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 1k47_1_E DATA FIRST_RESID 2 DATA SEQUENCE IAVKTCGKLY WAGEYAILEP GQLALIKDIP IYXRAEIAFS DSYRIYSDXX DATA SEQUENCE XXXXXXXXNP DYSLIQETIA LXGDFLAVRG QNLRPFSLAI YGKXEREGKK DATA SEQUENCE FGLGSSGSVV VLVVKALLAL YNLSVDQNLL FKLTSAVLLK RGDNGSXGDL DATA SEQUENCE ACIAAEDLVL YQSFDRQKVA AWLEEENLAT VLERDWGFSI SQVKPTLECD DATA SEQUENCE FLVGWTKEVA VSSHXVQQIK QNINQNFLTS SKETVVSLVE ALEQGKSEKI DATA SEQUENCE IEQVEVASKL LEGLSTDIYT PLLRQLKEAS QDLQAVAKSS GAGGGDCGIA DATA SEQUENCE LSFDAQSTKT LKNRWADLGI ELLYQERIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.015 0.000 1.063 2 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 2 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 3 A N 5.662 128.492 122.820 0.015 0.000 2.305 3 A HA 0.947 5.267 4.320 -0.000 0.000 0.322 3 A C -0.475 177.098 177.584 -0.018 0.000 1.187 3 A CA -0.483 51.568 52.037 0.023 0.000 0.825 3 A CB 1.314 20.335 19.000 0.036 0.000 1.164 3 A HN 0.920 nan 8.150 nan 0.000 0.498 4 V N -0.065 119.828 119.914 -0.035 0.000 3.159 4 V HA 0.940 5.059 4.120 -0.000 0.000 0.308 4 V C -0.906 175.125 176.094 -0.105 0.000 1.190 4 V CA -0.955 61.306 62.300 -0.066 0.000 1.037 4 V CB 1.856 33.649 31.823 -0.049 0.000 1.060 4 V HN 1.206 nan 8.190 nan 0.000 0.437 5 K N 0.190 120.518 120.400 -0.119 0.000 2.536 5 K HA 0.822 5.142 4.320 -0.000 0.000 0.269 5 K C -1.315 175.273 176.600 -0.020 0.000 0.965 5 K CA -0.572 55.639 56.287 -0.127 0.000 0.860 5 K CB 2.385 34.709 32.500 -0.294 0.000 1.423 5 K HN 0.687 nan 8.250 nan 0.000 0.438 6 T N 0.782 115.384 114.554 0.080 0.000 2.900 6 T HA 0.479 4.828 4.350 -0.000 0.000 0.295 6 T C -0.274 174.542 174.700 0.193 0.000 1.044 6 T CA -0.633 61.534 62.100 0.112 0.000 0.995 6 T CB 0.934 69.813 68.868 0.018 0.000 1.072 6 T HN 0.863 nan 8.240 nan 0.000 0.473 7 C N 1.058 120.407 119.300 0.081 0.000 2.352 7 C HA 1.037 5.497 4.460 -0.000 0.000 0.387 7 C C 1.184 176.095 174.990 -0.132 0.000 1.294 7 C CA -0.479 58.455 59.018 -0.140 0.000 2.137 7 C CB -0.136 27.479 27.740 -0.210 0.000 2.146 7 C HN 0.959 nan 8.230 nan 0.000 0.559 8 G N 0.190 108.877 108.800 -0.189 0.000 2.795 8 G HA2 0.784 4.744 3.960 -0.000 0.000 0.267 8 G HA3 0.784 4.744 3.960 -0.000 0.000 0.267 8 G C -1.115 173.715 174.900 -0.117 0.000 1.362 8 G CA -0.651 44.376 45.100 -0.123 0.000 1.048 8 G HN 1.181 nan 8.290 nan 0.000 0.547 9 K N -1.865 118.495 120.400 -0.068 0.000 2.575 9 K HA 0.711 5.031 4.320 -0.000 0.000 0.279 9 K C -1.706 174.911 176.600 0.030 0.000 0.969 9 K CA -0.733 55.518 56.287 -0.060 0.000 0.868 9 K CB 1.443 33.878 32.500 -0.108 0.000 1.457 9 K HN 0.399 nan 8.250 nan 0.000 0.426 10 L N 1.850 123.113 121.223 0.066 0.000 2.455 10 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 10 L C -1.178 175.827 176.870 0.225 0.000 0.968 10 L CA -1.123 53.849 54.840 0.220 0.000 0.827 10 L CB 1.774 44.039 42.059 0.344 0.000 1.317 10 L HN 0.619 nan 8.230 nan 0.000 0.407 11 Y N 0.773 121.178 120.300 0.176 0.000 2.346 11 Y HA 0.014 4.564 4.550 -0.000 0.000 0.330 11 Y C 0.170 176.299 175.900 0.382 0.000 1.178 11 Y CA 0.515 58.731 58.100 0.192 0.000 1.331 11 Y CB 0.926 39.464 38.460 0.130 0.000 1.253 11 Y HN 0.555 nan 8.280 nan 0.000 0.529 12 W N 1.313 122.706 121.300 0.156 0.000 2.640 12 W HA 0.510 5.170 4.660 -0.000 0.000 0.271 12 W C 0.030 176.644 176.519 0.158 0.000 1.218 12 W CA 0.483 57.902 57.345 0.124 0.000 1.382 12 W CB 0.063 29.537 29.460 0.024 0.000 1.067 12 W HN 0.478 nan 8.180 nan 0.000 0.590 13 A N -1.558 121.509 122.820 0.411 0.000 2.604 13 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 13 A C 0.426 178.191 177.584 0.302 0.000 1.067 13 A CA 0.058 52.273 52.037 0.298 0.000 0.683 13 A CB 0.659 19.796 19.000 0.229 0.000 1.281 13 A HN 0.664 nan 8.150 nan 0.000 0.407 14 G N 0.220 109.159 108.800 0.233 0.000 2.179 14 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 14 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 14 G C -0.079 174.940 174.900 0.198 0.000 0.990 14 G CA 0.310 45.535 45.100 0.208 0.000 0.646 14 G HN 1.000 nan 8.290 nan 0.000 0.517 15 E N -0.795 119.492 120.200 0.145 0.000 2.467 15 E HA 0.421 4.771 4.350 -0.000 0.000 0.264 15 E C 1.026 177.724 176.600 0.163 0.000 1.020 15 E CA 0.564 56.900 56.400 -0.107 0.000 0.945 15 E CB 0.070 29.711 29.700 -0.099 0.000 0.942 15 E HN 0.517 nan 8.360 nan 0.000 0.449 16 Y N -0.072 120.237 120.300 0.015 0.000 2.818 16 Y HA -0.441 4.109 4.550 -0.000 0.000 0.487 16 Y C 1.949 177.974 175.900 0.209 0.000 1.146 16 Y CA 1.677 59.840 58.100 0.105 0.000 2.839 16 Y CB -1.712 36.818 38.460 0.117 0.000 0.893 16 Y HN 0.600 nan 8.280 nan 0.000 0.545 17 A N 0.109 123.206 122.820 0.462 0.000 1.940 17 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 17 A C 1.916 179.590 177.584 0.149 0.000 1.176 17 A CA 1.888 54.089 52.037 0.272 0.000 0.631 17 A CB -0.774 18.219 19.000 -0.011 0.000 0.814 17 A HN 0.576 nan 8.150 nan 0.000 0.446 18 I N -0.039 120.612 120.570 0.135 0.000 2.657 18 I HA -0.196 3.974 4.170 -0.000 0.000 0.261 18 I C 1.755 177.928 176.117 0.094 0.000 1.212 18 I CA 0.965 62.343 61.300 0.129 0.000 1.453 18 I CB -0.203 37.942 38.000 0.242 0.000 1.092 18 I HN 0.342 nan 8.210 nan 0.000 0.452 19 L N -0.150 121.119 121.223 0.076 0.000 2.549 19 L HA -0.061 4.279 4.340 -0.000 0.000 0.229 19 L C 0.784 177.665 176.870 0.018 0.000 1.158 19 L CA 0.261 55.124 54.840 0.038 0.000 0.842 19 L CB -0.558 41.528 42.059 0.045 0.000 0.952 19 L HN 0.218 nan 8.230 nan 0.000 0.452 20 E N 0.630 120.850 120.200 0.033 0.000 2.174 20 E HA 0.252 4.602 4.350 -0.000 0.000 0.282 20 E C -2.382 174.211 176.600 -0.010 0.000 0.992 20 E CA -2.580 53.828 56.400 0.014 0.000 0.803 20 E CB 1.147 30.869 29.700 0.037 0.000 1.090 20 E HN -0.177 nan 8.360 nan 0.000 0.396 21 P HA 0.081 nan 4.420 nan 0.000 0.261 21 P C 0.348 177.646 177.300 -0.004 0.000 1.183 21 P CA 1.176 64.263 63.100 -0.022 0.000 0.761 21 P CB 0.787 32.477 31.700 -0.017 0.000 0.785 22 G N 1.310 110.105 108.800 -0.007 0.000 2.232 22 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.226 22 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.226 22 G C 0.307 175.190 174.900 -0.027 0.000 0.996 22 G CA -0.412 44.682 45.100 -0.010 0.000 0.626 22 G HN 0.489 nan 8.290 nan 0.000 0.509 23 Q N 0.019 119.801 119.800 -0.028 0.000 2.471 23 Q HA 0.690 5.030 4.340 -0.000 0.000 0.223 23 Q C 0.658 176.634 176.000 -0.039 0.000 1.045 23 Q CA 0.178 55.969 55.803 -0.020 0.000 0.956 23 Q CB 0.910 29.653 28.738 0.008 0.000 1.249 23 Q HN 0.551 nan 8.270 nan 0.000 0.549 24 L N -0.286 120.932 121.223 -0.008 0.000 2.323 24 L HA 0.873 5.213 4.340 -0.000 0.000 0.265 24 L C -0.631 176.288 176.870 0.083 0.000 1.012 24 L CA -0.990 53.854 54.840 0.007 0.000 0.820 24 L CB 2.061 44.123 42.059 0.005 0.000 1.334 24 L HN 0.630 nan 8.230 nan 0.000 0.427 25 A N 1.824 124.718 122.820 0.123 0.000 2.566 25 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 25 A C -1.741 175.908 177.584 0.109 0.000 1.059 25 A CA -0.408 51.744 52.037 0.191 0.000 0.691 25 A CB 1.698 20.910 19.000 0.354 0.000 1.282 25 A HN 0.618 nan 8.150 nan 0.000 0.401 26 L N 3.325 124.609 121.223 0.101 0.000 2.265 26 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 26 L C -1.225 175.575 176.870 -0.117 0.000 1.033 26 L CA -0.519 54.325 54.840 0.005 0.000 0.814 26 L CB 0.566 42.688 42.059 0.105 0.000 1.203 26 L HN 0.655 nan 8.230 nan 0.000 0.423 27 I N 4.244 124.635 120.570 -0.300 0.000 2.465 27 I HA 0.350 4.519 4.170 -0.000 0.000 0.291 27 I C -0.518 175.298 176.117 -0.501 0.000 1.014 27 I CA -0.894 60.136 61.300 -0.451 0.000 1.093 27 I CB 2.071 39.729 38.000 -0.570 0.000 1.267 27 I HN 0.393 nan 8.210 nan 0.000 0.431 28 K N 5.955 126.038 120.400 -0.529 0.000 2.206 28 K HA 0.232 4.551 4.320 -0.000 0.000 0.264 28 K C -0.633 175.810 176.600 -0.261 0.000 0.967 28 K CA -0.543 55.412 56.287 -0.553 0.000 0.844 28 K CB 0.848 32.847 32.500 -0.835 0.000 1.099 28 K HN 0.608 nan 8.250 nan 0.000 0.441 29 D N 5.108 125.366 120.400 -0.236 0.000 2.351 29 D HA 0.075 4.715 4.640 -0.000 0.000 0.251 29 D C -0.268 175.944 176.300 -0.148 0.000 1.137 29 D CA -0.157 53.742 54.000 -0.170 0.000 0.879 29 D CB 0.689 41.400 40.800 -0.149 0.000 1.181 29 D HN 0.243 nan 8.370 nan 0.000 0.448 30 I N 3.132 123.577 120.570 -0.208 0.000 2.355 30 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 30 I C -2.110 173.673 176.117 -0.557 0.000 0.999 30 I CA -2.800 58.274 61.300 -0.378 0.000 1.163 30 I CB 1.257 39.072 38.000 -0.308 0.000 1.316 30 I HN 0.151 nan 8.210 nan 0.000 0.454 31 P HA 0.140 nan 4.420 nan 0.000 0.301 31 P C -0.045 176.695 177.300 -0.933 0.000 1.560 31 P CA 0.797 63.423 63.100 -0.790 0.000 0.784 31 P CB -0.306 31.193 31.700 -0.335 0.000 1.715 32 I N -0.107 120.002 120.570 -0.768 0.000 2.328 32 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 32 I C 0.323 176.169 176.117 -0.451 0.000 1.012 32 I CA -0.909 60.123 61.300 -0.447 0.000 1.195 32 I CB 0.673 38.523 38.000 -0.249 0.000 1.350 32 I HN -0.014 nan 8.210 nan 0.000 0.464 36 A N 1.449 124.126 122.820 -0.238 0.000 2.539 36 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 36 A C -1.491 176.164 177.584 0.119 0.000 1.073 36 A CA -0.708 51.331 52.037 0.002 0.000 0.700 36 A CB 2.081 21.086 19.000 0.008 0.000 1.296 36 A HN 0.462 nan 8.150 nan 0.000 0.405 37 E N 0.675 120.995 120.200 0.201 0.000 2.256 37 E HA 0.583 4.932 4.350 -0.000 0.000 0.268 37 E C -1.609 175.070 176.600 0.132 0.000 0.877 37 E CA -0.258 56.242 56.400 0.167 0.000 0.757 37 E CB 2.543 32.363 29.700 0.200 0.000 1.183 37 E HN 0.648 nan 8.360 nan 0.000 0.418 38 I N 1.029 121.642 120.570 0.072 0.000 2.802 38 I HA 0.758 4.928 4.170 -0.000 0.000 0.298 38 I C -1.666 174.442 176.117 -0.016 0.000 1.176 38 I CA -0.482 60.848 61.300 0.049 0.000 1.025 38 I CB 1.668 39.660 38.000 -0.014 0.000 1.243 38 I HN 0.653 nan 8.210 nan 0.000 0.424 39 A N 5.120 127.932 122.820 -0.014 0.000 2.601 39 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 39 A C -1.742 175.810 177.584 -0.052 0.000 1.075 39 A CA -0.517 51.482 52.037 -0.064 0.000 0.671 39 A CB 0.790 19.826 19.000 0.059 0.000 1.277 39 A HN 0.557 nan 8.150 nan 0.000 0.417 40 F N 1.456 121.449 119.950 0.071 0.000 2.410 40 F HA 0.551 5.077 4.527 -0.000 0.000 0.334 40 F C 1.349 177.177 175.800 0.046 0.000 1.134 40 F CA 1.404 59.441 58.000 0.062 0.000 1.227 40 F CB 1.576 40.573 39.000 -0.005 0.000 1.194 40 F HN 0.819 nan 8.300 nan 0.000 0.571 41 S N -0.389 115.438 115.700 0.211 0.000 2.727 41 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 41 S C -0.252 174.364 174.600 0.026 0.000 1.186 41 S CA -0.895 57.364 58.200 0.098 0.000 0.836 41 S CB 1.364 64.608 63.200 0.074 0.000 1.186 41 S HN 0.428 nan 8.310 nan 0.000 0.499 42 D N 1.680 122.088 120.400 0.013 0.000 2.117 42 D HA 0.118 4.757 4.640 -0.000 0.000 0.198 42 D C 1.008 177.282 176.300 -0.044 0.000 0.982 42 D CA 1.916 55.911 54.000 -0.007 0.000 0.828 42 D CB -0.136 40.670 40.800 0.010 0.000 0.967 42 D HN 0.690 nan 8.370 nan 0.000 0.464 43 S N -1.536 114.127 115.700 -0.061 0.000 2.667 43 S HA 0.500 4.970 4.470 -0.000 0.000 0.292 43 S C -0.836 173.650 174.600 -0.190 0.000 1.126 43 S CA -1.019 57.134 58.200 -0.079 0.000 0.881 43 S CB 0.960 64.164 63.200 0.007 0.000 1.132 43 S HN -0.025 nan 8.310 nan 0.000 0.492 44 Y N 0.793 121.008 120.300 -0.141 0.000 2.377 44 Y HA 0.582 5.132 4.550 -0.000 0.000 0.330 44 Y C 1.064 176.794 175.900 -0.283 0.000 1.108 44 Y CA 0.165 58.082 58.100 -0.304 0.000 1.308 44 Y CB 0.688 38.957 38.460 -0.318 0.000 1.216 44 Y HN 0.509 nan 8.280 nan 0.000 0.518 45 R N 2.941 123.278 120.500 -0.271 0.000 2.629 45 R HA 0.589 4.929 4.340 -0.000 0.000 0.266 45 R C -1.850 174.168 176.300 -0.469 0.000 1.051 45 R CA -0.871 55.002 56.100 -0.378 0.000 0.895 45 R CB 2.125 32.071 30.300 -0.590 0.000 1.246 45 R HN 0.604 nan 8.270 nan 0.000 0.459 46 I N 2.746 123.107 120.570 -0.349 0.000 2.418 46 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 46 I C -0.880 175.148 176.117 -0.149 0.000 1.008 46 I CA -0.559 60.640 61.300 -0.168 0.000 1.104 46 I CB 1.223 39.258 38.000 0.058 0.000 1.264 46 I HN 0.462 nan 8.210 nan 0.000 0.438 47 Y N 3.200 123.557 120.300 0.094 0.000 2.631 47 Y HA 0.707 5.256 4.550 -0.000 0.000 0.328 47 Y C 0.513 176.462 175.900 0.082 0.000 1.118 47 Y CA -0.733 57.411 58.100 0.073 0.000 1.206 47 Y CB 2.068 40.560 38.460 0.054 0.000 1.337 47 Y HN 0.420 nan 8.280 nan 0.000 0.515 48 S N -0.323 115.532 115.700 0.259 0.000 2.588 48 S HA 0.173 4.642 4.470 -0.000 0.000 0.269 48 S C -1.576 173.075 174.600 0.084 0.000 1.157 48 S CA -1.113 57.181 58.200 0.156 0.000 0.824 48 S CB 1.532 64.804 63.200 0.120 0.000 1.126 48 S HN 0.527 nan 8.310 nan 0.000 0.464 61 P HA 0.178 nan 4.420 nan 0.000 0.268 61 P C -0.561 176.781 177.300 0.070 0.000 1.205 61 P CA 0.099 63.224 63.100 0.041 0.000 0.771 61 P CB 0.300 32.024 31.700 0.041 0.000 0.858 62 D N 1.228 121.659 120.400 0.051 0.000 2.661 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.244 62 D C 0.573 176.939 176.300 0.109 0.000 1.196 62 D CA 0.468 54.510 54.000 0.070 0.000 0.881 62 D CB 0.008 40.829 40.800 0.035 0.000 1.141 62 D HN 0.336 nan 8.370 nan 0.000 0.530 63 Y N 3.044 123.340 120.300 -0.007 0.000 2.200 63 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 63 Y C 2.487 178.381 175.900 -0.011 0.000 1.137 63 Y CA 2.010 60.105 58.100 -0.008 0.000 1.163 63 Y CB -0.308 38.146 38.460 -0.010 0.000 0.988 63 Y HN 0.532 nan 8.280 nan 0.000 0.518 64 S N -0.678 115.068 115.700 0.077 0.000 2.423 64 S HA -0.170 4.299 4.470 -0.000 0.000 0.231 64 S C 1.957 176.522 174.600 -0.059 0.000 1.014 64 S CA 1.197 59.388 58.200 -0.016 0.000 0.965 64 S CB -0.870 62.349 63.200 0.031 0.000 0.785 64 S HN 0.402 nan 8.310 nan 0.000 0.495 65 L N 1.472 122.674 121.223 -0.035 0.000 2.072 65 L HA 0.244 4.584 4.340 -0.000 0.000 0.205 65 L C 2.240 179.073 176.870 -0.062 0.000 1.079 65 L CA 1.410 56.227 54.840 -0.038 0.000 0.752 65 L CB -0.569 41.479 42.059 -0.019 0.000 0.906 65 L HN 0.340 nan 8.230 nan 0.000 0.436 66 I N -0.910 119.610 120.570 -0.083 0.000 2.179 66 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 66 I C 2.464 178.502 176.117 -0.131 0.000 1.088 66 I CA 0.900 62.145 61.300 -0.093 0.000 1.357 66 I CB -0.450 37.490 38.000 -0.100 0.000 1.051 66 I HN 0.351 nan 8.210 nan 0.000 0.409 67 Q N 0.788 120.442 119.800 -0.243 0.000 2.096 67 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 67 Q C 2.031 177.955 176.000 -0.126 0.000 0.982 67 Q CA 1.631 57.289 55.803 -0.241 0.000 0.850 67 Q CB -0.367 28.167 28.738 -0.341 0.000 0.901 67 Q HN 0.606 nan 8.270 nan 0.000 0.422 68 E N -0.249 119.893 120.200 -0.098 0.000 2.150 68 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 68 E C 1.897 178.473 176.600 -0.039 0.000 0.985 68 E CA 1.335 57.701 56.400 -0.057 0.000 0.814 68 E CB 0.054 29.727 29.700 -0.044 0.000 0.752 68 E HN 0.312 nan 8.360 nan 0.000 0.466 69 T N 1.095 115.625 114.554 -0.039 0.000 2.857 69 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 69 T C 1.947 176.645 174.700 -0.003 0.000 1.048 69 T CA 0.626 62.710 62.100 -0.026 0.000 1.139 69 T CB -0.069 68.782 68.868 -0.029 0.000 0.874 69 T HN 0.108 nan 8.240 nan 0.000 0.455 70 I N 1.437 122.017 120.570 0.016 0.000 2.286 70 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 70 I C 2.917 179.064 176.117 0.049 0.000 1.115 70 I CA 0.994 62.344 61.300 0.083 0.000 1.392 70 I CB -0.483 37.605 38.000 0.147 0.000 1.065 70 I HN 0.195 nan 8.210 nan 0.000 0.418 71 A N 0.869 123.689 122.820 0.001 0.000 1.858 71 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 71 A C 1.475 179.068 177.584 0.015 0.000 1.190 71 A CA 0.906 52.940 52.037 -0.005 0.000 0.617 71 A CB -0.838 18.146 19.000 -0.027 0.000 0.827 71 A HN 0.286 nan 8.150 nan 0.000 0.443 75 D N 0.466 120.894 120.400 0.046 0.000 2.269 75 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 75 D C 1.699 178.047 176.300 0.080 0.000 0.963 75 D CA 0.347 54.378 54.000 0.051 0.000 0.864 75 D CB 0.168 41.007 40.800 0.064 0.000 0.936 75 D HN 0.305 nan 8.370 nan 0.000 0.505 76 F N 1.197 121.120 119.950 -0.046 0.000 2.335 76 F HA 0.083 4.610 4.527 -0.000 0.000 0.296 76 F C 1.950 177.705 175.800 -0.075 0.000 1.091 76 F CA 0.524 58.494 58.000 -0.049 0.000 1.399 76 F CB -0.138 38.830 39.000 -0.054 0.000 1.067 76 F HN -0.182 nan 8.300 nan 0.000 0.520 77 L N -0.093 121.008 121.223 -0.203 0.000 2.056 77 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 77 L C 2.794 179.515 176.870 -0.250 0.000 1.078 77 L CA 1.101 55.746 54.840 -0.325 0.000 0.749 77 L CB -1.313 40.529 42.059 -0.362 0.000 0.901 77 L HN 0.197 nan 8.230 nan 0.000 0.433 78 A N 0.014 122.744 122.820 -0.150 0.000 1.908 78 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 78 A C 2.363 179.872 177.584 -0.124 0.000 1.181 78 A CA 1.853 53.832 52.037 -0.096 0.000 0.627 78 A CB -0.883 18.090 19.000 -0.045 0.000 0.818 78 A HN 0.184 nan 8.150 nan 0.000 0.445 79 V N 0.130 119.946 119.914 -0.163 0.000 2.332 79 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 79 V C 2.279 178.239 176.094 -0.224 0.000 1.055 79 V CA 1.956 64.154 62.300 -0.169 0.000 1.038 79 V CB -0.751 30.970 31.823 -0.171 0.000 0.651 79 V HN 0.418 nan 8.190 nan 0.000 0.450 80 R N 0.061 120.344 120.500 -0.362 0.000 2.325 80 R HA 0.188 4.528 4.340 -0.000 0.000 0.214 80 R C 1.655 177.854 176.300 -0.169 0.000 0.961 80 R CA 0.582 56.499 56.100 -0.305 0.000 1.086 80 R CB -0.680 29.350 30.300 -0.450 0.000 1.037 80 R HN 0.657 nan 8.270 nan 0.000 0.493 81 G N 0.515 109.237 108.800 -0.129 0.000 2.162 81 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 81 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 81 G C 0.190 175.067 174.900 -0.038 0.000 0.976 81 G CA 0.202 45.261 45.100 -0.068 0.000 0.655 81 G HN 0.309 nan 8.290 nan 0.000 0.533 82 Q N -0.191 119.576 119.800 -0.054 0.000 2.169 82 Q HA 0.565 4.905 4.340 -0.000 0.000 0.234 82 Q C -0.229 175.776 176.000 0.009 0.000 0.980 82 Q CA -0.626 55.190 55.803 0.021 0.000 0.941 82 Q CB 0.964 29.726 28.738 0.040 0.000 1.199 82 Q HN 0.309 nan 8.270 nan 0.000 0.496 83 N N 0.578 119.343 118.700 0.109 0.000 2.225 83 N HA 0.296 5.036 4.740 -0.000 0.000 0.298 83 N C -1.081 174.562 175.510 0.221 0.000 1.076 83 N CA -0.658 52.456 53.050 0.106 0.000 0.792 83 N CB 1.871 40.421 38.487 0.105 0.000 1.498 83 N HN 0.324 nan 8.380 nan 0.000 0.474 84 L N 1.941 123.277 121.223 0.188 0.000 2.453 84 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 84 L C 0.058 177.206 176.870 0.463 0.000 1.182 84 L CA 0.697 55.750 54.840 0.355 0.000 0.858 84 L CB 0.025 42.267 42.059 0.305 0.000 1.120 84 L HN 0.473 nan 8.230 nan 0.000 0.474 85 R N 3.881 124.743 120.500 0.604 0.000 2.808 85 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 85 R C -2.529 173.910 176.300 0.232 0.000 0.995 85 R CA -1.998 54.333 56.100 0.384 0.000 0.917 85 R CB 1.369 31.801 30.300 0.220 0.000 1.217 85 R HN 0.401 nan 8.270 nan 0.000 0.471 86 P HA -0.101 nan 4.420 nan 0.000 0.260 86 P C -1.267 175.911 177.300 -0.202 0.000 1.172 86 P CA 0.713 63.268 63.100 -0.907 0.000 0.760 86 P CB 0.130 31.536 31.700 -0.490 0.000 0.773 87 F N -0.234 119.480 119.950 -0.393 0.000 2.631 87 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 87 F C -0.894 174.846 175.800 -0.101 0.000 1.097 87 F CA -1.052 56.866 58.000 -0.136 0.000 0.952 87 F CB 1.043 39.949 39.000 -0.156 0.000 1.307 87 F HN -0.017 nan 8.300 nan 0.000 0.450 88 S N 2.247 117.989 115.700 0.070 0.000 2.509 88 S HA 0.764 5.233 4.470 -0.000 0.000 0.297 88 S C -1.450 173.241 174.600 0.152 0.000 1.118 88 S CA -0.578 57.609 58.200 -0.022 0.000 1.074 88 S CB 1.628 64.881 63.200 0.088 0.000 1.038 88 S HN 0.767 nan 8.310 nan 0.000 0.498 89 L N 3.033 124.295 121.223 0.066 0.000 2.404 89 L HA 0.810 5.150 4.340 -0.000 0.000 0.272 89 L C -0.664 176.306 176.870 0.167 0.000 0.980 89 L CA -0.373 54.570 54.840 0.171 0.000 0.836 89 L CB 1.080 43.279 42.059 0.233 0.000 1.238 89 L HN 0.694 nan 8.230 nan 0.000 0.408 90 A N 6.370 129.337 122.820 0.246 0.000 2.304 90 A HA 0.824 5.144 4.320 -0.000 0.000 0.323 90 A C -0.747 177.016 177.584 0.297 0.000 1.195 90 A CA -0.407 51.811 52.037 0.301 0.000 0.826 90 A CB 0.462 19.646 19.000 0.307 0.000 1.184 90 A HN 0.696 nan 8.150 nan 0.000 0.496 91 I N 3.146 123.881 120.570 0.275 0.000 2.436 91 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 91 I C -0.458 175.823 176.117 0.273 0.000 1.010 91 I CA -0.491 60.929 61.300 0.200 0.000 1.098 91 I CB 1.422 39.485 38.000 0.105 0.000 1.266 91 I HN 0.910 nan 8.210 nan 0.000 0.434 92 Y N 3.953 124.283 120.300 0.050 0.000 3.036 92 Y HA 0.925 5.475 4.550 -0.000 0.000 0.302 92 Y C 0.011 175.936 175.900 0.042 0.000 1.671 92 Y CA -0.896 57.229 58.100 0.042 0.000 1.082 92 Y CB 0.839 39.323 38.460 0.040 0.000 1.632 92 Y HN 0.759 nan 8.280 nan 0.000 0.454 93 G N 0.916 109.779 108.800 0.104 0.000 2.619 93 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 93 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 93 G C -1.056 173.876 174.900 0.053 0.000 1.256 93 G CA -0.575 44.532 45.100 0.012 0.000 0.826 93 G HN 0.881 nan 8.290 nan 0.000 0.619 97 R N 0.656 121.147 120.500 -0.015 0.000 2.159 97 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 97 R C 0.095 176.361 176.300 -0.057 0.000 1.131 97 R CA 1.175 57.273 56.100 -0.005 0.000 0.982 97 R CB 0.112 30.432 30.300 0.033 0.000 0.868 97 R HN 0.025 nan 8.270 nan 0.000 0.453 98 E N -0.025 120.087 120.200 -0.147 0.000 3.898 98 E HA 0.165 4.514 4.350 -0.000 0.000 0.219 98 E C 0.463 176.863 176.600 -0.333 0.000 1.207 98 E CA 0.066 56.321 56.400 -0.243 0.000 1.240 98 E CB 0.784 30.275 29.700 -0.348 0.000 1.239 98 E HN 0.337 nan 8.360 nan 0.000 0.422 99 G N 2.794 111.478 108.800 -0.194 0.000 2.651 99 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.387 99 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.387 99 G C 0.474 175.237 174.900 -0.228 0.000 1.291 99 G CA 0.809 45.809 45.100 -0.167 0.000 0.958 99 G HN 0.415 nan 8.290 nan 0.000 0.549 100 K N 0.368 120.654 120.400 -0.190 0.000 2.861 100 K HA 0.292 4.612 4.320 -0.000 0.000 0.210 100 K C 1.661 178.149 176.600 -0.186 0.000 1.112 100 K CA -0.155 56.028 56.287 -0.173 0.000 1.076 100 K CB 0.950 33.403 32.500 -0.078 0.000 0.853 100 K HN 0.376 nan 8.250 nan 0.000 0.463 101 K N 0.683 120.865 120.400 -0.364 0.000 1.991 101 K HA -0.092 4.228 4.320 -0.000 0.000 0.212 101 K C 1.492 177.983 176.600 -0.182 0.000 1.049 101 K CA 1.762 57.884 56.287 -0.274 0.000 0.932 101 K CB -0.126 32.009 32.500 -0.608 0.000 0.717 101 K HN 0.198 nan 8.250 nan 0.000 0.441 102 F N 0.068 119.719 119.950 -0.497 0.000 2.171 102 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 102 F C 1.475 177.175 175.800 -0.166 0.000 1.090 102 F CA 0.354 58.011 58.000 -0.571 0.000 1.293 102 F CB -0.206 38.471 39.000 -0.538 0.000 1.013 102 F HN 0.297 nan 8.300 nan 0.000 0.486 103 G N 1.222 110.058 108.800 0.061 0.000 2.248 103 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 103 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 103 G C 0.208 175.152 174.900 0.073 0.000 1.085 103 G CA -0.126 45.017 45.100 0.071 0.000 0.845 103 G HN 0.387 nan 8.290 nan 0.000 0.494 104 L N -0.045 121.210 121.223 0.052 0.000 2.653 104 L HA 0.434 4.773 4.340 -0.000 0.000 0.231 104 L C 1.795 178.670 176.870 0.008 0.000 1.153 104 L CA 0.442 55.304 54.840 0.037 0.000 0.933 104 L CB 0.016 42.092 42.059 0.027 0.000 1.175 104 L HN 1.129 nan 8.230 nan 0.000 0.473 105 G N 0.791 109.597 108.800 0.010 0.000 2.303 105 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.260 105 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.260 105 G C 0.982 175.867 174.900 -0.025 0.000 1.106 105 G CA 0.483 45.582 45.100 -0.003 0.000 0.900 105 G HN 0.467 nan 8.290 nan 0.000 0.495 106 S N -0.412 115.268 115.700 -0.034 0.000 2.359 106 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 106 S C 2.760 177.339 174.600 -0.035 0.000 1.035 106 S CA 2.188 60.361 58.200 -0.045 0.000 1.018 106 S CB -0.584 62.578 63.200 -0.064 0.000 0.876 106 S HN 1.989 nan 8.310 nan 0.000 0.448 107 S N 1.707 117.390 115.700 -0.029 0.000 2.402 107 S HA 0.091 4.561 4.470 -0.000 0.000 0.229 107 S C 2.096 176.677 174.600 -0.031 0.000 1.021 107 S CA 0.979 59.164 58.200 -0.025 0.000 0.974 107 S CB -1.439 61.749 63.200 -0.020 0.000 0.800 107 S HN 0.706 nan 8.310 nan 0.000 0.484 108 G N 0.976 109.757 108.800 -0.033 0.000 2.403 108 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 108 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 108 G C 1.585 176.457 174.900 -0.047 0.000 1.154 108 G CA 0.812 45.887 45.100 -0.043 0.000 0.784 108 G HN 0.587 nan 8.290 nan 0.000 0.538 109 S N 0.174 115.849 115.700 -0.041 0.000 2.368 109 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 109 S C 2.524 177.103 174.600 -0.035 0.000 1.029 109 S CA 1.103 59.280 58.200 -0.039 0.000 0.988 109 S CB -0.211 62.967 63.200 -0.037 0.000 0.838 109 S HN 0.193 nan 8.310 nan 0.000 0.462 110 V N 1.686 121.581 119.914 -0.032 0.000 2.332 110 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 110 V C 2.310 178.386 176.094 -0.030 0.000 1.055 110 V CA 1.510 63.795 62.300 -0.025 0.000 1.038 110 V CB -0.885 30.927 31.823 -0.017 0.000 0.651 110 V HN 0.351 nan 8.190 nan 0.000 0.450 111 V N -0.296 119.594 119.914 -0.040 0.000 2.358 111 V HA -0.192 3.927 4.120 -0.000 0.000 0.246 111 V C 2.395 178.453 176.094 -0.059 0.000 1.047 111 V CA 1.806 64.076 62.300 -0.050 0.000 1.035 111 V CB -0.458 31.329 31.823 -0.061 0.000 0.658 111 V HN 0.425 nan 8.190 nan 0.000 0.452 112 V N -0.345 119.533 119.914 -0.061 0.000 2.515 112 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 112 V C 2.306 178.369 176.094 -0.051 0.000 1.058 112 V CA 1.714 63.976 62.300 -0.064 0.000 1.064 112 V CB -0.486 31.302 31.823 -0.057 0.000 0.675 112 V HN 0.487 nan 8.190 nan 0.000 0.461 113 L N -0.008 121.191 121.223 -0.040 0.000 2.027 113 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 113 L C 2.378 179.230 176.870 -0.030 0.000 1.074 113 L CA 1.872 56.691 54.840 -0.034 0.000 0.745 113 L CB -0.438 41.602 42.059 -0.030 0.000 0.898 113 L HN 0.111 nan 8.230 nan 0.000 0.433 114 V N -1.185 118.715 119.914 -0.023 0.000 2.295 114 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 114 V C 2.486 178.557 176.094 -0.038 0.000 1.049 114 V CA 1.677 63.970 62.300 -0.012 0.000 1.024 114 V CB -0.527 31.298 31.823 0.003 0.000 0.648 114 V HN 0.341 nan 8.190 nan 0.000 0.447 115 V N -0.312 119.570 119.914 -0.053 0.000 2.255 115 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 115 V C 2.461 178.516 176.094 -0.065 0.000 1.051 115 V CA 2.215 64.471 62.300 -0.073 0.000 1.018 115 V CB -0.724 31.038 31.823 -0.102 0.000 0.641 115 V HN 0.517 nan 8.190 nan 0.000 0.445 116 K N -0.090 120.276 120.400 -0.058 0.000 2.063 116 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 116 K C 2.288 178.861 176.600 -0.045 0.000 1.048 116 K CA 1.556 57.815 56.287 -0.047 0.000 0.928 116 K CB -0.429 32.045 32.500 -0.043 0.000 0.713 116 K HN 0.499 nan 8.250 nan 0.000 0.442 117 A N 1.218 124.008 122.820 -0.051 0.000 1.902 117 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 117 A C 2.111 179.632 177.584 -0.104 0.000 1.181 117 A CA 1.252 53.250 52.037 -0.064 0.000 0.623 117 A CB -0.547 18.426 19.000 -0.045 0.000 0.818 117 A HN 0.167 nan 8.150 nan 0.000 0.443 118 L N -0.680 120.472 121.223 -0.119 0.000 2.056 118 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 118 L C 2.552 179.429 176.870 0.011 0.000 1.078 118 L CA 0.861 55.622 54.840 -0.131 0.000 0.749 118 L CB -0.441 41.516 42.059 -0.171 0.000 0.901 118 L HN 0.374 nan 8.230 nan 0.000 0.433 119 L N -0.497 120.732 121.223 0.009 0.000 2.042 119 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 119 L C 2.816 179.726 176.870 0.066 0.000 1.076 119 L CA 1.324 56.202 54.840 0.062 0.000 0.749 119 L CB -0.719 41.361 42.059 0.035 0.000 0.893 119 L HN 0.270 nan 8.230 nan 0.000 0.432 120 A N -0.309 122.520 122.820 0.015 0.000 1.929 120 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 120 A C 2.179 179.754 177.584 -0.016 0.000 1.176 120 A CA 1.307 53.344 52.037 -0.001 0.000 0.628 120 A CB -0.580 18.404 19.000 -0.025 0.000 0.816 120 A HN 0.320 nan 8.150 nan 0.000 0.444 121 L N -1.944 119.243 121.223 -0.060 0.000 2.131 121 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 121 L C 1.653 178.445 176.870 -0.130 0.000 1.092 121 L CA 1.743 56.471 54.840 -0.187 0.000 0.759 121 L CB -0.499 41.315 42.059 -0.407 0.000 0.903 121 L HN 0.454 nan 8.230 nan 0.000 0.435 122 Y N 0.296 120.573 120.300 -0.037 0.000 2.468 122 Y HA 0.209 4.759 4.550 -0.000 0.000 0.268 122 Y C 0.882 176.806 175.900 0.041 0.000 1.177 122 Y CA -0.366 57.766 58.100 0.053 0.000 1.265 122 Y CB -0.200 38.287 38.460 0.045 0.000 1.103 122 Y HN 0.254 nan 8.280 nan 0.000 0.522 123 N N 0.465 119.239 118.700 0.123 0.000 2.725 123 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 123 N C -0.974 174.589 175.510 0.088 0.000 1.103 123 N CA 0.714 53.812 53.050 0.080 0.000 0.707 123 N CB -1.579 36.944 38.487 0.060 0.000 1.043 123 N HN 0.336 nan 8.380 nan 0.000 0.553 124 L N 0.312 121.601 121.223 0.110 0.000 2.295 124 L HA 0.404 4.743 4.340 -0.000 0.000 0.285 124 L C 0.533 177.455 176.870 0.087 0.000 1.035 124 L CA -0.294 54.609 54.840 0.105 0.000 0.806 124 L CB 1.937 44.082 42.059 0.143 0.000 1.214 124 L HN -0.089 nan 8.230 nan 0.000 0.426 125 S N 2.040 117.783 115.700 0.071 0.000 2.454 125 S HA 0.724 5.194 4.470 -0.000 0.000 0.306 125 S C -0.545 174.091 174.600 0.059 0.000 1.100 125 S CA -0.602 57.628 58.200 0.050 0.000 1.087 125 S CB 1.729 64.948 63.200 0.032 0.000 1.019 125 S HN 0.402 nan 8.310 nan 0.000 0.480 126 V N 1.363 121.299 119.914 0.038 0.000 3.001 126 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 126 V C -0.743 175.351 176.094 -0.000 0.000 1.099 126 V CA -1.189 61.127 62.300 0.026 0.000 0.989 126 V CB 1.998 33.819 31.823 -0.005 0.000 1.040 126 V HN 0.814 nan 8.190 nan 0.000 0.434 127 D N 1.540 121.938 120.400 -0.003 0.000 2.312 127 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 127 D C 0.937 177.229 176.300 -0.013 0.000 1.086 127 D CA -0.088 53.908 54.000 -0.008 0.000 0.948 127 D CB 1.753 42.550 40.800 -0.004 0.000 1.162 127 D HN 0.805 nan 8.370 nan 0.000 0.446 128 Q N 0.700 120.495 119.800 -0.009 0.000 2.124 128 Q HA -0.330 4.010 4.340 -0.000 0.000 0.215 128 Q C 1.243 177.256 176.000 0.022 0.000 1.015 128 Q CA 2.453 58.253 55.803 -0.005 0.000 0.890 128 Q CB -0.074 28.657 28.738 -0.012 0.000 0.966 128 Q HN 0.503 nan 8.270 nan 0.000 0.412 129 N N 0.182 118.909 118.700 0.045 0.000 2.084 129 N HA -0.172 4.567 4.740 -0.000 0.000 0.190 129 N C 1.653 177.202 175.510 0.064 0.000 1.030 129 N CA 1.197 54.326 53.050 0.131 0.000 0.849 129 N CB -0.571 37.990 38.487 0.123 0.000 1.012 129 N HN 0.266 nan 8.380 nan 0.000 0.423 130 L N 0.731 121.936 121.223 -0.029 0.000 2.083 130 L HA -0.008 4.331 4.340 -0.000 0.000 0.209 130 L C 1.925 178.691 176.870 -0.175 0.000 1.083 130 L CA 1.179 55.947 54.840 -0.120 0.000 0.752 130 L CB -0.722 41.281 42.059 -0.094 0.000 0.899 130 L HN 0.119 nan 8.230 nan 0.000 0.433 131 L N -1.514 119.642 121.223 -0.112 0.000 2.141 131 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 131 L C 2.221 179.014 176.870 -0.128 0.000 1.094 131 L CA 1.561 56.322 54.840 -0.132 0.000 0.763 131 L CB -0.762 41.251 42.059 -0.076 0.000 0.908 131 L HN 0.356 nan 8.230 nan 0.000 0.437 132 F N 0.285 120.092 119.950 -0.239 0.000 2.146 132 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 132 F C 2.239 177.834 175.800 -0.342 0.000 1.096 132 F CA 1.691 59.507 58.000 -0.307 0.000 1.275 132 F CB -0.177 38.564 39.000 -0.431 0.000 1.008 132 F HN 0.015 nan 8.300 nan 0.000 0.480 133 K N 0.221 120.350 120.400 -0.452 0.000 2.057 133 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 133 K C 2.162 178.581 176.600 -0.301 0.000 1.050 133 K CA 1.598 57.487 56.287 -0.662 0.000 0.935 133 K CB -0.498 31.469 32.500 -0.889 0.000 0.715 133 K HN 0.324 nan 8.250 nan 0.000 0.439 134 L N 1.159 122.205 121.223 -0.295 0.000 1.970 134 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 134 L C 2.895 179.653 176.870 -0.187 0.000 1.071 134 L CA 2.061 56.750 54.840 -0.252 0.000 0.751 134 L CB -1.111 40.719 42.059 -0.381 0.000 0.889 134 L HN 0.423 nan 8.230 nan 0.000 0.432 135 T N -4.589 109.830 114.554 -0.225 0.000 2.867 135 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 135 T C 1.969 176.553 174.700 -0.194 0.000 1.057 135 T CA 1.421 63.406 62.100 -0.191 0.000 1.136 135 T CB -0.260 68.493 68.868 -0.192 0.000 0.874 135 T HN 0.171 nan 8.240 nan 0.000 0.466 136 S N 1.788 117.318 115.700 -0.283 0.000 2.355 136 S HA 0.167 4.637 4.470 -0.000 0.000 0.222 136 S C 2.686 177.297 174.600 0.019 0.000 1.031 136 S CA 0.893 58.983 58.200 -0.184 0.000 0.993 136 S CB -0.945 62.103 63.200 -0.253 0.000 0.859 136 S HN 0.766 nan 8.310 nan 0.000 0.453 137 A N 1.283 124.169 122.820 0.111 0.000 1.958 137 A HA -0.139 4.180 4.320 -0.000 0.000 0.221 137 A C 2.301 179.913 177.584 0.046 0.000 1.178 137 A CA 1.817 53.936 52.037 0.137 0.000 0.642 137 A CB -1.099 18.005 19.000 0.173 0.000 0.816 137 A HN 0.347 nan 8.150 nan 0.000 0.453 138 V N -0.046 119.869 119.914 0.002 0.000 2.255 138 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 138 V C 2.561 178.648 176.094 -0.012 0.000 1.051 138 V CA 2.161 64.453 62.300 -0.013 0.000 1.018 138 V CB -0.717 31.084 31.823 -0.036 0.000 0.641 138 V HN 0.613 nan 8.190 nan 0.000 0.445 139 L N -0.920 120.291 121.223 -0.020 0.000 2.141 139 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 139 L C 2.369 179.234 176.870 -0.008 0.000 1.094 139 L CA 1.185 56.014 54.840 -0.019 0.000 0.763 139 L CB -0.530 41.511 42.059 -0.030 0.000 0.908 139 L HN 0.311 nan 8.230 nan 0.000 0.437 140 L N -0.218 121.010 121.223 0.009 0.000 2.027 140 L HA -0.200 4.139 4.340 -0.000 0.000 0.206 140 L C 2.542 179.409 176.870 -0.005 0.000 1.074 140 L CA 1.388 56.230 54.840 0.003 0.000 0.745 140 L CB -0.522 41.545 42.059 0.013 0.000 0.898 140 L HN 0.205 nan 8.230 nan 0.000 0.433 141 K N -0.209 120.194 120.400 0.005 0.000 2.360 141 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 141 K C 2.131 178.729 176.600 -0.003 0.000 1.046 141 K CA 0.854 57.143 56.287 0.004 0.000 0.945 141 K CB -0.097 32.410 32.500 0.012 0.000 0.750 141 K HN 0.223 nan 8.250 nan 0.000 0.464 142 R N -0.490 120.006 120.500 -0.007 0.000 2.275 142 R HA -0.049 4.291 4.340 -0.000 0.000 0.199 142 R C 0.965 177.258 176.300 -0.012 0.000 0.989 142 R CA 0.782 56.876 56.100 -0.010 0.000 1.016 142 R CB 0.318 30.611 30.300 -0.013 0.000 0.918 142 R HN 0.413 nan 8.270 nan 0.000 0.473 143 G N 0.701 109.492 108.800 -0.015 0.000 2.176 143 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 143 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 143 G C -0.155 174.731 174.900 -0.024 0.000 0.986 143 G CA 0.078 45.167 45.100 -0.020 0.000 0.643 143 G HN 0.408 nan 8.290 nan 0.000 0.522 144 D N 0.372 120.758 120.400 -0.022 0.000 2.488 144 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 144 D C 0.716 176.994 176.300 -0.036 0.000 1.138 144 D CA 0.245 54.230 54.000 -0.025 0.000 0.873 144 D CB 0.224 41.010 40.800 -0.023 0.000 1.183 144 D HN 0.246 nan 8.370 nan 0.000 0.458 145 N N 1.783 120.459 118.700 -0.039 0.000 2.200 145 N HA 0.095 4.835 4.740 -0.000 0.000 0.224 145 N C 0.487 175.962 175.510 -0.057 0.000 1.179 145 N CA -0.327 52.690 53.050 -0.054 0.000 0.877 145 N CB 0.887 39.346 38.487 -0.047 0.000 1.072 145 N HN 0.412 nan 8.380 nan 0.000 0.519 146 G N 0.606 109.379 108.800 -0.044 0.000 2.667 146 G HA2 0.152 4.112 3.960 -0.000 0.000 0.250 146 G HA3 0.152 4.112 3.960 -0.000 0.000 0.250 146 G C 0.569 175.451 174.900 -0.031 0.000 1.212 146 G CA -0.203 44.876 45.100 -0.035 0.000 0.874 146 G HN 0.212 nan 8.290 nan 0.000 0.561 150 D N 1.669 122.001 120.400 -0.112 0.000 2.178 150 D HA -0.022 4.617 4.640 -0.000 0.000 0.202 150 D C 2.344 178.574 176.300 -0.116 0.000 0.974 150 D CA 0.611 54.545 54.000 -0.110 0.000 0.841 150 D CB -0.363 40.433 40.800 -0.006 0.000 0.953 150 D HN 0.432 nan 8.370 nan 0.000 0.478 151 L N 0.417 121.591 121.223 -0.082 0.000 2.156 151 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 151 L C 2.815 179.710 176.870 0.041 0.000 1.095 151 L CA 0.891 55.705 54.840 -0.044 0.000 0.770 151 L CB -0.396 41.593 42.059 -0.117 0.000 0.914 151 L HN 0.039 nan 8.230 nan 0.000 0.439 152 A N -0.801 122.019 122.820 -0.001 0.000 1.930 152 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 152 A C 2.480 179.939 177.584 -0.209 0.000 1.175 152 A CA 1.731 53.637 52.037 -0.218 0.000 0.627 152 A CB -1.118 17.418 19.000 -0.774 0.000 0.815 152 A HN 0.560 nan 8.150 nan 0.000 0.443 153 C N -0.549 118.612 119.300 -0.233 0.000 2.476 153 C HA 0.022 4.482 4.460 -0.000 0.000 0.278 153 C C 2.548 177.452 174.990 -0.144 0.000 1.274 153 C CA 1.012 59.905 59.018 -0.210 0.000 1.713 153 C CB -1.329 26.256 27.740 -0.259 0.000 2.039 153 C HN 0.584 nan 8.230 nan 0.000 0.484 154 I N 1.651 122.151 120.570 -0.117 0.000 2.226 154 I HA -0.140 4.029 4.170 -0.000 0.000 0.245 154 I C 2.852 178.935 176.117 -0.057 0.000 1.100 154 I CA 1.634 62.885 61.300 -0.081 0.000 1.374 154 I CB -0.497 37.461 38.000 -0.070 0.000 1.057 154 I HN 0.425 nan 8.210 nan 0.000 0.413 155 A N 0.447 123.239 122.820 -0.047 0.000 1.969 155 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 155 A C 2.424 179.985 177.584 -0.039 0.000 1.169 155 A CA 1.755 53.774 52.037 -0.030 0.000 0.635 155 A CB -0.572 18.434 19.000 0.010 0.000 0.810 155 A HN 0.434 nan 8.150 nan 0.000 0.445 156 A N -1.787 120.997 122.820 -0.061 0.000 2.044 156 A HA 0.234 4.553 4.320 -0.000 0.000 0.213 156 A C 0.837 178.385 177.584 -0.060 0.000 1.169 156 A CA 0.796 52.795 52.037 -0.064 0.000 0.724 156 A CB -0.168 18.779 19.000 -0.088 0.000 0.840 156 A HN 0.448 nan 8.150 nan 0.000 0.463 157 E N 0.435 120.595 120.200 -0.067 0.000 2.297 157 E HA -0.163 4.186 4.350 -0.000 0.000 0.228 157 E C -1.194 175.364 176.600 -0.069 0.000 1.213 157 E CA 1.066 57.433 56.400 -0.055 0.000 0.712 157 E CB -1.185 28.509 29.700 -0.010 0.000 1.202 157 E HN 0.697 nan 8.360 nan 0.000 0.376 158 D N -0.431 119.904 120.400 -0.108 0.000 2.615 158 D HA 0.244 4.884 4.640 -0.000 0.000 0.267 158 D C -0.620 175.562 176.300 -0.197 0.000 1.236 158 D CA -0.778 53.147 54.000 -0.126 0.000 0.839 158 D CB 1.004 41.744 40.800 -0.101 0.000 1.380 158 D HN 0.009 nan 8.370 nan 0.000 0.433 159 L N 1.839 122.915 121.223 -0.245 0.000 2.418 159 L HA 0.366 4.705 4.340 -0.000 0.000 0.274 159 L C -0.514 176.196 176.870 -0.267 0.000 1.135 159 L CA 0.054 54.669 54.840 -0.375 0.000 0.870 159 L CB 0.283 42.063 42.059 -0.465 0.000 1.154 159 L HN 0.259 nan 8.230 nan 0.000 0.462 160 V N 4.054 123.811 119.914 -0.262 0.000 3.001 160 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 160 V C -0.893 175.128 176.094 -0.120 0.000 1.099 160 V CA -1.033 61.167 62.300 -0.166 0.000 0.989 160 V CB 1.948 33.684 31.823 -0.145 0.000 1.040 160 V HN 0.780 nan 8.190 nan 0.000 0.434 161 L N 3.797 124.988 121.223 -0.053 0.000 2.276 161 L HA 0.546 4.886 4.340 -0.000 0.000 0.286 161 L C -1.433 175.473 176.870 0.060 0.000 1.024 161 L CA -0.593 54.245 54.840 -0.003 0.000 0.826 161 L CB 1.062 43.116 42.059 -0.008 0.000 1.211 161 L HN 0.965 nan 8.230 nan 0.000 0.422 162 Y N 4.747 125.005 120.300 -0.069 0.000 2.387 162 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 162 Y C -0.564 175.345 175.900 0.015 0.000 1.067 162 Y CA -0.572 57.496 58.100 -0.054 0.000 1.114 162 Y CB 1.444 39.851 38.460 -0.087 0.000 1.208 162 Y HN 0.573 nan 8.280 nan 0.000 0.458 163 Q N 4.846 124.284 119.800 -0.604 0.000 2.339 163 Q HA 0.417 4.756 4.340 -0.000 0.000 0.268 163 Q C -0.832 174.673 176.000 -0.826 0.000 1.027 163 Q CA -0.770 54.736 55.803 -0.495 0.000 0.759 163 Q CB 1.169 29.799 28.738 -0.180 0.000 1.244 163 Q HN 0.912 nan 8.270 nan 0.000 0.464 164 S N 3.066 118.350 115.700 -0.694 0.000 2.587 164 S HA 0.419 4.889 4.470 -0.000 0.000 0.260 164 S C -0.011 174.609 174.600 0.034 0.000 1.353 164 S CA -0.397 57.586 58.200 -0.362 0.000 0.995 164 S CB 0.273 63.406 63.200 -0.111 0.000 0.912 164 S HN 0.500 nan 8.310 nan 0.000 0.568 165 F N -1.485 118.540 119.950 0.124 0.000 2.764 165 F HA 0.650 5.177 4.527 -0.000 0.000 0.347 165 F C -0.534 175.316 175.800 0.083 0.000 1.151 165 F CA -1.502 56.593 58.000 0.159 0.000 1.021 165 F CB 0.496 39.721 39.000 0.375 0.000 1.438 165 F HN 0.468 nan 8.300 nan 0.000 0.516 166 D N 0.833 121.342 120.400 0.183 0.000 2.339 166 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 166 D C 0.619 176.872 176.300 -0.078 0.000 1.183 166 D CA 0.053 54.026 54.000 -0.046 0.000 0.859 166 D CB 1.186 41.955 40.800 -0.051 0.000 1.067 166 D HN 0.621 nan 8.370 nan 0.000 0.484 167 R N 2.160 122.471 120.500 -0.315 0.000 2.093 167 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 167 R C 2.120 178.325 176.300 -0.157 0.000 1.101 167 R CA 0.993 56.956 56.100 -0.228 0.000 0.979 167 R CB 0.134 30.253 30.300 -0.302 0.000 0.877 167 R HN 0.521 nan 8.270 nan 0.000 0.441 168 Q N 0.511 120.213 119.800 -0.164 0.000 2.170 168 Q HA -0.186 4.153 4.340 -0.000 0.000 0.203 168 Q C 1.944 177.811 176.000 -0.220 0.000 0.976 168 Q CA 1.382 57.094 55.803 -0.151 0.000 0.858 168 Q CB -0.044 28.624 28.738 -0.117 0.000 0.907 168 Q HN 0.237 nan 8.270 nan 0.000 0.433 169 K N 0.583 120.800 120.400 -0.304 0.000 2.001 169 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 169 K C 1.933 178.006 176.600 -0.879 0.000 1.048 169 K CA 1.363 57.327 56.287 -0.539 0.000 0.932 169 K CB 0.071 32.222 32.500 -0.582 0.000 0.715 169 K HN 0.027 nan 8.250 nan 0.000 0.437 170 V N 1.391 120.833 119.914 -0.788 0.000 2.515 170 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 170 V C 2.453 178.328 176.094 -0.365 0.000 1.058 170 V CA 1.783 63.609 62.300 -0.790 0.000 1.064 170 V CB -0.673 30.633 31.823 -0.862 0.000 0.675 170 V HN 0.484 nan 8.190 nan 0.000 0.461 171 A N 0.219 122.892 122.820 -0.244 0.000 1.933 171 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 171 A C 2.433 179.976 177.584 -0.068 0.000 1.175 171 A CA 1.950 53.917 52.037 -0.116 0.000 0.628 171 A CB -0.655 18.292 19.000 -0.089 0.000 0.814 171 A HN 0.549 nan 8.150 nan 0.000 0.444 172 A N -1.023 121.734 122.820 -0.105 0.000 1.873 172 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 172 A C 1.952 179.606 177.584 0.116 0.000 1.186 172 A CA 1.457 53.483 52.037 -0.018 0.000 0.616 172 A CB -0.873 18.097 19.000 -0.050 0.000 0.823 172 A HN 0.689 nan 8.150 nan 0.000 0.442 173 W N 0.209 121.462 121.300 -0.077 0.000 2.317 173 W HA -0.157 4.503 4.660 -0.000 0.000 0.318 173 W C 2.022 178.512 176.519 -0.048 0.000 1.227 173 W CA 1.069 58.371 57.345 -0.071 0.000 1.269 173 W CB -1.442 27.945 29.460 -0.122 0.000 1.155 173 W HN 0.270 nan 8.180 nan 0.000 0.484 174 L N 0.057 121.392 121.223 0.187 0.000 2.450 174 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 174 L C 1.873 178.792 176.870 0.081 0.000 1.149 174 L CA 1.228 56.136 54.840 0.113 0.000 0.816 174 L CB -0.590 41.511 42.059 0.070 0.000 0.932 174 L HN -0.119 nan 8.230 nan 0.000 0.449 175 E N -0.012 120.234 120.200 0.077 0.000 2.501 175 E HA -0.019 4.331 4.350 -0.000 0.000 0.201 175 E C 0.972 177.606 176.600 0.057 0.000 1.016 175 E CA 0.278 56.709 56.400 0.053 0.000 0.920 175 E CB 0.339 30.059 29.700 0.034 0.000 1.023 175 E HN 0.462 nan 8.360 nan 0.000 0.474 176 E N -0.694 119.552 120.200 0.077 0.000 2.633 176 E HA 0.211 4.561 4.350 -0.000 0.000 0.222 176 E C -0.227 176.400 176.600 0.044 0.000 0.899 176 E CA -0.023 56.415 56.400 0.062 0.000 1.292 176 E CB 1.113 30.863 29.700 0.084 0.000 1.257 176 E HN 0.051 nan 8.360 nan 0.000 0.626 177 E N 1.763 121.992 120.200 0.049 0.000 2.393 177 E HA 0.210 4.560 4.350 -0.000 0.000 0.273 177 E C -1.052 175.571 176.600 0.039 0.000 0.918 177 E CA -0.879 55.535 56.400 0.024 0.000 0.773 177 E CB 1.478 31.168 29.700 -0.015 0.000 1.275 177 E HN 0.059 nan 8.360 nan 0.000 0.451 178 N N 1.660 120.377 118.700 0.028 0.000 2.454 178 N HA -0.047 4.693 4.740 -0.000 0.000 0.254 178 N C 1.006 176.555 175.510 0.065 0.000 1.228 178 N CA -0.145 52.929 53.050 0.041 0.000 0.900 178 N CB 1.329 39.832 38.487 0.027 0.000 1.089 178 N HN 0.432 nan 8.380 nan 0.000 0.449 179 L N 2.284 123.559 121.223 0.086 0.000 2.034 179 L HA -0.299 4.041 4.340 -0.000 0.000 0.217 179 L C 2.375 179.329 176.870 0.141 0.000 1.077 179 L CA 2.466 57.383 54.840 0.129 0.000 0.769 179 L CB -1.038 41.104 42.059 0.139 0.000 0.890 179 L HN 0.789 nan 8.230 nan 0.000 0.435 180 A N -1.851 121.032 122.820 0.106 0.000 1.892 180 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 180 A C 2.276 179.906 177.584 0.077 0.000 1.188 180 A CA 2.617 54.710 52.037 0.094 0.000 0.631 180 A CB -1.342 17.688 19.000 0.049 0.000 0.822 180 A HN 0.547 nan 8.150 nan 0.000 0.447 181 T N -0.160 114.420 114.554 0.045 0.000 2.635 181 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 181 T C 1.895 176.606 174.700 0.019 0.000 1.040 181 T CA 1.867 63.969 62.100 0.003 0.000 1.156 181 T CB -0.627 68.221 68.868 -0.034 0.000 0.863 181 T HN 0.181 nan 8.240 nan 0.000 0.430 182 V N 1.590 121.553 119.914 0.081 0.000 2.332 182 V HA -0.123 3.996 4.120 -0.000 0.000 0.248 182 V C 2.496 178.835 176.094 0.408 0.000 1.055 182 V CA 1.450 63.872 62.300 0.203 0.000 1.038 182 V CB -0.787 31.199 31.823 0.272 0.000 0.651 182 V HN 0.445 nan 8.190 nan 0.000 0.450 183 L N -0.425 120.979 121.223 0.301 0.000 2.191 183 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 183 L C 2.445 179.392 176.870 0.129 0.000 1.103 183 L CA 1.452 56.428 54.840 0.228 0.000 0.769 183 L CB -0.482 41.670 42.059 0.155 0.000 0.908 183 L HN 0.404 nan 8.230 nan 0.000 0.438 184 E N -0.629 119.637 120.200 0.109 0.000 2.299 184 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 184 E C 0.796 177.424 176.600 0.047 0.000 0.998 184 E CA -0.068 56.362 56.400 0.049 0.000 0.851 184 E CB 0.351 30.063 29.700 0.021 0.000 0.795 184 E HN 0.385 nan 8.360 nan 0.000 0.492 185 R N 1.072 121.631 120.500 0.098 0.000 2.738 185 R HA 0.077 4.417 4.340 -0.000 0.000 0.275 185 R C 0.064 176.515 176.300 0.251 0.000 1.121 185 R CA -0.131 56.017 56.100 0.081 0.000 1.207 185 R CB 0.299 30.506 30.300 -0.154 0.000 1.141 185 R HN -0.027 nan 8.270 nan 0.000 0.571 186 D N -0.197 120.352 120.400 0.248 0.000 2.274 186 D HA 0.036 4.676 4.640 -0.000 0.000 0.239 186 D C -0.004 176.609 176.300 0.522 0.000 1.104 186 D CA -0.255 53.887 54.000 0.237 0.000 0.840 186 D CB 0.637 41.502 40.800 0.108 0.000 1.100 186 D HN 0.398 nan 8.370 nan 0.000 0.477 187 W N 2.218 123.523 121.300 0.009 0.000 2.863 187 W HA 0.207 4.867 4.660 -0.000 0.000 0.258 187 W C 1.763 178.293 176.519 0.017 0.000 1.298 187 W CA 0.318 57.679 57.345 0.026 0.000 1.451 187 W CB -0.195 29.202 29.460 -0.105 0.000 1.107 187 W HN 0.722 nan 8.180 nan 0.000 0.641 188 G N 0.075 108.943 108.800 0.114 0.000 2.132 188 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.234 188 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.234 188 G C -0.077 174.911 174.900 0.147 0.000 0.989 188 G CA 0.014 45.177 45.100 0.105 0.000 0.676 188 G HN 0.228 nan 8.290 nan 0.000 0.522 189 F N 0.026 120.077 119.950 0.169 0.000 2.461 189 F HA 0.929 5.456 4.527 -0.000 0.000 0.332 189 F C 0.144 175.934 175.800 -0.016 0.000 1.073 189 F CA -1.692 56.378 58.000 0.116 0.000 1.017 189 F CB 1.647 40.823 39.000 0.292 0.000 1.301 189 F HN 0.374 nan 8.300 nan 0.000 0.492 190 S N 0.564 116.432 115.700 0.280 0.000 2.536 190 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 190 S C -1.524 173.179 174.600 0.170 0.000 1.134 190 S CA -0.668 57.616 58.200 0.139 0.000 0.897 190 S CB 0.913 64.117 63.200 0.007 0.000 1.094 190 S HN 0.674 nan 8.310 nan 0.000 0.473 191 I N 3.704 124.342 120.570 0.113 0.000 2.529 191 I HA 0.389 4.559 4.170 -0.000 0.000 0.284 191 I C -0.650 175.468 176.117 0.001 0.000 1.088 191 I CA -0.382 60.945 61.300 0.044 0.000 1.062 191 I CB 2.051 40.016 38.000 -0.059 0.000 1.218 191 I HN 0.646 nan 8.210 nan 0.000 0.442 192 S N 4.298 119.992 115.700 -0.010 0.000 2.548 192 S HA 0.493 4.963 4.470 -0.000 0.000 0.286 192 S C -0.884 173.690 174.600 -0.044 0.000 1.098 192 S CA -0.883 57.302 58.200 -0.025 0.000 0.930 192 S CB 2.288 65.477 63.200 -0.018 0.000 1.070 192 S HN 0.633 nan 8.310 nan 0.000 0.480 193 Q N 1.228 120.998 119.800 -0.049 0.000 2.314 193 Q HA 0.467 4.806 4.340 -0.000 0.000 0.258 193 Q C -1.283 174.682 176.000 -0.059 0.000 0.954 193 Q CA -0.450 55.314 55.803 -0.065 0.000 0.890 193 Q CB 0.821 29.525 28.738 -0.056 0.000 1.210 193 Q HN 0.663 nan 8.270 nan 0.000 0.410 194 V N 4.968 124.834 119.914 -0.081 0.000 2.384 194 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 194 V C -0.581 175.475 176.094 -0.065 0.000 1.020 194 V CA -0.621 61.640 62.300 -0.065 0.000 0.850 194 V CB 1.528 33.304 31.823 -0.078 0.000 0.987 194 V HN 0.702 nan 8.190 nan 0.000 0.436 195 K N 5.821 126.202 120.400 -0.032 0.000 2.334 195 K HA 0.438 4.757 4.320 -0.000 0.000 0.265 195 K C -2.728 173.876 176.600 0.007 0.000 1.039 195 K CA -1.652 54.623 56.287 -0.019 0.000 0.920 195 K CB 1.637 34.130 32.500 -0.011 0.000 1.160 195 K HN 0.393 nan 8.250 nan 0.000 0.451 196 P HA -0.015 nan 4.420 nan 0.000 0.271 196 P C 0.154 177.486 177.300 0.054 0.000 1.220 196 P CA -0.080 63.056 63.100 0.060 0.000 0.768 196 P CB 0.614 32.371 31.700 0.095 0.000 0.848 197 T N 1.305 115.893 114.554 0.057 0.000 3.260 197 T HA 0.422 4.771 4.350 -0.000 0.000 0.254 197 T C 0.054 174.790 174.700 0.061 0.000 0.951 197 T CA -0.299 61.830 62.100 0.048 0.000 0.918 197 T CB -0.621 68.269 68.868 0.037 0.000 1.098 197 T HN 0.254 nan 8.240 nan 0.000 0.563 198 L N 0.399 121.670 121.223 0.080 0.000 2.445 198 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 198 L C -1.224 175.704 176.870 0.097 0.000 0.974 198 L CA -0.761 54.139 54.840 0.100 0.000 0.822 198 L CB 2.719 44.864 42.059 0.144 0.000 1.339 198 L HN 0.164 nan 8.230 nan 0.000 0.409 199 E N 2.602 122.852 120.200 0.084 0.000 2.266 199 E HA 0.531 4.881 4.350 -0.000 0.000 0.277 199 E C -1.246 175.377 176.600 0.040 0.000 1.018 199 E CA -0.435 56.000 56.400 0.057 0.000 0.840 199 E CB 1.789 31.514 29.700 0.042 0.000 1.082 199 E HN 0.476 nan 8.360 nan 0.000 0.395 200 C N 1.448 120.740 119.300 -0.013 0.000 3.312 200 C HA 0.207 4.667 4.460 -0.000 0.000 0.332 200 C C -1.374 173.552 174.990 -0.106 0.000 1.340 200 C CA -1.071 57.864 59.018 -0.138 0.000 1.265 200 C CB 1.941 29.492 27.740 -0.315 0.000 1.563 200 C HN 0.695 nan 8.230 nan 0.000 0.471 201 D N 1.337 121.631 120.400 -0.177 0.000 2.249 201 D HA 0.451 5.091 4.640 -0.000 0.000 0.246 201 D C -0.921 175.356 176.300 -0.039 0.000 1.114 201 D CA 0.131 54.067 54.000 -0.107 0.000 0.854 201 D CB 1.237 41.948 40.800 -0.149 0.000 1.132 201 D HN 0.374 nan 8.370 nan 0.000 0.461 202 F N 3.540 123.417 119.950 -0.122 0.000 2.444 202 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 202 F C -1.424 174.347 175.800 -0.048 0.000 1.121 202 F CA -0.946 57.022 58.000 -0.053 0.000 0.997 202 F CB 0.570 39.641 39.000 0.118 0.000 1.130 202 F HN 0.147 nan 8.300 nan 0.000 0.454 203 L N 6.575 127.564 121.223 -0.390 0.000 2.362 203 L HA 0.730 5.070 4.340 -0.000 0.000 0.271 203 L C -1.111 175.591 176.870 -0.281 0.000 1.002 203 L CA -1.276 53.360 54.840 -0.339 0.000 0.818 203 L CB 2.103 44.069 42.059 -0.156 0.000 1.298 203 L HN 0.304 nan 8.230 nan 0.000 0.420 204 V N 0.958 120.785 119.914 -0.145 0.000 2.540 204 V HA 0.740 4.859 4.120 -0.000 0.000 0.302 204 V C 0.193 176.312 176.094 0.041 0.000 1.035 204 V CA -0.467 61.800 62.300 -0.056 0.000 0.873 204 V CB 1.782 33.557 31.823 -0.080 0.000 0.992 204 V HN 0.886 nan 8.190 nan 0.000 0.428 205 G N 2.842 111.536 108.800 -0.176 0.000 2.590 205 G HA2 0.510 4.470 3.960 -0.000 0.000 0.310 205 G HA3 0.510 4.470 3.960 -0.000 0.000 0.310 205 G C -1.896 172.884 174.900 -0.199 0.000 1.347 205 G CA -0.526 44.313 45.100 -0.435 0.000 0.963 205 G HN 0.637 nan 8.290 nan 0.000 0.494 206 W N 3.315 124.447 121.300 -0.280 0.000 2.390 206 W HA 0.482 5.141 4.660 -0.000 0.000 0.312 206 W C 1.223 177.645 176.519 -0.161 0.000 1.123 206 W CA -0.857 56.382 57.345 -0.176 0.000 1.202 206 W CB 1.748 31.128 29.460 -0.133 0.000 1.251 206 W HN 0.557 nan 8.180 nan 0.000 0.511 207 T N 1.262 115.562 114.554 -0.423 0.000 3.129 207 T HA 0.075 4.425 4.350 -0.000 0.000 0.251 207 T C 0.981 175.198 174.700 -0.804 0.000 1.117 207 T CA 0.325 62.126 62.100 -0.498 0.000 1.034 207 T CB -0.301 68.396 68.868 -0.286 0.000 0.968 207 T HN 0.660 nan 8.240 nan 0.000 0.526 208 K N 0.271 119.591 120.400 -1.801 0.000 3.363 208 K HA -0.227 4.093 4.320 -0.000 0.000 0.313 208 K C 0.144 176.340 176.600 -0.674 0.000 1.259 208 K CA 1.341 56.513 56.287 -1.859 0.000 0.942 208 K CB -1.206 30.589 32.500 -1.176 0.000 1.229 208 K HN 0.818 nan 8.250 nan 0.000 0.440 209 E N 1.040 120.988 120.200 -0.419 0.000 2.231 209 E HA 0.272 4.621 4.350 -0.000 0.000 0.277 209 E C -0.409 176.189 176.600 -0.003 0.000 0.999 209 E CA -0.701 55.605 56.400 -0.156 0.000 0.827 209 E CB 1.155 30.774 29.700 -0.134 0.000 1.101 209 E HN 0.029 nan 8.360 nan 0.000 0.393 210 V N 3.815 123.741 119.914 0.019 0.000 2.529 210 V HA 0.142 4.262 4.120 -0.000 0.000 0.292 210 V C 0.944 177.068 176.094 0.050 0.000 1.028 210 V CA 0.260 62.596 62.300 0.060 0.000 1.074 210 V CB 0.163 32.010 31.823 0.040 0.000 0.958 210 V HN 0.857 nan 8.190 nan 0.000 0.481 211 A N 5.501 128.365 122.820 0.073 0.000 2.339 211 A HA 0.343 4.663 4.320 -0.000 0.000 0.272 211 A C 0.419 178.028 177.584 0.042 0.000 1.182 211 A CA -0.192 51.879 52.037 0.057 0.000 0.819 211 A CB 0.050 19.090 19.000 0.066 0.000 1.115 211 A HN 0.660 nan 8.150 nan 0.000 0.512 212 V N 1.040 120.980 119.914 0.043 0.000 2.655 212 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 212 V C 1.246 177.368 176.094 0.047 0.000 1.044 212 V CA 0.547 62.875 62.300 0.046 0.000 1.095 212 V CB 0.762 32.620 31.823 0.059 0.000 0.952 212 V HN 1.197 nan 8.190 nan 0.000 0.485 213 S N 3.802 119.531 115.700 0.049 0.000 2.546 213 S HA 0.185 4.655 4.470 -0.000 0.000 0.265 213 S C 1.614 176.247 174.600 0.056 0.000 1.190 213 S CA 0.173 58.403 58.200 0.048 0.000 1.014 213 S CB 0.750 63.978 63.200 0.047 0.000 1.087 213 S HN 0.966 nan 8.310 nan 0.000 0.525 214 S N 0.662 116.396 115.700 0.057 0.000 2.343 214 S HA -0.144 4.326 4.470 -0.000 0.000 0.212 214 S C 1.306 175.944 174.600 0.063 0.000 1.033 214 S CA 0.901 59.133 58.200 0.053 0.000 1.004 214 S CB -1.605 61.625 63.200 0.050 0.000 0.977 214 S HN 0.895 nan 8.310 nan 0.000 0.427 218 Q N 0.400 120.159 119.800 -0.068 0.000 2.002 218 Q HA -0.317 4.022 4.340 -0.000 0.000 0.204 218 Q C 2.066 177.963 176.000 -0.173 0.000 0.988 218 Q CA 2.539 58.275 55.803 -0.113 0.000 0.843 218 Q CB -0.143 28.509 28.738 -0.144 0.000 0.908 218 Q HN 0.602 nan 8.270 nan 0.000 0.420 219 Q N 0.806 120.433 119.800 -0.288 0.000 2.181 219 Q HA -0.151 4.188 4.340 -0.000 0.000 0.205 219 Q C 1.637 177.524 176.000 -0.188 0.000 0.980 219 Q CA 1.482 57.121 55.803 -0.273 0.000 0.862 219 Q CB -0.147 28.391 28.738 -0.333 0.000 0.905 219 Q HN 0.450 nan 8.270 nan 0.000 0.429 220 I N 0.379 120.837 120.570 -0.187 0.000 2.286 220 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 220 I C 2.078 178.024 176.117 -0.284 0.000 1.104 220 I CA 1.539 62.675 61.300 -0.273 0.000 1.397 220 I CB -0.382 37.393 38.000 -0.376 0.000 1.072 220 I HN 0.266 nan 8.210 nan 0.000 0.417 221 K N 0.825 121.135 120.400 -0.150 0.000 2.439 221 K HA -0.106 4.213 4.320 -0.000 0.000 0.197 221 K C 1.597 178.149 176.600 -0.080 0.000 1.041 221 K CA 0.868 57.113 56.287 -0.071 0.000 0.970 221 K CB -0.196 32.333 32.500 0.049 0.000 0.773 221 K HN 0.411 nan 8.250 nan 0.000 0.479 222 Q N 0.486 120.225 119.800 -0.102 0.000 2.432 222 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 222 Q C 0.854 176.797 176.000 -0.094 0.000 0.945 222 Q CA 0.385 56.138 55.803 -0.083 0.000 0.924 222 Q CB 0.138 28.825 28.738 -0.085 0.000 1.016 222 Q HN 0.414 nan 8.270 nan 0.000 0.503 223 N N 0.393 119.007 118.700 -0.143 0.000 2.412 223 N HA 0.089 4.829 4.740 -0.000 0.000 0.184 223 N C 0.279 175.685 175.510 -0.174 0.000 1.101 223 N CA 0.257 53.212 53.050 -0.159 0.000 0.881 223 N CB 0.525 38.886 38.487 -0.211 0.000 0.969 223 N HN 0.233 nan 8.380 nan 0.000 0.459 224 I N 2.656 123.135 120.570 -0.152 0.000 2.648 224 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 224 I C 0.297 176.423 176.117 0.015 0.000 1.153 224 I CA 0.114 61.367 61.300 -0.079 0.000 1.426 224 I CB 0.251 38.267 38.000 0.026 0.000 1.381 224 I HN 0.133 nan 8.210 nan 0.000 0.571 225 N N 5.000 123.758 118.700 0.095 0.000 2.484 225 N HA 0.104 4.844 4.740 -0.000 0.000 0.269 225 N C -0.073 175.518 175.510 0.134 0.000 1.237 225 N CA -0.741 52.361 53.050 0.086 0.000 0.838 225 N CB 1.289 39.806 38.487 0.050 0.000 1.593 225 N HN 0.351 nan 8.380 nan 0.000 0.485 226 Q N 0.672 120.524 119.800 0.087 0.000 2.290 226 Q HA -0.137 4.202 4.340 -0.000 0.000 0.211 226 Q C 0.893 176.939 176.000 0.077 0.000 0.991 226 Q CA 1.525 57.372 55.803 0.074 0.000 0.893 226 Q CB -0.382 28.383 28.738 0.045 0.000 0.913 226 Q HN 0.598 nan 8.270 nan 0.000 0.428 227 N N -0.450 118.305 118.700 0.092 0.000 2.188 227 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 227 N C 1.621 177.202 175.510 0.119 0.000 1.018 227 N CA 0.796 53.898 53.050 0.087 0.000 0.858 227 N CB -0.346 38.192 38.487 0.084 0.000 0.989 227 N HN 0.208 nan 8.380 nan 0.000 0.426 228 F N 2.297 122.257 119.950 0.018 0.000 2.060 228 F HA -0.031 4.495 4.527 -0.000 0.000 0.295 228 F C 2.248 178.070 175.800 0.036 0.000 1.120 228 F CA 0.987 59.003 58.000 0.026 0.000 1.205 228 F CB -0.627 38.385 39.000 0.021 0.000 0.986 228 F HN -0.129 nan 8.300 nan 0.000 0.470 229 L N -0.394 120.835 121.223 0.010 0.000 2.013 229 L HA -0.297 4.042 4.340 -0.000 0.000 0.212 229 L C 2.348 179.148 176.870 -0.116 0.000 1.073 229 L CA 2.027 56.818 54.840 -0.082 0.000 0.753 229 L CB -1.447 40.639 42.059 0.046 0.000 0.890 229 L HN 0.179 nan 8.230 nan 0.000 0.432 230 T N -1.158 113.363 114.554 -0.055 0.000 2.777 230 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 230 T C 2.152 176.810 174.700 -0.070 0.000 1.040 230 T CA 1.643 63.716 62.100 -0.044 0.000 1.141 230 T CB -0.071 68.791 68.868 -0.011 0.000 0.868 230 T HN 0.282 nan 8.240 nan 0.000 0.444 231 S N 0.949 116.592 115.700 -0.094 0.000 2.387 231 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 231 S C 2.353 176.868 174.600 -0.143 0.000 1.026 231 S CA 0.962 59.107 58.200 -0.090 0.000 0.972 231 S CB -0.399 62.769 63.200 -0.053 0.000 0.814 231 S HN 0.484 nan 8.310 nan 0.000 0.477 232 S N 1.550 117.072 115.700 -0.295 0.000 2.368 232 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 232 S C 1.904 176.422 174.600 -0.137 0.000 1.030 232 S CA 1.571 59.592 58.200 -0.299 0.000 0.999 232 S CB -0.282 62.571 63.200 -0.577 0.000 0.844 232 S HN 0.481 nan 8.310 nan 0.000 0.459 233 K N 0.483 120.811 120.400 -0.119 0.000 2.063 233 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 233 K C 2.027 178.609 176.600 -0.031 0.000 1.048 233 K CA 1.799 58.053 56.287 -0.056 0.000 0.928 233 K CB -0.153 32.319 32.500 -0.047 0.000 0.713 233 K HN 0.526 nan 8.250 nan 0.000 0.442 234 E N -0.670 119.509 120.200 -0.034 0.000 2.107 234 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 234 E C 1.912 178.510 176.600 -0.004 0.000 0.982 234 E CA 1.472 57.863 56.400 -0.015 0.000 0.809 234 E CB 0.032 29.723 29.700 -0.015 0.000 0.756 234 E HN 0.315 nan 8.360 nan 0.000 0.459 235 T N 1.057 115.605 114.554 -0.009 0.000 2.708 235 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 235 T C 2.161 176.881 174.700 0.034 0.000 1.037 235 T CA 1.115 63.223 62.100 0.013 0.000 1.146 235 T CB -0.246 68.627 68.868 0.009 0.000 0.865 235 T HN -0.026 nan 8.240 nan 0.000 0.435 236 V N 1.320 121.253 119.914 0.032 0.000 2.287 236 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 236 V C 2.688 178.810 176.094 0.047 0.000 1.053 236 V CA 1.368 63.701 62.300 0.056 0.000 1.027 236 V CB -0.770 31.084 31.823 0.052 0.000 0.646 236 V HN 0.314 nan 8.190 nan 0.000 0.447 237 V N 0.156 120.086 119.914 0.027 0.000 2.295 237 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 237 V C 2.521 178.631 176.094 0.027 0.000 1.049 237 V CA 2.416 64.729 62.300 0.022 0.000 1.024 237 V CB -0.747 31.082 31.823 0.010 0.000 0.648 237 V HN 0.595 nan 8.190 nan 0.000 0.447 238 S N 0.115 115.831 115.700 0.027 0.000 2.383 238 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 238 S C 1.869 176.495 174.600 0.043 0.000 1.026 238 S CA 1.363 59.580 58.200 0.028 0.000 0.981 238 S CB -0.403 62.810 63.200 0.022 0.000 0.818 238 S HN 0.426 nan 8.310 nan 0.000 0.472 239 L N 2.208 123.467 121.223 0.059 0.000 2.046 239 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 239 L C 2.206 179.133 176.870 0.094 0.000 1.077 239 L CA 1.557 56.449 54.840 0.087 0.000 0.747 239 L CB -0.820 41.310 42.059 0.118 0.000 0.896 239 L HN 0.130 nan 8.230 nan 0.000 0.432 240 V N -0.060 119.900 119.914 0.077 0.000 2.343 240 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 240 V C 2.511 178.635 176.094 0.050 0.000 1.051 240 V CA 2.058 64.395 62.300 0.062 0.000 1.036 240 V CB -0.636 31.210 31.823 0.038 0.000 0.654 240 V HN 0.527 nan 8.190 nan 0.000 0.451 241 E N 0.377 120.601 120.200 0.040 0.000 2.077 241 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 241 E C 2.344 178.966 176.600 0.037 0.000 0.989 241 E CA 1.300 57.718 56.400 0.031 0.000 0.800 241 E CB -0.375 29.338 29.700 0.022 0.000 0.746 241 E HN 0.603 nan 8.360 nan 0.000 0.452 242 A N 1.399 124.245 122.820 0.044 0.000 1.908 242 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 242 A C 2.225 179.849 177.584 0.066 0.000 1.181 242 A CA 1.158 53.222 52.037 0.046 0.000 0.627 242 A CB -0.675 18.353 19.000 0.047 0.000 0.818 242 A HN 0.129 nan 8.150 nan 0.000 0.445 243 L N -0.817 120.460 121.223 0.090 0.000 2.046 243 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 243 L C 2.638 179.554 176.870 0.077 0.000 1.077 243 L CA 1.717 56.624 54.840 0.111 0.000 0.747 243 L CB -0.571 41.572 42.059 0.140 0.000 0.896 243 L HN 0.487 nan 8.230 nan 0.000 0.432 244 E N -0.312 119.920 120.200 0.054 0.000 2.106 244 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 244 E C 2.034 178.654 176.600 0.034 0.000 0.984 244 E CA 0.866 57.288 56.400 0.037 0.000 0.806 244 E CB -0.042 29.673 29.700 0.024 0.000 0.750 244 E HN 0.550 nan 8.360 nan 0.000 0.458 245 Q N -0.345 119.475 119.800 0.033 0.000 2.444 245 Q HA 0.051 4.390 4.340 -0.000 0.000 0.206 245 Q C 0.774 176.793 176.000 0.031 0.000 0.948 245 Q CA 0.391 56.210 55.803 0.027 0.000 0.946 245 Q CB 0.568 29.318 28.738 0.020 0.000 1.027 245 Q HN 0.379 nan 8.270 nan 0.000 0.513 246 G N 1.983 110.811 108.800 0.047 0.000 2.249 246 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.273 246 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.273 246 G C -0.422 174.503 174.900 0.043 0.000 1.036 246 G CA 0.202 45.337 45.100 0.058 0.000 0.824 246 G HN 0.230 nan 8.290 nan 0.000 0.504 247 K N 0.859 121.274 120.400 0.026 0.000 2.300 247 K HA 0.405 4.725 4.320 -0.000 0.000 0.264 247 K C 1.696 178.265 176.600 -0.052 0.000 1.083 247 K CA 0.205 56.485 56.287 -0.011 0.000 0.958 247 K CB 0.943 33.434 32.500 -0.014 0.000 1.318 247 K HN 0.334 nan 8.250 nan 0.000 0.448 248 S N 2.031 117.661 115.700 -0.116 0.000 2.400 248 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 248 S C 1.414 175.780 174.600 -0.389 0.000 1.025 248 S CA 0.886 58.868 58.200 -0.362 0.000 0.993 248 S CB -0.067 62.704 63.200 -0.714 0.000 0.808 248 S HN 0.517 nan 8.310 nan 0.000 0.478 249 E N 1.688 121.740 120.200 -0.246 0.000 2.085 249 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 249 E C 1.978 178.504 176.600 -0.124 0.000 0.994 249 E CA 1.388 57.680 56.400 -0.180 0.000 0.801 249 E CB -0.300 29.334 29.700 -0.111 0.000 0.743 249 E HN 0.547 nan 8.360 nan 0.000 0.453 250 K N 0.895 121.244 120.400 -0.085 0.000 2.167 250 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 250 K C 2.062 178.649 176.600 -0.021 0.000 1.052 250 K CA 0.400 56.664 56.287 -0.039 0.000 0.956 250 K CB -0.131 32.359 32.500 -0.016 0.000 0.735 250 K HN 0.033 nan 8.250 nan 0.000 0.451 251 I N 0.227 120.781 120.570 -0.026 0.000 2.202 251 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 251 I C 1.964 178.094 176.117 0.022 0.000 1.091 251 I CA 1.141 62.461 61.300 0.034 0.000 1.368 251 I CB -0.228 37.839 38.000 0.112 0.000 1.058 251 I HN 0.084 nan 8.210 nan 0.000 0.410 252 I N 0.582 121.124 120.570 -0.047 0.000 2.163 252 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 252 I C 2.508 178.624 176.117 -0.001 0.000 1.085 252 I CA 1.602 62.890 61.300 -0.020 0.000 1.347 252 I CB -0.544 37.397 38.000 -0.098 0.000 1.044 252 I HN 0.275 nan 8.210 nan 0.000 0.408 253 E N 0.384 120.573 120.200 -0.019 0.000 2.033 253 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 253 E C 2.292 178.903 176.600 0.018 0.000 1.011 253 E CA 1.370 57.768 56.400 -0.003 0.000 0.815 253 E CB -0.122 29.572 29.700 -0.010 0.000 0.755 253 E HN 0.461 nan 8.360 nan 0.000 0.451 254 Q N 0.187 120.002 119.800 0.026 0.000 2.084 254 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 254 Q C 2.450 178.485 176.000 0.058 0.000 0.978 254 Q CA 0.905 56.733 55.803 0.042 0.000 0.844 254 Q CB -0.527 28.241 28.738 0.050 0.000 0.898 254 Q HN 0.208 nan 8.270 nan 0.000 0.426 255 V N 1.158 121.107 119.914 0.059 0.000 2.490 255 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 255 V C 2.247 178.387 176.094 0.076 0.000 1.061 255 V CA 1.858 64.199 62.300 0.068 0.000 1.064 255 V CB -0.453 31.399 31.823 0.047 0.000 0.670 255 V HN 0.278 nan 8.190 nan 0.000 0.461 256 E N 0.062 120.298 120.200 0.059 0.000 2.106 256 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 256 E C 2.083 178.717 176.600 0.057 0.000 0.984 256 E CA 1.171 57.603 56.400 0.053 0.000 0.806 256 E CB -0.207 29.513 29.700 0.032 0.000 0.750 256 E HN 0.389 nan 8.360 nan 0.000 0.458 257 V N 0.482 120.429 119.914 0.054 0.000 2.307 257 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 257 V C 2.272 178.416 176.094 0.083 0.000 1.045 257 V CA 1.647 63.981 62.300 0.056 0.000 1.024 257 V CB -0.850 30.998 31.823 0.041 0.000 0.651 257 V HN 0.408 nan 8.190 nan 0.000 0.449 258 A N -0.470 122.407 122.820 0.094 0.000 1.892 258 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 258 A C 2.573 180.265 177.584 0.180 0.000 1.188 258 A CA 2.547 54.661 52.037 0.129 0.000 0.631 258 A CB -0.978 18.104 19.000 0.137 0.000 0.822 258 A HN 0.488 nan 8.150 nan 0.000 0.447 259 S N -0.895 114.910 115.700 0.175 0.000 2.359 259 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 259 S C 2.194 176.906 174.600 0.187 0.000 1.035 259 S CA 1.753 60.090 58.200 0.229 0.000 1.018 259 S CB -0.308 63.000 63.200 0.179 0.000 0.876 259 S HN 0.462 nan 8.310 nan 0.000 0.448 260 K N 0.980 121.446 120.400 0.110 0.000 2.063 260 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 260 K C 2.139 178.821 176.600 0.136 0.000 1.048 260 K CA 1.239 57.574 56.287 0.081 0.000 0.928 260 K CB -0.921 31.612 32.500 0.055 0.000 0.713 260 K HN 0.450 nan 8.250 nan 0.000 0.442 261 L N 0.692 122.026 121.223 0.185 0.000 2.079 261 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 261 L C 2.424 179.520 176.870 0.378 0.000 1.081 261 L CA 1.031 56.052 54.840 0.301 0.000 0.752 261 L CB -0.433 41.799 42.059 0.288 0.000 0.896 261 L HN 0.134 nan 8.230 nan 0.000 0.433 262 L N -0.770 120.652 121.223 0.332 0.000 2.109 262 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 262 L C 2.464 179.440 176.870 0.176 0.000 1.086 262 L CA 1.081 56.078 54.840 0.263 0.000 0.760 262 L CB -0.457 41.788 42.059 0.311 0.000 0.910 262 L HN 0.269 nan 8.230 nan 0.000 0.437 263 E N 0.195 120.520 120.200 0.207 0.000 2.110 263 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 263 E C 2.202 178.831 176.600 0.047 0.000 0.988 263 E CA 1.110 57.585 56.400 0.126 0.000 0.804 263 E CB -0.262 29.443 29.700 0.008 0.000 0.745 263 E HN 0.547 nan 8.360 nan 0.000 0.458 264 G N 0.987 109.814 108.800 0.045 0.000 2.421 264 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 264 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 264 G C 1.517 176.374 174.900 -0.072 0.000 1.143 264 G CA 0.152 45.257 45.100 0.007 0.000 0.784 264 G HN 0.103 nan 8.290 nan 0.000 0.541 265 L N 0.160 121.290 121.223 -0.155 0.000 2.042 265 L HA 0.189 4.529 4.340 -0.000 0.000 0.210 265 L C 1.005 177.705 176.870 -0.283 0.000 1.076 265 L CA 1.761 56.377 54.840 -0.375 0.000 0.749 265 L CB -0.079 41.581 42.059 -0.666 0.000 0.893 265 L HN 0.257 nan 8.230 nan 0.000 0.432 266 S N -3.935 111.654 115.700 -0.186 0.000 2.578 266 S HA 0.278 4.747 4.470 -0.000 0.000 0.272 266 S C 0.309 174.879 174.600 -0.051 0.000 1.145 266 S CA -0.067 58.050 58.200 -0.139 0.000 0.835 266 S CB 1.150 64.227 63.200 -0.205 0.000 1.104 266 S HN 0.051 nan 8.310 nan 0.000 0.458 267 T N 1.698 116.237 114.554 -0.026 0.000 3.060 267 T HA 0.153 4.502 4.350 -0.000 0.000 0.249 267 T C 0.380 175.098 174.700 0.029 0.000 1.079 267 T CA 0.230 62.341 62.100 0.019 0.000 1.013 267 T CB -0.160 68.714 68.868 0.010 0.000 0.975 267 T HN 0.554 nan 8.240 nan 0.000 0.518 268 D N 1.020 121.419 120.400 -0.002 0.000 2.349 268 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 268 D C 1.681 177.979 176.300 -0.003 0.000 1.029 268 D CA 0.318 54.318 54.000 0.001 0.000 0.879 268 D CB 0.348 41.143 40.800 -0.008 0.000 0.906 268 D HN 0.425 nan 8.370 nan 0.000 0.528 269 I N -0.586 119.981 120.570 -0.004 0.000 2.400 269 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 269 I C 0.352 176.403 176.117 -0.110 0.000 1.109 269 I CA 0.586 61.857 61.300 -0.048 0.000 1.425 269 I CB 0.147 38.115 38.000 -0.053 0.000 1.094 269 I HN -0.133 nan 8.210 nan 0.000 0.425 270 Y N 2.356 122.660 120.300 0.008 0.000 2.804 270 Y HA 0.144 4.694 4.550 -0.000 0.000 0.330 270 Y C 1.051 176.950 175.900 -0.002 0.000 1.092 270 Y CA -0.868 57.237 58.100 0.009 0.000 1.315 270 Y CB 0.332 38.799 38.460 0.012 0.000 1.188 270 Y HN 0.043 nan 8.280 nan 0.000 0.512 271 T N 0.028 114.632 114.554 0.083 0.000 2.788 271 T HA 0.132 4.482 4.350 -0.000 0.000 0.287 271 T C -1.642 173.094 174.700 0.060 0.000 1.007 271 T CA -1.721 60.408 62.100 0.048 0.000 1.005 271 T CB 1.073 69.942 68.868 0.002 0.000 1.012 271 T HN 0.210 nan 8.240 nan 0.000 0.530 272 P HA -0.128 nan 4.420 nan 0.000 0.217 272 P C 1.588 178.896 177.300 0.013 0.000 1.158 272 P CA 0.561 63.673 63.100 0.021 0.000 0.887 272 P CB -0.055 31.645 31.700 0.001 0.000 0.792 273 L N -1.540 119.673 121.223 -0.018 0.000 2.156 273 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 273 L C 2.159 179.004 176.870 -0.041 0.000 1.095 273 L CA 1.544 56.354 54.840 -0.049 0.000 0.770 273 L CB -1.260 40.738 42.059 -0.102 0.000 0.914 273 L HN -0.079 nan 8.230 nan 0.000 0.439 274 L N -1.303 119.919 121.223 -0.003 0.000 2.109 274 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 274 L C 2.687 179.665 176.870 0.180 0.000 1.086 274 L CA 0.889 55.752 54.840 0.040 0.000 0.760 274 L CB -0.365 41.694 42.059 0.000 0.000 0.910 274 L HN 0.189 nan 8.230 nan 0.000 0.437 275 R N -0.357 120.263 120.500 0.200 0.000 2.081 275 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 275 R C 2.291 178.645 176.300 0.090 0.000 1.131 275 R CA 1.465 57.653 56.100 0.147 0.000 0.960 275 R CB -0.227 30.119 30.300 0.076 0.000 0.856 275 R HN 0.479 nan 8.270 nan 0.000 0.436 276 Q N 0.392 120.229 119.800 0.063 0.000 2.172 276 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 276 Q C 2.229 178.285 176.000 0.092 0.000 0.964 276 Q CA 0.853 56.691 55.803 0.059 0.000 0.855 276 Q CB -0.043 28.712 28.738 0.029 0.000 0.918 276 Q HN 0.339 nan 8.270 nan 0.000 0.444 277 L N 0.938 122.182 121.223 0.035 0.000 2.083 277 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 277 L C 2.383 179.416 176.870 0.272 0.000 1.083 277 L CA 1.485 56.323 54.840 -0.003 0.000 0.752 277 L CB -0.083 41.832 42.059 -0.240 0.000 0.899 277 L HN 0.075 nan 8.230 nan 0.000 0.433 278 K N -0.339 120.184 120.400 0.205 0.000 2.076 278 K HA -0.151 4.168 4.320 -0.000 0.000 0.204 278 K C 1.896 178.593 176.600 0.162 0.000 1.051 278 K CA 1.236 57.650 56.287 0.211 0.000 0.949 278 K CB -0.023 32.581 32.500 0.174 0.000 0.726 278 K HN 0.383 nan 8.250 nan 0.000 0.443 279 E N 0.255 120.527 120.200 0.121 0.000 2.130 279 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 279 E C 1.793 178.454 176.600 0.101 0.000 0.998 279 E CA 1.081 57.532 56.400 0.085 0.000 0.806 279 E CB -0.153 29.584 29.700 0.063 0.000 0.738 279 E HN 0.412 nan 8.360 nan 0.000 0.459 280 A N 0.653 123.570 122.820 0.161 0.000 2.186 280 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 280 A C 2.136 179.763 177.584 0.072 0.000 1.159 280 A CA 1.332 53.455 52.037 0.143 0.000 0.680 280 A CB -0.265 18.899 19.000 0.274 0.000 0.787 280 A HN 0.135 nan 8.150 nan 0.000 0.467 281 S N -1.064 114.693 115.700 0.095 0.000 2.575 281 S HA 0.094 4.563 4.470 -0.000 0.000 0.215 281 S C 1.088 175.709 174.600 0.036 0.000 0.966 281 S CA -0.168 58.062 58.200 0.049 0.000 0.911 281 S CB -0.253 63.001 63.200 0.089 0.000 0.780 281 S HN 0.729 nan 8.310 nan 0.000 0.514 282 Q N 1.547 121.369 119.800 0.036 0.000 3.047 282 Q HA -0.025 4.315 4.340 -0.000 0.000 0.188 282 Q C 0.507 176.515 176.000 0.014 0.000 1.187 282 Q CA 0.663 56.480 55.803 0.024 0.000 1.296 282 Q CB -0.084 28.666 28.738 0.019 0.000 1.368 282 Q HN 0.520 nan 8.270 nan 0.000 0.711 283 D N -0.913 119.493 120.400 0.009 0.000 2.887 283 D HA -0.244 4.396 4.640 -0.000 0.000 0.219 283 D C -0.886 175.415 176.300 0.002 0.000 1.171 283 D CA 1.189 55.192 54.000 0.004 0.000 0.618 283 D CB -1.135 39.666 40.800 0.001 0.000 1.058 283 D HN 0.252 nan 8.370 nan 0.000 0.412 284 L N -2.020 119.207 121.223 0.007 0.000 2.415 284 L HA 0.303 4.643 4.340 -0.000 0.000 0.256 284 L C 0.209 177.097 176.870 0.031 0.000 1.010 284 L CA -1.200 53.644 54.840 0.007 0.000 0.826 284 L CB 1.790 43.841 42.059 -0.012 0.000 1.405 284 L HN -0.295 nan 8.230 nan 0.000 0.410 285 Q N 1.613 121.442 119.800 0.047 0.000 3.254 285 Q HA 0.556 4.896 4.340 -0.000 0.000 0.315 285 Q C -0.523 175.603 176.000 0.209 0.000 1.405 285 Q CA 0.039 55.904 55.803 0.102 0.000 0.966 285 Q CB 0.473 29.275 28.738 0.107 0.000 1.706 285 Q HN 0.524 nan 8.270 nan 0.000 0.525 286 A N -0.438 122.482 122.820 0.167 0.000 2.608 286 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 286 A C -1.703 175.969 177.584 0.147 0.000 1.066 286 A CA -0.643 51.508 52.037 0.191 0.000 0.676 286 A CB 1.500 20.521 19.000 0.034 0.000 1.277 286 A HN 0.209 nan 8.150 nan 0.000 0.413 287 V N -0.354 119.657 119.914 0.161 0.000 3.040 287 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 287 V C -0.310 175.852 176.094 0.112 0.000 1.115 287 V CA 0.255 62.629 62.300 0.123 0.000 0.998 287 V CB 1.921 33.819 31.823 0.126 0.000 1.042 287 V HN 2.386 nan 8.190 nan 0.000 0.433 288 A N 4.704 127.602 122.820 0.130 0.000 2.587 288 A HA 0.983 5.303 4.320 -0.000 0.000 0.293 288 A C -1.113 176.581 177.584 0.184 0.000 1.087 288 A CA -0.478 51.663 52.037 0.172 0.000 0.692 288 A CB 2.071 21.225 19.000 0.258 0.000 1.291 288 A HN 1.094 nan 8.150 nan 0.000 0.407 289 K N -0.345 120.173 120.400 0.197 0.000 2.578 289 K HA 0.708 5.028 4.320 -0.000 0.000 0.287 289 K C -0.419 176.287 176.600 0.177 0.000 1.010 289 K CA -0.479 55.957 56.287 0.249 0.000 0.889 289 K CB 1.317 33.947 32.500 0.218 0.000 1.514 289 K HN 0.682 nan 8.250 nan 0.000 0.424 290 S N -0.017 115.738 115.700 0.092 0.000 2.614 290 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 290 S C -0.644 173.972 174.600 0.027 0.000 1.303 290 S CA -0.252 57.883 58.200 -0.108 0.000 1.000 290 S CB 0.627 63.503 63.200 -0.540 0.000 0.935 290 S HN 0.575 nan 8.310 nan 0.000 0.551 291 S N 1.526 117.253 115.700 0.045 0.000 2.672 291 S HA 0.678 5.147 4.470 -0.000 0.000 0.291 291 S C -0.013 174.647 174.600 0.099 0.000 1.145 291 S CA 0.486 58.767 58.200 0.136 0.000 1.013 291 S CB 0.265 63.595 63.200 0.217 0.000 1.017 291 S HN 1.823 nan 8.310 nan 0.000 0.487 292 G N 3.432 112.266 108.800 0.056 0.000 2.466 292 G HA2 0.106 4.066 3.960 -0.000 0.000 0.218 292 G HA3 0.106 4.066 3.960 -0.000 0.000 0.218 292 G C 0.911 175.737 174.900 -0.124 0.000 1.237 292 G CA -0.017 45.041 45.100 -0.069 0.000 0.954 292 G HN 1.719 nan 8.290 nan 0.000 0.580 293 A N -0.477 122.278 122.820 -0.108 0.000 1.940 293 A HA 0.476 4.796 4.320 -0.000 0.000 0.219 293 A C 2.678 180.342 177.584 0.133 0.000 1.176 293 A CA 2.885 54.909 52.037 -0.022 0.000 0.631 293 A CB -1.015 17.986 19.000 0.002 0.000 0.814 293 A HN 2.995 nan 8.150 nan 0.000 0.446 294 G N -3.740 105.085 108.800 0.042 0.000 2.685 294 G HA2 0.371 4.330 3.960 -0.000 0.000 0.387 294 G HA3 0.371 4.330 3.960 -0.000 0.000 0.387 294 G C 1.099 175.994 174.900 -0.009 0.000 1.324 294 G CA 0.539 45.631 45.100 -0.014 0.000 0.878 294 G HN 2.112 nan 8.290 nan 0.000 0.527 295 G N -1.648 107.126 108.800 -0.045 0.000 2.175 295 G HA2 0.446 4.406 3.960 -0.000 0.000 0.265 295 G HA3 0.446 4.406 3.960 -0.000 0.000 0.265 295 G C 1.641 176.532 174.900 -0.015 0.000 0.979 295 G CA 1.093 46.182 45.100 -0.018 0.000 0.663 295 G HN 3.091 nan 8.290 nan 0.000 0.533 296 G N -2.056 106.731 108.800 -0.022 0.000 2.398 296 G HA2 0.527 4.487 3.960 -0.000 0.000 0.251 296 G HA3 0.527 4.487 3.960 -0.000 0.000 0.251 296 G C -0.172 174.749 174.900 0.035 0.000 1.277 296 G CA 0.667 45.762 45.100 -0.008 0.000 0.927 296 G HN 1.076 nan 8.290 nan 0.000 0.477 297 D N -1.515 118.956 120.400 0.118 0.000 3.528 297 D HA -0.203 4.437 4.640 -0.000 0.000 0.163 297 D C 0.563 177.023 176.300 0.267 0.000 1.069 297 D CA 1.586 55.761 54.000 0.292 0.000 1.082 297 D CB -1.216 39.716 40.800 0.220 0.000 0.538 297 D HN 0.833 nan 8.370 nan 0.000 0.579 298 C N 0.802 120.235 119.300 0.221 0.000 2.398 298 C HA 0.696 5.156 4.460 -0.000 0.000 0.364 298 C C 0.988 176.001 174.990 0.038 0.000 1.219 298 C CA 0.260 59.356 59.018 0.131 0.000 2.312 298 C CB 0.804 28.620 27.740 0.128 0.000 2.428 298 C HN 0.570 nan 8.230 nan 0.000 0.564 299 G N 1.312 110.091 108.800 -0.036 0.000 2.482 299 G HA2 0.764 4.723 3.960 -0.000 0.000 0.317 299 G HA3 0.764 4.723 3.960 -0.000 0.000 0.317 299 G C -0.913 174.003 174.900 0.027 0.000 1.241 299 G CA -0.515 44.568 45.100 -0.029 0.000 0.967 299 G HN 0.887 nan 8.290 nan 0.000 0.482 300 I N -1.096 119.557 120.570 0.138 0.000 2.910 300 I HA 0.968 5.138 4.170 -0.000 0.000 0.310 300 I C -0.127 176.140 176.117 0.250 0.000 1.043 300 I CA -1.456 59.975 61.300 0.219 0.000 1.053 300 I CB 2.542 40.731 38.000 0.316 0.000 1.242 300 I HN 0.707 nan 8.210 nan 0.000 0.452 301 A N 3.928 126.898 122.820 0.251 0.000 2.547 301 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 301 A C -1.436 176.194 177.584 0.076 0.000 1.056 301 A CA -0.563 51.572 52.037 0.163 0.000 0.688 301 A CB 1.625 20.745 19.000 0.200 0.000 1.282 301 A HN 0.720 nan 8.150 nan 0.000 0.400 302 L N 1.555 122.755 121.223 -0.037 0.000 2.341 302 L HA 0.721 5.061 4.340 -0.000 0.000 0.278 302 L C 0.224 176.902 176.870 -0.321 0.000 1.005 302 L CA -0.560 54.161 54.840 -0.198 0.000 0.818 302 L CB 2.031 43.945 42.059 -0.242 0.000 1.259 302 L HN 0.695 nan 8.230 nan 0.000 0.418 303 S N 1.598 116.998 115.700 -0.500 0.000 2.513 303 S HA 0.603 5.072 4.470 -0.000 0.000 0.299 303 S C -0.233 173.949 174.600 -0.696 0.000 1.087 303 S CA -0.458 57.494 58.200 -0.414 0.000 1.012 303 S CB 0.917 63.975 63.200 -0.236 0.000 1.044 303 S HN 0.418 nan 8.310 nan 0.000 0.485 304 F N 2.136 122.071 119.950 -0.025 0.000 2.639 304 F HA 0.346 4.872 4.527 -0.000 0.000 0.302 304 F C 0.239 176.028 175.800 -0.017 0.000 1.097 304 F CA -0.574 57.417 58.000 -0.015 0.000 1.294 304 F CB 0.272 39.266 39.000 -0.010 0.000 1.027 304 F HN 0.673 nan 8.300 nan 0.000 0.550 305 D N -2.282 118.147 120.400 0.049 0.000 2.706 305 D HA 0.450 5.090 4.640 -0.000 0.000 0.225 305 D C 0.486 176.773 176.300 -0.021 0.000 1.241 305 D CA -0.584 53.432 54.000 0.027 0.000 0.784 305 D CB 0.969 41.796 40.800 0.045 0.000 1.521 305 D HN -0.097 nan 8.370 nan 0.000 0.461 306 A N 0.992 123.797 122.820 -0.024 0.000 1.986 306 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 306 A C 2.005 179.560 177.584 -0.048 0.000 1.171 306 A CA 2.222 54.234 52.037 -0.041 0.000 0.640 306 A CB -0.759 18.223 19.000 -0.031 0.000 0.811 306 A HN 0.596 nan 8.150 nan 0.000 0.451 307 Q N 0.077 119.856 119.800 -0.034 0.000 2.123 307 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 307 Q C 2.166 178.133 176.000 -0.055 0.000 0.966 307 Q CA 2.052 57.832 55.803 -0.038 0.000 0.845 307 Q CB -0.380 28.344 28.738 -0.024 0.000 0.907 307 Q HN 0.586 nan 8.270 nan 0.000 0.439 308 S N -0.780 114.888 115.700 -0.054 0.000 2.387 308 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 308 S C 1.871 176.391 174.600 -0.133 0.000 1.026 308 S CA 1.302 59.457 58.200 -0.074 0.000 0.972 308 S CB -0.420 62.757 63.200 -0.039 0.000 0.814 308 S HN 0.472 nan 8.310 nan 0.000 0.477 309 T N 2.141 116.613 114.554 -0.136 0.000 2.708 309 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 309 T C 1.834 176.417 174.700 -0.194 0.000 1.037 309 T CA 1.429 63.417 62.100 -0.187 0.000 1.146 309 T CB -0.199 68.576 68.868 -0.155 0.000 0.865 309 T HN 0.413 nan 8.240 nan 0.000 0.435 310 K N 0.338 120.657 120.400 -0.136 0.000 2.097 310 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 310 K C 2.215 178.742 176.600 -0.123 0.000 1.050 310 K CA 1.340 57.558 56.287 -0.116 0.000 0.938 310 K CB -0.133 32.321 32.500 -0.077 0.000 0.718 310 K HN 0.232 nan 8.250 nan 0.000 0.442 311 T N 1.820 116.301 114.554 -0.122 0.000 2.857 311 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 311 T C 1.722 176.318 174.700 -0.173 0.000 1.048 311 T CA 0.735 62.768 62.100 -0.111 0.000 1.139 311 T CB -0.060 68.757 68.868 -0.084 0.000 0.874 311 T HN 0.160 nan 8.240 nan 0.000 0.455 312 L N 0.627 121.687 121.223 -0.271 0.000 2.017 312 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 312 L C 2.608 179.123 176.870 -0.591 0.000 1.073 312 L CA 1.651 56.191 54.840 -0.500 0.000 0.745 312 L CB -0.291 41.377 42.059 -0.651 0.000 0.894 312 L HN 0.263 nan 8.230 nan 0.000 0.432 313 K N -0.383 119.772 120.400 -0.408 0.000 2.032 313 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 313 K C 1.810 178.369 176.600 -0.069 0.000 1.048 313 K CA 1.600 57.751 56.287 -0.227 0.000 0.927 313 K CB -0.222 32.190 32.500 -0.147 0.000 0.712 313 K HN 0.368 nan 8.250 nan 0.000 0.441 314 N N 0.875 119.532 118.700 -0.071 0.000 2.166 314 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 314 N C 1.732 177.255 175.510 0.021 0.000 1.019 314 N CA 1.107 54.148 53.050 -0.015 0.000 0.856 314 N CB -0.118 38.354 38.487 -0.025 0.000 0.993 314 N HN 0.215 nan 8.380 nan 0.000 0.426 315 R N -0.525 119.975 120.500 0.001 0.000 2.092 315 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 315 R C 1.953 178.378 176.300 0.208 0.000 1.119 315 R CA 0.840 56.980 56.100 0.067 0.000 0.970 315 R CB -0.166 30.156 30.300 0.035 0.000 0.864 315 R HN 0.279 nan 8.270 nan 0.000 0.440 316 W N 0.838 122.132 121.300 -0.011 0.000 2.355 316 W HA -0.013 4.646 4.660 -0.000 0.000 0.309 316 W C 2.461 178.973 176.519 -0.011 0.000 1.206 316 W CA 0.800 58.139 57.345 -0.011 0.000 1.284 316 W CB -1.026 28.426 29.460 -0.014 0.000 1.145 316 W HN 0.158 nan 8.180 nan 0.000 0.502 317 A N 0.251 123.208 122.820 0.228 0.000 1.908 317 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 317 A C 1.787 179.421 177.584 0.083 0.000 1.181 317 A CA 2.194 54.306 52.037 0.124 0.000 0.627 317 A CB -0.873 18.179 19.000 0.087 0.000 0.818 317 A HN 0.163 nan 8.150 nan 0.000 0.445 318 D N -0.169 120.279 120.400 0.080 0.000 2.219 318 D HA -0.061 4.578 4.640 -0.000 0.000 0.205 318 D C 1.642 177.971 176.300 0.047 0.000 0.970 318 D CA 0.872 54.904 54.000 0.053 0.000 0.851 318 D CB -0.203 40.625 40.800 0.047 0.000 0.943 318 D HN 0.477 nan 8.370 nan 0.000 0.488 319 L N -0.635 120.628 121.223 0.066 0.000 2.599 319 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 319 L C 1.486 178.354 176.870 -0.004 0.000 1.141 319 L CA 0.402 55.265 54.840 0.038 0.000 0.877 319 L CB 0.028 42.124 42.059 0.061 0.000 1.009 319 L HN 0.086 nan 8.230 nan 0.000 0.447 320 G N 0.676 109.476 108.800 0.000 0.000 2.141 320 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.242 320 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.242 320 G C 0.147 174.999 174.900 -0.080 0.000 0.982 320 G CA -0.335 44.743 45.100 -0.037 0.000 0.662 320 G HN 0.256 nan 8.290 nan 0.000 0.527 321 I N 0.958 121.488 120.570 -0.067 0.000 2.365 321 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 321 I C 0.590 176.686 176.117 -0.035 0.000 1.004 321 I CA -0.554 60.655 61.300 -0.151 0.000 1.311 321 I CB 1.499 39.293 38.000 -0.342 0.000 1.401 321 I HN 0.269 nan 8.210 nan 0.000 0.491 322 E N 6.259 126.446 120.200 -0.022 0.000 2.197 322 E HA 0.260 4.610 4.350 -0.000 0.000 0.281 322 E C -1.111 175.548 176.600 0.099 0.000 0.995 322 E CA -0.932 55.522 56.400 0.091 0.000 0.808 322 E CB 1.467 31.291 29.700 0.206 0.000 1.093 322 E HN 0.410 nan 8.360 nan 0.000 0.394 323 L N 6.386 127.689 121.223 0.132 0.000 2.342 323 L HA 0.159 4.499 4.340 -0.000 0.000 0.285 323 L C -0.051 176.841 176.870 0.036 0.000 1.095 323 L CA 0.377 55.303 54.840 0.143 0.000 0.843 323 L CB 0.382 42.533 42.059 0.154 0.000 1.201 323 L HN 0.868 nan 8.230 nan 0.000 0.445 324 L N 5.058 126.267 121.223 -0.024 0.000 2.202 324 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 324 L C -0.379 176.483 176.870 -0.012 0.000 1.083 324 L CA 0.340 55.094 54.840 -0.143 0.000 0.790 324 L CB 0.026 41.882 42.059 -0.338 0.000 0.942 324 L HN 0.612 nan 8.230 nan 0.000 0.452 325 Y N -0.354 119.856 120.300 -0.150 0.000 2.581 325 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 325 Y C -1.212 174.591 175.900 -0.161 0.000 1.108 325 Y CA -1.269 56.745 58.100 -0.144 0.000 1.033 325 Y CB 1.366 39.730 38.460 -0.160 0.000 1.318 325 Y HN -0.098 nan 8.280 nan 0.000 0.459 326 Q N 4.290 123.503 119.800 -0.978 0.000 2.268 326 Q HA 0.433 4.773 4.340 -0.000 0.000 0.266 326 Q C -2.032 173.452 176.000 -0.860 0.000 1.006 326 Q CA -0.632 54.738 55.803 -0.723 0.000 0.824 326 Q CB 2.185 30.710 28.738 -0.356 0.000 1.306 326 Q HN 0.829 nan 8.270 nan 0.000 0.424 327 E N 2.936 122.837 120.200 -0.499 0.000 2.383 327 E HA 0.499 4.848 4.350 -0.000 0.000 0.275 327 E C -1.566 175.040 176.600 0.009 0.000 0.918 327 E CA -0.878 55.410 56.400 -0.187 0.000 0.764 327 E CB 1.740 31.488 29.700 0.080 0.000 1.252 327 E HN 0.431 nan 8.360 nan 0.000 0.449 328 R N 4.001 124.514 120.500 0.023 0.000 2.196 328 R HA 0.408 4.748 4.340 -0.000 0.000 0.340 328 R C -0.731 175.613 176.300 0.073 0.000 1.043 328 R CA -0.139 55.979 56.100 0.031 0.000 0.883 328 R CB -0.014 30.293 30.300 0.010 0.000 1.078 328 R HN 0.539 nan 8.270 nan 0.000 0.462 1001 H N 0.000 119.080 119.070 0.017 0.000 2.539 1001 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1001 H CA 0.000 56.062 56.048 0.024 0.000 1.023 1001 H CB 0.000 29.773 29.762 0.019 0.000 1.292 1001 H HN 0.000 nan 8.280 nan 0.000 0.496