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 2whu_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 V N 1.852 121.797 119.914 0.051 0.000 2.469 3 V HA 0.016 4.137 4.120 0.003 0.000 0.251 3 V C 0.810 176.912 176.094 0.014 0.000 1.064 3 V CA 1.854 64.179 62.300 0.042 0.000 1.066 3 V CB -0.212 31.660 31.823 0.082 0.000 0.667 3 V HN 0.715 nan 8.190 nan 0.000 0.461 4 I N -0.758 119.844 120.570 0.052 0.000 2.465 4 I HA 0.593 4.764 4.170 0.003 0.000 0.291 4 I C 0.148 176.270 176.117 0.008 0.000 1.014 4 I CA -0.145 61.145 61.300 -0.016 0.000 1.093 4 I CB 1.683 39.672 38.000 -0.018 0.000 1.267 4 I HN 0.064 nan 8.210 nan 0.000 0.431 5 A N 5.715 128.494 122.820 -0.068 0.000 2.247 5 A HA 0.525 4.847 4.320 0.003 0.000 0.313 5 A C 0.861 178.442 177.584 -0.005 0.000 1.109 5 A CA -0.355 51.685 52.037 0.005 0.000 0.890 5 A CB 0.711 19.706 19.000 -0.008 0.000 1.239 5 A HN 0.796 nan 8.150 nan 0.000 0.506 6 K N -0.642 119.819 120.400 0.102 0.000 1.975 6 K HA -0.056 4.265 4.320 0.003 0.000 0.210 6 K C 0.640 177.297 176.600 0.096 0.000 1.041 6 K CA 1.258 57.630 56.287 0.142 0.000 0.942 6 K CB -0.180 32.416 32.500 0.160 0.000 0.729 6 K HN 0.659 nan 8.250 nan 0.000 0.439 7 Q N 0.490 120.349 119.800 0.098 0.000 2.261 7 Q HA 0.288 4.629 4.340 0.003 0.000 0.252 7 Q C -1.098 174.972 176.000 0.117 0.000 0.915 7 Q CA 0.511 56.385 55.803 0.119 0.000 0.915 7 Q CB 0.873 29.668 28.738 0.094 0.000 1.204 7 Q HN 0.099 nan 8.270 nan 0.000 0.421 8 M N 2.571 122.296 119.600 0.208 0.000 2.307 8 M HA 0.207 4.689 4.480 0.003 0.000 0.279 8 M C -0.879 175.676 176.300 0.426 0.000 1.080 8 M CA -0.582 54.866 55.300 0.247 0.000 0.964 8 M CB 2.017 34.751 32.600 0.223 0.000 1.825 8 M HN 0.836 nan 8.290 nan 0.000 0.489 9 T N -0.003 114.728 114.554 0.294 0.000 2.852 9 T HA 0.871 5.223 4.350 0.003 0.000 0.281 9 T C -0.645 174.341 174.700 0.477 0.000 0.993 9 T CA -0.294 61.964 62.100 0.263 0.000 0.933 9 T CB 1.553 70.475 68.868 0.089 0.000 1.187 9 T HN 0.697 nan 8.240 nan 0.000 0.559 10 Y N -2.448 117.993 120.300 0.234 0.000 2.750 10 Y HA 0.790 5.342 4.550 0.002 0.000 0.335 10 Y C -1.396 174.573 175.900 0.115 0.000 1.252 10 Y CA -1.587 56.644 58.100 0.217 0.000 1.064 10 Y CB 1.133 39.828 38.460 0.391 0.000 1.321 10 Y HN 0.864 nan 8.280 nan 0.000 0.451 11 K N 1.362 121.932 120.400 0.283 0.000 2.443 11 K HA 0.723 5.044 4.320 0.003 0.000 0.252 11 K C -2.320 174.386 176.600 0.177 0.000 0.933 11 K CA -0.787 55.544 56.287 0.073 0.000 0.792 11 K CB 2.404 34.863 32.500 -0.069 0.000 1.185 11 K HN 0.886 nan 8.250 nan 0.000 0.425 12 V N 5.080 125.063 119.914 0.114 0.000 2.815 12 V HA 0.628 4.750 4.120 0.003 0.000 0.314 12 V C -1.764 174.272 176.094 -0.097 0.000 1.064 12 V CA -0.466 61.960 62.300 0.210 0.000 0.952 12 V CB 1.413 33.486 31.823 0.418 0.000 1.020 12 V HN 0.823 nan 8.190 nan 0.000 0.439 13 Y N 5.946 126.368 120.300 0.203 0.000 2.445 13 Y HA 0.503 5.054 4.550 0.003 0.000 0.332 13 Y C 0.037 176.004 175.900 0.112 0.000 1.037 13 Y CA -0.368 57.815 58.100 0.139 0.000 1.296 13 Y CB 1.744 40.266 38.460 0.103 0.000 1.099 13 Y HN 0.626 nan 8.280 nan 0.000 0.496 14 M N 3.481 123.218 119.600 0.228 0.000 2.423 14 M HA 0.756 5.237 4.480 0.003 0.000 0.335 14 M C -0.756 175.594 176.300 0.084 0.000 1.177 14 M CA -0.186 55.209 55.300 0.159 0.000 1.038 14 M CB 1.217 33.934 32.600 0.195 0.000 1.641 14 M HN 0.603 nan 8.290 nan 0.000 0.455 15 S N 2.293 117.958 115.700 -0.060 0.000 2.537 15 S HA 0.977 5.449 4.470 0.003 0.000 0.271 15 S C -0.728 173.501 174.600 -0.619 0.000 1.148 15 S CA -0.206 57.785 58.200 -0.348 0.000 0.868 15 S CB 1.693 64.790 63.200 -0.170 0.000 1.115 15 S HN 1.254 nan 8.310 nan 0.000 0.461 16 G N 0.443 108.451 108.800 -1.319 0.000 2.323 16 G HA2 0.532 4.494 3.960 0.003 0.000 0.291 16 G HA3 0.532 4.494 3.960 0.003 0.000 0.291 16 G C -1.666 172.494 174.900 -1.232 0.000 1.278 16 G CA -0.230 44.214 45.100 -1.094 0.000 0.860 16 G HN 1.237 nan 8.290 nan 0.000 0.504 17 T N -0.127 114.224 114.554 -0.339 0.000 3.031 17 T HA 0.575 4.927 4.350 0.003 0.000 0.305 17 T C -1.199 173.637 174.700 0.227 0.000 0.985 17 T CA -0.381 61.761 62.100 0.070 0.000 1.008 17 T CB 1.757 70.668 68.868 0.071 0.000 1.005 17 T HN 0.803 nan 8.240 nan 0.000 0.444 18 V N 4.075 124.148 119.914 0.265 0.000 2.407 18 V HA 0.395 4.517 4.120 0.003 0.000 0.291 18 V C 0.146 176.185 176.094 -0.093 0.000 1.018 18 V CA -0.801 61.434 62.300 -0.109 0.000 0.842 18 V CB 1.299 32.618 31.823 -0.840 0.000 0.996 18 V HN 0.982 nan 8.190 nan 0.000 0.426 19 N N 4.501 123.216 118.700 0.025 0.000 2.710 19 N HA -0.226 4.515 4.740 0.003 0.000 0.249 19 N C 1.107 176.672 175.510 0.091 0.000 1.059 19 N CA 1.920 55.009 53.050 0.066 0.000 0.720 19 N CB -0.932 37.589 38.487 0.056 0.000 0.983 19 N HN 1.388 nan 8.380 nan 0.000 0.544 20 G N -1.786 107.081 108.800 0.112 0.000 2.279 20 G HA2 -0.337 3.625 3.960 0.003 0.000 0.223 20 G HA3 -0.337 3.625 3.960 0.003 0.000 0.223 20 G C -0.082 174.933 174.900 0.192 0.000 1.015 20 G CA 0.348 45.524 45.100 0.127 0.000 0.621 20 G HN 0.823 nan 8.290 nan 0.000 0.506 21 H N -0.098 119.072 119.070 0.167 0.000 2.690 21 H HA 0.574 5.131 4.556 0.003 0.000 0.314 21 H C -0.303 175.263 175.328 0.397 0.000 1.069 21 H CA -0.544 55.671 56.048 0.279 0.000 1.436 21 H CB 0.354 30.315 29.762 0.332 0.000 1.462 21 H HN 0.328 nan 8.280 nan 0.000 0.511 22 Y N 7.037 127.312 120.300 -0.042 0.000 2.308 22 Y HA 0.340 4.892 4.550 0.003 0.000 0.329 22 Y C -1.411 174.628 175.900 0.233 0.000 1.111 22 Y CA -0.732 57.379 58.100 0.018 0.000 1.179 22 Y CB 0.399 38.797 38.460 -0.103 0.000 1.201 22 Y HN 0.598 nan 8.280 nan 0.000 0.483 23 F N 1.793 121.527 119.950 -0.359 0.000 2.626 23 F HA 0.732 5.261 4.527 0.003 0.000 0.311 23 F C -1.438 174.178 175.800 -0.307 0.000 1.088 23 F CA -1.200 56.761 58.000 -0.066 0.000 0.949 23 F CB 1.654 40.754 39.000 0.167 0.000 1.322 23 F HN 0.359 nan 8.300 nan 0.000 0.461 24 E N 1.254 121.540 120.200 0.143 0.000 2.314 24 E HA 0.712 5.063 4.350 0.003 0.000 0.272 24 E C -1.720 175.031 176.600 0.252 0.000 0.884 24 E CA -1.135 55.346 56.400 0.135 0.000 0.753 24 E CB 3.398 33.210 29.700 0.185 0.000 1.213 24 E HN 0.540 nan 8.360 nan 0.000 0.432 25 V N 1.568 121.631 119.914 0.247 0.000 2.932 25 V HA 0.466 4.587 4.120 0.003 0.000 0.307 25 V C -0.750 175.471 176.094 0.213 0.000 1.147 25 V CA -0.839 61.618 62.300 0.262 0.000 0.951 25 V CB 2.293 34.320 31.823 0.340 0.000 1.031 25 V HN 0.690 nan 8.190 nan 0.000 0.426 26 E N 0.800 121.099 120.200 0.165 0.000 2.392 26 E HA 0.800 5.152 4.350 0.003 0.000 0.279 26 E C -0.290 176.334 176.600 0.039 0.000 0.964 26 E CA -0.471 55.971 56.400 0.071 0.000 0.777 26 E CB 2.942 32.666 29.700 0.040 0.000 1.249 26 E HN 1.050 nan 8.360 nan 0.000 0.449 27 G N 1.026 109.810 108.800 -0.027 0.000 2.489 27 G HA2 0.434 4.396 3.960 0.003 0.000 0.305 27 G HA3 0.434 4.396 3.960 0.003 0.000 0.305 27 G C -1.869 172.973 174.900 -0.096 0.000 1.311 27 G CA -0.727 44.348 45.100 -0.040 0.000 0.813 27 G HN 0.408 nan 8.290 nan 0.000 0.480 28 D N -0.272 120.051 120.400 -0.129 0.000 2.481 28 D HA 0.549 5.191 4.640 0.003 0.000 0.246 28 D C 0.639 176.697 176.300 -0.404 0.000 1.109 28 D CA -0.006 53.861 54.000 -0.222 0.000 0.845 28 D CB 1.750 42.461 40.800 -0.148 0.000 1.160 28 D HN 0.596 nan 8.370 nan 0.000 0.534 29 G N 1.358 109.611 108.800 -0.912 0.000 2.621 29 G HA2 0.559 4.521 3.960 0.003 0.000 0.271 29 G HA3 0.559 4.521 3.960 0.003 0.000 0.271 29 G C -0.330 174.220 174.900 -0.583 0.000 1.236 29 G CA -0.184 44.074 45.100 -1.402 0.000 0.958 29 G HN 0.444 nan 8.290 nan 0.000 0.512 30 K N -2.212 117.973 120.400 -0.358 0.000 2.755 30 K HA 0.527 4.849 4.320 0.003 0.000 0.294 30 K C -0.341 176.161 176.600 -0.163 0.000 1.060 30 K CA 0.039 56.260 56.287 -0.110 0.000 0.845 30 K CB 1.193 33.632 32.500 -0.102 0.000 1.539 30 K HN 1.874 nan 8.250 nan 0.000 0.379 31 G N 0.879 109.674 108.800 -0.007 0.000 2.373 31 G HA2 0.045 4.007 3.960 0.003 0.000 0.634 31 G HA3 0.045 4.007 3.960 0.003 0.000 0.634 31 G C -1.982 173.154 174.900 0.394 0.000 1.267 31 G CA -0.727 44.383 45.100 0.018 0.000 1.008 31 G HN 0.463 nan 8.290 nan 0.000 0.497 32 K N 0.568 121.248 120.400 0.467 0.000 2.471 32 K HA 0.513 4.835 4.320 0.003 0.000 0.252 32 K C -2.472 174.406 176.600 0.463 0.000 0.938 32 K CA -1.786 54.754 56.287 0.421 0.000 0.796 32 K CB 3.646 36.288 32.500 0.238 0.000 1.161 32 K HN 0.263 nan 8.250 nan 0.000 0.425 33 P HA 0.028 nan 4.420 nan 0.000 0.256 33 P C -0.188 177.048 177.300 -0.106 0.000 1.384 33 P CA 0.245 63.190 63.100 -0.257 0.000 0.879 33 P CB 0.098 31.253 31.700 -0.908 0.000 1.403 34 Y N 0.283 120.649 120.300 0.109 0.000 2.462 34 Y HA 0.163 4.715 4.550 0.003 0.000 0.253 34 Y C 2.008 177.973 175.900 0.109 0.000 1.095 34 Y CA 0.061 58.221 58.100 0.100 0.000 1.283 34 Y CB 0.123 38.630 38.460 0.079 0.000 1.138 34 Y HN -0.062 nan 8.280 nan 0.000 0.522 35 E N -1.159 119.201 120.200 0.267 0.000 2.431 35 E HA 0.216 4.568 4.350 0.003 0.000 0.200 35 E C 1.739 178.433 176.600 0.157 0.000 0.995 35 E CA 0.771 57.282 56.400 0.185 0.000 0.915 35 E CB 0.219 30.013 29.700 0.157 0.000 0.930 35 E HN 0.315 nan 8.360 nan 0.000 0.496 36 G N 2.050 110.965 108.800 0.192 0.000 2.143 36 G HA2 -0.275 3.686 3.960 0.003 0.000 0.249 36 G HA3 -0.275 3.686 3.960 0.003 0.000 0.249 36 G C -0.143 174.835 174.900 0.131 0.000 0.981 36 G CA 0.337 45.530 45.100 0.155 0.000 0.665 36 G HN 0.305 nan 8.290 nan 0.000 0.528 37 E N 0.177 120.468 120.200 0.152 0.000 2.214 37 E HA 0.633 4.985 4.350 0.003 0.000 0.274 37 E C 0.312 176.915 176.600 0.004 0.000 0.977 37 E CA -0.488 55.959 56.400 0.079 0.000 0.827 37 E CB 0.963 30.708 29.700 0.074 0.000 1.130 37 E HN 0.690 nan 8.360 nan 0.000 0.394 38 Q N -0.061 119.677 119.800 -0.102 0.000 2.633 38 Q HA 0.511 4.852 4.340 0.003 0.000 0.289 38 Q C -0.908 175.010 176.000 -0.137 0.000 0.940 38 Q CA -1.024 54.618 55.803 -0.269 0.000 0.785 38 Q CB 1.647 30.015 28.738 -0.615 0.000 1.467 38 Q HN 0.581 nan 8.270 nan 0.000 0.401 39 T N -1.883 112.585 114.554 -0.143 0.000 2.718 39 T HA 0.883 5.234 4.350 0.003 0.000 0.267 39 T C -0.883 173.770 174.700 -0.079 0.000 0.957 39 T CA -0.316 61.736 62.100 -0.080 0.000 1.025 39 T CB 1.885 70.707 68.868 -0.077 0.000 1.355 39 T HN 1.230 nan 8.240 nan 0.000 0.572 40 V N 0.457 120.330 119.914 -0.069 0.000 2.782 40 V HA 0.351 4.473 4.120 0.003 0.000 0.249 40 V C -2.114 173.954 176.094 -0.044 0.000 1.793 40 V CA -0.922 61.325 62.300 -0.089 0.000 0.874 40 V CB 1.697 33.513 31.823 -0.012 0.000 1.347 40 V HN 1.182 nan 8.190 nan 0.000 0.465 41 K N 7.144 127.505 120.400 -0.066 0.000 2.235 41 K HA 0.732 5.054 4.320 0.003 0.000 0.266 41 K C -1.101 175.482 176.600 -0.028 0.000 0.980 41 K CA -0.734 55.521 56.287 -0.053 0.000 0.849 41 K CB 1.872 34.333 32.500 -0.064 0.000 1.098 41 K HN 0.432 nan 8.250 nan 0.000 0.445 42 L N 1.320 122.531 121.223 -0.022 0.000 2.304 42 L HA 0.601 4.943 4.340 0.003 0.000 0.268 42 L C 0.127 176.990 176.870 -0.010 0.000 1.010 42 L CA -0.673 54.182 54.840 0.025 0.000 0.813 42 L CB 1.441 43.575 42.059 0.126 0.000 1.315 42 L HN 0.640 nan 8.230 nan 0.000 0.445 43 T N 0.288 114.869 114.554 0.045 0.000 3.237 43 T HA 0.400 4.751 4.350 0.003 0.000 0.319 43 T C -0.437 174.329 174.700 0.109 0.000 1.037 43 T CA -0.401 61.724 62.100 0.042 0.000 1.048 43 T CB 2.049 70.941 68.868 0.040 0.000 1.081 43 T HN 0.199 nan 8.240 nan 0.000 0.455 44 V N 3.672 123.654 119.914 0.112 0.000 2.614 44 V HA 0.325 4.447 4.120 0.003 0.000 0.291 44 V C 1.483 177.664 176.094 0.144 0.000 1.049 44 V CA 0.168 62.569 62.300 0.170 0.000 1.038 44 V CB 1.002 32.923 31.823 0.164 0.000 0.980 44 V HN 1.169 nan 8.190 nan 0.000 0.481 45 T N 0.223 114.880 114.554 0.173 0.000 2.969 45 T HA 0.317 4.669 4.350 0.003 0.000 0.258 45 T C 0.291 175.093 174.700 0.170 0.000 0.962 45 T CA -0.199 61.991 62.100 0.151 0.000 0.903 45 T CB 0.386 69.344 68.868 0.150 0.000 1.177 45 T HN 0.465 nan 8.240 nan 0.000 0.511 46 K N 0.337 120.867 120.400 0.217 0.000 2.588 46 K HA 0.486 4.807 4.320 0.003 0.000 0.250 46 K C 0.012 176.812 176.600 0.334 0.000 0.972 46 K CA 0.023 56.462 56.287 0.253 0.000 0.821 46 K CB 1.602 34.273 32.500 0.285 0.000 1.249 46 K HN 0.277 nan 8.250 nan 0.000 0.442 47 G N 1.879 110.869 108.800 0.316 0.000 2.157 47 G HA2 -0.215 3.746 3.960 0.003 0.000 0.239 47 G HA3 -0.215 3.746 3.960 0.003 0.000 0.239 47 G C 0.374 175.550 174.900 0.461 0.000 0.982 47 G CA -0.204 45.173 45.100 0.462 0.000 0.650 47 G HN 0.826 nan 8.290 nan 0.000 0.527 48 G N 0.836 109.792 108.800 0.260 0.000 2.432 48 G HA2 0.518 4.479 3.960 0.003 0.000 0.239 48 G HA3 0.518 4.479 3.960 0.003 0.000 0.239 48 G C -1.054 173.924 174.900 0.129 0.000 1.291 48 G CA 0.214 45.405 45.100 0.151 0.000 0.863 48 G HN 0.419 nan 8.290 nan 0.000 0.560 49 P HA 0.336 nan 4.420 nan 0.000 0.284 49 P C -0.038 177.196 177.300 -0.110 0.000 1.258 49 P CA -0.763 62.339 63.100 0.003 0.000 0.824 49 P CB 1.382 33.083 31.700 0.002 0.000 1.038 50 L N 3.556 124.626 121.223 -0.255 0.000 2.477 50 L HA 0.097 4.438 4.340 0.003 0.000 0.272 50 L C -1.082 175.493 176.870 -0.491 0.000 1.157 50 L CA -1.273 53.203 54.840 -0.608 0.000 0.889 50 L CB 0.032 41.467 42.059 -1.041 0.000 1.158 50 L HN 0.282 nan 8.230 nan 0.000 0.473 51 P HA -0.016 nan 4.420 nan 0.000 0.263 51 P C -0.616 176.645 177.300 -0.065 0.000 1.386 51 P CA 0.505 63.503 63.100 -0.170 0.000 0.797 51 P CB -0.416 31.248 31.700 -0.060 0.000 1.381 52 F N -3.273 116.475 119.950 -0.336 0.000 2.715 52 F HA 0.766 5.294 4.527 0.002 0.000 0.318 52 F C -0.792 174.776 175.800 -0.388 0.000 1.141 52 F CA -2.185 55.590 58.000 -0.375 0.000 0.950 52 F CB 0.454 39.186 39.000 -0.446 0.000 1.374 52 F HN -0.241 nan 8.300 nan 0.000 0.477 53 A N 2.562 125.271 122.820 -0.185 0.000 2.515 53 A HA 0.036 4.357 4.320 0.003 0.000 0.263 53 A C 0.765 178.199 177.584 -0.250 0.000 1.096 53 A CA -0.170 51.707 52.037 -0.266 0.000 0.769 53 A CB -0.548 18.313 19.000 -0.232 0.000 1.040 53 A HN 1.039 nan 8.150 nan 0.000 0.505 54 W N 3.280 124.296 121.300 -0.472 0.000 2.338 54 W HA -0.178 4.483 4.660 0.002 0.000 0.304 54 W C 0.357 176.842 176.519 -0.056 0.000 1.212 54 W CA 2.071 59.241 57.345 -0.293 0.000 1.264 54 W CB -0.165 29.191 29.460 -0.174 0.000 1.142 54 W HN 0.814 nan 8.180 nan 0.000 0.512 55 D N 1.427 121.828 120.400 0.003 0.000 2.271 55 D HA -0.226 4.415 4.640 0.003 0.000 0.207 55 D C 1.901 178.275 176.300 0.124 0.000 0.983 55 D CA 2.044 56.088 54.000 0.074 0.000 0.878 55 D CB -0.570 40.156 40.800 -0.123 0.000 0.920 55 D HN 0.531 nan 8.370 nan 0.000 0.479 56 I N -2.608 117.959 120.570 -0.004 0.000 3.176 56 I HA -0.089 4.082 4.170 0.003 0.000 0.275 56 I C 1.879 178.042 176.117 0.077 0.000 1.298 56 I CA 0.731 62.142 61.300 0.184 0.000 1.445 56 I CB -0.156 37.904 38.000 0.100 0.000 1.075 56 I HN -0.099 nan 8.210 nan 0.000 0.482 57 L N 0.553 121.615 121.223 -0.268 0.000 2.253 57 L HA 0.028 4.370 4.340 0.003 0.000 0.205 57 L C 2.780 179.519 176.870 -0.219 0.000 1.078 57 L CA 0.930 55.532 54.840 -0.397 0.000 0.805 57 L CB -0.553 40.893 42.059 -1.021 0.000 0.963 57 L HN 0.327 nan 8.230 nan 0.000 0.459 58 S N 0.981 116.585 115.700 -0.160 0.000 2.392 58 S HA -0.122 4.349 4.470 0.003 0.000 0.232 58 S C -0.774 173.902 174.600 0.126 0.000 1.041 58 S CA 1.315 59.609 58.200 0.157 0.000 1.026 58 S CB -1.855 61.606 63.200 0.435 0.000 0.845 58 S HN 0.374 nan 8.310 nan 0.000 0.465 59 P HA 0.098 nan 4.420 nan 0.000 0.249 59 P C 0.303 177.597 177.300 -0.010 0.000 1.229 59 P CA 0.543 63.628 63.100 -0.025 0.000 0.788 59 P CB 0.028 31.694 31.700 -0.057 0.000 1.072 60 Q N -0.353 119.473 119.800 0.043 0.000 2.220 60 Q HA 0.274 4.616 4.340 0.003 0.000 0.205 60 Q C 0.617 176.691 176.000 0.123 0.000 0.865 60 Q CA 0.007 55.895 55.803 0.141 0.000 0.960 60 Q CB 0.104 28.949 28.738 0.178 0.000 1.097 60 Q HN 0.320 nan 8.270 nan 0.000 0.493 66 I N 1.278 121.771 120.570 -0.127 0.000 2.361 66 I HA -0.002 4.169 4.170 0.003 0.000 0.251 66 I C -0.734 175.294 176.117 -0.147 0.000 1.133 66 I CA 0.722 61.875 61.300 -0.245 0.000 1.413 66 I CB -2.646 34.918 38.000 -0.726 0.000 1.073 66 I HN 0.324 nan 8.210 nan 0.000 0.424 67 P HA -0.239 nan 4.420 nan 0.000 0.222 67 P C 0.844 177.982 177.300 -0.271 0.000 1.154 67 P CA 1.610 64.560 63.100 -0.249 0.000 0.874 67 P CB -0.350 30.794 31.700 -0.927 0.000 0.787 68 F N -0.468 119.395 119.950 -0.145 0.000 2.640 68 F HA 0.177 4.705 4.527 0.003 0.000 0.354 68 F C 0.844 176.637 175.800 -0.011 0.000 1.213 68 F CA 0.147 58.111 58.000 -0.058 0.000 1.314 68 F CB -0.708 38.268 39.000 -0.041 0.000 1.679 68 F HN -0.285 nan 8.300 nan 0.000 0.622 69 T N 0.430 115.088 114.554 0.173 0.000 2.885 69 T HA 0.256 4.608 4.350 0.003 0.000 0.285 69 T C -0.378 174.459 174.700 0.229 0.000 1.019 69 T CA -0.961 61.238 62.100 0.164 0.000 1.010 69 T CB 1.798 70.779 68.868 0.189 0.000 1.022 69 T HN 0.204 nan 8.240 nan 0.000 0.466 70 K N 2.129 122.612 120.400 0.139 0.000 2.297 70 K HA 0.310 4.631 4.320 0.003 0.000 0.286 70 K C -1.394 175.246 176.600 0.067 0.000 1.053 70 K CA -0.225 56.152 56.287 0.150 0.000 0.940 70 K CB 0.345 32.900 32.500 0.091 0.000 1.019 70 K HN 0.525 nan 8.250 nan 0.000 0.475 71 Y N 4.143 124.500 120.300 0.095 0.000 2.446 71 Y HA 0.349 4.901 4.550 0.003 0.000 0.338 71 Y C -1.853 174.060 175.900 0.021 0.000 1.055 71 Y CA -2.174 55.959 58.100 0.055 0.000 1.101 71 Y CB 1.577 40.075 38.460 0.063 0.000 1.221 71 Y HN 0.613 nan 8.280 nan 0.000 0.460 72 P HA 0.174 nan 4.420 nan 0.000 0.287 72 P C -0.203 177.155 177.300 0.096 0.000 1.294 72 P CA -0.245 62.899 63.100 0.074 0.000 0.776 72 P CB 1.147 32.861 31.700 0.024 0.000 0.889 73 E N 1.772 122.010 120.200 0.063 0.000 2.396 73 E HA -0.245 4.107 4.350 0.003 0.000 0.209 73 E C 0.790 177.414 176.600 0.039 0.000 1.056 73 E CA 1.530 57.953 56.400 0.037 0.000 0.851 73 E CB -0.084 29.626 29.700 0.016 0.000 0.754 73 E HN 0.663 nan 8.360 nan 0.000 0.504 74 D N -0.136 120.299 120.400 0.058 0.000 2.402 74 D HA 0.045 4.687 4.640 0.003 0.000 0.216 74 D C 0.266 176.599 176.300 0.057 0.000 1.128 74 D CA -0.095 53.946 54.000 0.067 0.000 0.833 74 D CB 0.180 41.041 40.800 0.101 0.000 0.971 74 D HN 0.088 nan 8.370 nan 0.000 0.503 75 I N 1.393 121.986 120.570 0.038 0.000 2.436 75 I HA 0.243 4.414 4.170 0.003 0.000 0.289 75 I C -2.457 173.642 176.117 -0.030 0.000 1.010 75 I CA -2.581 58.713 61.300 -0.010 0.000 1.098 75 I CB 2.262 40.226 38.000 -0.060 0.000 1.266 75 I HN -0.324 nan 8.210 nan 0.000 0.434 76 P HA -0.024 nan 4.420 nan 0.000 0.263 76 P C -0.540 176.557 177.300 -0.339 0.000 1.247 76 P CA -0.168 62.835 63.100 -0.163 0.000 0.876 76 P CB 0.021 31.652 31.700 -0.115 0.000 0.928 77 D N 2.577 122.650 120.400 -0.546 0.000 2.376 77 D HA -0.157 4.485 4.640 0.003 0.000 0.278 77 D C 0.674 176.713 176.300 -0.435 0.000 1.384 77 D CA 0.178 53.610 54.000 -0.947 0.000 1.033 77 D CB -0.002 40.361 40.800 -0.728 0.000 1.102 77 D HN 0.351 nan 8.370 nan 0.000 0.530 78 Y N 4.071 124.026 120.300 -0.576 0.000 2.293 78 Y HA -0.175 4.377 4.550 0.003 0.000 0.291 78 Y C 1.115 176.620 175.900 -0.658 0.000 1.137 78 Y CA 1.491 59.203 58.100 -0.646 0.000 1.202 78 Y CB -0.018 37.863 38.460 -0.965 0.000 0.990 78 Y HN 0.371 nan 8.280 nan 0.000 0.537 79 F N -0.302 119.583 119.950 -0.107 0.000 2.220 79 F HA 0.033 4.562 4.527 0.003 0.000 0.290 79 F C 2.172 178.007 175.800 0.058 0.000 1.080 79 F CA 1.051 58.955 58.000 -0.160 0.000 1.318 79 F CB -0.608 38.306 39.000 -0.145 0.000 1.063 79 F HN -0.277 nan 8.300 nan 0.000 0.498 80 K N 0.212 120.742 120.400 0.217 0.000 2.209 80 K HA -0.183 4.139 4.320 0.003 0.000 0.204 80 K C 1.928 178.639 176.600 0.184 0.000 1.048 80 K CA 1.149 57.591 56.287 0.257 0.000 0.940 80 K CB -0.275 32.330 32.500 0.175 0.000 0.729 80 K HN 0.350 nan 8.250 nan 0.000 0.451 81 Q N 0.054 119.848 119.800 -0.011 0.000 2.297 81 Q HA -0.098 4.243 4.340 0.003 0.000 0.204 81 Q C 2.034 177.974 176.000 -0.100 0.000 0.962 81 Q CA 1.423 57.178 55.803 -0.080 0.000 0.879 81 Q CB 0.134 28.755 28.738 -0.195 0.000 0.947 81 Q HN 0.373 nan 8.270 nan 0.000 0.462 82 S N -0.604 115.006 115.700 -0.149 0.000 2.428 82 S HA -0.031 4.441 4.470 0.003 0.000 0.230 82 S C 0.536 174.992 174.600 -0.239 0.000 1.014 82 S CA 0.050 58.074 58.200 -0.293 0.000 0.957 82 S CB -0.156 62.790 63.200 -0.423 0.000 0.784 82 S HN 0.093 nan 8.310 nan 0.000 0.499 83 F N 2.467 122.478 119.950 0.101 0.000 2.380 83 F HA 0.404 4.932 4.527 0.002 0.000 0.325 83 F C -1.389 174.435 175.800 0.041 0.000 1.136 83 F CA -2.261 55.805 58.000 0.109 0.000 1.171 83 F CB 0.424 39.533 39.000 0.182 0.000 1.230 83 F HN -0.057 nan 8.300 nan 0.000 0.554 84 P HA -0.073 nan 4.420 nan 0.000 0.229 84 P C 0.735 178.150 177.300 0.192 0.000 1.160 84 P CA 0.966 64.222 63.100 0.261 0.000 0.777 84 P CB 0.130 31.898 31.700 0.114 0.000 0.814 85 E N 0.065 120.289 120.200 0.041 0.000 2.160 85 E HA 0.041 4.392 4.350 0.003 0.000 0.195 85 E C 1.495 178.028 176.600 -0.112 0.000 0.991 85 E CA 1.214 57.596 56.400 -0.029 0.000 0.810 85 E CB -1.068 28.598 29.700 -0.057 0.000 0.742 85 E HN 0.259 nan 8.360 nan 0.000 0.466 86 G N -0.198 108.353 108.800 -0.414 0.000 2.598 86 G HA2 -0.217 3.744 3.960 0.003 0.000 0.244 86 G HA3 -0.217 3.744 3.960 0.003 0.000 0.244 86 G C -0.516 174.222 174.900 -0.270 0.000 1.302 86 G CA -0.041 44.566 45.100 -0.822 0.000 0.903 86 G HN 0.433 nan 8.290 nan 0.000 0.575 87 Y N -2.622 117.559 120.300 -0.198 0.000 2.638 87 Y HA 0.802 5.354 4.550 0.002 0.000 0.335 87 Y C 0.178 176.159 175.900 0.135 0.000 1.155 87 Y CA -0.355 57.754 58.100 0.015 0.000 1.046 87 Y CB 1.010 39.547 38.460 0.127 0.000 1.303 87 Y HN 1.408 nan 8.280 nan 0.000 0.460 88 T N -0.499 114.180 114.554 0.208 0.000 2.948 88 T HA 0.771 5.123 4.350 0.003 0.000 0.285 88 T C -1.024 173.882 174.700 0.342 0.000 1.019 88 T CA -0.484 61.672 62.100 0.093 0.000 1.013 88 T CB 1.798 70.682 68.868 0.027 0.000 1.117 88 T HN 1.267 nan 8.240 nan 0.000 0.533 89 W N -0.401 120.936 121.300 0.061 0.000 3.146 89 W HA 0.574 5.236 4.660 0.002 0.000 0.319 89 W C -1.692 174.745 176.519 -0.137 0.000 1.258 89 W CA -0.873 56.434 57.345 -0.063 0.000 1.189 89 W CB 1.002 30.311 29.460 -0.252 0.000 1.412 89 W HN 0.622 nan 8.180 nan 0.000 0.567 90 E N 2.860 123.225 120.200 0.276 0.000 2.185 90 E HA 0.378 4.730 4.350 0.003 0.000 0.261 90 E C -0.616 176.124 176.600 0.233 0.000 0.879 90 E CA -0.931 55.566 56.400 0.163 0.000 0.756 90 E CB 3.210 32.942 29.700 0.053 0.000 1.152 90 E HN 0.344 nan 8.360 nan 0.000 0.416 91 R N 1.106 121.803 120.500 0.328 0.000 2.607 91 R HA 0.504 4.846 4.340 0.003 0.000 0.261 91 R C -0.492 175.804 176.300 -0.007 0.000 1.051 91 R CA -0.353 55.805 56.100 0.096 0.000 1.110 91 R CB 1.194 31.545 30.300 0.085 0.000 1.158 91 R HN 0.523 nan 8.270 nan 0.000 0.543 92 S N 2.154 117.795 115.700 -0.099 0.000 2.652 92 S HA 0.305 4.776 4.470 0.003 0.000 0.273 92 S C -0.925 173.579 174.600 -0.160 0.000 1.172 92 S CA -0.900 57.247 58.200 -0.089 0.000 1.009 92 S CB 0.948 64.123 63.200 -0.042 0.000 1.094 92 S HN 0.521 nan 8.310 nan 0.000 0.471 93 M N 4.653 124.153 119.600 -0.168 0.000 2.152 93 M HA 0.376 4.858 4.480 0.003 0.000 0.354 93 M C -0.784 175.372 176.300 -0.239 0.000 1.173 93 M CA -0.560 54.587 55.300 -0.256 0.000 1.110 93 M CB 0.590 33.055 32.600 -0.224 0.000 1.366 93 M HN 0.529 nan 8.290 nan 0.000 0.415 94 N N 3.318 121.875 118.700 -0.240 0.000 2.434 94 N HA 0.483 5.225 4.740 0.003 0.000 0.272 94 N C -1.024 174.325 175.510 -0.269 0.000 1.040 94 N CA 0.048 53.010 53.050 -0.146 0.000 0.956 94 N CB 0.865 39.318 38.487 -0.056 0.000 1.108 94 N HN 0.330 nan 8.380 nan 0.000 0.481 95 F N 0.315 120.245 119.950 -0.034 0.000 2.450 95 F HA 0.229 4.757 4.527 0.001 0.000 0.328 95 F C 2.031 177.814 175.800 -0.028 0.000 1.068 95 F CA -0.813 57.144 58.000 -0.073 0.000 1.007 95 F CB 1.167 40.126 39.000 -0.068 0.000 1.251 95 F HN 0.473 nan 8.300 nan 0.000 0.492 96 E N -0.064 120.244 120.200 0.180 0.000 2.031 96 E HA -0.220 4.132 4.350 0.003 0.000 0.193 96 E C 0.851 177.574 176.600 0.205 0.000 0.994 96 E CA 1.629 58.129 56.400 0.166 0.000 0.800 96 E CB -0.527 29.277 29.700 0.174 0.000 0.752 96 E HN 0.657 nan 8.360 nan 0.000 0.447 97 D N 0.065 120.655 120.400 0.316 0.000 2.358 97 D HA 0.032 4.674 4.640 0.003 0.000 0.241 97 D C 1.279 177.657 176.300 0.131 0.000 1.094 97 D CA 0.748 54.882 54.000 0.224 0.000 0.907 97 D CB 0.242 41.197 40.800 0.258 0.000 0.893 97 D HN 0.472 nan 8.370 nan 0.000 0.528 98 G N -0.693 108.177 108.800 0.118 0.000 2.217 98 G HA2 -0.222 3.739 3.960 0.003 0.000 0.246 98 G HA3 -0.222 3.739 3.960 0.003 0.000 0.246 98 G C 0.562 175.449 174.900 -0.020 0.000 0.990 98 G CA 0.106 45.233 45.100 0.046 0.000 0.627 98 G HN 0.899 nan 8.290 nan 0.000 0.522 99 A N 0.283 123.054 122.820 -0.082 0.000 2.548 99 A HA 0.563 4.884 4.320 0.003 0.000 0.247 99 A C 0.605 178.079 177.584 -0.182 0.000 1.067 99 A CA 0.960 52.738 52.037 -0.431 0.000 0.757 99 A CB 0.499 18.897 19.000 -1.003 0.000 0.996 99 A HN 1.249 nan 8.150 nan 0.000 0.504 100 V N 1.752 121.520 119.914 -0.243 0.000 2.769 100 V HA 0.528 4.650 4.120 0.003 0.000 0.312 100 V C -0.015 176.069 176.094 -0.016 0.000 1.058 100 V CA -0.619 61.647 62.300 -0.056 0.000 0.952 100 V CB 1.732 33.531 31.823 -0.042 0.000 1.019 100 V HN 0.993 nan 8.190 nan 0.000 0.445 101 C N 2.114 121.459 119.300 0.075 0.000 2.481 101 C HA 0.679 5.141 4.460 0.003 0.000 0.324 101 C C 0.329 175.343 174.990 0.040 0.000 1.170 101 C CA -0.651 58.430 59.018 0.104 0.000 1.361 101 C CB 1.552 29.422 27.740 0.218 0.000 1.977 101 C HN 1.034 nan 8.230 nan 0.000 0.459 102 T N 0.858 115.432 114.554 0.032 0.000 2.867 102 T HA 0.846 5.197 4.350 0.003 0.000 0.282 102 T C -0.642 174.066 174.700 0.013 0.000 1.000 102 T CA -0.437 61.669 62.100 0.011 0.000 1.042 102 T CB 1.139 70.007 68.868 -0.000 0.000 0.973 102 T HN 0.500 nan 8.240 nan 0.000 0.465 103 V N 2.215 122.131 119.914 0.003 0.000 2.925 103 V HA 0.863 4.985 4.120 0.003 0.000 0.311 103 V C -0.356 175.666 176.094 -0.120 0.000 1.104 103 V CA -0.965 61.323 62.300 -0.020 0.000 0.954 103 V CB 2.189 34.050 31.823 0.064 0.000 1.022 103 V HN 1.328 nan 8.190 nan 0.000 0.427 104 S N 1.914 117.439 115.700 -0.293 0.000 2.537 104 S HA 0.711 5.183 4.470 0.003 0.000 0.270 104 S C -1.126 173.035 174.600 -0.732 0.000 1.142 104 S CA -0.859 57.036 58.200 -0.508 0.000 0.870 104 S CB 1.964 65.002 63.200 -0.269 0.000 1.112 104 S HN 0.909 nan 8.310 nan 0.000 0.466 105 N N 0.507 118.530 118.700 -1.129 0.000 2.381 105 N HA 0.578 5.320 4.740 0.003 0.000 0.294 105 N C -2.095 173.106 175.510 -0.514 0.000 1.216 105 N CA -0.555 51.937 53.050 -0.930 0.000 0.803 105 N CB 2.099 39.687 38.487 -1.498 0.000 1.372 105 N HN 0.781 nan 8.380 nan 0.000 0.500 106 D N 0.955 121.194 120.400 -0.267 0.000 2.896 106 D HA 0.338 4.980 4.640 0.003 0.000 0.241 106 D C -1.478 174.777 176.300 -0.074 0.000 1.188 106 D CA -0.287 53.615 54.000 -0.163 0.000 0.879 106 D CB 1.799 42.541 40.800 -0.097 0.000 1.553 106 D HN 0.431 nan 8.370 nan 0.000 0.515 107 S N 1.109 116.725 115.700 -0.140 0.000 2.513 107 S HA 0.768 5.239 4.470 0.003 0.000 0.299 107 S C -0.669 173.991 174.600 0.101 0.000 1.087 107 S CA -0.489 57.695 58.200 -0.028 0.000 1.012 107 S CB 1.674 64.810 63.200 -0.106 0.000 1.044 107 S HN 0.616 nan 8.310 nan 0.000 0.485 108 S N 2.083 117.929 115.700 0.243 0.000 2.790 108 S HA 0.793 5.265 4.470 0.003 0.000 0.292 108 S C -1.038 173.721 174.600 0.266 0.000 1.197 108 S CA -0.788 57.601 58.200 0.315 0.000 0.851 108 S CB 1.017 64.286 63.200 0.116 0.000 1.217 108 S HN 0.733 nan 8.310 nan 0.000 0.526 109 I N -0.240 120.396 120.570 0.110 0.000 3.102 109 I HA 0.660 4.831 4.170 0.003 0.000 0.310 109 I C -2.186 173.868 176.117 -0.104 0.000 1.246 109 I CA -0.625 60.588 61.300 -0.146 0.000 0.979 109 I CB 2.251 40.016 38.000 -0.390 0.000 1.267 109 I HN 0.834 nan 8.210 nan 0.000 0.451 110 Q N 3.731 123.432 119.800 -0.165 0.000 3.712 110 Q HA 0.449 4.791 4.340 0.003 0.000 0.242 110 Q C -0.146 175.783 176.000 -0.119 0.000 0.837 110 Q CA 0.460 56.206 55.803 -0.094 0.000 0.826 110 Q CB 0.677 29.387 28.738 -0.045 0.000 1.529 110 Q HN 1.148 nan 8.270 nan 0.000 0.405 111 G N 2.354 111.070 108.800 -0.141 0.000 3.879 111 G HA2 -0.402 3.560 3.960 0.003 0.000 0.318 111 G HA3 -0.402 3.560 3.960 0.003 0.000 0.318 111 G C 0.674 175.454 174.900 -0.199 0.000 1.344 111 G CA 0.414 45.433 45.100 -0.135 0.000 1.024 111 G HN 0.478 nan 8.290 nan 0.000 0.681 112 N N 0.520 119.127 118.700 -0.155 0.000 2.235 112 N HA 0.383 5.125 4.740 0.003 0.000 0.209 112 N C -0.437 174.988 175.510 -0.141 0.000 1.122 112 N CA 0.847 53.811 53.050 -0.142 0.000 0.845 112 N CB 0.386 38.839 38.487 -0.056 0.000 1.004 112 N HN 0.912 nan 8.380 nan 0.000 0.499 113 C N 0.530 119.697 119.300 -0.222 0.000 2.705 113 C HA 0.500 4.961 4.460 0.003 0.000 0.369 113 C C -0.386 174.513 174.990 -0.151 0.000 1.069 113 C CA -1.228 57.744 59.018 -0.076 0.000 1.260 113 C CB -1.125 26.616 27.740 0.002 0.000 1.764 113 C HN 0.099 nan 8.230 nan 0.000 0.469 114 F N 3.910 123.846 119.950 -0.023 0.000 2.373 114 F HA 0.650 5.179 4.527 0.003 0.000 0.302 114 F C 0.790 176.435 175.800 -0.258 0.000 1.247 114 F CA -0.300 57.557 58.000 -0.239 0.000 1.169 114 F CB 0.590 39.318 39.000 -0.453 0.000 1.309 114 F HN 0.378 nan 8.300 nan 0.000 0.537 115 I N 0.734 121.160 120.570 -0.241 0.000 2.563 115 I HA 0.188 4.360 4.170 0.003 0.000 0.285 115 I C -1.586 174.384 176.117 -0.245 0.000 1.123 115 I CA -0.492 60.726 61.300 -0.137 0.000 1.059 115 I CB 1.263 39.286 38.000 0.039 0.000 1.229 115 I HN 0.333 nan 8.210 nan 0.000 0.442 116 Y N 4.739 125.178 120.300 0.233 0.000 2.341 116 Y HA 0.440 4.992 4.550 0.003 0.000 0.337 116 Y C 0.369 176.372 175.900 0.172 0.000 1.014 116 Y CA -0.962 57.227 58.100 0.148 0.000 1.111 116 Y CB 1.057 39.588 38.460 0.118 0.000 1.194 116 Y HN 0.398 nan 8.280 nan 0.000 0.462 117 N N 2.886 121.712 118.700 0.210 0.000 2.626 117 N HA 0.295 5.036 4.740 0.003 0.000 0.249 117 N C -1.886 173.627 175.510 0.005 0.000 1.021 117 N CA -0.233 52.893 53.050 0.128 0.000 0.886 117 N CB 1.406 39.924 38.487 0.051 0.000 1.149 117 N HN 0.553 nan 8.380 nan 0.000 0.517 118 V N 3.369 123.298 119.914 0.025 0.000 2.435 118 V HA 0.577 4.699 4.120 0.003 0.000 0.290 118 V C -0.816 175.244 176.094 -0.056 0.000 1.030 118 V CA -0.454 61.797 62.300 -0.082 0.000 0.881 118 V CB 0.965 32.760 31.823 -0.046 0.000 0.983 118 V HN 0.431 nan 8.190 nan 0.000 0.445 119 K N 7.063 127.396 120.400 -0.111 0.000 2.413 119 K HA 0.620 4.942 4.320 0.003 0.000 0.257 119 K C -1.111 175.445 176.600 -0.072 0.000 0.946 119 K CA -0.434 55.798 56.287 -0.093 0.000 0.823 119 K CB 2.482 34.926 32.500 -0.094 0.000 1.109 119 K HN 0.759 nan 8.250 nan 0.000 0.427 120 I N 1.160 121.707 120.570 -0.039 0.000 2.533 120 I HA 0.311 4.482 4.170 0.003 0.000 0.290 120 I C -1.258 174.889 176.117 0.050 0.000 1.056 120 I CA -0.272 61.051 61.300 0.038 0.000 1.057 120 I CB 1.907 39.999 38.000 0.153 0.000 1.240 120 I HN 0.612 nan 8.210 nan 0.000 0.423 121 S N 5.359 121.094 115.700 0.058 0.000 2.552 121 S HA 0.858 5.329 4.470 0.003 0.000 0.314 121 S C -0.612 174.045 174.600 0.095 0.000 1.099 121 S CA -0.296 57.943 58.200 0.064 0.000 1.070 121 S CB 1.265 64.482 63.200 0.029 0.000 0.998 121 S HN 0.944 nan 8.310 nan 0.000 0.474 122 G N 3.563 112.437 108.800 0.124 0.000 2.683 122 G HA2 0.651 4.612 3.960 0.003 0.000 0.299 122 G HA3 0.651 4.612 3.960 0.003 0.000 0.299 122 G C -1.379 173.604 174.900 0.139 0.000 1.432 122 G CA -0.791 44.414 45.100 0.175 0.000 0.978 122 G HN 0.690 nan 8.290 nan 0.000 0.513 123 E N 0.511 120.728 120.200 0.029 0.000 2.445 123 E HA 0.544 4.896 4.350 0.003 0.000 0.273 123 E C 0.081 176.601 176.600 -0.135 0.000 0.961 123 E CA -1.217 55.190 56.400 0.013 0.000 0.807 123 E CB 1.570 31.280 29.700 0.017 0.000 1.362 123 E HN 0.402 nan 8.360 nan 0.000 0.453 124 N N -1.249 117.412 118.700 -0.064 0.000 2.878 124 N HA -0.189 4.553 4.740 0.003 0.000 0.247 124 N C -1.076 174.346 175.510 -0.147 0.000 1.021 124 N CA 0.362 53.355 53.050 -0.095 0.000 0.873 124 N CB -1.410 37.008 38.487 -0.114 0.000 1.128 124 N HN 0.284 nan 8.380 nan 0.000 0.571 125 F N 1.496 121.416 119.950 -0.050 0.000 2.571 125 F HA 0.161 4.689 4.527 0.001 0.000 0.384 125 F C -1.440 174.321 175.800 -0.066 0.000 1.058 125 F CA -1.501 56.448 58.000 -0.085 0.000 1.200 125 F CB 0.015 38.926 39.000 -0.148 0.000 1.077 125 F HN -0.134 nan 8.300 nan 0.000 0.558 126 P HA -0.060 nan 4.420 nan 0.000 0.262 126 P C -1.787 175.536 177.300 0.038 0.000 1.182 126 P CA -0.741 62.387 63.100 0.047 0.000 0.761 126 P CB 0.226 31.937 31.700 0.019 0.000 0.795 127 P HA -0.256 nan 4.420 nan 0.000 0.217 127 P C 0.871 178.164 177.300 -0.013 0.000 1.162 127 P CA 1.804 64.910 63.100 0.011 0.000 0.901 127 P CB -0.046 31.660 31.700 0.010 0.000 0.793 128 N N -0.642 118.045 118.700 -0.021 0.000 2.276 128 N HA 0.119 4.861 4.740 0.003 0.000 0.212 128 N C 0.657 176.126 175.510 -0.069 0.000 1.127 128 N CA -0.100 52.925 53.050 -0.041 0.000 0.834 128 N CB -0.521 37.946 38.487 -0.033 0.000 1.014 128 N HN 0.003 nan 8.380 nan 0.000 0.491 129 G N 0.509 109.264 108.800 -0.074 0.000 2.636 129 G HA2 0.101 4.063 3.960 0.003 0.000 0.246 129 G HA3 0.101 4.063 3.960 0.003 0.000 0.246 129 G C -1.381 173.394 174.900 -0.208 0.000 1.216 129 G CA -0.807 44.211 45.100 -0.137 0.000 0.854 129 G HN 0.097 nan 8.290 nan 0.000 0.572 130 P HA -0.096 nan 4.420 nan 0.000 0.218 130 P C 1.989 179.115 177.300 -0.289 0.000 1.148 130 P CA 0.425 63.321 63.100 -0.340 0.000 0.822 130 P CB 0.100 31.483 31.700 -0.530 0.000 0.784 131 V N -0.631 119.089 119.914 -0.323 0.000 2.229 131 V HA -0.233 3.889 4.120 0.003 0.000 0.243 131 V C 2.396 178.314 176.094 -0.293 0.000 1.042 131 V CA 1.830 63.919 62.300 -0.351 0.000 1.000 131 V CB -1.179 30.279 31.823 -0.609 0.000 0.637 131 V HN 0.046 nan 8.190 nan 0.000 0.446 132 M N -0.231 119.217 119.600 -0.255 0.000 2.267 132 M HA -0.145 4.336 4.480 0.003 0.000 0.263 132 M C 1.855 178.077 176.300 -0.129 0.000 1.063 132 M CA 1.373 56.579 55.300 -0.156 0.000 1.090 132 M CB -1.250 31.291 32.600 -0.097 0.000 1.392 132 M HN 0.360 nan 8.290 nan 0.000 0.422 133 Q N 0.578 120.290 119.800 -0.146 0.000 2.373 133 Q HA 0.084 4.426 4.340 0.003 0.000 0.206 133 Q C 0.192 176.104 176.000 -0.147 0.000 0.942 133 Q CA 0.054 55.780 55.803 -0.128 0.000 0.953 133 Q CB -0.300 28.368 28.738 -0.116 0.000 1.022 133 Q HN 0.481 nan 8.270 nan 0.000 0.502 134 K N 0.275 120.562 120.400 -0.188 0.000 2.975 134 K HA -0.191 4.131 4.320 0.003 0.000 0.257 134 K C 0.556 177.045 176.600 -0.185 0.000 1.005 134 K CA 0.379 56.526 56.287 -0.233 0.000 0.738 134 K CB -0.458 31.892 32.500 -0.249 0.000 1.236 134 K HN -0.041 nan 8.250 nan 0.000 0.483 135 K N 0.588 120.885 120.400 -0.171 0.000 2.505 135 K HA 0.006 4.328 4.320 0.003 0.000 0.192 135 K C 0.795 177.320 176.600 -0.124 0.000 1.025 135 K CA 0.787 56.991 56.287 -0.139 0.000 1.086 135 K CB 0.152 32.562 32.500 -0.149 0.000 0.840 135 K HN 0.549 nan 8.250 nan 0.000 0.514 136 T N -1.524 112.949 114.554 -0.135 0.000 2.928 136 T HA 0.418 4.769 4.350 0.003 0.000 0.284 136 T C 0.085 174.750 174.700 -0.059 0.000 1.008 136 T CA -0.712 61.323 62.100 -0.109 0.000 1.057 136 T CB 1.404 70.180 68.868 -0.153 0.000 1.018 136 T HN 0.049 nan 8.240 nan 0.000 0.493 137 Q N 1.221 121.003 119.800 -0.030 0.000 2.563 137 Q HA 0.578 4.919 4.340 0.003 0.000 0.367 137 Q C 0.235 176.257 176.000 0.038 0.000 0.845 137 Q CA -0.746 55.073 55.803 0.026 0.000 1.077 137 Q CB 0.922 29.680 28.738 0.033 0.000 1.409 137 Q HN 1.371 nan 8.270 nan 0.000 0.396 138 G N 0.028 108.828 108.800 0.000 0.000 2.539 138 G HA2 -0.104 3.858 3.960 0.003 0.000 0.686 138 G HA3 -0.104 3.858 3.960 0.003 0.000 0.686 138 G C -1.573 173.292 174.900 -0.058 0.000 1.258 138 G CA -1.283 43.838 45.100 0.034 0.000 0.846 138 G HN 0.196 nan 8.290 nan 0.000 0.647 139 W N 0.781 122.151 121.300 0.116 0.000 2.449 139 W HA 0.606 5.268 4.660 0.004 0.000 0.331 139 W C 0.632 177.175 176.519 0.041 0.000 1.119 139 W CA -0.644 56.745 57.345 0.073 0.000 1.240 139 W CB 1.026 30.511 29.460 0.041 0.000 1.251 139 W HN 0.438 nan 8.180 nan 0.000 0.576 140 E N 2.663 123.019 120.200 0.259 0.000 2.373 140 E HA 0.127 4.478 4.350 0.003 0.000 0.267 140 E C -1.960 174.695 176.600 0.092 0.000 1.032 140 E CA -1.853 54.621 56.400 0.123 0.000 0.889 140 E CB -0.329 29.377 29.700 0.009 0.000 0.984 140 E HN -0.016 nan 8.360 nan 0.000 0.425 141 P HA -0.133 nan 4.420 nan 0.000 0.263 141 P C -0.265 177.009 177.300 -0.043 0.000 1.162 141 P CA 0.750 63.850 63.100 -0.000 0.000 0.758 141 P CB 0.464 32.166 31.700 0.003 0.000 0.773 142 S N 1.141 116.788 115.700 -0.089 0.000 2.819 142 S HA 0.745 5.216 4.470 0.003 0.000 0.299 142 S C -1.105 173.416 174.600 -0.131 0.000 1.192 142 S CA -0.562 57.564 58.200 -0.124 0.000 0.847 142 S CB 1.548 64.631 63.200 -0.194 0.000 1.224 142 S HN 0.218 nan 8.310 nan 0.000 0.537 143 T N 1.228 115.697 114.554 -0.140 0.000 2.965 143 T HA 0.464 4.815 4.350 0.003 0.000 0.306 143 T C -1.320 173.292 174.700 -0.147 0.000 0.991 143 T CA -0.403 61.624 62.100 -0.120 0.000 1.001 143 T CB 1.155 69.980 68.868 -0.073 0.000 0.984 143 T HN 0.636 nan 8.240 nan 0.000 0.446 144 E N 2.399 122.491 120.200 -0.178 0.000 2.231 144 E HA 0.421 4.773 4.350 0.003 0.000 0.277 144 E C -0.438 176.048 176.600 -0.190 0.000 0.999 144 E CA -0.836 55.447 56.400 -0.195 0.000 0.827 144 E CB 0.966 30.532 29.700 -0.222 0.000 1.101 144 E HN 0.351 nan 8.360 nan 0.000 0.393 145 R N 4.155 124.570 120.500 -0.142 0.000 2.423 145 R HA 0.255 4.597 4.340 0.003 0.000 0.293 145 R C -1.129 175.142 176.300 -0.048 0.000 1.196 145 R CA -0.545 55.504 56.100 -0.085 0.000 1.262 145 R CB 0.230 30.532 30.300 0.002 0.000 1.116 145 R HN 0.320 nan 8.270 nan 0.000 0.566 146 L N 4.916 126.029 121.223 -0.182 0.000 2.264 146 L HA 0.442 4.783 4.340 0.003 0.000 0.289 146 L C 0.004 176.913 176.870 0.064 0.000 1.044 146 L CA -0.277 54.459 54.840 -0.173 0.000 0.807 146 L CB 0.199 41.987 42.059 -0.452 0.000 1.192 146 L HN 0.359 nan 8.230 nan 0.000 0.425 147 F N 1.250 121.160 119.950 -0.067 0.000 2.629 147 F HA 1.009 5.537 4.527 0.002 0.000 0.386 147 F C -0.032 175.744 175.800 -0.041 0.000 1.135 147 F CA -1.279 56.711 58.000 -0.016 0.000 1.116 147 F CB 0.992 39.989 39.000 -0.006 0.000 1.426 147 F HN 0.418 nan 8.300 nan 0.000 0.501 148 A N 1.031 123.853 122.820 0.003 0.000 2.350 148 A HA 0.811 5.133 4.320 0.003 0.000 0.324 148 A C -0.922 176.597 177.584 -0.109 0.000 1.118 148 A CA -0.880 51.075 52.037 -0.137 0.000 0.783 148 A CB 1.270 20.261 19.000 -0.014 0.000 1.236 148 A HN 0.834 nan 8.150 nan 0.000 0.457 149 R N 2.004 122.408 120.500 -0.160 0.000 2.508 149 R HA 0.297 4.638 4.340 0.003 0.000 0.283 149 R C -1.385 174.895 176.300 -0.033 0.000 1.120 149 R CA -0.404 55.661 56.100 -0.057 0.000 0.958 149 R CB 0.933 31.188 30.300 -0.075 0.000 1.215 149 R HN 0.868 nan 8.270 nan 0.000 0.427 150 D N 3.182 123.587 120.400 0.008 0.000 2.686 150 D HA -0.216 4.426 4.640 0.003 0.000 0.235 150 D C 0.847 177.161 176.300 0.023 0.000 1.160 150 D CA 1.976 55.986 54.000 0.017 0.000 0.645 150 D CB -0.947 39.864 40.800 0.018 0.000 1.039 150 D HN 1.082 nan 8.370 nan 0.000 0.423 151 G N -1.385 107.434 108.800 0.031 0.000 2.336 151 G HA2 -0.362 3.600 3.960 0.003 0.000 0.233 151 G HA3 -0.362 3.600 3.960 0.003 0.000 0.233 151 G C 0.511 175.493 174.900 0.136 0.000 1.053 151 G CA 0.503 45.643 45.100 0.067 0.000 0.625 151 G HN 0.442 nan 8.290 nan 0.000 0.511 152 M N 0.121 119.756 119.600 0.059 0.000 2.197 152 M HA 0.712 5.194 4.480 0.003 0.000 0.305 152 M C -0.169 175.994 176.300 -0.228 0.000 1.162 152 M CA -0.529 54.783 55.300 0.020 0.000 1.099 152 M CB 1.315 33.920 32.600 0.008 0.000 1.430 152 M HN 0.154 nan 8.290 nan 0.000 0.481 153 L N 1.896 122.870 121.223 -0.415 0.000 2.356 153 L HA 0.546 4.888 4.340 0.003 0.000 0.277 153 L C -1.229 175.436 176.870 -0.341 0.000 0.996 153 L CA -0.322 54.172 54.840 -0.577 0.000 0.822 153 L CB 1.350 42.751 42.059 -1.095 0.000 1.256 153 L HN 0.444 nan 8.230 nan 0.000 0.413 154 I N 3.951 124.213 120.570 -0.513 0.000 2.378 154 I HA 0.552 4.724 4.170 0.003 0.000 0.291 154 I C 0.597 176.577 176.117 -0.228 0.000 0.992 154 I CA -0.427 60.620 61.300 -0.422 0.000 1.154 154 I CB 1.202 38.725 38.000 -0.795 0.000 1.315 154 I HN 0.668 nan 8.210 nan 0.000 0.448 155 G N 5.821 114.617 108.800 -0.006 0.000 2.400 155 G HA2 0.609 4.571 3.960 0.003 0.000 0.333 155 G HA3 0.609 4.571 3.960 0.003 0.000 0.333 155 G C -0.660 174.249 174.900 0.014 0.000 1.143 155 G CA -0.582 44.523 45.100 0.009 0.000 0.914 155 G HN 0.675 nan 8.290 nan 0.000 0.480 156 N N 0.606 119.276 118.700 -0.049 0.000 2.264 156 N HA 0.367 5.109 4.740 0.003 0.000 0.288 156 N C -2.241 173.084 175.510 -0.308 0.000 1.094 156 N CA -0.606 52.324 53.050 -0.200 0.000 0.817 156 N CB 3.149 41.505 38.487 -0.218 0.000 1.604 156 N HN 0.492 nan 8.380 nan 0.000 0.473 157 D N 1.480 121.583 120.400 -0.496 0.000 2.970 157 D HA 0.222 4.864 4.640 0.003 0.000 0.230 157 D C -1.526 174.383 176.300 -0.652 0.000 1.276 157 D CA -0.272 53.446 54.000 -0.470 0.000 0.910 157 D CB 0.936 41.493 40.800 -0.404 0.000 1.590 157 D HN 0.329 nan 8.370 nan 0.000 0.551 158 Y N 3.259 123.451 120.300 -0.181 0.000 2.434 158 Y HA 0.400 4.952 4.550 0.003 0.000 0.341 158 Y C 0.728 176.507 175.900 -0.202 0.000 0.965 158 Y CA -0.712 57.291 58.100 -0.161 0.000 1.205 158 Y CB 0.902 39.302 38.460 -0.099 0.000 1.121 158 Y HN 0.113 nan 8.280 nan 0.000 0.507 159 M N 2.687 122.189 119.600 -0.162 0.000 2.478 159 M HA 0.783 5.265 4.480 0.003 0.000 0.327 159 M C -0.322 176.011 176.300 0.054 0.000 1.187 159 M CA -0.697 54.489 55.300 -0.190 0.000 1.022 159 M CB 1.939 34.187 32.600 -0.587 0.000 1.629 159 M HN 0.668 nan 8.290 nan 0.000 0.461 160 A N 2.428 125.335 122.820 0.146 0.000 2.515 160 A HA 0.804 5.125 4.320 0.003 0.000 0.298 160 A C -1.497 176.203 177.584 0.193 0.000 1.059 160 A CA -0.688 51.436 52.037 0.145 0.000 0.698 160 A CB 1.499 20.497 19.000 -0.004 0.000 1.289 160 A HN 0.811 nan 8.150 nan 0.000 0.404 161 L N 2.292 123.584 121.223 0.115 0.000 2.264 161 L HA 0.313 4.655 4.340 0.003 0.000 0.289 161 L C 0.312 177.310 176.870 0.213 0.000 1.044 161 L CA -0.506 54.323 54.840 -0.019 0.000 0.807 161 L CB 1.315 43.304 42.059 -0.116 0.000 1.192 161 L HN 0.707 nan 8.230 nan 0.000 0.425 162 K N 4.771 125.291 120.400 0.201 0.000 2.491 162 K HA 0.119 4.441 4.320 0.003 0.000 0.279 162 K C -0.664 175.950 176.600 0.023 0.000 1.026 162 K CA 0.367 56.746 56.287 0.154 0.000 1.070 162 K CB 0.333 32.896 32.500 0.105 0.000 0.887 162 K HN 0.464 nan 8.250 nan 0.000 0.481 163 L N 2.202 123.403 121.223 -0.037 0.000 2.334 163 L HA 0.268 4.610 4.340 0.003 0.000 0.270 163 L C 0.571 177.398 176.870 -0.072 0.000 1.018 163 L CA -0.871 53.936 54.840 -0.055 0.000 0.811 163 L CB 1.555 43.581 42.059 -0.054 0.000 1.271 163 L HN 0.658 nan 8.230 nan 0.000 0.443 164 E N 0.622 120.784 120.200 -0.064 0.000 2.452 164 E HA 0.097 4.448 4.350 0.003 0.000 0.261 164 E C 0.900 177.465 176.600 -0.058 0.000 0.987 164 E CA 1.044 57.412 56.400 -0.054 0.000 0.926 164 E CB 0.394 30.064 29.700 -0.050 0.000 0.934 164 E HN 0.787 nan 8.360 nan 0.000 0.452 165 G N 2.787 111.558 108.800 -0.049 0.000 2.179 165 G HA2 -0.295 3.667 3.960 0.003 0.000 0.260 165 G HA3 -0.295 3.667 3.960 0.003 0.000 0.260 165 G C 0.824 175.685 174.900 -0.065 0.000 0.977 165 G CA 0.284 45.355 45.100 -0.048 0.000 0.641 165 G HN 1.569 nan 8.290 nan 0.000 0.533 166 G N -1.251 107.493 108.800 -0.093 0.000 2.132 166 G HA2 0.228 4.189 3.960 0.003 0.000 0.234 166 G HA3 0.228 4.189 3.960 0.003 0.000 0.234 166 G C 1.375 176.130 174.900 -0.242 0.000 0.989 166 G CA 0.891 45.904 45.100 -0.146 0.000 0.676 166 G HN 2.046 nan 8.290 nan 0.000 0.522 167 G N -1.243 107.434 108.800 -0.206 0.000 2.588 167 G HA2 0.595 4.557 3.960 0.003 0.000 0.278 167 G HA3 0.595 4.557 3.960 0.003 0.000 0.278 167 G C -0.455 174.222 174.900 -0.371 0.000 1.307 167 G CA -0.397 44.581 45.100 -0.204 0.000 1.016 167 G HN 0.563 nan 8.290 nan 0.000 0.503 168 H N -2.199 116.915 119.070 0.073 0.000 2.690 168 H HA 0.447 5.005 4.556 0.003 0.000 0.368 168 H C -1.678 173.764 175.328 0.190 0.000 1.150 168 H CA -0.471 55.641 56.048 0.106 0.000 1.174 168 H CB 2.460 32.272 29.762 0.083 0.000 1.684 168 H HN 0.477 nan 8.280 nan 0.000 0.538 169 Y N 3.066 123.481 120.300 0.191 0.000 2.361 169 Y HA 0.448 4.999 4.550 0.001 0.000 0.337 169 Y C -1.798 174.231 175.900 0.214 0.000 0.965 169 Y CA -0.984 57.214 58.100 0.164 0.000 1.091 169 Y CB 0.804 39.330 38.460 0.110 0.000 1.182 169 Y HN 0.476 nan 8.280 nan 0.000 0.450 170 L N 5.703 126.887 121.223 -0.066 0.000 2.344 170 L HA 0.700 5.041 4.340 0.003 0.000 0.272 170 L C -0.804 175.970 176.870 -0.159 0.000 1.035 170 L CA -1.040 53.774 54.840 -0.043 0.000 0.807 170 L CB 1.794 43.870 42.059 0.028 0.000 1.237 170 L HN 0.783 nan 8.230 nan 0.000 0.442 171 C N 1.764 121.003 119.300 -0.101 0.000 2.871 171 C HA 0.156 4.617 4.460 0.003 0.000 0.378 171 C C -0.196 174.732 174.990 -0.103 0.000 1.052 171 C CA -0.700 58.152 59.018 -0.277 0.000 1.250 171 C CB 1.435 28.779 27.740 -0.659 0.000 1.689 171 C HN 0.937 nan 8.230 nan 0.000 0.506 172 E N 4.529 124.679 120.200 -0.084 0.000 1.865 172 E HA 0.234 4.585 4.350 0.003 0.000 0.269 172 E C -0.672 175.921 176.600 -0.013 0.000 1.177 172 E CA -0.345 56.015 56.400 -0.066 0.000 0.932 172 E CB 0.209 29.913 29.700 0.007 0.000 1.066 172 E HN 0.525 nan 8.360 nan 0.000 0.405 173 F N 3.947 123.700 119.950 -0.329 0.000 2.546 173 F HA 0.014 4.543 4.527 0.002 0.000 0.388 173 F C 0.636 176.279 175.800 -0.261 0.000 1.051 173 F CA 0.035 57.863 58.000 -0.287 0.000 1.130 173 F CB 0.188 39.003 39.000 -0.310 0.000 1.044 173 F HN 0.210 nan 8.300 nan 0.000 0.553 174 K N 3.137 123.509 120.400 -0.048 0.000 2.347 174 K HA 0.407 4.729 4.320 0.003 0.000 0.262 174 K C 0.035 176.611 176.600 -0.040 0.000 1.052 174 K CA -0.393 55.868 56.287 -0.042 0.000 0.946 174 K CB 1.165 33.651 32.500 -0.024 0.000 1.220 174 K HN 0.400 nan 8.250 nan 0.000 0.450 175 S N 0.940 116.633 115.700 -0.012 0.000 2.681 175 S HA 0.431 4.903 4.470 0.003 0.000 0.270 175 S C -0.019 174.597 174.600 0.026 0.000 1.209 175 S CA -0.402 57.774 58.200 -0.039 0.000 0.988 175 S CB 1.234 64.442 63.200 0.014 0.000 1.006 175 S HN 0.496 nan 8.310 nan 0.000 0.558 176 T N 1.948 116.483 114.554 -0.033 0.000 3.566 176 T HA 0.344 4.696 4.350 0.003 0.000 0.330 176 T C -1.491 173.281 174.700 0.119 0.000 0.877 176 T CA -0.370 61.778 62.100 0.080 0.000 1.030 176 T CB 0.033 68.929 68.868 0.048 0.000 1.033 176 T HN 0.442 nan 8.240 nan 0.000 0.463 177 Y N 1.507 121.876 120.300 0.115 0.000 2.488 177 Y HA 0.752 5.303 4.550 0.002 0.000 0.325 177 Y C 0.652 176.708 175.900 0.260 0.000 1.204 177 Y CA -1.120 57.161 58.100 0.302 0.000 1.229 177 Y CB 1.420 40.081 38.460 0.335 0.000 1.274 177 Y HN 0.267 nan 8.280 nan 0.000 0.493 178 K N 1.310 122.057 120.400 0.579 0.000 2.636 178 K HA 0.535 4.857 4.320 0.003 0.000 0.286 178 K C -1.657 175.143 176.600 0.334 0.000 1.100 178 K CA -0.271 56.255 56.287 0.398 0.000 0.991 178 K CB 0.841 33.489 32.500 0.247 0.000 1.323 178 K HN 0.836 nan 8.250 nan 0.000 0.478 179 A N 2.925 125.825 122.820 0.133 0.000 2.332 179 A HA 0.304 4.625 4.320 0.003 0.000 0.258 179 A C 0.495 178.054 177.584 -0.042 0.000 1.087 179 A CA -0.170 51.825 52.037 -0.070 0.000 0.802 179 A CB 0.619 19.320 19.000 -0.500 0.000 1.042 179 A HN 0.832 nan 8.150 nan 0.000 0.489 180 K N -0.239 120.118 120.400 -0.072 0.000 2.379 180 K HA 0.033 4.354 4.320 0.003 0.000 0.194 180 K C 0.581 177.145 176.600 -0.060 0.000 1.031 180 K CA 0.725 56.983 56.287 -0.049 0.000 1.037 180 K CB 0.112 32.581 32.500 -0.052 0.000 0.824 180 K HN 0.739 nan 8.250 nan 0.000 0.516 181 K N 0.358 120.701 120.400 -0.095 0.000 2.346 181 K HA 0.452 4.774 4.320 0.003 0.000 0.238 181 K C -2.963 173.573 176.600 -0.106 0.000 1.039 181 K CA -2.119 54.117 56.287 -0.085 0.000 0.861 181 K CB 0.790 33.239 32.500 -0.084 0.000 1.278 181 K HN -0.350 nan 8.250 nan 0.000 0.460 182 P HA 0.089 nan 4.420 nan 0.000 0.271 182 P C -0.807 176.419 177.300 -0.122 0.000 1.218 182 P CA -0.531 62.519 63.100 -0.084 0.000 0.780 182 P CB 0.866 32.536 31.700 -0.050 0.000 0.901 183 V N -0.409 119.419 119.914 -0.143 0.000 3.181 183 V HA 0.610 4.732 4.120 0.003 0.000 0.308 183 V C -0.442 175.591 176.094 -0.102 0.000 1.214 183 V CA -1.342 60.857 62.300 -0.169 0.000 1.053 183 V CB 2.186 33.811 31.823 -0.331 0.000 1.069 183 V HN 0.491 nan 8.190 nan 0.000 0.441 184 R N 2.348 122.794 120.500 -0.091 0.000 2.325 184 R HA 0.372 4.714 4.340 0.003 0.000 0.323 184 R C -0.278 176.002 176.300 -0.033 0.000 1.177 184 R CA -0.537 55.532 56.100 -0.052 0.000 1.018 184 R CB 0.216 30.489 30.300 -0.046 0.000 1.070 184 R HN 0.739 nan 8.270 nan 0.000 0.495 185 M N 3.592 123.196 119.600 0.007 0.000 2.226 185 M HA 0.018 4.499 4.480 0.003 0.000 0.352 185 M C -1.959 174.333 176.300 -0.012 0.000 1.226 185 M CA -1.108 54.212 55.300 0.034 0.000 0.943 185 M CB -0.589 32.029 32.600 0.029 0.000 1.805 185 M HN 0.428 nan 8.290 nan 0.000 0.465 186 P HA 0.591 nan 4.420 nan 0.000 0.306 186 P C -0.104 177.185 177.300 -0.018 0.000 1.309 186 P CA -0.504 62.551 63.100 -0.075 0.000 0.759 186 P CB 0.756 32.324 31.700 -0.220 0.000 1.314 187 G N -1.333 107.475 108.800 0.014 0.000 2.735 187 G HA2 0.450 4.411 3.960 0.003 0.000 0.301 187 G HA3 0.450 4.411 3.960 0.003 0.000 0.301 187 G C -0.892 174.107 174.900 0.165 0.000 1.279 187 G CA -1.117 44.039 45.100 0.093 0.000 1.019 187 G HN 0.320 nan 8.290 nan 0.000 0.497 188 R N 0.935 121.555 120.500 0.200 0.000 2.489 188 R HA 0.083 4.425 4.340 0.003 0.000 0.287 188 R C 0.283 176.733 176.300 0.251 0.000 0.902 188 R CA 0.836 57.070 56.100 0.222 0.000 1.136 188 R CB -0.347 30.043 30.300 0.151 0.000 0.872 188 R HN 0.864 nan 8.270 nan 0.000 0.421 189 H N 0.058 119.147 119.070 0.031 0.000 2.902 189 H HA 0.439 4.997 4.556 0.003 0.000 0.297 189 H C -1.340 173.964 175.328 -0.040 0.000 1.406 189 H CA -1.150 54.881 56.048 -0.029 0.000 1.134 189 H CB 1.631 31.337 29.762 -0.092 0.000 1.833 189 H HN 0.620 nan 8.280 nan 0.000 0.527 190 E N 0.921 121.019 120.200 -0.170 0.000 2.308 190 E HA 0.466 4.818 4.350 0.003 0.000 0.275 190 E C -0.696 175.776 176.600 -0.213 0.000 0.890 190 E CA -0.767 55.510 56.400 -0.205 0.000 0.754 190 E CB 2.877 32.521 29.700 -0.093 0.000 1.207 190 E HN 0.376 nan 8.360 nan 0.000 0.426 191 I N 2.207 122.637 120.570 -0.232 0.000 2.362 191 I HA 0.312 4.483 4.170 0.003 0.000 0.289 191 I C -0.733 175.289 176.117 -0.158 0.000 0.994 191 I CA -0.850 60.330 61.300 -0.200 0.000 1.158 191 I CB 1.306 39.175 38.000 -0.219 0.000 1.315 191 I HN 0.328 nan 8.210 nan 0.000 0.451 192 D N 7.471 127.795 120.400 -0.126 0.000 2.274 192 D HA 0.421 5.062 4.640 0.003 0.000 0.239 192 D C -0.029 176.215 176.300 -0.093 0.000 1.104 192 D CA -0.226 53.715 54.000 -0.099 0.000 0.840 192 D CB 1.606 42.363 40.800 -0.071 0.000 1.100 192 D HN 0.376 nan 8.370 nan 0.000 0.477 193 R N 1.649 122.090 120.500 -0.099 0.000 2.807 193 R HA 0.508 4.850 4.340 0.003 0.000 0.276 193 R C -0.174 176.088 176.300 -0.063 0.000 0.979 193 R CA -0.920 55.126 56.100 -0.091 0.000 0.928 193 R CB 2.513 32.733 30.300 -0.133 0.000 1.191 193 R HN 0.154 nan 8.270 nan 0.000 0.471 194 K N 2.658 123.037 120.400 -0.035 0.000 2.701 194 K HA 0.198 4.520 4.320 0.003 0.000 0.212 194 K C -1.455 175.159 176.600 0.023 0.000 1.035 194 K CA -0.566 55.722 56.287 0.000 0.000 1.048 194 K CB 0.767 33.273 32.500 0.010 0.000 1.234 194 K HN 0.237 nan 8.250 nan 0.000 0.540 195 L N 4.079 125.325 121.223 0.039 0.000 2.282 195 L HA 0.373 4.714 4.340 0.003 0.000 0.287 195 L C -1.167 175.800 176.870 0.163 0.000 1.075 195 L CA 0.326 55.216 54.840 0.083 0.000 0.839 195 L CB 0.660 42.748 42.059 0.049 0.000 1.219 195 L HN 0.493 nan 8.230 nan 0.000 0.434 196 D N 4.454 124.934 120.400 0.134 0.000 2.481 196 D HA 0.182 4.824 4.640 0.003 0.000 0.246 196 D C -0.445 175.941 176.300 0.142 0.000 1.109 196 D CA -0.396 53.691 54.000 0.145 0.000 0.845 196 D CB 2.508 43.368 40.800 0.101 0.000 1.160 196 D HN 0.166 nan 8.370 nan 0.000 0.534 197 V N 2.833 122.859 119.914 0.187 0.000 2.583 197 V HA -0.103 4.019 4.120 0.003 0.000 0.302 197 V C 1.989 178.133 176.094 0.082 0.000 1.033 197 V CA 1.059 63.448 62.300 0.148 0.000 1.194 197 V CB 0.503 32.433 31.823 0.180 0.000 0.879 197 V HN 0.715 nan 8.190 nan 0.000 0.482 198 T N 0.769 115.344 114.554 0.034 0.000 3.010 198 T HA 0.155 4.507 4.350 0.003 0.000 0.252 198 T C 0.686 175.358 174.700 -0.047 0.000 1.047 198 T CA 0.567 62.667 62.100 0.000 0.000 1.140 198 T CB 0.322 69.186 68.868 -0.007 0.000 0.885 198 T HN 0.905 nan 8.240 nan 0.000 0.464 199 S N 0.881 116.532 115.700 -0.080 0.000 2.588 199 S HA 0.588 5.060 4.470 0.003 0.000 0.269 199 S C -1.455 173.022 174.600 -0.206 0.000 1.157 199 S CA -0.957 57.139 58.200 -0.174 0.000 0.824 199 S CB 1.877 64.973 63.200 -0.173 0.000 1.126 199 S HN 0.902 nan 8.310 nan 0.000 0.464 200 H N -0.054 118.825 119.070 -0.319 0.000 3.079 200 H HA 0.477 5.034 4.556 0.003 0.000 0.356 200 H C -1.260 173.852 175.328 -0.361 0.000 1.221 200 H CA -0.812 54.969 56.048 -0.446 0.000 1.185 200 H CB 0.509 29.788 29.762 -0.804 0.000 1.882 200 H HN 0.788 nan 8.280 nan 0.000 0.543 201 N N 1.133 119.716 118.700 -0.194 0.000 2.399 201 N HA 0.053 4.795 4.740 0.003 0.000 0.250 201 N C 0.807 176.277 175.510 -0.066 0.000 1.272 201 N CA -0.463 52.503 53.050 -0.139 0.000 0.928 201 N CB 1.117 39.547 38.487 -0.095 0.000 1.158 201 N HN 0.676 nan 8.380 nan 0.000 0.463 202 R N -0.642 119.840 120.500 -0.031 0.000 2.127 202 R HA -0.148 4.194 4.340 0.003 0.000 0.238 202 R C 0.290 176.665 176.300 0.125 0.000 1.134 202 R CA 1.861 57.988 56.100 0.045 0.000 0.975 202 R CB -0.304 30.008 30.300 0.021 0.000 0.865 202 R HN 0.785 nan 8.270 nan 0.000 0.447 203 D N -1.783 118.671 120.400 0.089 0.000 2.339 203 D HA -0.103 4.539 4.640 0.003 0.000 0.217 203 D C -0.350 176.070 176.300 0.199 0.000 1.050 203 D CA -0.167 53.908 54.000 0.125 0.000 0.856 203 D CB -0.175 40.656 40.800 0.052 0.000 0.922 203 D HN 0.172 nan 8.370 nan 0.000 0.518 204 Y N -0.023 120.210 120.300 -0.112 0.000 3.689 204 Y HA -0.271 4.280 4.550 0.003 0.000 0.221 204 Y C 1.624 177.415 175.900 -0.182 0.000 1.247 204 Y CA 0.691 58.655 58.100 -0.225 0.000 1.671 204 Y CB -2.751 35.548 38.460 -0.268 0.000 1.521 204 Y HN 0.327 nan 8.280 nan 0.000 0.632 205 T N -6.248 108.290 114.554 -0.027 0.000 3.037 205 T HA 0.316 4.667 4.350 0.003 0.000 0.252 205 T C 0.700 175.359 174.700 -0.068 0.000 1.073 205 T CA 0.746 62.836 62.100 -0.016 0.000 1.091 205 T CB 0.363 69.241 68.868 0.017 0.000 0.935 205 T HN 0.175 nan 8.240 nan 0.000 0.488 206 S N 0.774 116.401 115.700 -0.122 0.000 2.454 206 S HA 0.737 5.208 4.470 0.003 0.000 0.306 206 S C -0.936 173.502 174.600 -0.270 0.000 1.100 206 S CA -0.622 57.483 58.200 -0.159 0.000 1.087 206 S CB 1.813 64.946 63.200 -0.113 0.000 1.019 206 S HN 0.317 nan 8.310 nan 0.000 0.480 207 V N 3.091 122.805 119.914 -0.334 0.000 2.971 207 V HA 0.531 4.652 4.120 0.003 0.000 0.309 207 V C -0.818 175.119 176.094 -0.260 0.000 1.130 207 V CA -0.883 61.139 62.300 -0.464 0.000 0.964 207 V CB 2.302 33.471 31.823 -1.089 0.000 1.029 207 V HN 0.826 nan 8.190 nan 0.000 0.427 208 E N 2.272 122.361 120.200 -0.185 0.000 2.234 208 E HA 0.524 4.876 4.350 0.003 0.000 0.266 208 E C -1.206 175.383 176.600 -0.018 0.000 0.877 208 E CA -0.679 55.671 56.400 -0.083 0.000 0.758 208 E CB 2.803 32.460 29.700 -0.072 0.000 1.170 208 E HN 0.612 nan 8.360 nan 0.000 0.415 209 Q N 0.777 120.607 119.800 0.051 0.000 2.194 209 Q HA 0.669 5.010 4.340 0.003 0.000 0.245 209 Q C -0.467 175.574 176.000 0.067 0.000 0.993 209 Q CA -0.798 55.075 55.803 0.116 0.000 0.930 209 Q CB 2.105 30.966 28.738 0.205 0.000 1.238 209 Q HN 0.728 nan 8.270 nan 0.000 0.486 210 C N -0.797 118.548 119.300 0.075 0.000 3.284 210 C HA 0.771 5.233 4.460 0.003 0.000 0.338 210 C C -1.666 173.347 174.990 0.037 0.000 1.237 210 C CA -0.499 58.541 59.018 0.036 0.000 1.276 210 C CB 1.630 29.381 27.740 0.018 0.000 1.601 210 C HN 1.093 nan 8.230 nan 0.000 0.494 211 E N 2.408 122.613 120.200 0.008 0.000 2.352 211 E HA 0.746 5.097 4.350 0.003 0.000 0.280 211 E C -1.866 174.730 176.600 -0.006 0.000 0.930 211 E CA -0.658 55.742 56.400 0.000 0.000 0.765 211 E CB 1.735 31.427 29.700 -0.013 0.000 1.219 211 E HN 0.822 nan 8.360 nan 0.000 0.434 212 I N 2.679 123.248 120.570 -0.002 0.000 2.433 212 I HA 0.723 4.895 4.170 0.003 0.000 0.292 212 I C -0.776 175.334 176.117 -0.013 0.000 1.001 212 I CA -0.961 60.342 61.300 0.006 0.000 1.119 212 I CB 1.928 39.935 38.000 0.011 0.000 1.289 212 I HN 0.668 nan 8.210 nan 0.000 0.438 213 A N 7.943 130.759 122.820 -0.006 0.000 2.385 213 A HA 0.840 5.162 4.320 0.003 0.000 0.290 213 A C -1.002 176.556 177.584 -0.043 0.000 1.094 213 A CA -0.315 51.698 52.037 -0.040 0.000 0.729 213 A CB 1.016 19.989 19.000 -0.044 0.000 1.194 213 A HN 0.650 nan 8.150 nan 0.000 0.442 214 I N 1.525 122.046 120.570 -0.083 0.000 2.686 214 I HA 0.654 4.825 4.170 0.003 0.000 0.295 214 I C 0.281 176.293 176.117 -0.175 0.000 1.114 214 I CA -0.674 60.562 61.300 -0.105 0.000 1.038 214 I CB 2.375 40.340 38.000 -0.058 0.000 1.238 214 I HN 0.767 nan 8.210 nan 0.000 0.420 215 A N 5.829 128.487 122.820 -0.270 0.000 2.322 215 A HA 1.043 5.365 4.320 0.003 0.000 0.327 215 A C -0.588 176.876 177.584 -0.200 0.000 1.134 215 A CA -0.462 51.375 52.037 -0.334 0.000 0.831 215 A CB 1.548 20.057 19.000 -0.818 0.000 1.288 215 A HN 0.885 nan 8.150 nan 0.000 0.472 216 R N 0.043 120.467 120.500 -0.127 0.000 2.829 216 R HA 0.311 4.653 4.340 0.003 0.000 0.284 216 R C -1.296 174.987 176.300 -0.029 0.000 1.006 216 R CA -0.975 55.083 56.100 -0.070 0.000 0.844 216 R CB 0.308 30.596 30.300 -0.019 0.000 1.309 216 R HN 0.708 nan 8.270 nan 0.000 0.494 217 H N 0.105 119.197 119.070 0.036 0.000 2.544 217 H HA 0.382 4.939 4.556 0.002 0.000 0.365 217 H C 0.063 175.414 175.328 0.039 0.000 1.268 217 H CA 0.144 56.226 56.048 0.056 0.000 1.400 217 H CB 1.664 31.448 29.762 0.037 0.000 1.538 217 H HN 0.504 nan 8.280 nan 0.000 0.597 218 S N -0.154 115.676 115.700 0.217 0.000 2.397 218 S HA 0.371 4.843 4.470 0.003 0.000 0.261 218 S C -0.286 174.362 174.600 0.080 0.000 1.151 218 S CA -0.491 57.776 58.200 0.112 0.000 1.022 218 S CB 0.755 64.012 63.200 0.095 0.000 1.187 218 S HN 0.212 nan 8.310 nan 0.000 0.473 219 L N 0.000 121.250 121.223 0.044 0.000 2.949 219 L HA 0.000 4.342 4.340 0.003 0.000 0.249 219 L CA 0.000 54.850 54.840 0.017 0.000 0.813 219 L CB 0.000 42.062 42.059 0.006 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502