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 2igb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRDXXXXXXX DHEPLVKGTN VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 0.000 176.243 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 Q N 3.746 123.403 119.800 -0.237 0.000 2.293 2 Q HA 0.243 4.584 4.340 0.002 0.000 0.263 2 Q C -0.152 175.658 176.000 -0.316 0.000 1.002 2 Q CA -0.035 55.395 55.803 -0.621 0.000 0.910 2 Q CB 0.951 29.412 28.738 -0.461 0.000 1.185 2 Q HN 0.610 nan 8.270 nan 0.000 0.401 3 K N 2.036 122.262 120.400 -0.291 0.000 2.308 3 K HA 0.314 4.635 4.320 0.002 0.000 0.197 3 K C -0.301 176.232 176.600 -0.111 0.000 1.049 3 K CA 0.647 56.848 56.287 -0.145 0.000 0.991 3 K CB 0.912 33.355 32.500 -0.095 0.000 0.836 3 K HN 0.576 nan 8.250 nan 0.000 0.500 4 A N 0.229 122.974 122.820 -0.125 0.000 2.594 4 A HA 0.470 4.791 4.320 0.002 0.000 0.296 4 A C -1.335 176.211 177.584 -0.063 0.000 1.056 4 A CA -0.687 51.306 52.037 -0.073 0.000 0.693 4 A CB 1.241 20.215 19.000 -0.044 0.000 1.278 4 A HN -0.141 nan 8.150 nan 0.000 0.408 5 V N 2.589 122.480 119.914 -0.038 0.000 2.383 5 V HA 0.380 4.502 4.120 0.002 0.000 0.275 5 V C 1.276 177.365 176.094 -0.008 0.000 1.036 5 V CA 0.486 62.776 62.300 -0.017 0.000 0.889 5 V CB 1.170 32.986 31.823 -0.012 0.000 0.985 5 V HN 1.377 nan 8.190 nan 0.000 0.459 6 V N 1.992 121.906 119.914 0.001 0.000 3.523 6 V HA 0.434 4.556 4.120 0.002 0.000 0.255 6 V C 0.449 176.549 176.094 0.009 0.000 1.226 6 V CA 0.442 62.745 62.300 0.005 0.000 1.092 6 V CB -0.020 31.808 31.823 0.008 0.000 0.817 6 V HN 0.666 nan 8.190 nan 0.000 0.458 7 M N 2.722 122.329 119.600 0.012 0.000 2.267 7 M HA 0.521 5.002 4.480 0.002 0.000 0.289 7 M C -1.447 174.860 176.300 0.011 0.000 1.043 7 M CA -0.600 54.708 55.300 0.013 0.000 0.928 7 M CB 2.304 34.914 32.600 0.017 0.000 1.613 7 M HN 0.370 nan 8.290 nan 0.000 0.450 8 D N 1.023 121.428 120.400 0.007 0.000 2.506 8 D HA 0.129 4.770 4.640 0.002 0.000 0.272 8 D C 0.726 177.029 176.300 0.005 0.000 1.214 8 D CA -0.480 53.523 54.000 0.005 0.000 1.067 8 D CB 0.568 41.369 40.800 0.002 0.000 1.117 8 D HN 0.760 nan 8.370 nan 0.000 0.578 9 E N -0.773 119.429 120.200 0.002 0.000 2.085 9 E HA -0.342 4.009 4.350 0.002 0.000 0.194 9 E C 1.808 178.409 176.600 0.003 0.000 0.994 9 E CA 1.375 57.776 56.400 0.000 0.000 0.801 9 E CB 0.011 29.709 29.700 -0.004 0.000 0.743 9 E HN 0.580 nan 8.360 nan 0.000 0.453 10 Q N -0.151 119.651 119.800 0.003 0.000 2.079 10 Q HA -0.151 4.191 4.340 0.002 0.000 0.200 10 Q C 2.052 178.057 176.000 0.008 0.000 0.974 10 Q CA 1.495 57.301 55.803 0.004 0.000 0.840 10 Q CB -0.205 28.535 28.738 0.003 0.000 0.898 10 Q HN 0.370 nan 8.270 nan 0.000 0.430 11 A N 0.644 123.469 122.820 0.008 0.000 1.908 11 A HA -0.189 4.132 4.320 0.002 0.000 0.218 11 A C 1.982 179.575 177.584 0.016 0.000 1.181 11 A CA 1.489 53.533 52.037 0.012 0.000 0.627 11 A CB -0.694 18.313 19.000 0.012 0.000 0.818 11 A HN 0.493 nan 8.150 nan 0.000 0.445 12 I N -1.353 119.226 120.570 0.015 0.000 2.252 12 I HA -0.232 3.939 4.170 0.002 0.000 0.245 12 I C 2.702 178.829 176.117 0.018 0.000 1.102 12 I CA 1.564 62.875 61.300 0.018 0.000 1.385 12 I CB -0.326 37.683 38.000 0.015 0.000 1.064 12 I HN 0.335 nan 8.210 nan 0.000 0.414 13 R N 1.034 121.541 120.500 0.013 0.000 2.080 13 R HA -0.191 4.150 4.340 0.002 0.000 0.236 13 R C 2.518 178.830 176.300 0.020 0.000 1.137 13 R CA 1.731 57.839 56.100 0.014 0.000 0.943 13 R CB -0.121 30.184 30.300 0.010 0.000 0.846 13 R HN 0.244 nan 8.270 nan 0.000 0.431 14 R N -0.435 120.077 120.500 0.019 0.000 2.081 14 R HA -0.099 4.243 4.340 0.002 0.000 0.235 14 R C 2.340 178.659 176.300 0.031 0.000 1.131 14 R CA 1.411 57.525 56.100 0.023 0.000 0.960 14 R CB -0.351 29.958 30.300 0.016 0.000 0.856 14 R HN 0.278 nan 8.270 nan 0.000 0.436 15 A N 1.191 124.029 122.820 0.030 0.000 1.902 15 A HA -0.133 4.188 4.320 0.002 0.000 0.217 15 A C 2.172 179.779 177.584 0.040 0.000 1.181 15 A CA 1.204 53.264 52.037 0.038 0.000 0.623 15 A CB -0.544 18.479 19.000 0.038 0.000 0.818 15 A HN 0.179 nan 8.150 nan 0.000 0.443 16 L N -0.875 120.366 121.223 0.031 0.000 2.093 16 L HA -0.144 4.197 4.340 0.002 0.000 0.208 16 L C 2.760 179.642 176.870 0.021 0.000 1.085 16 L CA 1.663 56.515 54.840 0.019 0.000 0.755 16 L CB -0.941 41.127 42.059 0.014 0.000 0.904 16 L HN 0.333 nan 8.230 nan 0.000 0.435 17 T N -0.831 113.749 114.554 0.043 0.000 2.746 17 T HA -0.198 4.154 4.350 0.002 0.000 0.267 17 T C 2.093 176.893 174.700 0.167 0.000 1.039 17 T CA 1.081 63.234 62.100 0.088 0.000 1.142 17 T CB -0.195 68.732 68.868 0.099 0.000 0.866 17 T HN 0.218 nan 8.240 nan 0.000 0.444 18 R N 0.849 121.418 120.500 0.116 0.000 2.073 18 R HA 0.001 4.343 4.340 0.002 0.000 0.234 18 R C 2.401 178.766 176.300 0.108 0.000 1.134 18 R CA 1.280 57.450 56.100 0.116 0.000 0.952 18 R CB -0.653 29.685 30.300 0.063 0.000 0.850 18 R HN 0.421 nan 8.270 nan 0.000 0.433 19 I N 0.976 121.579 120.570 0.055 0.000 2.208 19 I HA -0.268 3.903 4.170 0.002 0.000 0.245 19 I C 2.624 178.657 176.117 -0.139 0.000 1.097 19 I CA 1.340 62.631 61.300 -0.014 0.000 1.363 19 I CB -0.427 37.560 38.000 -0.021 0.000 1.051 19 I HN 0.214 nan 8.210 nan 0.000 0.413 20 A N 0.182 122.938 122.820 -0.106 0.000 1.883 20 A HA -0.262 4.060 4.320 0.002 0.000 0.217 20 A C 2.239 179.705 177.584 -0.197 0.000 1.186 20 A CA 1.663 53.591 52.037 -0.181 0.000 0.624 20 A CB -0.992 17.905 19.000 -0.171 0.000 0.822 20 A HN 0.434 nan 8.150 nan 0.000 0.444 21 H N -0.359 118.671 119.070 -0.066 0.000 2.353 21 H HA -0.111 4.447 4.556 0.002 0.000 0.300 21 H C 2.100 177.414 175.328 -0.025 0.000 1.090 21 H CA 1.832 57.858 56.048 -0.036 0.000 1.327 21 H CB -0.144 29.611 29.762 -0.011 0.000 1.383 21 H HN 0.689 nan 8.280 nan 0.000 0.508 22 E N 0.336 120.597 120.200 0.101 0.000 2.077 22 E HA -0.125 4.226 4.350 0.002 0.000 0.193 22 E C 2.393 179.042 176.600 0.082 0.000 0.989 22 E CA 0.741 57.229 56.400 0.148 0.000 0.800 22 E CB -0.004 29.871 29.700 0.292 0.000 0.746 22 E HN 0.409 nan 8.360 nan 0.000 0.452 23 I N 0.891 121.294 120.570 -0.278 0.000 2.179 23 I HA -0.283 3.888 4.170 0.002 0.000 0.242 23 I C 2.354 178.413 176.117 -0.096 0.000 1.088 23 I CA 1.103 62.170 61.300 -0.389 0.000 1.357 23 I CB -0.196 37.458 38.000 -0.578 0.000 1.051 23 I HN 0.093 nan 8.210 nan 0.000 0.409 24 I N 0.423 120.934 120.570 -0.099 0.000 2.179 24 I HA -0.305 3.866 4.170 0.002 0.000 0.242 24 I C 2.626 178.748 176.117 0.009 0.000 1.088 24 I CA 1.480 62.748 61.300 -0.053 0.000 1.357 24 I CB -0.396 37.553 38.000 -0.085 0.000 1.051 24 I HN 0.276 nan 8.210 nan 0.000 0.409 25 E N 1.135 121.362 120.200 0.045 0.000 2.058 25 E HA -0.255 4.097 4.350 0.002 0.000 0.194 25 E C 2.415 179.063 176.600 0.080 0.000 0.997 25 E CA 1.333 57.775 56.400 0.070 0.000 0.801 25 E CB 0.038 29.795 29.700 0.095 0.000 0.746 25 E HN 0.346 nan 8.360 nan 0.000 0.450 26 R N -0.054 120.522 120.500 0.125 0.000 2.092 26 R HA -0.017 4.324 4.340 0.002 0.000 0.231 26 R C 1.645 178.005 176.300 0.100 0.000 1.119 26 R CA 1.173 57.354 56.100 0.136 0.000 0.970 26 R CB -0.047 30.388 30.300 0.225 0.000 0.864 26 R HN 0.206 nan 8.270 nan 0.000 0.440 27 N N 0.843 119.596 118.700 0.089 0.000 2.336 27 N HA -0.006 4.736 4.740 0.002 0.000 0.189 27 N C -0.424 175.106 175.510 0.033 0.000 1.113 27 N CA 0.252 53.337 53.050 0.058 0.000 0.858 27 N CB 0.493 39.010 38.487 0.051 0.000 0.970 27 N HN 0.041 nan 8.380 nan 0.000 0.471 28 K N 0.441 120.860 120.400 0.032 0.000 3.257 28 K HA -0.176 4.146 4.320 0.002 0.000 0.270 28 K C 0.318 176.924 176.600 0.009 0.000 0.984 28 K CA 0.488 56.788 56.287 0.021 0.000 0.739 28 K CB -1.453 31.059 32.500 0.020 0.000 1.351 28 K HN 0.534 nan 8.250 nan 0.000 0.463 29 G N -0.288 108.512 108.800 0.001 0.000 2.555 29 G HA2 -0.032 3.929 3.960 0.002 0.000 0.686 29 G HA3 -0.032 3.929 3.960 0.002 0.000 0.686 29 G C 0.036 174.922 174.900 -0.023 0.000 1.275 29 G CA -0.491 44.601 45.100 -0.014 0.000 0.871 29 G HN 0.507 nan 8.290 nan 0.000 0.603 30 I N -1.835 118.712 120.570 -0.038 0.000 3.928 30 I HA 0.344 4.515 4.170 0.002 0.000 0.335 30 I C 0.619 176.709 176.117 -0.044 0.000 1.325 30 I CA -0.109 61.162 61.300 -0.048 0.000 1.107 30 I CB 0.495 38.452 38.000 -0.072 0.000 1.014 30 I HN 0.439 nan 8.210 nan 0.000 0.400 31 D N 2.550 122.931 120.400 -0.032 0.000 2.520 31 D HA 0.248 4.889 4.640 0.002 0.000 0.243 31 D C 1.561 177.847 176.300 -0.023 0.000 1.160 31 D CA 1.654 55.637 54.000 -0.028 0.000 0.877 31 D CB 0.399 41.188 40.800 -0.018 0.000 1.150 31 D HN 0.566 nan 8.370 nan 0.000 0.494 32 G N 2.611 111.393 108.800 -0.030 0.000 2.176 32 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 32 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 32 G C 0.428 175.313 174.900 -0.025 0.000 0.979 32 G CA 0.247 45.334 45.100 -0.021 0.000 0.641 32 G HN 0.710 nan 8.290 nan 0.000 0.530 33 C N 0.656 119.929 119.300 -0.045 0.000 2.401 33 C HA 0.811 5.272 4.460 0.002 0.000 0.365 33 C C 0.812 175.739 174.990 -0.105 0.000 1.250 33 C CA -0.153 58.835 59.018 -0.050 0.000 2.131 33 C CB 0.796 28.506 27.740 -0.049 0.000 2.445 33 C HN 1.168 nan 8.230 nan 0.000 0.550 34 V N 1.765 121.626 119.914 -0.090 0.000 3.007 34 V HA 0.754 4.875 4.120 0.002 0.000 0.311 34 V C -1.052 175.012 176.094 -0.050 0.000 1.120 34 V CA -0.769 61.429 62.300 -0.170 0.000 0.980 34 V CB 1.586 33.261 31.823 -0.247 0.000 1.033 34 V HN 0.738 nan 8.190 nan 0.000 0.429 35 L N 2.838 124.031 121.223 -0.050 0.000 2.317 35 L HA 0.798 5.139 4.340 0.002 0.000 0.281 35 L C -0.817 176.124 176.870 0.118 0.000 1.024 35 L CA -0.846 54.008 54.840 0.024 0.000 0.810 35 L CB 2.103 44.155 42.059 -0.012 0.000 1.240 35 L HN 0.589 nan 8.230 nan 0.000 0.427 36 V N 2.049 122.029 119.914 0.110 0.000 2.419 36 V HA 0.454 4.575 4.120 0.002 0.000 0.287 36 V C 0.450 176.583 176.094 0.066 0.000 1.017 36 V CA -0.623 61.747 62.300 0.116 0.000 0.844 36 V CB 1.523 33.414 31.823 0.113 0.000 1.011 36 V HN 0.856 nan 8.190 nan 0.000 0.429 37 G N 4.645 113.472 108.800 0.047 0.000 2.415 37 G HA2 0.624 4.585 3.960 0.002 0.000 0.269 37 G HA3 0.624 4.585 3.960 0.002 0.000 0.269 37 G C -0.529 174.378 174.900 0.011 0.000 1.209 37 G CA -0.400 44.713 45.100 0.022 0.000 0.835 37 G HN 0.641 nan 8.290 nan 0.000 0.534 38 I N 2.229 122.808 120.570 0.016 0.000 2.330 38 I HA 0.304 4.475 4.170 0.002 0.000 0.289 38 I C 0.067 176.186 176.117 0.004 0.000 1.001 38 I CA -0.476 60.832 61.300 0.014 0.000 1.193 38 I CB 1.128 39.145 38.000 0.028 0.000 1.345 38 I HN 0.693 nan 8.210 nan 0.000 0.461 39 K N 2.465 122.860 120.400 -0.008 0.000 0.937 39 K HA -0.192 4.130 4.320 0.002 0.000 0.807 39 K C 0.884 177.458 176.600 -0.042 0.000 2.012 39 K CA 0.736 57.015 56.287 -0.014 0.000 1.378 39 K CB -0.913 31.592 32.500 0.008 0.000 2.580 39 K HN 0.646 nan 8.250 nan 0.000 0.292 40 T N 0.625 115.158 114.554 -0.036 0.000 2.622 40 T HA -0.191 4.160 4.350 0.002 0.000 0.266 40 T C 1.701 176.370 174.700 -0.051 0.000 1.047 40 T CA 2.023 64.077 62.100 -0.077 0.000 1.159 40 T CB -0.184 68.692 68.868 0.014 0.000 0.863 40 T HN 0.374 nan 8.240 nan 0.000 0.422 41 R N 0.268 120.807 120.500 0.065 0.000 2.119 41 R HA 0.079 4.420 4.340 0.002 0.000 0.222 41 R C 2.885 179.243 176.300 0.096 0.000 1.088 41 R CA 0.864 57.053 56.100 0.148 0.000 0.984 41 R CB -0.524 29.850 30.300 0.123 0.000 0.884 41 R HN 0.432 nan 8.270 nan 0.000 0.447 42 G N 1.301 110.126 108.800 0.043 0.000 2.422 42 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 42 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 42 G C 1.412 176.319 174.900 0.011 0.000 1.146 42 G CA 0.603 45.723 45.100 0.034 0.000 0.769 42 G HN 0.157 nan 8.290 nan 0.000 0.547 43 I N -0.694 119.842 120.570 -0.057 0.000 2.252 43 I HA -0.140 4.031 4.170 0.002 0.000 0.245 43 I C 2.426 178.489 176.117 -0.090 0.000 1.102 43 I CA 0.831 62.063 61.300 -0.114 0.000 1.385 43 I CB -0.256 37.608 38.000 -0.227 0.000 1.064 43 I HN 0.087 nan 8.210 nan 0.000 0.414 44 Y N 0.843 121.153 120.300 0.016 0.000 2.181 44 Y HA -0.208 4.342 4.550 0.001 0.000 0.288 44 Y C 2.385 178.290 175.900 0.009 0.000 1.146 44 Y CA 1.272 59.379 58.100 0.011 0.000 1.164 44 Y CB -0.793 37.672 38.460 0.009 0.000 0.982 44 Y HN 0.078 nan 8.280 nan 0.000 0.515 45 L N -1.039 120.278 121.223 0.157 0.000 2.083 45 L HA -0.221 4.120 4.340 0.002 0.000 0.209 45 L C 2.645 179.548 176.870 0.055 0.000 1.083 45 L CA 1.126 56.020 54.840 0.091 0.000 0.752 45 L CB -0.852 41.251 42.059 0.073 0.000 0.899 45 L HN 0.204 nan 8.230 nan 0.000 0.433 46 A N 0.134 122.980 122.820 0.044 0.000 1.898 46 A HA -0.186 4.135 4.320 0.002 0.000 0.216 46 A C 2.392 179.987 177.584 0.019 0.000 1.181 46 A CA 1.366 53.416 52.037 0.022 0.000 0.620 46 A CB -0.427 18.586 19.000 0.022 0.000 0.819 46 A HN 0.308 nan 8.150 nan 0.000 0.442 47 R N -0.704 119.820 120.500 0.040 0.000 2.081 47 R HA -0.081 4.260 4.340 0.002 0.000 0.235 47 R C 2.472 178.794 176.300 0.036 0.000 1.131 47 R CA 1.499 57.626 56.100 0.045 0.000 0.960 47 R CB -0.284 30.067 30.300 0.085 0.000 0.856 47 R HN 0.487 nan 8.270 nan 0.000 0.436 48 R N 0.526 121.055 120.500 0.049 0.000 2.073 48 R HA -0.091 4.250 4.340 0.002 0.000 0.234 48 R C 2.369 178.667 176.300 -0.004 0.000 1.134 48 R CA 1.268 57.384 56.100 0.026 0.000 0.952 48 R CB -0.418 29.902 30.300 0.033 0.000 0.850 48 R HN 0.202 nan 8.270 nan 0.000 0.433 49 L N 0.132 121.347 121.223 -0.013 0.000 2.046 49 L HA -0.168 4.173 4.340 0.002 0.000 0.208 49 L C 2.690 179.523 176.870 -0.062 0.000 1.077 49 L CA 1.219 56.030 54.840 -0.048 0.000 0.747 49 L CB -0.579 41.442 42.059 -0.063 0.000 0.896 49 L HN 0.267 nan 8.230 nan 0.000 0.432 50 A N -0.192 122.599 122.820 -0.048 0.000 1.902 50 A HA -0.268 4.053 4.320 0.002 0.000 0.217 50 A C 2.267 179.819 177.584 -0.054 0.000 1.181 50 A CA 1.929 53.931 52.037 -0.058 0.000 0.623 50 A CB -0.499 18.473 19.000 -0.047 0.000 0.818 50 A HN 0.493 nan 8.150 nan 0.000 0.443 51 E N -0.584 119.595 120.200 -0.035 0.000 2.047 51 E HA -0.206 4.145 4.350 0.002 0.000 0.191 51 E C 2.256 178.831 176.600 -0.043 0.000 0.987 51 E CA 0.845 57.227 56.400 -0.030 0.000 0.799 51 E CB -0.097 29.595 29.700 -0.013 0.000 0.752 51 E HN 0.392 nan 8.360 nan 0.000 0.449 52 R N 0.317 120.787 120.500 -0.049 0.000 2.091 52 R HA -0.131 4.210 4.340 0.002 0.000 0.238 52 R C 2.467 178.706 176.300 -0.101 0.000 1.136 52 R CA 1.209 57.271 56.100 -0.064 0.000 0.959 52 R CB -0.655 29.607 30.300 -0.063 0.000 0.856 52 R HN 0.378 nan 8.270 nan 0.000 0.437 53 I N 0.600 121.103 120.570 -0.112 0.000 2.226 53 I HA -0.256 3.915 4.170 0.002 0.000 0.245 53 I C 2.605 178.657 176.117 -0.108 0.000 1.100 53 I CA 1.266 62.484 61.300 -0.136 0.000 1.374 53 I CB -0.261 37.660 38.000 -0.132 0.000 1.057 53 I HN 0.259 nan 8.210 nan 0.000 0.413 54 E N 0.781 120.933 120.200 -0.081 0.000 2.077 54 E HA -0.270 4.081 4.350 0.002 0.000 0.193 54 E C 2.183 178.750 176.600 -0.055 0.000 0.989 54 E CA 1.217 57.580 56.400 -0.063 0.000 0.800 54 E CB 0.024 29.693 29.700 -0.050 0.000 0.746 54 E HN 0.501 nan 8.360 nan 0.000 0.452 55 Q N -0.158 119.610 119.800 -0.053 0.000 2.170 55 Q HA -0.127 4.215 4.340 0.002 0.000 0.203 55 Q C 2.173 178.145 176.000 -0.047 0.000 0.976 55 Q CA 1.268 57.046 55.803 -0.041 0.000 0.858 55 Q CB 0.062 28.781 28.738 -0.032 0.000 0.907 55 Q HN 0.442 nan 8.270 nan 0.000 0.433 56 I N -0.254 120.267 120.570 -0.082 0.000 2.494 56 I HA -0.130 4.041 4.170 0.002 0.000 0.250 56 I C 1.987 178.058 176.117 -0.076 0.000 1.112 56 I CA 0.700 61.940 61.300 -0.099 0.000 1.438 56 I CB 0.218 38.071 38.000 -0.246 0.000 1.111 56 I HN 0.042 nan 8.210 nan 0.000 0.431 57 E N 0.255 120.406 120.200 -0.081 0.000 2.340 57 E HA 0.134 4.485 4.350 0.002 0.000 0.198 57 E C 1.428 178.001 176.600 -0.045 0.000 0.961 57 E CA 0.757 57.119 56.400 -0.063 0.000 0.905 57 E CB 0.596 30.251 29.700 -0.076 0.000 0.884 57 E HN 0.383 nan 8.360 nan 0.000 0.491 58 G N 1.139 109.912 108.800 -0.044 0.000 2.137 58 G HA2 -0.216 3.745 3.960 0.002 0.000 0.237 58 G HA3 -0.216 3.745 3.960 0.002 0.000 0.237 58 G C 0.220 175.098 174.900 -0.036 0.000 1.002 58 G CA 0.450 45.530 45.100 -0.034 0.000 0.702 58 G HN 0.517 nan 8.290 nan 0.000 0.515 59 A N -0.408 122.385 122.820 -0.045 0.000 2.449 59 A HA 0.919 5.240 4.320 0.002 0.000 0.302 59 A C 0.197 177.746 177.584 -0.058 0.000 1.048 59 A CA 0.525 52.534 52.037 -0.048 0.000 0.708 59 A CB 1.360 20.331 19.000 -0.048 0.000 1.274 59 A HN 1.808 nan 8.150 nan 0.000 0.410 60 S N 0.470 116.135 115.700 -0.058 0.000 2.610 60 S HA 0.686 5.157 4.470 0.002 0.000 0.273 60 S C -0.302 174.242 174.600 -0.093 0.000 1.274 60 S CA -0.566 57.593 58.200 -0.068 0.000 1.023 60 S CB 1.336 64.502 63.200 -0.057 0.000 0.962 60 S HN 0.927 nan 8.310 nan 0.000 0.523 61 V N 3.091 122.940 119.914 -0.109 0.000 2.448 61 V HA 0.429 4.550 4.120 0.002 0.000 0.295 61 V C -2.385 173.591 176.094 -0.197 0.000 1.025 61 V CA -1.947 60.262 62.300 -0.152 0.000 0.859 61 V CB 1.162 32.906 31.823 -0.132 0.000 0.988 61 V HN 0.796 nan 8.190 nan 0.000 0.431 62 P HA 0.183 nan 4.420 nan 0.000 0.266 62 P C -0.854 176.214 177.300 -0.385 0.000 1.195 62 P CA 0.049 62.853 63.100 -0.494 0.000 0.768 62 P CB 0.559 31.552 31.700 -1.179 0.000 0.838 63 V N 3.136 122.999 119.914 -0.085 0.000 2.409 63 V HA 0.655 4.776 4.120 0.002 0.000 0.291 63 V C 0.768 177.073 176.094 0.352 0.000 1.020 63 V CA -0.318 62.041 62.300 0.098 0.000 0.848 63 V CB 1.500 33.352 31.823 0.048 0.000 0.990 63 V HN 0.759 nan 8.190 nan 0.000 0.430 64 G N 3.487 112.548 108.800 0.434 0.000 2.601 64 G HA2 0.813 4.774 3.960 0.002 0.000 0.317 64 G HA3 0.813 4.774 3.960 0.002 0.000 0.317 64 G C -1.015 173.935 174.900 0.083 0.000 1.246 64 G CA -0.511 44.725 45.100 0.227 0.000 1.012 64 G HN 0.635 nan 8.290 nan 0.000 0.494 65 E N -0.694 119.508 120.200 0.005 0.000 2.308 65 E HA 0.434 4.785 4.350 0.002 0.000 0.275 65 E C -1.351 175.233 176.600 -0.027 0.000 0.890 65 E CA -0.504 55.887 56.400 -0.015 0.000 0.754 65 E CB 2.823 32.502 29.700 -0.034 0.000 1.207 65 E HN 0.192 nan 8.360 nan 0.000 0.426 66 L N 2.025 123.238 121.223 -0.017 0.000 2.362 66 L HA 0.417 4.758 4.340 0.002 0.000 0.275 66 L C -0.858 176.005 176.870 -0.011 0.000 0.998 66 L CA -0.934 53.897 54.840 -0.015 0.000 0.820 66 L CB 1.748 43.804 42.059 -0.004 0.000 1.270 66 L HN 0.480 nan 8.230 nan 0.000 0.415 67 D N 4.256 124.652 120.400 -0.007 0.000 2.349 67 D HA 0.534 5.175 4.640 0.002 0.000 0.232 67 D C -0.890 175.422 176.300 0.020 0.000 1.071 67 D CA -0.059 53.943 54.000 0.003 0.000 0.832 67 D CB 1.059 41.860 40.800 0.001 0.000 1.086 67 D HN 0.261 nan 8.370 nan 0.000 0.504 68 I N 2.492 123.080 120.570 0.030 0.000 2.465 68 I HA 0.299 4.470 4.170 0.002 0.000 0.291 68 I C 0.157 176.316 176.117 0.070 0.000 1.014 68 I CA -0.658 60.672 61.300 0.049 0.000 1.093 68 I CB 2.313 40.336 38.000 0.038 0.000 1.267 68 I HN 0.222 nan 8.210 nan 0.000 0.431 69 T N 6.313 120.940 114.554 0.121 0.000 2.916 69 T HA 0.614 4.966 4.350 0.002 0.000 0.292 69 T C -0.823 174.004 174.700 0.212 0.000 1.055 69 T CA -0.540 61.642 62.100 0.136 0.000 1.009 69 T CB 1.236 70.185 68.868 0.135 0.000 1.118 69 T HN 0.333 nan 8.240 nan 0.000 0.497 70 L N 3.749 125.061 121.223 0.147 0.000 2.290 70 L HA 0.436 4.778 4.340 0.002 0.000 0.284 70 L C -0.934 176.062 176.870 0.210 0.000 1.078 70 L CA -0.710 54.247 54.840 0.194 0.000 0.815 70 L CB 0.565 42.687 42.059 0.106 0.000 1.162 70 L HN 0.668 nan 8.230 nan 0.000 0.435 71 Y N 2.803 123.146 120.300 0.073 0.000 2.387 71 Y HA 0.543 5.094 4.550 0.002 0.000 0.336 71 Y C 0.132 176.071 175.900 0.066 0.000 1.067 71 Y CA -0.831 57.303 58.100 0.057 0.000 1.114 71 Y CB 1.553 40.032 38.460 0.032 0.000 1.208 71 Y HN 0.502 nan 8.280 nan 0.000 0.458 72 R N 1.090 121.666 120.500 0.127 0.000 2.795 72 R HA 0.857 5.198 4.340 0.002 0.000 0.275 72 R C -1.664 174.639 176.300 0.004 0.000 0.981 72 R CA -0.905 55.215 56.100 0.032 0.000 0.917 72 R CB 2.362 32.670 30.300 0.012 0.000 1.202 72 R HN 0.587 nan 8.270 nan 0.000 0.469 82 H N -0.442 118.642 119.070 0.024 0.000 2.855 82 H HA 0.806 5.363 4.556 0.002 0.000 0.363 82 H C -0.905 174.450 175.328 0.045 0.000 1.185 82 H CA -0.882 55.194 56.048 0.046 0.000 1.174 82 H CB 1.873 31.664 29.762 0.049 0.000 1.857 82 H HN 0.482 nan 8.280 nan 0.000 0.565 83 E N 1.193 121.512 120.200 0.198 0.000 2.263 83 E HA 0.381 4.733 4.350 0.002 0.000 0.268 83 E C -3.004 173.676 176.600 0.134 0.000 0.884 83 E CA -2.513 53.958 56.400 0.117 0.000 0.766 83 E CB 1.762 31.496 29.700 0.057 0.000 1.196 83 E HN 0.258 nan 8.360 nan 0.000 0.416 84 P HA 0.277 nan 4.420 nan 0.000 0.282 84 P C -0.880 176.437 177.300 0.027 0.000 1.262 84 P CA -0.152 62.998 63.100 0.085 0.000 0.773 84 P CB 0.578 32.312 31.700 0.057 0.000 0.879 85 L N 2.670 123.910 121.223 0.028 0.000 2.354 85 L HA 0.466 4.807 4.340 0.002 0.000 0.269 85 L C -0.107 176.758 176.870 -0.009 0.000 1.005 85 L CA -1.539 53.253 54.840 -0.080 0.000 0.819 85 L CB 2.156 43.997 42.059 -0.363 0.000 1.311 85 L HN 0.019 nan 8.230 nan 0.000 0.423 86 V N 2.074 121.970 119.914 -0.030 0.000 2.446 86 V HA -0.012 4.109 4.120 0.002 0.000 0.276 86 V C 1.027 177.126 176.094 0.008 0.000 1.030 86 V CA 0.146 62.442 62.300 -0.006 0.000 1.033 86 V CB 0.837 32.648 31.823 -0.019 0.000 0.993 86 V HN 0.781 nan 8.190 nan 0.000 0.477 87 K N 3.486 123.910 120.400 0.040 0.000 2.356 87 K HA 0.324 4.645 4.320 0.002 0.000 0.195 87 K C 0.644 177.257 176.600 0.023 0.000 1.037 87 K CA 0.776 57.095 56.287 0.053 0.000 1.014 87 K CB 0.456 33.004 32.500 0.081 0.000 0.815 87 K HN 0.873 nan 8.250 nan 0.000 0.507 88 G N -0.507 108.298 108.800 0.007 0.000 2.655 88 G HA2 0.323 4.285 3.960 0.002 0.000 0.296 88 G HA3 0.323 4.285 3.960 0.002 0.000 0.296 88 G C -1.519 173.369 174.900 -0.020 0.000 1.485 88 G CA -0.621 44.475 45.100 -0.007 0.000 0.869 88 G HN -0.051 nan 8.290 nan 0.000 0.540 89 T N 0.922 115.457 114.554 -0.033 0.000 2.881 89 T HA 0.541 4.892 4.350 0.002 0.000 0.290 89 T C -0.808 173.853 174.700 -0.064 0.000 1.000 89 T CA -0.694 61.376 62.100 -0.050 0.000 0.978 89 T CB 1.677 70.510 68.868 -0.057 0.000 0.997 89 T HN 0.541 nan 8.240 nan 0.000 0.443 90 N N 2.707 121.361 118.700 -0.077 0.000 2.690 90 N HA 0.350 5.091 4.740 0.002 0.000 0.255 90 N C -1.494 173.924 175.510 -0.153 0.000 1.195 90 N CA -0.450 52.545 53.050 -0.092 0.000 0.790 90 N CB 0.780 39.233 38.487 -0.056 0.000 1.216 90 N HN 0.338 nan 8.380 nan 0.000 0.528 91 V N 4.753 124.506 119.914 -0.269 0.000 2.313 91 V HA 0.384 4.506 4.120 0.002 0.000 0.262 91 V C -1.834 173.830 176.094 -0.716 0.000 1.011 91 V CA -0.961 60.983 62.300 -0.593 0.000 0.858 91 V CB 1.271 32.779 31.823 -0.525 0.000 1.104 91 V HN 0.448 nan 8.190 nan 0.000 0.456 92 P HA 0.267 nan 4.420 nan 0.000 0.235 92 P C -0.666 176.588 177.300 -0.077 0.000 1.725 92 P CA 0.156 63.127 63.100 -0.215 0.000 0.894 92 P CB -0.632 31.050 31.700 -0.030 0.000 1.704 93 F N -2.999 116.948 119.950 -0.005 0.000 2.693 93 F HA 0.700 5.228 4.527 0.001 0.000 0.309 93 F C -3.138 172.660 175.800 -0.003 0.000 1.129 93 F CA -3.379 54.618 58.000 -0.004 0.000 0.948 93 F CB -0.259 38.739 39.000 -0.005 0.000 1.315 93 F HN -0.368 nan 8.300 nan 0.000 0.447 94 P HA 0.331 nan 4.420 nan 0.000 0.271 94 P C 0.130 177.559 177.300 0.214 0.000 1.218 94 P CA -0.347 62.835 63.100 0.136 0.000 0.780 94 P CB 1.663 33.425 31.700 0.103 0.000 0.901 95 V N 0.667 120.653 119.914 0.120 0.000 3.570 95 V HA 0.014 4.135 4.120 0.002 0.000 0.257 95 V C 0.515 176.654 176.094 0.076 0.000 1.272 95 V CA 0.774 63.147 62.300 0.121 0.000 1.079 95 V CB 0.034 31.900 31.823 0.071 0.000 0.829 95 V HN 0.573 nan 8.190 nan 0.000 0.454 96 T N 1.769 116.355 114.554 0.055 0.000 2.867 96 T HA 0.096 4.447 4.350 0.002 0.000 0.297 96 T C 0.734 175.457 174.700 0.039 0.000 0.989 96 T CA 0.558 62.681 62.100 0.038 0.000 1.159 96 T CB 0.175 69.059 68.868 0.027 0.000 0.928 96 T HN 0.623 nan 8.240 nan 0.000 0.538 97 E N -0.156 120.063 120.200 0.032 0.000 3.673 97 E HA -0.196 4.156 4.350 0.002 0.000 0.309 97 E C 0.223 176.841 176.600 0.030 0.000 0.819 97 E CA 0.613 57.030 56.400 0.027 0.000 1.111 97 E CB -0.296 29.416 29.700 0.022 0.000 1.561 97 E HN 0.353 nan 8.360 nan 0.000 0.450 98 R N 0.743 121.267 120.500 0.040 0.000 2.674 98 R HA 0.378 4.719 4.340 0.002 0.000 0.266 98 R C 0.062 176.387 176.300 0.041 0.000 1.016 98 R CA -0.973 55.151 56.100 0.040 0.000 1.062 98 R CB 0.298 30.633 30.300 0.058 0.000 1.142 98 R HN 0.008 nan 8.270 nan 0.000 0.517 99 N N 0.389 119.110 118.700 0.035 0.000 2.420 99 N HA 0.115 4.856 4.740 0.002 0.000 0.249 99 N C -1.281 174.262 175.510 0.054 0.000 1.033 99 N CA -0.224 52.853 53.050 0.046 0.000 0.944 99 N CB 0.740 39.254 38.487 0.045 0.000 1.113 99 N HN 0.195 nan 8.380 nan 0.000 0.502 100 V N 5.463 125.418 119.914 0.070 0.000 2.383 100 V HA 0.345 4.466 4.120 0.002 0.000 0.275 100 V C 0.482 176.629 176.094 0.087 0.000 1.036 100 V CA -0.571 61.780 62.300 0.085 0.000 0.889 100 V CB 0.521 32.401 31.823 0.095 0.000 0.985 100 V HN 0.556 nan 8.190 nan 0.000 0.459 101 I N 6.353 126.973 120.570 0.084 0.000 2.330 101 I HA 0.322 4.493 4.170 0.002 0.000 0.286 101 I C 0.008 176.180 176.117 0.090 0.000 1.025 101 I CA -0.232 61.129 61.300 0.102 0.000 1.197 101 I CB 0.920 38.966 38.000 0.077 0.000 1.358 101 I HN 0.392 nan 8.210 nan 0.000 0.467 102 L N 6.718 127.999 121.223 0.095 0.000 2.461 102 L HA 0.329 4.670 4.340 0.002 0.000 0.272 102 L C -0.265 176.655 176.870 0.084 0.000 1.197 102 L CA -0.307 54.581 54.840 0.080 0.000 0.836 102 L CB 0.754 42.854 42.059 0.070 0.000 1.105 102 L HN 0.300 nan 8.230 nan 0.000 0.477 103 V N 1.631 121.585 119.914 0.067 0.000 2.577 103 V HA 0.485 4.606 4.120 0.002 0.000 0.303 103 V C -0.694 175.435 176.094 0.058 0.000 1.042 103 V CA -0.608 61.731 62.300 0.065 0.000 0.872 103 V CB 1.966 33.818 31.823 0.047 0.000 0.998 103 V HN 0.678 nan 8.190 nan 0.000 0.423 104 D N 1.459 121.898 120.400 0.065 0.000 2.552 104 D HA 0.349 4.990 4.640 0.002 0.000 0.239 104 D C 0.163 176.500 176.300 0.062 0.000 1.139 104 D CA -0.334 53.702 54.000 0.059 0.000 0.914 104 D CB 2.665 43.501 40.800 0.060 0.000 1.461 104 D HN 0.611 nan 8.370 nan 0.000 0.462 105 D N -0.384 120.051 120.400 0.058 0.000 2.137 105 D HA -0.012 4.629 4.640 0.002 0.000 0.202 105 D C 0.442 176.774 176.300 0.055 0.000 0.970 105 D CA 0.851 54.885 54.000 0.056 0.000 0.837 105 D CB 0.134 40.965 40.800 0.051 0.000 0.981 105 D HN 0.085 nan 8.370 nan 0.000 0.475 106 V N 0.648 120.597 119.914 0.058 0.000 2.760 106 V HA 0.338 4.459 4.120 0.002 0.000 0.309 106 V C -1.059 175.093 176.094 0.096 0.000 1.077 106 V CA -1.141 61.198 62.300 0.065 0.000 0.910 106 V CB 2.347 34.194 31.823 0.041 0.000 1.008 106 V HN 0.106 nan 8.190 nan 0.000 0.424 107 L N 4.448 125.737 121.223 0.110 0.000 2.282 107 L HA 0.585 4.926 4.340 0.002 0.000 0.288 107 L C -0.544 176.465 176.870 0.232 0.000 1.033 107 L CA 0.442 55.365 54.840 0.138 0.000 0.807 107 L CB 0.716 42.835 42.059 0.100 0.000 1.209 107 L HN 0.685 nan 8.230 nan 0.000 0.423 108 F N 1.585 121.562 119.950 0.045 0.000 2.021 108 F HA 0.103 4.631 4.527 0.002 0.000 0.211 108 F C 1.738 177.579 175.800 0.068 0.000 1.258 108 F CA 0.379 58.418 58.000 0.065 0.000 1.286 108 F CB 0.583 39.611 39.000 0.046 0.000 1.870 108 F HN 0.496 nan 8.300 nan 0.000 0.187 109 T N -1.352 113.004 114.554 -0.331 0.000 2.915 109 T HA 0.136 4.487 4.350 0.002 0.000 0.269 109 T C 1.543 176.181 174.700 -0.103 0.000 1.071 109 T CA 1.345 63.242 62.100 -0.337 0.000 1.132 109 T CB -0.401 68.207 68.868 -0.432 0.000 0.878 109 T HN 1.233 nan 8.240 nan 0.000 0.479 110 G N 1.355 110.140 108.800 -0.024 0.000 2.175 110 G HA2 -0.311 3.650 3.960 0.002 0.000 0.244 110 G HA3 -0.311 3.650 3.960 0.002 0.000 0.244 110 G C 1.070 175.969 174.900 -0.002 0.000 0.982 110 G CA 0.374 45.475 45.100 0.002 0.000 0.641 110 G HN 0.564 nan 8.290 nan 0.000 0.527 111 R N -0.024 120.465 120.500 -0.017 0.000 2.096 111 R HA 0.008 4.349 4.340 0.002 0.000 0.235 111 R C 2.676 178.984 176.300 0.014 0.000 1.127 111 R CA 1.856 57.952 56.100 -0.006 0.000 0.968 111 R CB -0.526 29.767 30.300 -0.012 0.000 0.861 111 R HN 0.426 nan 8.270 nan 0.000 0.440 112 T N 0.602 115.172 114.554 0.027 0.000 2.746 112 T HA -0.088 4.263 4.350 0.002 0.000 0.267 112 T C 1.985 176.703 174.700 0.030 0.000 1.039 112 T CA 1.229 63.350 62.100 0.035 0.000 1.142 112 T CB -0.142 68.754 68.868 0.048 0.000 0.866 112 T HN -0.008 nan 8.240 nan 0.000 0.444 113 V N 1.671 121.604 119.914 0.032 0.000 2.407 113 V HA -0.137 3.984 4.120 0.002 0.000 0.248 113 V C 2.693 178.799 176.094 0.020 0.000 1.055 113 V CA 1.453 63.771 62.300 0.030 0.000 1.049 113 V CB -0.622 31.222 31.823 0.035 0.000 0.662 113 V HN 0.371 nan 8.190 nan 0.000 0.455 114 R N 0.423 120.931 120.500 0.013 0.000 2.091 114 R HA -0.186 4.155 4.340 0.002 0.000 0.238 114 R C 2.277 178.580 176.300 0.005 0.000 1.136 114 R CA 1.842 57.946 56.100 0.006 0.000 0.959 114 R CB -0.433 29.867 30.300 0.001 0.000 0.856 114 R HN 0.482 nan 8.270 nan 0.000 0.437 115 A N 0.700 123.524 122.820 0.006 0.000 1.902 115 A HA -0.094 4.228 4.320 0.002 0.000 0.217 115 A C 2.363 179.949 177.584 0.003 0.000 1.181 115 A CA 1.757 53.795 52.037 0.001 0.000 0.623 115 A CB -0.666 18.337 19.000 0.004 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.443 116 A N -0.663 122.164 122.820 0.011 0.000 1.898 116 A HA -0.092 4.229 4.320 0.002 0.000 0.216 116 A C 2.289 179.881 177.584 0.013 0.000 1.181 116 A CA 1.831 53.876 52.037 0.014 0.000 0.620 116 A CB -0.535 18.479 19.000 0.023 0.000 0.819 116 A HN 0.632 nan 8.150 nan 0.000 0.442 117 M N -0.374 119.235 119.600 0.015 0.000 2.086 117 M HA -0.185 4.296 4.480 0.002 0.000 0.261 117 M C 1.168 177.473 176.300 0.007 0.000 1.067 117 M CA 2.341 57.650 55.300 0.015 0.000 1.116 117 M CB -0.374 32.235 32.600 0.014 0.000 1.348 117 M HN 0.313 nan 8.290 nan 0.000 0.407 118 D N 0.794 121.195 120.400 0.001 0.000 2.144 118 D HA -0.100 4.542 4.640 0.002 0.000 0.199 118 D C 2.000 178.295 176.300 -0.008 0.000 0.984 118 D CA 1.632 55.629 54.000 -0.005 0.000 0.834 118 D CB -0.336 40.458 40.800 -0.009 0.000 0.955 118 D HN 0.538 nan 8.370 nan 0.000 0.465 119 A N 0.613 123.428 122.820 -0.008 0.000 1.902 119 A HA -0.141 4.181 4.320 0.002 0.000 0.217 119 A C 2.538 180.114 177.584 -0.012 0.000 1.181 119 A CA 1.257 53.286 52.037 -0.014 0.000 0.623 119 A CB -0.749 18.242 19.000 -0.014 0.000 0.818 119 A HN 0.149 nan 8.150 nan 0.000 0.443 120 V N -0.019 119.893 119.914 -0.002 0.000 2.295 120 V HA -0.299 3.822 4.120 0.002 0.000 0.246 120 V C 2.587 178.683 176.094 0.003 0.000 1.049 120 V CA 2.188 64.490 62.300 0.003 0.000 1.024 120 V CB -0.699 31.136 31.823 0.021 0.000 0.648 120 V HN 0.576 nan 8.190 nan 0.000 0.447 121 M N -0.375 119.227 119.600 0.003 0.000 2.460 121 M HA -0.139 4.343 4.480 0.002 0.000 0.263 121 M C 1.485 177.783 176.300 -0.003 0.000 1.071 121 M CA 1.343 56.645 55.300 0.003 0.000 1.096 121 M CB -0.375 32.226 32.600 0.003 0.000 1.408 121 M HN 0.285 nan 8.290 nan 0.000 0.463 122 D N -0.065 120.330 120.400 -0.009 0.000 2.349 122 D HA 0.096 4.738 4.640 0.002 0.000 0.214 122 D C 1.684 177.973 176.300 -0.018 0.000 1.063 122 D CA 0.386 54.378 54.000 -0.014 0.000 0.847 122 D CB 0.280 41.069 40.800 -0.017 0.000 0.933 122 D HN 0.269 nan 8.370 nan 0.000 0.513 123 L N -0.941 120.271 121.223 -0.019 0.000 2.341 123 L HA 0.303 4.644 4.340 0.002 0.000 0.214 123 L C 1.377 178.237 176.870 -0.018 0.000 1.115 123 L CA 0.523 55.347 54.840 -0.027 0.000 0.820 123 L CB 0.070 42.104 42.059 -0.041 0.000 0.944 123 L HN 0.114 nan 8.230 nan 0.000 0.452 124 G N -0.984 107.812 108.800 -0.006 0.000 2.335 124 G HA2 0.224 4.186 3.960 0.002 0.000 0.291 124 G HA3 0.224 4.186 3.960 0.002 0.000 0.291 124 G C -1.384 173.521 174.900 0.008 0.000 1.261 124 G CA -0.782 44.319 45.100 0.002 0.000 0.871 124 G HN -0.165 nan 8.290 nan 0.000 0.491 125 R N 1.614 122.122 120.500 0.014 0.000 2.651 125 R HA 0.374 4.715 4.340 0.002 0.000 0.282 125 R C -2.645 173.668 176.300 0.022 0.000 1.565 125 R CA -1.746 54.363 56.100 0.015 0.000 1.661 125 R CB 0.913 31.220 30.300 0.012 0.000 1.189 125 R HN 0.409 nan 8.270 nan 0.000 0.621 126 P HA 0.041 nan 4.420 nan 0.000 0.269 126 P C 0.571 177.888 177.300 0.028 0.000 1.215 126 P CA 0.040 63.161 63.100 0.035 0.000 0.780 126 P CB 0.986 32.710 31.700 0.041 0.000 0.898 127 A N 3.835 126.673 122.820 0.030 0.000 1.902 127 A HA -0.111 4.210 4.320 0.002 0.000 0.217 127 A C 1.123 178.722 177.584 0.025 0.000 1.181 127 A CA 1.347 53.398 52.037 0.025 0.000 0.623 127 A CB -0.440 18.574 19.000 0.024 0.000 0.818 127 A HN 0.755 nan 8.150 nan 0.000 0.443 128 R N -2.183 118.336 120.500 0.032 0.000 2.692 128 R HA 0.730 5.071 4.340 0.002 0.000 0.269 128 R C -1.832 174.493 176.300 0.042 0.000 1.030 128 R CA -0.808 55.312 56.100 0.033 0.000 0.882 128 R CB 0.863 31.183 30.300 0.033 0.000 1.250 128 R HN 0.072 nan 8.270 nan 0.000 0.465 129 I N 1.648 122.242 120.570 0.040 0.000 2.433 129 I HA 0.332 4.503 4.170 0.002 0.000 0.292 129 I C -0.338 175.811 176.117 0.053 0.000 1.001 129 I CA -0.834 60.496 61.300 0.050 0.000 1.119 129 I CB 2.192 40.216 38.000 0.040 0.000 1.289 129 I HN 0.514 nan 8.210 nan 0.000 0.438 130 Q N 4.713 124.565 119.800 0.086 0.000 2.416 130 Q HA 0.713 5.055 4.340 0.002 0.000 0.279 130 Q C -1.500 174.576 176.000 0.127 0.000 1.101 130 Q CA -1.069 54.798 55.803 0.106 0.000 0.830 130 Q CB 3.342 32.212 28.738 0.220 0.000 1.402 130 Q HN 0.391 nan 8.270 nan 0.000 0.445 131 L N 0.549 121.846 121.223 0.123 0.000 2.409 131 L HA 0.772 5.113 4.340 0.002 0.000 0.272 131 L C -1.828 175.182 176.870 0.233 0.000 0.980 131 L CA -0.275 54.647 54.840 0.137 0.000 0.826 131 L CB 1.780 43.880 42.059 0.069 0.000 1.268 131 L HN 0.699 nan 8.230 nan 0.000 0.407 132 A N 5.022 127.996 122.820 0.257 0.000 2.331 132 A HA 0.838 5.159 4.320 0.002 0.000 0.320 132 A C -1.001 176.675 177.584 0.154 0.000 1.138 132 A CA -0.200 52.006 52.037 0.281 0.000 0.790 132 A CB 1.410 20.538 19.000 0.215 0.000 1.206 132 A HN 1.246 nan 8.150 nan 0.000 0.470 133 V N 1.294 121.290 119.914 0.136 0.000 2.876 133 V HA 0.586 4.708 4.120 0.002 0.000 0.312 133 V C 0.640 176.786 176.094 0.087 0.000 1.085 133 V CA -0.613 61.745 62.300 0.097 0.000 0.945 133 V CB 1.432 33.306 31.823 0.085 0.000 1.017 133 V HN 0.887 nan 8.190 nan 0.000 0.428 134 L N 3.603 124.869 121.223 0.070 0.000 2.093 134 L HA 0.265 4.606 4.340 0.002 0.000 0.208 134 L C 0.564 177.468 176.870 0.056 0.000 1.085 134 L CA 2.004 56.880 54.840 0.060 0.000 0.755 134 L CB 0.265 42.355 42.059 0.051 0.000 0.904 134 L HN 0.651 nan 8.230 nan 0.000 0.435 135 V N 0.158 120.106 119.914 0.056 0.000 2.686 135 V HA 0.341 4.462 4.120 0.002 0.000 0.306 135 V C -1.298 174.831 176.094 0.059 0.000 1.065 135 V CA -1.025 61.304 62.300 0.050 0.000 0.894 135 V CB 1.695 33.541 31.823 0.038 0.000 1.004 135 V HN 0.039 nan 8.190 nan 0.000 0.424 136 D N 3.682 124.117 120.400 0.057 0.000 2.349 136 D HA 0.343 4.984 4.640 0.002 0.000 0.232 136 D C 0.834 177.175 176.300 0.068 0.000 1.071 136 D CA -0.657 53.384 54.000 0.067 0.000 0.832 136 D CB 1.415 42.247 40.800 0.053 0.000 1.086 136 D HN 0.663 nan 8.370 nan 0.000 0.504 137 R N 2.853 123.414 120.500 0.101 0.000 2.393 137 R HA 0.446 4.787 4.340 0.002 0.000 0.244 137 R C 1.090 177.491 176.300 0.168 0.000 0.920 137 R CA -0.027 56.137 56.100 0.106 0.000 1.076 137 R CB -0.002 30.328 30.300 0.050 0.000 1.119 137 R HN 0.427 nan 8.270 nan 0.000 0.524 138 G N 1.489 110.364 108.800 0.125 0.000 2.645 138 G HA2 -0.309 3.652 3.960 0.002 0.000 0.239 138 G HA3 -0.309 3.652 3.960 0.002 0.000 0.239 138 G C -0.202 174.803 174.900 0.175 0.000 1.331 138 G CA -0.162 44.952 45.100 0.024 0.000 0.890 138 G HN 0.601 nan 8.290 nan 0.000 0.572 139 H N -2.046 117.109 119.070 0.142 0.000 2.886 139 H HA -0.136 4.421 4.556 0.002 0.000 0.294 139 H C 1.249 176.554 175.328 -0.037 0.000 1.246 139 H CA 1.378 57.486 56.048 0.099 0.000 1.142 139 H CB -1.132 28.785 29.762 0.258 0.000 1.358 139 H HN 0.767 nan 8.280 nan 0.000 0.406 140 R N 1.381 121.898 120.500 0.028 0.000 2.640 140 R HA 0.049 4.391 4.340 0.002 0.000 0.270 140 R C 1.220 177.494 176.300 -0.043 0.000 1.024 140 R CA 0.757 56.846 56.100 -0.018 0.000 1.085 140 R CB 0.353 30.648 30.300 -0.008 0.000 0.963 140 R HN 0.474 nan 8.270 nan 0.000 0.426 141 E N 2.537 122.693 120.200 -0.073 0.000 2.583 141 E HA 0.198 4.550 4.350 0.002 0.000 0.213 141 E C -0.402 176.174 176.600 -0.041 0.000 0.989 141 E CA 0.034 56.397 56.400 -0.062 0.000 0.991 141 E CB 0.453 30.097 29.700 -0.093 0.000 1.040 141 E HN 0.311 nan 8.360 nan 0.000 0.481 142 L N 0.861 122.064 121.223 -0.033 0.000 2.409 142 L HA 0.397 4.739 4.340 0.002 0.000 0.255 142 L C -2.418 174.442 176.870 -0.016 0.000 1.027 142 L CA -2.268 52.559 54.840 -0.022 0.000 0.834 142 L CB 2.293 44.340 42.059 -0.020 0.000 1.426 142 L HN -0.212 nan 8.230 nan 0.000 0.411 143 P HA 0.209 nan 4.420 nan 0.000 0.220 143 P C -0.895 176.399 177.300 -0.010 0.000 1.806 143 P CA 0.132 63.225 63.100 -0.012 0.000 0.976 143 P CB -0.248 31.445 31.700 -0.011 0.000 1.952 144 I N 2.585 123.150 120.570 -0.008 0.000 2.530 144 I HA 0.446 4.617 4.170 0.002 0.000 0.297 144 I C 0.747 176.861 176.117 -0.005 0.000 1.011 144 I CA -1.024 60.273 61.300 -0.005 0.000 1.107 144 I CB 2.453 40.454 38.000 0.002 0.000 1.285 144 I HN 0.216 nan 8.210 nan 0.000 0.436 145 R N 3.648 124.141 120.500 -0.010 0.000 2.740 145 R HA 0.891 5.232 4.340 0.002 0.000 0.273 145 R C -1.057 175.231 176.300 -0.020 0.000 0.998 145 R CA -0.883 55.209 56.100 -0.014 0.000 0.900 145 R CB 1.619 31.902 30.300 -0.029 0.000 1.223 145 R HN 0.545 nan 8.270 nan 0.000 0.466 146 A N 1.102 123.913 122.820 -0.014 0.000 2.354 146 A HA 0.208 4.529 4.320 0.002 0.000 0.269 146 A C 0.002 177.522 177.584 -0.107 0.000 1.109 146 A CA -0.598 51.426 52.037 -0.021 0.000 0.800 146 A CB 0.242 19.259 19.000 0.028 0.000 1.045 146 A HN 0.922 nan 8.150 nan 0.000 0.489 147 D N 0.446 120.718 120.400 -0.212 0.000 2.194 147 D HA 0.045 4.686 4.640 0.002 0.000 0.204 147 D C -0.562 175.282 176.300 -0.760 0.000 0.964 147 D CA 1.614 55.269 54.000 -0.575 0.000 0.846 147 D CB 0.069 40.342 40.800 -0.880 0.000 0.962 147 D HN 0.528 nan 8.370 nan 0.000 0.490 148 F N 0.103 120.066 119.950 0.021 0.000 2.561 148 F HA 0.397 4.925 4.527 0.002 0.000 0.313 148 F C -0.358 175.457 175.800 0.025 0.000 1.126 148 F CA -1.029 56.985 58.000 0.023 0.000 0.918 148 F CB 2.219 41.234 39.000 0.024 0.000 1.199 148 F HN -0.436 nan 8.300 nan 0.000 0.444 149 V N 1.878 121.900 119.914 0.180 0.000 2.638 149 V HA 0.473 4.594 4.120 0.002 0.000 0.306 149 V C 0.583 176.737 176.094 0.099 0.000 1.052 149 V CA -0.529 61.840 62.300 0.114 0.000 0.885 149 V CB 1.680 33.544 31.823 0.068 0.000 0.999 149 V HN 0.978 nan 8.190 nan 0.000 0.424 150 G N 3.130 111.979 108.800 0.082 0.000 2.404 150 G HA2 -0.014 3.947 3.960 0.002 0.000 0.214 150 G HA3 -0.014 3.947 3.960 0.002 0.000 0.214 150 G C 0.450 175.380 174.900 0.051 0.000 1.189 150 G CA 0.723 45.861 45.100 0.064 0.000 0.789 150 G HN 0.559 nan 8.290 nan 0.000 0.533 151 K N -0.125 120.303 120.400 0.046 0.000 2.543 151 K HA 0.235 4.556 4.320 0.002 0.000 0.255 151 K C -1.671 174.950 176.600 0.035 0.000 0.934 151 K CA -0.640 55.668 56.287 0.036 0.000 0.810 151 K CB 1.269 33.787 32.500 0.030 0.000 1.315 151 K HN 0.155 nan 8.250 nan 0.000 0.433 152 N N 1.882 120.599 118.700 0.029 0.000 2.430 152 N HA 0.219 4.961 4.740 0.002 0.000 0.265 152 N C -1.310 174.213 175.510 0.022 0.000 1.100 152 N CA -0.446 52.619 53.050 0.025 0.000 0.961 152 N CB 1.457 39.954 38.487 0.017 0.000 1.075 152 N HN 0.069 nan 8.380 nan 0.000 0.478 153 V N 4.419 124.348 119.914 0.026 0.000 2.305 153 V HA 0.300 4.421 4.120 0.002 0.000 0.275 153 V C -2.162 173.950 176.094 0.029 0.000 1.020 153 V CA -1.779 60.535 62.300 0.024 0.000 0.811 153 V CB 1.005 32.842 31.823 0.023 0.000 1.031 153 V HN 0.583 nan 8.190 nan 0.000 0.439 154 P HA 0.238 nan 4.420 nan 0.000 0.265 154 P C -0.038 177.297 177.300 0.058 0.000 1.193 154 P CA 0.511 63.629 63.100 0.031 0.000 0.765 154 P CB 0.476 32.188 31.700 0.019 0.000 0.823 155 T N -1.235 113.392 114.554 0.120 0.000 2.883 155 T HA 0.622 4.973 4.350 0.002 0.000 0.301 155 T C -0.140 174.722 174.700 0.269 0.000 1.158 155 T CA -0.840 61.345 62.100 0.141 0.000 1.007 155 T CB 1.141 70.067 68.868 0.096 0.000 1.186 155 T HN 0.308 nan 8.240 nan 0.000 0.499 156 S N 0.880 116.663 115.700 0.137 0.000 2.681 156 S HA 0.444 4.915 4.470 0.002 0.000 0.270 156 S C 1.086 175.651 174.600 -0.059 0.000 1.209 156 S CA -1.013 57.253 58.200 0.109 0.000 0.988 156 S CB 0.950 64.181 63.200 0.052 0.000 1.006 156 S HN 0.658 nan 8.310 nan 0.000 0.558 157 R N 0.766 121.184 120.500 -0.137 0.000 2.189 157 R HA -0.021 4.320 4.340 0.002 0.000 0.223 157 R C 2.328 178.575 176.300 -0.088 0.000 1.092 157 R CA 1.348 57.325 56.100 -0.206 0.000 0.989 157 R CB -1.182 29.047 30.300 -0.118 0.000 0.876 157 R HN 0.899 nan 8.270 nan 0.000 0.457 158 S N -0.566 115.106 115.700 -0.048 0.000 2.496 158 S HA 0.039 4.510 4.470 0.002 0.000 0.224 158 S C 0.615 175.191 174.600 -0.039 0.000 0.996 158 S CA 0.011 58.194 58.200 -0.028 0.000 0.927 158 S CB 0.207 63.403 63.200 -0.007 0.000 0.774 158 S HN 0.222 nan 8.310 nan 0.000 0.524 159 E N 0.401 120.567 120.200 -0.057 0.000 2.314 159 E HA 0.645 4.996 4.350 0.002 0.000 0.262 159 E C -1.134 175.396 176.600 -0.117 0.000 1.093 159 E CA -0.513 55.854 56.400 -0.054 0.000 0.908 159 E CB 0.889 30.571 29.700 -0.031 0.000 1.091 159 E HN 0.229 nan 8.360 nan 0.000 0.425 160 L N 1.763 122.939 121.223 -0.077 0.000 2.422 160 L HA 0.392 4.733 4.340 0.002 0.000 0.264 160 L C -0.947 175.887 176.870 -0.059 0.000 0.984 160 L CA -0.722 54.043 54.840 -0.125 0.000 0.819 160 L CB 1.627 43.630 42.059 -0.093 0.000 1.330 160 L HN 0.360 nan 8.230 nan 0.000 0.410 161 I N 3.068 123.573 120.570 -0.108 0.000 2.353 161 I HA 0.356 4.527 4.170 0.002 0.000 0.293 161 I C -0.221 175.870 176.117 -0.043 0.000 0.992 161 I CA -0.510 60.768 61.300 -0.037 0.000 1.268 161 I CB 1.743 39.714 38.000 -0.049 0.000 1.387 161 I HN 0.182 nan 8.210 nan 0.000 0.478 162 V N 7.380 127.297 119.914 0.004 0.000 2.384 162 V HA 0.343 4.464 4.120 0.002 0.000 0.287 162 V C 0.053 176.152 176.094 0.008 0.000 1.020 162 V CA -0.701 61.570 62.300 -0.047 0.000 0.850 162 V CB 2.189 33.914 31.823 -0.163 0.000 0.987 162 V HN 0.410 nan 8.190 nan 0.000 0.436 163 V N 5.305 125.219 119.914 -0.001 0.000 2.370 163 V HA 0.418 4.539 4.120 0.002 0.000 0.279 163 V C 0.025 176.127 176.094 0.014 0.000 1.029 163 V CA -0.509 61.801 62.300 0.016 0.000 0.870 163 V CB 1.458 33.295 31.823 0.023 0.000 0.984 163 V HN 0.907 nan 8.190 nan 0.000 0.451 164 E N 5.331 125.540 120.200 0.015 0.000 2.171 164 E HA 0.680 5.031 4.350 0.002 0.000 0.271 164 E C -1.244 175.354 176.600 -0.003 0.000 0.916 164 E CA -0.586 55.818 56.400 0.005 0.000 0.774 164 E CB 2.398 32.101 29.700 0.005 0.000 1.128 164 E HN 0.499 nan 8.360 nan 0.000 0.403 165 L N 1.798 123.009 121.223 -0.020 0.000 2.381 165 L HA 0.222 4.564 4.340 0.002 0.000 0.268 165 L C 1.360 178.164 176.870 -0.110 0.000 0.997 165 L CA -0.527 54.280 54.840 -0.054 0.000 0.818 165 L CB 1.982 44.014 42.059 -0.045 0.000 1.310 165 L HN 0.654 nan 8.230 nan 0.000 0.416 166 S N 0.155 115.786 115.700 -0.115 0.000 2.400 166 S HA -0.201 4.271 4.470 0.002 0.000 0.232 166 S C 1.259 175.749 174.600 -0.183 0.000 1.025 166 S CA 1.326 59.455 58.200 -0.118 0.000 0.993 166 S CB -0.228 62.919 63.200 -0.090 0.000 0.808 166 S HN 0.750 nan 8.310 nan 0.000 0.478 167 E N 1.092 121.091 120.200 -0.335 0.000 2.160 167 E HA -0.080 4.271 4.350 0.002 0.000 0.195 167 E C 2.062 178.453 176.600 -0.350 0.000 0.991 167 E CA 1.518 57.625 56.400 -0.488 0.000 0.810 167 E CB -0.314 28.672 29.700 -1.190 0.000 0.742 167 E HN 0.767 nan 8.360 nan 0.000 0.466 168 V N -3.481 116.274 119.914 -0.264 0.000 3.473 168 V HA 0.178 4.299 4.120 0.002 0.000 0.253 168 V C 0.878 176.943 176.094 -0.048 0.000 1.340 168 V CA 0.362 62.609 62.300 -0.088 0.000 1.103 168 V CB 0.391 32.233 31.823 0.032 0.000 0.881 168 V HN -0.032 nan 8.190 nan 0.000 0.451 169 D N 0.908 121.273 120.400 -0.059 0.000 2.441 169 D HA 0.273 4.914 4.640 0.002 0.000 0.210 169 D C 1.819 178.099 176.300 -0.033 0.000 1.102 169 D CA 1.097 55.077 54.000 -0.032 0.000 0.840 169 D CB 1.265 42.052 40.800 -0.022 0.000 0.990 169 D HN 0.679 nan 8.370 nan 0.000 0.505 170 G N 1.997 110.767 108.800 -0.049 0.000 2.162 170 G HA2 -0.284 3.678 3.960 0.002 0.000 0.260 170 G HA3 -0.284 3.678 3.960 0.002 0.000 0.260 170 G C 0.260 175.141 174.900 -0.032 0.000 0.976 170 G CA 0.570 45.647 45.100 -0.040 0.000 0.655 170 G HN 0.434 nan 8.290 nan 0.000 0.533 171 I N -0.451 120.100 120.570 -0.033 0.000 2.842 171 I HA 0.435 4.606 4.170 0.002 0.000 0.297 171 I C -1.735 174.368 176.117 -0.024 0.000 1.380 171 I CA -1.035 60.252 61.300 -0.022 0.000 1.018 171 I CB 1.811 39.806 38.000 -0.010 0.000 1.311 171 I HN -0.105 nan 8.210 nan 0.000 0.439 172 D N 6.579 126.968 120.400 -0.019 0.000 2.359 172 D HA 0.415 5.056 4.640 0.002 0.000 0.230 172 D C -0.949 175.350 176.300 -0.000 0.000 1.118 172 D CA 0.310 54.303 54.000 -0.012 0.000 0.844 172 D CB 1.342 42.135 40.800 -0.012 0.000 1.059 172 D HN 0.454 nan 8.370 nan 0.000 0.493 173 Q N 1.375 121.179 119.800 0.007 0.000 2.403 173 Q HA 0.399 4.741 4.340 0.002 0.000 0.267 173 Q C -2.074 173.941 176.000 0.024 0.000 0.991 173 Q CA -0.668 55.144 55.803 0.015 0.000 0.906 173 Q CB 1.777 30.525 28.738 0.017 0.000 1.422 173 Q HN 0.178 nan 8.270 nan 0.000 0.400 174 V N 2.709 122.639 119.914 0.026 0.000 2.459 174 V HA 0.743 4.864 4.120 0.002 0.000 0.295 174 V C -0.373 175.745 176.094 0.041 0.000 1.029 174 V CA -0.309 62.012 62.300 0.035 0.000 0.874 174 V CB 1.497 33.337 31.823 0.028 0.000 0.985 174 V HN 0.836 nan 8.190 nan 0.000 0.438 175 S N 4.565 120.308 115.700 0.072 0.000 2.595 175 S HA 0.798 5.270 4.470 0.002 0.000 0.281 175 S C -0.980 173.687 174.600 0.112 0.000 1.117 175 S CA -0.850 57.394 58.200 0.073 0.000 0.873 175 S CB 1.927 65.185 63.200 0.097 0.000 1.108 175 S HN 0.446 nan 8.310 nan 0.000 0.477 176 I N 2.004 122.590 120.570 0.027 0.000 2.412 176 I HA 0.477 4.649 4.170 0.002 0.000 0.296 176 I C -0.603 175.484 176.117 -0.050 0.000 0.987 176 I CA -0.527 60.797 61.300 0.039 0.000 1.180 176 I CB 1.256 39.250 38.000 -0.009 0.000 1.340 176 I HN 0.681 nan 8.210 nan 0.000 0.455 177 H N 3.449 122.495 119.070 -0.039 0.000 2.731 177 H HA 0.624 5.181 4.556 0.002 0.000 0.368 177 H C -1.061 174.244 175.328 -0.038 0.000 1.168 177 H CA -0.724 55.303 56.048 -0.034 0.000 1.181 177 H CB 1.989 31.729 29.762 -0.036 0.000 1.743 177 H HN 0.506 nan 8.280 nan 0.000 0.547 178 E N 1.324 121.567 120.200 0.071 0.000 2.352 178 E HA 0.531 4.882 4.350 0.002 0.000 0.280 178 E C -1.381 175.238 176.600 0.032 0.000 0.930 178 E CA -0.767 55.654 56.400 0.035 0.000 0.765 178 E CB 1.544 31.248 29.700 0.007 0.000 1.219 178 E HN 0.567 nan 8.360 nan 0.000 0.434 179 K N 0.000 120.414 120.400 0.023 0.000 2.780 179 K HA 0.000 4.321 4.320 0.002 0.000 0.191 179 K CA 0.000 56.296 56.287 0.015 0.000 0.838 179 K CB 0.000 32.508 32.500 0.013 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543