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 1iqw_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMQWVKQR PGQGLEWIGE DATA SEQUENCE IDPSDSYTNY NQKFKGKATL TVDTSSSTAY MQLSSLTSED SAVYYcARNR DATA SEQUENCE DYSNNWYFDV WGTGTTVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSQT DATA SEQUENCE VTcNVAHPAS STKVDKKIVP R 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.023 176.000 0.038 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 2 V N 2.451 122.386 119.914 0.034 0.000 2.529 2 V HA 0.200 4.316 4.120 -0.006 0.000 0.292 2 V C 0.019 176.138 176.094 0.042 0.000 1.028 2 V CA 0.414 62.745 62.300 0.050 0.000 1.074 2 V CB 0.939 32.738 31.823 -0.041 0.000 0.958 2 V HN 0.733 nan 8.190 nan 0.000 0.481 3 Q N 4.431 124.278 119.800 0.078 0.000 2.340 3 Q HA 0.642 4.978 4.340 -0.006 0.000 0.276 3 Q C -1.832 174.201 176.000 0.055 0.000 1.048 3 Q CA -0.653 55.179 55.803 0.049 0.000 0.832 3 Q CB 2.114 30.870 28.738 0.029 0.000 1.373 3 Q HN 0.731 nan 8.270 nan 0.000 0.409 4 L N 4.100 125.342 121.223 0.032 0.000 2.377 4 L HA 0.471 4.808 4.340 -0.006 0.000 0.270 4 L C -0.924 175.948 176.870 0.003 0.000 0.991 4 L CA -0.590 54.255 54.840 0.008 0.000 0.851 4 L CB 1.748 43.797 42.059 -0.017 0.000 1.218 4 L HN 0.637 nan 8.230 nan 0.000 0.420 5 Q N 3.659 123.450 119.800 -0.015 0.000 2.293 5 Q HA 0.548 4.884 4.340 -0.006 0.000 0.261 5 Q C -1.077 174.920 176.000 -0.006 0.000 0.960 5 Q CA -0.663 55.136 55.803 -0.006 0.000 0.882 5 Q CB 2.586 31.315 28.738 -0.014 0.000 1.275 5 Q HN 0.519 nan 8.270 nan 0.000 0.445 6 Q N 1.849 121.658 119.800 0.016 0.000 2.397 6 Q HA 0.500 4.836 4.340 -0.006 0.000 0.275 6 Q C -2.489 173.526 176.000 0.024 0.000 1.090 6 Q CA -2.294 53.527 55.803 0.031 0.000 0.809 6 Q CB 2.006 30.776 28.738 0.053 0.000 1.362 6 Q HN 0.418 nan 8.270 nan 0.000 0.431 7 P HA -0.016 nan 4.420 nan 0.000 0.271 7 P C 0.436 177.735 177.300 -0.002 0.000 1.218 7 P CA 0.096 63.200 63.100 0.008 0.000 0.780 7 P CB 0.768 32.475 31.700 0.011 0.000 0.901 8 G N 1.868 110.654 108.800 -0.023 0.000 2.440 8 G HA2 0.068 4.024 3.960 -0.006 0.000 0.218 8 G HA3 0.068 4.024 3.960 -0.006 0.000 0.218 8 G C 0.454 175.325 174.900 -0.048 0.000 1.154 8 G CA 1.086 46.163 45.100 -0.039 0.000 0.767 8 G HN 0.910 nan 8.290 nan 0.000 0.552 9 A N -1.746 121.040 122.820 -0.056 0.000 2.610 9 A HA 0.713 5.030 4.320 -0.006 0.000 0.291 9 A C -1.637 175.919 177.584 -0.046 0.000 1.086 9 A CA -0.636 51.365 52.037 -0.059 0.000 0.677 9 A CB 1.474 20.410 19.000 -0.107 0.000 1.278 9 A HN 0.017 nan 8.150 nan 0.000 0.414 10 E N 0.226 120.407 120.200 -0.032 0.000 2.278 10 E HA 0.428 4.774 4.350 -0.006 0.000 0.272 10 E C -1.987 174.605 176.600 -0.014 0.000 0.890 10 E CA -0.541 55.847 56.400 -0.020 0.000 0.770 10 E CB 2.195 31.891 29.700 -0.007 0.000 1.212 10 E HN 0.564 nan 8.360 nan 0.000 0.415 11 L N 3.906 125.125 121.223 -0.006 0.000 2.287 11 L HA 0.515 4.851 4.340 -0.006 0.000 0.287 11 L C -0.876 176.021 176.870 0.044 0.000 1.022 11 L CA -0.823 54.031 54.840 0.024 0.000 0.814 11 L CB 1.344 43.428 42.059 0.042 0.000 1.217 11 L HN 0.341 nan 8.230 nan 0.000 0.420 12 V N 2.151 122.100 119.914 0.058 0.000 2.823 12 V HA 0.632 4.748 4.120 -0.006 0.000 0.312 12 V C -0.319 175.814 176.094 0.066 0.000 1.072 12 V CA -0.977 61.352 62.300 0.048 0.000 0.937 12 V CB 1.799 33.638 31.823 0.027 0.000 1.013 12 V HN 0.765 nan 8.190 nan 0.000 0.430 13 K N 3.463 123.894 120.400 0.050 0.000 2.218 13 K HA 0.477 4.793 4.320 -0.006 0.000 0.276 13 K C -2.522 174.103 176.600 0.042 0.000 1.022 13 K CA -1.634 54.683 56.287 0.050 0.000 0.946 13 K CB 1.126 33.648 32.500 0.036 0.000 1.000 13 K HN 0.577 nan 8.250 nan 0.000 0.468 14 P HA -0.038 nan 4.420 nan 0.000 0.267 14 P C 0.448 177.762 177.300 0.024 0.000 1.200 14 P CA 0.589 63.712 63.100 0.037 0.000 0.772 14 P CB 0.570 32.293 31.700 0.037 0.000 0.855 15 G N 0.491 109.302 108.800 0.018 0.000 2.205 15 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.261 15 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.261 15 G C 0.506 175.407 174.900 0.001 0.000 0.980 15 G CA 0.274 45.379 45.100 0.008 0.000 0.632 15 G HN 0.856 nan 8.290 nan 0.000 0.533 16 A N -0.503 122.319 122.820 0.004 0.000 2.717 16 A HA 0.998 5.315 4.320 -0.006 0.000 0.262 16 A C 0.744 178.319 177.584 -0.015 0.000 1.483 16 A CA 0.912 52.946 52.037 -0.005 0.000 0.889 16 A CB 0.918 19.918 19.000 0.000 0.000 1.604 16 A HN 2.101 nan 8.150 nan 0.000 0.523 17 S N -2.441 113.243 115.700 -0.026 0.000 2.625 17 S HA 0.738 5.205 4.470 -0.006 0.000 0.271 17 S C -0.904 173.662 174.600 -0.056 0.000 1.161 17 S CA 0.032 58.204 58.200 -0.046 0.000 0.820 17 S CB 1.015 64.181 63.200 -0.056 0.000 1.137 17 S HN 2.107 nan 8.310 nan 0.000 0.470 18 V N -1.783 118.081 119.914 -0.084 0.000 3.147 18 V HA 0.783 4.899 4.120 -0.006 0.000 0.306 18 V C -1.129 174.895 176.094 -0.117 0.000 1.209 18 V CA -1.014 61.233 62.300 -0.088 0.000 1.023 18 V CB 1.694 33.466 31.823 -0.085 0.000 1.059 18 V HN 1.135 nan 8.190 nan 0.000 0.435 19 K N 2.338 122.684 120.400 -0.090 0.000 2.449 19 K HA 0.670 4.986 4.320 -0.006 0.000 0.257 19 K C -1.130 175.458 176.600 -0.020 0.000 0.989 19 K CA -0.568 55.669 56.287 -0.083 0.000 0.916 19 K CB 1.037 33.484 32.500 -0.087 0.000 1.136 19 K HN 0.783 nan 8.250 nan 0.000 0.439 20 L N 3.043 124.226 121.223 -0.066 0.000 2.349 20 L HA 0.316 4.652 4.340 -0.006 0.000 0.275 20 L C 0.426 177.405 176.870 0.182 0.000 1.115 20 L CA -0.472 54.381 54.840 0.022 0.000 0.820 20 L CB 1.389 43.418 42.059 -0.050 0.000 1.135 20 L HN 0.664 nan 8.230 nan 0.000 0.445 21 S N 1.736 117.568 115.700 0.219 0.000 2.621 21 S HA 0.622 5.089 4.470 -0.006 0.000 0.302 21 S C -0.693 173.987 174.600 0.134 0.000 1.093 21 S CA -0.780 57.512 58.200 0.153 0.000 1.017 21 S CB 2.019 65.299 63.200 0.132 0.000 1.077 21 S HN 0.766 nan 8.310 nan 0.000 0.517 22 c N 3.861 122.455 118.600 -0.009 0.000 2.892 22 c HA 0.571 5.138 4.570 -0.006 0.000 0.360 22 c C -0.928 173.075 174.090 -0.144 0.000 1.054 22 c CA -0.660 55.640 56.329 -0.048 0.000 1.326 22 c CB 0.238 42.683 42.510 -0.108 0.000 1.806 22 c HN 0.933 nan 8.230 nan 0.000 0.490 23 K N 3.641 123.960 120.400 -0.135 0.000 2.258 23 K HA 0.677 4.994 4.320 -0.006 0.000 0.284 23 K C 0.230 176.738 176.600 -0.153 0.000 1.051 23 K CA 0.215 56.391 56.287 -0.184 0.000 0.923 23 K CB 1.521 33.936 32.500 -0.141 0.000 1.046 23 K HN 0.915 nan 8.250 nan 0.000 0.474 24 A N 2.348 125.027 122.820 -0.235 0.000 2.282 24 A HA 0.669 4.985 4.320 -0.006 0.000 0.319 24 A C -0.381 177.091 177.584 -0.187 0.000 1.121 24 A CA -0.309 51.642 52.037 -0.144 0.000 0.836 24 A CB 0.760 19.687 19.000 -0.121 0.000 1.146 24 A HN 0.783 nan 8.150 nan 0.000 0.494 25 S N -0.684 114.971 115.700 -0.075 0.000 2.578 25 S HA 0.578 5.044 4.470 -0.006 0.000 0.272 25 S C 0.269 174.904 174.600 0.060 0.000 1.145 25 S CA 0.481 58.641 58.200 -0.066 0.000 0.835 25 S CB 0.739 63.911 63.200 -0.047 0.000 1.104 25 S HN 2.733 nan 8.310 nan 0.000 0.458 26 G N 0.562 109.388 108.800 0.044 0.000 2.176 26 G HA2 -0.099 3.858 3.960 -0.006 0.000 0.253 26 G HA3 -0.099 3.858 3.960 -0.006 0.000 0.253 26 G C -0.204 174.828 174.900 0.220 0.000 0.979 26 G CA 1.109 46.276 45.100 0.112 0.000 0.641 26 G HN 2.267 nan 8.290 nan 0.000 0.530 27 Y N -2.578 117.740 120.300 0.030 0.000 2.677 27 Y HA 0.635 5.182 4.550 -0.005 0.000 0.334 27 Y C -0.031 175.951 175.900 0.136 0.000 1.196 27 Y CA -0.760 57.384 58.100 0.074 0.000 1.059 27 Y CB 0.288 38.764 38.460 0.026 0.000 1.315 27 Y HN 0.172 nan 8.280 nan 0.000 0.455 28 T N 4.268 118.973 114.554 0.251 0.000 2.825 28 T HA 0.021 4.368 4.350 -0.006 0.000 0.270 28 T C 0.702 175.465 174.700 0.106 0.000 0.919 28 T CA 0.117 62.299 62.100 0.136 0.000 1.159 28 T CB -0.504 68.464 68.868 0.167 0.000 0.889 28 T HN 0.614 nan 8.240 nan 0.000 0.565 29 F N 4.144 123.882 119.950 -0.354 0.000 2.063 29 F HA -0.276 4.248 4.527 -0.006 0.000 0.298 29 F C 2.572 178.356 175.800 -0.027 0.000 1.105 29 F CA 2.456 60.244 58.000 -0.353 0.000 1.215 29 F CB -0.967 37.857 39.000 -0.293 0.000 0.972 29 F HN 0.591 nan 8.300 nan 0.000 0.483 30 T N -3.462 111.015 114.554 -0.129 0.000 3.072 30 T HA -0.076 4.270 4.350 -0.006 0.000 0.266 30 T C 2.074 176.677 174.700 -0.162 0.000 1.127 30 T CA 1.069 63.026 62.100 -0.238 0.000 1.107 30 T CB -0.590 68.203 68.868 -0.125 0.000 0.910 30 T HN 0.231 nan 8.240 nan 0.000 0.513 31 S N 0.366 116.034 115.700 -0.054 0.000 2.555 31 S HA 0.229 4.695 4.470 -0.006 0.000 0.230 31 S C -0.610 173.700 174.600 -0.483 0.000 0.978 31 S CA -0.062 57.994 58.200 -0.239 0.000 0.934 31 S CB -0.253 62.791 63.200 -0.260 0.000 0.766 31 S HN 0.729 nan 8.310 nan 0.000 0.533 32 Y N -1.706 118.591 120.300 -0.005 0.000 2.544 32 Y HA 0.422 4.969 4.550 -0.006 0.000 0.342 32 Y C -0.803 175.067 175.900 -0.049 0.000 1.062 32 Y CA -1.749 56.346 58.100 -0.009 0.000 1.023 32 Y CB 0.596 39.027 38.460 -0.047 0.000 1.308 32 Y HN 0.025 nan 8.280 nan 0.000 0.457 33 W N 2.565 123.783 121.300 -0.135 0.000 2.150 33 W HA 0.473 5.130 4.660 -0.005 0.000 0.341 33 W C -0.062 176.355 176.519 -0.170 0.000 1.276 33 W CA -0.442 56.809 57.345 -0.156 0.000 1.238 33 W CB 0.467 29.807 29.460 -0.200 0.000 1.128 33 W HN 0.290 nan 8.180 nan 0.000 0.581 34 M N 2.960 122.599 119.600 0.065 0.000 2.227 34 M HA 0.279 4.755 4.480 -0.006 0.000 0.335 34 M C -0.645 175.607 176.300 -0.081 0.000 1.053 34 M CA -0.342 54.916 55.300 -0.070 0.000 0.973 34 M CB 1.020 33.593 32.600 -0.045 0.000 1.623 34 M HN 0.318 nan 8.290 nan 0.000 0.434 35 Q N 3.251 122.843 119.800 -0.347 0.000 2.257 35 Q HA 0.448 4.784 4.340 -0.006 0.000 0.262 35 Q C -1.617 174.078 176.000 -0.509 0.000 0.997 35 Q CA -0.160 55.428 55.803 -0.359 0.000 0.873 35 Q CB 1.786 30.037 28.738 -0.813 0.000 1.312 35 Q HN 0.820 nan 8.270 nan 0.000 0.450 36 W N 0.861 122.045 121.300 -0.194 0.000 2.683 36 W HA 0.548 5.205 4.660 -0.006 0.000 0.329 36 W C -0.834 175.647 176.519 -0.063 0.000 1.037 36 W CA -0.467 56.806 57.345 -0.119 0.000 1.232 36 W CB 1.607 30.984 29.460 -0.138 0.000 1.390 36 W HN 0.200 nan 8.180 nan 0.000 0.465 37 V N 3.076 123.163 119.914 0.289 0.000 2.823 37 V HA 0.515 4.631 4.120 -0.006 0.000 0.312 37 V C -0.449 175.850 176.094 0.342 0.000 1.072 37 V CA -1.601 60.908 62.300 0.348 0.000 0.937 37 V CB 1.915 34.040 31.823 0.503 0.000 1.013 37 V HN 0.393 nan 8.190 nan 0.000 0.430 38 K N 2.959 123.484 120.400 0.208 0.000 2.244 38 K HA 0.606 4.923 4.320 -0.006 0.000 0.260 38 K C -1.008 175.626 176.600 0.056 0.000 0.951 38 K CA -0.550 55.723 56.287 -0.023 0.000 0.826 38 K CB 1.846 34.314 32.500 -0.053 0.000 1.108 38 K HN 0.817 nan 8.250 nan 0.000 0.433 39 Q N 4.408 124.181 119.800 -0.045 0.000 2.309 39 Q HA 0.292 4.628 4.340 -0.006 0.000 0.270 39 Q C -1.417 174.573 176.000 -0.017 0.000 1.023 39 Q CA -0.701 55.136 55.803 0.057 0.000 0.758 39 Q CB 1.464 30.322 28.738 0.200 0.000 1.247 39 Q HN 0.543 nan 8.270 nan 0.000 0.455 40 R N 3.997 124.513 120.500 0.025 0.000 2.460 40 R HA 0.459 4.796 4.340 -0.006 0.000 0.303 40 R C -2.342 173.986 176.300 0.046 0.000 0.968 40 R CA -2.047 54.069 56.100 0.027 0.000 0.889 40 R CB 1.254 31.584 30.300 0.050 0.000 1.123 40 R HN 0.491 nan 8.270 nan 0.000 0.455 41 P HA -0.075 nan 4.420 nan 0.000 0.261 41 P C 0.532 177.862 177.300 0.051 0.000 1.183 41 P CA 0.987 64.117 63.100 0.050 0.000 0.761 41 P CB 0.816 32.548 31.700 0.053 0.000 0.785 42 G N 3.031 111.859 108.800 0.048 0.000 2.363 42 G HA2 -0.356 3.601 3.960 -0.006 0.000 0.238 42 G HA3 -0.356 3.601 3.960 -0.006 0.000 0.238 42 G C 1.134 176.063 174.900 0.049 0.000 1.062 42 G CA 0.508 45.635 45.100 0.045 0.000 0.629 42 G HN 0.605 nan 8.290 nan 0.000 0.514 43 Q N 1.228 121.063 119.800 0.058 0.000 2.049 43 Q HA 0.356 4.692 4.340 -0.006 0.000 0.198 43 Q C 1.596 177.640 176.000 0.074 0.000 0.971 43 Q CA 2.457 58.301 55.803 0.067 0.000 0.833 43 Q CB -0.091 28.694 28.738 0.078 0.000 0.896 43 Q HN 2.089 nan 8.270 nan 0.000 0.434 44 G N 0.099 108.945 108.800 0.076 0.000 2.378 44 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.198 44 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.198 44 G C -1.233 173.737 174.900 0.116 0.000 1.223 44 G CA -0.301 44.848 45.100 0.082 0.000 1.088 44 G HN 0.249 nan 8.290 nan 0.000 0.530 45 L N 0.653 121.960 121.223 0.139 0.000 2.322 45 L HA 0.775 5.111 4.340 -0.006 0.000 0.279 45 L C 0.239 177.259 176.870 0.250 0.000 1.036 45 L CA -0.546 54.419 54.840 0.207 0.000 0.807 45 L CB 1.798 43.993 42.059 0.227 0.000 1.226 45 L HN 0.692 nan 8.230 nan 0.000 0.433 46 E N 1.232 121.610 120.200 0.296 0.000 2.275 46 E HA 0.183 4.530 4.350 -0.006 0.000 0.270 46 E C -1.838 175.003 176.600 0.401 0.000 0.882 46 E CA -0.734 55.875 56.400 0.347 0.000 0.758 46 E CB 2.146 32.051 29.700 0.342 0.000 1.195 46 E HN 0.450 nan 8.360 nan 0.000 0.419 47 W N 6.421 127.879 121.300 0.264 0.000 2.322 47 W HA 0.319 4.975 4.660 -0.005 0.000 0.307 47 W C -0.276 176.353 176.519 0.183 0.000 1.220 47 W CA -0.194 57.297 57.345 0.243 0.000 1.210 47 W CB 0.450 30.079 29.460 0.282 0.000 1.223 47 W HN 0.643 nan 8.180 nan 0.000 0.511 48 I N 4.654 124.915 120.570 -0.515 0.000 2.556 48 I HA 0.344 4.510 4.170 -0.006 0.000 0.251 48 I C 1.423 176.974 176.117 -0.944 0.000 1.105 48 I CA 0.953 61.836 61.300 -0.695 0.000 1.436 48 I CB -0.391 37.273 38.000 -0.559 0.000 1.139 48 I HN 0.584 nan 8.210 nan 0.000 0.438 49 G N 0.599 108.670 108.800 -1.215 0.000 2.322 49 G HA2 0.358 4.314 3.960 -0.006 0.000 0.295 49 G HA3 0.358 4.314 3.960 -0.006 0.000 0.295 49 G C -1.866 172.854 174.900 -0.299 0.000 1.369 49 G CA -0.618 43.879 45.100 -1.005 0.000 0.821 49 G HN 0.193 nan 8.290 nan 0.000 0.536 50 E N -1.299 118.912 120.200 0.019 0.000 2.416 50 E HA 0.797 5.144 4.350 -0.006 0.000 0.273 50 E C -1.488 175.238 176.600 0.210 0.000 0.935 50 E CA -1.105 55.480 56.400 0.308 0.000 0.784 50 E CB 3.072 33.178 29.700 0.676 0.000 1.301 50 E HN 0.869 nan 8.360 nan 0.000 0.454 51 I N 0.906 121.614 120.570 0.229 0.000 2.692 51 I HA 0.267 4.433 4.170 -0.006 0.000 0.293 51 I C -1.872 174.084 176.117 -0.267 0.000 1.200 51 I CA -0.736 60.559 61.300 -0.008 0.000 1.036 51 I CB 2.188 40.172 38.000 -0.027 0.000 1.258 51 I HN 0.592 nan 8.210 nan 0.000 0.421 52 D N 8.770 128.753 120.400 -0.696 0.000 2.313 52 D HA 0.350 4.986 4.640 -0.006 0.000 0.239 52 D C -2.005 173.974 176.300 -0.536 0.000 1.142 52 D CA -2.323 51.024 54.000 -1.089 0.000 0.847 52 D CB 2.027 41.969 40.800 -1.429 0.000 1.082 52 D HN 0.262 nan 8.370 nan 0.000 0.480 53 P HA -0.114 nan 4.420 nan 0.000 0.222 53 P C 1.341 178.478 177.300 -0.272 0.000 1.147 53 P CA 0.827 63.685 63.100 -0.403 0.000 0.790 53 P CB 0.142 31.359 31.700 -0.805 0.000 0.780 54 S N 0.206 115.736 115.700 -0.284 0.000 2.383 54 S HA -0.148 4.318 4.470 -0.006 0.000 0.227 54 S C 1.446 175.975 174.600 -0.118 0.000 1.026 54 S CA 1.590 59.685 58.200 -0.174 0.000 0.981 54 S CB -0.991 62.108 63.200 -0.167 0.000 0.818 54 S HN 0.234 nan 8.310 nan 0.000 0.472 55 D N -1.383 118.938 120.400 -0.132 0.000 2.520 55 D HA 0.254 4.891 4.640 -0.006 0.000 0.223 55 D C 0.297 176.576 176.300 -0.035 0.000 1.186 55 D CA 0.443 54.407 54.000 -0.061 0.000 0.821 55 D CB -0.184 40.594 40.800 -0.038 0.000 1.072 55 D HN 0.207 nan 8.370 nan 0.000 0.518 56 S N -0.678 114.973 115.700 -0.080 0.000 3.490 56 S HA -0.255 4.211 4.470 -0.006 0.000 0.301 56 S C -0.202 174.379 174.600 -0.030 0.000 1.233 56 S CA 0.087 58.254 58.200 -0.054 0.000 0.914 56 S CB -2.490 60.703 63.200 -0.011 0.000 1.047 56 S HN 0.663 nan 8.310 nan 0.000 0.602 57 Y N 3.227 123.425 120.300 -0.170 0.000 2.465 57 Y HA 0.416 4.962 4.550 -0.006 0.000 0.331 57 Y C 0.786 176.632 175.900 -0.089 0.000 1.102 57 Y CA 0.899 58.939 58.100 -0.100 0.000 1.358 57 Y CB 0.548 38.952 38.460 -0.094 0.000 1.213 57 Y HN 0.323 nan 8.280 nan 0.000 0.525 58 T N 2.984 117.212 114.554 -0.543 0.000 2.940 58 T HA 0.477 4.823 4.350 -0.006 0.000 0.288 58 T C -0.974 173.452 174.700 -0.458 0.000 1.033 58 T CA -1.068 60.789 62.100 -0.405 0.000 1.033 58 T CB 1.692 70.346 68.868 -0.357 0.000 1.079 58 T HN 0.630 nan 8.240 nan 0.000 0.496 59 N N 0.327 118.867 118.700 -0.268 0.000 2.454 59 N HA 0.411 5.148 4.740 -0.006 0.000 0.291 59 N C -2.171 173.225 175.510 -0.190 0.000 1.079 59 N CA -0.592 52.449 53.050 -0.014 0.000 0.893 59 N CB 1.146 39.835 38.487 0.337 0.000 1.512 59 N HN 0.703 nan 8.380 nan 0.000 0.497 60 Y N 0.665 121.007 120.300 0.070 0.000 2.549 60 Y HA 0.435 4.981 4.550 -0.006 0.000 0.339 60 Y C 0.713 176.623 175.900 0.017 0.000 1.053 60 Y CA -0.916 57.149 58.100 -0.059 0.000 1.105 60 Y CB 1.161 39.603 38.460 -0.031 0.000 1.258 60 Y HN 0.464 nan 8.280 nan 0.000 0.478 61 N N 1.700 120.449 118.700 0.082 0.000 2.422 61 N HA 0.018 4.754 4.740 -0.006 0.000 0.264 61 N C 0.766 176.443 175.510 0.278 0.000 1.063 61 N CA 0.093 53.311 53.050 0.280 0.000 0.959 61 N CB 1.398 40.068 38.487 0.305 0.000 1.087 61 N HN 0.731 nan 8.380 nan 0.000 0.483 62 Q N 2.904 122.847 119.800 0.237 0.000 2.142 62 Q HA -0.265 4.071 4.340 -0.006 0.000 0.213 62 Q C 1.127 177.169 176.000 0.071 0.000 1.004 62 Q CA 1.992 57.879 55.803 0.139 0.000 0.883 62 Q CB -0.036 28.771 28.738 0.116 0.000 0.939 62 Q HN 0.532 nan 8.270 nan 0.000 0.413 63 K N -0.714 119.719 120.400 0.055 0.000 2.218 63 K HA -0.114 4.203 4.320 -0.006 0.000 0.205 63 K C 0.902 177.294 176.600 -0.345 0.000 1.046 63 K CA 1.363 57.564 56.287 -0.143 0.000 0.933 63 K CB -0.311 32.079 32.500 -0.184 0.000 0.728 63 K HN 0.361 nan 8.250 nan 0.000 0.454 64 F N -0.050 119.914 119.950 0.023 0.000 2.682 64 F HA 0.284 4.807 4.527 -0.006 0.000 0.308 64 F C 0.282 176.015 175.800 -0.112 0.000 1.093 64 F CA -0.504 57.485 58.000 -0.019 0.000 1.244 64 F CB 0.387 39.391 39.000 0.007 0.000 1.052 64 F HN -0.303 nan 8.300 nan 0.000 0.573 65 K N 0.867 121.268 120.400 0.002 0.000 2.351 65 K HA 0.314 4.631 4.320 -0.006 0.000 0.287 65 K C 0.981 177.486 176.600 -0.158 0.000 1.068 65 K CA 0.946 57.136 56.287 -0.163 0.000 0.998 65 K CB -0.224 32.230 32.500 -0.078 0.000 0.968 65 K HN 0.411 nan 8.250 nan 0.000 0.464 66 G N 3.213 111.879 108.800 -0.225 0.000 2.184 66 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.206 66 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.206 66 G C 0.648 175.485 174.900 -0.104 0.000 0.995 66 G CA 0.386 45.395 45.100 -0.150 0.000 0.651 66 G HN 0.621 nan 8.290 nan 0.000 0.511 67 K N -0.053 120.301 120.400 -0.077 0.000 2.424 67 K HA 0.735 5.051 4.320 -0.006 0.000 0.198 67 K C 0.961 177.544 176.600 -0.028 0.000 1.190 67 K CA 1.254 57.538 56.287 -0.006 0.000 0.935 67 K CB 0.555 33.116 32.500 0.102 0.000 1.087 67 K HN 0.904 nan 8.250 nan 0.000 0.524 68 A N 0.462 123.245 122.820 -0.062 0.000 2.355 68 A HA 0.631 4.947 4.320 -0.006 0.000 0.317 68 A C -1.123 176.375 177.584 -0.144 0.000 1.094 68 A CA -0.593 51.382 52.037 -0.104 0.000 0.764 68 A CB 1.754 20.712 19.000 -0.071 0.000 1.230 68 A HN 0.116 nan 8.150 nan 0.000 0.448 69 T N 3.035 117.527 114.554 -0.104 0.000 2.812 69 T HA 0.556 4.902 4.350 -0.006 0.000 0.282 69 T C -0.555 174.136 174.700 -0.014 0.000 0.990 69 T CA -0.193 61.893 62.100 -0.024 0.000 0.960 69 T CB 0.546 69.370 68.868 -0.074 0.000 0.948 69 T HN 0.477 nan 8.240 nan 0.000 0.438 70 L N 3.877 125.162 121.223 0.103 0.000 2.317 70 L HA 0.797 5.134 4.340 -0.006 0.000 0.281 70 L C 0.601 177.492 176.870 0.036 0.000 1.024 70 L CA -0.838 53.984 54.840 -0.029 0.000 0.810 70 L CB 1.606 43.611 42.059 -0.090 0.000 1.240 70 L HN 0.752 nan 8.230 nan 0.000 0.427 71 T N -0.348 114.256 114.554 0.085 0.000 2.787 71 T HA 0.798 5.144 4.350 -0.006 0.000 0.297 71 T C -0.597 174.253 174.700 0.250 0.000 1.221 71 T CA -0.747 61.433 62.100 0.133 0.000 1.006 71 T CB 2.123 71.054 68.868 0.106 0.000 1.328 71 T HN 0.569 nan 8.240 nan 0.000 0.509 72 V N -2.020 118.043 119.914 0.247 0.000 3.188 72 V HA 0.834 4.950 4.120 -0.006 0.000 0.305 72 V C -1.987 174.284 176.094 0.296 0.000 1.232 72 V CA -0.872 61.613 62.300 0.308 0.000 1.043 72 V CB 2.238 34.224 31.823 0.271 0.000 1.068 72 V HN 1.050 nan 8.190 nan 0.000 0.439 73 D N 1.846 122.422 120.400 0.294 0.000 2.404 73 D HA 0.311 4.947 4.640 -0.006 0.000 0.267 73 D C 1.268 177.660 176.300 0.154 0.000 1.194 73 D CA 0.471 54.595 54.000 0.206 0.000 0.910 73 D CB 1.601 42.536 40.800 0.226 0.000 1.090 73 D HN 0.978 nan 8.370 nan 0.000 0.511 74 T N -0.736 113.948 114.554 0.217 0.000 2.946 74 T HA -0.189 4.157 4.350 -0.006 0.000 0.271 74 T C 1.761 176.513 174.700 0.087 0.000 1.104 74 T CA 1.440 63.686 62.100 0.244 0.000 1.114 74 T CB 0.058 69.031 68.868 0.175 0.000 0.867 74 T HN 0.217 nan 8.240 nan 0.000 0.513 75 S N 2.168 117.892 115.700 0.040 0.000 2.377 75 S HA -0.060 4.406 4.470 -0.006 0.000 0.223 75 S C 2.109 176.680 174.600 -0.049 0.000 1.030 75 S CA 0.963 59.164 58.200 0.001 0.000 0.970 75 S CB -0.597 62.609 63.200 0.010 0.000 0.830 75 S HN 0.704 nan 8.310 nan 0.000 0.473 76 S N -0.278 115.375 115.700 -0.078 0.000 2.540 76 S HA 0.391 4.857 4.470 -0.006 0.000 0.218 76 S C 0.583 175.003 174.600 -0.300 0.000 0.977 76 S CA 0.345 58.464 58.200 -0.134 0.000 0.918 76 S CB -0.021 63.136 63.200 -0.073 0.000 0.806 76 S HN 0.478 nan 8.310 nan 0.000 0.496 77 S N 1.029 116.437 115.700 -0.486 0.000 3.698 77 S HA -0.120 4.346 4.470 -0.006 0.000 0.338 77 S C -0.044 173.832 174.600 -1.205 0.000 1.089 77 S CA 0.906 58.403 58.200 -1.173 0.000 0.991 77 S CB -1.932 60.795 63.200 -0.787 0.000 0.909 77 S HN 0.792 nan 8.310 nan 0.000 0.485 78 T N 1.451 115.561 114.554 -0.739 0.000 2.856 78 T HA 0.763 5.110 4.350 -0.006 0.000 0.283 78 T C 0.029 174.516 174.700 -0.354 0.000 1.008 78 T CA 0.096 61.874 62.100 -0.536 0.000 0.997 78 T CB 1.912 70.489 68.868 -0.484 0.000 0.992 78 T HN 0.532 nan 8.240 nan 0.000 0.454 79 A N 2.347 125.008 122.820 -0.265 0.000 2.340 79 A HA 0.876 5.193 4.320 -0.006 0.000 0.331 79 A C -1.654 175.842 177.584 -0.147 0.000 1.140 79 A CA -0.663 51.400 52.037 0.045 0.000 0.801 79 A CB 0.804 19.990 19.000 0.311 0.000 1.234 79 A HN 0.797 nan 8.150 nan 0.000 0.469 80 Y N -0.316 120.140 120.300 0.260 0.000 2.576 80 Y HA 0.721 5.268 4.550 -0.006 0.000 0.346 80 Y C -0.126 175.600 175.900 -0.291 0.000 1.018 80 Y CA -0.726 57.404 58.100 0.050 0.000 1.050 80 Y CB 2.476 40.927 38.460 -0.014 0.000 1.280 80 Y HN 0.728 nan 8.280 nan 0.000 0.474 81 M N 2.310 121.672 119.600 -0.397 0.000 2.224 81 M HA 0.439 4.915 4.480 -0.006 0.000 0.281 81 M C -2.159 173.891 176.300 -0.418 0.000 1.025 81 M CA -0.365 54.515 55.300 -0.701 0.000 0.954 81 M CB 1.775 33.436 32.600 -1.565 0.000 1.639 81 M HN 0.797 nan 8.290 nan 0.000 0.461 82 Q N 4.614 124.242 119.800 -0.288 0.000 2.256 82 Q HA 0.685 5.021 4.340 -0.006 0.000 0.257 82 Q C -1.458 174.409 176.000 -0.221 0.000 0.936 82 Q CA -0.639 55.035 55.803 -0.215 0.000 0.903 82 Q CB 2.539 31.187 28.738 -0.151 0.000 1.263 82 Q HN 0.682 nan 8.270 nan 0.000 0.440 83 L N 1.800 122.899 121.223 -0.206 0.000 2.333 83 L HA 0.521 4.857 4.340 -0.006 0.000 0.280 83 L C -0.211 176.596 176.870 -0.104 0.000 1.004 83 L CA -0.593 54.146 54.840 -0.168 0.000 0.820 83 L CB 1.865 43.786 42.059 -0.229 0.000 1.247 83 L HN 0.675 nan 8.230 nan 0.000 0.416 84 S N 1.142 116.800 115.700 -0.070 0.000 2.621 84 S HA 0.507 4.973 4.470 -0.006 0.000 0.302 84 S C 0.337 174.921 174.600 -0.027 0.000 1.093 84 S CA 0.065 58.234 58.200 -0.052 0.000 1.017 84 S CB 1.755 64.920 63.200 -0.058 0.000 1.077 84 S HN 0.972 nan 8.310 nan 0.000 0.517 85 S N 1.790 117.477 115.700 -0.022 0.000 3.524 85 S HA -0.163 4.304 4.470 -0.006 0.000 0.377 85 S C -0.059 174.544 174.600 0.005 0.000 0.949 85 S CA 0.268 58.462 58.200 -0.009 0.000 1.264 85 S CB -2.435 60.758 63.200 -0.013 0.000 0.918 85 S HN 0.834 nan 8.310 nan 0.000 0.517 86 L N 1.778 123.007 121.223 0.010 0.000 2.485 86 L HA 0.367 4.704 4.340 -0.006 0.000 0.275 86 L C 1.090 177.985 176.870 0.041 0.000 1.207 86 L CA 0.370 55.230 54.840 0.032 0.000 0.855 86 L CB 0.404 42.482 42.059 0.031 0.000 1.114 86 L HN 0.621 nan 8.230 nan 0.000 0.485 87 T N -1.457 113.132 114.554 0.058 0.000 2.901 87 T HA 0.151 4.497 4.350 -0.006 0.000 0.293 87 T C 0.948 175.694 174.700 0.076 0.000 1.084 87 T CA -0.133 62.001 62.100 0.057 0.000 1.008 87 T CB 1.737 70.633 68.868 0.046 0.000 1.170 87 T HN 0.697 nan 8.240 nan 0.000 0.509 88 S N 1.017 116.760 115.700 0.072 0.000 2.392 88 S HA -0.276 4.190 4.470 -0.006 0.000 0.232 88 S C 1.643 176.299 174.600 0.093 0.000 1.041 88 S CA 1.988 60.238 58.200 0.084 0.000 1.026 88 S CB -0.886 62.358 63.200 0.072 0.000 0.845 88 S HN 0.891 nan 8.310 nan 0.000 0.465 89 E N 1.035 121.285 120.200 0.084 0.000 2.401 89 E HA -0.165 4.181 4.350 -0.006 0.000 0.199 89 E C 0.700 177.379 176.600 0.130 0.000 1.023 89 E CA 1.208 57.663 56.400 0.092 0.000 0.859 89 E CB -0.427 29.316 29.700 0.072 0.000 0.780 89 E HN 0.549 nan 8.360 nan 0.000 0.523 90 D N 1.025 121.515 120.400 0.150 0.000 2.349 90 D HA 0.045 4.681 4.640 -0.006 0.000 0.215 90 D C -0.026 176.424 176.300 0.249 0.000 1.016 90 D CA 0.225 54.359 54.000 0.225 0.000 0.870 90 D CB 0.283 41.201 40.800 0.196 0.000 0.917 90 D HN -0.013 nan 8.370 nan 0.000 0.524 91 S N 0.560 116.362 115.700 0.170 0.000 2.516 91 S HA 0.463 4.929 4.470 -0.006 0.000 0.282 91 S C 0.352 175.009 174.600 0.096 0.000 1.286 91 S CA -0.170 58.120 58.200 0.149 0.000 1.066 91 S CB 1.018 64.291 63.200 0.121 0.000 0.884 91 S HN 0.381 nan 8.310 nan 0.000 0.491 92 A N 3.167 126.022 122.820 0.059 0.000 2.375 92 A HA 0.564 4.880 4.320 -0.006 0.000 0.299 92 A C -1.594 175.875 177.584 -0.191 0.000 1.044 92 A CA -0.685 51.280 52.037 -0.121 0.000 0.585 92 A CB 0.465 19.285 19.000 -0.300 0.000 1.438 92 A HN 0.534 nan 8.150 nan 0.000 0.574 93 V N 0.782 120.514 119.914 -0.304 0.000 2.394 93 V HA 0.533 4.649 4.120 -0.006 0.000 0.282 93 V C -1.343 174.445 176.094 -0.510 0.000 1.031 93 V CA -0.087 62.024 62.300 -0.315 0.000 0.881 93 V CB 0.872 32.520 31.823 -0.292 0.000 0.982 93 V HN 0.642 nan 8.190 nan 0.000 0.451 94 Y N 4.379 124.560 120.300 -0.198 0.000 2.328 94 Y HA 0.589 5.136 4.550 -0.005 0.000 0.337 94 Y C -0.368 175.474 175.900 -0.097 0.000 0.966 94 Y CA -0.508 57.567 58.100 -0.041 0.000 1.136 94 Y CB 1.388 39.910 38.460 0.103 0.000 1.170 94 Y HN 0.531 nan 8.280 nan 0.000 0.470 95 Y N 1.972 122.454 120.300 0.304 0.000 2.409 95 Y HA 0.546 5.093 4.550 -0.005 0.000 0.339 95 Y C 0.129 175.935 175.900 -0.157 0.000 1.033 95 Y CA -1.188 57.005 58.100 0.155 0.000 1.094 95 Y CB 1.362 40.018 38.460 0.325 0.000 1.210 95 Y HN 0.673 nan 8.280 nan 0.000 0.456 96 c N 0.915 119.324 118.600 -0.317 0.000 2.411 96 c HA 1.010 5.576 4.570 -0.006 0.000 0.330 96 c C -0.193 173.541 174.090 -0.593 0.000 1.224 96 c CA -0.757 54.996 56.329 -0.961 0.000 1.770 96 c CB 0.085 41.790 42.510 -1.340 0.000 2.297 96 c HN 0.989 nan 8.230 nan 0.000 0.507 97 A N 3.124 125.501 122.820 -0.739 0.000 2.486 97 A HA 0.809 5.125 4.320 -0.006 0.000 0.300 97 A C -0.586 176.613 177.584 -0.641 0.000 1.048 97 A CA -0.673 50.890 52.037 -0.789 0.000 0.696 97 A CB 1.075 19.226 19.000 -1.416 0.000 1.278 97 A HN 1.063 nan 8.150 nan 0.000 0.405 98 R N 1.295 121.500 120.500 -0.491 0.000 2.438 98 R HA 0.271 4.607 4.340 -0.006 0.000 0.287 98 R C -0.164 175.915 176.300 -0.368 0.000 1.077 98 R CA -0.074 55.788 56.100 -0.398 0.000 1.034 98 R CB 0.367 30.375 30.300 -0.487 0.000 0.993 98 R HN 0.848 nan 8.270 nan 0.000 0.459 99 N N 1.577 120.095 118.700 -0.304 0.000 2.489 99 N HA 0.311 5.047 4.740 -0.006 0.000 0.284 99 N C -1.241 174.037 175.510 -0.387 0.000 1.158 99 N CA -0.554 52.316 53.050 -0.301 0.000 0.965 99 N CB 0.915 39.173 38.487 -0.382 0.000 1.195 99 N HN 0.472 nan 8.380 nan 0.000 0.506 100 R N 1.124 121.262 120.500 -0.603 0.000 2.698 100 R HA 0.247 4.584 4.340 -0.006 0.000 0.275 100 R C -1.752 174.083 176.300 -0.776 0.000 1.001 100 R CA -0.836 54.869 56.100 -0.658 0.000 0.896 100 R CB 1.670 31.485 30.300 -0.809 0.000 1.218 100 R HN 0.610 nan 8.270 nan 0.000 0.462 101 D N 1.835 121.962 120.400 -0.456 0.000 2.344 101 D HA 0.182 4.818 4.640 -0.006 0.000 0.239 101 D C -1.407 174.968 176.300 0.125 0.000 1.064 101 D CA -0.254 53.641 54.000 -0.175 0.000 0.829 101 D CB 1.204 41.930 40.800 -0.123 0.000 1.129 101 D HN 0.457 nan 8.370 nan 0.000 0.506 102 Y N 3.106 123.517 120.300 0.184 0.000 2.363 102 Y HA 0.236 4.783 4.550 -0.005 0.000 0.325 102 Y C 0.283 176.277 175.900 0.157 0.000 0.984 102 Y CA -0.643 57.584 58.100 0.212 0.000 1.248 102 Y CB 0.838 39.504 38.460 0.344 0.000 1.116 102 Y HN 0.445 nan 8.280 nan 0.000 0.470 103 S N 5.051 120.571 115.700 -0.300 0.000 3.614 103 S HA -0.296 4.170 4.470 -0.006 0.000 0.360 103 S C 0.701 175.303 174.600 0.004 0.000 1.023 103 S CA 1.523 59.595 58.200 -0.213 0.000 1.114 103 S CB -1.423 61.574 63.200 -0.339 0.000 0.907 103 S HN 1.087 nan 8.310 nan 0.000 0.470 104 N N -0.792 117.956 118.700 0.079 0.000 2.972 104 N HA -0.212 4.524 4.740 -0.006 0.000 0.225 104 N C -0.476 175.124 175.510 0.150 0.000 0.883 104 N CA 1.719 54.824 53.050 0.092 0.000 1.010 104 N CB -1.515 36.969 38.487 -0.006 0.000 1.052 104 N HN 0.971 nan 8.380 nan 0.000 0.598 105 N N 0.611 119.470 118.700 0.264 0.000 2.422 105 N HA 0.214 4.951 4.740 -0.006 0.000 0.264 105 N C -1.004 174.811 175.510 0.510 0.000 1.063 105 N CA -0.227 53.005 53.050 0.303 0.000 0.959 105 N CB 0.264 38.931 38.487 0.301 0.000 1.087 105 N HN 0.110 nan 8.380 nan 0.000 0.483 106 W N 4.705 126.025 121.300 0.034 0.000 2.390 106 W HA 0.353 5.009 4.660 -0.007 0.000 0.312 106 W C -0.591 175.948 176.519 0.032 0.000 1.123 106 W CA -0.623 56.714 57.345 -0.014 0.000 1.202 106 W CB -0.045 29.371 29.460 -0.074 0.000 1.251 106 W HN 0.442 nan 8.180 nan 0.000 0.511 107 Y N 0.683 121.046 120.300 0.105 0.000 2.588 107 Y HA 0.724 5.272 4.550 -0.004 0.000 0.343 107 Y C -1.404 174.566 175.900 0.118 0.000 1.065 107 Y CA -2.461 55.575 58.100 -0.106 0.000 1.038 107 Y CB 0.795 39.202 38.460 -0.088 0.000 1.297 107 Y HN 0.096 nan 8.280 nan 0.000 0.467 108 F N 2.669 122.686 119.950 0.112 0.000 2.385 108 F HA 0.294 4.818 4.527 -0.005 0.000 0.360 108 F C 0.648 176.512 175.800 0.108 0.000 1.122 108 F CA -2.035 55.904 58.000 -0.101 0.000 1.090 108 F CB 0.980 39.754 39.000 -0.377 0.000 1.150 108 F HN 0.725 nan 8.300 nan 0.000 0.472 109 D N 0.654 121.151 120.400 0.161 0.000 2.355 109 D HA 0.055 4.691 4.640 -0.006 0.000 0.206 109 D C -0.005 176.381 176.300 0.144 0.000 1.010 109 D CA 0.603 54.719 54.000 0.194 0.000 0.875 109 D CB 0.396 41.276 40.800 0.134 0.000 0.966 109 D HN 0.185 nan 8.370 nan 0.000 0.512 110 V N 0.661 120.580 119.914 0.008 0.000 2.638 110 V HA 0.402 4.518 4.120 -0.006 0.000 0.306 110 V C -1.315 174.764 176.094 -0.025 0.000 1.052 110 V CA -0.954 61.366 62.300 0.034 0.000 0.885 110 V CB 1.877 33.628 31.823 -0.121 0.000 0.999 110 V HN 0.020 nan 8.190 nan 0.000 0.424 111 W N 1.747 123.006 121.300 -0.068 0.000 2.706 111 W HA 0.764 5.421 4.660 -0.005 0.000 0.346 111 W C 0.685 177.186 176.519 -0.030 0.000 1.071 111 W CA -0.526 56.776 57.345 -0.072 0.000 1.206 111 W CB 1.593 30.972 29.460 -0.136 0.000 1.413 111 W HN 0.777 nan 8.180 nan 0.000 0.542 112 G N -0.219 108.710 108.800 0.215 0.000 2.599 112 G HA2 0.343 4.300 3.960 -0.006 0.000 0.264 112 G HA3 0.343 4.300 3.960 -0.006 0.000 0.264 112 G C 0.871 175.949 174.900 0.296 0.000 1.200 112 G CA 0.019 45.222 45.100 0.173 0.000 0.896 112 G HN 0.567 nan 8.290 nan 0.000 0.536 113 T N -2.219 112.447 114.554 0.187 0.000 3.007 113 T HA 0.323 4.670 4.350 -0.006 0.000 0.270 113 T C 1.350 176.175 174.700 0.209 0.000 1.107 113 T CA 0.957 63.166 62.100 0.182 0.000 1.118 113 T CB -0.630 68.291 68.868 0.089 0.000 0.889 113 T HN 2.295 nan 8.240 nan 0.000 0.506 114 G N -0.031 108.865 108.800 0.159 0.000 2.721 114 G HA2 0.037 3.994 3.960 -0.006 0.000 0.686 114 G HA3 0.037 3.994 3.960 -0.006 0.000 0.686 114 G C -0.569 174.271 174.900 -0.099 0.000 1.236 114 G CA -0.545 44.456 45.100 -0.164 0.000 0.786 114 G HN 0.570 nan 8.290 nan 0.000 0.616 115 T N 1.981 116.475 114.554 -0.100 0.000 2.809 115 T HA 0.620 4.966 4.350 -0.006 0.000 0.284 115 T C 0.319 175.022 174.700 0.006 0.000 0.992 115 T CA -0.110 61.989 62.100 -0.002 0.000 0.957 115 T CB 1.480 70.397 68.868 0.083 0.000 0.942 115 T HN 0.813 nan 8.240 nan 0.000 0.439 116 T N 3.323 117.865 114.554 -0.020 0.000 2.727 116 T HA 0.376 4.723 4.350 -0.006 0.000 0.295 116 T C 0.207 174.921 174.700 0.024 0.000 0.915 116 T CA -0.417 61.672 62.100 -0.018 0.000 1.066 116 T CB 0.277 69.111 68.868 -0.057 0.000 0.891 116 T HN 0.306 nan 8.240 nan 0.000 0.516 117 V N 4.521 124.495 119.914 0.100 0.000 2.398 117 V HA 0.460 4.577 4.120 -0.006 0.000 0.286 117 V C 0.331 176.481 176.094 0.093 0.000 1.026 117 V CA -0.603 61.767 62.300 0.117 0.000 0.868 117 V CB 1.791 33.749 31.823 0.225 0.000 0.982 117 V HN 0.924 nan 8.190 nan 0.000 0.443 118 T N 4.357 118.941 114.554 0.051 0.000 2.812 118 T HA 0.488 4.835 4.350 -0.006 0.000 0.282 118 T C -0.452 174.307 174.700 0.099 0.000 0.990 118 T CA -0.386 61.751 62.100 0.060 0.000 0.960 118 T CB 1.633 70.481 68.868 -0.034 0.000 0.948 118 T HN 0.296 nan 8.240 nan 0.000 0.438 119 V N 3.263 123.253 119.914 0.127 0.000 2.350 119 V HA 0.754 4.870 4.120 -0.006 0.000 0.276 119 V C 0.142 176.330 176.094 0.155 0.000 1.028 119 V CA -0.101 62.272 62.300 0.122 0.000 0.860 119 V CB 1.163 33.048 31.823 0.103 0.000 0.990 119 V HN 0.958 nan 8.190 nan 0.000 0.453 120 S N 2.233 118.031 115.700 0.163 0.000 2.565 120 S HA 0.284 4.751 4.470 -0.006 0.000 0.274 120 S C 0.618 175.295 174.600 0.127 0.000 1.144 120 S CA 0.037 58.340 58.200 0.172 0.000 0.849 120 S CB 2.038 65.431 63.200 0.322 0.000 1.103 120 S HN 0.833 nan 8.310 nan 0.000 0.455 121 S N 1.211 116.953 115.700 0.070 0.000 2.558 121 S HA 0.391 4.858 4.470 -0.006 0.000 0.217 121 S C 0.888 175.506 174.600 0.029 0.000 0.975 121 S CA 0.253 58.479 58.200 0.043 0.000 0.912 121 S CB -0.158 63.052 63.200 0.017 0.000 0.776 121 S HN 1.030 nan 8.310 nan 0.000 0.526 122 A N 2.824 125.647 122.820 0.004 0.000 2.466 122 A HA 0.388 4.704 4.320 -0.006 0.000 0.238 122 A C 0.529 178.149 177.584 0.060 0.000 1.074 122 A CA -0.529 51.455 52.037 -0.089 0.000 0.774 122 A CB 0.129 18.859 19.000 -0.449 0.000 1.015 122 A HN 0.617 nan 8.150 nan 0.000 0.498 123 K N 0.962 121.386 120.400 0.040 0.000 2.098 123 K HA 0.496 4.813 4.320 -0.006 0.000 0.258 123 K C -0.616 176.127 176.600 0.239 0.000 0.973 123 K CA -0.473 55.888 56.287 0.125 0.000 0.898 123 K CB 0.546 33.088 32.500 0.071 0.000 1.057 123 K HN 0.460 nan 8.250 nan 0.000 0.447 124 T N 1.845 116.548 114.554 0.249 0.000 2.928 124 T HA 0.070 4.416 4.350 -0.006 0.000 0.305 124 T C -0.369 174.487 174.700 0.260 0.000 1.035 124 T CA 0.053 62.334 62.100 0.301 0.000 1.145 124 T CB 0.350 69.342 68.868 0.207 0.000 0.963 124 T HN 0.557 nan 8.240 nan 0.000 0.545 125 T N 5.790 120.537 114.554 0.322 0.000 2.906 125 T HA 0.408 4.755 4.350 -0.006 0.000 0.302 125 T C -2.597 172.198 174.700 0.158 0.000 1.002 125 T CA -1.228 60.999 62.100 0.211 0.000 0.988 125 T CB 1.534 70.512 68.868 0.184 0.000 0.972 125 T HN 0.270 nan 8.240 nan 0.000 0.447 126 P HA 0.244 nan 4.420 nan 0.000 0.269 126 P C -2.442 174.818 177.300 -0.068 0.000 1.215 126 P CA -1.333 61.770 63.100 0.004 0.000 0.780 126 P CB -0.173 31.559 31.700 0.054 0.000 0.898 127 P HA 0.125 nan 4.420 nan 0.000 0.276 127 P C -0.716 176.509 177.300 -0.126 0.000 1.252 127 P CA -0.116 62.925 63.100 -0.099 0.000 0.802 127 P CB 0.678 32.239 31.700 -0.232 0.000 1.035 128 S N 0.210 115.816 115.700 -0.156 0.000 2.433 128 S HA 0.380 4.846 4.470 -0.006 0.000 0.310 128 S C -0.219 174.037 174.600 -0.574 0.000 1.097 128 S CA -0.562 57.428 58.200 -0.349 0.000 1.103 128 S CB 0.478 63.497 63.200 -0.303 0.000 0.992 128 S HN 0.158 nan 8.310 nan 0.000 0.469 129 V N 5.124 124.692 119.914 -0.576 0.000 2.398 129 V HA 0.508 4.625 4.120 -0.006 0.000 0.286 129 V C -1.286 174.518 176.094 -0.483 0.000 1.026 129 V CA -0.594 61.441 62.300 -0.441 0.000 0.868 129 V CB 0.650 32.332 31.823 -0.234 0.000 0.982 129 V HN 0.765 nan 8.190 nan 0.000 0.443 130 Y N 5.374 125.685 120.300 0.018 0.000 2.462 130 Y HA 0.601 5.147 4.550 -0.006 0.000 0.346 130 Y C -2.431 173.494 175.900 0.042 0.000 0.976 130 Y CA -3.241 54.877 58.100 0.030 0.000 1.044 130 Y CB 2.161 40.644 38.460 0.037 0.000 1.230 130 Y HN 0.416 nan 8.280 nan 0.000 0.455 131 P HA 0.321 nan 4.420 nan 0.000 0.285 131 P C -0.965 176.425 177.300 0.151 0.000 1.259 131 P CA -0.265 62.933 63.100 0.164 0.000 0.794 131 P CB 1.389 33.178 31.700 0.149 0.000 0.940 132 L N 2.433 123.737 121.223 0.136 0.000 2.313 132 L HA 0.599 4.935 4.340 -0.006 0.000 0.273 132 L C 0.431 177.321 176.870 0.033 0.000 1.028 132 L CA -0.714 54.181 54.840 0.091 0.000 0.871 132 L CB 1.130 43.247 42.059 0.097 0.000 1.242 132 L HN 0.361 nan 8.230 nan 0.000 0.434 133 A N 4.847 127.693 122.820 0.044 0.000 2.312 133 A HA 0.747 5.063 4.320 -0.006 0.000 0.326 133 A C -1.548 176.056 177.584 0.034 0.000 1.172 133 A CA -1.304 50.741 52.037 0.014 0.000 0.821 133 A CB 0.854 19.962 19.000 0.180 0.000 1.166 133 A HN 0.505 nan 8.150 nan 0.000 0.493 134 P HA -0.069 nan 4.420 nan 0.000 0.211 134 P C 1.027 178.388 177.300 0.101 0.000 1.179 134 P CA 1.859 64.985 63.100 0.044 0.000 0.910 134 P CB -0.106 31.618 31.700 0.039 0.000 0.785 135 G N 0.104 109.012 108.800 0.179 0.000 2.225 135 G HA2 -0.062 3.895 3.960 -0.006 0.000 0.264 135 G HA3 -0.062 3.895 3.960 -0.006 0.000 0.264 135 G C 0.063 175.022 174.900 0.099 0.000 1.060 135 G CA 0.385 45.575 45.100 0.149 0.000 0.833 135 G HN 0.916 nan 8.290 nan 0.000 0.498 136 S N -2.483 113.278 115.700 0.101 0.000 2.683 136 S HA 0.974 5.440 4.470 -0.006 0.000 0.278 136 S C -0.465 174.175 174.600 0.066 0.000 1.059 136 S CA 0.502 58.743 58.200 0.068 0.000 0.847 136 S CB 1.301 64.530 63.200 0.049 0.000 1.078 136 S HN 2.495 nan 8.310 nan 0.000 0.456 137 A N 0.354 123.203 122.820 0.050 0.000 2.402 137 A HA 0.917 5.233 4.320 -0.006 0.000 0.295 137 A C -0.595 177.009 177.584 0.032 0.000 1.001 137 A CA -0.297 51.766 52.037 0.043 0.000 0.592 137 A CB -0.282 18.752 19.000 0.056 0.000 1.404 137 A HN 2.480 nan 8.150 nan 0.000 0.493 138 A N -0.928 121.909 122.820 0.028 0.000 2.573 138 A HA 0.552 4.868 4.320 -0.006 0.000 0.269 138 A C 0.172 177.768 177.584 0.020 0.000 0.901 138 A CA 0.767 52.817 52.037 0.021 0.000 1.066 138 A CB -0.391 18.620 19.000 0.017 0.000 1.221 138 A HN 1.739 nan 8.150 nan 0.000 0.483 139 Q N -0.899 118.915 119.800 0.024 0.000 2.457 139 Q HA -0.176 4.160 4.340 -0.006 0.000 0.283 139 Q C 0.773 176.784 176.000 0.020 0.000 1.234 139 Q CA 1.534 57.351 55.803 0.023 0.000 0.877 139 Q CB -2.525 26.224 28.738 0.017 0.000 1.250 139 Q HN 0.715 nan 8.270 nan 0.000 0.481 140 T N -2.378 112.189 114.554 0.021 0.000 3.086 140 T HA 0.287 4.633 4.350 -0.006 0.000 0.250 140 T C 0.091 174.801 174.700 0.018 0.000 1.074 140 T CA 0.602 62.712 62.100 0.017 0.000 0.988 140 T CB 0.091 68.969 68.868 0.016 0.000 0.988 140 T HN 0.449 nan 8.240 nan 0.000 0.530 141 N N -1.204 117.509 118.700 0.022 0.000 2.494 141 N HA 0.309 5.045 4.740 -0.006 0.000 0.270 141 N C 0.469 175.994 175.510 0.025 0.000 1.285 141 N CA -0.294 52.769 53.050 0.021 0.000 0.812 141 N CB 1.804 40.303 38.487 0.021 0.000 1.557 141 N HN 0.050 nan 8.380 nan 0.000 0.487 142 S N 0.222 115.934 115.700 0.020 0.000 2.497 142 S HA 0.298 4.764 4.470 -0.006 0.000 0.218 142 S C 0.356 174.970 174.600 0.023 0.000 1.023 142 S CA -0.018 58.194 58.200 0.021 0.000 0.913 142 S CB 0.346 63.554 63.200 0.014 0.000 0.800 142 S HN 0.410 nan 8.310 nan 0.000 0.505 143 M N 2.360 121.969 119.600 0.016 0.000 2.578 143 M HA 0.586 5.062 4.480 -0.006 0.000 0.321 143 M C -1.092 175.212 176.300 0.008 0.000 1.182 143 M CA -0.859 54.445 55.300 0.006 0.000 0.965 143 M CB 1.817 34.411 32.600 -0.010 0.000 1.694 143 M HN -0.013 nan 8.290 nan 0.000 0.461 144 V N 0.503 120.411 119.914 -0.009 0.000 2.656 144 V HA 0.602 4.718 4.120 -0.006 0.000 0.307 144 V C -0.205 175.816 176.094 -0.121 0.000 1.051 144 V CA -0.761 61.521 62.300 -0.031 0.000 0.893 144 V CB 1.819 33.660 31.823 0.030 0.000 0.999 144 V HN 0.855 nan 8.190 nan 0.000 0.426 145 T N 5.897 120.372 114.554 -0.131 0.000 2.758 145 T HA 0.725 5.071 4.350 -0.006 0.000 0.285 145 T C -0.297 174.259 174.700 -0.240 0.000 0.981 145 T CA -0.208 61.792 62.100 -0.168 0.000 0.965 145 T CB 0.729 69.549 68.868 -0.080 0.000 0.927 145 T HN 0.437 nan 8.240 nan 0.000 0.448 146 L N 1.909 122.929 121.223 -0.338 0.000 2.304 146 L HA 0.958 5.295 4.340 -0.006 0.000 0.268 146 L C 0.695 177.449 176.870 -0.193 0.000 1.010 146 L CA -0.982 53.651 54.840 -0.345 0.000 0.813 146 L CB 1.976 43.725 42.059 -0.516 0.000 1.315 146 L HN 0.778 nan 8.230 nan 0.000 0.445 147 G N -0.865 107.951 108.800 0.025 0.000 2.687 147 G HA2 0.577 4.533 3.960 -0.006 0.000 0.291 147 G HA3 0.577 4.533 3.960 -0.006 0.000 0.291 147 G C -2.273 172.871 174.900 0.407 0.000 1.420 147 G CA -0.322 44.927 45.100 0.248 0.000 0.796 147 G HN 0.595 nan 8.290 nan 0.000 0.485 148 c N -0.238 118.598 118.600 0.394 0.000 2.608 148 c HA 0.675 5.242 4.570 -0.006 0.000 0.325 148 c C -0.966 173.229 174.090 0.174 0.000 1.147 148 c CA -0.626 55.833 56.329 0.217 0.000 1.359 148 c CB 0.762 43.288 42.510 0.027 0.000 1.912 148 c HN 0.771 nan 8.230 nan 0.000 0.466 149 L N 5.671 126.984 121.223 0.150 0.000 2.287 149 L HA 0.707 5.044 4.340 -0.006 0.000 0.287 149 L C -0.589 176.323 176.870 0.071 0.000 1.022 149 L CA 0.134 55.066 54.840 0.154 0.000 0.814 149 L CB 1.439 43.634 42.059 0.227 0.000 1.217 149 L HN 0.489 nan 8.230 nan 0.000 0.420 150 V N 6.089 126.049 119.914 0.076 0.000 2.293 150 V HA 0.454 4.571 4.120 -0.006 0.000 0.275 150 V C -0.077 176.117 176.094 0.166 0.000 1.021 150 V CA -0.655 61.660 62.300 0.025 0.000 0.815 150 V CB 0.815 32.620 31.823 -0.032 0.000 1.025 150 V HN 0.794 nan 8.190 nan 0.000 0.448 151 K N 3.462 123.928 120.400 0.110 0.000 2.375 151 K HA 0.720 5.037 4.320 -0.006 0.000 0.249 151 K C 0.374 177.063 176.600 0.149 0.000 0.942 151 K CA 0.033 56.422 56.287 0.169 0.000 0.806 151 K CB 2.140 34.737 32.500 0.162 0.000 1.227 151 K HN 0.936 nan 8.250 nan 0.000 0.430 152 G N 3.031 111.901 108.800 0.116 0.000 2.353 152 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.294 152 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.294 152 G C -0.914 174.058 174.900 0.120 0.000 1.077 152 G CA 0.833 45.974 45.100 0.069 0.000 1.098 152 G HN 0.766 nan 8.290 nan 0.000 0.511 153 Y N -1.738 118.603 120.300 0.069 0.000 2.602 153 Y HA 0.890 5.437 4.550 -0.006 0.000 0.342 153 Y C -0.660 175.414 175.900 0.290 0.000 1.029 153 Y CA -3.185 54.925 58.100 0.016 0.000 1.080 153 Y CB 1.655 39.960 38.460 -0.259 0.000 1.284 153 Y HN 0.571 nan 8.280 nan 0.000 0.485 154 F N 3.305 123.422 119.950 0.278 0.000 2.639 154 F HA 0.643 5.167 4.527 -0.006 0.000 0.320 154 F C -3.127 172.931 175.800 0.430 0.000 1.128 154 F CA -1.838 56.371 58.000 0.348 0.000 1.037 154 F CB 2.264 41.379 39.000 0.192 0.000 1.288 154 F HN 0.462 nan 8.300 nan 0.000 0.463 155 P HA 0.314 nan 4.420 nan 0.000 0.328 155 P C -1.044 176.209 177.300 -0.079 0.000 1.288 155 P CA -0.324 62.373 63.100 -0.671 0.000 0.786 155 P CB 1.240 32.342 31.700 -0.996 0.000 1.388 156 E N 0.085 120.093 120.200 -0.320 0.000 2.392 156 E HA 0.244 4.590 4.350 -0.006 0.000 0.259 156 E C -1.873 174.654 176.600 -0.122 0.000 1.108 156 E CA -0.887 55.385 56.400 -0.213 0.000 0.916 156 E CB -0.072 29.382 29.700 -0.409 0.000 0.989 156 E HN 0.404 nan 8.360 nan 0.000 0.432 157 P HA 0.358 nan 4.420 nan 0.000 0.319 157 P C -1.020 176.257 177.300 -0.038 0.000 1.291 157 P CA -0.593 62.478 63.100 -0.047 0.000 0.817 157 P CB 1.147 32.811 31.700 -0.061 0.000 1.349 158 V N -4.865 114.984 119.914 -0.109 0.000 3.007 158 V HA 0.789 4.905 4.120 -0.006 0.000 0.311 158 V C -0.837 175.184 176.094 -0.122 0.000 1.120 158 V CA -0.535 61.660 62.300 -0.174 0.000 0.980 158 V CB 1.479 33.033 31.823 -0.448 0.000 1.033 158 V HN 0.472 nan 8.190 nan 0.000 0.429 159 T N 2.757 117.243 114.554 -0.113 0.000 2.792 159 T HA 0.702 5.049 4.350 -0.006 0.000 0.280 159 T C -0.534 174.095 174.700 -0.119 0.000 0.990 159 T CA -0.404 61.642 62.100 -0.090 0.000 0.960 159 T CB 1.430 70.255 68.868 -0.072 0.000 0.939 159 T HN 0.810 nan 8.240 nan 0.000 0.439 160 V N 3.953 123.801 119.914 -0.109 0.000 2.409 160 V HA 0.760 4.877 4.120 -0.006 0.000 0.291 160 V C 0.354 176.351 176.094 -0.162 0.000 1.020 160 V CA -0.848 61.347 62.300 -0.175 0.000 0.848 160 V CB 1.449 33.185 31.823 -0.145 0.000 0.990 160 V HN 1.095 nan 8.190 nan 0.000 0.430 161 T N 0.185 114.584 114.554 -0.259 0.000 2.901 161 T HA 0.726 5.072 4.350 -0.006 0.000 0.293 161 T C -1.502 172.988 174.700 -0.350 0.000 1.084 161 T CA -0.715 61.295 62.100 -0.150 0.000 1.008 161 T CB 1.903 70.734 68.868 -0.061 0.000 1.170 161 T HN 0.438 nan 8.240 nan 0.000 0.509 162 W N 1.139 122.421 121.300 -0.029 0.000 2.471 162 W HA 0.568 5.224 4.660 -0.006 0.000 0.318 162 W C -0.021 176.489 176.519 -0.015 0.000 1.034 162 W CA -0.335 56.996 57.345 -0.024 0.000 1.224 162 W CB 0.766 30.206 29.460 -0.035 0.000 1.335 162 W HN 0.827 nan 8.180 nan 0.000 0.452 163 N N 2.109 120.898 118.700 0.149 0.000 2.727 163 N HA -0.234 4.502 4.740 -0.006 0.000 0.251 163 N C 0.359 175.904 175.510 0.058 0.000 1.040 163 N CA 1.451 54.562 53.050 0.101 0.000 0.712 163 N CB -1.611 36.953 38.487 0.128 0.000 0.912 163 N HN 0.524 nan 8.380 nan 0.000 0.545 164 S N -2.426 113.283 115.700 0.015 0.000 3.319 164 S HA -0.206 4.260 4.470 -0.006 0.000 0.319 164 S C 1.403 176.012 174.600 0.016 0.000 1.236 164 S CA 2.094 60.294 58.200 -0.000 0.000 0.964 164 S CB -1.363 61.838 63.200 0.002 0.000 1.040 164 S HN 1.673 nan 8.310 nan 0.000 0.620 165 G N -1.109 107.718 108.800 0.044 0.000 2.195 165 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.224 165 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.224 165 G C 0.776 175.708 174.900 0.054 0.000 0.990 165 G CA 0.635 45.765 45.100 0.050 0.000 0.639 165 G HN 0.705 nan 8.290 nan 0.000 0.514 166 S N -0.416 115.319 115.700 0.057 0.000 2.419 166 S HA 0.151 4.618 4.470 -0.006 0.000 0.233 166 S C 1.049 175.678 174.600 0.049 0.000 1.016 166 S CA 0.674 58.902 58.200 0.047 0.000 0.974 166 S CB -0.047 63.182 63.200 0.048 0.000 0.786 166 S HN 0.456 nan 8.310 nan 0.000 0.492 167 L N 1.564 122.835 121.223 0.079 0.000 2.262 167 L HA 0.302 4.638 4.340 -0.006 0.000 0.288 167 L C 0.863 177.761 176.870 0.046 0.000 1.035 167 L CA -0.293 54.579 54.840 0.054 0.000 0.820 167 L CB 1.479 43.584 42.059 0.077 0.000 1.204 167 L HN 0.148 nan 8.230 nan 0.000 0.424 168 S N -0.095 115.603 115.700 -0.004 0.000 2.593 168 S HA 0.182 4.649 4.470 -0.006 0.000 0.235 168 S C 0.673 175.228 174.600 -0.074 0.000 1.059 168 S CA -0.264 57.925 58.200 -0.018 0.000 0.953 168 S CB 0.553 63.749 63.200 -0.007 0.000 0.897 168 S HN 0.418 nan 8.310 nan 0.000 0.507 169 S N 1.226 116.874 115.700 -0.086 0.000 2.537 169 S HA 0.573 5.039 4.470 -0.006 0.000 0.275 169 S C 0.826 175.319 174.600 -0.179 0.000 1.272 169 S CA 0.363 58.495 58.200 -0.114 0.000 1.050 169 S CB 0.786 63.938 63.200 -0.079 0.000 0.961 169 S HN 1.361 nan 8.310 nan 0.000 0.496 170 G N 2.007 110.668 108.800 -0.232 0.000 2.225 170 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.264 170 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.264 170 G C -0.244 174.383 174.900 -0.456 0.000 1.060 170 G CA -0.030 44.881 45.100 -0.315 0.000 0.833 170 G HN 0.686 nan 8.290 nan 0.000 0.498 171 V N 0.343 119.962 119.914 -0.492 0.000 2.495 171 V HA 0.658 4.774 4.120 -0.006 0.000 0.298 171 V C -0.052 175.736 176.094 -0.509 0.000 1.031 171 V CA -0.788 61.246 62.300 -0.442 0.000 0.871 171 V CB 1.780 33.474 31.823 -0.215 0.000 0.988 171 V HN 0.462 nan 8.190 nan 0.000 0.432 172 H N 1.452 120.412 119.070 -0.183 0.000 2.689 172 H HA 0.601 5.153 4.556 -0.006 0.000 0.346 172 H C -0.563 174.533 175.328 -0.386 0.000 1.037 172 H CA -0.472 55.381 56.048 -0.326 0.000 1.234 172 H CB 1.942 31.425 29.762 -0.465 0.000 1.572 172 H HN 0.585 nan 8.280 nan 0.000 0.524 173 T N 4.225 118.633 114.554 -0.242 0.000 2.815 173 T HA 0.273 4.619 4.350 -0.006 0.000 0.289 173 T C -0.607 173.956 174.700 -0.229 0.000 1.000 173 T CA -0.721 61.292 62.100 -0.146 0.000 0.958 173 T CB 0.131 69.007 68.868 0.013 0.000 0.944 173 T HN 0.244 nan 8.240 nan 0.000 0.442 174 F N 4.821 124.839 119.950 0.114 0.000 2.427 174 F HA 0.353 4.876 4.527 -0.006 0.000 0.352 174 F C -1.503 174.352 175.800 0.091 0.000 1.100 174 F CA -2.536 55.517 58.000 0.088 0.000 1.191 174 F CB 0.096 39.144 39.000 0.079 0.000 1.128 174 F HN 0.304 nan 8.300 nan 0.000 0.533 175 P HA 0.023 nan 4.420 nan 0.000 0.265 175 P C -0.492 176.930 177.300 0.204 0.000 1.187 175 P CA -0.187 63.017 63.100 0.173 0.000 0.766 175 P CB 0.432 32.213 31.700 0.136 0.000 0.820 176 A N 3.124 126.064 122.820 0.199 0.000 2.445 176 A HA 0.350 4.667 4.320 -0.006 0.000 0.242 176 A C -0.002 177.734 177.584 0.253 0.000 1.075 176 A CA -0.165 52.022 52.037 0.251 0.000 0.777 176 A CB 0.076 19.240 19.000 0.273 0.000 1.013 176 A HN 0.385 nan 8.150 nan 0.000 0.493 177 V N 2.702 122.749 119.914 0.221 0.000 2.540 177 V HA 0.402 4.519 4.120 -0.006 0.000 0.302 177 V C -0.375 175.759 176.094 0.067 0.000 1.035 177 V CA -0.524 61.860 62.300 0.141 0.000 0.873 177 V CB 1.432 33.301 31.823 0.077 0.000 0.992 177 V HN 0.825 nan 8.190 nan 0.000 0.428 178 L N 4.356 125.549 121.223 -0.050 0.000 2.275 178 L HA 0.664 5.001 4.340 -0.006 0.000 0.288 178 L C -0.421 176.336 176.870 -0.189 0.000 1.046 178 L CA 0.553 55.202 54.840 -0.318 0.000 0.805 178 L CB 1.114 42.848 42.059 -0.543 0.000 1.193 178 L HN 0.616 nan 8.230 nan 0.000 0.426 179 Q N 3.410 123.098 119.800 -0.188 0.000 2.309 179 Q HA 0.296 4.633 4.340 -0.006 0.000 0.254 179 Q C -0.305 175.621 176.000 -0.124 0.000 0.938 179 Q CA 0.490 56.221 55.803 -0.119 0.000 0.789 179 Q CB 1.699 30.395 28.738 -0.069 0.000 1.313 179 Q HN 0.878 nan 8.270 nan 0.000 0.438 180 S N 3.035 118.663 115.700 -0.120 0.000 3.929 180 S HA -0.146 4.320 4.470 -0.006 0.000 0.351 180 S C -0.173 174.333 174.600 -0.158 0.000 1.021 180 S CA 1.167 59.299 58.200 -0.114 0.000 1.049 180 S CB -1.699 61.452 63.200 -0.082 0.000 0.872 180 S HN 0.860 nan 8.310 nan 0.000 0.479 181 D N -0.952 119.323 120.400 -0.208 0.000 3.059 181 D HA -0.185 4.451 4.640 -0.006 0.000 0.220 181 D C 0.049 176.161 176.300 -0.313 0.000 1.169 181 D CA 1.560 55.381 54.000 -0.297 0.000 0.902 181 D CB -1.580 39.034 40.800 -0.310 0.000 1.116 181 D HN 0.819 nan 8.370 nan 0.000 0.417 182 L N -0.187 120.884 121.223 -0.255 0.000 2.445 182 L HA 0.437 4.774 4.340 -0.006 0.000 0.262 182 L C -0.407 176.282 176.870 -0.301 0.000 0.974 182 L CA -1.041 53.694 54.840 -0.175 0.000 0.822 182 L CB 1.633 43.636 42.059 -0.093 0.000 1.339 182 L HN -0.195 nan 8.230 nan 0.000 0.409 183 Y N 0.440 120.537 120.300 -0.340 0.000 2.320 183 Y HA 0.509 5.056 4.550 -0.006 0.000 0.324 183 Y C 0.435 176.031 175.900 -0.507 0.000 1.190 183 Y CA -0.168 57.608 58.100 -0.541 0.000 1.215 183 Y CB 1.999 39.858 38.460 -1.001 0.000 1.221 183 Y HN 0.376 nan 8.280 nan 0.000 0.486 184 T N 4.610 119.167 114.554 0.004 0.000 2.886 184 T HA 0.622 4.968 4.350 -0.006 0.000 0.292 184 T C -1.444 173.402 174.700 0.243 0.000 1.012 184 T CA -0.704 61.484 62.100 0.147 0.000 0.982 184 T CB 1.187 70.112 68.868 0.094 0.000 1.018 184 T HN 0.588 nan 8.240 nan 0.000 0.451 185 L N 2.064 123.475 121.223 0.314 0.000 2.469 185 L HA 0.916 5.253 4.340 -0.006 0.000 0.256 185 L C -1.157 175.854 176.870 0.235 0.000 1.006 185 L CA -0.515 54.494 54.840 0.283 0.000 0.832 185 L CB 2.158 44.414 42.059 0.328 0.000 1.421 185 L HN 0.807 nan 8.230 nan 0.000 0.410 186 S N 1.021 116.888 115.700 0.279 0.000 2.618 186 S HA 0.820 5.286 4.470 -0.006 0.000 0.277 186 S C -1.008 173.865 174.600 0.455 0.000 1.138 186 S CA -0.644 57.737 58.200 0.301 0.000 0.844 186 S CB 1.737 65.069 63.200 0.220 0.000 1.127 186 S HN 0.790 nan 8.310 nan 0.000 0.474 187 S N 0.409 116.366 115.700 0.429 0.000 2.546 187 S HA 0.836 5.303 4.470 -0.006 0.000 0.274 187 S C -0.982 173.925 174.600 0.511 0.000 1.121 187 S CA -0.239 58.241 58.200 0.466 0.000 0.887 187 S CB 1.480 64.957 63.200 0.461 0.000 1.094 187 S HN 1.596 nan 8.310 nan 0.000 0.474 188 S N 2.024 117.909 115.700 0.308 0.000 2.599 188 S HA 0.871 5.337 4.470 -0.006 0.000 0.287 188 S C -1.322 173.048 174.600 -0.383 0.000 1.105 188 S CA -0.680 57.544 58.200 0.040 0.000 0.899 188 S CB 1.614 64.922 63.200 0.179 0.000 1.100 188 S HN 1.151 nan 8.310 nan 0.000 0.482 189 V N 1.685 121.191 119.914 -0.679 0.000 2.733 189 V HA 0.672 4.788 4.120 -0.006 0.000 0.306 189 V C -1.159 174.638 176.094 -0.495 0.000 1.084 189 V CA -0.148 61.671 62.300 -0.802 0.000 0.905 189 V CB 2.257 33.196 31.823 -1.473 0.000 1.010 189 V HN 1.127 nan 8.190 nan 0.000 0.424 190 T N 6.456 120.806 114.554 -0.339 0.000 2.788 190 T HA 0.611 4.958 4.350 -0.006 0.000 0.296 190 T C -0.328 174.266 174.700 -0.177 0.000 1.009 190 T CA -0.226 61.745 62.100 -0.215 0.000 0.949 190 T CB 1.038 69.828 68.868 -0.130 0.000 0.946 190 T HN 0.996 nan 8.240 nan 0.000 0.453 191 V N 1.889 121.713 119.914 -0.150 0.000 3.103 191 V HA 0.842 4.959 4.120 -0.006 0.000 0.318 191 V C -2.997 173.087 176.094 -0.017 0.000 1.114 191 V CA -3.466 58.787 62.300 -0.079 0.000 1.020 191 V CB 1.574 33.358 31.823 -0.064 0.000 1.085 191 V HN 0.402 nan 8.190 nan 0.000 0.446 192 P HA 0.281 nan 4.420 nan 0.000 0.276 192 P C 0.735 178.083 177.300 0.080 0.000 1.230 192 P CA 0.012 63.133 63.100 0.036 0.000 0.776 192 P CB 0.959 32.675 31.700 0.028 0.000 0.888 193 S N 0.872 116.620 115.700 0.081 0.000 2.440 193 S HA -0.170 4.297 4.470 -0.006 0.000 0.238 193 S C 1.554 176.211 174.600 0.094 0.000 1.010 193 S CA 1.638 59.907 58.200 0.114 0.000 0.972 193 S CB -1.077 62.173 63.200 0.084 0.000 0.774 193 S HN 0.594 nan 8.310 nan 0.000 0.501 194 S N 1.295 117.033 115.700 0.064 0.000 2.470 194 S HA -0.013 4.453 4.470 -0.006 0.000 0.225 194 S C 1.741 176.372 174.600 0.051 0.000 1.006 194 S CA 0.852 59.077 58.200 0.041 0.000 0.934 194 S CB -0.748 62.469 63.200 0.028 0.000 0.778 194 S HN 0.534 nan 8.310 nan 0.000 0.517 195 T N 1.141 115.745 114.554 0.084 0.000 2.735 195 T HA -0.043 4.304 4.350 -0.006 0.000 0.256 195 T C 1.253 176.050 174.700 0.162 0.000 1.042 195 T CA 1.073 63.234 62.100 0.103 0.000 1.147 195 T CB -0.465 68.464 68.868 0.101 0.000 0.865 195 T HN 0.599 nan 8.240 nan 0.000 0.421 196 W N 3.396 124.698 121.300 0.003 0.000 2.309 196 W HA -0.048 4.609 4.660 -0.006 0.000 0.326 196 W C -1.445 175.085 176.519 0.018 0.000 1.222 196 W CA 0.986 58.338 57.345 0.012 0.000 1.237 196 W CB -1.782 27.683 29.460 0.008 0.000 1.180 196 W HN 0.165 nan 8.180 nan 0.000 0.456 197 P HA -0.254 nan 4.420 nan 0.000 0.222 197 P C 1.770 178.844 177.300 -0.376 0.000 1.155 197 P CA 3.258 65.939 63.100 -0.698 0.000 0.890 197 P CB -0.317 31.141 31.700 -0.403 0.000 0.790 198 S N -2.040 113.553 115.700 -0.177 0.000 2.427 198 S HA 0.033 4.500 4.470 -0.006 0.000 0.224 198 S C 0.924 175.505 174.600 -0.032 0.000 1.047 198 S CA 0.279 58.425 58.200 -0.090 0.000 0.953 198 S CB -0.254 62.917 63.200 -0.049 0.000 0.824 198 S HN 0.231 nan 8.310 nan 0.000 0.502 199 Q N 1.781 121.593 119.800 0.020 0.000 2.267 199 Q HA 0.297 4.634 4.340 -0.006 0.000 0.255 199 Q C -0.710 175.368 176.000 0.130 0.000 0.923 199 Q CA 0.048 55.894 55.803 0.071 0.000 0.925 199 Q CB 1.019 29.809 28.738 0.088 0.000 1.195 199 Q HN 0.075 nan 8.270 nan 0.000 0.417 200 T N 2.428 117.050 114.554 0.113 0.000 2.817 200 T HA 0.189 4.535 4.350 -0.006 0.000 0.295 200 T C -0.484 174.331 174.700 0.193 0.000 0.958 200 T CA -0.164 62.028 62.100 0.152 0.000 1.157 200 T CB 0.225 69.155 68.868 0.102 0.000 0.898 200 T HN 0.231 nan 8.240 nan 0.000 0.536 201 V N 4.868 124.946 119.914 0.272 0.000 2.417 201 V HA 0.482 4.598 4.120 -0.006 0.000 0.291 201 V C 0.375 176.618 176.094 0.249 0.000 1.024 201 V CA -0.567 61.889 62.300 0.260 0.000 0.861 201 V CB 1.971 33.945 31.823 0.251 0.000 0.985 201 V HN 0.927 nan 8.190 nan 0.000 0.436 202 T N 3.466 118.147 114.554 0.211 0.000 2.907 202 T HA 0.426 4.772 4.350 -0.006 0.000 0.292 202 T C -0.696 174.001 174.700 -0.005 0.000 1.043 202 T CA -0.392 61.774 62.100 0.110 0.000 1.003 202 T CB 1.620 70.519 68.868 0.051 0.000 1.084 202 T HN 0.890 nan 8.240 nan 0.000 0.483 203 c N 3.420 121.880 118.600 -0.232 0.000 2.322 203 c HA 0.740 5.306 4.570 -0.006 0.000 0.324 203 c C -0.700 173.133 174.090 -0.428 0.000 1.284 203 c CA -0.903 55.010 56.329 -0.694 0.000 1.606 203 c CB -1.152 40.729 42.510 -1.048 0.000 2.251 203 c HN 0.926 nan 8.230 nan 0.000 0.502 204 N N 3.718 122.165 118.700 -0.422 0.000 2.446 204 N HA 0.611 5.348 4.740 -0.006 0.000 0.265 204 N C -1.099 174.257 175.510 -0.256 0.000 0.975 204 N CA -0.547 52.349 53.050 -0.257 0.000 0.928 204 N CB 1.890 40.274 38.487 -0.171 0.000 1.160 204 N HN 0.572 nan 8.380 nan 0.000 0.495 205 V N 0.761 120.551 119.914 -0.206 0.000 2.495 205 V HA 0.852 4.969 4.120 -0.006 0.000 0.298 205 V C -0.214 175.801 176.094 -0.132 0.000 1.031 205 V CA -0.909 61.279 62.300 -0.187 0.000 0.871 205 V CB 1.337 33.038 31.823 -0.204 0.000 0.988 205 V HN 0.794 nan 8.190 nan 0.000 0.432 206 A N 2.713 125.465 122.820 -0.114 0.000 2.343 206 A HA 0.686 5.002 4.320 -0.006 0.000 0.316 206 A C -0.682 176.877 177.584 -0.041 0.000 1.104 206 A CA -0.499 51.495 52.037 -0.071 0.000 0.768 206 A CB 0.893 19.851 19.000 -0.070 0.000 1.213 206 A HN 0.998 nan 8.150 nan 0.000 0.456 207 H N 5.402 124.390 119.070 -0.136 0.000 2.645 207 H HA 0.245 4.797 4.556 -0.006 0.000 0.257 207 H C -1.965 173.312 175.328 -0.085 0.000 1.269 207 H CA -2.003 53.959 56.048 -0.142 0.000 1.409 207 H CB 1.416 31.091 29.762 -0.145 0.000 1.434 207 H HN 0.454 nan 8.280 nan 0.000 0.505 208 P HA -0.255 nan 4.420 nan 0.000 0.217 208 P C 1.371 178.504 177.300 -0.279 0.000 1.158 208 P CA 1.984 64.950 63.100 -0.224 0.000 0.887 208 P CB 0.118 31.717 31.700 -0.169 0.000 0.792 209 A N 0.022 122.564 122.820 -0.464 0.000 2.019 209 A HA -0.140 4.176 4.320 -0.006 0.000 0.219 209 A C 2.294 179.755 177.584 -0.204 0.000 1.164 209 A CA 2.281 54.126 52.037 -0.320 0.000 0.644 209 A CB -1.234 17.575 19.000 -0.319 0.000 0.805 209 A HN 0.432 nan 8.150 nan 0.000 0.449 210 S N -2.819 112.742 115.700 -0.231 0.000 2.540 210 S HA 0.229 4.695 4.470 -0.006 0.000 0.218 210 S C 0.708 175.312 174.600 0.007 0.000 0.977 210 S CA 0.901 59.114 58.200 0.021 0.000 0.918 210 S CB -0.236 63.126 63.200 0.270 0.000 0.806 210 S HN 0.673 nan 8.310 nan 0.000 0.496 211 S N 1.485 117.154 115.700 -0.051 0.000 3.587 211 S HA -0.135 4.331 4.470 -0.006 0.000 0.337 211 S C 0.330 174.927 174.600 -0.005 0.000 1.119 211 S CA 1.028 59.208 58.200 -0.032 0.000 0.976 211 S CB -2.320 60.867 63.200 -0.022 0.000 0.922 211 S HN 1.170 nan 8.310 nan 0.000 0.503 212 T N -1.167 113.399 114.554 0.021 0.000 2.925 212 T HA 0.759 5.106 4.350 -0.006 0.000 0.285 212 T C -0.668 174.032 174.700 0.001 0.000 1.021 212 T CA -0.765 61.348 62.100 0.021 0.000 1.042 212 T CB 2.031 70.925 68.868 0.044 0.000 1.037 212 T HN 0.229 nan 8.240 nan 0.000 0.481 213 K N 1.261 121.649 120.400 -0.019 0.000 2.422 213 K HA 0.710 5.027 4.320 -0.006 0.000 0.251 213 K C -1.659 174.910 176.600 -0.051 0.000 0.933 213 K CA -0.913 55.349 56.287 -0.041 0.000 0.798 213 K CB 2.719 35.195 32.500 -0.041 0.000 1.238 213 K HN 0.501 nan 8.250 nan 0.000 0.428 214 V N 2.364 122.232 119.914 -0.075 0.000 2.686 214 V HA 0.310 4.426 4.120 -0.006 0.000 0.306 214 V C -1.326 174.709 176.094 -0.098 0.000 1.065 214 V CA -0.916 61.336 62.300 -0.080 0.000 0.894 214 V CB 2.120 33.885 31.823 -0.097 0.000 1.004 214 V HN 0.756 nan 8.190 nan 0.000 0.424 215 D N 3.678 124.033 120.400 -0.075 0.000 2.408 215 D HA 0.463 5.099 4.640 -0.006 0.000 0.243 215 D C -0.664 175.603 176.300 -0.054 0.000 1.075 215 D CA -0.619 53.333 54.000 -0.079 0.000 0.832 215 D CB 2.716 43.485 40.800 -0.053 0.000 1.162 215 D HN 0.267 nan 8.370 nan 0.000 0.515 216 K N 1.850 122.210 120.400 -0.067 0.000 2.413 216 K HA 0.198 4.514 4.320 -0.006 0.000 0.257 216 K C -0.587 176.024 176.600 0.019 0.000 0.946 216 K CA -0.760 55.517 56.287 -0.017 0.000 0.823 216 K CB 1.463 33.952 32.500 -0.018 0.000 1.109 216 K HN 0.138 nan 8.250 nan 0.000 0.427 217 K N 5.227 125.665 120.400 0.063 0.000 2.249 217 K HA 0.232 4.549 4.320 -0.006 0.000 0.280 217 K C -0.393 176.305 176.600 0.163 0.000 1.033 217 K CA -0.544 55.811 56.287 0.113 0.000 0.946 217 K CB 0.570 33.134 32.500 0.106 0.000 1.005 217 K HN 0.524 nan 8.250 nan 0.000 0.469 218 I N 5.885 126.594 120.570 0.231 0.000 2.308 218 I HA 0.045 4.211 4.170 -0.006 0.000 0.293 218 I C 0.207 176.586 176.117 0.437 0.000 1.078 218 I CA -0.341 61.125 61.300 0.277 0.000 1.292 218 I CB 0.382 38.493 38.000 0.185 0.000 1.423 218 I HN 0.317 nan 8.210 nan 0.000 0.493 219 V N 9.084 129.197 119.914 0.332 0.000 2.394 219 V HA 0.572 4.689 4.120 -0.006 0.000 0.282 219 V C -2.218 174.084 176.094 0.347 0.000 1.031 219 V CA -1.861 60.618 62.300 0.299 0.000 0.881 219 V CB 1.429 33.346 31.823 0.157 0.000 0.982 219 V HN 0.499 nan 8.190 nan 0.000 0.451 220 P HA 0.106 nan 4.420 nan 0.000 0.264 220 P C -0.150 177.251 177.300 0.168 0.000 1.179 220 P CA 0.303 63.566 63.100 0.271 0.000 0.763 220 P CB 0.284 31.899 31.700 -0.143 0.000 0.806 221 R N 0.000 120.607 120.500 0.178 0.000 2.786 221 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 221 R CA 0.000 56.165 56.100 0.108 0.000 0.921 221 R CB 0.000 30.362 30.300 0.103 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535