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 1igo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTITSNQTGT HDGYDYELWK DSGNTSMTLN SGGAFSAQWS NIGNALFRKG DATA SEQUENCE KKFDSTKTHS QLGNISINYN ATFNPGGNSY LCVYGWTKDP LTEYYIVDNW DATA SEQUENCE GTYRPTGTPK GTFTVDGGTY DIYETTRINQ PSIIGIATFK QYWSVRQTKR DATA SEQUENCE TSGTVSVSEH FKKWESLGMP MGKMYETALT VEGYQSNGSA NVTANVLTIG DATA SEQUENCE GKPL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.660 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 T N 3.942 118.476 114.554 -0.033 0.000 2.792 3 T HA 0.701 5.052 4.350 0.000 0.000 0.280 3 T C 0.258 174.955 174.700 -0.005 0.000 0.990 3 T CA -0.733 61.352 62.100 -0.025 0.000 0.960 3 T CB 0.429 69.293 68.868 -0.007 0.000 0.939 3 T HN 0.868 nan 8.240 nan 0.000 0.439 4 I N 0.320 120.894 120.570 0.006 0.000 2.693 4 I HA 0.723 4.893 4.170 0.000 0.000 0.303 4 I C 0.766 176.929 176.117 0.077 0.000 1.025 4 I CA -1.022 60.304 61.300 0.043 0.000 1.086 4 I CB 2.306 40.341 38.000 0.059 0.000 1.268 4 I HN 0.627 nan 8.210 nan 0.000 0.440 5 T N -1.150 113.450 114.554 0.077 0.000 3.016 5 T HA 0.285 4.635 4.350 0.000 0.000 0.271 5 T C 0.470 175.216 174.700 0.077 0.000 0.968 5 T CA 0.246 62.398 62.100 0.086 0.000 0.891 5 T CB -0.284 68.619 68.868 0.058 0.000 1.149 5 T HN 0.805 nan 8.240 nan 0.000 0.524 6 S N 0.965 116.703 115.700 0.064 0.000 2.632 6 S HA 0.608 5.078 4.470 0.000 0.000 0.289 6 S C -0.884 173.739 174.600 0.038 0.000 1.115 6 S CA -1.021 57.197 58.200 0.031 0.000 0.889 6 S CB 0.775 63.987 63.200 0.020 0.000 1.116 6 S HN 0.074 nan 8.310 nan 0.000 0.486 7 N N 2.057 120.755 118.700 -0.003 0.000 2.223 7 N HA 0.051 4.791 4.740 0.000 0.000 0.271 7 N C -0.333 175.225 175.510 0.080 0.000 1.315 7 N CA 0.823 53.890 53.050 0.029 0.000 0.835 7 N CB -0.295 38.208 38.487 0.027 0.000 1.066 7 N HN 0.711 nan 8.380 nan 0.000 0.486 8 Q N 0.878 120.746 119.800 0.114 0.000 2.438 8 Q HA 0.395 4.736 4.340 0.000 0.000 0.272 8 Q C -1.614 174.431 176.000 0.076 0.000 0.994 8 Q CA -0.590 55.288 55.803 0.125 0.000 0.887 8 Q CB 1.450 30.309 28.738 0.201 0.000 1.432 8 Q HN 0.500 nan 8.270 nan 0.000 0.392 9 T N 0.851 115.363 114.554 -0.071 0.000 2.900 9 T HA 0.923 5.273 4.350 0.000 0.000 0.295 9 T C -0.598 173.781 174.700 -0.535 0.000 1.044 9 T CA -0.020 61.874 62.100 -0.342 0.000 0.995 9 T CB 1.755 70.506 68.868 -0.196 0.000 1.072 9 T HN 0.843 nan 8.240 nan 0.000 0.473 10 G N 0.623 108.823 108.800 -0.999 0.000 2.364 10 G HA2 0.540 4.500 3.960 0.000 0.000 0.286 10 G HA3 0.540 4.500 3.960 0.000 0.000 0.286 10 G C -1.600 173.016 174.900 -0.474 0.000 1.241 10 G CA -0.576 44.158 45.100 -0.611 0.000 0.887 10 G HN 0.731 nan 8.290 nan 0.000 0.484 11 T N 0.521 115.078 114.554 0.006 0.000 2.848 11 T HA 0.623 4.973 4.350 0.000 0.000 0.285 11 T C -1.415 173.531 174.700 0.410 0.000 0.995 11 T CA -0.403 61.801 62.100 0.172 0.000 0.970 11 T CB 1.303 70.206 68.868 0.058 0.000 0.976 11 T HN 0.657 nan 8.240 nan 0.000 0.441 12 H N 3.113 122.399 119.070 0.361 0.000 2.823 12 H HA 0.239 4.796 4.556 0.001 0.000 0.332 12 H C -0.527 174.931 175.328 0.216 0.000 0.980 12 H CA -0.219 55.980 56.048 0.251 0.000 1.286 12 H CB 1.010 30.863 29.762 0.152 0.000 1.541 12 H HN 0.717 nan 8.280 nan 0.000 0.521 13 D N 3.998 124.330 120.400 -0.114 0.000 2.689 13 D HA -0.181 4.459 4.640 0.000 0.000 0.237 13 D C 1.232 177.653 176.300 0.201 0.000 1.148 13 D CA 2.211 56.210 54.000 -0.002 0.000 0.656 13 D CB -1.286 39.512 40.800 -0.003 0.000 1.050 13 D HN 1.173 nan 8.370 nan 0.000 0.426 14 G N -1.117 107.770 108.800 0.145 0.000 2.284 14 G HA2 -0.358 3.602 3.960 0.000 0.000 0.247 14 G HA3 -0.358 3.602 3.960 0.000 0.000 0.247 14 G C 0.145 175.052 174.900 0.011 0.000 1.012 14 G CA 0.438 45.592 45.100 0.089 0.000 0.618 14 G HN 0.453 nan 8.290 nan 0.000 0.521 15 Y N 1.946 122.315 120.300 0.115 0.000 2.361 15 Y HA 0.538 5.088 4.550 0.000 0.000 0.332 15 Y C 0.081 176.053 175.900 0.120 0.000 1.101 15 Y CA -1.192 56.976 58.100 0.115 0.000 1.137 15 Y CB 1.180 39.737 38.460 0.162 0.000 1.207 15 Y HN 0.011 nan 8.280 nan 0.000 0.463 16 D N 3.261 123.722 120.400 0.102 0.000 2.325 16 D HA 0.083 4.724 4.640 0.000 0.000 0.251 16 D C -0.628 175.710 176.300 0.063 0.000 1.196 16 D CA 0.205 54.204 54.000 -0.002 0.000 0.866 16 D CB 0.359 41.074 40.800 -0.142 0.000 1.101 16 D HN 0.477 nan 8.370 nan 0.000 0.476 17 Y N -0.257 120.061 120.300 0.030 0.000 2.567 17 Y HA 0.701 5.251 4.550 0.000 0.000 0.333 17 Y C -0.383 175.498 175.900 -0.031 0.000 1.106 17 Y CA -1.292 56.794 58.100 -0.025 0.000 1.157 17 Y CB 1.452 39.895 38.460 -0.029 0.000 1.277 17 Y HN 0.271 nan 8.280 nan 0.000 0.490 18 E N 2.790 123.059 120.200 0.114 0.000 2.388 18 E HA 0.421 4.772 4.350 0.000 0.000 0.289 18 E C -2.524 174.143 176.600 0.113 0.000 0.944 18 E CA -0.764 55.678 56.400 0.068 0.000 0.792 18 E CB 1.953 31.645 29.700 -0.013 0.000 1.239 18 E HN 0.965 nan 8.360 nan 0.000 0.412 19 L N 5.559 126.871 121.223 0.148 0.000 2.313 19 L HA 0.753 5.093 4.340 0.000 0.000 0.283 19 L C -1.672 175.217 176.870 0.032 0.000 1.013 19 L CA -0.551 54.327 54.840 0.063 0.000 0.816 19 L CB 0.718 42.885 42.059 0.179 0.000 1.236 19 L HN 0.768 nan 8.230 nan 0.000 0.419 20 W N 7.149 128.275 121.300 -0.289 0.000 3.138 20 W HA 0.599 5.259 4.660 0.000 0.000 0.331 20 W C -1.637 174.719 176.519 -0.272 0.000 1.166 20 W CA -0.658 56.560 57.345 -0.211 0.000 1.212 20 W CB 1.475 30.841 29.460 -0.156 0.000 1.399 20 W HN 0.493 nan 8.180 nan 0.000 0.514 21 K N 2.821 122.233 120.400 -1.647 0.000 2.562 21 K HA 0.329 4.649 4.320 0.000 0.000 0.267 21 K C -0.600 175.066 176.600 -1.556 0.000 0.938 21 K CA -0.543 54.863 56.287 -1.468 0.000 0.840 21 K CB 2.102 34.214 32.500 -0.646 0.000 1.390 21 K HN 0.359 nan 8.250 nan 0.000 0.428 22 D N 0.336 120.066 120.400 -1.117 0.000 2.289 22 D HA 0.011 4.651 4.640 0.000 0.000 0.207 22 D C 0.288 176.424 176.300 -0.274 0.000 0.966 22 D CA 0.531 54.247 54.000 -0.472 0.000 0.868 22 D CB 0.418 41.157 40.800 -0.103 0.000 0.943 22 D HN 0.517 nan 8.370 nan 0.000 0.514 23 S N -1.923 113.608 115.700 -0.282 0.000 2.683 23 S HA 0.512 4.983 4.470 0.000 0.000 0.278 23 S C -0.580 173.949 174.600 -0.118 0.000 1.059 23 S CA -0.203 57.904 58.200 -0.155 0.000 0.847 23 S CB 0.729 63.877 63.200 -0.087 0.000 1.078 23 S HN 1.069 nan 8.310 nan 0.000 0.456 24 G N 2.473 111.235 108.800 -0.064 0.000 2.408 24 G HA2 0.044 4.005 3.960 0.000 0.000 0.682 24 G HA3 0.044 4.005 3.960 0.000 0.000 0.682 24 G C -1.784 173.128 174.900 0.019 0.000 1.303 24 G CA -0.727 44.365 45.100 -0.014 0.000 0.966 24 G HN 0.943 nan 8.290 nan 0.000 0.560 25 N N 1.333 120.070 118.700 0.062 0.000 2.422 25 N HA 0.562 5.302 4.740 0.000 0.000 0.264 25 N C 0.119 175.734 175.510 0.175 0.000 1.063 25 N CA 0.662 53.763 53.050 0.084 0.000 0.959 25 N CB 1.330 39.852 38.487 0.059 0.000 1.087 25 N HN 1.023 nan 8.380 nan 0.000 0.483 26 T N -1.832 112.834 114.554 0.187 0.000 2.916 26 T HA 0.544 4.894 4.350 0.000 0.000 0.298 26 T C -0.504 174.345 174.700 0.249 0.000 1.031 26 T CA -0.852 61.452 62.100 0.340 0.000 0.993 26 T CB 1.835 70.943 68.868 0.400 0.000 1.045 26 T HN 0.182 nan 8.240 nan 0.000 0.454 27 S N 2.673 118.498 115.700 0.207 0.000 2.614 27 S HA 0.717 5.188 4.470 0.000 0.000 0.288 27 S C -1.048 173.573 174.600 0.036 0.000 1.137 27 S CA -0.848 57.414 58.200 0.102 0.000 0.992 27 S CB 1.059 64.281 63.200 0.037 0.000 1.026 27 S HN 0.938 nan 8.310 nan 0.000 0.486 28 M N 4.174 123.825 119.600 0.084 0.000 2.327 28 M HA 0.491 4.971 4.480 0.000 0.000 0.298 28 M C -1.479 174.835 176.300 0.024 0.000 1.065 28 M CA -0.155 55.187 55.300 0.069 0.000 0.916 28 M CB 2.007 34.744 32.600 0.229 0.000 1.630 28 M HN 0.550 nan 8.290 nan 0.000 0.442 29 T N 5.812 120.377 114.554 0.019 0.000 2.770 29 T HA 0.500 4.851 4.350 0.000 0.000 0.283 29 T C -0.425 174.241 174.700 -0.056 0.000 0.988 29 T CA -0.531 61.552 62.100 -0.027 0.000 0.957 29 T CB 0.657 69.517 68.868 -0.013 0.000 0.930 29 T HN 0.577 nan 8.240 nan 0.000 0.443 30 L N 4.730 125.820 121.223 -0.221 0.000 2.278 30 L HA 0.426 4.766 4.340 0.000 0.000 0.287 30 L C 0.603 177.273 176.870 -0.333 0.000 1.072 30 L CA -0.432 54.131 54.840 -0.462 0.000 0.819 30 L CB 0.194 41.617 42.059 -1.060 0.000 1.176 30 L HN 0.638 nan 8.230 nan 0.000 0.435 31 N N 0.628 119.257 118.700 -0.118 0.000 2.741 31 N HA 0.378 5.118 4.740 0.000 0.000 0.310 31 N C -0.610 175.008 175.510 0.181 0.000 1.295 31 N CA -0.886 52.193 53.050 0.049 0.000 0.893 31 N CB 1.006 39.511 38.487 0.031 0.000 1.247 31 N HN 0.467 nan 8.380 nan 0.000 0.596 32 S N 0.104 115.890 115.700 0.144 0.000 2.558 32 S HA 0.278 4.748 4.470 0.000 0.000 0.288 32 S C 1.097 175.746 174.600 0.081 0.000 1.318 32 S CA 0.360 58.639 58.200 0.132 0.000 1.056 32 S CB 0.125 63.370 63.200 0.075 0.000 0.853 32 S HN 0.872 nan 8.310 nan 0.000 0.505 33 G N 3.005 111.868 108.800 0.104 0.000 2.622 33 G HA2 -0.278 3.683 3.960 0.000 0.000 0.307 33 G HA3 -0.278 3.683 3.960 0.000 0.000 0.307 33 G C 0.830 175.503 174.900 -0.378 0.000 1.226 33 G CA 0.139 45.245 45.100 0.010 0.000 0.997 33 G HN 1.364 nan 8.290 nan 0.000 0.551 34 G N 0.826 109.052 108.800 -0.957 0.000 3.141 34 G HA2 0.615 4.575 3.960 0.000 0.000 0.218 34 G HA3 0.615 4.575 3.960 0.000 0.000 0.218 34 G C 0.677 175.488 174.900 -0.149 0.000 1.170 34 G CA 1.301 45.795 45.100 -1.010 0.000 0.769 34 G HN 1.736 nan 8.290 nan 0.000 0.546 35 A N 0.495 123.270 122.820 -0.074 0.000 2.388 35 A HA 0.740 5.061 4.320 0.000 0.000 0.257 35 A C -0.443 177.231 177.584 0.151 0.000 1.095 35 A CA -0.180 51.856 52.037 -0.002 0.000 0.791 35 A CB 0.062 19.047 19.000 -0.025 0.000 1.029 35 A HN 1.003 nan 8.150 nan 0.000 0.489 36 F N -0.423 119.505 119.950 -0.035 0.000 2.770 36 F HA 0.684 5.211 4.527 0.000 0.000 0.313 36 F C -0.425 175.369 175.800 -0.009 0.000 1.154 36 F CA -0.324 57.651 58.000 -0.041 0.000 0.923 36 F CB 0.730 39.716 39.000 -0.023 0.000 1.301 36 F HN 0.809 nan 8.300 nan 0.000 0.449 37 S N 1.353 117.153 115.700 0.166 0.000 2.627 37 S HA 1.032 5.503 4.470 0.000 0.000 0.283 37 S C -1.090 173.576 174.600 0.109 0.000 1.127 37 S CA -0.336 57.889 58.200 0.043 0.000 0.863 37 S CB 1.730 64.921 63.200 -0.015 0.000 1.121 37 S HN 2.222 nan 8.310 nan 0.000 0.479 38 A N 0.417 123.242 122.820 0.008 0.000 2.605 38 A HA 0.792 5.112 4.320 0.000 0.000 0.294 38 A C -1.431 176.088 177.584 -0.109 0.000 1.062 38 A CA -0.627 51.300 52.037 -0.182 0.000 0.682 38 A CB 1.636 20.222 19.000 -0.690 0.000 1.278 38 A HN 1.060 nan 8.150 nan 0.000 0.410 39 Q N 0.070 119.788 119.800 -0.136 0.000 2.345 39 Q HA 0.715 5.055 4.340 0.000 0.000 0.275 39 Q C -1.908 174.123 176.000 0.052 0.000 1.063 39 Q CA -0.566 55.118 55.803 -0.199 0.000 0.819 39 Q CB 1.940 30.558 28.738 -0.199 0.000 1.356 39 Q HN 1.341 nan 8.270 nan 0.000 0.418 40 W N 1.372 122.656 121.300 -0.026 0.000 3.137 40 W HA 0.825 5.485 4.660 0.000 0.000 0.324 40 W C -1.762 174.774 176.519 0.030 0.000 1.253 40 W CA -0.549 56.836 57.345 0.067 0.000 1.183 40 W CB 0.789 30.390 29.460 0.236 0.000 1.424 40 W HN 0.777 nan 8.180 nan 0.000 0.566 41 S N 0.732 116.536 115.700 0.174 0.000 2.567 41 S HA 0.389 4.859 4.470 0.000 0.000 0.270 41 S C -0.657 173.995 174.600 0.087 0.000 1.152 41 S CA -0.939 57.299 58.200 0.064 0.000 0.835 41 S CB 1.213 64.391 63.200 -0.037 0.000 1.115 41 S HN 1.036 nan 8.310 nan 0.000 0.459 42 N N 0.494 119.219 118.700 0.042 0.000 2.714 42 N HA -0.167 4.573 4.740 0.000 0.000 0.252 42 N C -0.086 175.435 175.510 0.019 0.000 1.014 42 N CA 1.413 54.471 53.050 0.013 0.000 0.735 42 N CB -1.700 36.789 38.487 0.003 0.000 0.924 42 N HN 0.926 nan 8.380 nan 0.000 0.540 43 I N -4.767 115.823 120.570 0.034 0.000 2.947 43 I HA 0.773 4.943 4.170 0.000 0.000 0.314 43 I C 1.318 177.389 176.117 -0.076 0.000 1.028 43 I CA -0.653 60.648 61.300 0.001 0.000 1.077 43 I CB 1.573 39.611 38.000 0.063 0.000 1.274 43 I HN -0.100 nan 8.210 nan 0.000 0.485 44 G N 2.096 110.845 108.800 -0.085 0.000 2.600 44 G HA2 0.127 4.087 3.960 0.000 0.000 0.225 44 G HA3 0.127 4.087 3.960 0.000 0.000 0.225 44 G C -0.233 174.658 174.900 -0.016 0.000 1.623 44 G CA -0.143 44.920 45.100 -0.062 0.000 0.903 44 G HN 0.786 nan 8.290 nan 0.000 0.574 45 N N -0.349 118.360 118.700 0.015 0.000 2.238 45 N HA 0.567 5.307 4.740 0.000 0.000 0.302 45 N C -1.496 173.942 175.510 -0.120 0.000 1.072 45 N CA -0.459 52.659 53.050 0.114 0.000 0.792 45 N CB 2.054 40.762 38.487 0.369 0.000 1.425 45 N HN 0.455 nan 8.380 nan 0.000 0.478 46 A N 2.647 125.387 122.820 -0.134 0.000 2.488 46 A HA 0.651 4.972 4.320 0.000 0.000 0.298 46 A C -1.872 175.455 177.584 -0.429 0.000 1.044 46 A CA -0.437 51.374 52.037 -0.377 0.000 0.693 46 A CB 1.174 19.895 19.000 -0.464 0.000 1.272 46 A HN 0.512 nan 8.150 nan 0.000 0.402 47 L N 1.641 122.572 121.223 -0.486 0.000 2.408 47 L HA 0.779 5.119 4.340 0.000 0.000 0.268 47 L C -1.324 175.140 176.870 -0.676 0.000 0.986 47 L CA 0.048 54.635 54.840 -0.423 0.000 0.820 47 L CB 1.734 43.702 42.059 -0.151 0.000 1.303 47 L HN 0.620 nan 8.230 nan 0.000 0.411 48 F N 3.165 123.092 119.950 -0.039 0.000 2.518 48 F HA 0.830 5.357 4.527 0.000 0.000 0.323 48 F C 0.068 175.745 175.800 -0.205 0.000 1.129 48 F CA -0.693 57.265 58.000 -0.070 0.000 0.920 48 F CB 1.689 40.735 39.000 0.077 0.000 1.160 48 F HN 0.415 nan 8.300 nan 0.000 0.440 49 R N 1.475 121.798 120.500 -0.294 0.000 2.712 49 R HA 0.615 4.956 4.340 0.000 0.000 0.272 49 R C -2.141 173.931 176.300 -0.380 0.000 1.032 49 R CA -1.120 54.755 56.100 -0.375 0.000 0.874 49 R CB 2.260 32.550 30.300 -0.016 0.000 1.256 49 R HN 0.662 nan 8.270 nan 0.000 0.468 50 K N 0.202 120.514 120.400 -0.146 0.000 2.535 50 K HA 0.594 4.914 4.320 0.000 0.000 0.250 50 K C -0.983 175.794 176.600 0.296 0.000 0.948 50 K CA -0.316 56.039 56.287 0.113 0.000 0.796 50 K CB 2.349 34.959 32.500 0.183 0.000 1.216 50 K HN 0.922 nan 8.250 nan 0.000 0.432 51 G N 1.847 110.811 108.800 0.273 0.000 2.619 51 G HA2 0.234 4.194 3.960 0.000 0.000 0.146 51 G HA3 0.234 4.194 3.960 0.000 0.000 0.146 51 G C -1.768 173.106 174.900 -0.044 0.000 1.192 51 G CA -0.375 44.851 45.100 0.210 0.000 1.063 51 G HN 0.276 nan 8.290 nan 0.000 0.538 52 K N 1.049 121.325 120.400 -0.206 0.000 2.376 52 K HA 0.581 4.901 4.320 0.000 0.000 0.257 52 K C -0.883 175.271 176.600 -0.744 0.000 0.939 52 K CA -0.532 55.447 56.287 -0.514 0.000 0.809 52 K CB 1.442 33.525 32.500 -0.696 0.000 1.121 52 K HN 0.264 nan 8.250 nan 0.000 0.425 53 K N 4.455 124.483 120.400 -0.619 0.000 2.253 53 K HA 0.299 4.619 4.320 0.000 0.000 0.277 53 K C -0.660 175.578 176.600 -0.604 0.000 1.053 53 K CA -0.516 55.412 56.287 -0.598 0.000 0.892 53 K CB 0.548 32.786 32.500 -0.437 0.000 1.102 53 K HN 0.383 nan 8.250 nan 0.000 0.469 54 F N 0.628 120.425 119.950 -0.254 0.000 2.364 54 F HA 0.136 4.663 4.527 0.000 0.000 0.316 54 F C 1.577 177.262 175.800 -0.191 0.000 1.133 54 F CA -0.509 57.394 58.000 -0.161 0.000 1.051 54 F CB 0.533 39.490 39.000 -0.071 0.000 1.342 54 F HN 0.453 nan 8.300 nan 0.000 0.507 55 D N -0.903 119.576 120.400 0.131 0.000 2.339 55 D HA 0.040 4.680 4.640 0.000 0.000 0.217 55 D C 0.445 176.779 176.300 0.056 0.000 1.050 55 D CA 0.406 54.430 54.000 0.041 0.000 0.856 55 D CB 0.103 40.923 40.800 0.032 0.000 0.922 55 D HN 0.486 nan 8.370 nan 0.000 0.518 56 S N -0.790 114.968 115.700 0.097 0.000 3.476 56 S HA -0.193 4.277 4.470 0.000 0.000 0.309 56 S C 1.463 176.085 174.600 0.037 0.000 1.222 56 S CA 1.245 59.501 58.200 0.094 0.000 0.922 56 S CB -1.867 61.412 63.200 0.131 0.000 1.023 56 S HN 0.595 nan 8.310 nan 0.000 0.591 57 T N -2.811 111.752 114.554 0.014 0.000 3.001 57 T HA 0.356 4.706 4.350 0.000 0.000 0.251 57 T C 0.199 174.880 174.700 -0.032 0.000 1.040 57 T CA -0.081 62.015 62.100 -0.007 0.000 0.985 57 T CB 0.335 69.200 68.868 -0.005 0.000 1.011 57 T HN 0.393 nan 8.240 nan 0.000 0.509 58 K N 2.270 122.636 120.400 -0.057 0.000 2.371 58 K HA 0.521 4.841 4.320 0.000 0.000 0.251 58 K C -0.265 176.261 176.600 -0.123 0.000 0.934 58 K CA -0.797 55.434 56.287 -0.093 0.000 0.798 58 K CB 2.042 34.473 32.500 -0.115 0.000 1.204 58 K HN 0.270 nan 8.250 nan 0.000 0.427 59 T N -1.705 112.773 114.554 -0.128 0.000 2.828 59 T HA 0.014 4.365 4.350 0.000 0.000 0.290 59 T C 1.395 175.985 174.700 -0.184 0.000 1.019 59 T CA -0.102 61.906 62.100 -0.153 0.000 1.031 59 T CB 0.456 69.209 68.868 -0.191 0.000 1.001 59 T HN 0.839 nan 8.240 nan 0.000 0.531 60 H N 0.121 119.115 119.070 -0.127 0.000 2.421 60 H HA -0.058 4.498 4.556 0.000 0.000 0.298 60 H C 2.124 177.425 175.328 -0.045 0.000 1.087 60 H CA 1.797 57.799 56.048 -0.077 0.000 1.330 60 H CB -0.796 29.011 29.762 0.075 0.000 1.388 60 H HN 0.617 nan 8.280 nan 0.000 0.526 61 S N 0.044 115.348 115.700 -0.660 0.000 2.399 61 S HA -0.238 4.233 4.470 0.000 0.000 0.231 61 S C 2.061 176.558 174.600 -0.171 0.000 1.022 61 S CA 1.231 59.209 58.200 -0.370 0.000 0.983 61 S CB -0.325 62.632 63.200 -0.406 0.000 0.803 61 S HN 0.645 nan 8.310 nan 0.000 0.480 62 Q N 0.679 120.377 119.800 -0.169 0.000 2.119 62 Q HA 0.134 4.474 4.340 0.000 0.000 0.201 62 Q C 2.251 178.198 176.000 -0.089 0.000 0.972 62 Q CA 1.316 57.052 55.803 -0.111 0.000 0.847 62 Q CB -0.378 28.295 28.738 -0.109 0.000 0.903 62 Q HN 0.567 nan 8.270 nan 0.000 0.433 63 L N -0.525 120.632 121.223 -0.110 0.000 2.141 63 L HA -0.028 4.312 4.340 0.000 0.000 0.209 63 L C 1.087 177.938 176.870 -0.032 0.000 1.094 63 L CA 0.698 55.480 54.840 -0.097 0.000 0.763 63 L CB -0.425 41.510 42.059 -0.206 0.000 0.908 63 L HN 0.333 nan 8.230 nan 0.000 0.437 64 G N -0.208 108.585 108.800 -0.013 0.000 2.541 64 G HA2 -0.231 3.730 3.960 0.000 0.000 0.686 64 G HA3 -0.231 3.730 3.960 0.000 0.000 0.686 64 G C -0.722 174.209 174.900 0.050 0.000 1.286 64 G CA -0.514 44.595 45.100 0.015 0.000 0.894 64 G HN 0.226 nan 8.290 nan 0.000 0.575 65 N N -0.488 118.238 118.700 0.044 0.000 2.411 65 N HA 0.304 5.045 4.740 0.000 0.000 0.261 65 N C 0.382 175.912 175.510 0.035 0.000 1.248 65 N CA 0.396 53.468 53.050 0.038 0.000 0.885 65 N CB 0.025 38.523 38.487 0.019 0.000 1.062 65 N HN 0.565 nan 8.380 nan 0.000 0.471 66 I N 1.937 122.513 120.570 0.011 0.000 2.377 66 I HA 0.310 4.480 4.170 0.000 0.000 0.293 66 I C 0.129 176.231 176.117 -0.026 0.000 0.987 66 I CA -0.575 60.736 61.300 0.019 0.000 1.185 66 I CB 1.491 39.510 38.000 0.030 0.000 1.341 66 I HN 0.426 nan 8.210 nan 0.000 0.455 67 S N 6.711 122.429 115.700 0.031 0.000 2.556 67 S HA 0.767 5.238 4.470 0.000 0.000 0.271 67 S C -1.158 173.499 174.600 0.095 0.000 1.135 67 S CA -0.498 57.725 58.200 0.039 0.000 0.858 67 S CB 1.521 64.743 63.200 0.037 0.000 1.114 67 S HN 0.460 nan 8.310 nan 0.000 0.468 68 I N 3.327 123.969 120.570 0.119 0.000 2.569 68 I HA 0.416 4.586 4.170 0.000 0.000 0.290 68 I C -1.046 175.204 176.117 0.222 0.000 1.088 68 I CA -0.797 60.611 61.300 0.181 0.000 1.047 68 I CB 2.294 40.410 38.000 0.193 0.000 1.237 68 I HN 0.534 nan 8.210 nan 0.000 0.421 69 N N 6.459 125.285 118.700 0.209 0.000 2.392 69 N HA 0.495 5.235 4.740 0.000 0.000 0.283 69 N C -1.426 174.220 175.510 0.226 0.000 1.003 69 N CA -0.410 52.739 53.050 0.165 0.000 0.892 69 N CB 2.179 40.720 38.487 0.091 0.000 1.193 69 N HN 0.509 nan 8.380 nan 0.000 0.487 70 Y N -0.459 119.872 120.300 0.052 0.000 2.615 70 Y HA 0.606 5.156 4.550 0.001 0.000 0.341 70 Y C -1.314 174.597 175.900 0.018 0.000 1.089 70 Y CA -1.198 56.923 58.100 0.034 0.000 1.049 70 Y CB 1.637 40.123 38.460 0.044 0.000 1.296 70 Y HN 0.248 nan 8.280 nan 0.000 0.470 71 N N 1.248 119.985 118.700 0.061 0.000 2.454 71 N HA 0.729 5.469 4.740 0.000 0.000 0.291 71 N C -1.942 173.619 175.510 0.084 0.000 1.079 71 N CA -0.067 52.969 53.050 -0.023 0.000 0.893 71 N CB 2.220 40.686 38.487 -0.035 0.000 1.512 71 N HN 1.211 nan 8.380 nan 0.000 0.497 72 A N 1.528 124.415 122.820 0.112 0.000 2.609 72 A HA 0.677 4.998 4.320 0.000 0.000 0.291 72 A C -0.990 176.660 177.584 0.109 0.000 1.096 72 A CA -0.509 51.590 52.037 0.103 0.000 0.684 72 A CB 1.620 20.702 19.000 0.138 0.000 1.282 72 A HN 0.377 nan 8.150 nan 0.000 0.412 73 T N 0.798 115.411 114.554 0.098 0.000 2.823 73 T HA 0.662 5.012 4.350 0.000 0.000 0.279 73 T C -1.713 173.126 174.700 0.231 0.000 0.998 73 T CA 0.026 62.195 62.100 0.115 0.000 0.994 73 T CB 0.258 69.154 68.868 0.046 0.000 0.960 73 T HN 0.924 nan 8.240 nan 0.000 0.448 74 F N 4.514 124.490 119.950 0.044 0.000 2.607 74 F HA 0.452 4.979 4.527 0.000 0.000 0.322 74 F C -0.954 174.883 175.800 0.062 0.000 1.176 74 F CA -1.000 57.050 58.000 0.084 0.000 0.977 74 F CB 1.275 40.354 39.000 0.132 0.000 1.242 74 F HN 0.535 nan 8.300 nan 0.000 0.465 75 N N 7.950 126.394 118.700 -0.427 0.000 2.564 75 N HA 0.355 5.096 4.740 0.000 0.000 0.248 75 N C -2.312 172.806 175.510 -0.653 0.000 0.986 75 N CA -1.958 50.797 53.050 -0.493 0.000 0.921 75 N CB 1.934 40.240 38.487 -0.301 0.000 1.136 75 N HN 0.261 nan 8.380 nan 0.000 0.509 76 P HA -0.053 nan 4.420 nan 0.000 0.214 76 P C 0.553 177.801 177.300 -0.086 0.000 1.163 76 P CA 1.314 64.182 63.100 -0.387 0.000 0.889 76 P CB 0.037 31.618 31.700 -0.199 0.000 0.790 77 G N -1.476 107.246 108.800 -0.131 0.000 2.305 77 G HA2 0.024 3.984 3.960 0.000 0.000 0.287 77 G HA3 0.024 3.984 3.960 0.000 0.000 0.287 77 G C 0.627 175.533 174.900 0.010 0.000 1.036 77 G CA 0.671 45.716 45.100 -0.091 0.000 0.887 77 G HN 0.753 nan 8.290 nan 0.000 0.505 78 G N -0.563 108.270 108.800 0.054 0.000 2.250 78 G HA2 0.228 4.188 3.960 0.000 0.000 0.196 78 G HA3 0.228 4.188 3.960 0.000 0.000 0.196 78 G C -0.367 174.640 174.900 0.178 0.000 1.308 78 G CA 0.302 45.465 45.100 0.106 0.000 1.207 78 G HN 1.460 nan 8.290 nan 0.000 0.505 79 N N 1.404 120.226 118.700 0.204 0.000 2.439 79 N HA 0.590 5.330 4.740 0.000 0.000 0.243 79 N C -0.611 174.986 175.510 0.145 0.000 1.088 79 N CA 0.482 53.677 53.050 0.242 0.000 0.940 79 N CB 0.451 39.105 38.487 0.279 0.000 1.180 79 N HN 0.714 nan 8.380 nan 0.000 0.505 80 S N 2.315 118.133 115.700 0.196 0.000 2.564 80 S HA 0.537 5.008 4.470 0.000 0.000 0.274 80 S C -1.555 173.333 174.600 0.479 0.000 1.124 80 S CA -0.584 57.748 58.200 0.221 0.000 0.869 80 S CB 0.931 64.442 63.200 0.518 0.000 1.105 80 S HN 0.377 nan 8.310 nan 0.000 0.472 81 Y N 0.874 121.513 120.300 0.566 0.000 2.499 81 Y HA 0.740 5.291 4.550 0.000 0.000 0.347 81 Y C -0.590 175.379 175.900 0.114 0.000 0.987 81 Y CA -1.484 56.874 58.100 0.430 0.000 1.044 81 Y CB 1.044 39.734 38.460 0.383 0.000 1.245 81 Y HN 0.493 nan 8.280 nan 0.000 0.461 82 L N 4.830 126.029 121.223 -0.040 0.000 2.316 82 L HA 0.832 5.173 4.340 0.000 0.000 0.280 82 L C -0.555 176.298 176.870 -0.028 0.000 1.006 82 L CA -0.650 53.984 54.840 -0.342 0.000 0.836 82 L CB 0.098 41.608 42.059 -0.915 0.000 1.221 82 L HN 0.925 nan 8.230 nan 0.000 0.418 83 C N 1.796 121.119 119.300 0.038 0.000 3.293 83 C HA 0.796 5.256 4.460 0.000 0.000 0.362 83 C C -0.721 174.300 174.990 0.052 0.000 1.539 83 C CA -0.982 58.096 59.018 0.101 0.000 1.201 83 C CB 1.291 29.206 27.740 0.291 0.000 1.770 83 C HN 0.477 nan 8.230 nan 0.000 0.440 84 V N 1.553 121.520 119.914 0.088 0.000 2.398 84 V HA 0.573 4.693 4.120 0.000 0.000 0.286 84 V C -0.773 175.366 176.094 0.075 0.000 1.026 84 V CA -0.017 62.336 62.300 0.088 0.000 0.868 84 V CB 1.001 32.879 31.823 0.091 0.000 0.982 84 V HN 0.883 nan 8.190 nan 0.000 0.443 85 Y N 3.644 123.825 120.300 -0.199 0.000 2.570 85 Y HA 0.908 5.459 4.550 0.000 0.000 0.345 85 Y C 0.198 175.705 175.900 -0.656 0.000 1.014 85 Y CA 0.173 57.927 58.100 -0.578 0.000 1.063 85 Y CB 2.413 40.563 38.460 -0.517 0.000 1.272 85 Y HN 0.802 nan 8.280 nan 0.000 0.477 86 G N 1.173 108.816 108.800 -1.929 0.000 2.320 86 G HA2 0.360 4.320 3.960 0.000 0.000 0.296 86 G HA3 0.360 4.320 3.960 0.000 0.000 0.296 86 G C -2.587 171.580 174.900 -1.222 0.000 1.306 86 G CA -0.934 43.437 45.100 -1.215 0.000 0.836 86 G HN 0.647 nan 8.290 nan 0.000 0.517 87 W N -0.843 120.299 121.300 -0.263 0.000 3.047 87 W HA 0.742 5.402 4.660 0.000 0.000 0.341 87 W C 0.132 176.709 176.519 0.098 0.000 1.225 87 W CA -0.023 57.221 57.345 -0.168 0.000 1.150 87 W CB 2.060 31.272 29.460 -0.414 0.000 1.470 87 W HN 0.875 nan 8.180 nan 0.000 0.578 88 T N -1.319 113.390 114.554 0.257 0.000 2.883 88 T HA 0.764 5.115 4.350 0.000 0.000 0.296 88 T C -1.074 173.671 174.700 0.076 0.000 1.117 88 T CA -1.134 61.053 62.100 0.145 0.000 1.006 88 T CB 2.367 71.243 68.868 0.014 0.000 1.191 88 T HN 0.344 nan 8.240 nan 0.000 0.508 89 K N 0.401 120.828 120.400 0.045 0.000 2.385 89 K HA 0.496 4.817 4.320 0.000 0.000 0.248 89 K C -1.257 175.340 176.600 -0.005 0.000 0.955 89 K CA -0.906 55.378 56.287 -0.005 0.000 0.816 89 K CB 1.411 33.904 32.500 -0.010 0.000 1.250 89 K HN 0.882 nan 8.250 nan 0.000 0.434 90 D N 2.010 122.402 120.400 -0.015 0.000 3.038 90 D HA -0.137 4.503 4.640 0.000 0.000 0.229 90 D C -2.363 173.935 176.300 -0.003 0.000 1.182 90 D CA 0.416 54.411 54.000 -0.009 0.000 0.852 90 D CB -0.615 40.179 40.800 -0.010 0.000 0.932 90 D HN 0.261 nan 8.370 nan 0.000 0.406 91 P HA 0.217 nan 4.420 nan 0.000 0.279 91 P C -0.365 176.932 177.300 -0.006 0.000 1.252 91 P CA -0.910 62.192 63.100 0.004 0.000 0.811 91 P CB 1.001 32.711 31.700 0.016 0.000 1.035 92 L N 1.923 123.147 121.223 0.000 0.000 2.361 92 L HA 0.334 4.674 4.340 0.000 0.000 0.278 92 L C -0.447 176.438 176.870 0.025 0.000 1.113 92 L CA 1.223 56.061 54.840 -0.004 0.000 0.849 92 L CB -0.387 41.651 42.059 -0.036 0.000 1.155 92 L HN 0.397 nan 8.230 nan 0.000 0.452 93 T N 4.678 119.230 114.554 -0.003 0.000 2.993 93 T HA 0.336 4.686 4.350 0.000 0.000 0.312 93 T C -1.180 173.287 174.700 -0.388 0.000 1.115 93 T CA -0.648 61.327 62.100 -0.209 0.000 1.027 93 T CB 1.621 70.233 68.868 -0.426 0.000 1.116 93 T HN 0.636 nan 8.240 nan 0.000 0.464 94 E N 2.112 121.852 120.200 -0.768 0.000 2.171 94 E HA 0.577 4.928 4.350 0.000 0.000 0.271 94 E C -1.513 174.565 176.600 -0.870 0.000 0.916 94 E CA -0.841 54.687 56.400 -1.453 0.000 0.774 94 E CB 1.019 29.646 29.700 -1.788 0.000 1.128 94 E HN 0.717 nan 8.360 nan 0.000 0.403 95 Y N 1.782 121.521 120.300 -0.935 0.000 2.512 95 Y HA 0.609 5.159 4.550 0.001 0.000 0.348 95 Y C -1.926 173.677 175.900 -0.496 0.000 0.990 95 Y CA -1.129 56.627 58.100 -0.572 0.000 1.033 95 Y CB 0.982 39.346 38.460 -0.160 0.000 1.259 95 Y HN 0.340 nan 8.280 nan 0.000 0.461 96 Y N 2.927 123.043 120.300 -0.307 0.000 2.499 96 Y HA 0.694 5.245 4.550 0.000 0.000 0.347 96 Y C -0.699 175.331 175.900 0.217 0.000 0.987 96 Y CA -1.353 56.635 58.100 -0.187 0.000 1.044 96 Y CB 2.455 40.492 38.460 -0.705 0.000 1.245 96 Y HN 0.628 nan 8.280 nan 0.000 0.461 97 I N 3.712 124.506 120.570 0.373 0.000 2.563 97 I HA 0.262 4.432 4.170 0.000 0.000 0.276 97 I C -1.251 175.056 176.117 0.317 0.000 1.074 97 I CA -0.616 60.829 61.300 0.242 0.000 1.124 97 I CB 1.008 38.930 38.000 -0.131 0.000 1.225 97 I HN 0.238 nan 8.210 nan 0.000 0.482 98 V N 4.952 125.122 119.914 0.428 0.000 2.432 98 V HA 0.162 4.282 4.120 0.000 0.000 0.271 98 V C 0.394 176.766 176.094 0.464 0.000 1.046 98 V CA 0.023 62.563 62.300 0.400 0.000 0.945 98 V CB 1.284 33.292 31.823 0.309 0.000 0.992 98 V HN 0.588 nan 8.190 nan 0.000 0.471 99 D N 2.463 123.103 120.400 0.400 0.000 2.392 99 D HA 0.148 4.788 4.640 0.000 0.000 0.206 99 D C 0.488 176.997 176.300 0.349 0.000 1.046 99 D CA 0.667 54.895 54.000 0.379 0.000 0.865 99 D CB 0.424 41.447 40.800 0.372 0.000 0.969 99 D HN 0.493 nan 8.370 nan 0.000 0.509 100 N N -0.427 118.494 118.700 0.369 0.000 2.484 100 N HA 0.370 5.111 4.740 0.000 0.000 0.269 100 N C -1.780 174.095 175.510 0.608 0.000 1.237 100 N CA -0.550 52.665 53.050 0.275 0.000 0.838 100 N CB 2.001 40.537 38.487 0.081 0.000 1.593 100 N HN -0.025 nan 8.380 nan 0.000 0.485 101 W N 0.348 121.920 121.300 0.453 0.000 3.005 101 W HA 0.742 5.402 4.660 0.000 0.000 0.343 101 W C -0.163 176.624 176.519 0.447 0.000 1.243 101 W CA -0.871 56.803 57.345 0.549 0.000 1.186 101 W CB 0.061 29.768 29.460 0.412 0.000 1.453 101 W HN 0.489 nan 8.180 nan 0.000 0.575 102 G N -0.074 109.078 108.800 0.586 0.000 3.329 102 G HA2 0.327 4.287 3.960 0.000 0.000 0.180 102 G HA3 0.327 4.287 3.960 0.000 0.000 0.180 102 G C 0.856 175.969 174.900 0.355 0.000 1.640 102 G CA 0.325 45.609 45.100 0.307 0.000 1.018 102 G HN 0.983 nan 8.290 nan 0.000 0.581 103 T N -2.955 111.777 114.554 0.297 0.000 3.051 103 T HA 0.036 4.386 4.350 0.000 0.000 0.269 103 T C 0.220 175.152 174.700 0.386 0.000 1.127 103 T CA 0.761 63.029 62.100 0.281 0.000 1.107 103 T CB -0.265 68.724 68.868 0.202 0.000 0.898 103 T HN 0.239 nan 8.240 nan 0.000 0.517 104 Y N 1.464 121.961 120.300 0.327 0.000 2.338 104 Y HA 0.566 5.117 4.550 0.001 0.000 0.333 104 Y C -0.259 175.755 175.900 0.190 0.000 0.968 104 Y CA -2.250 55.989 58.100 0.231 0.000 1.123 104 Y CB 1.394 39.955 38.460 0.168 0.000 1.165 104 Y HN -0.020 nan 8.280 nan 0.000 0.452 105 R N 7.580 127.644 120.500 -0.727 0.000 2.221 105 R HA 0.436 4.777 4.340 0.000 0.000 0.327 105 R C -2.684 172.779 176.300 -1.395 0.000 1.033 105 R CA -1.790 53.600 56.100 -1.184 0.000 0.887 105 R CB 0.647 30.373 30.300 -0.956 0.000 1.057 105 R HN 0.451 nan 8.270 nan 0.000 0.455 106 P HA -0.033 nan 4.420 nan 0.000 0.262 106 P C -0.868 175.661 177.300 -1.285 0.000 1.182 106 P CA 0.331 62.680 63.100 -1.253 0.000 0.761 106 P CB 1.189 32.087 31.700 -1.336 0.000 0.795 107 T N 1.000 114.788 114.554 -1.277 0.000 2.812 107 T HA 0.814 5.164 4.350 0.000 0.000 0.294 107 T C -0.468 173.564 174.700 -1.113 0.000 1.159 107 T CA -0.162 61.068 62.100 -1.450 0.000 1.008 107 T CB 1.466 69.782 68.868 -0.919 0.000 1.289 107 T HN 0.483 nan 8.240 nan 0.000 0.514 108 G N 0.217 108.491 108.800 -0.877 0.000 2.356 108 G HA2 0.383 4.343 3.960 0.000 0.000 0.281 108 G HA3 0.383 4.343 3.960 0.000 0.000 0.281 108 G C -1.013 173.875 174.900 -0.020 0.000 1.246 108 G CA -0.326 44.580 45.100 -0.324 0.000 0.889 108 G HN 0.791 nan 8.290 nan 0.000 0.486 109 T N 3.422 118.013 114.554 0.061 0.000 2.761 109 T HA 0.421 4.771 4.350 0.000 0.000 0.287 109 T C -2.298 172.507 174.700 0.176 0.000 0.931 109 T CA -0.030 62.127 62.100 0.094 0.000 1.164 109 T CB 0.839 69.743 68.868 0.061 0.000 0.876 109 T HN 0.229 nan 8.240 nan 0.000 0.534 110 P HA 0.128 nan 4.420 nan 0.000 0.265 110 P C 0.446 177.757 177.300 0.018 0.000 1.193 110 P CA -0.016 63.145 63.100 0.101 0.000 0.765 110 P CB 0.557 32.304 31.700 0.078 0.000 0.823 111 K N 1.319 121.692 120.400 -0.046 0.000 2.558 111 K HA 0.398 4.718 4.320 0.000 0.000 0.215 111 K C 0.578 177.157 176.600 -0.035 0.000 1.298 111 K CA -0.052 56.216 56.287 -0.032 0.000 1.008 111 K CB 1.160 33.638 32.500 -0.035 0.000 1.073 111 K HN 0.738 nan 8.250 nan 0.000 0.606 112 G N 0.460 109.227 108.800 -0.055 0.000 2.362 112 G HA2 0.016 3.977 3.960 0.000 0.000 0.288 112 G HA3 0.016 3.977 3.960 0.000 0.000 0.288 112 G C -1.591 173.304 174.900 -0.009 0.000 1.305 112 G CA -0.526 44.563 45.100 -0.018 0.000 0.910 112 G HN -0.130 nan 8.290 nan 0.000 0.518 113 T N -1.111 113.477 114.554 0.056 0.000 2.900 113 T HA 0.717 5.067 4.350 0.000 0.000 0.295 113 T C -2.108 172.736 174.700 0.240 0.000 1.044 113 T CA -0.440 61.728 62.100 0.112 0.000 0.995 113 T CB 1.441 70.351 68.868 0.070 0.000 1.072 113 T HN 1.582 nan 8.240 nan 0.000 0.473 114 F N 3.432 123.428 119.950 0.077 0.000 2.607 114 F HA 0.548 5.075 4.527 0.000 0.000 0.322 114 F C -0.449 175.414 175.800 0.105 0.000 1.176 114 F CA -0.745 57.282 58.000 0.046 0.000 0.977 114 F CB 1.783 40.777 39.000 -0.010 0.000 1.242 114 F HN 0.595 nan 8.300 nan 0.000 0.465 115 T N 4.018 118.396 114.554 -0.292 0.000 2.771 115 T HA 0.793 5.144 4.350 0.000 0.000 0.281 115 T C -1.234 173.083 174.700 -0.638 0.000 0.982 115 T CA -0.606 61.310 62.100 -0.306 0.000 0.978 115 T CB 1.122 69.918 68.868 -0.119 0.000 0.930 115 T HN 0.925 nan 8.240 nan 0.000 0.447 116 V N 2.489 122.118 119.914 -0.475 0.000 3.264 116 V HA 0.385 4.505 4.120 0.000 0.000 0.294 116 V C -1.309 174.717 176.094 -0.112 0.000 1.429 116 V CA -0.672 61.355 62.300 -0.454 0.000 1.053 116 V CB 2.046 33.329 31.823 -0.899 0.000 1.128 116 V HN 1.069 nan 8.190 nan 0.000 0.452 117 D N 3.281 123.637 120.400 -0.073 0.000 2.708 117 D HA -0.174 4.467 4.640 0.000 0.000 0.236 117 D C 1.036 177.364 176.300 0.046 0.000 1.146 117 D CA 1.891 55.906 54.000 0.025 0.000 0.662 117 D CB -1.239 39.627 40.800 0.109 0.000 1.059 117 D HN 1.915 nan 8.370 nan 0.000 0.428 118 G N -1.388 107.413 108.800 0.002 0.000 2.166 118 G HA2 -0.140 3.820 3.960 0.000 0.000 0.260 118 G HA3 -0.140 3.820 3.960 0.000 0.000 0.260 118 G C 0.603 175.507 174.900 0.008 0.000 0.986 118 G CA 0.808 45.908 45.100 0.001 0.000 0.683 118 G HN 1.016 nan 8.290 nan 0.000 0.527 119 G N -2.284 106.535 108.800 0.031 0.000 2.798 119 G HA2 0.738 4.698 3.960 0.000 0.000 0.286 119 G HA3 0.738 4.698 3.960 0.000 0.000 0.286 119 G C -0.946 173.957 174.900 0.005 0.000 1.389 119 G CA 0.270 45.369 45.100 -0.001 0.000 0.894 119 G HN 0.654 nan 8.290 nan 0.000 0.488 120 T N 0.746 115.265 114.554 -0.059 0.000 2.847 120 T HA 0.496 4.846 4.350 0.000 0.000 0.291 120 T C -1.433 173.264 174.700 -0.005 0.000 0.998 120 T CA -0.048 62.062 62.100 0.016 0.000 0.967 120 T CB 0.619 69.492 68.868 0.008 0.000 0.954 120 T HN 0.298 nan 8.240 nan 0.000 0.441 121 Y N 1.373 121.726 120.300 0.089 0.000 2.387 121 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 121 Y C 0.662 176.637 175.900 0.126 0.000 1.133 121 Y CA -1.155 57.050 58.100 0.176 0.000 1.152 121 Y CB 0.915 39.575 38.460 0.334 0.000 1.215 121 Y HN 0.488 nan 8.280 nan 0.000 0.466 122 D N 3.360 123.872 120.400 0.187 0.000 2.249 122 D HA 0.329 4.970 4.640 0.000 0.000 0.246 122 D C -0.350 175.832 176.300 -0.197 0.000 1.114 122 D CA 0.014 53.955 54.000 -0.097 0.000 0.854 122 D CB 1.523 42.196 40.800 -0.211 0.000 1.132 122 D HN 0.392 nan 8.370 nan 0.000 0.461 123 I N 2.794 123.214 120.570 -0.249 0.000 2.359 123 I HA 0.261 4.431 4.170 0.000 0.000 0.294 123 I C -0.592 175.300 176.117 -0.376 0.000 0.987 123 I CA -0.606 60.633 61.300 -0.101 0.000 1.225 123 I CB 0.605 38.675 38.000 0.118 0.000 1.366 123 I HN 0.216 nan 8.210 nan 0.000 0.466 124 Y N 3.661 124.044 120.300 0.138 0.000 2.576 124 Y HA 0.558 5.109 4.550 0.001 0.000 0.346 124 Y C -0.270 175.701 175.900 0.118 0.000 1.018 124 Y CA -0.911 57.230 58.100 0.069 0.000 1.050 124 Y CB 1.825 40.263 38.460 -0.036 0.000 1.280 124 Y HN 0.439 nan 8.280 nan 0.000 0.474 125 E N 0.875 121.231 120.200 0.260 0.000 2.314 125 E HA 0.660 5.010 4.350 0.000 0.000 0.272 125 E C -1.608 175.106 176.600 0.191 0.000 0.884 125 E CA -0.722 55.815 56.400 0.228 0.000 0.753 125 E CB 2.082 31.847 29.700 0.108 0.000 1.213 125 E HN 0.756 nan 8.360 nan 0.000 0.432 126 T N -0.231 114.445 114.554 0.203 0.000 2.894 126 T HA 0.488 4.838 4.350 0.000 0.000 0.309 126 T C -0.588 174.134 174.700 0.038 0.000 1.208 126 T CA -0.735 61.426 62.100 0.101 0.000 1.016 126 T CB 1.746 70.679 68.868 0.108 0.000 1.192 126 T HN 0.208 nan 8.240 nan 0.000 0.491 127 T N 2.505 117.040 114.554 -0.031 0.000 2.824 127 T HA 0.620 4.970 4.350 0.000 0.000 0.280 127 T C -0.475 174.101 174.700 -0.206 0.000 0.995 127 T CA -0.956 61.077 62.100 -0.111 0.000 1.009 127 T CB 0.824 69.648 68.868 -0.074 0.000 0.955 127 T HN 0.444 nan 8.240 nan 0.000 0.452 128 R N 3.091 123.337 120.500 -0.424 0.000 2.310 128 R HA 0.470 4.810 4.340 0.000 0.000 0.324 128 R C -0.753 175.291 176.300 -0.427 0.000 0.955 128 R CA -0.460 55.304 56.100 -0.560 0.000 0.830 128 R CB 0.992 30.547 30.300 -1.242 0.000 1.154 128 R HN 0.606 nan 8.270 nan 0.000 0.458 129 I N 3.747 124.193 120.570 -0.207 0.000 2.330 129 I HA 0.121 4.292 4.170 0.000 0.000 0.289 129 I C -0.071 176.018 176.117 -0.047 0.000 1.001 129 I CA -0.596 60.642 61.300 -0.102 0.000 1.193 129 I CB 0.815 38.777 38.000 -0.064 0.000 1.345 129 I HN 0.504 nan 8.210 nan 0.000 0.461 130 N N 5.323 124.026 118.700 0.005 0.000 2.671 130 N HA -0.161 4.580 4.740 0.000 0.000 0.261 130 N C -0.633 174.917 175.510 0.066 0.000 1.053 130 N CA 0.664 53.743 53.050 0.047 0.000 0.732 130 N CB -0.613 37.890 38.487 0.027 0.000 0.887 130 N HN 0.606 nan 8.380 nan 0.000 0.546 131 Q N -0.789 119.091 119.800 0.134 0.000 2.416 131 Q HA 0.564 4.904 4.340 0.000 0.000 0.279 131 Q C -2.438 173.722 176.000 0.267 0.000 1.101 131 Q CA -1.728 54.180 55.803 0.175 0.000 0.830 131 Q CB 1.347 30.167 28.738 0.137 0.000 1.402 131 Q HN 0.028 nan 8.270 nan 0.000 0.445 132 P HA 0.025 nan 4.420 nan 0.000 0.268 132 P C -0.617 176.726 177.300 0.072 0.000 1.204 132 P CA 0.440 63.595 63.100 0.092 0.000 0.768 132 P CB 0.686 32.424 31.700 0.065 0.000 0.842 133 S N 1.778 117.358 115.700 -0.200 0.000 2.720 133 S HA 0.391 4.862 4.470 0.000 0.000 0.287 133 S C 1.130 175.217 174.600 -0.856 0.000 1.168 133 S CA -0.819 56.996 58.200 -0.641 0.000 0.832 133 S CB 0.416 63.107 63.200 -0.847 0.000 1.166 133 S HN 0.378 nan 8.310 nan 0.000 0.493 134 I N -0.549 119.142 120.570 -1.465 0.000 2.567 134 I HA 0.032 4.202 4.170 0.000 0.000 0.257 134 I C 1.581 177.246 176.117 -0.754 0.000 1.184 134 I CA 1.491 62.078 61.300 -1.188 0.000 1.451 134 I CB -0.785 36.152 38.000 -1.772 0.000 1.089 134 I HN 0.695 nan 8.210 nan 0.000 0.441 135 I N -1.239 118.930 120.570 -0.668 0.000 4.025 135 I HA 0.710 4.880 4.170 0.000 0.000 0.336 135 I C 0.753 176.703 176.117 -0.277 0.000 1.390 135 I CA -0.035 61.024 61.300 -0.403 0.000 1.099 135 I CB 0.033 37.822 38.000 -0.352 0.000 1.049 135 I HN 0.287 nan 8.210 nan 0.000 0.394 136 G N 1.752 110.380 108.800 -0.287 0.000 2.483 136 G HA2 -0.060 3.901 3.960 0.000 0.000 0.521 136 G HA3 -0.060 3.901 3.960 0.000 0.000 0.521 136 G C -0.632 174.203 174.900 -0.109 0.000 1.278 136 G CA -0.762 44.240 45.100 -0.164 0.000 0.965 136 G HN 0.092 nan 8.290 nan 0.000 0.504 137 I N 1.568 122.117 120.570 -0.036 0.000 2.742 137 I HA 0.386 4.556 4.170 0.000 0.000 0.287 137 I C 1.144 177.286 176.117 0.042 0.000 1.186 137 I CA 1.553 62.869 61.300 0.025 0.000 1.417 137 I CB -0.519 37.498 38.000 0.029 0.000 1.377 137 I HN 1.519 nan 8.210 nan 0.000 0.556 138 A N 5.680 128.580 122.820 0.133 0.000 2.581 138 A HA 0.770 5.090 4.320 0.000 0.000 0.290 138 A C -0.491 177.296 177.584 0.338 0.000 1.119 138 A CA -0.542 51.598 52.037 0.172 0.000 0.670 138 A CB 1.483 20.535 19.000 0.086 0.000 1.280 138 A HN 0.504 nan 8.150 nan 0.000 0.425 139 T N 1.250 115.969 114.554 0.274 0.000 2.823 139 T HA 0.764 5.114 4.350 0.000 0.000 0.279 139 T C -1.005 173.888 174.700 0.323 0.000 0.998 139 T CA 0.126 62.325 62.100 0.165 0.000 0.994 139 T CB 0.236 69.132 68.868 0.046 0.000 0.960 139 T HN 1.163 nan 8.240 nan 0.000 0.448 140 F N -0.574 119.386 119.950 0.015 0.000 2.807 140 F HA 0.628 5.155 4.527 0.001 0.000 0.316 140 F C -1.264 174.508 175.800 -0.047 0.000 1.162 140 F CA -1.570 56.424 58.000 -0.009 0.000 0.910 140 F CB 1.008 40.030 39.000 0.036 0.000 1.314 140 F HN 0.179 nan 8.300 nan 0.000 0.454 141 K N 1.271 121.689 120.400 0.030 0.000 2.130 141 K HA 0.445 4.765 4.320 0.000 0.000 0.268 141 K C -1.018 175.466 176.600 -0.194 0.000 0.983 141 K CA -0.828 55.406 56.287 -0.089 0.000 0.893 141 K CB 1.729 34.213 32.500 -0.027 0.000 1.066 141 K HN 0.656 nan 8.250 nan 0.000 0.450 142 Q N 1.933 121.665 119.800 -0.113 0.000 2.282 142 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 142 Q C -1.235 174.754 176.000 -0.019 0.000 0.964 142 Q CA -0.754 54.960 55.803 -0.147 0.000 0.880 142 Q CB 1.177 29.971 28.738 0.095 0.000 1.286 142 Q HN 0.378 nan 8.270 nan 0.000 0.445 143 Y N 0.937 120.981 120.300 -0.426 0.000 2.352 143 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 143 Y C -0.843 174.671 175.900 -0.644 0.000 0.992 143 Y CA -1.551 56.162 58.100 -0.645 0.000 1.100 143 Y CB 0.883 38.630 38.460 -1.189 0.000 1.192 143 Y HN 0.536 nan 8.280 nan 0.000 0.458 144 W N 0.773 122.007 121.300 -0.110 0.000 2.739 144 W HA 0.646 5.306 4.660 0.000 0.000 0.331 144 W C -0.580 176.135 176.519 0.328 0.000 1.049 144 W CA -0.572 56.863 57.345 0.149 0.000 1.234 144 W CB 2.122 31.681 29.460 0.165 0.000 1.404 144 W HN 0.214 nan 8.180 nan 0.000 0.477 145 S N 2.090 118.229 115.700 0.733 0.000 2.733 145 S HA 0.585 5.056 4.470 0.000 0.000 0.307 145 S C -1.076 173.940 174.600 0.693 0.000 1.127 145 S CA -0.613 58.015 58.200 0.713 0.000 1.097 145 S CB 0.841 64.392 63.200 0.585 0.000 1.003 145 S HN 0.198 nan 8.310 nan 0.000 0.477 146 V N 4.489 124.761 119.914 0.597 0.000 2.378 146 V HA 0.442 4.562 4.120 0.000 0.000 0.288 146 V C 0.510 176.734 176.094 0.216 0.000 1.016 146 V CA -0.915 61.609 62.300 0.374 0.000 0.840 146 V CB 1.256 33.151 31.823 0.120 0.000 0.994 146 V HN 0.733 nan 8.190 nan 0.000 0.431 147 R N 2.697 123.205 120.500 0.012 0.000 2.623 147 R HA 0.070 4.411 4.340 0.000 0.000 0.271 147 R C 1.170 177.476 176.300 0.010 0.000 1.043 147 R CA 0.202 56.020 56.100 -0.469 0.000 1.083 147 R CB 0.542 30.579 30.300 -0.438 0.000 0.974 147 R HN 0.746 nan 8.270 nan 0.000 0.436 148 Q N 0.593 120.374 119.800 -0.031 0.000 2.369 148 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 148 Q C 0.161 176.288 176.000 0.212 0.000 0.963 148 Q CA 1.189 57.057 55.803 0.108 0.000 0.894 148 Q CB 0.345 29.111 28.738 0.047 0.000 0.965 148 Q HN 0.668 nan 8.270 nan 0.000 0.475 149 T N -1.816 112.820 114.554 0.138 0.000 2.876 149 T HA 0.483 4.833 4.350 0.000 0.000 0.289 149 T C -0.655 174.069 174.700 0.039 0.000 1.014 149 T CA -1.116 61.035 62.100 0.085 0.000 0.986 149 T CB 2.281 71.161 68.868 0.020 0.000 1.021 149 T HN -0.132 nan 8.240 nan 0.000 0.458 150 K N 1.701 122.030 120.400 -0.118 0.000 2.202 150 K HA 0.630 4.950 4.320 0.000 0.000 0.264 150 K C 0.347 176.922 176.600 -0.041 0.000 1.010 150 K CA -0.795 55.384 56.287 -0.180 0.000 0.940 150 K CB 0.727 32.980 32.500 -0.412 0.000 0.983 150 K HN 0.847 nan 8.250 nan 0.000 0.475 151 R N -1.345 119.173 120.500 0.030 0.000 2.692 151 R HA 0.277 4.617 4.340 0.000 0.000 0.269 151 R C -0.656 175.719 176.300 0.126 0.000 1.030 151 R CA -0.868 55.268 56.100 0.059 0.000 0.882 151 R CB 1.021 31.356 30.300 0.058 0.000 1.250 151 R HN 0.630 nan 8.270 nan 0.000 0.465 152 T N -2.226 112.389 114.554 0.101 0.000 3.288 152 T HA 0.298 4.648 4.350 0.000 0.000 0.293 152 T C -0.255 174.478 174.700 0.056 0.000 1.008 152 T CA 0.189 62.391 62.100 0.171 0.000 0.929 152 T CB -0.272 68.686 68.868 0.151 0.000 1.152 152 T HN 0.820 nan 8.240 nan 0.000 0.517 153 S N -1.192 114.381 115.700 -0.211 0.000 2.565 153 S HA 0.822 5.293 4.470 0.000 0.000 0.274 153 S C -0.295 173.932 174.600 -0.622 0.000 1.144 153 S CA -0.209 57.622 58.200 -0.616 0.000 0.849 153 S CB 1.412 64.449 63.200 -0.272 0.000 1.103 153 S HN 1.489 nan 8.310 nan 0.000 0.455 154 G N 0.496 108.845 108.800 -0.751 0.000 2.350 154 G HA2 0.409 4.369 3.960 0.000 0.000 0.282 154 G HA3 0.409 4.369 3.960 0.000 0.000 0.282 154 G C -1.237 173.541 174.900 -0.203 0.000 1.314 154 G CA -0.186 44.715 45.100 -0.332 0.000 0.915 154 G HN 1.102 nan 8.290 nan 0.000 0.499 155 T N 0.010 114.566 114.554 0.003 0.000 2.829 155 T HA 0.604 4.954 4.350 0.000 0.000 0.280 155 T C -0.459 174.345 174.700 0.173 0.000 0.999 155 T CA -0.334 61.825 62.100 0.098 0.000 0.983 155 T CB 1.755 70.656 68.868 0.054 0.000 0.968 155 T HN 0.820 nan 8.240 nan 0.000 0.446 156 V N 3.378 123.417 119.914 0.209 0.000 2.334 156 V HA 0.257 4.377 4.120 0.000 0.000 0.281 156 V C 0.317 176.460 176.094 0.083 0.000 1.016 156 V CA -0.701 61.707 62.300 0.180 0.000 0.832 156 V CB 1.518 33.451 31.823 0.183 0.000 0.999 156 V HN 0.988 nan 8.190 nan 0.000 0.439 157 S N 4.204 119.936 115.700 0.054 0.000 4.139 157 S HA 0.070 4.540 4.470 0.000 0.000 0.215 157 S C 1.560 176.111 174.600 -0.081 0.000 1.390 157 S CA -0.385 57.801 58.200 -0.025 0.000 0.885 157 S CB 0.392 63.557 63.200 -0.058 0.000 1.560 157 S HN 0.563 nan 8.310 nan 0.000 0.449 158 V N 2.204 122.012 119.914 -0.177 0.000 2.250 158 V HA -0.271 3.849 4.120 0.000 0.000 0.253 158 V C 2.405 177.922 176.094 -0.962 0.000 1.065 158 V CA 2.321 64.308 62.300 -0.521 0.000 1.039 158 V CB -1.000 30.532 31.823 -0.485 0.000 0.647 158 V HN 0.681 nan 8.190 nan 0.000 0.446 159 S N -0.958 114.350 115.700 -0.653 0.000 2.399 159 S HA -0.172 4.298 4.470 0.000 0.000 0.231 159 S C 1.935 176.296 174.600 -0.398 0.000 1.022 159 S CA 1.192 59.063 58.200 -0.547 0.000 0.983 159 S CB -0.319 62.780 63.200 -0.169 0.000 0.803 159 S HN 0.630 nan 8.310 nan 0.000 0.480 160 E N 0.859 120.883 120.200 -0.294 0.000 2.106 160 E HA -0.102 4.248 4.350 0.000 0.000 0.192 160 E C 1.811 178.156 176.600 -0.425 0.000 0.984 160 E CA 0.892 57.165 56.400 -0.213 0.000 0.806 160 E CB -0.433 29.238 29.700 -0.049 0.000 0.750 160 E HN 0.637 nan 8.360 nan 0.000 0.458 161 H N -0.382 118.356 119.070 -0.552 0.000 2.326 161 H HA -0.080 4.476 4.556 0.001 0.000 0.301 161 H C 2.040 176.633 175.328 -1.225 0.000 1.081 161 H CA 1.019 56.488 56.048 -0.966 0.000 1.334 161 H CB -0.178 28.907 29.762 -1.129 0.000 1.385 161 H HN 0.132 nan 8.280 nan 0.000 0.504 162 F N 1.706 121.092 119.950 -0.939 0.000 2.065 162 F HA -0.186 4.341 4.527 0.000 0.000 0.298 162 F C 2.489 178.032 175.800 -0.427 0.000 1.112 162 F CA 1.045 58.621 58.000 -0.706 0.000 1.212 162 F CB -0.832 37.617 39.000 -0.918 0.000 0.975 162 F HN 0.067 nan 8.300 nan 0.000 0.476 163 K N -0.093 120.192 120.400 -0.192 0.000 2.103 163 K HA -0.233 4.087 4.320 0.000 0.000 0.207 163 K C 2.070 178.534 176.600 -0.226 0.000 1.048 163 K CA 1.654 57.870 56.287 -0.119 0.000 0.930 163 K CB -0.238 32.202 32.500 -0.100 0.000 0.716 163 K HN 0.000 nan 8.250 nan 0.000 0.444 164 K N 0.447 120.554 120.400 -0.489 0.000 2.057 164 K HA -0.143 4.178 4.320 0.000 0.000 0.206 164 K C 1.643 178.096 176.600 -0.245 0.000 1.050 164 K CA 1.287 57.208 56.287 -0.611 0.000 0.935 164 K CB -0.187 31.451 32.500 -1.437 0.000 0.715 164 K HN 0.174 nan 8.250 nan 0.000 0.439 165 W N 1.791 122.921 121.300 -0.282 0.000 2.358 165 W HA -0.072 4.589 4.660 0.001 0.000 0.303 165 W C 1.844 178.212 176.519 -0.251 0.000 1.208 165 W CA 1.123 58.304 57.345 -0.273 0.000 1.274 165 W CB -0.862 28.429 29.460 -0.282 0.000 1.138 165 W HN 0.310 nan 8.180 nan 0.000 0.515 166 E N 0.306 120.543 120.200 0.061 0.000 2.031 166 E HA -0.184 4.166 4.350 0.000 0.000 0.193 166 E C 2.185 178.774 176.600 -0.018 0.000 0.994 166 E CA 2.081 58.492 56.400 0.018 0.000 0.800 166 E CB -0.677 29.054 29.700 0.051 0.000 0.752 166 E HN 0.132 nan 8.360 nan 0.000 0.447 167 S N 0.721 116.396 115.700 -0.041 0.000 2.493 167 S HA -0.107 4.363 4.470 0.000 0.000 0.243 167 S C 1.595 176.168 174.600 -0.045 0.000 0.991 167 S CA 0.739 58.910 58.200 -0.048 0.000 0.957 167 S CB -0.202 62.955 63.200 -0.072 0.000 0.756 167 S HN 0.176 nan 8.310 nan 0.000 0.521 168 L N 0.960 122.154 121.223 -0.048 0.000 2.791 168 L HA 0.378 4.718 4.340 0.000 0.000 0.239 168 L C 1.466 178.302 176.870 -0.056 0.000 1.203 168 L CA 0.127 54.939 54.840 -0.047 0.000 1.002 168 L CB -0.317 41.715 42.059 -0.045 0.000 1.295 168 L HN 0.546 nan 8.230 nan 0.000 0.504 169 G N 0.848 109.620 108.800 -0.047 0.000 2.176 169 G HA2 -0.317 3.644 3.960 0.000 0.000 0.252 169 G HA3 -0.317 3.644 3.960 0.000 0.000 0.252 169 G C 0.174 175.034 174.900 -0.066 0.000 1.024 169 G CA 0.086 45.162 45.100 -0.039 0.000 0.755 169 G HN 0.373 nan 8.290 nan 0.000 0.507 170 M N 1.861 121.383 119.600 -0.130 0.000 2.325 170 M HA 0.278 4.758 4.480 0.000 0.000 0.305 170 M C -2.187 174.043 176.300 -0.116 0.000 1.047 170 M CA -1.749 53.370 55.300 -0.301 0.000 0.981 170 M CB 1.611 33.741 32.600 -0.783 0.000 1.307 170 M HN 0.012 nan 8.290 nan 0.000 0.418 171 P HA 0.112 nan 4.420 nan 0.000 0.269 171 P C -0.882 176.546 177.300 0.213 0.000 1.209 171 P CA 0.145 63.315 63.100 0.117 0.000 0.776 171 P CB 0.926 32.676 31.700 0.083 0.000 0.876 172 M N 1.325 121.001 119.600 0.126 0.000 2.578 172 M HA 0.474 4.954 4.480 0.000 0.000 0.321 172 M C 0.873 177.180 176.300 0.012 0.000 1.182 172 M CA -0.396 54.939 55.300 0.060 0.000 0.965 172 M CB 2.099 34.676 32.600 -0.039 0.000 1.694 172 M HN 0.471 nan 8.290 nan 0.000 0.461 173 G N 1.420 110.209 108.800 -0.019 0.000 2.890 173 G HA2 0.479 4.439 3.960 0.000 0.000 0.189 173 G HA3 0.479 4.439 3.960 0.000 0.000 0.189 173 G C -0.699 174.185 174.900 -0.026 0.000 1.342 173 G CA -0.633 44.458 45.100 -0.015 0.000 1.026 173 G HN 0.588 nan 8.290 nan 0.000 0.579 174 K N 0.433 120.825 120.400 -0.012 0.000 2.326 174 K HA 0.227 4.547 4.320 0.000 0.000 0.275 174 K C 0.145 176.758 176.600 0.022 0.000 1.018 174 K CA -0.224 56.054 56.287 -0.015 0.000 0.962 174 K CB 0.703 33.201 32.500 -0.003 0.000 0.953 174 K HN 0.127 nan 8.250 nan 0.000 0.475 175 M N 3.180 122.772 119.600 -0.014 0.000 2.219 175 M HA -0.013 4.467 4.480 0.000 0.000 0.353 175 M C 0.612 177.071 176.300 0.266 0.000 1.304 175 M CA 0.536 55.874 55.300 0.063 0.000 1.115 175 M CB -0.107 32.363 32.600 -0.218 0.000 1.664 175 M HN 0.693 nan 8.290 nan 0.000 0.459 176 Y N 1.844 122.300 120.300 0.260 0.000 2.559 176 Y HA 0.270 4.820 4.550 0.001 0.000 0.279 176 Y C 0.474 176.546 175.900 0.287 0.000 1.117 176 Y CA 0.577 58.810 58.100 0.222 0.000 1.263 176 Y CB 0.889 39.407 38.460 0.097 0.000 1.230 176 Y HN 0.740 nan 8.280 nan 0.000 0.528 177 E N -0.603 119.887 120.200 0.482 0.000 2.392 177 E HA 0.333 4.684 4.350 0.000 0.000 0.281 177 E C -1.806 175.034 176.600 0.399 0.000 1.088 177 E CA -0.569 55.973 56.400 0.237 0.000 0.850 177 E CB 1.627 31.399 29.700 0.119 0.000 1.267 177 E HN -0.033 nan 8.360 nan 0.000 0.438 178 T N 1.062 115.772 114.554 0.259 0.000 3.143 178 T HA 0.740 5.091 4.350 0.000 0.000 0.312 178 T C -1.570 173.233 174.700 0.172 0.000 0.986 178 T CA -0.181 62.128 62.100 0.347 0.000 1.024 178 T CB 1.251 70.423 68.868 0.507 0.000 1.030 178 T HN 0.679 nan 8.240 nan 0.000 0.448 179 A N 2.725 125.638 122.820 0.156 0.000 2.566 179 A HA 0.737 5.057 4.320 0.000 0.000 0.297 179 A C -1.162 176.519 177.584 0.163 0.000 1.059 179 A CA -0.836 51.297 52.037 0.159 0.000 0.691 179 A CB 1.126 20.205 19.000 0.133 0.000 1.282 179 A HN 0.809 nan 8.150 nan 0.000 0.401 180 L N 1.802 123.134 121.223 0.180 0.000 2.513 180 L HA 0.518 4.859 4.340 0.000 0.000 0.272 180 L C -0.060 176.942 176.870 0.220 0.000 1.187 180 L CA 1.528 56.449 54.840 0.134 0.000 0.895 180 L CB 0.317 42.454 42.059 0.130 0.000 1.147 180 L HN 0.722 nan 8.230 nan 0.000 0.483 181 T N 4.043 118.696 114.554 0.165 0.000 2.912 181 T HA 0.574 4.924 4.350 0.000 0.000 0.299 181 T C -0.989 173.832 174.700 0.202 0.000 1.052 181 T CA -0.526 61.691 62.100 0.196 0.000 0.996 181 T CB 1.816 70.733 68.868 0.083 0.000 1.070 181 T HN 0.295 nan 8.240 nan 0.000 0.465 182 V N 2.555 122.643 119.914 0.290 0.000 2.409 182 V HA 0.561 4.682 4.120 0.000 0.000 0.291 182 V C -0.079 176.117 176.094 0.171 0.000 1.020 182 V CA -0.655 61.817 62.300 0.288 0.000 0.848 182 V CB 1.415 33.510 31.823 0.453 0.000 0.990 182 V HN 0.924 nan 8.190 nan 0.000 0.430 183 E N 3.417 123.692 120.200 0.126 0.000 2.238 183 E HA 0.780 5.130 4.350 0.000 0.000 0.267 183 E C -0.406 176.110 176.600 -0.139 0.000 0.887 183 E CA -0.591 55.793 56.400 -0.026 0.000 0.769 183 E CB 2.321 32.092 29.700 0.120 0.000 1.187 183 E HN 0.777 nan 8.360 nan 0.000 0.416 184 G N 2.004 110.632 108.800 -0.287 0.000 2.612 184 G HA2 0.440 4.400 3.960 0.000 0.000 0.298 184 G HA3 0.440 4.400 3.960 0.000 0.000 0.298 184 G C -2.193 172.686 174.900 -0.034 0.000 1.336 184 G CA -0.612 44.360 45.100 -0.213 0.000 0.953 184 G HN 0.439 nan 8.290 nan 0.000 0.482 185 Y N 0.899 121.170 120.300 -0.049 0.000 2.333 185 Y HA 0.359 4.909 4.550 0.000 0.000 0.324 185 Y C 0.819 176.745 175.900 0.043 0.000 1.033 185 Y CA -0.672 57.422 58.100 -0.010 0.000 1.224 185 Y CB 1.055 39.497 38.460 -0.030 0.000 1.120 185 Y HN 0.794 nan 8.280 nan 0.000 0.457 186 Q N 2.311 121.796 119.800 -0.525 0.000 2.461 186 Q HA -0.231 4.109 4.340 0.000 0.000 0.264 186 Q C -0.149 175.774 176.000 -0.128 0.000 1.085 186 Q CA 1.356 56.908 55.803 -0.419 0.000 1.006 186 Q CB -1.407 26.888 28.738 -0.740 0.000 1.437 186 Q HN 0.725 nan 8.270 nan 0.000 0.514 187 S N -0.264 115.480 115.700 0.073 0.000 2.745 187 S HA 0.648 5.118 4.470 0.000 0.000 0.292 187 S C -0.039 174.701 174.600 0.233 0.000 1.133 187 S CA -0.948 57.367 58.200 0.190 0.000 0.998 187 S CB 1.534 64.933 63.200 0.331 0.000 1.087 187 S HN 0.234 nan 8.310 nan 0.000 0.551 188 N N 0.587 119.306 118.700 0.033 0.000 2.617 188 N HA 0.495 5.236 4.740 0.000 0.000 0.263 188 N C -0.277 174.956 175.510 -0.461 0.000 1.074 188 N CA -0.420 52.504 53.050 -0.210 0.000 0.841 188 N CB 1.521 39.925 38.487 -0.140 0.000 1.221 188 N HN 0.883 nan 8.380 nan 0.000 0.529 189 G N 0.062 108.182 108.800 -1.133 0.000 2.947 189 G HA2 0.750 4.711 3.960 0.000 0.000 0.293 189 G HA3 0.750 4.711 3.960 0.000 0.000 0.293 189 G C -1.158 172.742 174.900 -1.666 0.000 1.243 189 G CA -0.477 43.941 45.100 -1.137 0.000 0.802 189 G HN 0.449 nan 8.290 nan 0.000 0.560 190 S N -2.426 112.571 115.700 -1.172 0.000 2.627 190 S HA 0.863 5.333 4.470 0.000 0.000 0.268 190 S C -0.936 173.626 174.600 -0.063 0.000 1.130 190 S CA 0.121 57.933 58.200 -0.647 0.000 0.819 190 S CB 1.250 64.213 63.200 -0.395 0.000 1.100 190 S HN 2.515 nan 8.310 nan 0.000 0.465 191 A N 0.678 123.568 122.820 0.117 0.000 2.605 191 A HA 0.799 5.119 4.320 0.000 0.000 0.294 191 A C -1.528 176.088 177.584 0.052 0.000 1.062 191 A CA -0.625 51.537 52.037 0.208 0.000 0.682 191 A CB 1.251 20.527 19.000 0.459 0.000 1.278 191 A HN 1.013 nan 8.150 nan 0.000 0.410 192 N N 1.382 120.084 118.700 0.003 0.000 2.540 192 N HA 0.460 5.201 4.740 0.000 0.000 0.275 192 N C -1.600 173.827 175.510 -0.137 0.000 1.053 192 N CA -0.305 52.696 53.050 -0.082 0.000 0.876 192 N CB 1.429 39.889 38.487 -0.044 0.000 1.284 192 N HN 0.342 nan 8.380 nan 0.000 0.518 193 V N 3.661 123.374 119.914 -0.335 0.000 2.339 193 V HA 0.091 4.211 4.120 0.000 0.000 0.261 193 V C 1.619 177.585 176.094 -0.212 0.000 1.058 193 V CA -0.159 61.938 62.300 -0.338 0.000 0.897 193 V CB 0.377 31.750 31.823 -0.750 0.000 1.052 193 V HN 0.824 nan 8.190 nan 0.000 0.480 194 T N 1.311 115.809 114.554 -0.094 0.000 3.043 194 T HA 0.310 4.660 4.350 0.000 0.000 0.263 194 T C 0.649 175.327 174.700 -0.037 0.000 1.094 194 T CA 0.645 62.711 62.100 -0.057 0.000 1.127 194 T CB 0.348 69.197 68.868 -0.032 0.000 0.905 194 T HN 0.771 nan 8.240 nan 0.000 0.490 195 A N 1.145 123.954 122.820 -0.019 0.000 2.398 195 A HA 0.733 5.053 4.320 0.000 0.000 0.301 195 A C -1.020 176.594 177.584 0.049 0.000 1.041 195 A CA -0.873 51.168 52.037 0.006 0.000 0.711 195 A CB 1.314 20.323 19.000 0.013 0.000 1.240 195 A HN 0.253 nan 8.150 nan 0.000 0.420 196 N N 1.508 120.226 118.700 0.029 0.000 2.875 196 N HA 0.357 5.097 4.740 0.000 0.000 0.253 196 N C -2.213 173.327 175.510 0.050 0.000 1.296 196 N CA -0.101 52.995 53.050 0.076 0.000 0.816 196 N CB 1.328 39.845 38.487 0.050 0.000 1.504 196 N HN 0.360 nan 8.380 nan 0.000 0.582 197 V N 2.957 122.977 119.914 0.176 0.000 2.409 197 V HA 0.530 4.650 4.120 0.000 0.000 0.291 197 V C -0.609 175.671 176.094 0.309 0.000 1.020 197 V CA -0.826 61.643 62.300 0.281 0.000 0.848 197 V CB 1.375 33.318 31.823 0.200 0.000 0.990 197 V HN 0.569 nan 8.190 nan 0.000 0.430 198 L N 6.283 127.749 121.223 0.405 0.000 2.287 198 L HA 0.802 5.143 4.340 0.000 0.000 0.287 198 L C 0.240 177.199 176.870 0.149 0.000 1.022 198 L CA 0.171 55.159 54.840 0.247 0.000 0.814 198 L CB 1.381 43.581 42.059 0.236 0.000 1.217 198 L HN 0.845 nan 8.230 nan 0.000 0.420 199 T N 3.352 117.981 114.554 0.126 0.000 2.855 199 T HA 0.757 5.107 4.350 0.000 0.000 0.281 199 T C -0.128 174.628 174.700 0.093 0.000 1.007 199 T CA -0.561 61.595 62.100 0.094 0.000 1.009 199 T CB 1.298 70.215 68.868 0.081 0.000 0.983 199 T HN 0.492 nan 8.240 nan 0.000 0.455 200 I N 1.998 122.618 120.570 0.084 0.000 2.439 200 I HA 0.531 4.701 4.170 0.000 0.000 0.285 200 I C 1.094 177.247 176.117 0.059 0.000 1.021 200 I CA -0.726 60.628 61.300 0.091 0.000 1.091 200 I CB 1.490 39.566 38.000 0.126 0.000 1.242 200 I HN 1.108 nan 8.210 nan 0.000 0.439 201 G N 4.187 113.015 108.800 0.047 0.000 2.225 201 G HA2 -0.175 3.785 3.960 0.000 0.000 0.267 201 G HA3 -0.175 3.785 3.960 0.000 0.000 0.267 201 G C 1.014 175.933 174.900 0.032 0.000 1.024 201 G CA 0.549 45.669 45.100 0.032 0.000 0.784 201 G HN 1.499 nan 8.290 nan 0.000 0.507 202 G N -1.592 107.231 108.800 0.039 0.000 2.205 202 G HA2 -0.255 3.706 3.960 0.000 0.000 0.261 202 G HA3 -0.255 3.706 3.960 0.000 0.000 0.261 202 G C 0.428 175.353 174.900 0.042 0.000 0.980 202 G CA 1.001 46.124 45.100 0.038 0.000 0.632 202 G HN 1.095 nan 8.290 nan 0.000 0.533 203 K N 1.501 121.927 120.400 0.043 0.000 2.248 203 K HA 0.491 4.812 4.320 0.000 0.000 0.281 203 K C -2.519 174.109 176.600 0.048 0.000 1.054 203 K CA -2.198 54.113 56.287 0.041 0.000 0.903 203 K CB 1.452 33.972 32.500 0.033 0.000 1.077 203 K HN 0.123 nan 8.250 nan 0.000 0.474 204 P HA 0.067 nan 4.420 nan 0.000 0.272 204 P C 0.132 177.448 177.300 0.026 0.000 1.223 204 P CA -0.589 62.554 63.100 0.071 0.000 0.784 204 P CB 0.457 32.216 31.700 0.098 0.000 0.923 205 L N 0.000 121.203 121.223 -0.034 0.000 2.949 205 L HA 0.000 4.340 4.340 0.000 0.000 0.249 205 L CA 0.000 54.719 54.840 -0.201 0.000 0.813 205 L CB 0.000 41.642 42.059 -0.696 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502