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 8fab_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELTQPPSVSV SPGQTARITc SANALPNQYA YWYQQKPGRA PVMVIYKDTQ DATA SEQUENCE RPSGIPQRFS SSTSGTTVTL TISGVQAEDE ADYYcQAWDN SASIFGGGTK DATA SEQUENCE LTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPIKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS cQVTHEGSTV DATA SEQUENCE EKTVAP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.621 176.600 0.035 0.000 1.382 3 E CA 0.000 56.419 56.400 0.032 0.000 0.976 3 E CB 0.000 29.720 29.700 0.033 0.000 0.812 4 L N 2.822 124.071 121.223 0.042 0.000 2.313 4 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 4 L C 0.001 176.907 176.870 0.060 0.000 1.092 4 L CA 0.166 55.029 54.840 0.038 0.000 0.831 4 L CB 0.902 42.977 42.059 0.027 0.000 1.159 4 L HN 0.124 nan 8.230 nan 0.000 0.442 5 T N 3.473 118.059 114.554 0.054 0.000 2.795 5 T HA 0.436 4.786 4.350 -0.000 0.000 0.282 5 T C -0.254 174.493 174.700 0.079 0.000 0.980 5 T CA -0.558 61.580 62.100 0.063 0.000 1.012 5 T CB 1.414 70.312 68.868 0.050 0.000 0.936 5 T HN 0.514 nan 8.240 nan 0.000 0.457 6 Q N 2.459 122.314 119.800 0.091 0.000 2.397 6 Q HA 0.427 4.767 4.340 -0.000 0.000 0.275 6 Q C -2.499 173.548 176.000 0.079 0.000 1.090 6 Q CA -2.300 53.570 55.803 0.112 0.000 0.809 6 Q CB 2.190 31.015 28.738 0.145 0.000 1.362 6 Q HN 0.413 nan 8.270 nan 0.000 0.431 7 P HA 0.036 nan 4.420 nan 0.000 0.268 7 P C -2.207 175.110 177.300 0.028 0.000 1.205 7 P CA -0.975 62.146 63.100 0.035 0.000 0.771 7 P CB 0.691 32.403 31.700 0.019 0.000 0.858 8 P HA -0.086 nan 4.420 nan 0.000 0.221 8 P C 0.296 177.591 177.300 -0.008 0.000 1.150 8 P CA 1.144 64.249 63.100 0.008 0.000 0.800 8 P CB 0.286 31.990 31.700 0.007 0.000 0.787 9 S N -1.943 113.742 115.700 -0.025 0.000 2.550 9 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 9 S C -1.221 173.345 174.600 -0.056 0.000 1.145 9 S CA -0.755 57.419 58.200 -0.044 0.000 0.852 9 S CB 2.113 65.267 63.200 -0.076 0.000 1.119 9 S HN -0.177 nan 8.310 nan 0.000 0.465 10 V N 1.701 121.578 119.914 -0.061 0.000 2.760 10 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 10 V C -0.731 175.314 176.094 -0.083 0.000 1.077 10 V CA -0.492 61.764 62.300 -0.074 0.000 0.910 10 V CB 2.235 34.011 31.823 -0.079 0.000 1.008 10 V HN 1.055 nan 8.190 nan 0.000 0.424 11 S N 3.063 118.708 115.700 -0.091 0.000 2.538 11 S HA 0.898 5.368 4.470 -0.000 0.000 0.288 11 S C -0.605 173.955 174.600 -0.066 0.000 1.108 11 S CA -0.732 57.415 58.200 -0.089 0.000 0.971 11 S CB 1.998 65.124 63.200 -0.123 0.000 1.041 11 S HN 0.976 nan 8.310 nan 0.000 0.483 12 V N -0.383 119.504 119.914 -0.047 0.000 3.188 12 V HA 0.839 4.959 4.120 -0.000 0.000 0.305 12 V C -0.361 175.725 176.094 -0.014 0.000 1.232 12 V CA -1.137 61.139 62.300 -0.040 0.000 1.043 12 V CB 1.597 33.383 31.823 -0.061 0.000 1.068 12 V HN 0.789 nan 8.190 nan 0.000 0.439 13 S N 1.068 116.763 115.700 -0.009 0.000 2.646 13 S HA 0.676 5.146 4.470 -0.000 0.000 0.276 13 S C -2.804 171.794 174.600 -0.004 0.000 1.222 13 S CA -1.354 56.851 58.200 0.008 0.000 1.014 13 S CB 0.684 63.889 63.200 0.009 0.000 0.991 13 S HN 0.797 nan 8.310 nan 0.000 0.533 14 P HA 0.165 nan 4.420 nan 0.000 0.261 14 P C 1.050 178.339 177.300 -0.017 0.000 1.173 14 P CA 1.425 64.522 63.100 -0.004 0.000 0.760 14 P CB -0.083 31.621 31.700 0.007 0.000 0.783 15 G N 1.461 110.242 108.800 -0.031 0.000 2.217 15 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 15 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 15 G C 0.205 175.074 174.900 -0.051 0.000 0.990 15 G CA -0.252 44.825 45.100 -0.038 0.000 0.627 15 G HN 0.568 nan 8.290 nan 0.000 0.522 16 Q N 0.310 120.077 119.800 -0.054 0.000 2.249 16 Q HA 0.549 4.889 4.340 -0.000 0.000 0.226 16 Q C -0.088 175.858 176.000 -0.091 0.000 0.983 16 Q CA 0.029 55.794 55.803 -0.063 0.000 0.930 16 Q CB 0.694 29.399 28.738 -0.055 0.000 1.193 16 Q HN 0.172 nan 8.270 nan 0.000 0.508 17 T N 1.141 115.638 114.554 -0.095 0.000 2.780 17 T HA 0.418 4.768 4.350 -0.000 0.000 0.294 17 T C -0.607 174.011 174.700 -0.137 0.000 0.949 17 T CA -0.412 61.614 62.100 -0.124 0.000 1.074 17 T CB 0.616 69.420 68.868 -0.106 0.000 0.910 17 T HN 0.562 nan 8.240 nan 0.000 0.501 18 A N 4.711 127.422 122.820 -0.183 0.000 2.305 18 A HA 0.731 5.051 4.320 -0.000 0.000 0.322 18 A C 0.059 177.512 177.584 -0.219 0.000 1.187 18 A CA -0.800 51.121 52.037 -0.193 0.000 0.825 18 A CB 0.712 19.571 19.000 -0.235 0.000 1.164 18 A HN 0.830 nan 8.150 nan 0.000 0.498 19 R N 1.378 121.768 120.500 -0.184 0.000 2.513 19 R HA 0.597 4.937 4.340 -0.000 0.000 0.301 19 R C -1.606 174.591 176.300 -0.172 0.000 0.968 19 R CA -0.355 55.635 56.100 -0.183 0.000 0.872 19 R CB 1.955 32.183 30.300 -0.120 0.000 1.177 19 R HN 0.664 nan 8.270 nan 0.000 0.444 20 I N 2.405 122.844 120.570 -0.219 0.000 2.410 20 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 20 I C 0.356 176.479 176.117 0.010 0.000 1.009 20 I CA -0.526 60.693 61.300 -0.135 0.000 1.111 20 I CB 2.162 40.007 38.000 -0.259 0.000 1.262 20 I HN 0.634 nan 8.210 nan 0.000 0.443 21 T N 1.785 116.404 114.554 0.109 0.000 2.918 21 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 21 T C -0.454 174.422 174.700 0.294 0.000 1.001 21 T CA -0.710 61.508 62.100 0.197 0.000 1.041 21 T CB 1.867 70.796 68.868 0.101 0.000 1.028 21 T HN 0.662 nan 8.240 nan 0.000 0.511 22 c N 1.971 120.729 118.600 0.263 0.000 2.551 22 c HA 0.761 5.331 4.570 -0.000 0.000 0.332 22 c C -0.755 173.383 174.090 0.081 0.000 1.139 22 c CA -0.279 56.137 56.329 0.146 0.000 1.328 22 c CB 0.381 42.896 42.510 0.008 0.000 1.903 22 c HN 1.034 nan 8.230 nan 0.000 0.459 23 S N 3.043 118.776 115.700 0.054 0.000 2.536 23 S HA 1.002 5.472 4.470 -0.000 0.000 0.287 23 S C -0.726 173.888 174.600 0.022 0.000 1.101 23 S CA -0.225 57.998 58.200 0.037 0.000 0.950 23 S CB 1.773 64.997 63.200 0.040 0.000 1.056 23 S HN 1.711 nan 8.310 nan 0.000 0.481 24 A N 1.845 124.672 122.820 0.013 0.000 2.573 24 A HA 0.527 4.847 4.320 -0.000 0.000 0.299 24 A C 0.061 177.646 177.584 0.002 0.000 1.060 24 A CA -0.843 51.199 52.037 0.008 0.000 0.736 24 A CB 0.377 19.378 19.000 0.002 0.000 1.280 24 A HN 0.724 nan 8.150 nan 0.000 0.401 25 N N 0.782 119.484 118.700 0.002 0.000 2.205 25 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 25 N C 1.742 177.246 175.510 -0.009 0.000 1.015 25 N CA 2.077 55.126 53.050 -0.002 0.000 0.862 25 N CB 0.018 38.505 38.487 0.000 0.000 0.986 25 N HN 0.830 nan 8.380 nan 0.000 0.429 26 A N -0.271 122.543 122.820 -0.010 0.000 2.119 26 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 26 A C 1.842 179.410 177.584 -0.027 0.000 1.152 26 A CA 0.396 52.422 52.037 -0.017 0.000 0.708 26 A CB -0.273 18.719 19.000 -0.014 0.000 0.805 26 A HN 0.195 nan 8.150 nan 0.000 0.460 27 L N 0.759 121.967 121.223 -0.025 0.000 2.131 27 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 27 L C -0.534 176.307 176.870 -0.048 0.000 1.092 27 L CA 1.995 56.814 54.840 -0.035 0.000 0.759 27 L CB -1.017 41.027 42.059 -0.026 0.000 0.903 27 L HN 0.241 nan 8.230 nan 0.000 0.435 28 P HA -0.195 nan 4.420 nan 0.000 0.218 28 P C 0.185 177.433 177.300 -0.087 0.000 1.146 28 P CA 1.543 64.610 63.100 -0.055 0.000 0.813 28 P CB -0.400 31.277 31.700 -0.038 0.000 0.778 29 N N -0.067 118.582 118.700 -0.086 0.000 2.251 29 N HA 0.029 4.769 4.740 -0.000 0.000 0.217 29 N C 0.341 175.761 175.510 -0.151 0.000 1.124 29 N CA -0.064 52.919 53.050 -0.112 0.000 0.843 29 N CB 0.236 38.678 38.487 -0.075 0.000 1.024 29 N HN 0.418 nan 8.380 nan 0.000 0.501 30 Q N -0.488 119.214 119.800 -0.163 0.000 2.391 30 Q HA 0.298 4.638 4.340 -0.000 0.000 0.279 30 Q C -1.605 174.301 176.000 -0.157 0.000 1.028 30 Q CA -0.923 54.778 55.803 -0.169 0.000 0.836 30 Q CB 0.751 29.459 28.738 -0.051 0.000 1.414 30 Q HN -0.046 nan 8.270 nan 0.000 0.397 31 Y N 0.784 121.055 120.300 -0.048 0.000 2.497 31 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 31 Y C 0.429 176.172 175.900 -0.262 0.000 1.199 31 Y CA 0.272 58.265 58.100 -0.179 0.000 1.425 31 Y CB 1.013 39.356 38.460 -0.194 0.000 1.291 31 Y HN 0.749 nan 8.280 nan 0.000 0.562 32 A N 3.612 126.309 122.820 -0.205 0.000 2.325 32 A HA 0.788 5.108 4.320 -0.000 0.000 0.333 32 A C -1.742 175.474 177.584 -0.613 0.000 1.155 32 A CA -0.568 51.295 52.037 -0.289 0.000 0.814 32 A CB 0.549 19.408 19.000 -0.235 0.000 1.206 32 A HN 0.676 nan 8.150 nan 0.000 0.482 33 Y N -1.040 119.159 120.300 -0.168 0.000 2.499 33 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 33 Y C -0.859 174.860 175.900 -0.302 0.000 0.987 33 Y CA -0.339 57.668 58.100 -0.156 0.000 1.044 33 Y CB 1.882 40.298 38.460 -0.073 0.000 1.245 33 Y HN 0.770 nan 8.280 nan 0.000 0.461 34 W N 1.913 123.157 121.300 -0.093 0.000 2.702 34 W HA 0.648 5.308 4.660 -0.000 0.000 0.331 34 W C -1.558 174.796 176.519 -0.274 0.000 1.049 34 W CA -0.737 56.600 57.345 -0.014 0.000 1.230 34 W CB 1.414 30.923 29.460 0.082 0.000 1.408 34 W HN 0.340 nan 8.180 nan 0.000 0.492 35 Y N 1.208 121.851 120.300 0.571 0.000 2.462 35 Y HA 0.364 4.914 4.550 -0.000 0.000 0.346 35 Y C -0.122 175.985 175.900 0.345 0.000 0.976 35 Y CA -1.347 56.990 58.100 0.395 0.000 1.044 35 Y CB 2.143 40.813 38.460 0.351 0.000 1.230 35 Y HN 0.288 nan 8.280 nan 0.000 0.455 36 Q N 2.847 122.797 119.800 0.251 0.000 2.316 36 Q HA 0.424 4.763 4.340 -0.000 0.000 0.264 36 Q C -1.519 174.472 176.000 -0.015 0.000 0.987 36 Q CA -0.823 54.915 55.803 -0.109 0.000 0.852 36 Q CB 1.809 30.456 28.738 -0.151 0.000 1.287 36 Q HN 0.815 nan 8.270 nan 0.000 0.448 37 Q N 3.630 123.388 119.800 -0.070 0.000 2.275 37 Q HA 0.355 4.695 4.340 -0.000 0.000 0.266 37 Q C -1.552 174.441 176.000 -0.013 0.000 1.002 37 Q CA -0.515 55.307 55.803 0.031 0.000 0.761 37 Q CB 1.560 30.391 28.738 0.156 0.000 1.255 37 Q HN 0.528 nan 8.270 nan 0.000 0.446 38 K N 3.658 124.058 120.400 -0.001 0.000 2.098 38 K HA 0.482 4.802 4.320 -0.000 0.000 0.261 38 K C -2.479 174.140 176.600 0.032 0.000 0.987 38 K CA -1.957 54.338 56.287 0.013 0.000 0.916 38 K CB 1.042 33.553 32.500 0.019 0.000 1.039 38 K HN 0.410 nan 8.250 nan 0.000 0.455 39 P HA -0.024 nan 4.420 nan 0.000 0.268 39 P C 0.559 177.880 177.300 0.034 0.000 1.204 39 P CA 0.627 63.756 63.100 0.048 0.000 0.768 39 P CB 0.632 32.367 31.700 0.060 0.000 0.842 40 G N 2.267 111.084 108.800 0.028 0.000 2.320 40 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 40 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 40 G C 0.340 175.247 174.900 0.012 0.000 1.033 40 G CA -0.215 44.897 45.100 0.018 0.000 0.620 40 G HN 0.581 nan 8.290 nan 0.000 0.517 41 R N 0.700 121.209 120.500 0.015 0.000 2.674 41 R HA 0.738 5.078 4.340 -0.000 0.000 0.266 41 R C 0.567 176.870 176.300 0.005 0.000 1.016 41 R CA -0.165 55.941 56.100 0.010 0.000 1.062 41 R CB 1.136 31.445 30.300 0.015 0.000 1.142 41 R HN 0.510 nan 8.270 nan 0.000 0.517 42 A N 2.262 125.082 122.820 0.000 0.000 2.407 42 A HA 0.363 4.683 4.320 -0.000 0.000 0.248 42 A C -2.087 175.504 177.584 0.011 0.000 1.082 42 A CA -1.189 50.843 52.037 -0.009 0.000 0.785 42 A CB -0.225 18.770 19.000 -0.009 0.000 1.020 42 A HN 0.392 nan 8.150 nan 0.000 0.489 43 P HA 0.363 nan 4.420 nan 0.000 0.272 43 P C -0.922 176.454 177.300 0.126 0.000 1.223 43 P CA -0.183 62.964 63.100 0.079 0.000 0.784 43 P CB 0.725 32.448 31.700 0.039 0.000 0.923 44 V N 3.059 123.081 119.914 0.180 0.000 2.656 44 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 44 V C 0.052 176.281 176.094 0.224 0.000 1.051 44 V CA -0.800 61.594 62.300 0.156 0.000 0.893 44 V CB 1.834 33.694 31.823 0.062 0.000 0.999 44 V HN 0.576 nan 8.190 nan 0.000 0.426 45 M N 5.007 124.723 119.600 0.193 0.000 2.184 45 M HA 0.246 4.726 4.480 -0.000 0.000 0.351 45 M C 0.581 176.879 176.300 -0.003 0.000 1.395 45 M CA -0.060 55.264 55.300 0.041 0.000 1.117 45 M CB 1.111 33.754 32.600 0.070 0.000 1.708 45 M HN 0.676 nan 8.290 nan 0.000 0.468 46 V N 4.115 124.011 119.914 -0.031 0.000 3.523 46 V HA 0.376 4.496 4.120 -0.000 0.000 0.255 46 V C 0.425 176.533 176.094 0.024 0.000 1.226 46 V CA 0.062 62.320 62.300 -0.071 0.000 1.092 46 V CB 0.303 31.994 31.823 -0.220 0.000 0.817 46 V HN 0.711 nan 8.190 nan 0.000 0.458 47 I N 1.666 122.301 120.570 0.109 0.000 2.656 47 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 47 I C -1.196 175.028 176.117 0.178 0.000 1.144 47 I CA -0.712 60.668 61.300 0.132 0.000 1.038 47 I CB 2.187 40.324 38.000 0.228 0.000 1.244 47 I HN 0.440 nan 8.210 nan 0.000 0.420 48 Y N 2.526 122.839 120.300 0.022 0.000 2.536 48 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 48 Y C 0.147 175.894 175.900 -0.254 0.000 1.000 48 Y CA -1.753 56.353 58.100 0.011 0.000 1.051 48 Y CB 1.170 39.737 38.460 0.178 0.000 1.259 48 Y HN 0.576 nan 8.280 nan 0.000 0.468 49 K N 3.675 123.716 120.400 -0.599 0.000 3.419 49 K HA -0.286 4.034 4.320 -0.000 0.000 0.272 49 K C -0.378 175.983 176.600 -0.399 0.000 0.973 49 K CA 1.112 56.953 56.287 -0.743 0.000 0.749 49 K CB -1.279 30.755 32.500 -0.777 0.000 1.403 49 K HN 0.957 nan 8.250 nan 0.000 0.456 50 D N -2.664 117.580 120.400 -0.260 0.000 2.975 50 D HA -0.273 4.367 4.640 -0.000 0.000 0.168 50 D C 1.063 177.334 176.300 -0.048 0.000 1.704 50 D CA 2.812 56.772 54.000 -0.067 0.000 1.953 50 D CB -1.048 39.782 40.800 0.049 0.000 1.364 50 D HN 0.703 nan 8.370 nan 0.000 0.409 51 T N -3.840 110.631 114.554 -0.139 0.000 3.130 51 T HA 0.131 4.481 4.350 -0.000 0.000 0.288 51 T C 0.325 174.902 174.700 -0.206 0.000 0.936 51 T CA -0.423 61.608 62.100 -0.115 0.000 0.897 51 T CB 0.980 69.803 68.868 -0.076 0.000 1.178 51 T HN -0.064 nan 8.240 nan 0.000 0.543 52 Q N 1.928 121.472 119.800 -0.427 0.000 2.243 52 Q HA 0.445 4.785 4.340 -0.000 0.000 0.252 52 Q C -0.541 175.181 176.000 -0.463 0.000 0.909 52 Q CA -0.272 55.176 55.803 -0.591 0.000 0.922 52 Q CB 2.216 30.232 28.738 -1.203 0.000 1.215 52 Q HN 0.410 nan 8.270 nan 0.000 0.427 53 R N 3.088 123.490 120.500 -0.164 0.000 2.265 53 R HA 0.400 4.740 4.340 -0.000 0.000 0.319 53 R C -2.239 174.167 176.300 0.177 0.000 1.006 53 R CA -1.529 54.579 56.100 0.013 0.000 0.880 53 R CB 0.602 30.915 30.300 0.021 0.000 1.077 53 R HN 0.308 nan 8.270 nan 0.000 0.454 54 P HA 0.011 nan 4.420 nan 0.000 0.270 54 P C -0.809 176.555 177.300 0.106 0.000 1.223 54 P CA -0.036 63.196 63.100 0.220 0.000 0.785 54 P CB 0.646 32.427 31.700 0.134 0.000 0.923 55 S N 0.717 116.461 115.700 0.074 0.000 2.549 55 S HA 0.370 4.840 4.470 -0.000 0.000 0.283 55 S C 1.442 176.061 174.600 0.032 0.000 1.320 55 S CA 0.827 59.056 58.200 0.048 0.000 1.058 55 S CB -0.146 63.074 63.200 0.033 0.000 0.882 55 S HN 0.914 nan 8.310 nan 0.000 0.498 56 G N 1.859 110.677 108.800 0.030 0.000 2.213 56 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 56 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 56 G C 0.040 174.950 174.900 0.017 0.000 0.991 56 G CA -0.464 44.650 45.100 0.023 0.000 0.629 56 G HN 0.562 nan 8.290 nan 0.000 0.517 57 I N 2.349 122.924 120.570 0.009 0.000 2.395 57 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 57 I C -1.714 174.430 176.117 0.045 0.000 1.023 57 I CA -2.851 58.430 61.300 -0.033 0.000 1.350 57 I CB 0.642 38.590 38.000 -0.088 0.000 1.409 57 I HN -0.123 nan 8.210 nan 0.000 0.507 58 P HA 0.009 nan 4.420 nan 0.000 0.265 58 P C 0.582 178.021 177.300 0.232 0.000 1.187 58 P CA -0.159 63.070 63.100 0.214 0.000 0.766 58 P CB 0.494 32.389 31.700 0.325 0.000 0.820 59 Q N 2.656 122.535 119.800 0.131 0.000 2.297 59 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 59 Q C 1.828 177.874 176.000 0.077 0.000 0.981 59 Q CA 1.456 57.313 55.803 0.090 0.000 0.876 59 Q CB -0.404 28.361 28.738 0.046 0.000 0.921 59 Q HN 0.569 nan 8.270 nan 0.000 0.446 60 R N -1.102 119.434 120.500 0.060 0.000 2.285 60 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 60 R C -0.022 176.193 176.300 -0.141 0.000 1.068 60 R CA 0.193 56.251 56.100 -0.070 0.000 1.004 60 R CB -0.248 29.958 30.300 -0.156 0.000 0.873 60 R HN -0.051 nan 8.270 nan 0.000 0.467 61 F N 1.901 121.818 119.950 -0.055 0.000 2.404 61 F HA 0.309 4.836 4.527 -0.000 0.000 0.345 61 F C 0.597 176.340 175.800 -0.095 0.000 1.110 61 F CA -0.142 57.805 58.000 -0.088 0.000 1.130 61 F CB 1.619 40.586 39.000 -0.056 0.000 1.129 61 F HN 0.124 nan 8.300 nan 0.000 0.500 62 S N 1.158 116.864 115.700 0.011 0.000 2.625 62 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 62 S C -1.024 173.533 174.600 -0.073 0.000 1.161 62 S CA -0.837 57.351 58.200 -0.020 0.000 0.820 62 S CB 1.877 65.055 63.200 -0.036 0.000 1.137 62 S HN 0.589 nan 8.310 nan 0.000 0.470 63 S N 0.059 115.735 115.700 -0.041 0.000 2.564 63 S HA 0.903 5.373 4.470 -0.000 0.000 0.274 63 S C -1.354 173.257 174.600 0.018 0.000 1.124 63 S CA -0.096 58.097 58.200 -0.012 0.000 0.869 63 S CB 1.385 64.639 63.200 0.090 0.000 1.105 63 S HN 1.814 nan 8.310 nan 0.000 0.472 64 S N 1.289 117.016 115.700 0.045 0.000 2.550 64 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 64 S C -1.161 173.475 174.600 0.060 0.000 1.145 64 S CA -0.869 57.353 58.200 0.037 0.000 0.852 64 S CB 1.310 64.515 63.200 0.009 0.000 1.119 64 S HN 0.687 nan 8.310 nan 0.000 0.465 65 T N 1.169 115.750 114.554 0.044 0.000 2.859 65 T HA 0.757 5.107 4.350 -0.000 0.000 0.281 65 T C -0.435 174.279 174.700 0.024 0.000 1.005 65 T CA -0.737 61.388 62.100 0.041 0.000 1.025 65 T CB 1.466 70.351 68.868 0.027 0.000 0.977 65 T HN 0.763 nan 8.240 nan 0.000 0.458 66 S N 1.531 117.245 115.700 0.023 0.000 2.571 66 S HA 0.572 5.042 4.470 -0.000 0.000 0.238 66 S C 0.694 175.301 174.600 0.011 0.000 1.153 66 S CA 0.375 58.583 58.200 0.013 0.000 1.141 66 S CB -0.384 62.823 63.200 0.012 0.000 1.133 66 S HN 1.413 nan 8.310 nan 0.000 0.464 67 G N 3.705 112.508 108.800 0.004 0.000 2.779 67 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.284 67 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.284 67 G C 0.676 175.577 174.900 0.001 0.000 1.326 67 G CA 0.810 45.911 45.100 0.001 0.000 0.983 67 G HN 1.575 nan 8.290 nan 0.000 0.555 68 T N -1.093 113.465 114.554 0.006 0.000 3.129 68 T HA 0.554 4.904 4.350 -0.000 0.000 0.267 68 T C 0.348 175.059 174.700 0.018 0.000 1.018 68 T CA 1.147 63.251 62.100 0.006 0.000 0.903 68 T CB 0.667 69.538 68.868 0.005 0.000 1.067 68 T HN 0.782 nan 8.240 nan 0.000 0.549 69 T N 1.835 116.406 114.554 0.028 0.000 2.824 69 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 69 T C -1.035 173.709 174.700 0.073 0.000 0.993 69 T CA -0.572 61.559 62.100 0.052 0.000 0.967 69 T CB 2.364 71.263 68.868 0.052 0.000 0.960 69 T HN 0.116 nan 8.240 nan 0.000 0.441 70 V N 3.500 123.484 119.914 0.118 0.000 2.459 70 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 70 V C -0.574 175.717 176.094 0.327 0.000 1.029 70 V CA -0.127 62.288 62.300 0.192 0.000 0.874 70 V CB 1.788 33.711 31.823 0.167 0.000 0.985 70 V HN 1.000 nan 8.190 nan 0.000 0.438 71 T N 7.737 122.434 114.554 0.239 0.000 2.792 71 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 71 T C -0.702 173.973 174.700 -0.042 0.000 0.990 71 T CA -0.238 61.937 62.100 0.125 0.000 0.960 71 T CB 1.278 70.159 68.868 0.023 0.000 0.939 71 T HN 0.635 nan 8.240 nan 0.000 0.439 72 L N 3.776 124.751 121.223 -0.414 0.000 2.276 72 L HA 0.592 4.932 4.340 -0.000 0.000 0.286 72 L C -0.235 176.354 176.870 -0.469 0.000 1.061 72 L CA 0.367 54.748 54.840 -0.765 0.000 0.807 72 L CB 0.910 42.005 42.059 -1.606 0.000 1.177 72 L HN 0.592 nan 8.230 nan 0.000 0.429 73 T N 6.573 120.927 114.554 -0.334 0.000 2.807 73 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 73 T C -0.286 174.221 174.700 -0.322 0.000 0.993 73 T CA -0.133 61.801 62.100 -0.277 0.000 0.970 73 T CB 0.918 69.677 68.868 -0.181 0.000 0.950 73 T HN 0.429 nan 8.240 nan 0.000 0.441 74 I N 2.587 122.929 120.570 -0.381 0.000 2.390 74 I HA 0.270 4.440 4.170 -0.000 0.000 0.283 74 I C 0.142 176.059 176.117 -0.333 0.000 1.016 74 I CA -0.618 60.377 61.300 -0.508 0.000 1.151 74 I CB 1.461 39.053 38.000 -0.679 0.000 1.293 74 I HN 0.490 nan 8.210 nan 0.000 0.458 75 S N 4.916 120.458 115.700 -0.263 0.000 2.400 75 S HA 0.494 4.964 4.470 -0.000 0.000 0.295 75 S C 0.751 175.255 174.600 -0.160 0.000 1.113 75 S CA -0.306 57.789 58.200 -0.174 0.000 1.064 75 S CB 0.748 63.873 63.200 -0.125 0.000 0.990 75 S HN 1.058 nan 8.310 nan 0.000 0.502 76 G N 2.290 111.005 108.800 -0.142 0.000 2.742 76 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.257 76 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.257 76 G C -0.166 174.660 174.900 -0.124 0.000 1.143 76 G CA -0.801 44.234 45.100 -0.108 0.000 1.064 76 G HN 0.658 nan 8.290 nan 0.000 0.529 77 V N 1.388 121.221 119.914 -0.135 0.000 2.788 77 V HA 0.221 4.341 4.120 -0.000 0.000 0.307 77 V C 0.676 176.733 176.094 -0.062 0.000 1.069 77 V CA 0.321 62.545 62.300 -0.127 0.000 1.173 77 V CB 1.334 33.088 31.823 -0.115 0.000 0.925 77 V HN 0.638 nan 8.190 nan 0.000 0.492 78 Q N 2.350 122.128 119.800 -0.036 0.000 2.351 78 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 78 Q C 1.050 177.070 176.000 0.033 0.000 1.077 78 Q CA -0.115 55.691 55.803 0.005 0.000 0.843 78 Q CB 1.856 30.608 28.738 0.023 0.000 1.367 78 Q HN 0.735 nan 8.270 nan 0.000 0.449 79 A N 1.660 124.505 122.820 0.042 0.000 1.948 79 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 79 A C 1.435 179.067 177.584 0.079 0.000 1.177 79 A CA 2.105 54.178 52.037 0.060 0.000 0.636 79 A CB -0.374 18.658 19.000 0.053 0.000 0.815 79 A HN 0.764 nan 8.150 nan 0.000 0.449 80 E N 0.001 120.251 120.200 0.084 0.000 2.516 80 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 80 E C -0.142 176.547 176.600 0.149 0.000 1.069 80 E CA 0.969 57.430 56.400 0.102 0.000 0.876 80 E CB -0.387 29.369 29.700 0.094 0.000 0.843 80 E HN 0.532 nan 8.360 nan 0.000 0.530 81 D N 1.452 121.953 120.400 0.168 0.000 2.340 81 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 81 D C 0.129 176.595 176.300 0.277 0.000 1.039 81 D CA 0.216 54.376 54.000 0.267 0.000 0.866 81 D CB -0.037 40.867 40.800 0.174 0.000 0.913 81 D HN 0.413 nan 8.370 nan 0.000 0.523 82 E N 0.742 121.050 120.200 0.180 0.000 2.351 82 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 82 E C -0.624 176.057 176.600 0.136 0.000 1.031 82 E CA -0.254 56.245 56.400 0.164 0.000 0.911 82 E CB 0.393 30.169 29.700 0.127 0.000 0.986 82 E HN 0.105 nan 8.360 nan 0.000 0.446 83 A N 4.478 127.374 122.820 0.127 0.000 2.490 83 A HA 0.260 4.580 4.320 -0.000 0.000 0.292 83 A C -1.648 175.895 177.584 -0.069 0.000 1.047 83 A CA -0.952 51.060 52.037 -0.041 0.000 0.632 83 A CB 0.946 19.791 19.000 -0.259 0.000 1.323 83 A HN 0.618 nan 8.150 nan 0.000 0.448 84 D N 0.255 120.576 120.400 -0.132 0.000 2.255 84 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 84 D C -1.327 174.805 176.300 -0.281 0.000 1.078 84 D CA 0.956 54.875 54.000 -0.135 0.000 0.896 84 D CB 0.816 41.538 40.800 -0.129 0.000 1.194 84 D HN 0.357 nan 8.370 nan 0.000 0.429 85 Y N 0.970 121.207 120.300 -0.105 0.000 2.376 85 Y HA 0.345 4.895 4.550 -0.000 0.000 0.340 85 Y C -0.579 175.342 175.900 0.035 0.000 0.965 85 Y CA -0.844 57.319 58.100 0.105 0.000 1.078 85 Y CB 1.368 39.933 38.460 0.174 0.000 1.193 85 Y HN 0.228 nan 8.280 nan 0.000 0.452 86 Y N 1.821 122.470 120.300 0.582 0.000 2.391 86 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 86 Y C 0.109 176.255 175.900 0.409 0.000 0.965 86 Y CA -1.431 56.955 58.100 0.476 0.000 1.067 86 Y CB 1.231 39.950 38.460 0.431 0.000 1.199 86 Y HN 0.740 nan 8.280 nan 0.000 0.450 87 c N 1.946 120.617 118.600 0.118 0.000 2.362 87 c HA 0.785 5.355 4.570 -0.000 0.000 0.363 87 c C -0.381 173.698 174.090 -0.020 0.000 1.220 87 c CA -0.560 55.491 56.329 -0.465 0.000 2.379 87 c CB 1.305 43.155 42.510 -1.101 0.000 2.351 87 c HN 0.856 nan 8.230 nan 0.000 0.582 88 Q N 0.838 120.583 119.800 -0.092 0.000 2.377 88 Q HA 0.646 4.986 4.340 -0.000 0.000 0.279 88 Q C -0.891 175.089 176.000 -0.033 0.000 1.049 88 Q CA -0.079 55.645 55.803 -0.131 0.000 0.825 88 Q CB 2.327 30.954 28.738 -0.184 0.000 1.401 88 Q HN 1.217 nan 8.270 nan 0.000 0.404 89 A N 1.364 124.139 122.820 -0.074 0.000 3.742 89 A HA 0.935 5.255 4.320 -0.000 0.000 0.282 89 A C -1.105 176.467 177.584 -0.020 0.000 1.117 89 A CA 0.543 52.597 52.037 0.029 0.000 0.624 89 A CB -0.100 18.893 19.000 -0.012 0.000 1.548 89 A HN 1.959 nan 8.150 nan 0.000 0.723 90 W N -1.672 119.630 121.300 0.003 0.000 3.642 90 W HA 0.376 5.036 4.660 -0.000 0.000 0.324 90 W C -1.235 175.294 176.519 0.017 0.000 0.162 90 W CA 0.348 57.686 57.345 -0.012 0.000 0.493 90 W CB -1.636 nan 29.460 nan 0.000 0.947 90 W HN 1.994 nan 8.180 nan 0.000 0.446 91 D N -1.442 118.963 120.400 0.008 0.000 2.781 91 D HA 0.539 5.179 4.640 -0.000 0.000 0.295 91 D C -0.056 176.253 176.300 0.015 0.000 1.143 91 D CA -0.012 54.000 54.000 0.020 0.000 1.076 91 D CB 0.206 41.011 40.800 0.009 0.000 1.444 91 D HN 1.228 nan 8.370 nan 0.000 0.567 92 N N -1.062 117.649 118.700 0.018 0.000 2.652 92 N HA 0.222 4.962 4.740 -0.000 0.000 0.259 92 N C -0.368 175.144 175.510 0.003 0.000 1.240 92 N CA -0.163 52.894 53.050 0.011 0.000 0.951 92 N CB 0.491 38.989 38.487 0.019 0.000 1.281 92 N HN 0.220 nan 8.380 nan 0.000 0.507 93 S N -1.747 113.952 115.700 -0.002 0.000 2.658 93 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 93 S C -0.246 174.350 174.600 -0.007 0.000 1.078 93 S CA 0.100 58.297 58.200 -0.004 0.000 1.124 93 S CB 0.645 63.844 63.200 -0.001 0.000 1.016 93 S HN 0.658 nan 8.310 nan 0.000 0.543 94 A N 0.948 123.761 122.820 -0.012 0.000 2.594 94 A HA 0.727 5.046 4.320 -0.000 0.000 0.296 94 A C -1.003 176.561 177.584 -0.033 0.000 1.056 94 A CA -0.454 51.574 52.037 -0.016 0.000 0.693 94 A CB 1.132 20.128 19.000 -0.006 0.000 1.278 94 A HN 0.083 nan 8.150 nan 0.000 0.408 95 S N 1.034 116.701 115.700 -0.054 0.000 2.638 95 S HA 0.811 5.281 4.470 -0.000 0.000 0.298 95 S C -0.438 174.094 174.600 -0.114 0.000 1.111 95 S CA -0.559 57.565 58.200 -0.126 0.000 1.027 95 S CB 0.970 64.033 63.200 -0.229 0.000 1.064 95 S HN 0.544 nan 8.310 nan 0.000 0.525 96 I N 1.930 122.396 120.570 -0.174 0.000 2.545 96 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 96 I C -1.193 174.822 176.117 -0.171 0.000 1.040 96 I CA -0.533 60.724 61.300 -0.073 0.000 1.068 96 I CB 1.295 39.278 38.000 -0.029 0.000 1.251 96 I HN 0.504 nan 8.210 nan 0.000 0.424 97 F N 2.269 122.229 119.950 0.016 0.000 2.480 97 F HA 0.673 5.200 4.527 0.000 0.000 0.329 97 F C 1.122 176.975 175.800 0.089 0.000 1.091 97 F CA -0.370 57.657 58.000 0.045 0.000 0.972 97 F CB 1.982 40.973 39.000 -0.015 0.000 1.150 97 F HN 0.532 nan 8.300 nan 0.000 0.467 98 G N 0.554 109.547 108.800 0.321 0.000 2.634 98 G HA2 0.354 4.314 3.960 -0.000 0.000 0.255 98 G HA3 0.354 4.314 3.960 -0.000 0.000 0.255 98 G C 1.002 176.104 174.900 0.338 0.000 1.205 98 G CA -0.196 45.053 45.100 0.248 0.000 0.884 98 G HN 0.927 nan 8.290 nan 0.000 0.549 99 G N -1.261 107.679 108.800 0.233 0.000 2.534 99 G HA2 0.458 4.418 3.960 -0.000 0.000 0.217 99 G HA3 0.458 4.418 3.960 -0.000 0.000 0.217 99 G C 0.971 176.008 174.900 0.228 0.000 1.128 99 G CA 0.963 46.200 45.100 0.228 0.000 0.784 99 G HN 2.002 nan 8.290 nan 0.000 0.542 100 G N -1.902 106.954 108.800 0.094 0.000 2.784 100 G HA2 0.214 4.174 3.960 -0.000 0.000 0.686 100 G HA3 0.214 4.174 3.960 -0.000 0.000 0.686 100 G C -0.638 174.199 174.900 -0.105 0.000 1.156 100 G CA -0.389 44.528 45.100 -0.305 0.000 0.757 100 G HN 0.621 nan 8.290 nan 0.000 0.642 101 T N 1.528 116.029 114.554 -0.089 0.000 2.840 101 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 101 T C 0.158 174.879 174.700 0.036 0.000 0.991 101 T CA -0.638 61.473 62.100 0.018 0.000 0.964 101 T CB 1.723 70.642 68.868 0.084 0.000 0.954 101 T HN 0.794 nan 8.240 nan 0.000 0.438 102 K N 3.396 123.805 120.400 0.015 0.000 2.316 102 K HA 0.429 4.749 4.320 -0.000 0.000 0.289 102 K C -0.543 176.087 176.600 0.052 0.000 1.070 102 K CA -0.690 55.616 56.287 0.032 0.000 0.928 102 K CB 0.173 32.667 32.500 -0.011 0.000 1.039 102 K HN 0.390 nan 8.250 nan 0.000 0.480 103 L N 4.673 125.979 121.223 0.137 0.000 2.265 103 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 103 L C -1.012 175.899 176.870 0.068 0.000 1.058 103 L CA 0.480 55.377 54.840 0.096 0.000 0.809 103 L CB 1.333 43.490 42.059 0.164 0.000 1.179 103 L HN 0.702 nan 8.230 nan 0.000 0.429 104 T N 4.611 119.163 114.554 -0.002 0.000 2.797 104 T HA 0.482 4.832 4.350 -0.000 0.000 0.279 104 T C -0.526 174.181 174.700 0.011 0.000 0.991 104 T CA -0.407 61.688 62.100 -0.008 0.000 0.979 104 T CB 1.505 70.293 68.868 -0.134 0.000 0.943 104 T HN 0.327 nan 8.240 nan 0.000 0.444 105 V N 5.269 125.221 119.914 0.062 0.000 2.334 105 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 105 V C 0.355 176.519 176.094 0.116 0.000 1.040 105 V CA -0.748 61.590 62.300 0.062 0.000 0.866 105 V CB 0.419 32.281 31.823 0.064 0.000 1.019 105 V HN 0.763 nan 8.190 nan 0.000 0.468 106 L N 4.744 126.034 121.223 0.111 0.000 2.615 106 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 106 L C 1.360 178.341 176.870 0.185 0.000 1.183 106 L CA 0.587 55.554 54.840 0.211 0.000 0.933 106 L CB 0.184 42.331 42.059 0.147 0.000 1.199 106 L HN 0.787 nan 8.230 nan 0.000 0.487 107 G N 3.513 112.442 108.800 0.216 0.000 3.596 107 G HA2 0.214 4.174 3.960 -0.000 0.000 0.274 107 G HA3 0.214 4.174 3.960 -0.000 0.000 0.274 107 G C -0.050 174.839 174.900 -0.019 0.000 1.007 107 G CA -0.028 45.119 45.100 0.078 0.000 0.825 107 G HN 0.639 nan 8.290 nan 0.000 0.508 108 Q N 0.001 119.764 119.800 -0.062 0.000 2.630 108 Q HA 0.488 4.828 4.340 -0.000 0.000 0.295 108 Q C -3.189 172.788 176.000 -0.038 0.000 0.944 108 Q CA -1.625 54.077 55.803 -0.170 0.000 0.766 108 Q CB 1.820 30.298 28.738 -0.433 0.000 1.471 108 Q HN -0.013 nan 8.270 nan 0.000 0.416 109 P HA 0.038 nan 4.420 nan 0.000 0.272 109 P C -0.860 176.578 177.300 0.230 0.000 1.223 109 P CA -0.291 62.868 63.100 0.098 0.000 0.784 109 P CB 0.787 32.519 31.700 0.053 0.000 0.923 110 K N 1.607 122.159 120.400 0.253 0.000 2.436 110 K HA 0.325 4.645 4.320 -0.000 0.000 0.275 110 K C -0.868 175.892 176.600 0.265 0.000 0.999 110 K CA -0.060 56.408 56.287 0.303 0.000 0.980 110 K CB 0.087 32.687 32.500 0.167 0.000 0.919 110 K HN 0.593 nan 8.250 nan 0.000 0.484 111 A N 3.156 126.175 122.820 0.331 0.000 2.375 111 A HA 0.615 4.935 4.320 -0.000 0.000 0.295 111 A C -0.864 176.849 177.584 0.214 0.000 1.066 111 A CA -0.563 51.611 52.037 0.229 0.000 0.722 111 A CB 1.262 20.383 19.000 0.202 0.000 1.206 111 A HN 0.806 nan 8.150 nan 0.000 0.435 112 A N 3.914 126.816 122.820 0.136 0.000 2.322 112 A HA 0.800 5.120 4.320 -0.000 0.000 0.269 112 A C -2.287 175.272 177.584 -0.041 0.000 1.094 112 A CA -1.447 50.617 52.037 0.045 0.000 0.807 112 A CB -0.121 18.926 19.000 0.079 0.000 1.047 112 A HN 0.616 nan 8.150 nan 0.000 0.487 113 P HA 0.206 nan 4.420 nan 0.000 0.279 113 P C -0.517 176.761 177.300 -0.037 0.000 1.239 113 P CA -0.142 62.914 63.100 -0.074 0.000 0.789 113 P CB 1.063 32.579 31.700 -0.307 0.000 0.933 114 S N 1.136 116.847 115.700 0.017 0.000 2.513 114 S HA 0.308 4.777 4.470 -0.000 0.000 0.276 114 S C 0.162 174.744 174.600 -0.030 0.000 1.254 114 S CA -0.492 57.705 58.200 -0.006 0.000 1.053 114 S CB 0.381 63.590 63.200 0.014 0.000 0.958 114 S HN 0.213 nan 8.310 nan 0.000 0.491 115 V N 3.768 123.642 119.914 -0.066 0.000 2.459 115 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 115 V C 0.013 176.040 176.094 -0.112 0.000 1.029 115 V CA -0.565 61.677 62.300 -0.097 0.000 0.874 115 V CB 2.018 33.761 31.823 -0.132 0.000 0.985 115 V HN 0.869 nan 8.190 nan 0.000 0.438 116 T N 5.957 120.434 114.554 -0.129 0.000 2.840 116 T HA 0.542 4.892 4.350 -0.000 0.000 0.287 116 T C -0.890 173.650 174.700 -0.266 0.000 0.991 116 T CA -0.281 61.685 62.100 -0.223 0.000 0.964 116 T CB 1.278 70.024 68.868 -0.202 0.000 0.954 116 T HN 0.379 nan 8.240 nan 0.000 0.438 117 L N 4.292 125.336 121.223 -0.299 0.000 2.296 117 L HA 0.708 5.048 4.340 -0.000 0.000 0.286 117 L C -1.591 175.120 176.870 -0.264 0.000 1.023 117 L CA -0.705 54.028 54.840 -0.179 0.000 0.812 117 L CB 0.327 42.334 42.059 -0.088 0.000 1.223 117 L HN 0.497 nan 8.230 nan 0.000 0.421 118 F N 6.541 126.500 119.950 0.014 0.000 2.436 118 F HA 0.591 5.118 4.527 -0.000 0.000 0.340 118 F C -1.716 174.063 175.800 -0.035 0.000 1.113 118 F CA -1.834 56.164 58.000 -0.003 0.000 1.022 118 F CB 1.028 40.015 39.000 -0.020 0.000 1.128 118 F HN 0.454 nan 8.300 nan 0.000 0.466 119 P HA 0.105 nan 4.420 nan 0.000 0.270 119 P C -2.666 174.515 177.300 -0.199 0.000 1.223 119 P CA -1.158 61.895 63.100 -0.078 0.000 0.785 119 P CB -0.149 31.613 31.700 0.103 0.000 0.923 120 P HA 0.005 nan 4.420 nan 0.000 0.266 120 P C 0.284 177.464 177.300 -0.200 0.000 1.195 120 P CA 0.253 63.112 63.100 -0.401 0.000 0.768 120 P CB 0.128 31.448 31.700 -0.634 0.000 0.838 121 S N 1.799 117.420 115.700 -0.132 0.000 2.549 121 S HA 0.037 4.507 4.470 -0.000 0.000 0.283 121 S C 1.367 175.938 174.600 -0.048 0.000 1.320 121 S CA -0.149 58.008 58.200 -0.071 0.000 1.058 121 S CB -0.181 62.974 63.200 -0.076 0.000 0.882 121 S HN 0.364 nan 8.310 nan 0.000 0.498 122 S N 3.716 119.413 115.700 -0.006 0.000 2.383 122 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 122 S C 1.727 176.329 174.600 0.002 0.000 1.030 122 S CA 1.448 59.658 58.200 0.016 0.000 1.002 122 S CB -0.436 62.785 63.200 0.034 0.000 0.829 122 S HN 0.907 nan 8.310 nan 0.000 0.467 123 E N 1.092 121.285 120.200 -0.010 0.000 2.058 123 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 123 E C 2.172 178.759 176.600 -0.022 0.000 0.997 123 E CA 1.216 57.608 56.400 -0.014 0.000 0.801 123 E CB -0.107 29.581 29.700 -0.020 0.000 0.746 123 E HN 0.629 nan 8.360 nan 0.000 0.450 124 E N 0.209 120.386 120.200 -0.038 0.000 2.077 124 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 124 E C 2.283 178.859 176.600 -0.039 0.000 0.989 124 E CA 0.875 57.246 56.400 -0.048 0.000 0.800 124 E CB -0.057 29.599 29.700 -0.074 0.000 0.746 124 E HN 0.302 nan 8.360 nan 0.000 0.452 125 L N 0.775 121.977 121.223 -0.035 0.000 2.079 125 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 125 L C 2.627 179.503 176.870 0.011 0.000 1.081 125 L CA 0.906 55.743 54.840 -0.005 0.000 0.752 125 L CB -0.330 41.744 42.059 0.026 0.000 0.896 125 L HN 0.177 nan 8.230 nan 0.000 0.433 126 Q N -0.206 119.599 119.800 0.007 0.000 2.167 126 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 126 Q C 2.143 178.145 176.000 0.002 0.000 0.970 126 Q CA 1.403 57.212 55.803 0.009 0.000 0.855 126 Q CB -0.427 28.315 28.738 0.007 0.000 0.911 126 Q HN 0.494 nan 8.270 nan 0.000 0.438 127 A N 1.160 123.975 122.820 -0.007 0.000 2.261 127 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 127 A C 0.509 178.087 177.584 -0.010 0.000 1.223 127 A CA 0.056 52.086 52.037 -0.011 0.000 0.833 127 A CB -0.534 18.454 19.000 -0.019 0.000 0.830 127 A HN 0.458 nan 8.150 nan 0.000 0.483 128 N N -0.236 118.463 118.700 -0.003 0.000 2.714 128 N HA -0.131 4.609 4.740 -0.000 0.000 0.253 128 N C -1.064 174.441 175.510 -0.007 0.000 1.024 128 N CA 1.059 54.111 53.050 0.003 0.000 0.726 128 N CB -0.451 38.040 38.487 0.007 0.000 0.908 128 N HN 0.483 nan 8.380 nan 0.000 0.542 129 K N -0.304 120.082 120.400 -0.023 0.000 2.533 129 K HA 0.758 5.078 4.320 -0.000 0.000 0.272 129 K C -1.038 175.518 176.600 -0.074 0.000 0.985 129 K CA -0.500 55.762 56.287 -0.042 0.000 0.876 129 K CB 1.897 34.367 32.500 -0.051 0.000 1.452 129 K HN 0.187 nan 8.250 nan 0.000 0.439 130 A N 0.795 123.548 122.820 -0.112 0.000 2.408 130 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 130 A C -1.105 176.346 177.584 -0.221 0.000 1.040 130 A CA -0.545 51.368 52.037 -0.206 0.000 0.707 130 A CB 1.220 20.062 19.000 -0.264 0.000 1.235 130 A HN 0.456 nan 8.150 nan 0.000 0.418 131 T N 3.029 117.454 114.554 -0.215 0.000 2.809 131 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 131 T C -0.626 173.961 174.700 -0.189 0.000 0.992 131 T CA -0.223 61.781 62.100 -0.159 0.000 0.957 131 T CB 0.673 69.519 68.868 -0.037 0.000 0.942 131 T HN 0.396 nan 8.240 nan 0.000 0.439 132 L N 3.673 124.753 121.223 -0.237 0.000 2.292 132 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 132 L C -0.264 176.627 176.870 0.035 0.000 1.065 132 L CA -0.360 54.395 54.840 -0.142 0.000 0.806 132 L CB 1.455 43.392 42.059 -0.203 0.000 1.175 132 L HN 0.398 nan 8.230 nan 0.000 0.431 133 V N 2.412 122.402 119.914 0.127 0.000 2.409 133 V HA 0.333 4.452 4.120 -0.000 0.000 0.291 133 V C -0.522 175.647 176.094 0.125 0.000 1.020 133 V CA -0.629 61.684 62.300 0.023 0.000 0.848 133 V CB 1.619 33.460 31.823 0.030 0.000 0.990 133 V HN 0.862 nan 8.190 nan 0.000 0.430 134 c N 7.690 126.325 118.600 0.058 0.000 2.301 134 c HA 0.712 5.282 4.570 -0.000 0.000 0.323 134 c C -0.380 173.665 174.090 -0.075 0.000 1.265 134 c CA -0.545 55.767 56.329 -0.029 0.000 1.503 134 c CB -0.712 41.682 42.510 -0.192 0.000 2.195 134 c HN 0.858 nan 8.230 nan 0.000 0.477 135 L N 7.161 128.361 121.223 -0.039 0.000 2.322 135 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 135 L C -0.469 176.402 176.870 0.002 0.000 1.014 135 L CA -0.456 54.386 54.840 0.003 0.000 0.815 135 L CB 1.503 43.608 42.059 0.076 0.000 1.247 135 L HN 0.541 nan 8.230 nan 0.000 0.421 136 I N 2.582 123.182 120.570 0.051 0.000 2.439 136 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 136 I C -0.273 175.988 176.117 0.240 0.000 1.021 136 I CA -0.083 61.257 61.300 0.067 0.000 1.091 136 I CB 1.926 39.908 38.000 -0.030 0.000 1.242 136 I HN 0.634 nan 8.210 nan 0.000 0.439 137 S N 2.423 118.257 115.700 0.223 0.000 2.661 137 S HA 0.558 5.028 4.470 -0.000 0.000 0.285 137 S C -0.522 174.215 174.600 0.229 0.000 1.138 137 S CA -0.778 57.557 58.200 0.224 0.000 0.855 137 S CB 2.040 65.305 63.200 0.108 0.000 1.136 137 S HN 0.668 nan 8.310 nan 0.000 0.484 138 D N 0.098 120.557 120.400 0.099 0.000 2.772 138 D HA -0.128 4.512 4.640 -0.000 0.000 0.233 138 D C -0.496 175.880 176.300 0.127 0.000 1.143 138 D CA 1.316 55.353 54.000 0.062 0.000 0.700 138 D CB -1.798 39.039 40.800 0.061 0.000 1.076 138 D HN 0.555 nan 8.370 nan 0.000 0.430 139 F N -0.936 119.044 119.950 0.051 0.000 2.470 139 F HA 0.732 5.259 4.527 -0.000 0.000 0.329 139 F C -0.464 175.473 175.800 0.228 0.000 1.072 139 F CA -1.502 56.486 58.000 -0.021 0.000 0.989 139 F CB 1.276 40.069 39.000 -0.345 0.000 1.193 139 F HN -0.091 nan 8.300 nan 0.000 0.481 140 Y N 3.192 123.645 120.300 0.254 0.000 2.441 140 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 140 Y C -2.956 173.155 175.900 0.351 0.000 1.061 140 Y CA -2.743 55.511 58.100 0.256 0.000 1.032 140 Y CB 2.416 40.985 38.460 0.182 0.000 1.266 140 Y HN 0.525 nan 8.280 nan 0.000 0.441 141 P HA 0.134 nan 4.420 nan 0.000 0.272 141 P C 0.062 177.238 177.300 -0.206 0.000 1.230 141 P CA 0.033 62.709 63.100 -0.707 0.000 0.788 141 P CB 0.848 32.183 31.700 -0.608 0.000 0.949 142 G N 0.214 108.606 108.800 -0.680 0.000 3.316 142 G HA2 0.433 4.393 3.960 -0.000 0.000 0.255 142 G HA3 0.433 4.393 3.960 -0.000 0.000 0.255 142 G C -0.066 174.696 174.900 -0.231 0.000 0.880 142 G CA -0.028 44.503 45.100 -0.949 0.000 1.956 142 G HN 0.721 nan 8.290 nan 0.000 0.634 143 A N 0.232 123.116 122.820 0.107 0.000 2.488 143 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 143 A C -0.633 177.005 177.584 0.090 0.000 1.044 143 A CA -0.446 51.636 52.037 0.074 0.000 0.693 143 A CB 1.744 20.729 19.000 -0.024 0.000 1.272 143 A HN 1.318 nan 8.150 nan 0.000 0.402 144 V N -1.390 118.519 119.914 -0.008 0.000 3.159 144 V HA 0.944 5.064 4.120 -0.000 0.000 0.308 144 V C -0.454 175.597 176.094 -0.070 0.000 1.190 144 V CA -0.675 61.553 62.300 -0.120 0.000 1.037 144 V CB 1.525 33.120 31.823 -0.380 0.000 1.060 144 V HN 0.859 nan 8.190 nan 0.000 0.437 145 T N 1.422 115.928 114.554 -0.080 0.000 2.848 145 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 145 T C -0.826 173.826 174.700 -0.080 0.000 0.995 145 T CA -0.382 61.688 62.100 -0.049 0.000 0.970 145 T CB 1.636 70.485 68.868 -0.032 0.000 0.976 145 T HN 0.782 nan 8.240 nan 0.000 0.441 146 V N 2.628 122.507 119.914 -0.057 0.000 2.409 146 V HA 0.846 4.966 4.120 -0.000 0.000 0.291 146 V C -0.040 176.020 176.094 -0.058 0.000 1.020 146 V CA -0.820 61.417 62.300 -0.104 0.000 0.848 146 V CB 1.267 33.039 31.823 -0.085 0.000 0.990 146 V HN 1.066 nan 8.190 nan 0.000 0.430 147 A N 4.304 127.053 122.820 -0.119 0.000 2.371 147 A HA 0.851 5.171 4.320 -0.000 0.000 0.311 147 A C -1.557 175.967 177.584 -0.100 0.000 1.068 147 A CA -0.561 51.461 52.037 -0.025 0.000 0.744 147 A CB 0.997 19.995 19.000 -0.005 0.000 1.239 147 A HN 0.787 nan 8.150 nan 0.000 0.435 148 W N 1.880 123.198 121.300 0.029 0.000 2.496 148 W HA 0.600 5.260 4.660 -0.000 0.000 0.327 148 W C 0.070 176.613 176.519 0.041 0.000 1.086 148 W CA -0.250 57.125 57.345 0.051 0.000 1.222 148 W CB 1.737 31.241 29.460 0.075 0.000 1.304 148 W HN 0.397 nan 8.180 nan 0.000 0.547 149 K N 2.114 122.683 120.400 0.282 0.000 2.371 149 K HA 0.759 5.079 4.320 -0.000 0.000 0.251 149 K C -1.060 175.559 176.600 0.033 0.000 0.934 149 K CA -1.069 55.289 56.287 0.119 0.000 0.798 149 K CB 2.091 34.618 32.500 0.045 0.000 1.204 149 K HN 0.472 nan 8.250 nan 0.000 0.427 150 A N 2.810 125.515 122.820 -0.191 0.000 2.293 150 A HA 0.469 4.789 4.320 -0.000 0.000 0.312 150 A C 0.076 177.447 177.584 -0.355 0.000 1.309 150 A CA -0.273 51.360 52.037 -0.673 0.000 0.839 150 A CB 0.147 18.553 19.000 -0.991 0.000 1.155 150 A HN 0.842 nan 8.150 nan 0.000 0.501 151 D N 1.426 121.675 120.400 -0.251 0.000 4.471 151 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 151 D C 1.141 177.408 176.300 -0.056 0.000 0.625 151 D CA 2.540 56.485 54.000 -0.092 0.000 1.190 151 D CB -1.027 39.755 40.800 -0.030 0.000 0.677 151 D HN 0.598 nan 8.370 nan 0.000 0.467 152 S N -0.568 115.110 115.700 -0.037 0.000 2.666 152 S HA 0.226 4.696 4.470 -0.000 0.000 0.239 152 S C -0.015 174.577 174.600 -0.014 0.000 1.031 152 S CA -0.132 58.056 58.200 -0.020 0.000 1.015 152 S CB 1.173 64.367 63.200 -0.010 0.000 0.981 152 S HN 0.282 nan 8.310 nan 0.000 0.547 153 S N 4.919 120.604 115.700 -0.024 0.000 2.528 153 S HA 0.283 4.753 4.470 -0.000 0.000 0.277 153 S C -2.402 172.201 174.600 0.005 0.000 1.297 153 S CA -0.933 57.262 58.200 -0.008 0.000 1.052 153 S CB 0.341 63.536 63.200 -0.008 0.000 0.917 153 S HN 0.264 nan 8.310 nan 0.000 0.492 154 P HA 0.152 nan 4.420 nan 0.000 0.265 154 P C -0.900 176.441 177.300 0.068 0.000 1.193 154 P CA 0.081 63.216 63.100 0.059 0.000 0.765 154 P CB 0.331 32.062 31.700 0.052 0.000 0.823 155 I N 3.723 124.361 120.570 0.113 0.000 2.433 155 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 155 I C 1.356 177.541 176.117 0.113 0.000 1.001 155 I CA -0.559 60.803 61.300 0.103 0.000 1.119 155 I CB 2.191 40.267 38.000 0.126 0.000 1.289 155 I HN 0.188 nan 8.210 nan 0.000 0.438 156 K N 3.661 124.107 120.400 0.075 0.000 2.391 156 K HA 0.367 4.687 4.320 -0.000 0.000 0.197 156 K C 0.341 176.968 176.600 0.044 0.000 1.087 156 K CA 0.084 56.416 56.287 0.075 0.000 1.012 156 K CB 1.264 33.802 32.500 0.064 0.000 0.925 156 K HN 0.673 nan 8.250 nan 0.000 0.547 157 A N 0.205 123.038 122.820 0.022 0.000 2.303 157 A HA 0.568 4.888 4.320 -0.000 0.000 0.317 157 A C 0.781 178.343 177.584 -0.035 0.000 1.149 157 A CA 0.375 52.413 52.037 0.003 0.000 0.822 157 A CB 0.467 19.472 19.000 0.009 0.000 1.131 157 A HN 0.366 nan 8.150 nan 0.000 0.493 158 G N 0.134 108.910 108.800 -0.040 0.000 2.147 158 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.244 158 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.244 158 G C -0.031 174.802 174.900 -0.112 0.000 1.005 158 G CA 0.210 45.265 45.100 -0.074 0.000 0.713 158 G HN 1.380 nan 8.290 nan 0.000 0.515 159 V N 0.426 120.300 119.914 -0.068 0.000 2.483 159 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 159 V C -0.217 175.911 176.094 0.057 0.000 1.035 159 V CA -0.858 61.417 62.300 -0.041 0.000 0.896 159 V CB 1.901 33.749 31.823 0.042 0.000 0.986 159 V HN 0.271 nan 8.190 nan 0.000 0.447 160 E N 2.383 122.658 120.200 0.124 0.000 2.241 160 E HA 0.520 4.870 4.350 -0.000 0.000 0.263 160 E C -0.998 175.750 176.600 0.246 0.000 0.882 160 E CA -0.369 56.119 56.400 0.148 0.000 0.769 160 E CB 2.369 32.128 29.700 0.098 0.000 1.185 160 E HN 0.671 nan 8.360 nan 0.000 0.415 161 T N 1.470 116.145 114.554 0.202 0.000 2.861 161 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 161 T C 0.169 174.972 174.700 0.172 0.000 1.003 161 T CA -0.746 61.480 62.100 0.209 0.000 0.977 161 T CB 1.524 70.498 68.868 0.175 0.000 0.996 161 T HN 0.465 nan 8.240 nan 0.000 0.448 162 T N 0.299 114.963 114.554 0.183 0.000 2.874 162 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 162 T C 0.376 175.165 174.700 0.149 0.000 0.994 162 T CA -0.659 61.536 62.100 0.158 0.000 1.015 162 T CB 0.558 69.529 68.868 0.171 0.000 1.028 162 T HN 0.408 nan 8.240 nan 0.000 0.523 163 T N 3.648 118.284 114.554 0.137 0.000 2.913 163 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 163 T C -2.236 172.575 174.700 0.185 0.000 1.029 163 T CA -0.621 61.565 62.100 0.143 0.000 1.104 163 T CB 0.354 69.295 68.868 0.120 0.000 0.964 163 T HN 0.524 nan 8.240 nan 0.000 0.532 164 P HA 0.158 nan 4.420 nan 0.000 0.264 164 P C -0.960 176.532 177.300 0.320 0.000 1.183 164 P CA 0.056 63.349 63.100 0.322 0.000 0.763 164 P CB 0.424 32.325 31.700 0.336 0.000 0.807 165 S N 1.793 117.647 115.700 0.256 0.000 2.526 165 S HA 0.335 4.805 4.470 -0.000 0.000 0.293 165 S C -0.478 174.058 174.600 -0.106 0.000 1.092 165 S CA -0.992 57.278 58.200 0.117 0.000 0.980 165 S CB 1.473 64.706 63.200 0.056 0.000 1.048 165 S HN 0.336 nan 8.310 nan 0.000 0.483 166 K N 2.260 122.441 120.400 -0.366 0.000 2.412 166 K HA 0.105 4.425 4.320 -0.000 0.000 0.284 166 K C -0.049 176.344 176.600 -0.345 0.000 1.046 166 K CA 0.098 55.962 56.287 -0.704 0.000 0.999 166 K CB 0.349 32.499 32.500 -0.582 0.000 0.941 166 K HN 0.583 nan 8.250 nan 0.000 0.474 167 Q N 1.198 120.800 119.800 -0.330 0.000 2.407 167 Q HA 0.016 4.356 4.340 -0.000 0.000 0.214 167 Q C 1.474 177.379 176.000 -0.158 0.000 1.043 167 Q CA 0.001 55.696 55.803 -0.181 0.000 0.983 167 Q CB 1.009 29.661 28.738 -0.143 0.000 1.211 167 Q HN 0.882 nan 8.270 nan 0.000 0.564 168 S N 0.766 116.406 115.700 -0.101 0.000 2.370 168 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 168 S C 1.229 175.779 174.600 -0.085 0.000 1.033 168 S CA 1.642 59.794 58.200 -0.080 0.000 1.011 168 S CB -0.436 62.732 63.200 -0.054 0.000 0.852 168 S HN 0.811 nan 8.310 nan 0.000 0.457 169 N N 2.227 120.877 118.700 -0.084 0.000 2.501 169 N HA -0.041 4.699 4.740 -0.000 0.000 0.195 169 N C 0.065 175.512 175.510 -0.105 0.000 1.213 169 N CA 0.625 53.627 53.050 -0.079 0.000 0.864 169 N CB -1.165 37.286 38.487 -0.060 0.000 0.999 169 N HN 0.588 nan 8.380 nan 0.000 0.454 170 N N -1.058 117.557 118.700 -0.142 0.000 2.936 170 N HA -0.159 4.581 4.740 -0.000 0.000 0.236 170 N C -0.790 174.618 175.510 -0.170 0.000 0.930 170 N CA 0.881 53.827 53.050 -0.174 0.000 0.966 170 N CB -0.850 37.550 38.487 -0.144 0.000 1.090 170 N HN 0.551 nan 8.380 nan 0.000 0.592 171 K N -0.195 120.121 120.400 -0.140 0.000 2.177 171 K HA 0.484 4.804 4.320 -0.000 0.000 0.238 171 K C -0.392 176.080 176.600 -0.215 0.000 1.015 171 K CA -0.304 55.958 56.287 -0.041 0.000 0.922 171 K CB 0.625 33.112 32.500 -0.021 0.000 1.127 171 K HN -0.055 nan 8.250 nan 0.000 0.469 172 Y N -0.559 119.471 120.300 -0.450 0.000 2.567 172 Y HA 0.566 5.116 4.550 0.000 0.000 0.333 172 Y C -0.132 175.340 175.900 -0.714 0.000 1.106 172 Y CA -0.782 56.934 58.100 -0.640 0.000 1.157 172 Y CB 2.055 39.968 38.460 -0.913 0.000 1.277 172 Y HN 0.618 nan 8.280 nan 0.000 0.490 173 A N 0.675 123.400 122.820 -0.158 0.000 2.498 173 A HA 0.976 5.296 4.320 -0.000 0.000 0.298 173 A C -1.484 176.266 177.584 0.276 0.000 1.075 173 A CA -0.233 51.868 52.037 0.107 0.000 0.714 173 A CB 1.351 20.396 19.000 0.074 0.000 1.299 173 A HN 1.013 nan 8.150 nan 0.000 0.407 174 A N 0.276 123.309 122.820 0.355 0.000 2.609 174 A HA 0.900 5.220 4.320 -0.000 0.000 0.291 174 A C -0.580 177.104 177.584 0.165 0.000 1.096 174 A CA -0.358 51.839 52.037 0.267 0.000 0.684 174 A CB 1.355 20.533 19.000 0.295 0.000 1.282 174 A HN 1.381 nan 8.150 nan 0.000 0.412 175 S N -0.236 115.549 115.700 0.142 0.000 2.549 175 S HA 0.813 5.283 4.470 -0.000 0.000 0.280 175 S C -0.567 174.088 174.600 0.091 0.000 1.109 175 S CA -0.512 57.727 58.200 0.065 0.000 0.905 175 S CB 1.787 65.038 63.200 0.085 0.000 1.081 175 S HN 1.082 nan 8.310 nan 0.000 0.477 176 S N 0.853 116.565 115.700 0.021 0.000 2.542 176 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 176 S C -2.095 172.595 174.600 0.150 0.000 1.089 176 S CA -0.469 57.869 58.200 0.229 0.000 0.961 176 S CB 0.625 64.038 63.200 0.354 0.000 1.062 176 S HN 0.559 nan 8.310 nan 0.000 0.483 177 Y N 2.417 122.859 120.300 0.237 0.000 2.346 177 Y HA 0.563 5.112 4.550 -0.000 0.000 0.332 177 Y C -0.555 175.217 175.900 -0.213 0.000 0.985 177 Y CA -0.811 57.324 58.100 0.058 0.000 1.112 177 Y CB 1.653 40.117 38.460 0.006 0.000 1.170 177 Y HN 0.537 nan 8.280 nan 0.000 0.447 178 L N 3.124 124.068 121.223 -0.464 0.000 2.272 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 178 L C -0.424 176.215 176.870 -0.385 0.000 1.032 178 L CA -0.041 54.364 54.840 -0.726 0.000 0.810 178 L CB 1.094 42.267 42.059 -1.477 0.000 1.205 178 L HN 0.521 nan 8.230 nan 0.000 0.422 179 S N 6.061 121.611 115.700 -0.250 0.000 2.480 179 S HA 0.771 5.241 4.470 -0.000 0.000 0.286 179 S C -0.384 174.119 174.600 -0.163 0.000 1.180 179 S CA -0.467 57.630 58.200 -0.173 0.000 1.075 179 S CB 0.718 63.851 63.200 -0.112 0.000 0.996 179 S HN 0.553 nan 8.310 nan 0.000 0.487 180 L N 1.574 122.709 121.223 -0.148 0.000 2.341 180 L HA 0.605 4.945 4.340 -0.000 0.000 0.254 180 L C 0.475 177.325 176.870 -0.034 0.000 1.040 180 L CA -1.103 53.688 54.840 -0.083 0.000 0.837 180 L CB 2.160 44.157 42.059 -0.104 0.000 1.425 180 L HN 0.635 nan 8.230 nan 0.000 0.414 181 T N -3.410 111.161 114.554 0.028 0.000 2.882 181 T HA 0.298 4.648 4.350 -0.000 0.000 0.287 181 T C -2.143 172.614 174.700 0.095 0.000 1.014 181 T CA -1.604 60.523 62.100 0.045 0.000 1.049 181 T CB 1.490 70.393 68.868 0.058 0.000 1.001 181 T HN 0.298 nan 8.240 nan 0.000 0.525 182 P HA -0.066 nan 4.420 nan 0.000 0.218 182 P C 1.596 179.021 177.300 0.209 0.000 1.148 182 P CA 0.779 63.984 63.100 0.174 0.000 0.822 182 P CB 0.128 31.899 31.700 0.117 0.000 0.784 183 E N -0.322 119.961 120.200 0.138 0.000 2.106 183 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 183 E C 2.055 178.745 176.600 0.150 0.000 0.984 183 E CA 1.157 57.625 56.400 0.113 0.000 0.806 183 E CB -0.464 29.280 29.700 0.074 0.000 0.750 183 E HN 0.441 nan 8.360 nan 0.000 0.458 184 Q N -0.299 119.623 119.800 0.203 0.000 2.124 184 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 184 Q C 2.029 178.322 176.000 0.489 0.000 0.977 184 Q CA 1.084 57.075 55.803 0.312 0.000 0.850 184 Q CB -0.304 28.613 28.738 0.297 0.000 0.901 184 Q HN 0.462 nan 8.270 nan 0.000 0.429 185 W N 1.885 123.293 121.300 0.180 0.000 2.335 185 W HA -0.220 4.440 4.660 -0.000 0.000 0.311 185 W C 1.032 177.696 176.519 0.242 0.000 1.213 185 W CA 1.168 58.606 57.345 0.157 0.000 1.274 185 W CB 0.107 29.564 29.460 -0.005 0.000 1.148 185 W HN 0.014 nan 8.180 nan 0.000 0.498 186 K N 0.193 120.559 120.400 -0.057 0.000 2.459 186 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 186 K C 1.546 178.066 176.600 -0.132 0.000 1.030 186 K CA 0.789 56.945 56.287 -0.218 0.000 1.026 186 K CB 0.016 32.457 32.500 -0.100 0.000 0.809 186 K HN -0.124 nan 8.250 nan 0.000 0.504 187 S N 0.285 115.947 115.700 -0.062 0.000 2.660 187 S HA 0.102 4.572 4.470 -0.000 0.000 0.227 187 S C -0.620 173.727 174.600 -0.421 0.000 0.948 187 S CA -0.120 57.962 58.200 -0.196 0.000 0.948 187 S CB -0.099 62.983 63.200 -0.196 0.000 0.779 187 S HN 0.283 nan 8.310 nan 0.000 0.487 188 H N -0.309 118.719 119.070 -0.068 0.000 2.895 188 H HA 0.439 4.995 4.556 -0.000 0.000 0.373 188 H C 0.712 175.958 175.328 -0.137 0.000 1.174 188 H CA -1.076 54.902 56.048 -0.117 0.000 1.144 188 H CB 0.994 30.616 29.762 -0.233 0.000 1.793 188 H HN -0.198 nan 8.280 nan 0.000 0.551 189 R N 0.746 121.242 120.500 -0.008 0.000 2.090 189 R HA 0.046 4.386 4.340 -0.000 0.000 0.228 189 R C -0.011 176.278 176.300 -0.019 0.000 1.110 189 R CA 0.809 56.889 56.100 -0.033 0.000 0.973 189 R CB -0.298 29.987 30.300 -0.024 0.000 0.869 189 R HN 0.599 nan 8.270 nan 0.000 0.440 190 S N -1.486 114.210 115.700 -0.007 0.000 2.567 190 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 190 S C -1.447 173.175 174.600 0.037 0.000 1.152 190 S CA -1.060 57.176 58.200 0.061 0.000 0.835 190 S CB 1.300 64.532 63.200 0.054 0.000 1.115 190 S HN 0.087 nan 8.310 nan 0.000 0.459 191 Y N 0.456 120.863 120.300 0.177 0.000 2.446 191 Y HA 0.750 5.300 4.550 -0.000 0.000 0.345 191 Y C 0.284 176.305 175.900 0.202 0.000 0.984 191 Y CA -0.366 57.866 58.100 0.220 0.000 1.058 191 Y CB 2.696 41.368 38.460 0.353 0.000 1.220 191 Y HN 0.854 nan 8.280 nan 0.000 0.455 192 S N 1.214 117.093 115.700 0.298 0.000 2.542 192 S HA 0.469 4.939 4.470 -0.000 0.000 0.293 192 S C -1.447 173.144 174.600 -0.015 0.000 1.089 192 S CA -0.709 57.565 58.200 0.123 0.000 0.961 192 S CB 1.651 64.873 63.200 0.037 0.000 1.062 192 S HN 0.746 nan 8.310 nan 0.000 0.483 193 c N 4.118 122.557 118.600 -0.269 0.000 2.298 193 c HA 0.688 5.258 4.570 -0.000 0.000 0.323 193 c C -0.698 173.144 174.090 -0.414 0.000 1.284 193 c CA -0.395 55.510 56.329 -0.708 0.000 1.577 193 c CB -0.613 41.345 42.510 -0.919 0.000 2.249 193 c HN 0.945 nan 8.230 nan 0.000 0.497 194 Q N 4.702 124.283 119.800 -0.365 0.000 2.340 194 Q HA 0.777 5.117 4.340 -0.000 0.000 0.268 194 Q C -1.580 174.286 176.000 -0.223 0.000 1.031 194 Q CA -0.800 54.866 55.803 -0.227 0.000 0.804 194 Q CB 1.817 30.471 28.738 -0.138 0.000 1.286 194 Q HN 0.474 nan 8.270 nan 0.000 0.448 195 V N 2.423 122.221 119.914 -0.193 0.000 2.407 195 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 195 V C -0.409 175.605 176.094 -0.133 0.000 1.018 195 V CA -0.510 61.676 62.300 -0.190 0.000 0.842 195 V CB 1.690 33.371 31.823 -0.237 0.000 0.996 195 V HN 0.928 nan 8.190 nan 0.000 0.426 196 T N 4.427 118.918 114.554 -0.104 0.000 2.829 196 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 196 T C -0.579 174.104 174.700 -0.027 0.000 0.990 196 T CA -0.263 61.801 62.100 -0.059 0.000 1.028 196 T CB 0.587 69.424 68.868 -0.052 0.000 0.951 196 T HN 0.773 nan 8.240 nan 0.000 0.460 197 H N 2.508 121.502 119.070 -0.128 0.000 3.018 197 H HA 0.143 4.699 4.556 -0.000 0.000 0.334 197 H C -0.570 174.712 175.328 -0.076 0.000 0.983 197 H CA -0.464 55.508 56.048 -0.127 0.000 1.363 197 H CB 0.790 30.462 29.762 -0.150 0.000 1.668 197 H HN 0.632 nan 8.280 nan 0.000 0.513 198 E N 3.719 123.697 120.200 -0.370 0.000 2.297 198 E HA -0.234 4.116 4.350 -0.000 0.000 0.228 198 E C 1.126 177.647 176.600 -0.132 0.000 1.213 198 E CA 1.299 57.529 56.400 -0.282 0.000 0.712 198 E CB -1.739 27.738 29.700 -0.372 0.000 1.202 198 E HN 1.155 nan 8.360 nan 0.000 0.376 199 G N -1.203 107.542 108.800 -0.092 0.000 2.458 199 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.237 199 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.237 199 G C 0.523 175.401 174.900 -0.037 0.000 1.113 199 G CA 0.509 45.575 45.100 -0.056 0.000 0.655 199 G HN 0.494 nan 8.290 nan 0.000 0.513 200 S N 1.211 116.896 115.700 -0.024 0.000 2.565 200 S HA 0.576 5.046 4.470 -0.000 0.000 0.276 200 S C 0.162 174.754 174.600 -0.013 0.000 1.326 200 S CA 0.449 58.643 58.200 -0.010 0.000 1.045 200 S CB 1.573 64.779 63.200 0.010 0.000 0.918 200 S HN 0.517 nan 8.310 nan 0.000 0.505 201 T N 2.694 117.232 114.554 -0.026 0.000 2.786 201 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 201 T C -0.384 174.286 174.700 -0.050 0.000 0.992 201 T CA -0.489 61.584 62.100 -0.044 0.000 0.954 201 T CB 0.959 69.799 68.868 -0.047 0.000 0.934 201 T HN 0.313 nan 8.240 nan 0.000 0.440 202 V N 3.689 123.562 119.914 -0.070 0.000 2.439 202 V HA 0.527 4.647 4.120 -0.000 0.000 0.282 202 V C 0.219 176.254 176.094 -0.099 0.000 1.039 202 V CA -0.608 61.647 62.300 -0.075 0.000 0.913 202 V CB 1.487 33.259 31.823 -0.086 0.000 0.983 202 V HN 0.864 nan 8.190 nan 0.000 0.460 203 E N 3.460 123.608 120.200 -0.087 0.000 2.317 203 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 203 E C -1.439 175.108 176.600 -0.089 0.000 0.885 203 E CA -0.956 55.383 56.400 -0.102 0.000 0.760 203 E CB 2.258 31.911 29.700 -0.079 0.000 1.227 203 E HN 0.505 nan 8.360 nan 0.000 0.434 204 K N 0.872 121.210 120.400 -0.104 0.000 2.375 204 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 204 K C -1.456 175.122 176.600 -0.037 0.000 0.942 204 K CA -0.511 55.731 56.287 -0.076 0.000 0.806 204 K CB 2.400 34.838 32.500 -0.104 0.000 1.227 204 K HN 0.445 nan 8.250 nan 0.000 0.430 205 T N 0.660 115.218 114.554 0.007 0.000 2.900 205 T HA 0.663 5.013 4.350 -0.000 0.000 0.295 205 T C -1.073 173.694 174.700 0.112 0.000 1.044 205 T CA -0.852 61.290 62.100 0.070 0.000 0.995 205 T CB 1.336 70.236 68.868 0.053 0.000 1.072 205 T HN 0.354 nan 8.240 nan 0.000 0.473 206 V N -0.808 119.232 119.914 0.211 0.000 2.876 206 V HA 1.039 5.159 4.120 -0.000 0.000 0.312 206 V C -0.630 175.655 176.094 0.319 0.000 1.085 206 V CA -1.347 61.113 62.300 0.266 0.000 0.945 206 V CB 1.450 33.480 31.823 0.345 0.000 1.017 206 V HN 1.157 nan 8.190 nan 0.000 0.428 207 A N 4.127 127.087 122.820 0.232 0.000 2.365 207 A HA 1.006 5.326 4.320 -0.000 0.000 0.318 207 A C -2.147 175.411 177.584 -0.044 0.000 1.091 207 A CA -1.600 50.479 52.037 0.070 0.000 0.763 207 A CB 1.108 20.127 19.000 0.031 0.000 1.248 207 A HN 0.889 nan 8.150 nan 0.000 0.442 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.758 63.100 -0.571 0.000 0.800 208 P CB 0.000 30.986 31.700 -1.190 0.000 0.726