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 1gti_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTXLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.136 177.300 -0.273 0.000 1.155 1 P CA 0.000 62.779 63.100 -0.536 0.000 0.800 1 P CB 0.000 31.371 31.700 -0.549 0.000 0.726 2 P HA 0.278 nan 4.420 nan 0.000 0.274 2 P C -1.204 175.936 177.300 -0.267 0.000 1.237 2 P CA -0.112 62.825 63.100 -0.273 0.000 0.793 2 P CB 0.531 32.153 31.700 -0.130 0.000 0.977 3 Y N -0.435 119.841 120.300 -0.039 0.000 2.334 3 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 3 Y C 0.854 176.696 175.900 -0.097 0.000 1.130 3 Y CA -0.182 57.840 58.100 -0.130 0.000 1.163 3 Y CB 1.370 39.896 38.460 0.111 0.000 1.207 3 Y HN 0.229 nan 8.280 nan 0.000 0.471 4 T N 4.494 118.960 114.554 -0.147 0.000 3.032 4 T HA 0.574 4.924 4.350 0.000 0.000 0.312 4 T C -0.807 173.866 174.700 -0.045 0.000 1.078 4 T CA -0.598 61.483 62.100 -0.032 0.000 1.028 4 T CB 0.919 69.742 68.868 -0.074 0.000 1.091 4 T HN 0.355 nan 8.240 nan 0.000 0.457 5 I N 2.720 123.381 120.570 0.152 0.000 2.389 5 I HA 0.486 4.656 4.170 0.000 0.000 0.288 5 I C -0.580 175.609 176.117 0.120 0.000 0.999 5 I CA -1.115 60.285 61.300 0.166 0.000 1.129 5 I CB 1.820 39.922 38.000 0.170 0.000 1.288 5 I HN 0.272 nan 8.210 nan 0.000 0.444 6 V N 7.375 127.328 119.914 0.064 0.000 2.347 6 V HA 0.476 4.596 4.120 0.000 0.000 0.280 6 V C -0.834 175.284 176.094 0.041 0.000 1.021 6 V CA -0.530 61.788 62.300 0.031 0.000 0.847 6 V CB 1.067 32.881 31.823 -0.014 0.000 0.990 6 V HN 0.582 nan 8.190 nan 0.000 0.444 7 Y N 4.468 124.658 120.300 -0.183 0.000 2.788 7 Y HA 0.611 5.161 4.550 -0.000 0.000 0.335 7 Y C -0.940 174.783 175.900 -0.295 0.000 1.287 7 Y CA -1.861 56.050 58.100 -0.315 0.000 1.068 7 Y CB 1.309 39.695 38.460 -0.123 0.000 1.340 7 Y HN 0.454 nan 8.280 nan 0.000 0.449 8 F N 3.877 123.385 119.950 -0.735 0.000 2.440 8 F HA 0.317 4.844 4.527 0.000 0.000 0.323 8 F C -1.450 174.186 175.800 -0.274 0.000 1.192 8 F CA -1.820 55.864 58.000 -0.527 0.000 1.252 8 F CB 0.031 38.632 39.000 -0.665 0.000 1.214 8 F HN 0.213 nan 8.300 nan 0.000 0.578 9 P HA 0.047 nan 4.420 nan 0.000 0.261 9 P C -0.695 176.662 177.300 0.094 0.000 1.650 9 P CA 0.502 63.658 63.100 0.092 0.000 0.846 9 P CB -0.452 31.294 31.700 0.076 0.000 1.758 10 V N -3.610 116.374 119.914 0.116 0.000 3.102 10 V HA 0.477 4.597 4.120 0.000 0.000 0.312 10 V C 1.411 177.693 176.094 0.313 0.000 1.135 10 V CA -1.216 61.179 62.300 0.159 0.000 1.022 10 V CB 2.327 34.219 31.823 0.115 0.000 1.056 10 V HN -0.163 nan 8.190 nan 0.000 0.436 11 R N 1.414 122.079 120.500 0.274 0.000 2.078 11 R HA 0.256 4.596 4.340 0.000 0.000 0.224 11 R C 1.792 178.304 176.300 0.354 0.000 1.149 11 R CA 1.498 57.777 56.100 0.298 0.000 0.916 11 R CB -1.027 29.412 30.300 0.233 0.000 0.821 11 R HN 1.413 nan 8.270 nan 0.000 0.434 12 G N 1.265 110.254 108.800 0.315 0.000 2.698 12 G HA2 -0.414 3.546 3.960 0.000 0.000 0.337 12 G HA3 -0.414 3.546 3.960 0.000 0.000 0.337 12 G C 0.300 175.303 174.900 0.173 0.000 1.286 12 G CA 0.971 46.265 45.100 0.323 0.000 1.000 12 G HN 0.450 nan 8.290 nan 0.000 0.547 13 R N -0.299 120.260 120.500 0.098 0.000 2.547 13 R HA 0.405 4.745 4.340 0.000 0.000 0.258 13 R C 0.641 176.732 176.300 -0.347 0.000 1.115 13 R CA 0.424 56.455 56.100 -0.116 0.000 1.152 13 R CB -0.402 29.851 30.300 -0.079 0.000 1.221 13 R HN 0.381 nan 8.270 nan 0.000 0.539 14 C N -1.753 117.365 119.300 -0.303 0.000 4.027 14 C HA 0.141 4.601 4.460 0.000 0.000 0.351 14 C C 1.726 176.623 174.990 -0.154 0.000 1.634 14 C CA -0.398 58.423 59.018 -0.329 0.000 1.897 14 C CB 0.635 28.093 27.740 -0.468 0.000 2.949 14 C HN 0.413 nan 8.230 nan 0.000 0.684 15 E N 2.237 122.423 120.200 -0.022 0.000 2.208 15 E HA 0.037 4.387 4.350 0.000 0.000 0.193 15 E C 2.052 178.619 176.600 -0.055 0.000 0.988 15 E CA 1.285 57.727 56.400 0.070 0.000 0.828 15 E CB -0.031 29.786 29.700 0.194 0.000 0.763 15 E HN 0.612 nan 8.360 nan 0.000 0.478 16 A N 0.832 123.586 122.820 -0.110 0.000 1.872 16 A HA -0.156 4.164 4.320 0.000 0.000 0.214 16 A C 2.240 179.645 177.584 -0.298 0.000 1.187 16 A CA 1.841 53.794 52.037 -0.140 0.000 0.614 16 A CB -0.673 18.266 19.000 -0.102 0.000 0.826 16 A HN 0.463 nan 8.150 nan 0.000 0.442 17 M N -1.536 117.835 119.600 -0.381 0.000 2.296 17 M HA -0.017 4.463 4.480 0.000 0.000 0.265 17 M C 1.857 177.718 176.300 -0.732 0.000 1.064 17 M CA 1.616 56.579 55.300 -0.561 0.000 1.109 17 M CB -0.376 31.860 32.600 -0.607 0.000 1.396 17 M HN 0.201 nan 8.290 nan 0.000 0.430 18 R N 0.426 120.521 120.500 -0.675 0.000 2.148 18 R HA 0.127 4.467 4.340 0.000 0.000 0.223 18 R C 2.109 177.769 176.300 -1.066 0.000 1.088 18 R CA 1.372 56.911 56.100 -0.936 0.000 0.985 18 R CB -0.228 29.844 30.300 -0.380 0.000 0.880 18 R HN 0.517 nan 8.270 nan 0.000 0.451 19 M N 0.224 119.338 119.600 -0.810 0.000 2.236 19 M HA -0.082 4.398 4.480 0.000 0.000 0.266 19 M C 2.286 178.215 176.300 -0.619 0.000 1.070 19 M CA 1.129 56.008 55.300 -0.702 0.000 1.137 19 M CB -0.116 32.325 32.600 -0.266 0.000 1.378 19 M HN 0.185 nan 8.290 nan 0.000 0.426 20 L N 0.769 121.485 121.223 -0.845 0.000 1.994 20 L HA -0.229 4.111 4.340 0.000 0.000 0.208 20 L C 2.213 178.667 176.870 -0.693 0.000 1.071 20 L CA 1.475 55.608 54.840 -1.178 0.000 0.745 20 L CB -0.225 41.171 42.059 -1.105 0.000 0.892 20 L HN 0.261 nan 8.230 nan 0.000 0.431 21 L N -0.358 120.478 121.223 -0.645 0.000 2.046 21 L HA -0.201 4.139 4.340 0.000 0.000 0.208 21 L C 2.801 179.611 176.870 -0.100 0.000 1.077 21 L CA 1.156 55.755 54.840 -0.400 0.000 0.747 21 L CB -0.850 40.862 42.059 -0.578 0.000 0.896 21 L HN 0.370 nan 8.230 nan 0.000 0.432 22 A N -0.456 122.282 122.820 -0.137 0.000 1.969 22 A HA -0.247 4.073 4.320 0.000 0.000 0.218 22 A C 1.962 179.549 177.584 0.005 0.000 1.169 22 A CA 1.951 54.029 52.037 0.068 0.000 0.635 22 A CB -0.463 18.503 19.000 -0.057 0.000 0.810 22 A HN 0.379 nan 8.150 nan 0.000 0.445 23 D N -0.860 119.493 120.400 -0.078 0.000 2.234 23 D HA -0.056 4.584 4.640 0.000 0.000 0.205 23 D C 1.320 177.628 176.300 0.013 0.000 0.962 23 D CA 0.716 54.722 54.000 0.009 0.000 0.855 23 D CB 0.016 40.882 40.800 0.110 0.000 0.951 23 D HN 0.271 nan 8.370 nan 0.000 0.500 24 Q N -0.385 119.394 119.800 -0.034 0.000 2.225 24 Q HA 0.263 4.603 4.340 0.000 0.000 0.222 24 Q C 1.183 177.204 176.000 0.034 0.000 0.887 24 Q CA 0.367 56.165 55.803 -0.009 0.000 0.958 24 Q CB 0.347 29.053 28.738 -0.054 0.000 1.058 24 Q HN 0.336 nan 8.270 nan 0.000 0.459 25 G N 1.016 109.848 108.800 0.052 0.000 2.200 25 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 25 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 25 G C 0.321 175.285 174.900 0.106 0.000 0.993 25 G CA 0.424 45.567 45.100 0.071 0.000 0.701 25 G HN 0.287 nan 8.290 nan 0.000 0.524 26 Q N 0.162 120.053 119.800 0.152 0.000 2.317 26 Q HA 0.598 4.938 4.340 0.000 0.000 0.229 26 Q C 0.523 176.726 176.000 0.337 0.000 0.984 26 Q CA 0.510 56.464 55.803 0.251 0.000 0.911 26 Q CB 1.568 30.495 28.738 0.315 0.000 1.217 26 Q HN 0.848 nan 8.270 nan 0.000 0.501 27 S N -0.442 115.468 115.700 0.350 0.000 2.536 27 S HA 0.787 5.257 4.470 0.000 0.000 0.287 27 S C -1.217 173.625 174.600 0.402 0.000 1.101 27 S CA -0.943 57.392 58.200 0.225 0.000 0.950 27 S CB 1.015 64.225 63.200 0.016 0.000 1.056 27 S HN 0.644 nan 8.310 nan 0.000 0.481 28 W N 1.091 122.466 121.300 0.126 0.000 3.017 28 W HA 0.768 5.428 4.660 0.000 0.000 0.341 28 W C -1.014 175.554 176.519 0.082 0.000 1.180 28 W CA -1.152 56.277 57.345 0.140 0.000 1.097 28 W CB 1.144 30.704 29.460 0.168 0.000 1.468 28 W HN 0.755 nan 8.180 nan 0.000 0.584 29 K N 1.822 122.365 120.400 0.237 0.000 2.265 29 K HA 0.265 4.585 4.320 0.000 0.000 0.267 29 K C -1.031 175.695 176.600 0.211 0.000 0.994 29 K CA -0.497 55.850 56.287 0.100 0.000 0.860 29 K CB 1.447 33.984 32.500 0.061 0.000 1.099 29 K HN 0.566 nan 8.250 nan 0.000 0.448 30 E N 3.162 123.457 120.200 0.159 0.000 2.194 30 E HA 0.047 4.397 4.350 0.000 0.000 0.284 30 E C -1.337 175.343 176.600 0.133 0.000 1.035 30 E CA -0.044 56.489 56.400 0.222 0.000 0.836 30 E CB 1.055 30.881 29.700 0.211 0.000 1.070 30 E HN 0.517 nan 8.360 nan 0.000 0.401 31 E N 4.020 124.296 120.200 0.127 0.000 2.207 31 E HA 0.269 4.619 4.350 0.000 0.000 0.250 31 E C -1.180 175.462 176.600 0.070 0.000 0.890 31 E CA -0.721 55.727 56.400 0.079 0.000 0.749 31 E CB 0.874 30.607 29.700 0.055 0.000 1.193 31 E HN 0.296 nan 8.360 nan 0.000 0.423 32 V N 3.836 123.791 119.914 0.069 0.000 2.686 32 V HA 0.198 4.318 4.120 0.000 0.000 0.295 32 V C 0.031 176.147 176.094 0.037 0.000 1.055 32 V CA -0.446 61.889 62.300 0.057 0.000 1.050 32 V CB 1.453 33.319 31.823 0.073 0.000 0.984 32 V HN 0.432 nan 8.190 nan 0.000 0.482 33 V N 4.183 124.099 119.914 0.003 0.000 2.419 33 V HA 0.316 4.436 4.120 0.000 0.000 0.287 33 V C 0.385 176.563 176.094 0.140 0.000 1.017 33 V CA -0.522 61.794 62.300 0.027 0.000 0.844 33 V CB 1.950 33.706 31.823 -0.112 0.000 1.011 33 V HN 1.084 nan 8.190 nan 0.000 0.429 34 T N 2.133 116.790 114.554 0.172 0.000 2.860 34 T HA 0.390 4.740 4.350 0.000 0.000 0.299 34 T C 1.391 176.259 174.700 0.281 0.000 1.045 34 T CA -0.303 61.913 62.100 0.194 0.000 1.071 34 T CB 0.812 69.755 68.868 0.124 0.000 0.985 34 T HN 0.370 nan 8.240 nan 0.000 0.537 35 I N 0.497 121.183 120.570 0.194 0.000 2.361 35 I HA -0.123 4.048 4.170 0.000 0.000 0.251 35 I C 1.892 178.130 176.117 0.202 0.000 1.133 35 I CA 1.325 62.729 61.300 0.173 0.000 1.413 35 I CB -0.652 37.350 38.000 0.003 0.000 1.073 35 I HN 0.653 nan 8.210 nan 0.000 0.424 36 D N 0.663 121.150 120.400 0.144 0.000 2.117 36 D HA -0.138 4.502 4.640 0.000 0.000 0.198 36 D C 2.177 178.560 176.300 0.137 0.000 0.982 36 D CA 1.562 55.629 54.000 0.111 0.000 0.828 36 D CB -0.211 40.636 40.800 0.078 0.000 0.967 36 D HN 0.221 nan 8.370 nan 0.000 0.464 37 T N -0.423 114.240 114.554 0.182 0.000 2.821 37 T HA -0.141 4.209 4.350 0.000 0.000 0.267 37 T C 1.462 176.327 174.700 0.275 0.000 1.046 37 T CA 0.523 62.739 62.100 0.193 0.000 1.139 37 T CB -0.231 68.755 68.868 0.197 0.000 0.871 37 T HN 0.354 nan 8.240 nan 0.000 0.454 38 W N 2.491 123.866 121.300 0.124 0.000 2.381 38 W HA 0.058 4.718 4.660 -0.000 0.000 0.323 38 W C 0.660 177.238 176.519 0.099 0.000 1.194 38 W CA 0.478 57.914 57.345 0.151 0.000 1.296 38 W CB 0.014 29.664 29.460 0.317 0.000 1.175 38 W HN 0.213 nan 8.180 nan 0.000 0.465 39 M N 1.663 121.328 119.600 0.108 0.000 2.088 39 M HA 0.288 4.768 4.480 0.000 0.000 0.346 39 M C -0.077 176.222 176.300 -0.002 0.000 1.111 39 M CA -0.112 55.161 55.300 -0.045 0.000 1.017 39 M CB 1.648 34.253 32.600 0.008 0.000 1.568 39 M HN 0.257 nan 8.290 nan 0.000 0.445 40 Q N 2.552 122.328 119.800 -0.040 0.000 2.329 40 Q HA 0.548 4.888 4.340 0.000 0.000 0.194 40 Q C 0.327 176.309 176.000 -0.031 0.000 0.721 40 Q CA 0.211 56.005 55.803 -0.016 0.000 0.890 40 Q CB 0.807 29.547 28.738 0.004 0.000 1.280 40 Q HN 0.912 nan 8.270 nan 0.000 0.431 41 G N 1.129 109.897 108.800 -0.053 0.000 2.667 41 G HA2 0.310 4.270 3.960 0.000 0.000 0.081 41 G HA3 0.310 4.270 3.960 0.000 0.000 0.081 41 G C -1.665 173.195 174.900 -0.067 0.000 1.105 41 G CA -0.580 44.490 45.100 -0.050 0.000 1.326 41 G HN -0.019 nan 8.290 nan 0.000 0.603 42 L N 1.598 122.789 121.223 -0.053 0.000 2.352 42 L HA 0.758 5.098 4.340 0.000 0.000 0.272 42 L C -0.748 176.086 176.870 -0.060 0.000 1.109 42 L CA -0.117 54.689 54.840 -0.056 0.000 0.952 42 L CB 0.836 42.872 42.059 -0.038 0.000 1.314 42 L HN 0.397 nan 8.230 nan 0.000 0.427 43 L N 4.923 126.090 121.223 -0.093 0.000 2.596 43 L HA 0.561 4.901 4.340 0.000 0.000 0.265 43 L C -1.243 175.542 176.870 -0.143 0.000 0.962 43 L CA -0.417 54.369 54.840 -0.091 0.000 0.891 43 L CB 1.095 43.108 42.059 -0.076 0.000 1.248 43 L HN 0.424 nan 8.230 nan 0.000 0.410 44 K N 4.510 124.854 120.400 -0.093 0.000 2.740 44 K HA 0.549 4.869 4.320 0.000 0.000 0.246 44 K C -2.470 174.116 176.600 -0.023 0.000 1.021 44 K CA -1.037 55.194 56.287 -0.093 0.000 1.021 44 K CB 0.842 33.285 32.500 -0.095 0.000 1.233 44 K HN 0.386 nan 8.250 nan 0.000 0.497 45 P HA 0.006 nan 4.420 nan 0.000 0.205 45 P C -0.139 177.193 177.300 0.054 0.000 1.203 45 P CA 0.759 63.894 63.100 0.060 0.000 0.926 45 P CB 0.313 32.086 31.700 0.121 0.000 0.767 49 Y N 1.485 121.611 120.300 -0.290 0.000 2.466 49 Y HA 0.580 5.130 4.550 0.000 0.000 0.272 49 Y C 1.769 177.645 175.900 -0.039 0.000 1.169 49 Y CA 0.549 58.578 58.100 -0.118 0.000 1.285 49 Y CB 0.156 38.568 38.460 -0.080 0.000 1.078 49 Y HN 0.458 nan 8.280 nan 0.000 0.523 50 G N -0.172 108.676 108.800 0.079 0.000 2.157 50 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 50 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 50 G C 0.167 175.296 174.900 0.383 0.000 0.979 50 G CA 0.150 45.367 45.100 0.196 0.000 0.650 50 G HN 0.398 nan 8.290 nan 0.000 0.529 51 Q N -1.248 118.717 119.800 0.275 0.000 2.873 51 Q HA 0.869 5.209 4.340 0.000 0.000 0.297 51 Q C -0.078 175.995 176.000 0.123 0.000 1.064 51 Q CA -0.978 54.974 55.803 0.249 0.000 0.816 51 Q CB 1.774 30.637 28.738 0.208 0.000 1.481 51 Q HN 0.251 nan 8.270 nan 0.000 0.488 52 L N 0.756 121.999 121.223 0.033 0.000 2.257 52 L HA 0.632 4.972 4.340 0.000 0.000 0.257 52 L C -2.222 174.742 176.870 0.157 0.000 1.033 52 L CA -2.036 52.813 54.840 0.015 0.000 0.835 52 L CB 1.828 43.674 42.059 -0.356 0.000 1.398 52 L HN 0.520 nan 8.230 nan 0.000 0.429 53 P HA 0.174 nan 4.420 nan 0.000 0.277 53 P C -1.628 175.697 177.300 0.041 0.000 1.271 53 P CA -0.486 62.619 63.100 0.008 0.000 0.795 53 P CB 1.237 32.778 31.700 -0.266 0.000 1.101 54 K N 0.603 120.993 120.400 -0.017 0.000 2.426 54 K HA 0.434 4.755 4.320 0.000 0.000 0.254 54 K C -1.754 174.807 176.600 -0.065 0.000 0.936 54 K CA -0.633 55.560 56.287 -0.157 0.000 0.801 54 K CB 0.966 33.369 32.500 -0.162 0.000 1.139 54 K HN 0.291 nan 8.250 nan 0.000 0.424 55 F N 2.552 122.335 119.950 -0.278 0.000 2.492 55 F HA 0.414 4.941 4.527 -0.000 0.000 0.327 55 F C -0.823 174.880 175.800 -0.162 0.000 1.079 55 F CA -0.499 57.390 58.000 -0.185 0.000 0.967 55 F CB 1.729 40.622 39.000 -0.179 0.000 1.169 55 F HN 0.523 nan 8.300 nan 0.000 0.472 56 E N 3.448 123.196 120.200 -0.752 0.000 2.244 56 E HA 0.154 4.504 4.350 0.000 0.000 0.260 56 E C -1.815 174.431 176.600 -0.589 0.000 0.884 56 E CA -0.705 55.395 56.400 -0.499 0.000 0.777 56 E CB 1.662 31.186 29.700 -0.292 0.000 1.197 56 E HN 0.364 nan 8.360 nan 0.000 0.416 57 D N 2.931 123.166 120.400 -0.275 0.000 2.461 57 D HA 0.328 4.968 4.640 0.000 0.000 0.240 57 D C 0.822 177.100 176.300 -0.036 0.000 1.094 57 D CA 0.415 54.408 54.000 -0.010 0.000 0.868 57 D CB 0.952 41.975 40.800 0.373 0.000 1.062 57 D HN 0.663 nan 8.370 nan 0.000 0.530 58 G N 5.098 113.837 108.800 -0.100 0.000 2.602 58 G HA2 -0.335 3.625 3.960 0.000 0.000 0.310 58 G HA3 -0.335 3.625 3.960 0.000 0.000 0.310 58 G C 0.226 175.081 174.900 -0.074 0.000 1.183 58 G CA 0.736 45.785 45.100 -0.085 0.000 0.979 58 G HN 0.640 nan 8.290 nan 0.000 0.545 59 D N 0.051 120.420 120.400 -0.051 0.000 3.035 59 D HA 0.536 5.176 4.640 0.000 0.000 0.290 59 D C -0.021 176.249 176.300 -0.049 0.000 1.360 59 D CA -0.301 53.669 54.000 -0.050 0.000 0.862 59 D CB 0.887 41.665 40.800 -0.037 0.000 1.078 59 D HN 0.535 nan 8.370 nan 0.000 0.487 60 L N 0.316 121.500 121.223 -0.064 0.000 2.406 60 L HA 0.511 4.851 4.340 0.000 0.000 0.270 60 L C -0.995 175.805 176.870 -0.117 0.000 0.982 60 L CA -0.173 54.620 54.840 -0.079 0.000 0.843 60 L CB 2.033 44.047 42.059 -0.075 0.000 1.225 60 L HN -0.054 nan 8.230 nan 0.000 0.412 61 T N 6.117 120.599 114.554 -0.121 0.000 2.795 61 T HA 0.702 5.052 4.350 0.000 0.000 0.282 61 T C -0.369 174.207 174.700 -0.207 0.000 0.980 61 T CA -0.212 61.781 62.100 -0.179 0.000 1.012 61 T CB 0.811 69.582 68.868 -0.163 0.000 0.936 61 T HN 0.465 nan 8.240 nan 0.000 0.457 62 L N 2.456 123.511 121.223 -0.280 0.000 2.350 62 L HA 0.673 5.013 4.340 0.000 0.000 0.260 62 L C -1.295 175.324 176.870 -0.418 0.000 1.015 62 L CA -1.107 53.596 54.840 -0.228 0.000 0.821 62 L CB 1.966 43.967 42.059 -0.096 0.000 1.370 62 L HN 0.608 nan 8.230 nan 0.000 0.416 63 Y N -0.685 119.632 120.300 0.029 0.000 2.698 63 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 63 Y C -0.734 175.208 175.900 0.070 0.000 1.119 63 Y CA -0.756 57.379 58.100 0.057 0.000 1.109 63 Y CB 1.284 39.789 38.460 0.076 0.000 1.308 63 Y HN 0.416 nan 8.280 nan 0.000 0.499 64 Q N 0.064 120.028 119.800 0.274 0.000 2.798 64 Q HA -0.144 4.196 4.340 0.000 0.000 0.167 64 Q C 0.968 176.983 176.000 0.025 0.000 1.478 64 Q CA 0.642 56.530 55.803 0.142 0.000 0.498 64 Q CB -0.928 27.901 28.738 0.152 0.000 0.665 64 Q HN 0.995 nan 8.270 nan 0.000 0.319 65 S N 1.353 117.040 115.700 -0.023 0.000 2.374 65 S HA -0.215 4.255 4.470 0.000 0.000 0.227 65 S C 1.175 175.706 174.600 -0.115 0.000 1.037 65 S CA 1.576 59.712 58.200 -0.107 0.000 1.024 65 S CB 0.032 63.163 63.200 -0.115 0.000 0.861 65 S HN 0.638 nan 8.310 nan 0.000 0.456 66 N N 2.248 120.913 118.700 -0.059 0.000 2.270 66 N HA 0.125 4.865 4.740 0.000 0.000 0.181 66 N C 1.961 177.422 175.510 -0.081 0.000 1.016 66 N CA 1.202 54.221 53.050 -0.051 0.000 0.870 66 N CB -0.644 37.843 38.487 -0.000 0.000 0.979 66 N HN 0.643 nan 8.380 nan 0.000 0.431 67 A N 1.155 123.944 122.820 -0.053 0.000 1.969 67 A HA -0.001 4.319 4.320 0.000 0.000 0.218 67 A C 2.238 179.764 177.584 -0.096 0.000 1.169 67 A CA 0.654 52.663 52.037 -0.046 0.000 0.635 67 A CB -0.419 18.588 19.000 0.013 0.000 0.810 67 A HN 0.162 nan 8.150 nan 0.000 0.445 68 I N -0.553 119.926 120.570 -0.152 0.000 2.286 68 I HA -0.198 3.972 4.170 0.000 0.000 0.245 68 I C 2.321 178.227 176.117 -0.351 0.000 1.104 68 I CA 0.793 61.932 61.300 -0.268 0.000 1.397 68 I CB -0.275 37.483 38.000 -0.403 0.000 1.072 68 I HN 0.273 nan 8.210 nan 0.000 0.417 69 L N 0.332 121.357 121.223 -0.329 0.000 2.017 69 L HA -0.191 4.149 4.340 0.000 0.000 0.208 69 L C 2.745 179.286 176.870 -0.549 0.000 1.073 69 L CA 1.503 56.126 54.840 -0.362 0.000 0.745 69 L CB -0.501 41.451 42.059 -0.179 0.000 0.894 69 L HN 0.176 nan 8.230 nan 0.000 0.432 70 R N -1.407 118.742 120.500 -0.586 0.000 2.148 70 R HA -0.188 4.152 4.340 0.000 0.000 0.227 70 R C 2.236 178.366 176.300 -0.283 0.000 1.103 70 R CA 1.054 56.730 56.100 -0.707 0.000 0.983 70 R CB -0.374 29.702 30.300 -0.374 0.000 0.874 70 R HN 0.383 nan 8.270 nan 0.000 0.451 71 H N 1.007 119.917 119.070 -0.266 0.000 2.299 71 H HA -0.010 4.546 4.556 0.000 0.000 0.302 71 H C 1.779 177.014 175.328 -0.155 0.000 1.078 71 H CA 1.527 57.486 56.048 -0.148 0.000 1.323 71 H CB -0.200 29.495 29.762 -0.111 0.000 1.381 71 H HN 0.036 nan 8.280 nan 0.000 0.498 72 L N -0.432 120.560 121.223 -0.385 0.000 2.191 72 L HA -0.035 4.305 4.340 0.000 0.000 0.212 72 L C 2.659 179.347 176.870 -0.303 0.000 1.103 72 L CA 0.958 55.546 54.840 -0.420 0.000 0.769 72 L CB -0.509 41.265 42.059 -0.475 0.000 0.908 72 L HN 0.487 nan 8.230 nan 0.000 0.438 73 G N -0.563 108.048 108.800 -0.314 0.000 2.448 73 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 73 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 73 G C 1.823 176.747 174.900 0.040 0.000 1.135 73 G CA 0.127 45.107 45.100 -0.200 0.000 0.784 73 G HN 0.265 nan 8.290 nan 0.000 0.543 74 R N 0.440 120.949 120.500 0.014 0.000 2.075 74 R HA 0.024 4.364 4.340 0.000 0.000 0.220 74 R C 3.101 179.376 176.300 -0.043 0.000 1.118 74 R CA 1.234 57.358 56.100 0.039 0.000 0.986 74 R CB -0.235 30.072 30.300 0.012 0.000 0.884 74 R HN 0.452 nan 8.270 nan 0.000 0.439 75 S N 0.973 116.587 115.700 -0.143 0.000 2.383 75 S HA -0.048 4.423 4.470 0.000 0.000 0.227 75 S C 1.778 176.340 174.600 -0.063 0.000 1.026 75 S CA 0.895 59.023 58.200 -0.120 0.000 0.981 75 S CB -0.230 62.843 63.200 -0.213 0.000 0.818 75 S HN 0.207 nan 8.310 nan 0.000 0.472 76 L N 1.339 122.516 121.223 -0.078 0.000 2.611 76 L HA 0.350 4.690 4.340 0.000 0.000 0.229 76 L C 1.396 178.256 176.870 -0.017 0.000 1.137 76 L CA 0.132 54.946 54.840 -0.042 0.000 0.901 76 L CB -0.759 41.255 42.059 -0.074 0.000 1.098 76 L HN 0.569 nan 8.230 nan 0.000 0.456 77 G N 1.469 110.270 108.800 0.001 0.000 2.314 77 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 77 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 77 G C 0.149 175.077 174.900 0.047 0.000 1.059 77 G CA 0.063 45.181 45.100 0.030 0.000 0.982 77 G HN 0.383 nan 8.290 nan 0.000 0.505 78 L N -0.802 120.466 121.223 0.075 0.000 3.168 78 L HA 0.380 4.720 4.340 0.000 0.000 0.277 78 L C 0.409 177.401 176.870 0.203 0.000 1.308 78 L CA -0.554 54.342 54.840 0.093 0.000 0.976 78 L CB 0.392 42.498 42.059 0.079 0.000 1.383 78 L HN 0.232 nan 8.230 nan 0.000 0.572 79 Y N 0.792 121.154 120.300 0.103 0.000 2.721 79 Y HA 0.519 5.069 4.550 0.000 0.000 0.251 79 Y C 0.947 176.901 175.900 0.090 0.000 1.136 79 Y CA -0.378 57.820 58.100 0.164 0.000 1.142 79 Y CB 0.704 39.221 38.460 0.096 0.000 1.212 79 Y HN 0.295 nan 8.280 nan 0.000 0.565 80 G N 1.430 110.359 108.800 0.215 0.000 2.796 80 G HA2 -0.278 3.682 3.960 0.000 0.000 0.571 80 G HA3 -0.278 3.682 3.960 0.000 0.000 0.571 80 G C 0.509 175.461 174.900 0.086 0.000 1.370 80 G CA -0.098 45.079 45.100 0.129 0.000 0.856 80 G HN 0.422 nan 8.290 nan 0.000 0.538 81 K N -0.504 119.930 120.400 0.056 0.000 2.355 81 K HA 0.324 4.644 4.320 0.000 0.000 0.198 81 K C 0.634 177.250 176.600 0.025 0.000 1.039 81 K CA 0.773 57.081 56.287 0.035 0.000 1.075 81 K CB 0.341 32.858 32.500 0.027 0.000 0.870 81 K HN 1.019 nan 8.250 nan 0.000 0.540 82 N N -0.915 117.803 118.700 0.030 0.000 3.020 82 N HA 0.033 4.773 4.740 0.000 0.000 0.248 82 N C -0.021 175.500 175.510 0.018 0.000 1.480 82 N CA -0.950 52.110 53.050 0.017 0.000 0.874 82 N CB 0.828 39.324 38.487 0.016 0.000 1.433 82 N HN -0.171 nan 8.380 nan 0.000 0.530 83 Q N -0.392 119.411 119.800 0.005 0.000 2.112 83 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 83 Q C 1.649 177.664 176.000 0.026 0.000 0.987 83 Q CA 1.630 57.435 55.803 0.004 0.000 0.858 83 Q CB -0.111 28.626 28.738 -0.002 0.000 0.905 83 Q HN 0.582 nan 8.270 nan 0.000 0.420 84 R N 0.991 121.507 120.500 0.027 0.000 2.083 84 R HA -0.183 4.157 4.340 0.000 0.000 0.237 84 R C 1.783 178.112 176.300 0.048 0.000 1.137 84 R CA 1.717 57.836 56.100 0.033 0.000 0.951 84 R CB -0.009 30.306 30.300 0.025 0.000 0.851 84 R HN 0.310 nan 8.270 nan 0.000 0.434 85 E N -0.371 119.862 120.200 0.055 0.000 2.204 85 E HA -0.143 4.207 4.350 0.000 0.000 0.194 85 E C 1.835 178.510 176.600 0.126 0.000 0.989 85 E CA 0.877 57.320 56.400 0.072 0.000 0.824 85 E CB 0.014 29.754 29.700 0.067 0.000 0.756 85 E HN 0.476 nan 8.360 nan 0.000 0.477 86 A N 1.511 124.419 122.820 0.147 0.000 1.897 86 A HA 0.014 4.334 4.320 0.000 0.000 0.215 86 A C 2.380 180.115 177.584 0.252 0.000 1.181 86 A CA 1.370 53.561 52.037 0.258 0.000 0.620 86 A CB -0.390 18.650 19.000 0.066 0.000 0.821 86 A HN 0.268 nan 8.150 nan 0.000 0.443 87 A N -0.629 122.271 122.820 0.134 0.000 1.930 87 A HA -0.161 4.159 4.320 0.000 0.000 0.217 87 A C 2.087 179.730 177.584 0.098 0.000 1.175 87 A CA 1.502 53.605 52.037 0.109 0.000 0.627 87 A CB -0.510 18.528 19.000 0.064 0.000 0.815 87 A HN 0.627 nan 8.150 nan 0.000 0.443 88 Q N -1.174 118.672 119.800 0.077 0.000 2.224 88 Q HA 0.001 4.341 4.340 0.000 0.000 0.203 88 Q C 2.005 178.021 176.000 0.028 0.000 0.970 88 Q CA 1.228 57.059 55.803 0.046 0.000 0.865 88 Q CB -0.185 28.572 28.738 0.031 0.000 0.922 88 Q HN 0.695 nan 8.270 nan 0.000 0.445 89 M N 0.133 119.760 119.600 0.044 0.000 2.349 89 M HA -0.126 4.354 4.480 0.000 0.000 0.266 89 M C 0.900 177.177 176.300 -0.038 0.000 1.076 89 M CA 0.912 56.170 55.300 -0.070 0.000 1.126 89 M CB 0.229 32.770 32.600 -0.098 0.000 1.392 89 M HN 0.072 nan 8.290 nan 0.000 0.440 90 D N 0.091 120.570 120.400 0.132 0.000 2.137 90 D HA -0.123 4.517 4.640 0.000 0.000 0.202 90 D C 1.814 178.169 176.300 0.091 0.000 0.970 90 D CA 1.054 55.157 54.000 0.170 0.000 0.837 90 D CB -0.197 40.730 40.800 0.212 0.000 0.981 90 D HN 0.332 nan 8.370 nan 0.000 0.475 91 M N 0.480 120.120 119.600 0.067 0.000 2.149 91 M HA -0.161 4.319 4.480 0.000 0.000 0.261 91 M C 1.705 178.034 176.300 0.048 0.000 1.064 91 M CA 1.210 56.539 55.300 0.050 0.000 1.102 91 M CB 0.185 32.807 32.600 0.037 0.000 1.369 91 M HN -0.153 nan 8.290 nan 0.000 0.408 92 V N 0.655 120.586 119.914 0.029 0.000 2.323 92 V HA -0.231 3.889 4.120 0.000 0.000 0.244 92 V C 1.982 178.095 176.094 0.031 0.000 1.041 92 V CA 2.125 64.454 62.300 0.048 0.000 1.025 92 V CB -1.098 30.707 31.823 -0.029 0.000 0.656 92 V HN 0.570 nan 8.190 nan 0.000 0.451 93 N N 0.435 119.110 118.700 -0.040 0.000 2.166 93 N HA -0.187 4.553 4.740 0.000 0.000 0.186 93 N C 1.416 176.950 175.510 0.040 0.000 1.019 93 N CA 1.511 54.543 53.050 -0.031 0.000 0.856 93 N CB -0.148 38.349 38.487 0.017 0.000 0.993 93 N HN 0.416 nan 8.380 nan 0.000 0.426 94 D N -1.089 119.349 120.400 0.064 0.000 2.144 94 D HA -0.014 4.626 4.640 0.000 0.000 0.200 94 D C 1.834 178.182 176.300 0.081 0.000 0.978 94 D CA 1.175 55.216 54.000 0.068 0.000 0.833 94 D CB -0.707 40.130 40.800 0.062 0.000 0.961 94 D HN 0.431 nan 8.370 nan 0.000 0.470 95 G N 0.219 109.088 108.800 0.116 0.000 2.408 95 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 95 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 95 G C 1.776 176.838 174.900 0.270 0.000 1.150 95 G CA 0.511 45.710 45.100 0.166 0.000 0.776 95 G HN 0.225 nan 8.290 nan 0.000 0.542 96 V N 0.761 120.802 119.914 0.212 0.000 2.358 96 V HA -0.126 3.994 4.120 0.000 0.000 0.246 96 V C 2.654 178.777 176.094 0.050 0.000 1.047 96 V CA 2.188 64.527 62.300 0.064 0.000 1.035 96 V CB -0.147 31.598 31.823 -0.130 0.000 0.658 96 V HN 0.454 nan 8.190 nan 0.000 0.452 97 E N 0.715 120.946 120.200 0.052 0.000 2.077 97 E HA -0.222 4.128 4.350 0.000 0.000 0.193 97 E C 1.773 178.412 176.600 0.065 0.000 0.989 97 E CA 1.601 58.030 56.400 0.050 0.000 0.800 97 E CB -0.380 29.347 29.700 0.044 0.000 0.746 97 E HN 0.564 nan 8.360 nan 0.000 0.452 98 D N -0.280 120.161 120.400 0.068 0.000 2.123 98 D HA -0.160 4.480 4.640 0.000 0.000 0.196 98 D C 1.817 178.151 176.300 0.057 0.000 0.992 98 D CA 0.980 55.013 54.000 0.056 0.000 0.833 98 D CB -0.293 40.533 40.800 0.044 0.000 0.954 98 D HN 0.226 nan 8.370 nan 0.000 0.455 99 L N 0.599 121.866 121.223 0.072 0.000 2.156 99 L HA 0.008 4.348 4.340 0.000 0.000 0.208 99 L C 2.121 179.110 176.870 0.198 0.000 1.095 99 L CA 1.370 56.263 54.840 0.089 0.000 0.770 99 L CB -0.313 41.811 42.059 0.108 0.000 0.914 99 L HN -0.142 nan 8.230 nan 0.000 0.439 100 R N -0.893 119.696 120.500 0.148 0.000 2.115 100 R HA -0.069 4.271 4.340 0.000 0.000 0.226 100 R C 2.101 178.538 176.300 0.229 0.000 1.100 100 R CA 1.118 57.328 56.100 0.184 0.000 0.980 100 R CB -0.514 29.839 30.300 0.090 0.000 0.875 100 R HN 0.492 nan 8.270 nan 0.000 0.445 101 G N 0.870 109.766 108.800 0.160 0.000 2.402 101 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 101 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 101 G C 1.175 176.173 174.900 0.162 0.000 1.162 101 G CA 0.576 45.757 45.100 0.136 0.000 0.777 101 G HN 0.298 nan 8.290 nan 0.000 0.539 102 K N -0.737 119.778 120.400 0.191 0.000 2.057 102 K HA -0.073 4.247 4.320 0.000 0.000 0.206 102 K C 2.176 178.931 176.600 0.258 0.000 1.050 102 K CA 1.165 57.591 56.287 0.232 0.000 0.935 102 K CB -0.349 32.305 32.500 0.256 0.000 0.715 102 K HN 0.410 nan 8.250 nan 0.000 0.439 103 Y N 1.505 121.919 120.300 0.190 0.000 2.145 103 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 103 Y C 1.946 177.861 175.900 0.026 0.000 1.145 103 Y CA 1.204 59.317 58.100 0.023 0.000 1.148 103 Y CB -0.196 38.388 38.460 0.208 0.000 0.981 103 Y HN -0.247 nan 8.280 nan 0.000 0.507 104 V N -0.354 119.705 119.914 0.242 0.000 2.407 104 V HA -0.315 3.805 4.120 0.000 0.000 0.248 104 V C 2.248 178.442 176.094 0.167 0.000 1.055 104 V CA 2.377 64.815 62.300 0.231 0.000 1.049 104 V CB -1.105 30.850 31.823 0.220 0.000 0.662 104 V HN 0.493 nan 8.190 nan 0.000 0.455 105 T N 0.406 115.016 114.554 0.093 0.000 2.746 105 T HA -0.170 4.180 4.350 0.000 0.000 0.267 105 T C 1.861 176.572 174.700 0.020 0.000 1.039 105 T CA 1.792 63.934 62.100 0.070 0.000 1.142 105 T CB -0.283 68.627 68.868 0.070 0.000 0.866 105 T HN 0.322 nan 8.240 nan 0.000 0.444 106 L N 1.263 122.432 121.223 -0.091 0.000 1.976 106 L HA -0.019 4.321 4.340 0.000 0.000 0.209 106 L C 2.125 178.910 176.870 -0.141 0.000 1.071 106 L CA 1.619 56.355 54.840 -0.173 0.000 0.746 106 L CB -0.676 41.106 42.059 -0.463 0.000 0.890 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 I N -0.890 119.499 120.570 -0.302 0.000 2.208 107 I HA -0.318 3.852 4.170 0.000 0.000 0.245 107 I C 2.341 178.212 176.117 -0.410 0.000 1.097 107 I CA 1.826 62.862 61.300 -0.440 0.000 1.363 107 I CB -1.346 36.236 38.000 -0.696 0.000 1.051 107 I HN 0.347 nan 8.210 nan 0.000 0.413 108 Y N 0.473 120.692 120.300 -0.134 0.000 2.509 108 Y HA -0.027 4.524 4.550 0.000 0.000 0.270 108 Y C 2.403 178.275 175.900 -0.046 0.000 1.103 108 Y CA 1.079 59.128 58.100 -0.084 0.000 1.278 108 Y CB -0.164 38.257 38.460 -0.065 0.000 1.087 108 Y HN 0.248 nan 8.280 nan 0.000 0.542 109 T N -4.617 109.997 114.554 0.100 0.000 2.975 109 T HA 0.235 4.585 4.350 0.000 0.000 0.261 109 T C 0.412 175.135 174.700 0.039 0.000 0.984 109 T CA 0.155 62.293 62.100 0.065 0.000 0.911 109 T CB 0.009 68.913 68.868 0.062 0.000 1.127 109 T HN 0.065 nan 8.240 nan 0.000 0.514 110 N N 0.085 118.804 118.700 0.031 0.000 2.609 110 N HA 0.196 4.936 4.740 0.000 0.000 0.251 110 N C -0.398 175.118 175.510 0.009 0.000 1.526 110 N CA -0.461 52.600 53.050 0.019 0.000 0.931 110 N CB -0.146 38.349 38.487 0.013 0.000 1.460 110 N HN 0.177 nan 8.380 nan 0.000 0.526 111 Y N 0.925 121.159 120.300 -0.111 0.000 2.163 111 Y HA 0.007 4.557 4.550 0.000 0.000 0.288 111 Y C 1.672 177.516 175.900 -0.094 0.000 1.136 111 Y CA 1.932 59.947 58.100 -0.141 0.000 1.147 111 Y CB 0.296 38.650 38.460 -0.175 0.000 0.987 111 Y HN 0.231 nan 8.280 nan 0.000 0.509 112 E N 0.102 120.246 120.200 -0.094 0.000 2.038 112 E HA -0.220 4.130 4.350 0.000 0.000 0.195 112 E C 2.009 178.519 176.600 -0.150 0.000 1.000 112 E CA 1.845 58.160 56.400 -0.142 0.000 0.803 112 E CB -0.428 29.253 29.700 -0.031 0.000 0.750 112 E HN 0.490 nan 8.360 nan 0.000 0.448 113 N N -0.934 117.713 118.700 -0.088 0.000 2.368 113 N HA -0.008 4.732 4.740 0.000 0.000 0.176 113 N C 1.603 177.076 175.510 -0.062 0.000 1.021 113 N CA 1.100 54.111 53.050 -0.064 0.000 0.888 113 N CB -0.003 38.466 38.487 -0.030 0.000 0.995 113 N HN 0.154 nan 8.380 nan 0.000 0.437 114 G N 0.213 108.973 108.800 -0.067 0.000 2.511 114 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 114 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 114 G C 1.395 176.272 174.900 -0.039 0.000 1.133 114 G CA 0.265 45.346 45.100 -0.031 0.000 0.792 114 G HN 0.303 nan 8.290 nan 0.000 0.539 115 K N 0.740 121.043 120.400 -0.163 0.000 2.034 115 K HA -0.259 4.061 4.320 0.000 0.000 0.214 115 K C 2.273 178.857 176.600 -0.027 0.000 1.051 115 K CA 1.879 58.058 56.287 -0.179 0.000 0.931 115 K CB -0.237 32.004 32.500 -0.432 0.000 0.715 115 K HN 0.300 nan 8.250 nan 0.000 0.446 116 N N 0.705 119.380 118.700 -0.042 0.000 2.104 116 N HA -0.157 4.583 4.740 0.000 0.000 0.190 116 N C 1.016 176.551 175.510 0.041 0.000 1.024 116 N CA 2.130 55.179 53.050 -0.000 0.000 0.853 116 N CB -0.167 38.310 38.487 -0.017 0.000 1.008 116 N HN 0.248 nan 8.380 nan 0.000 0.424 117 D N -1.521 118.910 120.400 0.052 0.000 2.183 117 D HA -0.107 4.533 4.640 0.000 0.000 0.203 117 D C 1.397 177.765 176.300 0.114 0.000 0.969 117 D CA 0.671 54.713 54.000 0.069 0.000 0.842 117 D CB -0.224 40.614 40.800 0.063 0.000 0.957 117 D HN 0.384 nan 8.370 nan 0.000 0.484 118 Y N 1.051 121.363 120.300 0.021 0.000 2.133 118 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 118 Y C 2.107 178.052 175.900 0.075 0.000 1.134 118 Y CA 1.150 59.282 58.100 0.053 0.000 1.133 118 Y CB -0.324 38.149 38.460 0.023 0.000 0.987 118 Y HN -0.189 nan 8.280 nan 0.000 0.502 119 V N 0.927 120.976 119.914 0.224 0.000 2.568 119 V HA -0.302 3.818 4.120 0.000 0.000 0.253 119 V C 2.277 178.410 176.094 0.065 0.000 1.072 119 V CA 2.264 64.650 62.300 0.142 0.000 1.084 119 V CB -0.685 31.218 31.823 0.134 0.000 0.676 119 V HN 0.341 nan 8.190 nan 0.000 0.469 120 K N 0.200 120.629 120.400 0.048 0.000 2.167 120 K HA 0.013 4.333 4.320 0.000 0.000 0.203 120 K C 1.957 178.560 176.600 0.004 0.000 1.052 120 K CA 1.156 57.460 56.287 0.027 0.000 0.956 120 K CB -0.114 32.400 32.500 0.024 0.000 0.735 120 K HN 0.456 nan 8.250 nan 0.000 0.451 121 A N 0.501 123.311 122.820 -0.017 0.000 2.195 121 A HA 0.050 4.370 4.320 0.000 0.000 0.210 121 A C 1.683 179.237 177.584 -0.051 0.000 1.165 121 A CA 0.008 52.015 52.037 -0.050 0.000 0.806 121 A CB -0.161 18.830 19.000 -0.015 0.000 0.847 121 A HN 0.293 nan 8.150 nan 0.000 0.482 122 L N 1.325 122.523 121.223 -0.041 0.000 2.013 122 L HA -0.083 4.257 4.340 0.000 0.000 0.212 122 L C -0.560 176.360 176.870 0.085 0.000 1.073 122 L CA 2.776 57.627 54.840 0.017 0.000 0.753 122 L CB -1.005 41.067 42.059 0.022 0.000 0.890 122 L HN 0.238 nan 8.230 nan 0.000 0.432 123 P HA -0.114 nan 4.420 nan 0.000 0.221 123 P C 1.507 178.893 177.300 0.142 0.000 1.145 123 P CA 1.816 65.068 63.100 0.253 0.000 0.795 123 P CB -0.322 31.533 31.700 0.259 0.000 0.775 124 G N -0.941 107.836 108.800 -0.039 0.000 2.464 124 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 124 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 124 G C 1.160 175.910 174.900 -0.250 0.000 1.138 124 G CA 0.444 45.445 45.100 -0.165 0.000 0.793 124 G HN 0.360 nan 8.290 nan 0.000 0.539 125 H N -0.451 118.567 119.070 -0.087 0.000 2.448 125 H HA 0.267 4.823 4.556 0.000 0.000 0.292 125 H C 2.368 177.567 175.328 -0.215 0.000 1.035 125 H CA 0.292 56.259 56.048 -0.135 0.000 1.349 125 H CB 0.209 29.925 29.762 -0.077 0.000 1.425 125 H HN 0.195 nan 8.280 nan 0.000 0.539 126 L N 0.466 121.632 121.223 -0.094 0.000 2.313 126 L HA -0.052 4.288 4.340 0.000 0.000 0.214 126 L C 2.320 178.917 176.870 -0.454 0.000 1.119 126 L CA 0.591 55.288 54.840 -0.239 0.000 0.809 126 L CB -0.126 41.664 42.059 -0.448 0.000 0.933 126 L HN 0.200 nan 8.230 nan 0.000 0.449 127 K N 0.927 121.120 120.400 -0.345 0.000 2.063 127 K HA -0.184 4.137 4.320 0.000 0.000 0.208 127 K C -0.493 175.994 176.600 -0.189 0.000 1.048 127 K CA 1.527 57.721 56.287 -0.154 0.000 0.928 127 K CB -0.649 31.869 32.500 0.030 0.000 0.713 127 K HN 0.158 nan 8.250 nan 0.000 0.442 128 P HA -0.141 nan 4.420 nan 0.000 0.216 128 P C 0.740 177.847 177.300 -0.322 0.000 1.150 128 P CA 1.231 64.116 63.100 -0.358 0.000 0.837 128 P CB -0.016 31.367 31.700 -0.528 0.000 0.786 129 F N -0.297 119.556 119.950 -0.162 0.000 2.234 129 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 129 F C 2.391 178.073 175.800 -0.196 0.000 1.087 129 F CA 1.009 58.888 58.000 -0.201 0.000 1.340 129 F CB -1.332 37.514 39.000 -0.256 0.000 1.031 129 F HN -0.030 nan 8.300 nan 0.000 0.500 130 E N 0.260 120.446 120.200 -0.023 0.000 2.072 130 E HA -0.139 4.211 4.350 0.000 0.000 0.191 130 E C 2.060 178.666 176.600 0.010 0.000 0.985 130 E CA 1.956 58.360 56.400 0.007 0.000 0.801 130 E CB -0.469 29.298 29.700 0.111 0.000 0.750 130 E HN 0.231 nan 8.360 nan 0.000 0.452 131 T N 0.936 115.484 114.554 -0.010 0.000 2.746 131 T HA -0.095 4.255 4.350 0.000 0.000 0.267 131 T C 1.806 176.494 174.700 -0.020 0.000 1.039 131 T CA 1.210 63.301 62.100 -0.014 0.000 1.142 131 T CB -0.240 68.608 68.868 -0.034 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.331 121.538 121.223 -0.027 0.000 2.046 132 L HA -0.058 4.282 4.340 0.000 0.000 0.208 132 L C 2.489 179.343 176.870 -0.027 0.000 1.077 132 L CA 1.134 55.962 54.840 -0.021 0.000 0.747 132 L CB -0.547 41.511 42.059 -0.003 0.000 0.896 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 L N -0.541 120.655 121.223 -0.044 0.000 2.017 133 L HA -0.211 4.129 4.340 0.000 0.000 0.208 133 L C 2.898 179.755 176.870 -0.020 0.000 1.073 133 L CA 1.659 56.468 54.840 -0.052 0.000 0.745 133 L CB -0.601 41.409 42.059 -0.083 0.000 0.894 133 L HN 0.409 nan 8.230 nan 0.000 0.432 134 S N -0.753 114.941 115.700 -0.009 0.000 2.382 134 S HA -0.257 4.213 4.470 0.000 0.000 0.228 134 S C 1.798 176.397 174.600 -0.003 0.000 1.027 134 S CA 1.017 59.216 58.200 -0.001 0.000 0.991 134 S CB -0.449 62.754 63.200 0.006 0.000 0.823 134 S HN 0.491 nan 8.310 nan 0.000 0.469 135 Q N 1.032 120.829 119.800 -0.005 0.000 2.369 135 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 135 Q C 0.207 176.207 176.000 0.001 0.000 0.963 135 Q CA 0.569 56.370 55.803 -0.003 0.000 0.894 135 Q CB -0.182 28.553 28.738 -0.005 0.000 0.965 135 Q HN 0.528 nan 8.270 nan 0.000 0.475 136 N N 0.697 119.397 118.700 0.000 0.000 2.706 136 N HA 0.057 4.797 4.740 0.000 0.000 0.240 136 N C -1.168 174.346 175.510 0.006 0.000 1.039 136 N CA -0.031 53.023 53.050 0.008 0.000 0.888 136 N CB 0.281 38.776 38.487 0.014 0.000 1.128 136 N HN 0.026 nan 8.380 nan 0.000 0.512 137 Q N 1.733 121.537 119.800 0.006 0.000 2.475 137 Q HA -0.189 4.151 4.340 0.000 0.000 0.280 137 Q C 0.601 176.598 176.000 -0.005 0.000 1.234 137 Q CA 0.834 56.638 55.803 0.002 0.000 0.873 137 Q CB -1.795 26.945 28.738 0.004 0.000 1.256 137 Q HN 0.929 nan 8.270 nan 0.000 0.475 138 G N -1.281 107.517 108.800 -0.003 0.000 2.249 138 G HA2 -0.128 3.832 3.960 0.000 0.000 0.273 138 G HA3 -0.128 3.832 3.960 0.000 0.000 0.273 138 G C 0.726 175.623 174.900 -0.006 0.000 1.036 138 G CA 0.723 45.821 45.100 -0.004 0.000 0.824 138 G HN 1.613 nan 8.290 nan 0.000 0.504 139 G N -0.693 108.102 108.800 -0.009 0.000 2.225 139 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 139 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 139 G C 1.000 175.889 174.900 -0.018 0.000 1.024 139 G CA 1.455 46.549 45.100 -0.010 0.000 0.784 139 G HN 1.175 nan 8.290 nan 0.000 0.507 140 K N -0.689 119.688 120.400 -0.038 0.000 2.137 140 K HA 0.464 4.784 4.320 0.000 0.000 0.202 140 K C 2.365 178.877 176.600 -0.148 0.000 1.052 140 K CA 1.367 57.613 56.287 -0.069 0.000 0.961 140 K CB -0.074 32.397 32.500 -0.048 0.000 0.741 140 K HN 0.581 nan 8.250 nan 0.000 0.452 141 A N 0.372 123.104 122.820 -0.147 0.000 3.513 141 A HA 0.411 4.731 4.320 0.000 0.000 0.195 141 A C 0.078 177.330 177.584 -0.554 0.000 2.063 141 A CA -0.016 51.842 52.037 -0.298 0.000 1.375 141 A CB -0.253 18.730 19.000 -0.028 0.000 1.204 141 A HN 0.146 nan 8.150 nan 0.000 0.385 142 F N -2.988 116.992 119.950 0.049 0.000 2.679 142 F HA 0.499 5.026 4.527 0.000 0.000 0.341 142 F C 0.975 176.800 175.800 0.043 0.000 1.095 142 F CA -0.574 57.483 58.000 0.095 0.000 1.004 142 F CB 0.991 39.996 39.000 0.009 0.000 1.388 142 F HN 0.276 nan 8.300 nan 0.000 0.505 143 I N 0.598 121.301 120.570 0.222 0.000 2.264 143 I HA -0.070 4.100 4.170 0.000 0.000 0.248 143 I C 0.036 176.158 176.117 0.009 0.000 1.111 143 I CA 1.576 62.870 61.300 -0.012 0.000 1.382 143 I CB -0.014 37.914 38.000 -0.120 0.000 1.060 143 I HN 0.106 nan 8.210 nan 0.000 0.418 144 V N 0.570 120.509 119.914 0.040 0.000 2.612 144 V HA 0.703 4.824 4.120 0.000 0.000 0.301 144 V C 0.184 176.308 176.094 0.050 0.000 1.059 144 V CA -0.259 62.054 62.300 0.022 0.000 0.886 144 V CB 0.611 32.421 31.823 -0.022 0.000 1.007 144 V HN 0.636 nan 8.190 nan 0.000 0.426 145 G N 4.904 113.742 108.800 0.063 0.000 2.568 145 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 145 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 145 G C -0.104 174.874 174.900 0.129 0.000 1.321 145 G CA 0.587 45.730 45.100 0.071 0.000 0.893 145 G HN 0.706 nan 8.290 nan 0.000 0.569 146 D N 0.404 120.877 120.400 0.121 0.000 2.422 146 D HA 0.241 4.881 4.640 0.000 0.000 0.218 146 D C 1.230 177.675 176.300 0.242 0.000 1.047 146 D CA 0.671 54.781 54.000 0.184 0.000 0.885 146 D CB 0.361 41.225 40.800 0.106 0.000 1.035 146 D HN 0.524 nan 8.370 nan 0.000 0.502 147 Q N 0.510 120.319 119.800 0.014 0.000 2.215 147 Q HA 0.423 4.763 4.340 0.000 0.000 0.256 147 Q C -0.523 175.029 176.000 -0.746 0.000 0.972 147 Q CA -0.865 54.787 55.803 -0.251 0.000 0.889 147 Q CB 2.702 31.358 28.738 -0.138 0.000 1.281 147 Q HN 0.164 nan 8.270 nan 0.000 0.456 148 I N 1.590 121.443 120.570 -1.195 0.000 2.588 148 I HA 0.028 4.198 4.170 0.000 0.000 0.283 148 I C -0.160 175.668 176.117 -0.483 0.000 1.119 148 I CA 0.465 61.029 61.300 -1.227 0.000 1.419 148 I CB 0.472 37.853 38.000 -1.030 0.000 1.394 148 I HN 0.749 nan 8.210 nan 0.000 0.562 149 S N 5.517 120.993 115.700 -0.373 0.000 2.751 149 S HA 0.371 4.841 4.470 0.000 0.000 0.310 149 S C 0.580 175.155 174.600 -0.041 0.000 1.128 149 S CA -0.681 57.424 58.200 -0.159 0.000 0.931 149 S CB 1.111 64.166 63.200 -0.241 0.000 1.177 149 S HN 0.648 nan 8.310 nan 0.000 0.530 150 F N 0.043 119.960 119.950 -0.055 0.000 2.269 150 F HA 0.245 4.772 4.527 0.000 0.000 0.301 150 F C 2.213 177.997 175.800 -0.026 0.000 1.082 150 F CA 0.658 58.656 58.000 -0.004 0.000 1.360 150 F CB -1.169 37.699 39.000 -0.221 0.000 1.041 150 F HN 0.615 nan 8.300 nan 0.000 0.512 151 A N 0.805 123.015 122.820 -1.017 0.000 1.972 151 A HA -0.161 4.159 4.320 0.000 0.000 0.219 151 A C 2.030 179.414 177.584 -0.334 0.000 1.169 151 A CA 1.795 53.399 52.037 -0.723 0.000 0.635 151 A CB -0.982 17.557 19.000 -0.768 0.000 0.810 151 A HN 0.511 nan 8.150 nan 0.000 0.446 152 D N -1.268 118.964 120.400 -0.280 0.000 2.117 152 D HA -0.145 4.495 4.640 0.000 0.000 0.198 152 D C 1.629 177.807 176.300 -0.203 0.000 0.982 152 D CA 1.435 55.330 54.000 -0.175 0.000 0.828 152 D CB -0.223 40.434 40.800 -0.238 0.000 0.967 152 D HN 0.631 nan 8.370 nan 0.000 0.464 153 Y N 1.346 121.574 120.300 -0.121 0.000 2.200 153 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 153 Y C 2.251 178.077 175.900 -0.124 0.000 1.137 153 Y CA 0.820 58.846 58.100 -0.123 0.000 1.163 153 Y CB -0.586 37.783 38.460 -0.151 0.000 0.988 153 Y HN 0.000 nan 8.280 nan 0.000 0.518 154 N N 0.113 118.821 118.700 0.014 0.000 2.188 154 N HA -0.170 4.570 4.740 0.000 0.000 0.184 154 N C 1.864 177.300 175.510 -0.124 0.000 1.018 154 N CA 0.749 53.766 53.050 -0.056 0.000 0.858 154 N CB -0.124 38.326 38.487 -0.062 0.000 0.989 154 N HN 0.239 nan 8.380 nan 0.000 0.426 155 L N 1.258 122.378 121.223 -0.172 0.000 2.056 155 L HA -0.046 4.294 4.340 0.000 0.000 0.207 155 L C 2.128 178.906 176.870 -0.153 0.000 1.078 155 L CA 1.125 55.803 54.840 -0.271 0.000 0.749 155 L CB -0.826 41.025 42.059 -0.346 0.000 0.901 155 L HN 0.197 nan 8.230 nan 0.000 0.433 156 L N -0.219 120.983 121.223 -0.036 0.000 2.042 156 L HA -0.228 4.112 4.340 0.000 0.000 0.210 156 L C 2.120 178.972 176.870 -0.030 0.000 1.076 156 L CA 2.308 57.146 54.840 -0.003 0.000 0.749 156 L CB -0.899 41.132 42.059 -0.046 0.000 0.893 156 L HN 0.469 nan 8.230 nan 0.000 0.432 157 D N -1.161 119.217 120.400 -0.037 0.000 2.117 157 D HA -0.226 4.414 4.640 0.000 0.000 0.197 157 D C 2.139 178.391 176.300 -0.080 0.000 0.987 157 D CA 1.252 55.237 54.000 -0.024 0.000 0.829 157 D CB -0.108 40.683 40.800 -0.014 0.000 0.961 157 D HN 0.311 nan 8.370 nan 0.000 0.460 158 L N 0.091 121.219 121.223 -0.158 0.000 2.046 158 L HA -0.073 4.267 4.340 0.000 0.000 0.208 158 L C 2.068 178.741 176.870 -0.328 0.000 1.077 158 L CA 1.483 56.153 54.840 -0.283 0.000 0.747 158 L CB -0.344 41.505 42.059 -0.350 0.000 0.896 158 L HN 0.179 nan 8.230 nan 0.000 0.432 159 L N -1.609 119.486 121.223 -0.215 0.000 2.109 159 L HA -0.183 4.157 4.340 0.000 0.000 0.207 159 L C 2.462 179.337 176.870 0.008 0.000 1.086 159 L CA 0.881 55.653 54.840 -0.113 0.000 0.760 159 L CB -0.549 41.472 42.059 -0.063 0.000 0.910 159 L HN 0.284 nan 8.230 nan 0.000 0.437 160 L N 0.368 121.598 121.223 0.012 0.000 2.046 160 L HA -0.210 4.130 4.340 0.000 0.000 0.208 160 L C 2.566 179.486 176.870 0.084 0.000 1.077 160 L CA 1.460 56.336 54.840 0.059 0.000 0.747 160 L CB -0.462 41.638 42.059 0.068 0.000 0.896 160 L HN 0.359 nan 8.230 nan 0.000 0.432 161 I N -3.887 116.721 120.570 0.063 0.000 2.676 161 I HA -0.184 3.986 4.170 0.000 0.000 0.259 161 I C 2.068 178.289 176.117 0.173 0.000 1.194 161 I CA 1.244 62.588 61.300 0.074 0.000 1.473 161 I CB -0.584 37.370 38.000 -0.076 0.000 1.096 161 I HN 0.167 nan 8.210 nan 0.000 0.443 162 H N 1.179 120.246 119.070 -0.006 0.000 2.535 162 H HA 0.101 4.657 4.556 0.000 0.000 0.273 162 H C 1.962 177.365 175.328 0.126 0.000 0.983 162 H CA 0.848 56.957 56.048 0.101 0.000 1.238 162 H CB -0.016 29.806 29.762 0.101 0.000 1.412 162 H HN 0.511 nan 8.280 nan 0.000 0.562 163 Q N -0.436 119.487 119.800 0.204 0.000 2.331 163 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 163 Q C 1.838 177.915 176.000 0.128 0.000 0.944 163 Q CA 0.814 56.708 55.803 0.151 0.000 0.892 163 Q CB 0.539 29.349 28.738 0.119 0.000 0.983 163 Q HN 0.296 nan 8.270 nan 0.000 0.482 164 V N 0.924 120.916 119.914 0.130 0.000 2.535 164 V HA -0.165 3.955 4.120 0.000 0.000 0.246 164 V C 2.033 178.201 176.094 0.124 0.000 1.045 164 V CA 0.890 63.256 62.300 0.110 0.000 1.058 164 V CB -0.304 31.580 31.823 0.102 0.000 0.689 164 V HN 0.376 nan 8.190 nan 0.000 0.461 165 L N 0.649 121.965 121.223 0.155 0.000 2.005 165 L HA 0.135 4.475 4.340 0.000 0.000 0.207 165 L C 1.210 178.162 176.870 0.137 0.000 1.072 165 L CA 2.311 57.247 54.840 0.160 0.000 0.744 165 L CB -0.584 41.580 42.059 0.175 0.000 0.895 165 L HN 0.373 nan 8.230 nan 0.000 0.433 166 A N -0.607 122.300 122.820 0.145 0.000 2.709 166 A HA 0.496 4.817 4.320 0.000 0.000 0.332 166 A C -1.742 175.918 177.584 0.127 0.000 1.241 166 A CA -1.138 50.980 52.037 0.134 0.000 0.782 166 A CB 0.599 19.693 19.000 0.157 0.000 1.109 166 A HN 0.150 nan 8.150 nan 0.000 0.472 167 P HA -0.239 nan 4.420 nan 0.000 0.222 167 P C 1.203 178.558 177.300 0.091 0.000 1.157 167 P CA 2.540 65.693 63.100 0.089 0.000 0.905 167 P CB 0.369 32.110 31.700 0.069 0.000 0.792 168 G N -1.949 106.906 108.800 0.092 0.000 4.222 168 G HA2 0.138 4.098 3.960 0.000 0.000 0.301 168 G HA3 0.138 4.098 3.960 0.000 0.000 0.301 168 G C 0.875 175.847 174.900 0.120 0.000 1.171 168 G CA 0.004 45.158 45.100 0.091 0.000 0.937 168 G HN 0.389 nan 8.290 nan 0.000 0.557 169 C N -1.320 118.075 119.300 0.157 0.000 2.472 169 C HA 0.269 4.729 4.460 0.000 0.000 0.278 169 C C 1.938 177.115 174.990 0.311 0.000 1.447 169 C CA -0.034 59.113 59.018 0.216 0.000 1.773 169 C CB -1.003 26.874 27.740 0.227 0.000 1.793 169 C HN 0.354 nan 8.230 nan 0.000 0.544 170 L N 0.539 121.918 121.223 0.260 0.000 2.693 170 L HA 0.159 4.499 4.340 0.000 0.000 0.235 170 L C 1.660 178.675 176.870 0.242 0.000 1.127 170 L CA 0.213 55.254 54.840 0.335 0.000 0.914 170 L CB -0.402 41.786 42.059 0.216 0.000 1.193 170 L HN 0.142 nan 8.230 nan 0.000 0.502 171 D N 1.013 121.490 120.400 0.129 0.000 2.149 171 D HA -0.180 4.461 4.640 0.000 0.000 0.198 171 D C 1.343 177.612 176.300 -0.051 0.000 0.990 171 D CA 1.373 55.397 54.000 0.040 0.000 0.839 171 D CB -0.123 40.689 40.800 0.020 0.000 0.948 171 D HN 0.237 nan 8.370 nan 0.000 0.460 172 N N -0.791 117.793 118.700 -0.195 0.000 2.449 172 N HA 0.043 4.783 4.740 0.000 0.000 0.191 172 N C -0.666 174.394 175.510 -0.749 0.000 1.161 172 N CA 0.112 52.870 53.050 -0.488 0.000 0.863 172 N CB 0.085 38.182 38.487 -0.650 0.000 0.980 172 N HN 0.075 nan 8.380 nan 0.000 0.458 173 F N -0.926 119.037 119.950 0.022 0.000 2.691 173 F HA 0.376 4.903 4.527 0.000 0.000 0.371 173 F C -1.785 174.028 175.800 0.021 0.000 1.159 173 F CA -2.268 55.744 58.000 0.020 0.000 1.174 173 F CB 2.020 41.038 39.000 0.030 0.000 1.419 173 F HN -0.146 nan 8.300 nan 0.000 0.514 174 P HA -0.178 nan 4.420 nan 0.000 0.214 174 P C 1.903 179.259 177.300 0.092 0.000 1.163 174 P CA 1.580 64.728 63.100 0.080 0.000 0.889 174 P CB 0.381 32.105 31.700 0.041 0.000 0.790 175 L N -1.591 119.689 121.223 0.095 0.000 2.012 175 L HA -0.180 4.160 4.340 0.000 0.000 0.210 175 L C 2.530 179.456 176.870 0.093 0.000 1.073 175 L CA 1.431 56.315 54.840 0.074 0.000 0.748 175 L CB -1.094 40.994 42.059 0.048 0.000 0.891 175 L HN -0.036 nan 8.230 nan 0.000 0.431 176 L N -0.996 120.288 121.223 0.102 0.000 2.141 176 L HA -0.156 4.184 4.340 0.000 0.000 0.209 176 L C 2.669 179.628 176.870 0.148 0.000 1.094 176 L CA 0.783 55.676 54.840 0.089 0.000 0.763 176 L CB -0.323 41.757 42.059 0.035 0.000 0.908 176 L HN 0.201 nan 8.230 nan 0.000 0.437 177 S N -0.214 115.570 115.700 0.139 0.000 2.371 177 S HA -0.091 4.379 4.470 0.000 0.000 0.224 177 S C 2.145 176.796 174.600 0.086 0.000 1.029 177 S CA 1.116 59.383 58.200 0.112 0.000 0.978 177 S CB -0.118 63.142 63.200 0.100 0.000 0.833 177 S HN 0.497 nan 8.310 nan 0.000 0.466 178 A N 0.243 123.112 122.820 0.081 0.000 1.929 178 A HA -0.013 4.308 4.320 0.000 0.000 0.216 178 A C 1.896 179.505 177.584 0.042 0.000 1.176 178 A CA 1.074 53.138 52.037 0.046 0.000 0.628 178 A CB -0.826 18.194 19.000 0.033 0.000 0.816 178 A HN 0.579 nan 8.150 nan 0.000 0.444 179 Y N 0.721 120.989 120.300 -0.053 0.000 2.181 179 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 179 Y C 2.202 178.056 175.900 -0.077 0.000 1.146 179 Y CA 2.110 60.158 58.100 -0.087 0.000 1.164 179 Y CB -0.220 38.190 38.460 -0.083 0.000 0.982 179 Y HN 0.069 nan 8.280 nan 0.000 0.515 180 V N 0.371 120.305 119.914 0.034 0.000 2.358 180 V HA -0.263 3.857 4.120 0.000 0.000 0.246 180 V C 2.660 178.703 176.094 -0.085 0.000 1.047 180 V CA 1.647 63.918 62.300 -0.048 0.000 1.035 180 V CB -1.494 30.361 31.823 0.053 0.000 0.658 180 V HN 0.561 nan 8.190 nan 0.000 0.452 181 A N -0.051 122.742 122.820 -0.045 0.000 1.930 181 A HA -0.224 4.096 4.320 0.000 0.000 0.217 181 A C 2.391 179.929 177.584 -0.078 0.000 1.175 181 A CA 1.974 53.987 52.037 -0.040 0.000 0.627 181 A CB -0.479 18.512 19.000 -0.015 0.000 0.815 181 A HN 0.482 nan 8.150 nan 0.000 0.443 182 R N -0.953 119.471 120.500 -0.127 0.000 2.061 182 R HA -0.052 4.288 4.340 0.000 0.000 0.230 182 R C 1.809 177.997 176.300 -0.186 0.000 1.140 182 R CA 1.452 57.455 56.100 -0.161 0.000 0.940 182 R CB -0.396 29.776 30.300 -0.213 0.000 0.839 182 R HN 0.377 nan 8.270 nan 0.000 0.429 183 L N 0.523 121.573 121.223 -0.289 0.000 2.191 183 L HA -0.079 4.262 4.340 0.000 0.000 0.212 183 L C 2.201 178.993 176.870 -0.130 0.000 1.103 183 L CA 1.463 56.153 54.840 -0.250 0.000 0.769 183 L CB -0.259 41.548 42.059 -0.421 0.000 0.908 183 L HN 0.130 nan 8.230 nan 0.000 0.438 184 S N -0.942 114.696 115.700 -0.103 0.000 2.461 184 S HA 0.030 4.500 4.470 0.000 0.000 0.228 184 S C 2.115 176.706 174.600 -0.015 0.000 1.005 184 S CA 0.726 58.905 58.200 -0.035 0.000 0.942 184 S CB -0.141 63.049 63.200 -0.018 0.000 0.776 184 S HN 0.467 nan 8.310 nan 0.000 0.514 185 A N 1.639 124.440 122.820 -0.032 0.000 2.066 185 A HA 0.053 4.373 4.320 0.000 0.000 0.218 185 A C 1.044 178.626 177.584 -0.004 0.000 1.157 185 A CA 0.303 52.331 52.037 -0.017 0.000 0.670 185 A CB -0.239 18.744 19.000 -0.029 0.000 0.804 185 A HN 0.380 nan 8.150 nan 0.000 0.453 186 R N 0.831 121.328 120.500 -0.006 0.000 2.480 186 R HA 0.061 4.401 4.340 0.000 0.000 0.303 186 R C -1.420 174.900 176.300 0.033 0.000 0.985 186 R CA -0.746 55.363 56.100 0.016 0.000 1.051 186 R CB 0.180 30.493 30.300 0.022 0.000 0.935 186 R HN 0.309 nan 8.270 nan 0.000 0.410 187 P HA -0.287 nan 4.420 nan 0.000 0.217 187 P C 0.399 177.735 177.300 0.060 0.000 1.158 187 P CA 1.546 64.671 63.100 0.043 0.000 0.887 187 P CB 0.204 31.926 31.700 0.036 0.000 0.792 188 K N -0.321 120.117 120.400 0.064 0.000 2.026 188 K HA -0.048 4.272 4.320 0.000 0.000 0.208 188 K C 2.463 179.129 176.600 0.109 0.000 1.048 188 K CA 1.066 57.401 56.287 0.080 0.000 0.929 188 K CB -0.990 31.551 32.500 0.069 0.000 0.713 188 K HN 0.307 nan 8.250 nan 0.000 0.439 189 I N 1.067 121.695 120.570 0.097 0.000 2.202 189 I HA -0.248 3.922 4.170 0.000 0.000 0.242 189 I C 2.649 178.854 176.117 0.147 0.000 1.091 189 I CA 1.067 62.440 61.300 0.122 0.000 1.368 189 I CB -0.271 37.778 38.000 0.082 0.000 1.058 189 I HN 0.182 nan 8.210 nan 0.000 0.410 190 K N 1.403 121.861 120.400 0.096 0.000 2.113 190 K HA -0.230 4.090 4.320 0.000 0.000 0.208 190 K C 2.163 178.819 176.600 0.093 0.000 1.047 190 K CA 1.667 58.002 56.287 0.080 0.000 0.928 190 K CB -0.112 32.419 32.500 0.053 0.000 0.716 190 K HN 0.322 nan 8.250 nan 0.000 0.446 191 A N 0.352 123.237 122.820 0.108 0.000 1.930 191 A HA -0.147 4.173 4.320 0.000 0.000 0.217 191 A C 1.945 179.613 177.584 0.140 0.000 1.175 191 A CA 1.188 53.289 52.037 0.107 0.000 0.627 191 A CB -0.664 18.398 19.000 0.105 0.000 0.815 191 A HN 0.507 nan 8.150 nan 0.000 0.443 192 F N 0.531 120.497 119.950 0.025 0.000 2.163 192 F HA -0.013 4.514 4.527 0.000 0.000 0.297 192 F C 1.798 177.575 175.800 -0.038 0.000 1.094 192 F CA 1.346 59.350 58.000 0.007 0.000 1.290 192 F CB -0.196 38.800 39.000 -0.007 0.000 1.017 192 F HN 0.109 nan 8.300 nan 0.000 0.483 193 L N -0.659 120.556 121.223 -0.012 0.000 2.362 193 L HA -0.135 4.205 4.340 0.000 0.000 0.219 193 L C 1.449 178.390 176.870 0.118 0.000 1.134 193 L CA 1.036 55.868 54.840 -0.013 0.000 0.807 193 L CB -0.636 41.473 42.059 0.083 0.000 0.927 193 L HN 0.062 nan 8.230 nan 0.000 0.447 194 S N -0.941 114.788 115.700 0.049 0.000 2.602 194 S HA 0.090 4.560 4.470 0.000 0.000 0.240 194 S C 0.625 175.233 174.600 0.012 0.000 0.992 194 S CA -0.378 57.847 58.200 0.041 0.000 0.971 194 S CB 0.252 63.475 63.200 0.038 0.000 0.855 194 S HN 0.409 nan 8.310 nan 0.000 0.481 195 S N 2.173 117.858 115.700 -0.025 0.000 2.554 195 S HA 0.373 4.843 4.470 0.000 0.000 0.278 195 S C -1.599 172.979 174.600 -0.037 0.000 1.242 195 S CA -1.233 56.942 58.200 -0.041 0.000 1.051 195 S CB 1.401 64.551 63.200 -0.084 0.000 0.986 195 S HN 0.011 nan 8.310 nan 0.000 0.502 196 P HA -0.228 nan 4.420 nan 0.000 0.215 196 P C 1.243 178.529 177.300 -0.023 0.000 1.153 196 P CA 1.645 64.731 63.100 -0.023 0.000 0.853 196 P CB -0.108 31.584 31.700 -0.013 0.000 0.788 197 E N -0.711 119.482 120.200 -0.011 0.000 2.265 197 E HA -0.253 4.097 4.350 0.000 0.000 0.196 197 E C 2.027 178.642 176.600 0.026 0.000 0.996 197 E CA 1.079 57.490 56.400 0.019 0.000 0.832 197 E CB -0.855 28.874 29.700 0.049 0.000 0.756 197 E HN 0.357 nan 8.360 nan 0.000 0.491 198 H N 0.729 119.691 119.070 -0.180 0.000 2.388 198 H HA 0.094 4.650 4.556 0.000 0.000 0.304 198 H C 1.923 177.178 175.328 -0.122 0.000 1.049 198 H CA 1.390 57.291 56.048 -0.246 0.000 1.371 198 H CB -0.135 29.259 29.762 -0.614 0.000 1.436 198 H HN 0.024 nan 8.280 nan 0.000 0.544 199 V N 1.508 121.263 119.914 -0.265 0.000 2.295 199 V HA -0.252 3.868 4.120 0.000 0.000 0.246 199 V C 1.767 177.761 176.094 -0.166 0.000 1.049 199 V CA 2.031 64.174 62.300 -0.260 0.000 1.024 199 V CB -0.520 31.231 31.823 -0.121 0.000 0.648 199 V HN 0.541 nan 8.190 nan 0.000 0.447 200 N N 0.143 118.786 118.700 -0.094 0.000 2.520 200 N HA -0.093 4.647 4.740 0.000 0.000 0.185 200 N C 1.105 176.589 175.510 -0.043 0.000 1.068 200 N CA 0.507 53.525 53.050 -0.054 0.000 0.911 200 N CB -0.361 38.110 38.487 -0.026 0.000 0.961 200 N HN 0.486 nan 8.380 nan 0.000 0.446 201 R N 2.045 122.512 120.500 -0.055 0.000 2.254 201 R HA 0.203 4.543 4.340 0.000 0.000 0.318 201 R C -2.450 173.831 176.300 -0.031 0.000 1.031 201 R CA -1.433 54.661 56.100 -0.011 0.000 0.905 201 R CB 0.968 31.297 30.300 0.048 0.000 1.050 201 R HN -0.037 nan 8.270 nan 0.000 0.456 202 P HA 0.023 nan 4.420 nan 0.000 0.274 202 P C 0.577 177.899 177.300 0.036 0.000 1.231 202 P CA -0.079 63.018 63.100 -0.005 0.000 0.790 202 P CB 0.984 32.677 31.700 -0.011 0.000 0.951 203 I N 1.228 121.820 120.570 0.037 0.000 2.113 203 I HA -0.225 3.945 4.170 0.000 0.000 0.238 203 I C 1.121 177.318 176.117 0.134 0.000 1.070 203 I CA 1.654 63.012 61.300 0.097 0.000 1.332 203 I CB -0.492 37.571 38.000 0.105 0.000 1.044 203 I HN 0.452 nan 8.210 nan 0.000 0.402 204 N N -0.524 118.219 118.700 0.071 0.000 2.525 204 N HA 0.384 5.124 4.740 0.000 0.000 0.288 204 N C 0.364 175.880 175.510 0.010 0.000 1.242 204 N CA -0.282 52.809 53.050 0.069 0.000 0.905 204 N CB 1.140 39.572 38.487 -0.093 0.000 1.258 204 N HN 0.054 nan 8.380 nan 0.000 0.551 205 G N -0.320 108.514 108.800 0.055 0.000 3.518 205 G HA2 0.014 3.974 3.960 0.000 0.000 0.273 205 G HA3 0.014 3.974 3.960 0.000 0.000 0.273 205 G C 0.094 174.950 174.900 -0.073 0.000 1.199 205 G CA -0.165 44.930 45.100 -0.008 0.000 0.899 205 G HN 0.711 nan 8.290 nan 0.000 0.533 206 N N -1.781 116.807 118.700 -0.187 0.000 2.193 206 N HA 0.144 4.884 4.740 0.000 0.000 0.236 206 N C 1.271 176.646 175.510 -0.225 0.000 1.347 206 N CA 0.287 53.209 53.050 -0.215 0.000 0.812 206 N CB -0.054 38.243 38.487 -0.316 0.000 1.297 206 N HN 0.346 nan 8.380 nan 0.000 0.499 207 G N 0.670 109.354 108.800 -0.194 0.000 2.245 207 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 207 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 207 G C -0.314 174.439 174.900 -0.246 0.000 0.985 207 G CA 0.656 45.652 45.100 -0.174 0.000 0.625 207 G HN 0.494 nan 8.290 nan 0.000 0.536 208 K N 1.163 121.328 120.400 -0.392 0.000 2.201 208 K HA 0.539 4.859 4.320 0.000 0.000 0.278 208 K C 0.589 176.896 176.600 -0.488 0.000 1.027 208 K CA -0.083 55.834 56.287 -0.616 0.000 0.909 208 K CB 0.872 32.763 32.500 -1.016 0.000 1.062 208 K HN 0.714 nan 8.250 nan 0.000 0.465 209 Q N 0.000 119.582 119.800 -0.363 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 209 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481