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_E 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 0.000 177.137 177.300 -0.272 0.000 1.155 1 P CA 0.000 62.779 63.100 -0.534 0.000 0.800 1 P CB 0.000 31.372 31.700 -0.546 0.000 0.726 2 P HA 0.272 nan 4.420 nan 0.000 0.274 2 P C -1.201 175.940 177.300 -0.265 0.000 1.237 2 P CA -0.100 62.838 63.100 -0.270 0.000 0.793 2 P CB 0.526 32.149 31.700 -0.127 0.000 0.977 3 Y N -0.434 119.843 120.300 -0.038 0.000 2.334 3 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 3 Y C 0.852 176.693 175.900 -0.098 0.000 1.130 3 Y CA -0.182 57.840 58.100 -0.130 0.000 1.163 3 Y CB 1.379 39.906 38.460 0.112 0.000 1.207 3 Y HN 0.231 nan 8.280 nan 0.000 0.471 4 T N 4.486 118.949 114.554 -0.152 0.000 3.032 4 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 4 T C -0.805 173.869 174.700 -0.043 0.000 1.078 4 T CA -0.598 61.483 62.100 -0.033 0.000 1.028 4 T CB 0.899 69.723 68.868 -0.073 0.000 1.091 4 T HN 0.355 nan 8.240 nan 0.000 0.457 5 I N 2.719 123.383 120.570 0.158 0.000 2.389 5 I HA 0.494 4.664 4.170 -0.000 0.000 0.288 5 I C -0.577 175.618 176.117 0.131 0.000 0.999 5 I CA -1.124 60.281 61.300 0.175 0.000 1.129 5 I CB 1.828 39.935 38.000 0.178 0.000 1.288 5 I HN 0.272 nan 8.210 nan 0.000 0.444 6 V N 7.370 127.333 119.914 0.081 0.000 2.347 6 V HA 0.475 4.595 4.120 -0.000 0.000 0.280 6 V C -0.845 175.292 176.094 0.071 0.000 1.021 6 V CA -0.536 61.796 62.300 0.053 0.000 0.847 6 V CB 1.077 32.908 31.823 0.013 0.000 0.990 6 V HN 0.585 nan 8.190 nan 0.000 0.444 7 Y N 4.475 124.679 120.300 -0.159 0.000 2.788 7 Y HA 0.618 5.168 4.550 -0.000 0.000 0.335 7 Y C -0.945 174.780 175.900 -0.291 0.000 1.287 7 Y CA -1.841 56.081 58.100 -0.296 0.000 1.068 7 Y CB 1.323 39.715 38.460 -0.114 0.000 1.340 7 Y HN 0.451 nan 8.280 nan 0.000 0.449 8 F N 3.849 123.344 119.950 -0.758 0.000 2.440 8 F HA 0.316 4.843 4.527 -0.000 0.000 0.323 8 F C -1.450 174.176 175.800 -0.289 0.000 1.192 8 F CA -1.833 55.832 58.000 -0.557 0.000 1.252 8 F CB 0.032 38.601 39.000 -0.718 0.000 1.214 8 F HN 0.214 nan 8.300 nan 0.000 0.578 9 P HA 0.045 nan 4.420 nan 0.000 0.261 9 P C -0.688 176.664 177.300 0.086 0.000 1.650 9 P CA 0.509 63.659 63.100 0.083 0.000 0.846 9 P CB -0.459 31.281 31.700 0.066 0.000 1.758 10 V N -3.643 116.337 119.914 0.110 0.000 3.141 10 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 10 V C 1.414 177.696 176.094 0.312 0.000 1.157 10 V CA -1.214 61.179 62.300 0.155 0.000 1.041 10 V CB 2.309 34.197 31.823 0.108 0.000 1.071 10 V HN -0.167 nan 8.190 nan 0.000 0.441 11 R N 1.347 122.010 120.500 0.272 0.000 2.065 11 R HA 0.258 4.597 4.340 -0.000 0.000 0.224 11 R C 1.809 178.317 176.300 0.347 0.000 1.161 11 R CA 1.488 57.765 56.100 0.295 0.000 0.923 11 R CB -1.028 29.410 30.300 0.230 0.000 0.822 11 R HN 1.402 nan 8.270 nan 0.000 0.437 12 G N 1.289 110.276 108.800 0.311 0.000 2.702 12 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.342 12 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.342 12 G C 0.363 175.362 174.900 0.164 0.000 1.258 12 G CA 0.951 46.241 45.100 0.316 0.000 0.990 12 G HN 0.436 nan 8.290 nan 0.000 0.548 13 R N -0.251 120.301 120.500 0.087 0.000 2.547 13 R HA 0.380 4.720 4.340 -0.000 0.000 0.258 13 R C 0.634 176.723 176.300 -0.351 0.000 1.115 13 R CA 0.443 56.470 56.100 -0.122 0.000 1.152 13 R CB -0.408 29.839 30.300 -0.089 0.000 1.221 13 R HN 0.387 nan 8.270 nan 0.000 0.539 14 C N -1.724 117.389 119.300 -0.312 0.000 4.027 14 C HA 0.140 4.600 4.460 -0.000 0.000 0.351 14 C C 1.746 176.643 174.990 -0.155 0.000 1.634 14 C CA -0.389 58.430 59.018 -0.332 0.000 1.897 14 C CB 0.644 28.103 27.740 -0.469 0.000 2.949 14 C HN 0.406 nan 8.230 nan 0.000 0.684 15 E N 2.210 122.396 120.200 -0.024 0.000 2.274 15 E HA 0.039 4.388 4.350 -0.000 0.000 0.194 15 E C 2.051 178.618 176.600 -0.055 0.000 0.996 15 E CA 1.269 57.710 56.400 0.069 0.000 0.840 15 E CB -0.028 29.788 29.700 0.193 0.000 0.772 15 E HN 0.611 nan 8.360 nan 0.000 0.491 16 A N 0.830 123.584 122.820 -0.110 0.000 1.872 16 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 16 A C 2.237 179.644 177.584 -0.296 0.000 1.187 16 A CA 1.826 53.780 52.037 -0.139 0.000 0.614 16 A CB -0.670 18.269 19.000 -0.102 0.000 0.826 16 A HN 0.462 nan 8.150 nan 0.000 0.442 17 M N -1.497 117.876 119.600 -0.378 0.000 2.296 17 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 17 M C 1.866 177.729 176.300 -0.729 0.000 1.064 17 M CA 1.686 56.651 55.300 -0.558 0.000 1.109 17 M CB -0.368 31.871 32.600 -0.601 0.000 1.396 17 M HN 0.208 nan 8.290 nan 0.000 0.430 18 R N 0.392 120.489 120.500 -0.672 0.000 2.148 18 R HA 0.144 4.484 4.340 -0.000 0.000 0.223 18 R C 2.152 177.813 176.300 -1.065 0.000 1.088 18 R CA 1.397 56.937 56.100 -0.934 0.000 0.985 18 R CB -0.215 29.851 30.300 -0.390 0.000 0.880 18 R HN 0.493 nan 8.270 nan 0.000 0.451 19 M N 0.203 119.316 119.600 -0.812 0.000 2.236 19 M HA -0.090 4.389 4.480 -0.000 0.000 0.266 19 M C 2.267 178.194 176.300 -0.621 0.000 1.070 19 M CA 1.203 56.080 55.300 -0.705 0.000 1.137 19 M CB -0.131 32.310 32.600 -0.266 0.000 1.378 19 M HN 0.203 nan 8.290 nan 0.000 0.426 20 L N 0.770 121.486 121.223 -0.845 0.000 1.994 20 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 20 L C 2.216 178.669 176.870 -0.695 0.000 1.071 20 L CA 1.488 55.619 54.840 -1.181 0.000 0.745 20 L CB -0.226 41.167 42.059 -1.111 0.000 0.892 20 L HN 0.264 nan 8.230 nan 0.000 0.431 21 L N -0.377 120.458 121.223 -0.646 0.000 2.083 21 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 21 L C 2.798 179.607 176.870 -0.103 0.000 1.083 21 L CA 1.127 55.726 54.840 -0.402 0.000 0.752 21 L CB -0.842 40.868 42.059 -0.581 0.000 0.899 21 L HN 0.369 nan 8.230 nan 0.000 0.433 22 A N -0.433 122.302 122.820 -0.143 0.000 1.969 22 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 22 A C 1.962 179.549 177.584 0.004 0.000 1.169 22 A CA 1.939 54.016 52.037 0.066 0.000 0.635 22 A CB -0.461 18.504 19.000 -0.059 0.000 0.810 22 A HN 0.375 nan 8.150 nan 0.000 0.445 23 D N -0.860 119.492 120.400 -0.080 0.000 2.234 23 D HA -0.058 4.581 4.640 -0.000 0.000 0.205 23 D C 1.344 177.651 176.300 0.012 0.000 0.962 23 D CA 0.725 54.730 54.000 0.008 0.000 0.855 23 D CB 0.017 40.883 40.800 0.109 0.000 0.951 23 D HN 0.271 nan 8.370 nan 0.000 0.500 24 Q N -0.416 119.362 119.800 -0.036 0.000 2.225 24 Q HA 0.262 4.602 4.340 -0.000 0.000 0.222 24 Q C 1.198 177.218 176.000 0.033 0.000 0.887 24 Q CA 0.388 56.184 55.803 -0.010 0.000 0.958 24 Q CB 0.373 29.078 28.738 -0.055 0.000 1.058 24 Q HN 0.339 nan 8.270 nan 0.000 0.459 25 G N 0.990 109.821 108.800 0.052 0.000 2.200 25 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 25 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 25 G C 0.319 175.283 174.900 0.106 0.000 0.993 25 G CA 0.393 45.536 45.100 0.072 0.000 0.701 25 G HN 0.286 nan 8.290 nan 0.000 0.524 26 Q N 0.196 120.087 119.800 0.151 0.000 2.317 26 Q HA 0.596 4.936 4.340 -0.000 0.000 0.229 26 Q C 0.533 176.736 176.000 0.339 0.000 0.984 26 Q CA 0.533 56.487 55.803 0.251 0.000 0.911 26 Q CB 1.552 30.478 28.738 0.313 0.000 1.217 26 Q HN 0.861 nan 8.270 nan 0.000 0.501 27 S N -0.452 115.460 115.700 0.353 0.000 2.536 27 S HA 0.789 5.259 4.470 -0.000 0.000 0.287 27 S C -1.220 173.627 174.600 0.411 0.000 1.101 27 S CA -0.947 57.393 58.200 0.232 0.000 0.950 27 S CB 1.035 64.247 63.200 0.020 0.000 1.056 27 S HN 0.646 nan 8.310 nan 0.000 0.481 28 W N 1.056 122.432 121.300 0.127 0.000 3.017 28 W HA 0.768 5.428 4.660 -0.000 0.000 0.341 28 W C -1.030 175.539 176.519 0.083 0.000 1.180 28 W CA -1.150 56.280 57.345 0.141 0.000 1.097 28 W CB 1.149 30.711 29.460 0.169 0.000 1.468 28 W HN 0.757 nan 8.180 nan 0.000 0.584 29 K N 1.824 122.370 120.400 0.243 0.000 2.265 29 K HA 0.266 4.586 4.320 -0.000 0.000 0.267 29 K C -1.032 175.697 176.600 0.214 0.000 0.994 29 K CA -0.495 55.855 56.287 0.104 0.000 0.860 29 K CB 1.442 33.980 32.500 0.064 0.000 1.099 29 K HN 0.564 nan 8.250 nan 0.000 0.448 30 E N 3.172 123.468 120.200 0.161 0.000 2.194 30 E HA 0.048 4.398 4.350 -0.000 0.000 0.284 30 E C -1.339 175.342 176.600 0.135 0.000 1.035 30 E CA -0.053 56.482 56.400 0.224 0.000 0.836 30 E CB 1.061 30.888 29.700 0.212 0.000 1.070 30 E HN 0.516 nan 8.360 nan 0.000 0.401 31 E N 4.028 124.306 120.200 0.130 0.000 2.207 31 E HA 0.268 4.618 4.350 -0.000 0.000 0.250 31 E C -1.168 175.477 176.600 0.074 0.000 0.890 31 E CA -0.718 55.731 56.400 0.082 0.000 0.749 31 E CB 0.861 30.597 29.700 0.060 0.000 1.193 31 E HN 0.295 nan 8.360 nan 0.000 0.423 32 V N 3.839 123.795 119.914 0.070 0.000 2.686 32 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 32 V C 0.038 176.153 176.094 0.035 0.000 1.055 32 V CA -0.450 61.885 62.300 0.057 0.000 1.050 32 V CB 1.450 33.314 31.823 0.070 0.000 0.984 32 V HN 0.429 nan 8.190 nan 0.000 0.482 33 V N 4.193 124.107 119.914 -0.000 0.000 2.380 33 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 33 V C 0.391 176.556 176.094 0.118 0.000 1.015 33 V CA -0.520 61.791 62.300 0.018 0.000 0.834 33 V CB 1.936 33.697 31.823 -0.103 0.000 1.009 33 V HN 1.085 nan 8.190 nan 0.000 0.428 34 T N 2.126 116.770 114.554 0.151 0.000 2.813 34 T HA 0.393 4.743 4.350 -0.000 0.000 0.297 34 T C 1.384 176.235 174.700 0.251 0.000 1.036 34 T CA -0.306 61.897 62.100 0.172 0.000 1.044 34 T CB 0.820 69.755 68.868 0.112 0.000 0.993 34 T HN 0.368 nan 8.240 nan 0.000 0.535 35 I N 0.482 121.151 120.570 0.166 0.000 2.361 35 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 35 I C 1.887 178.133 176.117 0.215 0.000 1.133 35 I CA 1.309 62.702 61.300 0.156 0.000 1.413 35 I CB -0.646 37.349 38.000 -0.009 0.000 1.073 35 I HN 0.653 nan 8.210 nan 0.000 0.424 36 D N 0.648 121.138 120.400 0.149 0.000 2.117 36 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 36 D C 2.178 178.569 176.300 0.151 0.000 0.982 36 D CA 1.551 55.624 54.000 0.121 0.000 0.828 36 D CB -0.201 40.648 40.800 0.082 0.000 0.967 36 D HN 0.222 nan 8.370 nan 0.000 0.464 37 T N -0.460 114.207 114.554 0.187 0.000 2.857 37 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 37 T C 1.526 176.398 174.700 0.287 0.000 1.048 37 T CA 0.439 62.656 62.100 0.194 0.000 1.139 37 T CB -0.508 68.470 68.868 0.183 0.000 0.874 37 T HN 0.382 nan 8.240 nan 0.000 0.455 38 W N 2.830 124.205 121.300 0.125 0.000 2.296 38 W HA -0.345 4.315 4.660 -0.000 0.000 0.296 38 W C 2.140 178.717 176.519 0.098 0.000 1.220 38 W CA 1.492 58.929 57.345 0.155 0.000 1.223 38 W CB -0.232 29.391 29.460 0.272 0.000 1.139 38 W HN 0.384 nan 8.180 nan 0.000 0.534 39 M N 0.306 119.931 119.600 0.042 0.000 2.086 39 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 39 M C 1.157 177.374 176.300 -0.139 0.000 1.067 39 M CA 2.006 57.237 55.300 -0.115 0.000 1.116 39 M CB -1.135 31.448 32.600 -0.029 0.000 1.348 39 M HN 0.107 nan 8.290 nan 0.000 0.407 40 Q N 0.207 119.981 119.800 -0.043 0.000 1.362 40 Q HA -0.249 4.090 4.340 -0.000 0.000 0.377 40 Q C 0.683 176.653 176.000 -0.050 0.000 0.972 40 Q CA 1.430 57.212 55.803 -0.035 0.000 0.658 40 Q CB -1.810 26.898 28.738 -0.051 0.000 4.537 40 Q HN 0.748 nan 8.270 nan 0.000 0.581 41 G N -1.351 107.417 108.800 -0.054 0.000 2.861 41 G HA2 0.396 4.356 3.960 -0.000 0.000 0.140 41 G HA3 0.396 4.356 3.960 -0.000 0.000 0.140 41 G C -1.000 173.869 174.900 -0.052 0.000 1.440 41 G CA -0.223 44.848 45.100 -0.047 0.000 0.907 41 G HN 0.241 nan 8.290 nan 0.000 0.686 42 L N 2.955 124.156 121.223 -0.037 0.000 2.287 42 L HA 0.626 4.966 4.340 -0.000 0.000 0.280 42 L C -0.765 176.086 176.870 -0.033 0.000 1.055 42 L CA -0.443 54.377 54.840 -0.034 0.000 0.863 42 L CB 0.762 42.808 42.059 -0.022 0.000 1.245 42 L HN 0.414 nan 8.230 nan 0.000 0.432 43 L N 0.481 121.675 121.223 -0.048 0.000 2.431 43 L HA 0.679 5.019 4.340 -0.000 0.000 0.266 43 L C -0.402 176.439 176.870 -0.047 0.000 0.978 43 L CA -0.607 54.208 54.840 -0.042 0.000 0.822 43 L CB 2.317 44.343 42.059 -0.054 0.000 1.310 43 L HN 0.427 nan 8.230 nan 0.000 0.409 44 K N 1.816 122.196 120.400 -0.033 0.000 3.164 44 K HA 0.249 4.569 4.320 -0.000 0.000 0.214 44 K C -1.232 175.344 176.600 -0.040 0.000 1.957 44 K CA 0.523 56.786 56.287 -0.039 0.000 1.446 44 K CB 0.115 32.595 32.500 -0.034 0.000 2.272 44 K HN 0.695 nan 8.250 nan 0.000 0.592 45 P HA 0.089 nan 4.420 nan 0.000 0.235 45 P C 0.131 177.433 177.300 0.004 0.000 1.177 45 P CA 0.558 63.645 63.100 -0.021 0.000 0.785 45 P CB 0.215 31.910 31.700 -0.010 0.000 0.885 49 Y N 1.460 121.585 120.300 -0.293 0.000 2.466 49 Y HA 0.573 5.123 4.550 -0.000 0.000 0.272 49 Y C 1.755 177.628 175.900 -0.045 0.000 1.169 49 Y CA 0.559 58.586 58.100 -0.121 0.000 1.285 49 Y CB 0.153 38.567 38.460 -0.077 0.000 1.078 49 Y HN 0.464 nan 8.280 nan 0.000 0.523 50 G N -0.189 108.649 108.800 0.064 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 0.170 175.296 174.900 0.376 0.000 0.979 50 G CA 0.149 45.342 45.100 0.155 0.000 0.650 50 G HN 0.398 nan 8.290 nan 0.000 0.529 51 Q N -1.242 118.749 119.800 0.319 0.000 2.873 51 Q HA 0.868 5.208 4.340 -0.000 0.000 0.297 51 Q C -0.080 176.054 176.000 0.223 0.000 1.064 51 Q CA -0.977 55.029 55.803 0.339 0.000 0.816 51 Q CB 1.770 30.661 28.738 0.255 0.000 1.481 51 Q HN 0.251 nan 8.270 nan 0.000 0.488 52 L N 0.764 122.049 121.223 0.104 0.000 2.257 52 L HA 0.632 4.972 4.340 -0.000 0.000 0.257 52 L C -2.220 174.765 176.870 0.192 0.000 1.033 52 L CA -2.036 52.853 54.840 0.081 0.000 0.835 52 L CB 1.826 43.716 42.059 -0.281 0.000 1.398 52 L HN 0.519 nan 8.230 nan 0.000 0.429 53 P HA 0.175 nan 4.420 nan 0.000 0.277 53 P C -1.633 175.713 177.300 0.076 0.000 1.271 53 P CA -0.489 62.640 63.100 0.048 0.000 0.795 53 P CB 1.247 32.807 31.700 -0.235 0.000 1.101 54 K N 0.629 121.039 120.400 0.017 0.000 2.426 54 K HA 0.438 4.757 4.320 -0.000 0.000 0.254 54 K C -1.745 174.827 176.600 -0.046 0.000 0.936 54 K CA -0.636 55.572 56.287 -0.132 0.000 0.801 54 K CB 0.970 33.389 32.500 -0.135 0.000 1.139 54 K HN 0.293 nan 8.250 nan 0.000 0.424 55 F N 2.521 122.313 119.950 -0.265 0.000 2.492 55 F HA 0.414 4.941 4.527 -0.000 0.000 0.327 55 F C -0.836 174.873 175.800 -0.152 0.000 1.079 55 F CA -0.510 57.386 58.000 -0.174 0.000 0.967 55 F CB 1.749 40.648 39.000 -0.169 0.000 1.169 55 F HN 0.524 nan 8.300 nan 0.000 0.472 56 E N 3.438 123.188 120.200 -0.752 0.000 2.244 56 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 56 E C -1.814 174.436 176.600 -0.583 0.000 0.884 56 E CA -0.691 55.411 56.400 -0.496 0.000 0.777 56 E CB 1.632 31.158 29.700 -0.289 0.000 1.197 56 E HN 0.364 nan 8.360 nan 0.000 0.416 57 D N 2.952 123.190 120.400 -0.269 0.000 2.461 57 D HA 0.325 4.965 4.640 -0.000 0.000 0.240 57 D C 0.829 177.109 176.300 -0.033 0.000 1.094 57 D CA 0.419 54.416 54.000 -0.005 0.000 0.868 57 D CB 0.934 41.963 40.800 0.382 0.000 1.062 57 D HN 0.665 nan 8.370 nan 0.000 0.530 58 G N 5.102 113.842 108.800 -0.099 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 0.226 175.083 174.900 -0.072 0.000 1.183 58 G CA 0.722 45.771 45.100 -0.084 0.000 0.979 58 G HN 0.638 nan 8.290 nan 0.000 0.545 59 D N 0.068 120.438 120.400 -0.050 0.000 3.058 59 D HA 0.535 5.175 4.640 -0.000 0.000 0.272 59 D C -0.014 176.258 176.300 -0.047 0.000 1.350 59 D CA -0.295 53.676 54.000 -0.048 0.000 0.863 59 D CB 0.884 41.662 40.800 -0.036 0.000 1.064 59 D HN 0.540 nan 8.370 nan 0.000 0.488 60 L N 0.306 121.492 121.223 -0.061 0.000 2.406 60 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 60 L C -0.996 175.807 176.870 -0.111 0.000 0.982 60 L CA -0.176 54.620 54.840 -0.074 0.000 0.843 60 L CB 2.031 44.049 42.059 -0.069 0.000 1.225 60 L HN -0.057 nan 8.230 nan 0.000 0.412 61 T N 6.136 120.621 114.554 -0.115 0.000 2.799 61 T HA 0.696 5.046 4.350 -0.000 0.000 0.286 61 T C -0.365 174.217 174.700 -0.197 0.000 0.973 61 T CA -0.205 61.792 62.100 -0.171 0.000 1.035 61 T CB 0.791 69.565 68.868 -0.156 0.000 0.932 61 T HN 0.465 nan 8.240 nan 0.000 0.469 62 L N 2.517 123.580 121.223 -0.267 0.000 2.350 62 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 62 L C -1.279 175.354 176.870 -0.396 0.000 1.015 62 L CA -1.106 53.605 54.840 -0.215 0.000 0.821 62 L CB 1.955 43.962 42.059 -0.086 0.000 1.370 62 L HN 0.610 nan 8.230 nan 0.000 0.416 63 Y N -0.622 119.702 120.300 0.039 0.000 2.693 63 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 63 Y C -0.712 175.236 175.900 0.081 0.000 1.092 63 Y CA -0.749 57.393 58.100 0.071 0.000 1.131 63 Y CB 1.272 39.787 38.460 0.091 0.000 1.318 63 Y HN 0.417 nan 8.280 nan 0.000 0.510 64 Q N 0.066 120.037 119.800 0.285 0.000 2.798 64 Q HA -0.144 4.196 4.340 -0.000 0.000 0.167 64 Q C 0.972 176.991 176.000 0.033 0.000 1.478 64 Q CA 0.639 56.532 55.803 0.150 0.000 0.498 64 Q CB -0.939 27.893 28.738 0.157 0.000 0.665 64 Q HN 0.995 nan 8.270 nan 0.000 0.319 65 S N 1.333 117.024 115.700 -0.015 0.000 2.374 65 S HA -0.215 4.254 4.470 -0.000 0.000 0.227 65 S C 1.171 175.705 174.600 -0.110 0.000 1.037 65 S CA 1.580 59.720 58.200 -0.101 0.000 1.024 65 S CB 0.034 63.168 63.200 -0.110 0.000 0.861 65 S HN 0.638 nan 8.310 nan 0.000 0.456 66 N N 2.202 120.869 118.700 -0.055 0.000 2.270 66 N HA 0.133 4.872 4.740 -0.000 0.000 0.181 66 N C 1.952 177.416 175.510 -0.077 0.000 1.016 66 N CA 1.181 54.203 53.050 -0.047 0.000 0.870 66 N CB -0.620 37.869 38.487 0.003 0.000 0.979 66 N HN 0.643 nan 8.380 nan 0.000 0.431 67 A N 1.144 123.935 122.820 -0.049 0.000 1.969 67 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 67 A C 2.235 179.764 177.584 -0.093 0.000 1.169 67 A CA 0.636 52.647 52.037 -0.042 0.000 0.635 67 A CB -0.406 18.604 19.000 0.017 0.000 0.810 67 A HN 0.156 nan 8.150 nan 0.000 0.445 68 I N -0.535 119.947 120.570 -0.147 0.000 2.286 68 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 68 I C 2.324 178.233 176.117 -0.346 0.000 1.104 68 I CA 0.802 61.944 61.300 -0.264 0.000 1.397 68 I CB -0.279 37.483 38.000 -0.397 0.000 1.072 68 I HN 0.272 nan 8.210 nan 0.000 0.417 69 L N 0.336 121.364 121.223 -0.325 0.000 2.017 69 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 69 L C 2.751 179.297 176.870 -0.540 0.000 1.073 69 L CA 1.510 56.136 54.840 -0.357 0.000 0.745 69 L CB -0.506 41.449 42.059 -0.173 0.000 0.894 69 L HN 0.179 nan 8.230 nan 0.000 0.432 70 R N -1.403 118.750 120.500 -0.578 0.000 2.148 70 R HA -0.190 4.150 4.340 -0.000 0.000 0.227 70 R C 2.239 178.371 176.300 -0.280 0.000 1.103 70 R CA 1.085 56.765 56.100 -0.700 0.000 0.983 70 R CB -0.385 29.694 30.300 -0.369 0.000 0.874 70 R HN 0.385 nan 8.270 nan 0.000 0.451 71 H N 1.022 119.934 119.070 -0.263 0.000 2.299 71 H HA -0.012 4.544 4.556 -0.000 0.000 0.302 71 H C 1.784 177.020 175.328 -0.153 0.000 1.078 71 H CA 1.532 57.492 56.048 -0.147 0.000 1.323 71 H CB -0.210 29.486 29.762 -0.109 0.000 1.381 71 H HN 0.036 nan 8.280 nan 0.000 0.498 72 L N -0.414 120.580 121.223 -0.382 0.000 2.265 72 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 72 L C 2.660 179.349 176.870 -0.302 0.000 1.117 72 L CA 0.955 55.544 54.840 -0.420 0.000 0.782 72 L CB -0.513 41.261 42.059 -0.475 0.000 0.914 72 L HN 0.488 nan 8.230 nan 0.000 0.441 73 G N -0.550 108.062 108.800 -0.312 0.000 2.448 73 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 73 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 73 G C 1.824 176.749 174.900 0.041 0.000 1.135 73 G CA 0.134 45.112 45.100 -0.203 0.000 0.784 73 G HN 0.266 nan 8.290 nan 0.000 0.543 74 R N 0.445 120.955 120.500 0.017 0.000 2.064 74 R HA 0.024 4.364 4.340 -0.000 0.000 0.221 74 R C 3.105 179.379 176.300 -0.042 0.000 1.136 74 R CA 1.241 57.365 56.100 0.041 0.000 0.980 74 R CB -0.238 30.070 30.300 0.014 0.000 0.876 74 R HN 0.452 nan 8.270 nan 0.000 0.437 75 S N 0.971 116.585 115.700 -0.143 0.000 2.383 75 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 75 S C 1.783 176.345 174.600 -0.063 0.000 1.026 75 S CA 0.898 59.027 58.200 -0.119 0.000 0.981 75 S CB -0.230 62.843 63.200 -0.211 0.000 0.818 75 S HN 0.208 nan 8.310 nan 0.000 0.472 76 L N 1.313 122.490 121.223 -0.078 0.000 2.611 76 L HA 0.350 4.690 4.340 -0.000 0.000 0.229 76 L C 1.399 178.259 176.870 -0.017 0.000 1.137 76 L CA 0.138 54.953 54.840 -0.042 0.000 0.901 76 L CB -0.756 41.258 42.059 -0.074 0.000 1.098 76 L HN 0.569 nan 8.230 nan 0.000 0.456 77 G N 1.479 110.280 108.800 0.001 0.000 2.314 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 77 G C 0.136 175.064 174.900 0.047 0.000 1.059 77 G CA 0.049 45.167 45.100 0.030 0.000 0.982 77 G HN 0.378 nan 8.290 nan 0.000 0.505 78 L N -0.790 120.478 121.223 0.075 0.000 3.168 78 L HA 0.382 4.722 4.340 -0.000 0.000 0.277 78 L C 0.392 177.383 176.870 0.202 0.000 1.308 78 L CA -0.558 54.337 54.840 0.093 0.000 0.976 78 L CB 0.397 42.504 42.059 0.080 0.000 1.383 78 L HN 0.230 nan 8.230 nan 0.000 0.572 79 Y N 0.798 121.161 120.300 0.104 0.000 2.696 79 Y HA 0.519 5.068 4.550 -0.000 0.000 0.255 79 Y C 0.952 176.907 175.900 0.092 0.000 1.103 79 Y CA -0.375 57.824 58.100 0.165 0.000 1.126 79 Y CB 0.704 39.221 38.460 0.095 0.000 1.197 79 Y HN 0.300 nan 8.280 nan 0.000 0.574 80 G N 1.446 110.376 108.800 0.215 0.000 2.796 80 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.571 80 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.571 80 G C 0.518 175.470 174.900 0.088 0.000 1.370 80 G CA -0.087 45.091 45.100 0.130 0.000 0.856 80 G HN 0.428 nan 8.290 nan 0.000 0.538 81 K N -0.490 119.945 120.400 0.057 0.000 2.355 81 K HA 0.324 4.644 4.320 -0.000 0.000 0.198 81 K C 0.632 177.248 176.600 0.026 0.000 1.039 81 K CA 0.765 57.074 56.287 0.036 0.000 1.075 81 K CB 0.340 32.857 32.500 0.028 0.000 0.870 81 K HN 1.020 nan 8.250 nan 0.000 0.540 82 N N -0.911 117.808 118.700 0.031 0.000 3.020 82 N HA 0.032 4.772 4.740 -0.000 0.000 0.248 82 N C -0.022 175.500 175.510 0.020 0.000 1.480 82 N CA -0.949 52.111 53.050 0.018 0.000 0.874 82 N CB 0.831 39.328 38.487 0.017 0.000 1.433 82 N HN -0.170 nan 8.380 nan 0.000 0.530 83 Q N -0.368 119.436 119.800 0.007 0.000 2.112 83 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 83 Q C 1.658 177.674 176.000 0.027 0.000 0.987 83 Q CA 1.718 57.524 55.803 0.006 0.000 0.858 83 Q CB -0.121 28.617 28.738 -0.001 0.000 0.905 83 Q HN 0.594 nan 8.270 nan 0.000 0.420 84 R N 0.966 121.483 120.500 0.028 0.000 2.083 84 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 84 R C 1.830 178.160 176.300 0.050 0.000 1.137 84 R CA 1.716 57.837 56.100 0.034 0.000 0.951 84 R CB 0.023 30.338 30.300 0.026 0.000 0.851 84 R HN 0.288 nan 8.270 nan 0.000 0.434 85 E N -0.436 119.797 120.200 0.056 0.000 2.204 85 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 85 E C 1.829 178.506 176.600 0.127 0.000 0.989 85 E CA 0.876 57.320 56.400 0.073 0.000 0.824 85 E CB 0.013 29.754 29.700 0.068 0.000 0.756 85 E HN 0.486 nan 8.360 nan 0.000 0.477 86 A N 1.493 124.403 122.820 0.149 0.000 1.897 86 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 86 A C 2.376 180.113 177.584 0.255 0.000 1.181 86 A CA 1.359 53.553 52.037 0.262 0.000 0.620 86 A CB -0.381 18.663 19.000 0.074 0.000 0.821 86 A HN 0.268 nan 8.150 nan 0.000 0.443 87 A N -0.600 122.301 122.820 0.136 0.000 1.898 87 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 87 A C 2.084 179.727 177.584 0.099 0.000 1.181 87 A CA 1.503 53.606 52.037 0.110 0.000 0.620 87 A CB -0.517 18.522 19.000 0.065 0.000 0.819 87 A HN 0.625 nan 8.150 nan 0.000 0.442 88 Q N -1.177 118.669 119.800 0.077 0.000 2.224 88 Q HA 0.004 4.344 4.340 -0.000 0.000 0.203 88 Q C 1.991 178.008 176.000 0.028 0.000 0.970 88 Q CA 1.207 57.038 55.803 0.046 0.000 0.865 88 Q CB -0.183 28.574 28.738 0.032 0.000 0.922 88 Q HN 0.696 nan 8.270 nan 0.000 0.445 89 M N 0.094 119.721 119.600 0.045 0.000 2.349 89 M HA -0.121 4.359 4.480 -0.000 0.000 0.266 89 M C 0.899 177.177 176.300 -0.038 0.000 1.076 89 M CA 0.901 56.159 55.300 -0.070 0.000 1.126 89 M CB 0.244 32.786 32.600 -0.097 0.000 1.392 89 M HN 0.068 nan 8.290 nan 0.000 0.440 90 D N 0.116 120.595 120.400 0.133 0.000 2.137 90 D HA -0.125 4.515 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 1.063 55.166 54.000 0.171 0.000 0.837 90 D CB -0.197 40.731 40.800 0.213 0.000 0.981 90 D HN 0.328 nan 8.370 nan 0.000 0.475 91 M N 0.465 120.106 119.600 0.068 0.000 2.159 91 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 91 M C 1.678 178.007 176.300 0.049 0.000 1.063 91 M CA 1.192 56.522 55.300 0.050 0.000 1.110 91 M CB 0.197 32.820 32.600 0.037 0.000 1.374 91 M HN -0.151 nan 8.290 nan 0.000 0.411 92 V N 0.620 120.551 119.914 0.029 0.000 2.346 92 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 92 V C 1.973 178.086 176.094 0.031 0.000 1.037 92 V CA 2.102 64.432 62.300 0.049 0.000 1.029 92 V CB -1.086 30.721 31.823 -0.028 0.000 0.663 92 V HN 0.565 nan 8.190 nan 0.000 0.454 93 N N 0.460 119.136 118.700 -0.041 0.000 2.166 93 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 93 N C 1.417 176.951 175.510 0.040 0.000 1.019 93 N CA 1.528 54.559 53.050 -0.031 0.000 0.856 93 N CB -0.147 38.350 38.487 0.017 0.000 0.993 93 N HN 0.416 nan 8.380 nan 0.000 0.426 94 D N -1.082 119.357 120.400 0.065 0.000 2.144 94 D HA -0.017 4.622 4.640 -0.000 0.000 0.200 94 D C 1.837 178.185 176.300 0.081 0.000 0.978 94 D CA 1.188 55.229 54.000 0.068 0.000 0.833 94 D CB -0.717 40.120 40.800 0.063 0.000 0.961 94 D HN 0.431 nan 8.370 nan 0.000 0.470 95 G N 0.226 109.095 108.800 0.115 0.000 2.408 95 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 95 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 95 G C 1.777 176.839 174.900 0.270 0.000 1.150 95 G CA 0.514 45.714 45.100 0.165 0.000 0.776 95 G HN 0.226 nan 8.290 nan 0.000 0.542 96 V N 0.757 120.798 119.914 0.212 0.000 2.358 96 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 96 V C 2.653 178.777 176.094 0.049 0.000 1.047 96 V CA 2.186 64.524 62.300 0.064 0.000 1.035 96 V CB -0.141 31.604 31.823 -0.131 0.000 0.658 96 V HN 0.455 nan 8.190 nan 0.000 0.452 97 E N 0.689 120.920 120.200 0.052 0.000 2.077 97 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 97 E C 1.769 178.408 176.600 0.065 0.000 0.989 97 E CA 1.571 58.001 56.400 0.050 0.000 0.800 97 E CB -0.370 29.357 29.700 0.045 0.000 0.746 97 E HN 0.563 nan 8.360 nan 0.000 0.452 98 D N -0.285 120.156 120.400 0.068 0.000 2.123 98 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 98 D C 1.815 178.149 176.300 0.057 0.000 0.992 98 D CA 0.961 54.995 54.000 0.056 0.000 0.833 98 D CB -0.292 40.535 40.800 0.043 0.000 0.954 98 D HN 0.225 nan 8.370 nan 0.000 0.455 99 L N 0.629 121.894 121.223 0.071 0.000 2.156 99 L HA 0.003 4.342 4.340 -0.000 0.000 0.208 99 L C 2.122 179.110 176.870 0.197 0.000 1.095 99 L CA 1.383 56.275 54.840 0.087 0.000 0.770 99 L CB -0.315 41.808 42.059 0.107 0.000 0.914 99 L HN -0.140 nan 8.230 nan 0.000 0.439 100 R N -0.911 119.677 120.500 0.146 0.000 2.115 100 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 100 R C 2.094 178.531 176.300 0.229 0.000 1.100 100 R CA 1.105 57.315 56.100 0.183 0.000 0.980 100 R CB -0.499 29.854 30.300 0.088 0.000 0.875 100 R HN 0.494 nan 8.270 nan 0.000 0.445 101 G N 0.859 109.755 108.800 0.160 0.000 2.402 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 101 G C 1.167 176.166 174.900 0.164 0.000 1.162 101 G CA 0.549 45.731 45.100 0.137 0.000 0.777 101 G HN 0.295 nan 8.290 nan 0.000 0.539 102 K N -0.714 119.802 120.400 0.192 0.000 2.057 102 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 102 K C 2.178 178.935 176.600 0.263 0.000 1.049 102 K CA 1.183 57.611 56.287 0.234 0.000 0.931 102 K CB -0.353 32.301 32.500 0.257 0.000 0.714 102 K HN 0.410 nan 8.250 nan 0.000 0.440 103 Y N 1.499 121.915 120.300 0.195 0.000 2.181 103 Y HA -0.255 4.294 4.550 -0.000 0.000 0.288 103 Y C 1.941 177.858 175.900 0.028 0.000 1.146 103 Y CA 1.190 59.307 58.100 0.029 0.000 1.164 103 Y CB -0.176 38.412 38.460 0.214 0.000 0.982 103 Y HN -0.245 nan 8.280 nan 0.000 0.515 104 V N -0.388 119.672 119.914 0.243 0.000 2.407 104 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 104 V C 2.247 178.442 176.094 0.167 0.000 1.055 104 V CA 2.362 64.801 62.300 0.230 0.000 1.049 104 V CB -1.091 30.863 31.823 0.219 0.000 0.662 104 V HN 0.487 nan 8.190 nan 0.000 0.455 105 T N 0.434 115.045 114.554 0.095 0.000 2.746 105 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 105 T C 1.866 176.578 174.700 0.021 0.000 1.039 105 T CA 1.806 63.949 62.100 0.072 0.000 1.142 105 T CB -0.289 68.622 68.868 0.072 0.000 0.866 105 T HN 0.319 nan 8.240 nan 0.000 0.444 106 L N 1.287 122.457 121.223 -0.088 0.000 1.976 106 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 106 L C 2.131 178.917 176.870 -0.140 0.000 1.071 106 L CA 1.630 56.367 54.840 -0.172 0.000 0.746 106 L CB -0.692 41.090 42.059 -0.461 0.000 0.890 106 L HN 0.138 nan 8.230 nan 0.000 0.432 107 I N -0.896 119.493 120.570 -0.302 0.000 2.208 107 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 107 I C 2.347 178.215 176.117 -0.414 0.000 1.097 107 I CA 1.837 62.872 61.300 -0.441 0.000 1.363 107 I CB -1.350 36.232 38.000 -0.697 0.000 1.051 107 I HN 0.349 nan 8.210 nan 0.000 0.413 108 Y N 0.452 120.671 120.300 -0.135 0.000 2.509 108 Y HA -0.026 4.524 4.550 -0.000 0.000 0.270 108 Y C 2.402 178.275 175.900 -0.045 0.000 1.103 108 Y CA 1.074 59.123 58.100 -0.085 0.000 1.278 108 Y CB -0.162 38.259 38.460 -0.065 0.000 1.087 108 Y HN 0.251 nan 8.280 nan 0.000 0.542 109 T N -4.645 109.969 114.554 0.100 0.000 2.975 109 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 109 T C 0.419 175.143 174.700 0.039 0.000 0.984 109 T CA 0.158 62.297 62.100 0.065 0.000 0.911 109 T CB 0.010 68.915 68.868 0.063 0.000 1.127 109 T HN 0.063 nan 8.240 nan 0.000 0.514 110 N N 0.093 118.812 118.700 0.031 0.000 2.609 110 N HA 0.202 4.942 4.740 -0.000 0.000 0.251 110 N C -0.395 175.121 175.510 0.010 0.000 1.526 110 N CA -0.467 52.594 53.050 0.019 0.000 0.931 110 N CB -0.125 38.369 38.487 0.013 0.000 1.460 110 N HN 0.178 nan 8.380 nan 0.000 0.526 111 Y N 0.917 121.150 120.300 -0.112 0.000 2.163 111 Y HA 0.005 4.555 4.550 -0.000 0.000 0.288 111 Y C 1.671 177.514 175.900 -0.095 0.000 1.136 111 Y CA 1.930 59.944 58.100 -0.143 0.000 1.147 111 Y CB 0.303 38.656 38.460 -0.177 0.000 0.987 111 Y HN 0.234 nan 8.280 nan 0.000 0.509 112 E N 0.080 120.226 120.200 -0.090 0.000 2.031 112 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 112 E C 2.003 178.514 176.600 -0.150 0.000 0.994 112 E CA 1.831 58.147 56.400 -0.140 0.000 0.800 112 E CB -0.413 29.269 29.700 -0.030 0.000 0.752 112 E HN 0.490 nan 8.360 nan 0.000 0.447 113 N N -0.936 117.711 118.700 -0.088 0.000 2.368 113 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 113 N C 1.612 177.084 175.510 -0.062 0.000 1.021 113 N CA 1.093 54.104 53.050 -0.064 0.000 0.888 113 N CB -0.005 38.465 38.487 -0.030 0.000 0.995 113 N HN 0.152 nan 8.380 nan 0.000 0.437 114 G N 0.250 109.010 108.800 -0.067 0.000 2.511 114 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 114 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 114 G C 1.398 176.274 174.900 -0.040 0.000 1.133 114 G CA 0.290 45.371 45.100 -0.031 0.000 0.792 114 G HN 0.306 nan 8.290 nan 0.000 0.539 115 K N 0.734 121.035 120.400 -0.164 0.000 2.034 115 K HA -0.262 4.058 4.320 -0.000 0.000 0.214 115 K C 2.277 178.860 176.600 -0.028 0.000 1.051 115 K CA 1.886 58.065 56.287 -0.181 0.000 0.931 115 K CB -0.243 31.996 32.500 -0.434 0.000 0.715 115 K HN 0.301 nan 8.250 nan 0.000 0.446 116 N N 0.710 119.385 118.700 -0.043 0.000 2.104 116 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 116 N C 1.024 176.559 175.510 0.041 0.000 1.024 116 N CA 2.151 55.200 53.050 -0.001 0.000 0.853 116 N CB -0.179 38.298 38.487 -0.017 0.000 1.008 116 N HN 0.249 nan 8.380 nan 0.000 0.424 117 D N -1.525 118.906 120.400 0.052 0.000 2.178 117 D HA -0.109 4.530 4.640 -0.000 0.000 0.202 117 D C 1.400 177.769 176.300 0.115 0.000 0.974 117 D CA 0.680 54.722 54.000 0.069 0.000 0.841 117 D CB -0.223 40.615 40.800 0.063 0.000 0.953 117 D HN 0.388 nan 8.370 nan 0.000 0.478 118 Y N 1.050 121.362 120.300 0.021 0.000 2.109 118 Y HA -0.194 4.356 4.550 -0.000 0.000 0.285 118 Y C 2.110 178.055 175.900 0.074 0.000 1.131 118 Y CA 1.148 59.280 58.100 0.053 0.000 1.121 118 Y CB -0.332 38.141 38.460 0.023 0.000 0.987 118 Y HN -0.189 nan 8.280 nan 0.000 0.495 119 V N 0.950 121.001 119.914 0.228 0.000 2.568 119 V HA -0.305 3.814 4.120 -0.000 0.000 0.253 119 V C 2.276 178.409 176.094 0.065 0.000 1.072 119 V CA 2.273 64.659 62.300 0.144 0.000 1.084 119 V CB -0.693 31.210 31.823 0.134 0.000 0.676 119 V HN 0.343 nan 8.190 nan 0.000 0.469 120 K N 0.198 120.627 120.400 0.048 0.000 2.167 120 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 120 K C 1.957 178.559 176.600 0.004 0.000 1.052 120 K CA 1.149 57.452 56.287 0.027 0.000 0.956 120 K CB -0.114 32.400 32.500 0.023 0.000 0.735 120 K HN 0.456 nan 8.250 nan 0.000 0.451 121 A N 0.505 123.315 122.820 -0.018 0.000 2.195 121 A HA 0.050 4.370 4.320 -0.000 0.000 0.210 121 A C 1.683 179.233 177.584 -0.057 0.000 1.165 121 A CA 0.009 52.014 52.037 -0.053 0.000 0.806 121 A CB -0.161 18.828 19.000 -0.018 0.000 0.847 121 A HN 0.292 nan 8.150 nan 0.000 0.482 122 L N 1.322 122.519 121.223 -0.043 0.000 2.013 122 L HA -0.083 4.256 4.340 -0.000 0.000 0.212 122 L C -0.554 176.366 176.870 0.082 0.000 1.073 122 L CA 2.778 57.627 54.840 0.015 0.000 0.753 122 L CB -1.004 41.069 42.059 0.022 0.000 0.890 122 L HN 0.238 nan 8.230 nan 0.000 0.432 123 P HA -0.115 nan 4.420 nan 0.000 0.221 123 P C 1.509 178.894 177.300 0.142 0.000 1.145 123 P CA 1.819 65.070 63.100 0.252 0.000 0.795 123 P CB -0.321 31.534 31.700 0.259 0.000 0.775 124 G N -0.934 107.843 108.800 -0.039 0.000 2.464 124 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.217 124 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.217 124 G C 1.162 175.913 174.900 -0.248 0.000 1.138 124 G CA 0.451 45.453 45.100 -0.164 0.000 0.793 124 G HN 0.361 nan 8.290 nan 0.000 0.539 125 H N -0.461 118.557 119.070 -0.086 0.000 2.465 125 H HA 0.268 4.824 4.556 -0.000 0.000 0.289 125 H C 2.364 177.564 175.328 -0.212 0.000 1.022 125 H CA 0.283 56.251 56.048 -0.133 0.000 1.340 125 H CB 0.211 29.927 29.762 -0.076 0.000 1.437 125 H HN 0.195 nan 8.280 nan 0.000 0.539 126 L N 0.475 121.644 121.223 -0.091 0.000 2.418 126 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 126 L C 2.316 178.917 176.870 -0.448 0.000 1.125 126 L CA 0.582 55.282 54.840 -0.234 0.000 0.835 126 L CB -0.122 41.672 42.059 -0.443 0.000 0.953 126 L HN 0.201 nan 8.230 nan 0.000 0.454 127 K N 0.932 121.130 120.400 -0.336 0.000 2.063 127 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 127 K C -0.494 175.996 176.600 -0.184 0.000 1.048 127 K CA 1.500 57.699 56.287 -0.147 0.000 0.928 127 K CB -0.639 31.882 32.500 0.035 0.000 0.713 127 K HN 0.158 nan 8.250 nan 0.000 0.442 128 P HA -0.140 nan 4.420 nan 0.000 0.216 128 P C 0.741 177.847 177.300 -0.323 0.000 1.150 128 P CA 1.232 64.117 63.100 -0.359 0.000 0.837 128 P CB -0.015 31.366 31.700 -0.531 0.000 0.786 129 F N -0.291 119.563 119.950 -0.160 0.000 2.234 129 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 129 F C 2.395 178.078 175.800 -0.195 0.000 1.087 129 F CA 1.019 58.898 58.000 -0.200 0.000 1.340 129 F CB -1.343 37.504 39.000 -0.255 0.000 1.031 129 F HN -0.031 nan 8.300 nan 0.000 0.500 130 E N 0.272 120.460 120.200 -0.021 0.000 2.072 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 130 E C 2.062 178.668 176.600 0.011 0.000 0.985 130 E CA 1.974 58.379 56.400 0.009 0.000 0.801 130 E CB -0.477 29.290 29.700 0.112 0.000 0.750 130 E HN 0.233 nan 8.360 nan 0.000 0.452 131 T N 0.944 115.492 114.554 -0.010 0.000 2.746 131 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 131 T C 1.811 176.499 174.700 -0.020 0.000 1.039 131 T CA 1.228 63.320 62.100 -0.014 0.000 1.142 131 T CB -0.247 68.600 68.868 -0.034 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.330 121.537 121.223 -0.027 0.000 2.046 132 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 132 L C 2.496 179.350 176.870 -0.027 0.000 1.077 132 L CA 1.146 55.974 54.840 -0.020 0.000 0.747 132 L CB -0.556 41.501 42.059 -0.003 0.000 0.896 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 L N -0.531 120.666 121.223 -0.044 0.000 2.017 133 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 133 L C 2.904 179.762 176.870 -0.020 0.000 1.073 133 L CA 1.676 56.485 54.840 -0.051 0.000 0.745 133 L CB -0.618 41.391 42.059 -0.082 0.000 0.894 133 L HN 0.411 nan 8.230 nan 0.000 0.432 134 S N -0.729 114.966 115.700 -0.009 0.000 2.382 134 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 134 S C 1.801 176.399 174.600 -0.003 0.000 1.027 134 S CA 1.071 59.270 58.200 -0.001 0.000 0.991 134 S CB -0.462 62.742 63.200 0.006 0.000 0.823 134 S HN 0.493 nan 8.310 nan 0.000 0.469 135 Q N 1.021 120.818 119.800 -0.005 0.000 2.369 135 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 135 Q C 0.211 176.211 176.000 0.001 0.000 0.963 135 Q CA 0.569 56.371 55.803 -0.003 0.000 0.894 135 Q CB -0.181 28.554 28.738 -0.005 0.000 0.965 135 Q HN 0.532 nan 8.270 nan 0.000 0.475 136 N N 0.698 119.398 118.700 0.000 0.000 2.706 136 N HA 0.057 4.797 4.740 -0.000 0.000 0.240 136 N C -1.170 174.344 175.510 0.006 0.000 1.039 136 N CA -0.030 53.025 53.050 0.008 0.000 0.888 136 N CB 0.276 38.772 38.487 0.014 0.000 1.128 136 N HN 0.026 nan 8.380 nan 0.000 0.512 137 Q N 1.725 121.528 119.800 0.006 0.000 2.475 137 Q HA -0.189 4.151 4.340 -0.000 0.000 0.280 137 Q C 0.612 176.609 176.000 -0.005 0.000 1.234 137 Q CA 0.830 56.634 55.803 0.002 0.000 0.873 137 Q CB -1.800 26.941 28.738 0.004 0.000 1.256 137 Q HN 0.928 nan 8.270 nan 0.000 0.475 138 G N -1.303 107.495 108.800 -0.003 0.000 2.249 138 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.273 138 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.273 138 G C 0.732 175.628 174.900 -0.006 0.000 1.036 138 G CA 0.739 45.837 45.100 -0.004 0.000 0.824 138 G HN 1.622 nan 8.290 nan 0.000 0.504 139 G N -0.700 108.095 108.800 -0.009 0.000 2.198 139 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 139 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 139 G C 0.995 175.884 174.900 -0.019 0.000 1.025 139 G CA 1.442 46.536 45.100 -0.010 0.000 0.769 139 G HN 1.177 nan 8.290 nan 0.000 0.507 140 K N -0.648 119.730 120.400 -0.038 0.000 2.137 140 K HA 0.463 4.783 4.320 -0.000 0.000 0.202 140 K C 2.364 178.875 176.600 -0.149 0.000 1.052 140 K CA 1.388 57.633 56.287 -0.070 0.000 0.961 140 K CB -0.081 32.390 32.500 -0.048 0.000 0.741 140 K HN 0.587 nan 8.250 nan 0.000 0.452 141 A N 0.361 123.092 122.820 -0.147 0.000 3.513 141 A HA 0.412 4.732 4.320 -0.000 0.000 0.195 141 A C 0.076 177.326 177.584 -0.558 0.000 2.063 141 A CA -0.020 51.838 52.037 -0.298 0.000 1.375 141 A CB -0.249 18.735 19.000 -0.028 0.000 1.204 141 A HN 0.146 nan 8.150 nan 0.000 0.385 142 F N -2.989 116.991 119.950 0.050 0.000 2.679 142 F HA 0.499 5.026 4.527 -0.000 0.000 0.341 142 F C 0.971 176.797 175.800 0.043 0.000 1.095 142 F CA -0.572 57.486 58.000 0.096 0.000 1.004 142 F CB 1.000 40.005 39.000 0.009 0.000 1.388 142 F HN 0.276 nan 8.300 nan 0.000 0.505 143 I N 0.599 121.302 120.570 0.221 0.000 2.264 143 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 143 I C 0.028 176.150 176.117 0.009 0.000 1.111 143 I CA 1.567 62.860 61.300 -0.012 0.000 1.382 143 I CB -0.016 37.912 38.000 -0.121 0.000 1.060 143 I HN 0.107 nan 8.210 nan 0.000 0.418 144 V N 0.554 120.492 119.914 0.041 0.000 2.612 144 V HA 0.702 4.822 4.120 -0.000 0.000 0.301 144 V C 0.183 176.308 176.094 0.052 0.000 1.059 144 V CA -0.262 62.051 62.300 0.023 0.000 0.886 144 V CB 0.617 32.428 31.823 -0.021 0.000 1.007 144 V HN 0.632 nan 8.190 nan 0.000 0.426 145 G N 4.902 113.740 108.800 0.064 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 -0.105 174.873 174.900 0.130 0.000 1.321 145 G CA 0.594 45.738 45.100 0.072 0.000 0.893 145 G HN 0.706 nan 8.290 nan 0.000 0.569 146 D N 0.396 120.869 120.400 0.122 0.000 2.455 146 D HA 0.241 4.881 4.640 -0.000 0.000 0.228 146 D C 1.223 177.667 176.300 0.241 0.000 1.070 146 D CA 0.651 54.761 54.000 0.184 0.000 0.881 146 D CB 0.370 41.234 40.800 0.106 0.000 1.087 146 D HN 0.522 nan 8.370 nan 0.000 0.498 147 Q N 0.518 120.326 119.800 0.013 0.000 2.215 147 Q HA 0.424 4.764 4.340 -0.000 0.000 0.256 147 Q C -0.524 175.029 176.000 -0.746 0.000 0.972 147 Q CA -0.862 54.789 55.803 -0.253 0.000 0.889 147 Q CB 2.698 31.353 28.738 -0.138 0.000 1.281 147 Q HN 0.165 nan 8.270 nan 0.000 0.456 148 I N 1.563 121.418 120.570 -1.192 0.000 2.588 148 I HA 0.034 4.204 4.170 -0.000 0.000 0.283 148 I C -0.165 175.665 176.117 -0.478 0.000 1.119 148 I CA 0.459 61.026 61.300 -1.221 0.000 1.419 148 I CB 0.480 37.861 38.000 -1.031 0.000 1.394 148 I HN 0.751 nan 8.210 nan 0.000 0.562 149 S N 5.483 120.962 115.700 -0.369 0.000 2.745 149 S HA 0.370 4.840 4.470 -0.000 0.000 0.306 149 S C 0.575 175.153 174.600 -0.037 0.000 1.137 149 S CA -0.680 57.428 58.200 -0.154 0.000 0.900 149 S CB 1.114 64.173 63.200 -0.235 0.000 1.176 149 S HN 0.649 nan 8.310 nan 0.000 0.520 150 F N 0.061 119.979 119.950 -0.053 0.000 2.269 150 F HA 0.245 4.772 4.527 -0.000 0.000 0.301 150 F C 2.213 177.998 175.800 -0.025 0.000 1.082 150 F CA 0.667 58.665 58.000 -0.002 0.000 1.360 150 F CB -1.167 37.702 39.000 -0.219 0.000 1.041 150 F HN 0.617 nan 8.300 nan 0.000 0.512 151 A N 0.809 123.016 122.820 -1.021 0.000 1.972 151 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 151 A C 2.032 179.415 177.584 -0.336 0.000 1.169 151 A CA 1.802 53.402 52.037 -0.728 0.000 0.635 151 A CB -0.985 17.552 19.000 -0.772 0.000 0.810 151 A HN 0.512 nan 8.150 nan 0.000 0.446 152 D N -1.269 118.963 120.400 -0.281 0.000 2.117 152 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 152 D C 1.630 177.808 176.300 -0.203 0.000 0.982 152 D CA 1.438 55.333 54.000 -0.174 0.000 0.828 152 D CB -0.224 40.435 40.800 -0.235 0.000 0.967 152 D HN 0.632 nan 8.370 nan 0.000 0.464 153 Y N 1.331 121.558 120.300 -0.121 0.000 2.242 153 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 153 Y C 2.246 178.072 175.900 -0.124 0.000 1.137 153 Y CA 0.812 58.839 58.100 -0.123 0.000 1.181 153 Y CB -0.573 37.796 38.460 -0.151 0.000 0.989 153 Y HN 0.001 nan 8.280 nan 0.000 0.527 154 N N 0.097 118.805 118.700 0.013 0.000 2.216 154 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 154 N C 1.860 177.294 175.510 -0.126 0.000 1.017 154 N CA 0.716 53.732 53.050 -0.057 0.000 0.861 154 N CB -0.115 38.334 38.487 -0.063 0.000 0.986 154 N HN 0.239 nan 8.380 nan 0.000 0.428 155 L N 1.260 122.378 121.223 -0.174 0.000 2.056 155 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 155 L C 2.127 178.904 176.870 -0.156 0.000 1.078 155 L CA 1.123 55.798 54.840 -0.274 0.000 0.749 155 L CB -0.838 41.011 42.059 -0.351 0.000 0.901 155 L HN 0.193 nan 8.230 nan 0.000 0.433 156 L N -0.188 121.013 121.223 -0.037 0.000 2.042 156 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 156 L C 2.126 178.977 176.870 -0.031 0.000 1.076 156 L CA 2.325 57.163 54.840 -0.004 0.000 0.749 156 L CB -0.906 41.126 42.059 -0.045 0.000 0.893 156 L HN 0.475 nan 8.230 nan 0.000 0.432 157 D N -1.171 119.207 120.400 -0.038 0.000 2.117 157 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 157 D C 2.141 178.391 176.300 -0.082 0.000 0.987 157 D CA 1.263 55.248 54.000 -0.026 0.000 0.829 157 D CB -0.112 40.679 40.800 -0.016 0.000 0.961 157 D HN 0.312 nan 8.370 nan 0.000 0.460 158 L N 0.079 121.205 121.223 -0.162 0.000 2.046 158 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 158 L C 2.060 178.731 176.870 -0.332 0.000 1.077 158 L CA 1.481 56.149 54.840 -0.287 0.000 0.747 158 L CB -0.333 41.514 42.059 -0.354 0.000 0.896 158 L HN 0.180 nan 8.230 nan 0.000 0.432 159 L N -1.621 119.472 121.223 -0.217 0.000 2.109 159 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 159 L C 2.450 179.323 176.870 0.005 0.000 1.086 159 L CA 0.840 55.610 54.840 -0.116 0.000 0.760 159 L CB -0.536 41.484 42.059 -0.066 0.000 0.910 159 L HN 0.282 nan 8.230 nan 0.000 0.437 160 L N 0.368 121.597 121.223 0.010 0.000 2.046 160 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 160 L C 2.563 179.483 176.870 0.083 0.000 1.077 160 L CA 1.441 56.315 54.840 0.058 0.000 0.747 160 L CB -0.457 41.642 42.059 0.067 0.000 0.896 160 L HN 0.357 nan 8.230 nan 0.000 0.432 161 I N -3.877 116.729 120.570 0.061 0.000 2.676 161 I HA -0.184 3.986 4.170 -0.000 0.000 0.259 161 I C 2.077 178.300 176.117 0.176 0.000 1.194 161 I CA 1.244 62.588 61.300 0.074 0.000 1.473 161 I CB -0.587 37.368 38.000 -0.075 0.000 1.096 161 I HN 0.167 nan 8.210 nan 0.000 0.443 162 H N 1.188 120.255 119.070 -0.005 0.000 2.535 162 H HA 0.097 4.653 4.556 -0.000 0.000 0.273 162 H C 1.978 177.382 175.328 0.125 0.000 0.983 162 H CA 0.858 56.967 56.048 0.102 0.000 1.238 162 H CB -0.022 29.800 29.762 0.100 0.000 1.412 162 H HN 0.510 nan 8.280 nan 0.000 0.562 163 Q N -0.428 119.494 119.800 0.204 0.000 2.331 163 Q HA -0.015 4.324 4.340 -0.000 0.000 0.203 163 Q C 1.863 177.940 176.000 0.128 0.000 0.944 163 Q CA 0.850 56.744 55.803 0.151 0.000 0.892 163 Q CB 0.517 29.326 28.738 0.118 0.000 0.983 163 Q HN 0.298 nan 8.270 nan 0.000 0.482 164 V N 0.942 120.933 119.914 0.129 0.000 2.535 164 V HA -0.168 3.951 4.120 -0.000 0.000 0.246 164 V C 2.043 178.212 176.094 0.124 0.000 1.045 164 V CA 0.899 63.265 62.300 0.110 0.000 1.058 164 V CB -0.318 31.566 31.823 0.103 0.000 0.689 164 V HN 0.376 nan 8.190 nan 0.000 0.461 165 L N 0.643 121.959 121.223 0.155 0.000 2.005 165 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 165 L C 1.217 178.169 176.870 0.136 0.000 1.072 165 L CA 2.322 57.257 54.840 0.159 0.000 0.744 165 L CB -0.594 41.570 42.059 0.175 0.000 0.895 165 L HN 0.374 nan 8.230 nan 0.000 0.433 166 A N -0.610 122.296 122.820 0.144 0.000 2.709 166 A HA 0.496 4.816 4.320 -0.000 0.000 0.332 166 A C -1.740 175.921 177.584 0.127 0.000 1.241 166 A CA -1.142 50.974 52.037 0.133 0.000 0.782 166 A CB 0.593 19.686 19.000 0.156 0.000 1.109 166 A HN 0.152 nan 8.150 nan 0.000 0.472 167 P HA -0.240 nan 4.420 nan 0.000 0.222 167 P C 1.210 178.565 177.300 0.091 0.000 1.157 167 P CA 2.542 65.695 63.100 0.088 0.000 0.905 167 P CB 0.368 32.109 31.700 0.069 0.000 0.792 168 G N -1.960 106.895 108.800 0.092 0.000 4.222 168 G HA2 0.131 4.091 3.960 -0.000 0.000 0.301 168 G HA3 0.131 4.091 3.960 -0.000 0.000 0.301 168 G C 0.892 175.864 174.900 0.120 0.000 1.171 168 G CA 0.019 45.174 45.100 0.091 0.000 0.937 168 G HN 0.390 nan 8.290 nan 0.000 0.557 169 C N -1.306 118.088 119.300 0.157 0.000 2.472 169 C HA 0.259 4.719 4.460 -0.000 0.000 0.278 169 C C 1.948 177.124 174.990 0.310 0.000 1.447 169 C CA -0.016 59.131 59.018 0.216 0.000 1.773 169 C CB -1.005 26.870 27.740 0.226 0.000 1.793 169 C HN 0.351 nan 8.230 nan 0.000 0.544 170 L N 0.540 121.919 121.223 0.259 0.000 2.693 170 L HA 0.160 4.499 4.340 -0.000 0.000 0.235 170 L C 1.659 178.677 176.870 0.245 0.000 1.127 170 L CA 0.207 55.247 54.840 0.334 0.000 0.914 170 L CB -0.404 41.783 42.059 0.214 0.000 1.193 170 L HN 0.143 nan 8.230 nan 0.000 0.502 171 D N 1.002 121.481 120.400 0.132 0.000 2.149 171 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 171 D C 1.352 177.623 176.300 -0.048 0.000 0.990 171 D CA 1.367 55.392 54.000 0.042 0.000 0.839 171 D CB -0.120 40.693 40.800 0.022 0.000 0.948 171 D HN 0.237 nan 8.370 nan 0.000 0.460 172 N N -0.784 117.802 118.700 -0.190 0.000 2.449 172 N HA 0.041 4.780 4.740 -0.000 0.000 0.191 172 N C -0.657 174.410 175.510 -0.737 0.000 1.161 172 N CA 0.114 52.874 53.050 -0.483 0.000 0.863 172 N CB 0.083 38.181 38.487 -0.649 0.000 0.980 172 N HN 0.077 nan 8.380 nan 0.000 0.458 173 F N -0.893 119.069 119.950 0.021 0.000 2.691 173 F HA 0.377 4.904 4.527 -0.000 0.000 0.371 173 F C -1.774 174.039 175.800 0.021 0.000 1.159 173 F CA -2.271 55.741 58.000 0.020 0.000 1.174 173 F CB 2.019 41.037 39.000 0.030 0.000 1.419 173 F HN -0.146 nan 8.300 nan 0.000 0.514 174 P HA -0.179 nan 4.420 nan 0.000 0.214 174 P C 1.900 179.255 177.300 0.092 0.000 1.163 174 P CA 1.576 64.724 63.100 0.080 0.000 0.883 174 P CB 0.377 32.102 31.700 0.041 0.000 0.788 175 L N -1.584 119.696 121.223 0.095 0.000 2.012 175 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 175 L C 2.533 179.459 176.870 0.093 0.000 1.073 175 L CA 1.437 56.321 54.840 0.074 0.000 0.748 175 L CB -1.107 40.981 42.059 0.048 0.000 0.891 175 L HN -0.037 nan 8.230 nan 0.000 0.431 176 L N -0.978 120.306 121.223 0.102 0.000 2.141 176 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 176 L C 2.672 179.631 176.870 0.147 0.000 1.094 176 L CA 0.791 55.684 54.840 0.087 0.000 0.763 176 L CB -0.328 41.750 42.059 0.033 0.000 0.908 176 L HN 0.203 nan 8.230 nan 0.000 0.437 177 S N -0.210 115.572 115.700 0.138 0.000 2.371 177 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 177 S C 2.146 176.797 174.600 0.085 0.000 1.029 177 S CA 1.117 59.384 58.200 0.111 0.000 0.978 177 S CB -0.121 63.139 63.200 0.100 0.000 0.833 177 S HN 0.497 nan 8.310 nan 0.000 0.466 178 A N 0.238 123.106 122.820 0.080 0.000 1.968 178 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 178 A C 1.896 179.504 177.584 0.040 0.000 1.169 178 A CA 1.075 53.139 52.037 0.045 0.000 0.638 178 A CB -0.822 18.197 19.000 0.032 0.000 0.812 178 A HN 0.581 nan 8.150 nan 0.000 0.446 179 Y N 0.690 120.958 120.300 -0.054 0.000 2.181 179 Y HA -0.191 4.358 4.550 -0.000 0.000 0.288 179 Y C 2.194 178.048 175.900 -0.078 0.000 1.146 179 Y CA 2.087 60.135 58.100 -0.088 0.000 1.164 179 Y CB -0.200 38.209 38.460 -0.085 0.000 0.982 179 Y HN 0.069 nan 8.280 nan 0.000 0.515 180 V N 0.350 120.283 119.914 0.033 0.000 2.379 180 V HA -0.257 3.862 4.120 -0.000 0.000 0.245 180 V C 2.656 178.699 176.094 -0.085 0.000 1.044 180 V CA 1.636 63.907 62.300 -0.048 0.000 1.036 180 V CB -1.476 30.378 31.823 0.052 0.000 0.664 180 V HN 0.558 nan 8.190 nan 0.000 0.453 181 A N -0.040 122.753 122.820 -0.045 0.000 1.930 181 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 181 A C 2.390 179.927 177.584 -0.078 0.000 1.175 181 A CA 1.971 53.983 52.037 -0.041 0.000 0.627 181 A CB -0.479 18.512 19.000 -0.015 0.000 0.815 181 A HN 0.481 nan 8.150 nan 0.000 0.443 182 R N -0.947 119.477 120.500 -0.128 0.000 2.061 182 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 182 R C 1.814 178.002 176.300 -0.186 0.000 1.140 182 R CA 1.463 57.467 56.100 -0.162 0.000 0.940 182 R CB -0.401 29.771 30.300 -0.215 0.000 0.839 182 R HN 0.376 nan 8.270 nan 0.000 0.429 183 L N 0.525 121.574 121.223 -0.290 0.000 2.191 183 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 183 L C 2.201 178.992 176.870 -0.130 0.000 1.103 183 L CA 1.470 56.159 54.840 -0.252 0.000 0.769 183 L CB -0.262 41.543 42.059 -0.423 0.000 0.908 183 L HN 0.131 nan 8.230 nan 0.000 0.438 184 S N -0.964 114.674 115.700 -0.103 0.000 2.461 184 S HA 0.035 4.504 4.470 -0.000 0.000 0.228 184 S C 2.107 176.698 174.600 -0.015 0.000 1.005 184 S CA 0.720 58.899 58.200 -0.035 0.000 0.942 184 S CB -0.131 63.059 63.200 -0.018 0.000 0.776 184 S HN 0.467 nan 8.310 nan 0.000 0.514 185 A N 1.630 124.431 122.820 -0.033 0.000 2.066 185 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 185 A C 1.039 178.621 177.584 -0.003 0.000 1.157 185 A CA 0.271 52.298 52.037 -0.017 0.000 0.670 185 A CB -0.223 18.759 19.000 -0.029 0.000 0.804 185 A HN 0.378 nan 8.150 nan 0.000 0.453 186 R N 0.850 121.347 120.500 -0.005 0.000 2.480 186 R HA 0.062 4.402 4.340 -0.000 0.000 0.303 186 R C -1.427 174.894 176.300 0.034 0.000 0.985 186 R CA -0.745 55.364 56.100 0.016 0.000 1.051 186 R CB 0.179 30.492 30.300 0.023 0.000 0.935 186 R HN 0.308 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 1.544 64.669 63.100 0.043 0.000 0.887 187 P CB 0.203 31.925 31.700 0.037 0.000 0.792 188 K N -0.316 120.122 120.400 0.064 0.000 2.026 188 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 188 K C 2.465 179.130 176.600 0.109 0.000 1.048 188 K CA 1.063 57.398 56.287 0.081 0.000 0.929 188 K CB -0.999 31.543 32.500 0.070 0.000 0.713 188 K HN 0.306 nan 8.250 nan 0.000 0.439 189 I N 1.074 121.702 120.570 0.098 0.000 2.202 189 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 189 I C 2.654 178.860 176.117 0.148 0.000 1.091 189 I CA 1.084 62.457 61.300 0.122 0.000 1.368 189 I CB -0.276 37.773 38.000 0.083 0.000 1.058 189 I HN 0.185 nan 8.210 nan 0.000 0.410 190 K N 1.386 121.844 120.400 0.096 0.000 2.074 190 K HA -0.232 4.087 4.320 -0.000 0.000 0.209 190 K C 2.162 178.817 176.600 0.093 0.000 1.048 190 K CA 1.680 58.015 56.287 0.080 0.000 0.926 190 K CB -0.116 32.416 32.500 0.053 0.000 0.713 190 K HN 0.323 nan 8.250 nan 0.000 0.444 191 A N 0.357 123.242 122.820 0.108 0.000 1.933 191 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 191 A C 1.947 179.615 177.584 0.140 0.000 1.175 191 A CA 1.200 53.301 52.037 0.107 0.000 0.628 191 A CB -0.668 18.395 19.000 0.105 0.000 0.814 191 A HN 0.508 nan 8.150 nan 0.000 0.444 192 F N 0.531 120.497 119.950 0.026 0.000 2.163 192 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 192 F C 1.801 177.579 175.800 -0.036 0.000 1.094 192 F CA 1.356 59.361 58.000 0.008 0.000 1.290 192 F CB -0.204 38.792 39.000 -0.007 0.000 1.017 192 F HN 0.109 nan 8.300 nan 0.000 0.483 193 L N -0.656 120.559 121.223 -0.013 0.000 2.362 193 L HA -0.136 4.204 4.340 -0.000 0.000 0.219 193 L C 1.443 178.383 176.870 0.117 0.000 1.134 193 L CA 1.038 55.870 54.840 -0.014 0.000 0.807 193 L CB -0.634 41.474 42.059 0.082 0.000 0.927 193 L HN 0.063 nan 8.230 nan 0.000 0.447 194 S N -0.945 114.784 115.700 0.048 0.000 2.602 194 S HA 0.091 4.561 4.470 -0.000 0.000 0.240 194 S C 0.618 175.225 174.600 0.011 0.000 0.992 194 S CA -0.381 57.844 58.200 0.041 0.000 0.971 194 S CB 0.257 63.480 63.200 0.038 0.000 0.855 194 S HN 0.407 nan 8.310 nan 0.000 0.481 195 S N 2.161 117.846 115.700 -0.025 0.000 2.554 195 S HA 0.376 4.845 4.470 -0.000 0.000 0.278 195 S C -1.606 172.971 174.600 -0.038 0.000 1.242 195 S CA -1.239 56.937 58.200 -0.041 0.000 1.051 195 S CB 1.410 64.560 63.200 -0.083 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 1.239 178.524 177.300 -0.025 0.000 1.153 196 P CA 1.644 64.729 63.100 -0.025 0.000 0.853 196 P CB -0.104 31.588 31.700 -0.014 0.000 0.788 197 E N -0.718 119.475 120.200 -0.012 0.000 2.265 197 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 197 E C 2.032 178.646 176.600 0.023 0.000 0.996 197 E CA 1.068 57.478 56.400 0.017 0.000 0.832 197 E CB -0.858 28.870 29.700 0.047 0.000 0.756 197 E HN 0.355 nan 8.360 nan 0.000 0.491 198 H N 0.766 119.727 119.070 -0.182 0.000 2.388 198 H HA 0.090 4.646 4.556 -0.000 0.000 0.304 198 H C 1.931 177.184 175.328 -0.124 0.000 1.049 198 H CA 1.419 57.318 56.048 -0.249 0.000 1.371 198 H CB -0.151 29.240 29.762 -0.619 0.000 1.436 198 H HN 0.024 nan 8.280 nan 0.000 0.544 199 V N 1.518 121.270 119.914 -0.271 0.000 2.295 199 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 199 V C 1.756 177.749 176.094 -0.169 0.000 1.049 199 V CA 2.038 64.180 62.300 -0.264 0.000 1.024 199 V CB -0.518 31.230 31.823 -0.124 0.000 0.648 199 V HN 0.544 nan 8.190 nan 0.000 0.447 200 N N 0.141 118.783 118.700 -0.097 0.000 2.520 200 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 200 N C 1.095 176.577 175.510 -0.045 0.000 1.068 200 N CA 0.485 53.502 53.050 -0.056 0.000 0.911 200 N CB -0.346 38.124 38.487 -0.028 0.000 0.961 200 N HN 0.488 nan 8.380 nan 0.000 0.446 201 R N 2.058 122.523 120.500 -0.058 0.000 2.254 201 R HA 0.207 4.546 4.340 -0.000 0.000 0.318 201 R C -2.452 173.827 176.300 -0.034 0.000 1.031 201 R CA -1.434 54.658 56.100 -0.014 0.000 0.905 201 R CB 0.990 31.317 30.300 0.045 0.000 1.050 201 R HN -0.040 nan 8.270 nan 0.000 0.456 202 P HA 0.024 nan 4.420 nan 0.000 0.274 202 P C 0.559 177.879 177.300 0.033 0.000 1.231 202 P CA -0.085 63.010 63.100 -0.009 0.000 0.790 202 P CB 0.993 32.684 31.700 -0.015 0.000 0.951 203 I N 1.158 121.749 120.570 0.035 0.000 2.113 203 I HA -0.218 3.952 4.170 -0.000 0.000 0.238 203 I C 1.120 177.316 176.117 0.132 0.000 1.070 203 I CA 1.630 62.987 61.300 0.095 0.000 1.332 203 I CB -0.480 37.583 38.000 0.104 0.000 1.044 203 I HN 0.449 nan 8.210 nan 0.000 0.402 204 N N -0.526 118.215 118.700 0.068 0.000 2.525 204 N HA 0.383 5.123 4.740 -0.000 0.000 0.288 204 N C 0.361 175.874 175.510 0.006 0.000 1.242 204 N CA -0.287 52.803 53.050 0.066 0.000 0.905 204 N CB 1.135 39.567 38.487 -0.092 0.000 1.258 204 N HN 0.051 nan 8.380 nan 0.000 0.551 205 G N -0.332 108.497 108.800 0.049 0.000 3.518 205 G HA2 0.013 3.972 3.960 -0.000 0.000 0.273 205 G HA3 0.013 3.972 3.960 -0.000 0.000 0.273 205 G C 0.098 174.949 174.900 -0.080 0.000 1.199 205 G CA -0.164 44.925 45.100 -0.018 0.000 0.899 205 G HN 0.710 nan 8.290 nan 0.000 0.533 206 N N -1.775 116.811 118.700 -0.191 0.000 2.193 206 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 206 N C 1.273 176.645 175.510 -0.229 0.000 1.347 206 N CA 0.283 53.201 53.050 -0.219 0.000 0.812 206 N CB -0.047 38.248 38.487 -0.321 0.000 1.297 206 N HN 0.342 nan 8.380 nan 0.000 0.499 207 G N 0.656 109.338 108.800 -0.198 0.000 2.212 207 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.266 207 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.266 207 G C -0.321 174.429 174.900 -0.249 0.000 0.978 207 G CA 0.650 45.644 45.100 -0.177 0.000 0.632 207 G HN 0.493 nan 8.290 nan 0.000 0.537 208 K N 1.149 121.312 120.400 -0.395 0.000 2.201 208 K HA 0.541 4.861 4.320 -0.000 0.000 0.278 208 K C 0.582 176.886 176.600 -0.493 0.000 1.027 208 K CA -0.117 55.797 56.287 -0.621 0.000 0.909 208 K CB 0.892 32.777 32.500 -1.025 0.000 1.062 208 K HN 0.709 nan 8.250 nan 0.000 0.465 209 Q N 0.000 119.581 119.800 -0.365 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.732 55.803 -0.119 0.000 1.022 209 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481