000 0.844 101 K CB 1.797 34.289 32.500 -0.014 0.000 1.103 101 K HN 0.527 nan 8.250 nan 0.000 0.429 102 S N 3.286 119.053 115.700 0.112 0.000 2.538 102 S HA 0.360 4.828 4.470 -0.002 0.000 0.288 102 S C -1.558 173.166 174.600 0.207 0.000 1.108 102 S CA -0.714 57.597 58.200 0.185 0.000 0.971 102 S CB 1.261 64.650 63.200 0.316 0.000 1.041 102 S HN 0.661 nan 8.310 nan 0.000 0.483 103 E N 2.428 122.720 120.200 0.153 0.000 2.155 103 E HA 0.544 4.893 4.350 -0.002 0.000 0.264 103 E C -1.275 175.391 176.600 0.109 0.000 0.886 103 E CA -0.703 55.769 56.400 0.119 0.000 0.752 103 E CB 1.866 31.605 29.700 0.066 0.000 1.133 103 E HN 0.340 nan 8.360 nan 0.000 0.414 104 V N 1.591 121.567 119.914 0.102 0.000 2.680 104 V HA 0.717 4.836 4.120 -0.002 0.000 0.309 104 V C -0.486 175.564 176.094 -0.073 0.000 1.052 104 V CA -0.898 61.432 62.300 0.049 0.000 0.908 104 V CB 1.854 33.775 31.823 0.162 0.000 1.001 104 V HN 0.746 nan 8.190 nan 0.000 0.431 105 A N 3.827 126.608 122.820 -0.065 0.000 2.310 105 A HA 0.840 5.158 4.320 -0.002 0.000 0.304 105 A C -1.050 176.478 177.584 -0.094 0.000 1.231 105 A CA -0.475 51.506 52.037 -0.093 0.000 0.799 105 A CB 1.286 20.259 19.000 -0.046 0.000 1.162 105 A HN 0.760 nan 8.150 nan 0.000 0.486 106 V N 4.463 124.282 119.914 -0.159 0.000 2.462 106 V HA 0.298 4.417 4.120 -0.002 0.000 0.288 106 V C -2.655 173.375 176.094 -0.106 0.000 1.020 106 V CA -1.661 60.570 62.300 -0.115 0.000 0.857 106 V CB 1.736 33.456 31.823 -0.171 0.000 1.013 106 V HN 0.755 nan 8.190 nan 0.000 0.431 107 P HA 0.124 nan 4.420 nan 0.000 0.261 107 P C 1.130 178.442 177.300 0.020 0.000 1.183 107 P CA 1.317 64.415 63.100 -0.003 0.000 0.761 107 P CB 0.538 32.255 31.700 0.028 0.000 0.785 108 G N 3.360 112.158 108.800 -0.003 0.000 2.269 108 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.277 108 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.277 108 G C 0.291 175.199 174.900 0.013 0.000 1.008 108 G CA -0.034 45.077 45.100 0.019 0.000 0.774 108 G HN 0.609 nan 8.290 nan 0.000 0.511 109 I N 0.179 120.679 120.570 -0.116 0.000 2.519 109 I HA 0.365 4.533 4.170 -0.002 0.000 0.287 109 I C 0.538 176.554 176.117 -0.168 0.000 1.047 109 I CA -0.718 60.402 61.300 -0.300 0.000 1.381 109 I CB 0.655 38.252 38.000 -0.670 0.000 1.417 109 I HN 0.149 nan 8.210 nan 0.000 0.540 110 D N 5.118 125.458 120.400 -0.100 0.000 2.424 110 D HA 0.153 4.792 4.640 -0.002 0.000 0.244 110 D C 0.910 177.215 176.300 0.008 0.000 1.134 110 D CA 0.588 54.580 54.000 -0.014 0.000 0.881 110 D CB 1.659 42.481 40.800 0.037 0.000 1.191 110 D HN 0.620 nan 8.370 nan 0.000 0.445 111 A N 3.045 125.885 122.820 0.032 0.000 1.902 111 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 111 A C 2.190 179.862 177.584 0.148 0.000 1.181 111 A CA 1.835 53.928 52.037 0.093 0.000 0.623 111 A CB -0.892 18.147 19.000 0.066 0.000 0.818 111 A HN 0.576 nan 8.150 nan 0.000 0.443 112 S N -1.134 114.623 115.700 0.094 0.000 2.368 112 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 112 S C 2.067 176.711 174.600 0.074 0.000 1.029 112 S CA 2.149 60.400 58.200 0.085 0.000 0.988 112 S CB -0.579 62.657 63.200 0.059 0.000 0.838 112 S HN 0.618 nan 8.310 nan 0.000 0.462 113 T N 1.384 115.979 114.554 0.067 0.000 2.708 113 T HA -0.042 4.306 4.350 -0.002 0.000 0.266 113 T C 1.344 176.057 174.700 0.022 0.000 1.037 113 T CA 1.439 63.569 62.100 0.050 0.000 1.146 113 T CB -0.559 68.348 68.868 0.064 0.000 0.865 113 T HN 0.513 nan 8.240 nan 0.000 0.435 114 F N 2.268 122.147 119.950 -0.119 0.000 2.095 114 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 114 F C 2.082 177.807 175.800 -0.124 0.000 1.104 114 F CA 1.688 59.593 58.000 -0.157 0.000 1.232 114 F CB -0.571 38.336 39.000 -0.154 0.000 0.987 114 F HN 0.133 nan 8.300 nan 0.000 0.475 115 D N -0.415 119.980 120.400 -0.009 0.000 2.123 115 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 115 D C 2.494 178.692 176.300 -0.170 0.000 0.992 115 D CA 1.755 55.709 54.000 -0.077 0.000 0.833 115 D CB -0.802 40.089 40.800 0.151 0.000 0.954 115 D HN 0.363 nan 8.370 nan 0.000 0.455 116 G N 0.249 108.990 108.800 -0.098 0.000 2.440 116 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 116 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 116 G C 1.765 176.578 174.900 -0.145 0.000 1.154 116 G CA 0.858 45.908 45.100 -0.084 0.000 0.767 116 G HN 0.375 nan 8.290 nan 0.000 0.552 117 I N 0.205 120.641 120.570 -0.223 0.000 2.202 117 I HA -0.063 4.106 4.170 -0.002 0.000 0.242 117 I C 2.561 178.468 176.117 -0.350 0.000 1.091 117 I CA 0.717 61.864 61.300 -0.255 0.000 1.368 117 I CB -0.147 37.699 38.000 -0.257 0.000 1.058 117 I HN 0.156 nan 8.210 nan 0.000 0.410 118 I N 0.448 120.660 120.570 -0.597 0.000 2.394 118 I HA -0.275 3.894 4.170 -0.002 0.000 0.251 118 I C 2.505 178.497 176.117 -0.210 0.000 1.136 118 I CA 1.228 62.206 61.300 -0.536 0.000 1.425 118 I CB -0.082 37.340 38.000 -0.964 0.000 1.079 118 I HN 0.281 nan 8.210 nan 0.000 0.425 119 Q N 0.679 120.368 119.800 -0.185 0.000 2.167 119 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 119 Q C 2.088 178.073 176.000 -0.026 0.000 0.970 119 Q CA 1.071 56.837 55.803 -0.062 0.000 0.855 119 Q CB -0.292 28.422 28.738 -0.040 0.000 0.911 119 Q HN 0.441 nan 8.270 nan 0.000 0.438 120 K N 0.470 120.836 120.400 -0.057 0.000 2.097 120 K HA 0.024 4.343 4.320 -0.002 0.000 0.205 120 K C 1.933 178.529 176.600 -0.007 0.000 1.050 120 K CA 1.018 57.286 56.287 -0.032 0.000 0.938 120 K CB -0.126 32.343 32.500 -0.050 0.000 0.718 120 K HN 0.140 nan 8.250 nan 0.000 0.442 121 A N 1.662 124.469 122.820 -0.022 0.000 1.930 121 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 121 A C 2.161 179.886 177.584 0.235 0.000 1.175 121 A CA 1.355 53.400 52.037 0.013 0.000 0.627 121 A CB -0.280 18.605 19.000 -0.192 0.000 0.815 121 A HN 0.203 nan 8.150 nan 0.000 0.443 122 K N -0.330 120.249 120.400 0.297 0.000 2.097 122 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 122 K C 1.783 178.466 176.600 0.138 0.000 1.049 122 K CA 1.324 57.747 56.287 0.227 0.000 0.933 122 K CB -0.200 32.331 32.500 0.052 0.000 0.717 122 K HN 0.392 nan 8.250 nan 0.000 0.442 123 A N -0.489 122.385 122.820 0.090 0.000 2.220 123 A HA 0.189 4.508 4.320 -0.002 0.000 0.211 123 A C 1.802 179.420 177.584 0.056 0.000 1.176 123 A CA 0.682 52.756 52.037 0.062 0.000 0.834 123 A CB 0.310 19.330 19.000 0.033 0.000 0.868 123 A HN 0.449 nan 8.150 nan 0.000 0.488 124 G N -0.474 108.363 108.800 0.062 0.000 2.762 124 G HA2 0.173 4.132 3.960 -0.002 0.000 0.209 124 G HA3 0.173 4.132 3.960 -0.002 0.000 0.209 124 G C 0.855 175.782 174.900 0.045 0.000 1.134 124 G CA 0.640 45.764 45.100 0.039 0.000 0.781 124 G HN 0.775 nan 8.290 nan 0.000 0.528 125 C N -0.186 119.165 119.300 0.085 0.000 2.703 125 C HA 0.359 4.818 4.460 -0.002 0.000 0.411 125 C C -0.377 174.645 174.990 0.054 0.000 1.290 125 C CA -1.361 57.704 59.018 0.078 0.000 2.054 125 C CB 1.955 29.782 27.740 0.145 0.000 2.732 125 C HN 0.157 nan 8.230 nan 0.000 0.650 126 P HA -0.150 nan 4.420 nan 0.000 0.216 126 P C 1.816 179.104 177.300 -0.022 0.000 1.157 126 P CA 1.694 64.794 63.100 0.000 0.000 0.880 126 P CB -0.073 31.624 31.700 -0.004 0.000 0.791 127 V N -0.616 119.287 119.914 -0.019 0.000 2.358 127 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 127 V C 2.368 178.320 176.094 -0.237 0.000 1.047 127 V CA 2.313 64.539 62.300 -0.123 0.000 1.035 127 V CB -1.403 30.351 31.823 -0.115 0.000 0.658 127 V HN 0.155 nan 8.190 nan 0.000 0.452 128 S N -0.691 114.932 115.700 -0.127 0.000 2.370 128 S HA -0.248 4.221 4.470 -0.002 0.000 0.226 128 S C 2.006 176.573 174.600 -0.055 0.000 1.033 128 S CA 1.299 59.458 58.200 -0.070 0.000 1.011 128 S CB -0.356 62.936 63.200 0.154 0.000 0.852 128 S HN 0.562 nan 8.310 nan 0.000 0.457 129 Q N 0.194 119.979 119.800 -0.025 0.000 2.181 129 Q HA -0.026 4.313 4.340 -0.002 0.000 0.205 129 Q C 2.215 178.192 176.000 -0.038 0.000 0.980 129 Q CA 0.924 56.714 55.803 -0.021 0.000 0.862 129 Q CB -0.555 28.177 28.738 -0.011 0.000 0.905 129 Q HN 0.450 nan 8.270 nan 0.000 0.429 130 V N 0.243 120.120 119.914 -0.061 0.000 3.406 130 V HA 0.055 4.174 4.120 -0.002 0.000 0.263 130 V C 0.831 176.885 176.094 -0.067 0.000 1.172 130 V CA 0.212 62.477 62.300 -0.059 0.000 1.140 130 V CB 0.116 31.902 31.823 -0.061 0.000 0.784 130 V HN 0.092 nan 8.190 nan 0.000 0.467 131 L N 0.438 121.605 121.223 -0.092 0.000 2.350 131 L HA 0.334 4.673 4.340 -0.002 0.000 0.275 131 L C 1.111 177.954 176.870 -0.045 0.000 1.099 131 L CA -0.016 54.774 54.840 -0.084 0.000 0.808 131 L CB 0.970 42.946 42.059 -0.138 0.000 1.149 131 L HN 0.024 nan 8.230 nan 0.000 0.442 132 K N 1.715 122.098 120.400 -0.029 0.000 2.361 132 K HA 0.225 4.544 4.320 -0.002 0.000 0.194 132 K C 0.598 177.195 176.600 -0.005 0.000 1.032 132 K CA -0.122 56.157 56.287 -0.013 0.000 1.048 132 K CB 0.563 33.058 32.500 -0.008 0.000 0.842 132 K HN 0.705 nan 8.250 nan 0.000 0.526 133 A N 2.196 125.013 122.820 -0.004 0.000 2.406 133 A HA -0.009 4.310 4.320 -0.002 0.000 0.243 133 A C -0.087 177.505 177.584 0.014 0.000 1.082 133 A CA -0.221 51.821 52.037 0.008 0.000 0.786 133 A CB 0.147 19.156 19.000 0.014 0.000 1.029 133 A HN 0.280 nan 8.150 nan 0.000 0.495 134 E N 0.507 120.716 120.200 0.015 0.000 2.376 134 E HA 0.309 4.658 4.350 -0.002 0.000 0.266 134 E C -1.078 175.535 176.600 0.021 0.000 1.009 134 E CA 0.083 56.492 56.400 0.014 0.000 0.902 134 E CB 0.234 29.939 29.700 0.009 0.000 0.972 134 E HN 0.462 nan 8.360 nan 0.000 0.439 135 I N 4.538 125.121 120.570 0.022 0.000 2.382 135 I HA 0.186 4.355 4.170 -0.002 0.000 0.286 135 I C 0.125 176.234 176.117 -0.014 0.000 1.002 135 I CA -0.558 60.756 61.300 0.024 0.000 1.135 135 I CB 1.779 39.819 38.000 0.067 0.000 1.288 135 I HN 0.528 nan 8.210 nan 0.000 0.448 136 T N 4.014 118.545 114.554 -0.040 0.000 2.950 136 T HA 0.799 5.148 4.350 -0.002 0.000 0.288 136 T C -0.822 173.825 174.700 -0.090 0.000 1.035 136 T CA -0.818 61.255 62.100 -0.045 0.000 1.028 136 T CB 2.314 71.164 68.868 -0.030 0.000 1.109 136 T HN 0.334 nan 8.240 nan 0.000 0.514 137 L N 0.950 122.140 121.223 -0.056 0.000 2.470 137 L HA 0.643 4.982 4.340 -0.002 0.000 0.268 137 L C -1.932 174.967 176.870 0.049 0.000 0.964 137 L CA -0.337 54.470 54.840 -0.055 0.000 0.839 137 L CB 2.101 44.122 42.059 -0.063 0.000 1.276 137 L HN 0.767 nan 8.230 nan 0.000 0.403 138 D N 4.643 125.075 120.400 0.054 0.000 2.593 138 D HA 0.458 5.097 4.640 -0.002 0.000 0.251 138 D C -1.484 174.903 176.300 0.145 0.000 1.140 138 D CA 0.225 54.260 54.000 0.058 0.000 0.855 138 D CB 1.889 42.688 40.800 -0.003 0.000 1.267 138 D HN 0.493 nan 8.370 nan 0.000 0.532 139 Y N -0.789 119.536 120.300 0.043 0.000 2.638 139 Y HA 0.627 5.176 4.550 -0.002 0.000 0.339 139 Y C -1.227 174.718 175.900 0.075 0.000 1.084 139 Y CA -1.015 57.137 58.100 0.086 0.000 1.068 139 Y CB 1.402 39.968 38.460 0.177 0.000 1.294 139 Y HN 0.051 nan 8.280 nan 0.000 0.480 140 Q N 2.060 121.969 119.800 0.183 0.000 2.292 140 Q HA 0.500 4.839 4.340 -0.002 0.000 0.270 140 Q C -1.988 174.094 176.000 0.137 0.000 1.024 140 Q CA -0.962 54.868 55.803 0.045 0.000 0.768 140 Q CB 3.113 31.856 28.738 0.009 0.000 1.250 140 Q HN 0.747 nan 8.270 nan 0.000 0.447 141 L N 2.427 123.685 121.223 0.059 0.000 2.295 141 L HA 0.454 4.793 4.340 -0.002 0.000 0.285 141 L C -1.224 175.555 176.870 -0.150 0.000 1.035 141 L CA -0.007 54.754 54.840 -0.130 0.000 0.806 141 L CB 0.950 42.844 42.059 -0.274 0.000 1.214 141 L HN 0.408 nan 8.230 nan 0.000 0.426 142 K N 4.127 124.421 120.400 -0.176 0.000 2.425 142 K HA 0.599 4.918 4.320 -0.002 0.000 0.259 142 K C -0.832 175.675 176.600 -0.155 0.000 0.978 142 K CA -0.421 55.792 56.287 -0.124 0.000 0.883 142 K CB 1.385 33.838 32.500 -0.078 0.000 1.110 142 K HN 0.823 nan 8.250 nan 0.000 0.436 143 S N 0.000 115.620 115.700 -0.133 0.000 2.498 143 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 143 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 143 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517