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 3mug_1_K DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASXVS GSPGQTITIS cNGTVGGFDS VSWYQQSPGK APKVMVFDVS DATA SEQUENCE HRPSGISNRF SGSKSGNTAS LTISGLHIED EGDYFcSSLT DRHRIFGGGT DATA SEQUENCE KVTLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSXNNK YAASSYLSLT PEQWKSHKSY ScQVTHEGXX DATA SEQUENCE STVEKTVAPT E 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.630 177.584 0.077 0.000 1.274 3 A CA 0.000 52.090 52.037 0.089 0.000 0.836 3 A CB 0.000 19.059 19.000 0.099 0.000 0.831 4 L N 1.352 122.621 121.223 0.077 0.000 2.452 4 L HA 0.413 4.753 4.340 0.000 0.000 0.267 4 L C 0.558 177.470 176.870 0.070 0.000 1.188 4 L CA -0.104 54.769 54.840 0.056 0.000 0.821 4 L CB 0.807 42.880 42.059 0.024 0.000 1.102 4 L HN 0.737 nan 8.230 nan 0.000 0.470 5 T N 2.167 116.757 114.554 0.060 0.000 2.744 5 T HA 0.406 4.756 4.350 0.000 0.000 0.291 5 T C -0.288 174.455 174.700 0.072 0.000 0.957 5 T CA -0.573 61.565 62.100 0.064 0.000 1.002 5 T CB 1.103 70.001 68.868 0.051 0.000 0.919 5 T HN 0.479 nan 8.240 nan 0.000 0.468 6 Q N 2.588 122.434 119.800 0.078 0.000 2.413 6 Q HA 0.451 4.791 4.340 0.000 0.000 0.276 6 Q C -2.482 173.550 176.000 0.054 0.000 1.099 6 Q CA -2.340 53.516 55.803 0.089 0.000 0.814 6 Q CB 2.190 30.995 28.738 0.111 0.000 1.379 6 Q HN 0.404 nan 8.270 nan 0.000 0.436 7 P HA 0.067 nan 4.420 nan 0.000 0.275 7 P C -0.456 176.837 177.300 -0.012 0.000 1.228 7 P CA 0.111 63.210 63.100 -0.002 0.000 0.786 7 P CB 1.073 32.760 31.700 -0.022 0.000 0.927 8 A N 2.098 124.901 122.820 -0.029 0.000 1.969 8 A HA 0.004 4.324 4.320 0.000 0.000 0.218 8 A C 1.336 178.890 177.584 -0.051 0.000 1.169 8 A CA 1.607 53.626 52.037 -0.029 0.000 0.635 8 A CB -0.464 18.518 19.000 -0.030 0.000 0.810 8 A HN 0.648 nan 8.150 nan 0.000 0.445 12 S N 2.342 117.970 115.700 -0.121 0.000 2.651 12 S HA 1.056 5.526 4.470 0.000 0.000 0.279 12 S C -0.352 174.202 174.600 -0.077 0.000 1.148 12 S CA -0.182 57.959 58.200 -0.099 0.000 0.837 12 S CB 2.613 65.743 63.200 -0.117 0.000 1.138 12 S HN 2.032 nan 8.310 nan 0.000 0.478 13 G N 0.034 108.803 108.800 -0.052 0.000 2.576 13 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 13 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 13 G C -1.249 173.641 174.900 -0.016 0.000 1.442 13 G CA -0.693 44.382 45.100 -0.041 0.000 0.792 13 G HN 0.818 nan 8.290 nan 0.000 0.491 14 S N 0.708 116.400 115.700 -0.014 0.000 2.652 14 S HA 0.634 5.104 4.470 0.000 0.000 0.270 14 S C -2.385 172.203 174.600 -0.020 0.000 1.243 14 S CA -0.801 57.397 58.200 -0.005 0.000 0.999 14 S CB 1.414 64.613 63.200 -0.003 0.000 0.973 14 S HN 0.438 nan 8.310 nan 0.000 0.544 15 P HA 0.168 nan 4.420 nan 0.000 0.264 15 P C 0.894 178.175 177.300 -0.031 0.000 1.183 15 P CA 1.053 64.131 63.100 -0.037 0.000 0.763 15 P CB 0.084 31.755 31.700 -0.049 0.000 0.807 16 G N 1.335 110.117 108.800 -0.030 0.000 2.225 16 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 16 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 16 G C 0.293 175.166 174.900 -0.045 0.000 0.988 16 G CA -0.218 44.865 45.100 -0.029 0.000 0.625 16 G HN 0.571 nan 8.290 nan 0.000 0.527 17 Q N 0.634 120.403 119.800 -0.052 0.000 2.443 17 Q HA 0.498 4.838 4.340 0.000 0.000 0.232 17 Q C 0.639 176.584 176.000 -0.091 0.000 1.026 17 Q CA 0.702 56.467 55.803 -0.063 0.000 0.924 17 Q CB 0.754 29.457 28.738 -0.058 0.000 1.256 17 Q HN 0.398 nan 8.270 nan 0.000 0.519 18 T N 0.429 114.926 114.554 -0.096 0.000 2.749 18 T HA 0.598 4.948 4.350 0.000 0.000 0.287 18 T C -0.411 174.210 174.700 -0.131 0.000 0.970 18 T CA -0.800 61.225 62.100 -0.125 0.000 0.980 18 T CB -0.007 68.787 68.868 -0.123 0.000 0.924 18 T HN 0.477 nan 8.240 nan 0.000 0.456 19 I N 1.359 121.828 120.570 -0.167 0.000 2.693 19 I HA 0.829 4.999 4.170 0.000 0.000 0.303 19 I C -0.602 175.396 176.117 -0.199 0.000 1.025 19 I CA -0.842 60.359 61.300 -0.166 0.000 1.086 19 I CB 2.577 40.477 38.000 -0.166 0.000 1.268 19 I HN 0.471 nan 8.210 nan 0.000 0.440 20 T N 5.347 119.796 114.554 -0.174 0.000 2.861 20 T HA 0.630 4.980 4.350 0.000 0.000 0.287 20 T C -0.421 174.180 174.700 -0.164 0.000 1.003 20 T CA -0.320 61.670 62.100 -0.183 0.000 0.977 20 T CB 1.561 70.346 68.868 -0.138 0.000 0.996 20 T HN 0.442 nan 8.240 nan 0.000 0.448 21 I N 2.999 123.450 120.570 -0.199 0.000 2.382 21 I HA 0.373 4.543 4.170 0.000 0.000 0.286 21 I C 0.611 176.745 176.117 0.028 0.000 1.002 21 I CA -0.738 60.500 61.300 -0.103 0.000 1.135 21 I CB 1.640 39.552 38.000 -0.146 0.000 1.288 21 I HN 0.657 nan 8.210 nan 0.000 0.448 22 S N 4.489 120.252 115.700 0.105 0.000 2.646 22 S HA 0.557 5.027 4.470 0.000 0.000 0.276 22 S C -0.463 174.295 174.600 0.265 0.000 1.222 22 S CA -0.685 57.615 58.200 0.167 0.000 1.014 22 S CB 1.918 65.167 63.200 0.082 0.000 0.991 22 S HN 0.763 nan 8.310 nan 0.000 0.533 23 c N 3.392 122.141 118.600 0.248 0.000 2.660 23 c HA 0.509 5.079 4.570 0.000 0.000 0.336 23 c C -1.303 172.846 174.090 0.097 0.000 1.058 23 c CA -0.778 55.650 56.329 0.164 0.000 1.368 23 c CB -0.822 41.750 42.510 0.103 0.000 1.884 23 c HN 0.904 nan 8.230 nan 0.000 0.454 24 N N 3.388 122.131 118.700 0.071 0.000 2.419 24 N HA 0.584 5.324 4.740 0.000 0.000 0.264 24 N C 0.375 175.910 175.510 0.042 0.000 1.031 24 N CA 0.304 53.386 53.050 0.054 0.000 0.951 24 N CB 2.029 40.544 38.487 0.046 0.000 1.101 24 N HN 0.939 nan 8.380 nan 0.000 0.488 25 G N -0.377 108.446 108.800 0.039 0.000 3.257 25 G HA2 0.414 4.374 3.960 0.000 0.000 0.205 25 G HA3 0.414 4.374 3.960 0.000 0.000 0.205 25 G C 0.355 175.275 174.900 0.033 0.000 1.234 25 G CA -0.187 44.934 45.100 0.035 0.000 0.918 25 G HN 0.431 nan 8.290 nan 0.000 0.602 26 T N -3.896 110.679 114.554 0.034 0.000 3.041 26 T HA 0.272 4.622 4.350 0.000 0.000 0.276 26 T C 1.580 176.293 174.700 0.023 0.000 0.948 26 T CA 1.294 63.409 62.100 0.026 0.000 0.885 26 T CB 0.369 69.251 68.868 0.024 0.000 1.175 26 T HN 1.244 nan 8.240 nan 0.000 0.529 27 V N 1.170 121.151 119.914 0.111 0.000 0.484 27 V HA -0.370 3.750 4.120 0.000 0.000 0.092 27 V C 2.460 178.598 176.094 0.074 0.000 2.409 27 V CA 2.296 64.648 62.300 0.086 0.000 3.648 27 V CB -1.985 29.869 31.823 0.052 0.000 0.935 27 V HN 0.710 nan 8.190 nan 0.000 0.977 28 G N -1.069 107.755 108.800 0.039 0.000 2.572 28 G HA2 0.203 4.163 3.960 0.000 0.000 0.216 28 G HA3 0.203 4.163 3.960 0.000 0.000 0.216 28 G C 1.189 176.047 174.900 -0.070 0.000 1.133 28 G CA 1.064 46.161 45.100 -0.004 0.000 0.791 28 G HN 0.999 nan 8.290 nan 0.000 0.538 29 G N -0.520 108.213 108.800 -0.111 0.000 2.539 29 G HA2 0.360 4.320 3.960 0.000 0.000 0.215 29 G HA3 0.360 4.320 3.960 0.000 0.000 0.215 29 G C 0.127 174.563 174.900 -0.773 0.000 1.141 29 G CA -0.040 44.791 45.100 -0.448 0.000 0.806 29 G HN 0.285 nan 8.290 nan 0.000 0.533 30 F N -0.917 119.038 119.950 0.010 0.000 2.629 30 F HA 0.424 4.951 4.527 0.000 0.000 0.316 30 F C -0.946 174.869 175.800 0.024 0.000 1.081 30 F CA -1.295 56.715 58.000 0.016 0.000 0.954 30 F CB 1.701 40.709 39.000 0.013 0.000 1.337 30 F HN -0.285 nan 8.300 nan 0.000 0.474 31 D N 0.562 121.097 120.400 0.225 0.000 3.168 31 D HA 0.233 4.873 4.640 0.000 0.000 0.255 31 D C -0.267 176.132 176.300 0.164 0.000 1.314 31 D CA 0.272 54.367 54.000 0.158 0.000 0.900 31 D CB 0.288 41.161 40.800 0.121 0.000 1.072 31 D HN 0.307 nan 8.370 nan 0.000 0.487 32 S N -0.092 115.708 115.700 0.166 0.000 2.558 32 S HA 0.193 4.663 4.470 0.000 0.000 0.238 32 S C 0.050 174.684 174.600 0.058 0.000 1.183 32 S CA -0.462 57.800 58.200 0.103 0.000 1.185 32 S CB 0.868 64.085 63.200 0.029 0.000 1.003 32 S HN -0.002 nan 8.310 nan 0.000 0.478 33 V N 3.164 123.121 119.914 0.072 0.000 2.407 33 V HA 0.593 4.713 4.120 0.000 0.000 0.278 33 V C 0.279 176.386 176.094 0.021 0.000 1.037 33 V CA -0.441 61.861 62.300 0.002 0.000 0.900 33 V CB 1.307 33.146 31.823 0.027 0.000 0.983 33 V HN 0.607 nan 8.190 nan 0.000 0.459 34 S N 3.279 118.927 115.700 -0.086 0.000 2.566 34 S HA 0.803 5.273 4.470 0.000 0.000 0.298 34 S C -1.502 172.915 174.600 -0.305 0.000 1.083 34 S CA -0.852 57.308 58.200 -0.067 0.000 0.978 34 S CB 1.601 64.803 63.200 0.003 0.000 1.073 34 S HN 0.535 nan 8.310 nan 0.000 0.491 35 W N 0.565 121.711 121.300 -0.256 0.000 2.702 35 W HA 0.649 5.309 4.660 0.000 0.000 0.331 35 W C -1.495 174.762 176.519 -0.436 0.000 1.049 35 W CA -0.602 56.664 57.345 -0.132 0.000 1.230 35 W CB 1.323 30.814 29.460 0.053 0.000 1.408 35 W HN 0.656 nan 8.180 nan 0.000 0.492 36 Y N 1.383 121.976 120.300 0.487 0.000 2.425 36 Y HA 0.360 4.910 4.550 -0.000 0.000 0.344 36 Y C 0.003 176.033 175.900 0.216 0.000 0.969 36 Y CA -1.341 56.952 58.100 0.321 0.000 1.052 36 Y CB 2.000 40.654 38.460 0.323 0.000 1.215 36 Y HN 0.294 nan 8.280 nan 0.000 0.451 37 Q N 3.139 122.986 119.800 0.080 0.000 2.293 37 Q HA 0.363 4.703 4.340 0.000 0.000 0.261 37 Q C -1.383 174.555 176.000 -0.104 0.000 0.960 37 Q CA -0.853 54.738 55.803 -0.353 0.000 0.882 37 Q CB 1.760 30.219 28.738 -0.465 0.000 1.275 37 Q HN 0.828 nan 8.270 nan 0.000 0.445 38 Q N 2.519 122.257 119.800 -0.104 0.000 2.320 38 Q HA 0.368 4.708 4.340 0.000 0.000 0.268 38 Q C -1.443 174.557 176.000 -0.001 0.000 1.023 38 Q CA -0.358 55.463 55.803 0.031 0.000 0.744 38 Q CB 1.724 30.576 28.738 0.190 0.000 1.246 38 Q HN 0.647 nan 8.270 nan 0.000 0.462 39 S N 4.554 120.255 115.700 0.002 0.000 2.610 39 S HA 0.445 4.915 4.470 0.000 0.000 0.273 39 S C -2.398 172.226 174.600 0.040 0.000 1.274 39 S CA -1.006 57.209 58.200 0.025 0.000 1.023 39 S CB 0.872 64.088 63.200 0.027 0.000 0.962 39 S HN 0.581 nan 8.310 nan 0.000 0.523 40 P HA 0.111 nan 4.420 nan 0.000 0.262 40 P C 0.794 178.118 177.300 0.040 0.000 1.199 40 P CA 0.745 63.876 63.100 0.053 0.000 0.763 40 P CB -0.047 31.691 31.700 0.062 0.000 0.790 41 G N 2.249 111.069 108.800 0.034 0.000 2.184 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 41 G C 0.090 174.998 174.900 0.014 0.000 0.975 41 G CA 0.344 45.458 45.100 0.022 0.000 0.642 41 G HN 0.559 nan 8.290 nan 0.000 0.536 42 K N 0.347 120.756 120.400 0.016 0.000 2.208 42 K HA 0.790 5.110 4.320 0.000 0.000 0.247 42 K C 0.644 177.244 176.600 0.000 0.000 0.953 42 K CA 0.132 56.425 56.287 0.009 0.000 0.837 42 K CB 1.634 34.143 32.500 0.014 0.000 1.131 42 K HN 0.616 nan 8.250 nan 0.000 0.431 43 A N 3.083 125.899 122.820 -0.007 0.000 2.483 43 A HA 0.281 4.601 4.320 0.000 0.000 0.238 43 A C -2.183 175.399 177.584 -0.003 0.000 1.070 43 A CA -0.808 51.218 52.037 -0.019 0.000 0.770 43 A CB -0.563 18.427 19.000 -0.017 0.000 1.008 43 A HN 0.439 nan 8.150 nan 0.000 0.497 44 P HA 0.262 nan 4.420 nan 0.000 0.272 44 P C -0.912 176.448 177.300 0.101 0.000 1.223 44 P CA -0.117 63.013 63.100 0.049 0.000 0.784 44 P CB 0.498 32.199 31.700 0.002 0.000 0.923 45 K N 1.150 121.643 120.400 0.156 0.000 2.468 45 K HA 0.379 4.699 4.320 0.000 0.000 0.252 45 K C -1.158 175.550 176.600 0.180 0.000 0.932 45 K CA -1.020 55.353 56.287 0.144 0.000 0.794 45 K CB 1.308 33.834 32.500 0.044 0.000 1.241 45 K HN 0.205 nan 8.250 nan 0.000 0.428 46 V N 4.779 124.789 119.914 0.161 0.000 2.585 46 V HA -0.006 4.114 4.120 0.000 0.000 0.296 46 V C 0.786 176.858 176.094 -0.038 0.000 1.035 46 V CA 0.142 62.423 62.300 -0.032 0.000 1.084 46 V CB 0.151 31.974 31.823 -0.001 0.000 0.953 46 V HN 0.824 nan 8.190 nan 0.000 0.483 47 M N 5.958 125.520 119.600 -0.063 0.000 2.800 47 M HA 0.327 4.807 4.480 0.000 0.000 0.257 47 M C 0.045 176.373 176.300 0.047 0.000 1.309 47 M CA 0.916 56.176 55.300 -0.067 0.000 1.202 47 M CB 0.351 32.890 32.600 -0.101 0.000 1.273 47 M HN 0.426 nan 8.290 nan 0.000 0.528 48 V N 0.797 120.789 119.914 0.130 0.000 2.971 48 V HA 0.583 4.703 4.120 0.000 0.000 0.309 48 V C -1.340 174.916 176.094 0.271 0.000 1.130 48 V CA -0.953 61.460 62.300 0.189 0.000 0.964 48 V CB 2.872 34.806 31.823 0.184 0.000 1.029 48 V HN 0.328 nan 8.190 nan 0.000 0.427 49 F N -0.127 119.894 119.950 0.120 0.000 2.645 49 F HA 0.751 5.278 4.527 -0.000 0.000 0.310 49 F C -0.217 175.682 175.800 0.165 0.000 1.102 49 F CA -1.125 56.932 58.000 0.096 0.000 0.952 49 F CB 1.434 40.464 39.000 0.051 0.000 1.326 49 F HN 0.480 nan 8.300 nan 0.000 0.456 50 D N 1.995 122.541 120.400 0.242 0.000 2.697 50 D HA -0.146 4.494 4.640 0.000 0.000 0.235 50 D C 1.012 177.394 176.300 0.136 0.000 1.167 50 D CA 1.244 55.348 54.000 0.173 0.000 0.656 50 D CB -0.916 39.987 40.800 0.172 0.000 1.025 50 D HN 0.932 nan 8.370 nan 0.000 0.419 51 V N -1.761 118.230 119.914 0.129 0.000 0.550 51 V HA -0.462 3.658 4.120 0.000 0.000 0.092 51 V C 1.815 177.945 176.094 0.060 0.000 2.065 51 V CA 2.988 65.362 62.300 0.124 0.000 3.496 51 V CB -1.574 30.305 31.823 0.095 0.000 0.788 51 V HN 0.668 nan 8.190 nan 0.000 0.820 52 S N -1.057 114.593 115.700 -0.084 0.000 2.666 52 S HA 0.285 4.755 4.470 0.000 0.000 0.239 52 S C 0.274 174.630 174.600 -0.407 0.000 1.031 52 S CA -0.289 57.778 58.200 -0.222 0.000 1.015 52 S CB 0.092 63.139 63.200 -0.256 0.000 0.981 52 S HN 0.789 nan 8.310 nan 0.000 0.547 53 H N 1.995 120.849 119.070 -0.361 0.000 2.548 53 H HA 0.453 5.009 4.556 -0.000 0.000 0.331 53 H C -0.092 174.946 175.328 -0.484 0.000 1.093 53 H CA -0.232 55.474 56.048 -0.570 0.000 1.367 53 H CB 0.854 29.959 29.762 -1.094 0.000 1.455 53 H HN 0.172 nan 8.280 nan 0.000 0.519 54 R N 3.103 123.552 120.500 -0.084 0.000 2.346 54 R HA 0.287 4.627 4.340 0.000 0.000 0.311 54 R C -2.221 174.247 176.300 0.279 0.000 0.983 54 R CA -1.713 54.443 56.100 0.092 0.000 0.880 54 R CB 1.145 31.489 30.300 0.074 0.000 1.100 54 R HN 0.446 nan 8.270 nan 0.000 0.453 55 P HA 0.054 nan 4.420 nan 0.000 0.273 55 P C -0.558 176.839 177.300 0.160 0.000 1.250 55 P CA -0.368 62.914 63.100 0.303 0.000 0.793 55 P CB 0.561 32.364 31.700 0.171 0.000 1.011 56 S N -0.084 115.683 115.700 0.111 0.000 2.537 56 S HA 0.359 4.829 4.470 0.000 0.000 0.286 56 S C 1.408 176.040 174.600 0.053 0.000 1.299 56 S CA 1.130 59.374 58.200 0.073 0.000 1.067 56 S CB -0.580 62.652 63.200 0.053 0.000 0.864 56 S HN 0.888 nan 8.310 nan 0.000 0.494 57 G N 2.783 111.611 108.800 0.046 0.000 2.213 57 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 57 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 57 G C 0.005 174.923 174.900 0.031 0.000 0.991 57 G CA -0.290 44.830 45.100 0.033 0.000 0.629 57 G HN 0.601 nan 8.290 nan 0.000 0.517 58 I N 2.363 122.956 120.570 0.039 0.000 2.416 58 I HA 0.473 4.643 4.170 0.000 0.000 0.288 58 I C 1.210 177.378 176.117 0.085 0.000 1.051 58 I CA 0.095 61.412 61.300 0.029 0.000 1.375 58 I CB 1.613 39.609 38.000 -0.007 0.000 1.407 58 I HN 0.175 nan 8.210 nan 0.000 0.516 59 S N 5.503 121.286 115.700 0.137 0.000 2.558 59 S HA -0.050 4.420 4.470 0.000 0.000 0.291 59 S C 1.533 176.249 174.600 0.194 0.000 1.306 59 S CA -0.340 57.968 58.200 0.179 0.000 1.056 59 S CB 0.238 63.585 63.200 0.245 0.000 0.836 59 S HN 0.759 nan 8.310 nan 0.000 0.504 60 N N 4.959 123.717 118.700 0.098 0.000 2.573 60 N HA -0.115 4.625 4.740 0.000 0.000 0.187 60 N C 1.159 176.679 175.510 0.016 0.000 1.107 60 N CA 0.529 53.610 53.050 0.051 0.000 0.918 60 N CB -0.197 38.302 38.487 0.019 0.000 0.966 60 N HN 0.609 nan 8.380 nan 0.000 0.448 61 R N -0.235 120.266 120.500 0.002 0.000 2.189 61 R HA 0.095 4.435 4.340 0.000 0.000 0.218 61 R C -0.066 176.034 176.300 -0.334 0.000 1.074 61 R CA 0.471 56.468 56.100 -0.171 0.000 0.991 61 R CB -0.087 30.071 30.300 -0.237 0.000 0.883 61 R HN 0.140 nan 8.270 nan 0.000 0.457 62 F N 1.110 121.021 119.950 -0.066 0.000 2.405 62 F HA 0.178 4.705 4.527 -0.000 0.000 0.355 62 F C 0.385 176.115 175.800 -0.116 0.000 1.121 62 F CA -0.500 57.441 58.000 -0.098 0.000 1.112 62 F CB 1.394 40.364 39.000 -0.050 0.000 1.126 62 F HN -0.141 nan 8.300 nan 0.000 0.481 63 S N 1.441 117.111 115.700 -0.050 0.000 2.549 63 S HA 0.908 5.378 4.470 0.000 0.000 0.280 63 S C -0.492 174.021 174.600 -0.146 0.000 1.109 63 S CA -0.975 57.173 58.200 -0.087 0.000 0.905 63 S CB 1.782 64.921 63.200 -0.102 0.000 1.081 63 S HN 0.822 nan 8.310 nan 0.000 0.477 64 G N -0.000 108.730 108.800 -0.117 0.000 2.448 64 G HA2 0.703 4.663 3.960 0.000 0.000 0.324 64 G HA3 0.703 4.663 3.960 0.000 0.000 0.324 64 G C -1.033 173.839 174.900 -0.047 0.000 1.203 64 G CA -0.753 44.289 45.100 -0.096 0.000 0.954 64 G HN 0.903 nan 8.290 nan 0.000 0.480 65 S N -0.313 115.389 115.700 0.003 0.000 2.607 65 S HA 0.756 5.226 4.470 0.000 0.000 0.273 65 S C -1.299 173.345 174.600 0.073 0.000 1.148 65 S CA -0.802 57.406 58.200 0.013 0.000 0.833 65 S CB 2.050 65.238 63.200 -0.020 0.000 1.130 65 S HN 0.685 nan 8.310 nan 0.000 0.470 66 K N 1.147 121.580 120.400 0.055 0.000 2.501 66 K HA 0.587 4.907 4.320 0.000 0.000 0.252 66 K C -1.854 174.769 176.600 0.039 0.000 0.934 66 K CA -0.487 55.841 56.287 0.068 0.000 0.797 66 K CB 1.661 34.207 32.500 0.077 0.000 1.270 66 K HN 0.705 nan 8.250 nan 0.000 0.431 67 S N 2.040 117.763 115.700 0.039 0.000 2.775 67 S HA 0.613 5.083 4.470 0.000 0.000 0.277 67 S C 0.441 175.055 174.600 0.024 0.000 1.156 67 S CA -0.045 58.169 58.200 0.023 0.000 1.081 67 S CB 1.195 64.404 63.200 0.016 0.000 1.054 67 S HN 1.113 nan 8.310 nan 0.000 0.482 68 G N 4.272 113.082 108.800 0.016 0.000 2.602 68 G HA2 -0.358 3.602 3.960 0.000 0.000 0.310 68 G HA3 -0.358 3.602 3.960 0.000 0.000 0.310 68 G C 0.398 175.309 174.900 0.019 0.000 1.183 68 G CA 0.526 45.633 45.100 0.012 0.000 0.979 68 G HN 0.721 nan 8.290 nan 0.000 0.545 69 N N 1.818 120.531 118.700 0.021 0.000 2.314 69 N HA 0.257 4.997 4.740 0.000 0.000 0.200 69 N C 0.033 175.568 175.510 0.043 0.000 1.135 69 N CA 1.016 54.083 53.050 0.029 0.000 0.835 69 N CB 0.501 39.001 38.487 0.022 0.000 0.989 69 N HN 0.518 nan 8.380 nan 0.000 0.478 70 T N 0.213 114.797 114.554 0.050 0.000 2.824 70 T HA 0.702 5.052 4.350 0.000 0.000 0.282 70 T C -0.335 174.424 174.700 0.099 0.000 0.993 70 T CA -0.697 61.446 62.100 0.071 0.000 0.967 70 T CB 2.196 71.098 68.868 0.058 0.000 0.960 70 T HN 0.076 nan 8.240 nan 0.000 0.441 71 A N 2.403 125.314 122.820 0.152 0.000 2.337 71 A HA 0.875 5.195 4.320 0.000 0.000 0.331 71 A C -0.255 177.535 177.584 0.343 0.000 1.137 71 A CA -0.689 51.496 52.037 0.247 0.000 0.807 71 A CB 1.156 20.326 19.000 0.284 0.000 1.250 71 A HN 0.698 nan 8.150 nan 0.000 0.468 72 S N 0.086 115.952 115.700 0.276 0.000 2.538 72 S HA 0.592 5.062 4.470 0.000 0.000 0.288 72 S C -1.281 173.188 174.600 -0.217 0.000 1.108 72 S CA -0.395 57.853 58.200 0.080 0.000 0.971 72 S CB 1.451 64.647 63.200 -0.006 0.000 1.041 72 S HN 0.840 nan 8.310 nan 0.000 0.483 73 L N 3.031 123.855 121.223 -0.665 0.000 2.325 73 L HA 0.650 4.990 4.340 0.000 0.000 0.281 73 L C -0.650 175.902 176.870 -0.531 0.000 1.004 73 L CA 0.283 54.560 54.840 -0.938 0.000 0.823 73 L CB 1.399 42.382 42.059 -1.795 0.000 1.236 73 L HN 0.620 nan 8.230 nan 0.000 0.415 74 T N 6.391 120.721 114.554 -0.374 0.000 2.794 74 T HA 0.611 4.961 4.350 0.000 0.000 0.280 74 T C -0.187 174.303 174.700 -0.350 0.000 0.987 74 T CA -0.088 61.831 62.100 -0.302 0.000 0.993 74 T CB 0.891 69.629 68.868 -0.216 0.000 0.939 74 T HN 0.422 nan 8.240 nan 0.000 0.449 75 I N 3.238 123.569 120.570 -0.398 0.000 2.382 75 I HA 0.332 4.502 4.170 0.000 0.000 0.285 75 I C 0.571 176.462 176.117 -0.378 0.000 1.007 75 I CA -0.704 60.265 61.300 -0.551 0.000 1.142 75 I CB 1.440 39.053 38.000 -0.645 0.000 1.289 75 I HN 0.625 nan 8.210 nan 0.000 0.453 76 S N 3.741 119.234 115.700 -0.345 0.000 2.617 76 S HA 0.659 5.129 4.470 0.000 0.000 0.283 76 S C 0.841 175.327 174.600 -0.190 0.000 1.189 76 S CA -0.043 58.026 58.200 -0.218 0.000 1.036 76 S CB 1.628 64.729 63.200 -0.165 0.000 1.014 76 S HN 1.157 nan 8.310 nan 0.000 0.522 77 G N 0.874 109.602 108.800 -0.120 0.000 2.371 77 G HA2 -0.218 3.742 3.960 0.000 0.000 0.299 77 G HA3 -0.218 3.742 3.960 0.000 0.000 0.299 77 G C -0.168 174.699 174.900 -0.054 0.000 1.014 77 G CA 0.137 45.195 45.100 -0.070 0.000 1.097 77 G HN 1.277 nan 8.290 nan 0.000 0.512 78 L N 1.542 122.719 121.223 -0.078 0.000 2.640 78 L HA 0.229 4.569 4.340 0.000 0.000 0.280 78 L C 0.693 177.581 176.870 0.029 0.000 1.229 78 L CA 0.391 55.199 54.840 -0.053 0.000 0.919 78 L CB 0.245 42.258 42.059 -0.077 0.000 1.168 78 L HN 0.499 nan 8.230 nan 0.000 0.496 79 H N 4.850 123.909 119.070 -0.018 0.000 2.622 79 H HA 0.267 4.823 4.556 -0.000 0.000 0.363 79 H C 0.988 176.348 175.328 0.054 0.000 1.151 79 H CA -0.326 55.736 56.048 0.023 0.000 1.184 79 H CB 1.419 31.205 29.762 0.040 0.000 1.643 79 H HN 0.689 nan 8.280 nan 0.000 0.531 80 I N 1.571 122.041 120.570 -0.167 0.000 2.530 80 I HA -0.207 3.963 4.170 0.000 0.000 0.257 80 I C 1.931 178.163 176.117 0.193 0.000 1.179 80 I CA 1.398 62.709 61.300 0.018 0.000 1.440 80 I CB -0.643 37.332 38.000 -0.042 0.000 1.087 80 I HN 0.636 nan 8.210 nan 0.000 0.440 81 E N 0.726 121.181 120.200 0.426 0.000 2.511 81 E HA -0.140 4.210 4.350 0.000 0.000 0.196 81 E C 0.567 177.331 176.600 0.274 0.000 1.066 81 E CA 0.658 57.244 56.400 0.310 0.000 0.871 81 E CB -0.344 29.515 29.700 0.265 0.000 0.863 81 E HN 0.493 nan 8.360 nan 0.000 0.520 82 D N 1.404 121.992 120.400 0.312 0.000 2.348 82 D HA 0.012 4.652 4.640 0.000 0.000 0.211 82 D C -0.021 176.505 176.300 0.377 0.000 0.998 82 D CA 0.220 54.453 54.000 0.389 0.000 0.873 82 D CB 0.044 41.044 40.800 0.334 0.000 0.925 82 D HN 0.271 nan 8.370 nan 0.000 0.524 83 E N 0.649 120.999 120.200 0.251 0.000 2.465 83 E HA 0.350 4.700 4.350 0.000 0.000 0.260 83 E C 0.629 177.349 176.600 0.200 0.000 0.980 83 E CA 0.327 56.853 56.400 0.209 0.000 0.927 83 E CB 0.707 30.495 29.700 0.146 0.000 0.934 83 E HN 0.217 nan 8.360 nan 0.000 0.459 84 G N 3.154 112.078 108.800 0.207 0.000 2.345 84 G HA2 -0.013 3.947 3.960 0.000 0.000 0.285 84 G HA3 -0.013 3.947 3.960 0.000 0.000 0.285 84 G C -1.709 173.259 174.900 0.114 0.000 1.297 84 G CA -0.920 44.243 45.100 0.105 0.000 0.875 84 G HN 0.426 nan 8.290 nan 0.000 0.506 85 D N 0.172 120.567 120.400 -0.009 0.000 2.193 85 D HA 0.579 5.219 4.640 0.000 0.000 0.244 85 D C -1.048 175.094 176.300 -0.262 0.000 1.064 85 D CA 0.263 54.214 54.000 -0.082 0.000 0.845 85 D CB 1.432 42.188 40.800 -0.074 0.000 1.148 85 D HN 0.296 nan 8.370 nan 0.000 0.464 86 Y N 1.034 121.174 120.300 -0.268 0.000 2.341 86 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 86 Y C -0.398 175.375 175.900 -0.211 0.000 0.965 86 Y CA -0.899 57.177 58.100 -0.039 0.000 1.108 86 Y CB 1.205 39.752 38.460 0.145 0.000 1.180 86 Y HN 0.177 nan 8.280 nan 0.000 0.458 87 F N 2.544 122.787 119.950 0.489 0.000 2.493 87 F HA 0.502 5.029 4.527 -0.000 0.000 0.329 87 F C 0.002 175.968 175.800 0.278 0.000 1.126 87 F CA -1.279 56.950 58.000 0.383 0.000 0.937 87 F CB 1.002 40.209 39.000 0.345 0.000 1.146 87 F HN 0.498 nan 8.300 nan 0.000 0.442 88 c N 0.713 119.299 118.600 -0.023 0.000 2.398 88 c HA 0.869 5.439 4.570 0.000 0.000 0.364 88 c C 0.209 174.189 174.090 -0.183 0.000 1.219 88 c CA -0.672 55.259 56.329 -0.664 0.000 2.312 88 c CB 0.869 42.576 42.510 -1.337 0.000 2.428 88 c HN 0.851 nan 8.230 nan 0.000 0.564 89 S N 0.981 116.506 115.700 -0.292 0.000 2.549 89 S HA 0.791 5.261 4.470 0.000 0.000 0.280 89 S C -0.898 173.529 174.600 -0.289 0.000 1.109 89 S CA -0.155 57.808 58.200 -0.394 0.000 0.905 89 S CB 1.796 64.629 63.200 -0.611 0.000 1.081 89 S HN 1.291 nan 8.310 nan 0.000 0.477 90 S N 2.297 117.837 115.700 -0.268 0.000 2.546 90 S HA 0.644 5.114 4.470 0.000 0.000 0.274 90 S C -1.286 173.215 174.600 -0.165 0.000 1.121 90 S CA -0.643 57.465 58.200 -0.153 0.000 0.887 90 S CB 1.219 64.379 63.200 -0.067 0.000 1.094 90 S HN 0.809 nan 8.310 nan 0.000 0.474 91 L N 3.478 124.598 121.223 -0.172 0.000 2.417 91 L HA 0.556 4.896 4.340 0.000 0.000 0.268 91 L C 0.208 176.921 176.870 -0.263 0.000 1.158 91 L CA 0.828 55.500 54.840 -0.281 0.000 0.819 91 L CB 1.039 42.825 42.059 -0.454 0.000 1.112 91 L HN 0.693 nan 8.230 nan 0.000 0.458 92 T N 2.202 116.629 114.554 -0.210 0.000 2.945 92 T HA 0.228 4.578 4.350 0.000 0.000 0.286 92 T C 0.527 175.191 174.700 -0.060 0.000 1.025 92 T CA 0.151 62.220 62.100 -0.051 0.000 1.039 92 T CB 1.212 70.071 68.868 -0.015 0.000 1.068 92 T HN 0.755 nan 8.240 nan 0.000 0.497 93 D N 0.711 121.238 120.400 0.212 0.000 2.378 93 D HA -0.082 4.558 4.640 0.000 0.000 0.222 93 D C 1.430 177.782 176.300 0.086 0.000 0.980 93 D CA 0.892 55.069 54.000 0.295 0.000 0.907 93 D CB 0.238 41.188 40.800 0.251 0.000 0.899 93 D HN 0.336 nan 8.370 nan 0.000 0.527 94 R N -0.969 119.514 120.500 -0.029 0.000 2.064 94 R HA 0.269 4.609 4.340 0.000 0.000 0.210 94 R C 0.446 176.751 176.300 0.008 0.000 1.221 94 R CA 0.354 56.398 56.100 -0.093 0.000 1.055 94 R CB 0.356 30.448 30.300 -0.347 0.000 0.946 94 R HN 0.274 nan 8.270 nan 0.000 0.459 95 H N -1.560 117.458 119.070 -0.087 0.000 2.904 95 H HA 0.078 4.634 4.556 0.000 0.000 0.223 95 H C -1.279 173.984 175.328 -0.109 0.000 1.308 95 H CA -0.932 55.073 56.048 -0.072 0.000 1.346 95 H CB 0.857 30.594 29.762 -0.041 0.000 1.783 95 H HN -0.041 nan 8.280 nan 0.000 0.402 96 R N 1.117 121.616 120.500 -0.002 0.000 2.437 96 R HA 0.566 4.907 4.340 0.000 0.000 0.310 96 R C -1.265 174.984 176.300 -0.085 0.000 0.955 96 R CA -0.604 55.431 56.100 -0.108 0.000 0.851 96 R CB 1.584 31.788 30.300 -0.160 0.000 1.161 96 R HN 0.361 nan 8.270 nan 0.000 0.446 97 I N 3.108 123.589 120.570 -0.148 0.000 2.569 97 I HA 0.489 4.659 4.170 0.000 0.000 0.296 97 I C -1.451 174.541 176.117 -0.208 0.000 1.028 97 I CA -0.438 60.822 61.300 -0.067 0.000 1.082 97 I CB 1.115 39.117 38.000 0.005 0.000 1.264 97 I HN 0.477 nan 8.210 nan 0.000 0.429 98 F N 4.117 124.062 119.950 -0.008 0.000 2.507 98 F HA 0.742 5.269 4.527 0.000 0.000 0.327 98 F C 0.944 176.773 175.800 0.048 0.000 1.068 98 F CA -0.316 57.689 58.000 0.008 0.000 0.965 98 F CB 1.766 40.749 39.000 -0.029 0.000 1.192 98 F HN 0.503 nan 8.300 nan 0.000 0.476 99 G N 0.017 109.000 108.800 0.304 0.000 2.580 99 G HA2 0.394 4.354 3.960 0.000 0.000 0.278 99 G HA3 0.394 4.354 3.960 0.000 0.000 0.278 99 G C 0.922 176.012 174.900 0.317 0.000 1.212 99 G CA -0.261 44.972 45.100 0.221 0.000 0.939 99 G HN 0.906 nan 8.290 nan 0.000 0.513 100 G N -1.334 107.599 108.800 0.222 0.000 2.484 100 G HA2 0.444 4.404 3.960 0.000 0.000 0.218 100 G HA3 0.444 4.404 3.960 0.000 0.000 0.218 100 G C 0.996 176.052 174.900 0.260 0.000 1.130 100 G CA 1.023 46.258 45.100 0.224 0.000 0.784 100 G HN 2.009 nan 8.290 nan 0.000 0.543 101 G N -2.133 106.738 108.800 0.119 0.000 2.650 101 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 101 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 101 G C -0.651 174.147 174.900 -0.169 0.000 1.205 101 G CA -0.371 44.525 45.100 -0.341 0.000 0.781 101 G HN 0.639 nan 8.290 nan 0.000 0.648 102 T N 1.498 115.936 114.554 -0.194 0.000 2.879 102 T HA 0.524 4.874 4.350 0.000 0.000 0.290 102 T C 0.158 174.849 174.700 -0.016 0.000 0.993 102 T CA -0.633 61.441 62.100 -0.043 0.000 0.975 102 T CB 1.736 70.625 68.868 0.035 0.000 0.981 102 T HN 0.739 nan 8.240 nan 0.000 0.439 103 K N 2.958 123.349 120.400 -0.016 0.000 2.297 103 K HA 0.480 4.800 4.320 0.000 0.000 0.286 103 K C -0.776 175.838 176.600 0.024 0.000 1.053 103 K CA -0.423 55.873 56.287 0.016 0.000 0.940 103 K CB 0.475 32.965 32.500 -0.017 0.000 1.019 103 K HN 0.320 nan 8.250 nan 0.000 0.475 104 V N 5.084 125.058 119.914 0.101 0.000 2.350 104 V HA 0.226 4.346 4.120 0.000 0.000 0.276 104 V C 0.075 176.202 176.094 0.053 0.000 1.028 104 V CA -0.374 61.958 62.300 0.053 0.000 0.860 104 V CB 1.327 33.186 31.823 0.060 0.000 0.990 104 V HN 0.995 nan 8.190 nan 0.000 0.453 105 T N 5.309 119.857 114.554 -0.009 0.000 2.688 105 T HA 0.709 5.059 4.350 0.000 0.000 0.249 105 T C -0.697 174.007 174.700 0.007 0.000 0.944 105 T CA -0.636 61.462 62.100 -0.004 0.000 1.058 105 T CB 1.008 69.817 68.868 -0.098 0.000 1.673 105 T HN 0.317 nan 8.240 nan 0.000 0.565 106 L N 0.701 121.983 121.223 0.098 0.000 2.441 106 L HA 0.598 4.938 4.340 0.000 0.000 0.270 106 L C 0.793 177.759 176.870 0.160 0.000 0.973 106 L CA -0.748 54.205 54.840 0.189 0.000 0.842 106 L CB 1.795 43.948 42.059 0.156 0.000 1.239 106 L HN 0.898 nan 8.230 nan 0.000 0.406 107 G N 2.191 111.111 108.800 0.199 0.000 3.159 107 G HA2 0.239 4.199 3.960 0.000 0.000 0.232 107 G HA3 0.239 4.199 3.960 0.000 0.000 0.232 107 G C 0.079 174.977 174.900 -0.003 0.000 1.116 107 G CA 0.190 45.335 45.100 0.076 0.000 0.767 107 G HN 0.616 nan 8.290 nan 0.000 0.547 108 Q N -0.617 119.186 119.800 0.005 0.000 2.630 108 Q HA 0.527 4.867 4.340 0.000 0.000 0.295 108 Q C -3.291 172.761 176.000 0.086 0.000 0.944 108 Q CA -1.818 53.949 55.803 -0.059 0.000 0.766 108 Q CB 1.414 29.997 28.738 -0.258 0.000 1.471 108 Q HN -0.065 nan 8.270 nan 0.000 0.416 109 P HA 0.205 nan 4.420 nan 0.000 0.276 109 P C -1.079 176.379 177.300 0.263 0.000 1.244 109 P CA -0.395 62.794 63.100 0.148 0.000 0.801 109 P CB 0.619 32.370 31.700 0.085 0.000 1.006 110 K N 0.620 121.173 120.400 0.254 0.000 2.485 110 K HA 0.382 4.702 4.320 0.000 0.000 0.277 110 K C 0.081 176.845 176.600 0.273 0.000 0.990 110 K CA 0.194 56.656 56.287 0.291 0.000 0.994 110 K CB 0.074 32.675 32.500 0.167 0.000 0.906 110 K HN 0.528 nan 8.250 nan 0.000 0.488 111 A N 1.907 124.930 122.820 0.338 0.000 2.343 111 A HA 0.604 4.924 4.320 0.000 0.000 0.308 111 A C -0.603 177.095 177.584 0.190 0.000 1.092 111 A CA -0.769 51.406 52.037 0.230 0.000 0.751 111 A CB 1.352 20.476 19.000 0.206 0.000 1.203 111 A HN 0.730 nan 8.150 nan 0.000 0.452 112 A N 4.139 127.041 122.820 0.137 0.000 2.371 112 A HA 0.708 5.028 4.320 0.000 0.000 0.257 112 A C -2.234 175.357 177.584 0.013 0.000 1.089 112 A CA -1.269 50.818 52.037 0.082 0.000 0.794 112 A CB -0.256 18.797 19.000 0.089 0.000 1.029 112 A HN 0.618 nan 8.150 nan 0.000 0.488 113 P HA 0.245 nan 4.420 nan 0.000 0.277 113 P C -0.626 176.684 177.300 0.016 0.000 1.240 113 P CA -0.237 62.876 63.100 0.022 0.000 0.798 113 P CB 1.056 32.688 31.700 -0.112 0.000 0.979 114 S N 0.691 116.418 115.700 0.046 0.000 2.457 114 S HA 0.380 4.850 4.470 0.000 0.000 0.289 114 S C -0.029 174.575 174.600 0.007 0.000 1.163 114 S CA -0.579 57.633 58.200 0.020 0.000 1.078 114 S CB 0.603 63.821 63.200 0.030 0.000 0.987 114 S HN 0.199 nan 8.310 nan 0.000 0.482 115 V N 3.765 123.661 119.914 -0.030 0.000 2.417 115 V HA 0.499 4.619 4.120 0.000 0.000 0.291 115 V C -0.098 175.948 176.094 -0.080 0.000 1.024 115 V CA -0.587 61.678 62.300 -0.059 0.000 0.861 115 V CB 1.726 33.490 31.823 -0.098 0.000 0.985 115 V HN 0.895 nan 8.190 nan 0.000 0.436 116 T N 6.224 120.726 114.554 -0.086 0.000 2.809 116 T HA 0.585 4.935 4.350 0.000 0.000 0.284 116 T C -0.770 173.801 174.700 -0.216 0.000 0.992 116 T CA -0.307 61.688 62.100 -0.176 0.000 0.957 116 T CB 1.433 70.211 68.868 -0.150 0.000 0.942 116 T HN 0.390 nan 8.240 nan 0.000 0.439 117 L N 4.246 125.298 121.223 -0.285 0.000 2.305 117 L HA 0.681 5.021 4.340 0.000 0.000 0.284 117 L C -1.616 175.086 176.870 -0.280 0.000 1.013 117 L CA -0.703 54.036 54.840 -0.167 0.000 0.819 117 L CB 0.264 42.282 42.059 -0.068 0.000 1.227 117 L HN 0.540 nan 8.230 nan 0.000 0.417 118 F N 6.954 126.938 119.950 0.058 0.000 2.436 118 F HA 0.614 5.141 4.527 -0.000 0.000 0.340 118 F C -1.794 174.016 175.800 0.016 0.000 1.113 118 F CA -1.657 56.365 58.000 0.037 0.000 1.022 118 F CB 1.228 40.238 39.000 0.016 0.000 1.128 118 F HN 0.446 nan 8.300 nan 0.000 0.466 119 P HA 0.251 nan 4.420 nan 0.000 0.277 119 P C -2.746 174.432 177.300 -0.203 0.000 1.271 119 P CA -1.885 61.190 63.100 -0.042 0.000 0.795 119 P CB 0.033 31.810 31.700 0.128 0.000 1.101 120 P HA 0.039 nan 4.420 nan 0.000 0.268 120 P C 0.210 177.367 177.300 -0.239 0.000 1.205 120 P CA 0.258 63.086 63.100 -0.453 0.000 0.771 120 P CB 0.026 31.271 31.700 -0.758 0.000 0.858 121 S N 0.882 116.502 115.700 -0.134 0.000 2.593 121 S HA 0.099 4.569 4.470 0.000 0.000 0.269 121 S C 1.407 175.977 174.600 -0.051 0.000 1.334 121 S CA 0.123 58.288 58.200 -0.058 0.000 1.015 121 S CB 0.354 63.523 63.200 -0.051 0.000 0.912 121 S HN 0.472 nan 8.310 nan 0.000 0.541 122 S N 0.704 116.402 115.700 -0.003 0.000 2.419 122 S HA -0.150 4.320 4.470 0.000 0.000 0.233 122 S C 1.476 176.074 174.600 -0.003 0.000 1.016 122 S CA 1.058 59.267 58.200 0.014 0.000 0.974 122 S CB -0.685 62.537 63.200 0.037 0.000 0.786 122 S HN 0.824 nan 8.310 nan 0.000 0.492 123 E N 1.393 121.584 120.200 -0.015 0.000 2.077 123 E HA -0.124 4.226 4.350 0.000 0.000 0.193 123 E C 2.168 178.749 176.600 -0.032 0.000 0.989 123 E CA 1.306 57.694 56.400 -0.020 0.000 0.800 123 E CB -0.157 29.528 29.700 -0.026 0.000 0.746 123 E HN 0.731 nan 8.360 nan 0.000 0.452 124 E N 0.049 120.218 120.200 -0.052 0.000 2.047 124 E HA -0.186 4.164 4.350 0.000 0.000 0.191 124 E C 2.061 178.623 176.600 -0.063 0.000 0.987 124 E CA 0.815 57.174 56.400 -0.069 0.000 0.799 124 E CB -0.019 29.619 29.700 -0.103 0.000 0.752 124 E HN 0.237 nan 8.360 nan 0.000 0.449 125 L N 0.754 121.940 121.223 -0.061 0.000 2.079 125 L HA -0.223 4.117 4.340 0.000 0.000 0.210 125 L C 2.633 179.503 176.870 0.000 0.000 1.081 125 L CA 1.018 55.842 54.840 -0.028 0.000 0.752 125 L CB -0.372 41.692 42.059 0.008 0.000 0.896 125 L HN 0.173 nan 8.230 nan 0.000 0.433 126 Q N -0.336 119.464 119.800 -0.000 0.000 2.369 126 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 126 Q C 1.907 177.905 176.000 -0.003 0.000 0.963 126 Q CA 1.153 56.959 55.803 0.005 0.000 0.894 126 Q CB 0.082 28.823 28.738 0.006 0.000 0.965 126 Q HN 0.518 nan 8.270 nan 0.000 0.475 127 A N 0.744 123.555 122.820 -0.015 0.000 2.337 127 A HA 0.040 4.360 4.320 0.000 0.000 0.227 127 A C 0.501 178.074 177.584 -0.019 0.000 1.259 127 A CA -0.190 51.836 52.037 -0.019 0.000 0.870 127 A CB -0.017 18.966 19.000 -0.029 0.000 0.927 127 A HN 0.363 nan 8.150 nan 0.000 0.497 128 N N -0.426 118.267 118.700 -0.012 0.000 2.754 128 N HA -0.120 4.620 4.740 0.000 0.000 0.248 128 N C -0.862 174.636 175.510 -0.019 0.000 1.093 128 N CA 1.112 54.158 53.050 -0.006 0.000 0.699 128 N CB -0.521 37.966 38.487 -0.000 0.000 1.016 128 N HN 0.583 nan 8.380 nan 0.000 0.552 129 K N -0.215 120.162 120.400 -0.039 0.000 2.482 129 K HA 0.811 5.131 4.320 0.000 0.000 0.257 129 K C -0.863 175.676 176.600 -0.101 0.000 0.969 129 K CA -0.535 55.714 56.287 -0.062 0.000 0.842 129 K CB 2.404 34.863 32.500 -0.068 0.000 1.359 129 K HN 0.132 nan 8.250 nan 0.000 0.441 130 A N 0.929 123.667 122.820 -0.137 0.000 2.465 130 A HA 0.611 4.931 4.320 0.000 0.000 0.292 130 A C -1.224 176.210 177.584 -0.249 0.000 1.041 130 A CA -0.559 51.332 52.037 -0.243 0.000 0.718 130 A CB 1.465 20.302 19.000 -0.272 0.000 1.266 130 A HN 0.490 nan 8.150 nan 0.000 0.403 131 T N 2.734 117.125 114.554 -0.272 0.000 2.928 131 T HA 0.529 4.879 4.350 0.000 0.000 0.296 131 T C -0.707 173.864 174.700 -0.215 0.000 1.000 131 T CA -0.256 61.723 62.100 -0.202 0.000 0.989 131 T CB 0.933 69.750 68.868 -0.085 0.000 1.005 131 T HN 0.492 nan 8.240 nan 0.000 0.442 132 L N 3.047 124.129 121.223 -0.235 0.000 2.289 132 L HA 0.643 4.983 4.340 0.000 0.000 0.285 132 L C -0.455 176.448 176.870 0.055 0.000 1.049 132 L CA -0.825 53.947 54.840 -0.114 0.000 0.804 132 L CB 1.334 43.300 42.059 -0.155 0.000 1.195 132 L HN 0.382 nan 8.230 nan 0.000 0.428 133 V N 2.808 122.833 119.914 0.185 0.000 2.378 133 V HA 0.227 4.347 4.120 0.000 0.000 0.288 133 V C -0.456 175.759 176.094 0.202 0.000 1.016 133 V CA -0.574 61.804 62.300 0.131 0.000 0.840 133 V CB 1.584 33.507 31.823 0.167 0.000 0.994 133 V HN 0.838 nan 8.190 nan 0.000 0.431 134 c N 7.759 126.434 118.600 0.125 0.000 2.251 134 c HA 0.685 5.255 4.570 0.000 0.000 0.323 134 c C -0.181 173.893 174.090 -0.026 0.000 1.241 134 c CA -0.600 55.755 56.329 0.043 0.000 1.601 134 c CB -0.813 41.661 42.510 -0.060 0.000 2.251 134 c HN 0.828 nan 8.230 nan 0.000 0.488 135 L N 7.511 128.745 121.223 0.017 0.000 2.287 135 L HA 0.603 4.943 4.340 0.000 0.000 0.287 135 L C -0.409 176.485 176.870 0.041 0.000 1.022 135 L CA -0.312 54.555 54.840 0.045 0.000 0.814 135 L CB 1.174 43.302 42.059 0.115 0.000 1.217 135 L HN 0.507 nan 8.230 nan 0.000 0.420 136 I N 2.218 122.836 120.570 0.081 0.000 2.362 136 I HA 0.473 4.643 4.170 0.000 0.000 0.289 136 I C 0.046 176.314 176.117 0.252 0.000 0.994 136 I CA 0.124 61.503 61.300 0.132 0.000 1.158 136 I CB 1.813 39.868 38.000 0.092 0.000 1.315 136 I HN 0.487 nan 8.210 nan 0.000 0.451 137 S N 2.849 118.686 115.700 0.228 0.000 2.569 137 S HA 0.393 4.863 4.470 0.000 0.000 0.280 137 S C -0.548 174.146 174.600 0.158 0.000 1.111 137 S CA -0.434 57.862 58.200 0.160 0.000 0.887 137 S CB 1.449 64.700 63.200 0.084 0.000 1.095 137 S HN 0.772 nan 8.310 nan 0.000 0.476 138 D N 0.746 121.167 120.400 0.036 0.000 2.723 138 D HA -0.163 4.477 4.640 0.000 0.000 0.236 138 D C -0.641 175.713 176.300 0.089 0.000 1.138 138 D CA 1.222 55.233 54.000 0.019 0.000 0.676 138 D CB -1.326 39.493 40.800 0.032 0.000 1.069 138 D HN 0.390 nan 8.370 nan 0.000 0.430 139 F N -1.209 118.758 119.950 0.028 0.000 2.458 139 F HA 0.728 5.255 4.527 0.000 0.000 0.330 139 F C -0.542 175.369 175.800 0.185 0.000 1.082 139 F CA -1.323 56.629 58.000 -0.081 0.000 0.995 139 F CB 1.278 40.020 39.000 -0.430 0.000 1.170 139 F HN -0.065 nan 8.300 nan 0.000 0.478 140 Y N 2.776 123.226 120.300 0.250 0.000 2.399 140 Y HA 0.517 5.067 4.550 0.000 0.000 0.327 140 Y C -3.112 173.052 175.900 0.441 0.000 1.111 140 Y CA -2.895 55.405 58.100 0.333 0.000 1.047 140 Y CB 2.287 40.886 38.460 0.232 0.000 1.259 140 Y HN 0.442 nan 8.280 nan 0.000 0.434 141 P HA 0.176 nan 4.420 nan 0.000 0.269 141 P C 0.087 177.382 177.300 -0.009 0.000 1.215 141 P CA 0.141 62.939 63.100 -0.503 0.000 0.780 141 P CB 0.789 32.235 31.700 -0.424 0.000 0.898 142 G N 1.278 109.795 108.800 -0.471 0.000 3.090 142 G HA2 0.405 4.365 3.960 0.000 0.000 0.259 142 G HA3 0.405 4.365 3.960 0.000 0.000 0.259 142 G C -0.198 174.598 174.900 -0.175 0.000 0.797 142 G CA 0.142 44.715 45.100 -0.878 0.000 2.032 142 G HN 0.663 nan 8.290 nan 0.000 0.614 143 A N 0.372 123.316 122.820 0.206 0.000 2.480 143 A HA 0.691 5.011 4.320 0.000 0.000 0.289 143 A C -0.612 177.009 177.584 0.062 0.000 1.044 143 A CA -0.342 51.761 52.037 0.109 0.000 0.761 143 A CB 1.294 20.296 19.000 0.004 0.000 1.289 143 A HN 1.376 nan 8.150 nan 0.000 0.401 144 V N -0.794 119.082 119.914 -0.062 0.000 3.130 144 V HA 0.954 5.074 4.120 0.000 0.000 0.310 144 V C -0.172 175.865 176.094 -0.094 0.000 1.158 144 V CA -0.257 61.931 62.300 -0.186 0.000 1.029 144 V CB 1.586 33.089 31.823 -0.534 0.000 1.057 144 V HN 1.429 nan 8.190 nan 0.000 0.436 145 T N 1.352 115.850 114.554 -0.092 0.000 2.770 145 T HA 0.685 5.035 4.350 0.000 0.000 0.283 145 T C -0.821 173.832 174.700 -0.079 0.000 0.988 145 T CA -0.347 61.721 62.100 -0.052 0.000 0.957 145 T CB 0.895 69.747 68.868 -0.026 0.000 0.930 145 T HN 0.954 nan 8.240 nan 0.000 0.443 146 V N 4.520 124.404 119.914 -0.050 0.000 2.384 146 V HA 0.814 4.934 4.120 0.000 0.000 0.287 146 V C 0.355 176.420 176.094 -0.048 0.000 1.020 146 V CA -0.877 61.367 62.300 -0.093 0.000 0.850 146 V CB 0.875 32.662 31.823 -0.061 0.000 0.987 146 V HN 1.159 nan 8.190 nan 0.000 0.436 147 A N 4.590 127.330 122.820 -0.133 0.000 2.355 147 A HA 0.862 5.182 4.320 0.000 0.000 0.317 147 A C -1.530 175.973 177.584 -0.134 0.000 1.094 147 A CA -0.548 51.467 52.037 -0.037 0.000 0.764 147 A CB 0.980 19.970 19.000 -0.015 0.000 1.230 147 A HN 0.780 nan 8.150 nan 0.000 0.448 148 W N 1.297 122.619 121.300 0.037 0.000 2.570 148 W HA 0.663 5.323 4.660 -0.000 0.000 0.337 148 W C -0.012 176.536 176.519 0.049 0.000 1.067 148 W CA -0.240 57.140 57.345 0.058 0.000 1.229 148 W CB 1.979 31.487 29.460 0.080 0.000 1.355 148 W HN 0.551 nan 8.180 nan 0.000 0.555 149 K N 1.874 122.455 120.400 0.302 0.000 2.468 149 K HA 0.735 5.055 4.320 0.000 0.000 0.252 149 K C -0.964 175.678 176.600 0.070 0.000 0.932 149 K CA -0.991 55.379 56.287 0.137 0.000 0.794 149 K CB 2.152 34.684 32.500 0.053 0.000 1.241 149 K HN 0.420 nan 8.250 nan 0.000 0.428 150 A N 3.362 126.108 122.820 -0.123 0.000 2.253 150 A HA 0.456 4.776 4.320 0.000 0.000 0.316 150 A C -0.159 177.208 177.584 -0.362 0.000 1.327 150 A CA -0.154 51.528 52.037 -0.593 0.000 0.917 150 A CB -0.020 18.518 19.000 -0.770 0.000 1.162 150 A HN 0.894 nan 8.150 nan 0.000 0.535 151 D N 1.308 121.510 120.400 -0.330 0.000 4.352 151 D HA -0.270 4.370 4.640 0.000 0.000 0.135 151 D C 1.509 177.768 176.300 -0.068 0.000 0.758 151 D CA 2.691 56.619 54.000 -0.120 0.000 1.133 151 D CB -1.296 39.500 40.800 -0.007 0.000 0.571 151 D HN 0.946 nan 8.370 nan 0.000 0.555 152 S N -0.793 114.889 115.700 -0.031 0.000 2.520 152 S HA 0.255 4.725 4.470 0.000 0.000 0.219 152 S C 0.579 175.178 174.600 -0.003 0.000 1.028 152 S CA 0.507 58.699 58.200 -0.014 0.000 0.921 152 S CB 0.383 63.578 63.200 -0.008 0.000 0.844 152 S HN 0.461 nan 8.310 nan 0.000 0.495 153 S N 4.261 119.962 115.700 0.000 0.000 2.548 153 S HA 0.509 4.979 4.470 0.000 0.000 0.277 153 S C -2.658 171.956 174.600 0.023 0.000 1.315 153 S CA -1.230 56.980 58.200 0.016 0.000 1.050 153 S CB 0.346 63.564 63.200 0.030 0.000 0.918 153 S HN 0.301 nan 8.310 nan 0.000 0.497 154 P HA 0.332 nan 4.420 nan 0.000 0.277 154 P C -0.765 176.585 177.300 0.083 0.000 1.240 154 P CA -0.611 62.532 63.100 0.072 0.000 0.798 154 P CB 0.820 32.561 31.700 0.068 0.000 0.979 155 V N -0.396 119.594 119.914 0.127 0.000 2.443 155 V HA 0.424 4.544 4.120 0.000 0.000 0.293 155 V C 0.678 176.848 176.094 0.126 0.000 1.021 155 V CA -0.470 61.900 62.300 0.116 0.000 0.848 155 V CB 1.783 33.673 31.823 0.111 0.000 0.998 155 V HN 0.393 nan 8.190 nan 0.000 0.424 156 K N 2.669 123.123 120.400 0.091 0.000 2.348 156 K HA 0.435 4.755 4.320 0.000 0.000 0.194 156 K C 0.974 177.605 176.600 0.052 0.000 1.052 156 K CA 0.761 57.099 56.287 0.085 0.000 1.004 156 K CB 1.103 33.650 32.500 0.079 0.000 0.873 156 K HN 0.875 nan 8.250 nan 0.000 0.523 157 A N 0.646 123.488 122.820 0.037 0.000 2.388 157 A HA 0.464 4.784 4.320 0.000 0.000 0.257 157 A C 0.985 178.557 177.584 -0.019 0.000 1.095 157 A CA 0.636 52.683 52.037 0.016 0.000 0.791 157 A CB -0.069 18.945 19.000 0.023 0.000 1.029 157 A HN 0.463 nan 8.150 nan 0.000 0.489 158 G N 0.696 109.477 108.800 -0.031 0.000 2.155 158 G HA2 -0.150 3.810 3.960 0.000 0.000 0.257 158 G HA3 -0.150 3.810 3.960 0.000 0.000 0.257 158 G C 0.111 174.943 174.900 -0.113 0.000 0.983 158 G CA 0.248 45.306 45.100 -0.069 0.000 0.676 158 G HN 1.342 nan 8.290 nan 0.000 0.528 159 V N 0.937 120.805 119.914 -0.077 0.000 2.439 159 V HA 0.610 4.731 4.120 0.000 0.000 0.282 159 V C -0.141 175.974 176.094 0.035 0.000 1.039 159 V CA -0.512 61.747 62.300 -0.069 0.000 0.913 159 V CB 1.710 33.540 31.823 0.011 0.000 0.983 159 V HN 0.292 nan 8.190 nan 0.000 0.460 160 E N 2.840 123.096 120.200 0.093 0.000 2.265 160 E HA 0.439 4.789 4.350 0.000 0.000 0.262 160 E C -0.951 175.802 176.600 0.255 0.000 0.889 160 E CA -0.399 56.088 56.400 0.146 0.000 0.789 160 E CB 2.244 32.005 29.700 0.101 0.000 1.221 160 E HN 0.635 nan 8.360 nan 0.000 0.414 161 T N 1.488 116.171 114.554 0.215 0.000 2.807 161 T HA 0.395 4.745 4.350 0.000 0.000 0.279 161 T C 0.366 175.179 174.700 0.188 0.000 0.993 161 T CA -0.732 61.499 62.100 0.219 0.000 0.970 161 T CB 1.440 70.422 68.868 0.191 0.000 0.950 161 T HN 0.462 nan 8.240 nan 0.000 0.441 162 T N 0.468 115.141 114.554 0.199 0.000 2.849 162 T HA 0.371 4.721 4.350 0.000 0.000 0.284 162 T C 0.354 175.150 174.700 0.159 0.000 1.004 162 T CA -0.605 61.599 62.100 0.173 0.000 1.021 162 T CB 0.435 69.413 68.868 0.184 0.000 1.013 162 T HN 0.407 nan 8.240 nan 0.000 0.527 163 T N 4.140 118.778 114.554 0.141 0.000 2.851 163 T HA 0.365 4.715 4.350 0.000 0.000 0.298 163 T C -2.240 172.561 174.700 0.169 0.000 0.977 163 T CA -0.591 61.593 62.100 0.139 0.000 1.126 163 T CB 0.422 69.358 68.868 0.113 0.000 0.916 163 T HN 0.549 nan 8.240 nan 0.000 0.529 164 P HA 0.186 nan 4.420 nan 0.000 0.266 164 P C -0.893 176.564 177.300 0.261 0.000 1.195 164 P CA -0.106 63.138 63.100 0.241 0.000 0.768 164 P CB 0.459 32.294 31.700 0.226 0.000 0.838 165 S N 2.060 117.901 115.700 0.234 0.000 2.500 165 S HA 0.307 4.777 4.470 0.000 0.000 0.301 165 S C -0.381 174.234 174.600 0.026 0.000 1.092 165 S CA -0.931 57.367 58.200 0.163 0.000 1.030 165 S CB 1.336 64.586 63.200 0.083 0.000 1.031 165 S HN 0.284 nan 8.310 nan 0.000 0.483 166 K N 2.730 123.049 120.400 -0.134 0.000 2.378 166 K HA 0.126 4.446 4.320 0.000 0.000 0.288 166 K C 0.182 176.611 176.600 -0.286 0.000 1.057 166 K CA 0.041 56.019 56.287 -0.515 0.000 0.971 166 K CB 0.389 32.612 32.500 -0.462 0.000 0.975 166 K HN 0.651 nan 8.250 nan 0.000 0.475 167 Q N 0.900 120.519 119.800 -0.302 0.000 2.397 167 Q HA 0.098 4.438 4.340 0.000 0.000 0.193 167 Q C 0.530 176.433 176.000 -0.163 0.000 1.083 167 Q CA -0.443 55.254 55.803 -0.177 0.000 1.108 167 Q CB 0.376 29.024 28.738 -0.150 0.000 1.172 167 Q HN 0.551 nan 8.270 nan 0.000 0.617 171 N N -0.633 117.951 118.700 -0.194 0.000 2.972 171 N HA -0.168 4.572 4.740 0.000 0.000 0.225 171 N C -0.704 174.603 175.510 -0.339 0.000 0.883 171 N CA 1.360 54.254 53.050 -0.260 0.000 1.010 171 N CB -0.580 37.773 38.487 -0.223 0.000 1.052 171 N HN 0.551 nan 8.380 nan 0.000 0.598 172 K N -0.480 119.757 120.400 -0.272 0.000 2.209 172 K HA 0.464 4.784 4.320 0.000 0.000 0.238 172 K C -0.338 176.019 176.600 -0.405 0.000 1.028 172 K CA -0.203 55.970 56.287 -0.190 0.000 0.935 172 K CB 0.499 32.963 32.500 -0.060 0.000 1.162 172 K HN 0.014 nan 8.250 nan 0.000 0.485 173 Y N -0.606 119.471 120.300 -0.372 0.000 2.549 173 Y HA 0.589 5.139 4.550 0.000 0.000 0.339 173 Y C -0.259 175.166 175.900 -0.792 0.000 1.053 173 Y CA -1.058 56.658 58.100 -0.640 0.000 1.105 173 Y CB 2.167 40.096 38.460 -0.884 0.000 1.258 173 Y HN 0.520 nan 8.280 nan 0.000 0.478 174 A N 1.151 123.800 122.820 -0.286 0.000 2.414 174 A HA 0.969 5.289 4.320 0.000 0.000 0.306 174 A C -1.318 176.354 177.584 0.145 0.000 1.054 174 A CA -0.290 51.728 52.037 -0.031 0.000 0.724 174 A CB 1.242 20.247 19.000 0.009 0.000 1.267 174 A HN 0.953 nan 8.150 nan 0.000 0.418 175 A N 0.612 123.608 122.820 0.294 0.000 2.602 175 A HA 0.949 5.269 4.320 0.000 0.000 0.290 175 A C -0.419 177.274 177.584 0.182 0.000 1.114 175 A CA 0.090 52.291 52.037 0.273 0.000 0.683 175 A CB 1.255 20.480 19.000 0.375 0.000 1.281 175 A HN 2.311 nan 8.150 nan 0.000 0.416 176 S N -0.440 115.346 115.700 0.143 0.000 2.541 176 S HA 0.840 5.310 4.470 0.000 0.000 0.271 176 S C -0.742 173.877 174.600 0.031 0.000 1.133 176 S CA -0.337 57.884 58.200 0.035 0.000 0.876 176 S CB 1.599 64.805 63.200 0.009 0.000 1.105 176 S HN 1.761 nan 8.310 nan 0.000 0.470 177 S N 0.795 116.448 115.700 -0.078 0.000 2.547 177 S HA 0.755 5.225 4.470 0.000 0.000 0.281 177 S C -2.057 172.553 174.600 0.018 0.000 1.118 177 S CA -0.541 57.745 58.200 0.143 0.000 0.947 177 S CB 0.653 64.071 63.200 0.364 0.000 1.053 177 S HN 0.628 nan 8.310 nan 0.000 0.482 178 Y N 2.666 123.085 120.300 0.198 0.000 2.409 178 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 178 Y C -0.464 175.209 175.900 -0.378 0.000 0.973 178 Y CA -0.983 57.098 58.100 -0.032 0.000 1.064 178 Y CB 1.712 40.149 38.460 -0.038 0.000 1.207 178 Y HN 0.531 nan 8.280 nan 0.000 0.452 179 L N 2.710 123.582 121.223 -0.586 0.000 2.318 179 L HA 0.581 4.921 4.340 0.000 0.000 0.277 179 L C -0.740 175.882 176.870 -0.413 0.000 1.008 179 L CA -0.220 54.150 54.840 -0.783 0.000 0.846 179 L CB 1.024 42.208 42.059 -1.459 0.000 1.220 179 L HN 0.527 nan 8.230 nan 0.000 0.423 180 S N 5.828 121.375 115.700 -0.254 0.000 2.489 180 S HA 0.751 5.221 4.470 0.000 0.000 0.277 180 S C -0.276 174.231 174.600 -0.155 0.000 1.230 180 S CA -0.337 57.757 58.200 -0.177 0.000 1.053 180 S CB 0.515 63.643 63.200 -0.120 0.000 0.955 180 S HN 0.553 nan 8.310 nan 0.000 0.488 181 L N 1.691 122.828 121.223 -0.143 0.000 2.303 181 L HA 0.609 4.949 4.340 0.000 0.000 0.256 181 L C 0.455 177.301 176.870 -0.039 0.000 1.034 181 L CA -1.106 53.688 54.840 -0.076 0.000 0.832 181 L CB 2.072 44.079 42.059 -0.086 0.000 1.403 181 L HN 0.594 nan 8.230 nan 0.000 0.419 182 T N -3.526 111.040 114.554 0.020 0.000 2.913 182 T HA 0.318 4.668 4.350 0.000 0.000 0.287 182 T C -2.156 172.591 174.700 0.079 0.000 1.008 182 T CA -1.753 60.368 62.100 0.035 0.000 1.067 182 T CB 1.474 70.371 68.868 0.049 0.000 0.996 182 T HN 0.308 nan 8.240 nan 0.000 0.513 183 P HA -0.042 nan 4.420 nan 0.000 0.219 183 P C 1.022 178.451 177.300 0.214 0.000 1.146 183 P CA 0.870 64.058 63.100 0.148 0.000 0.808 183 P CB 0.092 31.852 31.700 0.100 0.000 0.779 184 E N -0.344 119.945 120.200 0.148 0.000 2.047 184 E HA -0.162 4.188 4.350 0.000 0.000 0.191 184 E C 2.171 178.875 176.600 0.172 0.000 0.987 184 E CA 1.139 57.617 56.400 0.130 0.000 0.799 184 E CB -0.857 28.896 29.700 0.088 0.000 0.752 184 E HN 0.362 nan 8.360 nan 0.000 0.449 185 Q N -0.296 119.628 119.800 0.206 0.000 2.084 185 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 185 Q C 2.004 178.278 176.000 0.456 0.000 0.978 185 Q CA 1.313 57.297 55.803 0.302 0.000 0.844 185 Q CB -0.415 28.476 28.738 0.255 0.000 0.898 185 Q HN 0.510 nan 8.270 nan 0.000 0.426 186 W N 1.941 123.334 121.300 0.155 0.000 2.338 186 W HA -0.219 4.441 4.660 0.000 0.000 0.304 186 W C 1.026 177.700 176.519 0.260 0.000 1.212 186 W CA 1.275 58.691 57.345 0.118 0.000 1.264 186 W CB 0.067 29.498 29.460 -0.049 0.000 1.142 186 W HN 0.039 nan 8.180 nan 0.000 0.512 187 K N 0.198 120.625 120.400 0.045 0.000 2.365 187 K HA -0.010 4.310 4.320 0.000 0.000 0.197 187 K C 2.115 178.688 176.600 -0.043 0.000 1.042 187 K CA 0.969 57.190 56.287 -0.110 0.000 0.987 187 K CB -0.026 32.477 32.500 0.005 0.000 0.779 187 K HN -0.091 nan 8.250 nan 0.000 0.484 188 S N 0.101 115.833 115.700 0.053 0.000 2.428 188 S HA -0.030 4.440 4.470 0.000 0.000 0.230 188 S C 0.196 174.668 174.600 -0.213 0.000 1.014 188 S CA 0.864 59.030 58.200 -0.056 0.000 0.957 188 S CB -0.081 63.090 63.200 -0.048 0.000 0.784 188 S HN 0.337 nan 8.310 nan 0.000 0.499 189 H N -0.663 118.376 119.070 -0.052 0.000 2.533 189 H HA 0.573 5.129 4.556 0.000 0.000 0.343 189 H C 1.116 176.329 175.328 -0.191 0.000 1.160 189 H CA 0.100 56.055 56.048 -0.156 0.000 1.218 189 H CB 0.775 30.333 29.762 -0.340 0.000 1.566 189 H HN -0.017 nan 8.280 nan 0.000 0.522 190 K N 1.086 121.451 120.400 -0.059 0.000 2.148 190 K HA 0.081 4.401 4.320 0.000 0.000 0.204 190 K C 0.779 177.321 176.600 -0.097 0.000 1.050 190 K CA 1.560 57.797 56.287 -0.084 0.000 0.942 190 K CB -0.240 32.223 32.500 -0.061 0.000 0.724 190 K HN 0.726 nan 8.250 nan 0.000 0.446 191 S N -2.829 112.794 115.700 -0.128 0.000 2.615 191 S HA 0.712 5.182 4.470 0.000 0.000 0.269 191 S C -1.476 172.984 174.600 -0.233 0.000 1.161 191 S CA -0.934 57.220 58.200 -0.077 0.000 0.817 191 S CB 0.819 64.005 63.200 -0.024 0.000 1.131 191 S HN 0.315 nan 8.310 nan 0.000 0.467 192 Y N -0.190 120.180 120.300 0.117 0.000 2.492 192 Y HA 0.722 5.272 4.550 0.000 0.000 0.346 192 Y C -0.084 175.938 175.900 0.203 0.000 0.997 192 Y CA -0.471 57.752 58.100 0.205 0.000 1.025 192 Y CB 2.827 41.506 38.460 0.365 0.000 1.263 192 Y HN 0.845 nan 8.280 nan 0.000 0.454 193 S N 1.207 117.097 115.700 0.316 0.000 2.542 193 S HA 0.490 4.960 4.470 0.000 0.000 0.293 193 S C -1.530 173.048 174.600 -0.036 0.000 1.089 193 S CA -0.673 57.602 58.200 0.125 0.000 0.961 193 S CB 1.778 64.996 63.200 0.030 0.000 1.062 193 S HN 0.734 nan 8.310 nan 0.000 0.483 194 c N 3.473 121.866 118.600 -0.346 0.000 2.281 194 c HA 0.571 5.141 4.570 0.000 0.000 0.323 194 c C -0.277 173.534 174.090 -0.464 0.000 1.270 194 c CA -0.292 55.525 56.329 -0.853 0.000 1.559 194 c CB -0.309 41.590 42.510 -1.019 0.000 2.239 194 c HN 0.906 nan 8.230 nan 0.000 0.488 195 Q N 4.738 124.293 119.800 -0.409 0.000 2.348 195 Q HA 0.625 4.965 4.340 0.000 0.000 0.265 195 Q C -1.412 174.449 176.000 -0.232 0.000 0.998 195 Q CA -0.339 55.321 55.803 -0.239 0.000 0.831 195 Q CB 1.575 30.222 28.738 -0.151 0.000 1.251 195 Q HN 0.720 nan 8.270 nan 0.000 0.456 196 V N 3.554 123.352 119.914 -0.194 0.000 2.384 196 V HA 0.410 4.530 4.120 0.000 0.000 0.287 196 V C -0.248 175.767 176.094 -0.131 0.000 1.020 196 V CA -0.568 61.623 62.300 -0.181 0.000 0.850 196 V CB 1.769 33.466 31.823 -0.210 0.000 0.987 196 V HN 0.765 nan 8.190 nan 0.000 0.436 197 T N 4.619 119.105 114.554 -0.113 0.000 2.771 197 T HA 0.468 4.818 4.350 0.000 0.000 0.281 197 T C -0.680 173.988 174.700 -0.053 0.000 0.982 197 T CA -0.265 61.792 62.100 -0.073 0.000 0.978 197 T CB 0.416 69.247 68.868 -0.062 0.000 0.930 197 T HN 0.768 nan 8.240 nan 0.000 0.447 198 H N 2.977 121.959 119.070 -0.146 0.000 3.018 198 H HA 0.140 4.696 4.556 0.000 0.000 0.334 198 H C -0.536 174.739 175.328 -0.088 0.000 0.983 198 H CA -0.391 55.567 56.048 -0.151 0.000 1.363 198 H CB 0.824 30.469 29.762 -0.194 0.000 1.668 198 H HN 0.699 nan 8.280 nan 0.000 0.513 199 E N 3.051 122.975 120.200 -0.460 0.000 2.252 199 E HA -0.200 4.150 4.350 0.000 0.000 0.218 199 E C 0.675 177.181 176.600 -0.156 0.000 1.253 199 E CA 1.242 57.441 56.400 -0.335 0.000 0.705 199 E CB -1.587 27.854 29.700 -0.431 0.000 1.172 199 E HN 1.155 nan 8.360 nan 0.000 0.369 204 T N 2.509 117.048 114.554 -0.026 0.000 2.861 204 T HA 0.683 5.033 4.350 0.000 0.000 0.287 204 T C -0.888 173.785 174.700 -0.046 0.000 1.003 204 T CA -0.646 61.429 62.100 -0.042 0.000 0.977 204 T CB 1.570 70.411 68.868 -0.046 0.000 0.996 204 T HN 0.914 nan 8.240 nan 0.000 0.448 205 V N 2.574 122.449 119.914 -0.065 0.000 2.448 205 V HA 0.587 4.707 4.120 0.000 0.000 0.295 205 V C -0.159 175.877 176.094 -0.096 0.000 1.025 205 V CA -0.803 61.455 62.300 -0.071 0.000 0.859 205 V CB 1.679 33.459 31.823 -0.071 0.000 0.988 205 V HN 0.932 nan 8.190 nan 0.000 0.431 206 E N 4.176 124.325 120.200 -0.084 0.000 2.218 206 E HA 0.474 4.824 4.350 0.000 0.000 0.263 206 E C -1.175 175.376 176.600 -0.082 0.000 0.879 206 E CA -0.827 55.515 56.400 -0.097 0.000 0.762 206 E CB 1.284 30.939 29.700 -0.075 0.000 1.166 206 E HN 0.513 nan 8.360 nan 0.000 0.415 207 K N 2.564 122.903 120.400 -0.102 0.000 2.156 207 K HA 0.481 4.801 4.320 0.000 0.000 0.254 207 K C -0.760 175.820 176.600 -0.033 0.000 0.950 207 K CA -0.731 55.514 56.287 -0.070 0.000 0.849 207 K CB 2.065 34.511 32.500 -0.090 0.000 1.100 207 K HN 0.466 nan 8.250 nan 0.000 0.434 208 T N 0.839 115.398 114.554 0.008 0.000 2.876 208 T HA 0.495 4.845 4.350 0.000 0.000 0.289 208 T C -0.535 174.226 174.700 0.101 0.000 1.014 208 T CA -0.785 61.353 62.100 0.063 0.000 0.986 208 T CB 1.579 70.471 68.868 0.040 0.000 1.021 208 T HN 0.407 nan 8.240 nan 0.000 0.458 209 V N -0.346 119.684 119.914 0.193 0.000 2.823 209 V HA 1.040 5.160 4.120 0.000 0.000 0.312 209 V C -0.608 175.646 176.094 0.267 0.000 1.072 209 V CA -1.334 61.117 62.300 0.251 0.000 0.937 209 V CB 1.492 33.519 31.823 0.339 0.000 1.013 209 V HN 1.104 nan 8.190 nan 0.000 0.430 210 A N 4.075 127.009 122.820 0.189 0.000 2.355 210 A HA 0.909 5.229 4.320 0.000 0.000 0.317 210 A C -1.492 176.051 177.584 -0.068 0.000 1.094 210 A CA -1.869 50.184 52.037 0.027 0.000 0.764 210 A CB 1.598 20.602 19.000 0.006 0.000 1.230 210 A HN 0.706 nan 8.150 nan 0.000 0.448 211 P HA -0.139 nan 4.420 nan 0.000 0.218 211 P C 0.704 177.981 177.300 -0.039 0.000 1.147 211 P CA 1.701 64.433 63.100 -0.613 0.000 0.827 211 P CB -0.498 30.568 31.700 -1.055 0.000 0.778 212 T N -1.966 112.565 114.554 -0.040 0.000 2.782 212 T HA 0.615 4.965 4.350 0.000 0.000 0.298 212 T C 0.097 174.839 174.700 0.071 0.000 0.944 212 T CA -0.254 61.861 62.100 0.026 0.000 1.001 212 T CB 0.401 69.266 68.868 -0.006 0.000 0.932 212 T HN 0.345 nan 8.240 nan 0.000 0.524 213 E N 0.000 120.266 120.200 0.111 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.468 56.400 0.114 0.000 0.976 213 E CB 0.000 29.791 29.700 0.152 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440