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 1rzj_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.309 56.287 0.037 0.000 0.838 1 K CB 0.000 32.519 32.500 0.032 0.000 1.064 2 K N 1.985 122.421 120.400 0.060 0.000 2.600 2 K HA 0.286 4.606 4.320 -0.000 0.000 0.262 2 K C -1.974 174.674 176.600 0.080 0.000 0.935 2 K CA -0.551 55.776 56.287 0.067 0.000 0.866 2 K CB 2.064 34.609 32.500 0.075 0.000 1.354 2 K HN 0.364 nan 8.250 nan 0.000 0.419 3 V N 3.057 123.015 119.914 0.073 0.000 2.459 3 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 3 V C -0.362 175.780 176.094 0.079 0.000 1.029 3 V CA -0.905 61.444 62.300 0.082 0.000 0.874 3 V CB 1.933 33.804 31.823 0.079 0.000 0.985 3 V HN 0.422 nan 8.190 nan 0.000 0.438 4 V N 5.968 125.933 119.914 0.085 0.000 2.588 4 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 4 V C -0.764 175.379 176.094 0.081 0.000 1.042 4 V CA -0.615 61.727 62.300 0.070 0.000 0.877 4 V CB 1.886 33.739 31.823 0.050 0.000 0.996 4 V HN 0.557 nan 8.190 nan 0.000 0.425 5 L N 3.848 125.127 121.223 0.092 0.000 2.322 5 L HA 0.915 5.255 4.340 -0.000 0.000 0.279 5 L C 0.609 177.538 176.870 0.098 0.000 1.036 5 L CA 0.196 55.123 54.840 0.145 0.000 0.807 5 L CB 1.577 43.759 42.059 0.205 0.000 1.226 5 L HN 0.779 nan 8.230 nan 0.000 0.433 6 G N 1.544 110.412 108.800 0.113 0.000 2.612 6 G HA2 0.585 4.544 3.960 -0.000 0.000 0.298 6 G HA3 0.585 4.544 3.960 -0.000 0.000 0.298 6 G C -1.152 173.839 174.900 0.151 0.000 1.336 6 G CA -0.701 44.445 45.100 0.078 0.000 0.953 6 G HN 0.410 nan 8.290 nan 0.000 0.482 7 K N 0.893 121.377 120.400 0.139 0.000 2.174 7 K HA 0.235 4.555 4.320 -0.000 0.000 0.275 7 K C 0.218 176.933 176.600 0.192 0.000 1.015 7 K CA -0.604 55.842 56.287 0.265 0.000 0.933 7 K CB 1.920 34.554 32.500 0.224 0.000 1.025 7 K HN 0.506 nan 8.250 nan 0.000 0.463 8 K N 0.910 121.435 120.400 0.209 0.000 2.451 8 K HA -0.048 4.272 4.320 -0.000 0.000 0.280 8 K C 0.748 177.396 176.600 0.080 0.000 1.020 8 K CA 1.120 57.468 56.287 0.100 0.000 1.008 8 K CB 0.077 32.615 32.500 0.063 0.000 0.917 8 K HN 0.794 nan 8.250 nan 0.000 0.478 9 G N 2.860 111.688 108.800 0.046 0.000 2.212 9 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.266 9 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.266 9 G C 0.137 175.057 174.900 0.033 0.000 0.978 9 G CA 0.517 45.637 45.100 0.034 0.000 0.632 9 G HN 0.740 nan 8.290 nan 0.000 0.537 10 D N -0.091 120.336 120.400 0.044 0.000 2.425 10 D HA 0.633 5.273 4.640 -0.000 0.000 0.274 10 D C 0.485 176.789 176.300 0.006 0.000 1.242 10 D CA 0.683 54.702 54.000 0.032 0.000 1.060 10 D CB 0.508 41.335 40.800 0.045 0.000 1.112 10 D HN 0.049 nan 8.370 nan 0.000 0.561 11 T N 0.284 114.834 114.554 -0.006 0.000 2.892 11 T HA 0.393 4.743 4.350 -0.000 0.000 0.311 11 T C -0.748 173.928 174.700 -0.040 0.000 1.033 11 T CA -0.520 61.564 62.100 -0.027 0.000 0.991 11 T CB 0.921 69.773 68.868 -0.026 0.000 0.981 11 T HN 0.135 nan 8.240 nan 0.000 0.457 12 V N 2.685 122.564 119.914 -0.059 0.000 2.617 12 V HA 0.586 4.705 4.120 -0.000 0.000 0.298 12 V C -0.269 175.762 176.094 -0.106 0.000 1.048 12 V CA -0.560 61.697 62.300 -0.071 0.000 0.964 12 V CB 1.597 33.375 31.823 -0.074 0.000 1.004 12 V HN 0.884 nan 8.190 nan 0.000 0.466 13 E N 5.075 125.218 120.200 -0.095 0.000 2.199 13 E HA 0.460 4.810 4.350 -0.000 0.000 0.265 13 E C -1.646 174.884 176.600 -0.117 0.000 0.882 13 E CA -0.669 55.663 56.400 -0.114 0.000 0.759 13 E CB 1.671 31.329 29.700 -0.071 0.000 1.148 13 E HN 0.714 nan 8.360 nan 0.000 0.412 14 L N 4.269 125.371 121.223 -0.202 0.000 2.298 14 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 14 L C 0.654 177.525 176.870 0.001 0.000 1.013 14 L CA -0.741 54.010 54.840 -0.149 0.000 0.824 14 L CB 1.447 43.275 42.059 -0.386 0.000 1.221 14 L HN 0.613 nan 8.230 nan 0.000 0.418 15 T N -0.734 113.908 114.554 0.146 0.000 2.816 15 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 15 T C -0.263 174.661 174.700 0.374 0.000 0.993 15 T CA -0.582 61.642 62.100 0.206 0.000 0.994 15 T CB 1.870 70.797 68.868 0.098 0.000 1.025 15 T HN 0.641 nan 8.240 nan 0.000 0.529 16 c N 1.901 120.656 118.600 0.257 0.000 2.752 16 c HA 0.662 5.232 4.570 -0.000 0.000 0.360 16 c C -0.752 173.387 174.090 0.081 0.000 1.081 16 c CA -0.312 56.124 56.329 0.178 0.000 1.272 16 c CB 0.555 43.193 42.510 0.213 0.000 1.754 16 c HN 1.115 nan 8.230 nan 0.000 0.483 17 T N 4.876 119.460 114.554 0.050 0.000 2.809 17 T HA 0.679 5.029 4.350 -0.000 0.000 0.284 17 T C 0.505 175.236 174.700 0.052 0.000 0.992 17 T CA 0.104 62.214 62.100 0.017 0.000 0.957 17 T CB 1.653 70.522 68.868 0.001 0.000 0.942 17 T HN 1.048 nan 8.240 nan 0.000 0.439 18 A N 2.488 125.363 122.820 0.092 0.000 2.523 18 A HA 0.592 4.912 4.320 -0.000 0.000 0.251 18 A C 1.447 179.062 177.584 0.052 0.000 1.706 18 A CA -0.048 52.060 52.037 0.119 0.000 0.847 18 A CB -0.333 18.797 19.000 0.217 0.000 1.571 18 A HN 0.722 nan 8.150 nan 0.000 0.625 19 S N -1.212 114.518 115.700 0.049 0.000 2.613 19 S HA 0.117 4.587 4.470 -0.000 0.000 0.235 19 S C 0.687 175.302 174.600 0.026 0.000 1.073 19 S CA 0.307 58.523 58.200 0.027 0.000 0.899 19 S CB 0.063 63.276 63.200 0.021 0.000 0.818 19 S HN 0.758 nan 8.310 nan 0.000 0.484 20 Q N 0.627 120.451 119.800 0.039 0.000 2.333 20 Q HA 0.569 4.909 4.340 -0.000 0.000 0.266 20 Q C -1.475 174.547 176.000 0.036 0.000 1.053 20 Q CA -0.925 54.898 55.803 0.034 0.000 0.890 20 Q CB 0.705 29.467 28.738 0.039 0.000 1.337 20 Q HN -0.196 nan 8.270 nan 0.000 0.474 21 K N 0.727 121.143 120.400 0.027 0.000 3.141 21 K HA 0.267 4.587 4.320 -0.000 0.000 0.248 21 K C -0.515 176.112 176.600 0.045 0.000 1.282 21 K CA -0.072 56.227 56.287 0.020 0.000 1.251 21 K CB 0.228 32.733 32.500 0.008 0.000 1.533 21 K HN 0.390 nan 8.250 nan 0.000 0.409 22 K N -0.432 120.015 120.400 0.080 0.000 2.313 22 K HA 0.445 4.765 4.320 -0.000 0.000 0.235 22 K C -0.689 176.031 176.600 0.200 0.000 1.035 22 K CA -0.774 55.579 56.287 0.111 0.000 0.868 22 K CB 1.529 34.084 32.500 0.093 0.000 1.232 22 K HN 0.004 nan 8.250 nan 0.000 0.459 23 S N 2.580 118.408 115.700 0.214 0.000 2.505 23 S HA 0.341 4.811 4.470 -0.000 0.000 0.280 23 S C -0.122 174.586 174.600 0.179 0.000 1.197 23 S CA -0.918 57.478 58.200 0.327 0.000 1.138 23 S CB -0.629 62.763 63.200 0.320 0.000 1.010 23 S HN 0.473 nan 8.310 nan 0.000 0.480 24 I N 1.070 121.708 120.570 0.114 0.000 3.204 24 I HA 0.641 4.810 4.170 -0.000 0.000 0.313 24 I C 0.047 175.995 176.117 -0.281 0.000 1.082 24 I CA -1.362 59.893 61.300 -0.076 0.000 1.033 24 I CB 0.689 38.659 38.000 -0.051 0.000 1.304 24 I HN 0.275 nan 8.210 nan 0.000 0.536 25 Q N 1.754 121.426 119.800 -0.215 0.000 2.296 25 Q HA 0.436 4.775 4.340 -0.000 0.000 0.262 25 Q C -1.155 174.694 176.000 -0.252 0.000 0.981 25 Q CA 0.157 55.816 55.803 -0.240 0.000 0.905 25 Q CB 0.640 29.286 28.738 -0.153 0.000 1.186 25 Q HN 0.527 nan 8.270 nan 0.000 0.399 26 F N 1.790 121.464 119.950 -0.460 0.000 2.664 26 F HA 0.787 5.314 4.527 -0.000 0.000 0.317 26 F C -1.402 174.349 175.800 -0.082 0.000 1.108 26 F CA -0.960 56.801 58.000 -0.399 0.000 0.957 26 F CB 1.572 40.117 39.000 -0.758 0.000 1.365 26 F HN 0.653 nan 8.300 nan 0.000 0.475 27 H N -1.696 117.107 119.070 -0.444 0.000 3.081 27 H HA 0.265 4.821 4.556 -0.000 0.000 0.322 27 H C -2.659 172.628 175.328 -0.069 0.000 1.266 27 H CA -1.472 54.373 56.048 -0.340 0.000 1.279 27 H CB 0.290 29.880 29.762 -0.287 0.000 1.954 27 H HN 0.873 nan 8.280 nan 0.000 0.530 28 W N 1.801 123.145 121.300 0.072 0.000 2.570 28 W HA 0.690 5.349 4.660 -0.001 0.000 0.337 28 W C -0.052 176.546 176.519 0.132 0.000 1.067 28 W CA -0.452 56.960 57.345 0.111 0.000 1.229 28 W CB 1.811 31.392 29.460 0.202 0.000 1.355 28 W HN 0.486 nan 8.180 nan 0.000 0.555 29 K N 1.339 121.941 120.400 0.336 0.000 2.466 29 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 29 K C -0.397 176.307 176.600 0.174 0.000 1.011 29 K CA -1.112 55.308 56.287 0.223 0.000 0.871 29 K CB 1.807 34.380 32.500 0.122 0.000 1.404 29 K HN 0.506 nan 8.250 nan 0.000 0.450 30 N N -1.378 117.335 118.700 0.021 0.000 2.681 30 N HA 0.068 4.807 4.740 -0.000 0.000 0.311 30 N C 0.657 176.080 175.510 -0.146 0.000 1.303 30 N CA -0.407 52.509 53.050 -0.224 0.000 0.926 30 N CB 0.102 38.407 38.487 -0.303 0.000 1.136 30 N HN 0.468 nan 8.380 nan 0.000 0.592 31 S N -1.915 113.668 115.700 -0.195 0.000 2.474 31 S HA -0.047 4.422 4.470 -0.000 0.000 0.235 31 S C 0.513 175.074 174.600 -0.064 0.000 0.997 31 S CA 0.486 58.622 58.200 -0.107 0.000 0.949 31 S CB -0.614 62.523 63.200 -0.106 0.000 0.766 31 S HN 0.585 nan 8.310 nan 0.000 0.517 32 N N 1.001 119.663 118.700 -0.062 0.000 2.273 32 N HA 0.145 4.885 4.740 -0.000 0.000 0.231 32 N C -0.357 175.143 175.510 -0.016 0.000 1.134 32 N CA 0.035 53.065 53.050 -0.034 0.000 0.856 32 N CB 0.373 38.842 38.487 -0.031 0.000 1.068 32 N HN 0.216 nan 8.380 nan 0.000 0.510 33 Q N -0.131 119.662 119.800 -0.011 0.000 2.481 33 Q HA -0.171 4.169 4.340 -0.000 0.000 0.258 33 Q C -0.309 175.708 176.000 0.028 0.000 0.961 33 Q CA 0.785 56.595 55.803 0.012 0.000 1.121 33 Q CB -1.487 27.256 28.738 0.009 0.000 1.503 33 Q HN 0.385 nan 8.270 nan 0.000 0.544 34 I N 1.144 121.730 120.570 0.027 0.000 2.416 34 I HA 0.102 4.271 4.170 -0.000 0.000 0.288 34 I C 1.010 177.178 176.117 0.084 0.000 1.051 34 I CA -0.064 61.262 61.300 0.043 0.000 1.375 34 I CB 0.646 38.667 38.000 0.035 0.000 1.407 34 I HN -0.115 nan 8.210 nan 0.000 0.516 35 K N 5.943 126.390 120.400 0.080 0.000 2.412 35 K HA 0.137 4.457 4.320 -0.000 0.000 0.284 35 K C 0.728 177.404 176.600 0.127 0.000 1.046 35 K CA -0.036 56.316 56.287 0.107 0.000 0.999 35 K CB 1.039 33.574 32.500 0.057 0.000 0.941 35 K HN 0.412 nan 8.250 nan 0.000 0.474 36 I N 2.370 123.054 120.570 0.190 0.000 2.962 36 I HA 0.131 4.301 4.170 -0.000 0.000 0.246 36 I C 0.474 176.692 176.117 0.170 0.000 1.091 36 I CA 0.489 61.905 61.300 0.192 0.000 1.469 36 I CB -0.501 37.663 38.000 0.273 0.000 1.324 36 I HN 0.419 nan 8.210 nan 0.000 0.461 37 L N -1.279 120.084 121.223 0.233 0.000 2.341 37 L HA 0.788 5.128 4.340 -0.000 0.000 0.254 37 L C -0.420 176.540 176.870 0.151 0.000 1.040 37 L CA -0.074 54.891 54.840 0.208 0.000 0.837 37 L CB 2.188 44.408 42.059 0.269 0.000 1.425 37 L HN 0.384 nan 8.230 nan 0.000 0.414 38 G N 0.494 109.263 108.800 -0.052 0.000 2.322 38 G HA2 0.359 4.318 3.960 -0.000 0.000 0.295 38 G HA3 0.359 4.318 3.960 -0.000 0.000 0.295 38 G C -2.320 172.263 174.900 -0.528 0.000 1.369 38 G CA -0.559 44.233 45.100 -0.515 0.000 0.821 38 G HN 0.782 nan 8.290 nan 0.000 0.536 39 N N -0.487 117.773 118.700 -0.733 0.000 2.312 39 N HA 0.599 5.339 4.740 -0.000 0.000 0.296 39 N C -1.401 173.987 175.510 -0.202 0.000 1.193 39 N CA -0.725 52.106 53.050 -0.364 0.000 0.773 39 N CB 2.454 40.583 38.487 -0.596 0.000 1.435 39 N HN 0.366 nan 8.380 nan 0.000 0.484 40 Q N 0.712 120.507 119.800 -0.009 0.000 2.490 40 Q HA 0.419 4.759 4.340 -0.000 0.000 0.255 40 Q C 0.546 176.613 176.000 0.113 0.000 0.997 40 Q CA 0.012 55.835 55.803 0.033 0.000 0.709 40 Q CB 0.965 29.749 28.738 0.077 0.000 1.255 40 Q HN 1.088 nan 8.270 nan 0.000 0.486 41 G N 1.882 110.701 108.800 0.032 0.000 2.531 41 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.274 41 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.274 41 G C 0.537 175.453 174.900 0.026 0.000 1.159 41 G CA 0.286 45.402 45.100 0.026 0.000 0.969 41 G HN 0.469 nan 8.290 nan 0.000 0.554 42 S N 0.714 116.331 115.700 -0.138 0.000 2.575 42 S HA 0.465 4.935 4.470 -0.000 0.000 0.215 42 S C 0.244 174.783 174.600 -0.102 0.000 0.966 42 S CA 0.399 58.541 58.200 -0.097 0.000 0.911 42 S CB -0.044 62.966 63.200 -0.317 0.000 0.780 42 S HN 0.396 nan 8.310 nan 0.000 0.514 43 F N 1.147 121.264 119.950 0.278 0.000 2.440 43 F HA 0.624 5.151 4.527 -0.000 0.000 0.328 43 F C -0.128 175.864 175.800 0.321 0.000 1.070 43 F CA -1.744 56.402 58.000 0.243 0.000 1.011 43 F CB 0.645 39.724 39.000 0.131 0.000 1.226 43 F HN -0.068 nan 8.300 nan 0.000 0.491 44 L N 1.854 123.384 121.223 0.512 0.000 2.317 44 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 44 L C -0.052 176.967 176.870 0.247 0.000 1.024 44 L CA -0.017 55.084 54.840 0.435 0.000 0.810 44 L CB 1.376 43.702 42.059 0.446 0.000 1.240 44 L HN 0.768 nan 8.230 nan 0.000 0.427 45 T N 1.297 115.948 114.554 0.163 0.000 2.940 45 T HA 0.659 5.008 4.350 -0.000 0.000 0.288 45 T C -0.493 174.260 174.700 0.087 0.000 1.033 45 T CA -0.922 61.231 62.100 0.089 0.000 1.033 45 T CB 1.552 70.436 68.868 0.025 0.000 1.079 45 T HN 0.651 nan 8.240 nan 0.000 0.496 46 K N 0.224 120.663 120.400 0.066 0.000 2.422 46 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 46 K C -0.075 176.555 176.600 0.050 0.000 0.933 46 K CA -1.062 55.267 56.287 0.069 0.000 0.798 46 K CB 2.534 35.074 32.500 0.066 0.000 1.238 46 K HN 0.896 nan 8.250 nan 0.000 0.428 47 G N 0.798 109.633 108.800 0.059 0.000 2.705 47 G HA2 0.330 4.290 3.960 -0.000 0.000 0.299 47 G HA3 0.330 4.290 3.960 -0.000 0.000 0.299 47 G C -2.200 172.727 174.900 0.044 0.000 1.315 47 G CA -1.502 43.625 45.100 0.046 0.000 1.045 47 G HN 0.263 nan 8.290 nan 0.000 0.517 48 P HA 0.018 nan 4.420 nan 0.000 0.249 48 P C 0.761 178.084 177.300 0.039 0.000 1.227 48 P CA 0.272 63.390 63.100 0.030 0.000 0.753 48 P CB 0.127 31.840 31.700 0.022 0.000 0.966 49 S N 0.479 116.211 115.700 0.054 0.000 2.549 49 S HA 0.004 4.474 4.470 -0.000 0.000 0.286 49 S C 1.268 175.902 174.600 0.057 0.000 1.314 49 S CA -0.354 57.887 58.200 0.068 0.000 1.062 49 S CB 0.317 63.577 63.200 0.100 0.000 0.865 49 S HN 0.015 nan 8.310 nan 0.000 0.498 50 K N 2.792 123.226 120.400 0.056 0.000 2.616 50 K HA 0.071 4.391 4.320 -0.000 0.000 0.192 50 K C 0.078 176.707 176.600 0.047 0.000 1.031 50 K CA 0.571 56.885 56.287 0.045 0.000 1.004 50 K CB -0.144 32.380 32.500 0.040 0.000 0.810 50 K HN 0.555 nan 8.250 nan 0.000 0.497 51 L N 0.466 121.724 121.223 0.059 0.000 3.066 51 L HA 0.124 4.463 4.340 -0.000 0.000 0.265 51 L C 1.124 178.016 176.870 0.038 0.000 1.232 51 L CA 0.002 54.870 54.840 0.046 0.000 1.031 51 L CB -0.187 41.906 42.059 0.057 0.000 1.379 51 L HN 0.144 nan 8.230 nan 0.000 0.563 52 N N 1.886 120.610 118.700 0.040 0.000 2.020 52 N HA -0.259 4.481 4.740 -0.000 0.000 0.200 52 N C 1.107 176.635 175.510 0.031 0.000 1.054 52 N CA 2.477 55.550 53.050 0.038 0.000 0.874 52 N CB 0.151 38.658 38.487 0.034 0.000 1.075 52 N HN 0.532 nan 8.380 nan 0.000 0.446 53 D N -0.368 120.046 120.400 0.024 0.000 2.363 53 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 53 D C 1.132 177.439 176.300 0.013 0.000 1.020 53 D CA 0.595 54.607 54.000 0.019 0.000 0.892 53 D CB -0.420 40.389 40.800 0.015 0.000 0.900 53 D HN 0.340 nan 8.370 nan 0.000 0.531 54 R N -0.285 120.220 120.500 0.009 0.000 2.397 54 R HA 0.443 4.782 4.340 -0.000 0.000 0.241 54 R C 0.182 176.473 176.300 -0.015 0.000 0.914 54 R CA -0.054 56.044 56.100 -0.003 0.000 1.071 54 R CB 0.970 31.267 30.300 -0.005 0.000 1.116 54 R HN 0.104 nan 8.270 nan 0.000 0.524 55 A N 0.880 123.698 122.820 -0.003 0.000 2.340 55 A HA 0.564 4.884 4.320 -0.000 0.000 0.331 55 A C -1.093 176.498 177.584 0.011 0.000 1.140 55 A CA -0.331 51.697 52.037 -0.016 0.000 0.801 55 A CB 1.385 20.384 19.000 -0.002 0.000 1.234 55 A HN 0.121 nan 8.150 nan 0.000 0.469 56 D N -1.145 119.256 120.400 0.002 0.000 2.792 56 D HA 0.612 5.252 4.640 -0.000 0.000 0.335 56 D C -0.404 175.940 176.300 0.073 0.000 1.353 56 D CA 0.208 54.239 54.000 0.051 0.000 0.839 56 D CB 1.605 42.423 40.800 0.029 0.000 1.396 56 D HN 0.660 nan 8.370 nan 0.000 0.479 57 S N -0.698 115.084 115.700 0.136 0.000 2.998 57 S HA 0.675 5.144 4.470 -0.000 0.000 0.321 57 S C -1.617 173.031 174.600 0.081 0.000 1.171 57 S CA -0.632 57.684 58.200 0.193 0.000 0.882 57 S CB 1.308 64.817 63.200 0.516 0.000 1.301 57 S HN 0.390 nan 8.310 nan 0.000 0.629 58 R N 0.746 121.284 120.500 0.062 0.000 2.721 58 R HA 0.360 4.699 4.340 -0.000 0.000 0.272 58 R C 0.389 176.433 176.300 -0.426 0.000 1.721 58 R CA -0.337 55.685 56.100 -0.130 0.000 1.325 58 R CB 0.195 30.450 30.300 -0.075 0.000 1.271 58 R HN 0.659 nan 8.270 nan 0.000 0.556 59 R N 0.154 120.133 120.500 -0.868 0.000 2.249 59 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 59 R C 1.157 176.976 176.300 -0.802 0.000 1.121 59 R CA 1.453 56.492 56.100 -1.768 0.000 0.997 59 R CB -0.063 29.359 30.300 -1.462 0.000 0.867 59 R HN 0.299 nan 8.270 nan 0.000 0.465 60 S N 1.043 116.484 115.700 -0.431 0.000 2.447 60 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 60 S C 1.616 176.129 174.600 -0.145 0.000 1.006 60 S CA 0.884 58.951 58.200 -0.221 0.000 0.957 60 S CB -0.077 63.030 63.200 -0.155 0.000 0.773 60 S HN 0.270 nan 8.310 nan 0.000 0.507 61 L N -1.032 120.104 121.223 -0.146 0.000 2.590 61 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 61 L C 1.807 178.658 176.870 -0.031 0.000 1.099 61 L CA -0.125 54.666 54.840 -0.082 0.000 0.872 61 L CB -0.293 41.708 42.059 -0.096 0.000 1.088 61 L HN 0.262 nan 8.230 nan 0.000 0.479 62 W N 1.526 122.709 121.300 -0.196 0.000 2.304 62 W HA -0.231 4.428 4.660 -0.001 0.000 0.315 62 W C 2.101 178.573 176.519 -0.078 0.000 1.233 62 W CA 0.854 58.107 57.345 -0.152 0.000 1.261 62 W CB -1.020 28.557 29.460 0.196 0.000 1.150 62 W HN 0.249 nan 8.180 nan 0.000 0.494 63 D N -0.513 120.011 120.400 0.207 0.000 2.309 63 D HA -0.151 4.488 4.640 -0.000 0.000 0.212 63 D C 1.799 178.122 176.300 0.039 0.000 0.968 63 D CA 1.131 55.203 54.000 0.119 0.000 0.882 63 D CB -0.220 40.626 40.800 0.076 0.000 0.918 63 D HN 0.229 nan 8.370 nan 0.000 0.503 64 Q N -0.622 119.162 119.800 -0.027 0.000 2.302 64 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 64 Q C 1.522 177.448 176.000 -0.123 0.000 0.936 64 Q CA 0.910 56.671 55.803 -0.070 0.000 0.886 64 Q CB 0.448 29.132 28.738 -0.089 0.000 0.986 64 Q HN 0.375 nan 8.270 nan 0.000 0.487 65 G N 0.303 108.944 108.800 -0.266 0.000 2.175 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.182 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.182 65 G C -0.090 174.338 174.900 -0.787 0.000 1.003 65 G CA -0.067 44.826 45.100 -0.346 0.000 0.666 65 G HN 0.315 nan 8.290 nan 0.000 0.506 66 N N -0.039 118.140 118.700 -0.868 0.000 2.417 66 N HA 0.699 5.438 4.740 -0.000 0.000 0.274 66 N C -0.715 174.276 175.510 -0.866 0.000 0.987 66 N CA -0.611 52.022 53.050 -0.695 0.000 0.912 66 N CB 0.454 38.779 38.487 -0.270 0.000 1.177 66 N HN 0.086 nan 8.380 nan 0.000 0.490 67 F N 3.958 123.801 119.950 -0.178 0.000 2.531 67 F HA 0.391 4.918 4.527 -0.000 0.000 0.333 67 F C -2.050 173.700 175.800 -0.084 0.000 1.292 67 F CA -1.975 55.753 58.000 -0.453 0.000 1.184 67 F CB 0.744 38.614 39.000 -1.884 0.000 1.426 67 F HN 0.231 nan 8.300 nan 0.000 0.559 68 P HA 0.016 nan 4.420 nan 0.000 0.271 68 P C -0.503 176.808 177.300 0.019 0.000 1.218 68 P CA -0.155 63.031 63.100 0.143 0.000 0.780 68 P CB 2.283 34.009 31.700 0.043 0.000 0.901 69 L N 4.690 125.668 121.223 -0.408 0.000 2.297 69 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 69 L C -0.313 176.296 176.870 -0.435 0.000 1.040 69 L CA -0.868 53.552 54.840 -0.700 0.000 0.867 69 L CB -0.098 40.917 42.059 -1.740 0.000 1.244 69 L HN 0.287 nan 8.230 nan 0.000 0.433 70 I N 6.130 126.568 120.570 -0.221 0.000 2.297 70 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 70 I C -0.034 175.992 176.117 -0.151 0.000 1.033 70 I CA -0.241 60.963 61.300 -0.161 0.000 1.253 70 I CB 1.053 39.003 38.000 -0.084 0.000 1.396 70 I HN 0.463 nan 8.210 nan 0.000 0.476 71 I N 7.794 128.257 120.570 -0.179 0.000 2.321 71 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 71 I C 0.312 176.374 176.117 -0.092 0.000 0.998 71 I CA -0.637 60.576 61.300 -0.146 0.000 1.227 71 I CB 0.951 38.829 38.000 -0.203 0.000 1.368 71 I HN 0.600 nan 8.210 nan 0.000 0.466 72 K N 4.725 125.090 120.400 -0.059 0.000 2.210 72 K HA 0.360 4.679 4.320 -0.000 0.000 0.236 72 K C 0.119 176.705 176.600 -0.023 0.000 1.016 72 K CA -0.779 55.486 56.287 -0.036 0.000 0.913 72 K CB 1.019 33.504 32.500 -0.026 0.000 1.141 72 K HN 0.642 nan 8.250 nan 0.000 0.462 73 N N 0.694 119.388 118.700 -0.011 0.000 2.686 73 N HA -0.162 4.578 4.740 -0.000 0.000 0.261 73 N C -0.765 174.744 175.510 -0.002 0.000 1.001 73 N CA -0.290 52.759 53.050 -0.001 0.000 0.764 73 N CB -0.379 38.107 38.487 -0.001 0.000 0.898 73 N HN 0.412 nan 8.380 nan 0.000 0.544 74 L N 0.904 122.126 121.223 -0.002 0.000 2.593 74 L HA -0.028 4.311 4.340 -0.000 0.000 0.287 74 L C 0.931 177.803 176.870 0.004 0.000 1.243 74 L CA 1.619 56.457 54.840 -0.003 0.000 0.890 74 L CB 0.199 42.261 42.059 0.005 0.000 1.134 74 L HN 0.319 nan 8.230 nan 0.000 0.502 75 K N 3.579 123.978 120.400 -0.002 0.000 2.238 75 K HA 0.380 4.700 4.320 -0.000 0.000 0.239 75 K C 1.196 177.789 176.600 -0.011 0.000 0.987 75 K CA -0.729 55.557 56.287 -0.001 0.000 0.857 75 K CB 1.983 34.485 32.500 0.003 0.000 1.154 75 K HN 0.556 nan 8.250 nan 0.000 0.439 76 I N -1.113 119.445 120.570 -0.020 0.000 2.716 76 I HA -0.098 4.072 4.170 -0.000 0.000 0.259 76 I C 1.361 177.458 176.117 -0.034 0.000 1.172 76 I CA 0.720 61.992 61.300 -0.048 0.000 1.478 76 I CB -0.024 37.941 38.000 -0.059 0.000 1.104 76 I HN 0.489 nan 8.210 nan 0.000 0.439 77 E N 1.415 121.609 120.200 -0.009 0.000 2.333 77 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 77 E C 1.009 177.629 176.600 0.035 0.000 1.007 77 E CA 1.012 57.416 56.400 0.006 0.000 0.845 77 E CB -0.783 28.924 29.700 0.011 0.000 0.766 77 E HN 0.621 nan 8.360 nan 0.000 0.507 78 D N 1.371 121.799 120.400 0.047 0.000 2.350 78 D HA -0.024 4.615 4.640 -0.000 0.000 0.216 78 D C 0.118 176.520 176.300 0.171 0.000 0.968 78 D CA 0.363 54.433 54.000 0.116 0.000 0.894 78 D CB -0.076 40.758 40.800 0.055 0.000 0.909 78 D HN -0.043 nan 8.370 nan 0.000 0.520 79 S N 1.262 117.003 115.700 0.068 0.000 2.525 79 S HA 0.227 4.697 4.470 -0.000 0.000 0.285 79 S C 0.039 174.689 174.600 0.084 0.000 1.283 79 S CA 0.166 58.398 58.200 0.054 0.000 1.072 79 S CB 0.770 63.939 63.200 -0.052 0.000 0.867 79 S HN 0.264 nan 8.310 nan 0.000 0.492 80 D N 0.242 120.723 120.400 0.135 0.000 3.036 80 D HA 0.092 4.732 4.640 -0.000 0.000 0.295 80 D C -1.333 174.974 176.300 0.013 0.000 1.180 80 D CA -0.383 53.614 54.000 -0.004 0.000 0.726 80 D CB 0.365 41.065 40.800 -0.168 0.000 1.270 80 D HN 0.363 nan 8.370 nan 0.000 0.445 81 T N 1.570 116.049 114.554 -0.125 0.000 2.845 81 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 81 T C -0.812 173.774 174.700 -0.190 0.000 0.980 81 T CA -0.076 62.013 62.100 -0.018 0.000 1.071 81 T CB 0.264 69.131 68.868 -0.001 0.000 0.941 81 T HN 0.185 nan 8.240 nan 0.000 0.487 82 Y N 2.087 122.482 120.300 0.157 0.000 2.446 82 Y HA 0.559 5.108 4.550 -0.000 0.000 0.345 82 Y C 0.028 176.090 175.900 0.270 0.000 0.984 82 Y CA -1.589 56.665 58.100 0.257 0.000 1.058 82 Y CB 1.173 39.844 38.460 0.352 0.000 1.220 82 Y HN 0.375 nan 8.280 nan 0.000 0.455 83 I N 2.076 122.820 120.570 0.290 0.000 2.441 83 I HA 0.264 4.433 4.170 -0.000 0.000 0.295 83 I C -0.424 175.490 176.117 -0.338 0.000 0.994 83 I CA -0.909 60.391 61.300 -0.001 0.000 1.144 83 I CB 1.350 39.318 38.000 -0.054 0.000 1.314 83 I HN 0.648 nan 8.210 nan 0.000 0.445 84 c N 6.560 124.717 118.600 -0.737 0.000 2.225 84 c HA 0.378 4.948 4.570 -0.000 0.000 0.323 84 c C 0.314 174.017 174.090 -0.646 0.000 1.164 84 c CA -0.390 55.217 56.329 -1.203 0.000 1.565 84 c CB -0.788 40.725 42.510 -1.662 0.000 2.124 84 c HN 0.762 nan 8.230 nan 0.000 0.461 85 E N 3.811 123.620 120.200 -0.652 0.000 2.152 85 E HA 0.461 4.811 4.350 -0.000 0.000 0.285 85 E C -0.594 175.764 176.600 -0.404 0.000 1.043 85 E CA -0.106 55.986 56.400 -0.513 0.000 0.839 85 E CB 1.658 30.974 29.700 -0.640 0.000 1.069 85 E HN 0.528 nan 8.360 nan 0.000 0.399 86 V N 3.227 123.000 119.914 -0.235 0.000 2.932 86 V HA 0.095 4.214 4.120 -0.000 0.000 0.307 86 V C -0.726 175.307 176.094 -0.102 0.000 1.147 86 V CA -0.586 61.616 62.300 -0.164 0.000 0.951 86 V CB 1.675 33.401 31.823 -0.162 0.000 1.031 86 V HN 0.941 nan 8.190 nan 0.000 0.426 87 E N 3.465 123.617 120.200 -0.081 0.000 2.122 87 E HA -0.303 4.046 4.350 -0.000 0.000 0.198 87 E C 0.154 176.728 176.600 -0.042 0.000 1.352 87 E CA 1.242 57.614 56.400 -0.048 0.000 0.705 87 E CB -1.845 27.840 29.700 -0.025 0.000 1.084 87 E HN 1.161 nan 8.360 nan 0.000 0.337 88 D N -0.433 119.938 120.400 -0.047 0.000 2.699 88 D HA -0.202 4.438 4.640 -0.000 0.000 0.239 88 D C -0.615 175.656 176.300 -0.049 0.000 1.136 88 D CA 1.991 55.966 54.000 -0.042 0.000 0.668 88 D CB -0.435 40.348 40.800 -0.028 0.000 1.060 88 D HN 0.725 nan 8.370 nan 0.000 0.429 89 Q N -0.416 119.340 119.800 -0.072 0.000 2.605 89 Q HA 0.601 4.941 4.340 -0.000 0.000 0.296 89 Q C -0.482 175.451 176.000 -0.111 0.000 1.056 89 Q CA -1.016 54.742 55.803 -0.075 0.000 0.778 89 Q CB 1.890 30.588 28.738 -0.066 0.000 1.497 89 Q HN 0.001 nan 8.270 nan 0.000 0.443 90 K N 1.558 121.897 120.400 -0.102 0.000 2.756 90 K HA 0.217 4.536 4.320 -0.000 0.000 0.218 90 K C -1.413 175.121 176.600 -0.109 0.000 1.057 90 K CA -0.157 56.055 56.287 -0.126 0.000 1.056 90 K CB 1.423 33.868 32.500 -0.091 0.000 1.235 90 K HN 0.441 nan 8.250 nan 0.000 0.547 91 E N 2.567 122.676 120.200 -0.152 0.000 1.865 91 E HA 0.004 4.354 4.350 -0.000 0.000 0.269 91 E C -0.426 176.127 176.600 -0.079 0.000 1.177 91 E CA -0.058 56.280 56.400 -0.103 0.000 0.932 91 E CB 0.669 30.303 29.700 -0.111 0.000 1.066 91 E HN 0.367 nan 8.360 nan 0.000 0.405 92 E N 2.612 122.804 120.200 -0.015 0.000 2.349 92 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 92 E C -1.209 175.457 176.600 0.110 0.000 1.064 92 E CA -0.558 55.869 56.400 0.046 0.000 0.886 92 E CB 1.341 31.058 29.700 0.028 0.000 1.036 92 E HN 0.211 nan 8.360 nan 0.000 0.413 93 V N 3.232 123.253 119.914 0.178 0.000 2.950 93 V HA 0.138 4.258 4.120 -0.000 0.000 0.295 93 V C -1.531 174.694 176.094 0.219 0.000 1.297 93 V CA -0.619 61.796 62.300 0.193 0.000 0.962 93 V CB 1.973 33.937 31.823 0.234 0.000 1.081 93 V HN 0.876 nan 8.190 nan 0.000 0.432 94 Q N 4.169 124.065 119.800 0.160 0.000 2.243 94 Q HA 0.625 4.965 4.340 -0.000 0.000 0.252 94 Q C -1.492 174.604 176.000 0.161 0.000 0.909 94 Q CA -0.619 55.276 55.803 0.154 0.000 0.922 94 Q CB 1.809 30.608 28.738 0.101 0.000 1.215 94 Q HN 0.754 nan 8.270 nan 0.000 0.427 95 L N 4.812 126.151 121.223 0.192 0.000 2.325 95 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 95 L C -1.780 175.128 176.870 0.064 0.000 1.023 95 L CA -0.399 54.522 54.840 0.135 0.000 0.811 95 L CB 1.563 43.728 42.059 0.177 0.000 1.249 95 L HN 0.726 nan 8.230 nan 0.000 0.431 96 L N 5.691 126.917 121.223 0.005 0.000 2.441 96 L HA 0.536 4.875 4.340 -0.000 0.000 0.270 96 L C -1.142 175.570 176.870 -0.262 0.000 0.973 96 L CA -0.665 54.090 54.840 -0.142 0.000 0.842 96 L CB 2.109 44.142 42.059 -0.042 0.000 1.239 96 L HN 0.314 nan 8.230 nan 0.000 0.406 97 V N 3.609 123.293 119.914 -0.383 0.000 2.394 97 V HA 0.496 4.616 4.120 -0.000 0.000 0.282 97 V C -0.523 175.271 176.094 -0.499 0.000 1.031 97 V CA -0.285 61.850 62.300 -0.275 0.000 0.881 97 V CB 1.541 33.292 31.823 -0.120 0.000 0.982 97 V HN 0.350 nan 8.190 nan 0.000 0.451 98 F N 1.966 122.005 119.950 0.149 0.000 2.561 98 F HA 0.853 5.379 4.527 -0.001 0.000 0.321 98 F C 0.643 176.503 175.800 0.100 0.000 1.065 98 F CA -0.732 57.363 58.000 0.158 0.000 0.934 98 F CB 2.383 41.553 39.000 0.283 0.000 1.215 98 F HN 0.552 nan 8.300 nan 0.000 0.471 99 G N 1.958 110.832 108.800 0.123 0.000 2.687 99 G HA2 0.619 4.578 3.960 -0.000 0.000 0.301 99 G HA3 0.619 4.578 3.960 -0.000 0.000 0.301 99 G C -2.536 172.177 174.900 -0.311 0.000 1.416 99 G CA -0.567 44.451 45.100 -0.136 0.000 1.005 99 G HN 0.498 nan 8.290 nan 0.000 0.509 100 L N 2.221 123.091 121.223 -0.588 0.000 2.385 100 L HA 0.874 5.214 4.340 -0.000 0.000 0.273 100 L C 0.064 176.761 176.870 -0.288 0.000 0.990 100 L CA -0.395 54.166 54.840 -0.466 0.000 0.821 100 L CB 2.249 43.892 42.059 -0.694 0.000 1.279 100 L HN 0.766 nan 8.230 nan 0.000 0.412 101 T N 1.748 116.194 114.554 -0.180 0.000 2.933 101 T HA 0.818 5.168 4.350 -0.000 0.000 0.305 101 T C -0.517 174.110 174.700 -0.121 0.000 1.092 101 T CA -0.490 61.531 62.100 -0.132 0.000 1.008 101 T CB 1.609 70.418 68.868 -0.098 0.000 1.102 101 T HN 0.841 nan 8.240 nan 0.000 0.469 102 A N 2.427 125.172 122.820 -0.125 0.000 2.415 102 A HA 0.362 4.682 4.320 -0.000 0.000 0.309 102 A C 1.189 178.713 177.584 -0.100 0.000 1.356 102 A CA -0.759 51.194 52.037 -0.140 0.000 0.998 102 A CB -0.906 17.985 19.000 -0.181 0.000 1.145 102 A HN 0.983 nan 8.150 nan 0.000 0.545 103 N N 1.196 119.845 118.700 -0.086 0.000 2.242 103 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 103 N C 0.704 176.182 175.510 -0.053 0.000 1.005 103 N CA 1.356 54.369 53.050 -0.061 0.000 0.877 103 N CB -0.046 38.410 38.487 -0.052 0.000 0.983 103 N HN 0.714 nan 8.380 nan 0.000 0.439 104 S N -0.092 115.570 115.700 -0.063 0.000 2.718 104 S HA 0.218 4.687 4.470 -0.000 0.000 0.300 104 S C -0.592 173.983 174.600 -0.041 0.000 1.117 104 S CA -1.063 57.109 58.200 -0.047 0.000 1.002 104 S CB 2.047 65.219 63.200 -0.046 0.000 1.092 104 S HN -0.006 nan 8.310 nan 0.000 0.542 105 D N 1.498 121.887 120.400 -0.018 0.000 2.374 105 D HA 0.223 4.863 4.640 -0.000 0.000 0.240 105 D C 1.741 178.059 176.300 0.030 0.000 1.229 105 D CA 0.376 54.377 54.000 0.002 0.000 0.895 105 D CB 0.379 41.185 40.800 0.009 0.000 1.046 105 D HN 0.694 nan 8.370 nan 0.000 0.498 106 T N 2.393 116.959 114.554 0.020 0.000 2.453 106 T HA -0.411 3.939 4.350 -0.000 0.000 0.218 106 T C 1.127 175.866 174.700 0.065 0.000 1.437 106 T CA 1.717 63.834 62.100 0.028 0.000 1.049 106 T CB -1.460 67.447 68.868 0.065 0.000 0.804 106 T HN 0.609 nan 8.240 nan 0.000 0.463 107 H N 2.849 121.916 119.070 -0.006 0.000 3.991 107 H HA 0.427 4.982 4.556 -0.000 0.000 0.212 107 H C 0.194 175.529 175.328 0.011 0.000 1.175 107 H CA 0.213 56.267 56.048 0.009 0.000 1.482 107 H CB -1.142 28.627 29.762 0.011 0.000 1.690 107 H HN 0.440 nan 8.280 nan 0.000 0.673 108 L N 2.142 123.390 121.223 0.042 0.000 2.304 108 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 108 L C -0.370 176.528 176.870 0.048 0.000 1.010 108 L CA -1.340 53.525 54.840 0.042 0.000 0.813 108 L CB 1.226 43.296 42.059 0.019 0.000 1.315 108 L HN 0.207 nan 8.230 nan 0.000 0.445 109 L N 0.319 121.578 121.223 0.061 0.000 2.352 109 L HA 0.346 4.685 4.340 -0.000 0.000 0.269 109 L C 0.030 176.965 176.870 0.108 0.000 1.034 109 L CA -0.213 54.684 54.840 0.094 0.000 0.806 109 L CB 1.089 43.196 42.059 0.080 0.000 1.244 109 L HN 0.466 nan 8.230 nan 0.000 0.447 110 Q N 1.059 120.964 119.800 0.175 0.000 2.263 110 Q HA 0.342 4.682 4.340 -0.000 0.000 0.289 110 Q C 0.859 176.939 176.000 0.135 0.000 1.061 110 Q CA 1.049 56.955 55.803 0.170 0.000 0.927 110 Q CB 0.222 29.119 28.738 0.265 0.000 1.154 110 Q HN 0.922 nan 8.270 nan 0.000 0.378 111 G N 1.973 110.831 108.800 0.096 0.000 2.232 111 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.226 111 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.226 111 G C 0.058 174.988 174.900 0.051 0.000 0.996 111 G CA -0.363 44.779 45.100 0.070 0.000 0.626 111 G HN 0.543 nan 8.290 nan 0.000 0.509 112 Q N 0.792 120.622 119.800 0.051 0.000 2.212 112 Q HA 0.643 4.983 4.340 -0.000 0.000 0.238 112 Q C 0.079 176.098 176.000 0.031 0.000 0.955 112 Q CA -0.107 55.716 55.803 0.033 0.000 0.906 112 Q CB 1.273 30.028 28.738 0.028 0.000 1.215 112 Q HN 0.325 nan 8.270 nan 0.000 0.478 113 S N 0.788 116.496 115.700 0.015 0.000 2.632 113 S HA 0.479 4.949 4.470 -0.000 0.000 0.267 113 S C -0.744 173.842 174.600 -0.024 0.000 1.276 113 S CA -0.683 57.520 58.200 0.006 0.000 0.998 113 S CB 0.665 63.865 63.200 0.001 0.000 0.953 113 S HN 0.402 nan 8.310 nan 0.000 0.547 114 L N 1.886 123.082 121.223 -0.045 0.000 2.406 114 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 114 L C -0.993 175.808 176.870 -0.115 0.000 0.980 114 L CA 0.029 54.793 54.840 -0.126 0.000 0.831 114 L CB 1.586 43.496 42.059 -0.247 0.000 1.253 114 L HN 0.674 nan 8.230 nan 0.000 0.406 115 T N 6.424 120.911 114.554 -0.112 0.000 2.833 115 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 115 T C -0.312 174.325 174.700 -0.104 0.000 1.015 115 T CA -0.282 61.767 62.100 -0.084 0.000 0.963 115 T CB 0.590 69.426 68.868 -0.053 0.000 0.955 115 T HN 0.416 nan 8.240 nan 0.000 0.449 116 L N 3.411 124.573 121.223 -0.101 0.000 2.275 116 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 116 L C 0.352 177.180 176.870 -0.070 0.000 1.046 116 L CA -0.648 54.130 54.840 -0.104 0.000 0.805 116 L CB 1.008 43.005 42.059 -0.103 0.000 1.193 116 L HN 0.530 nan 8.230 nan 0.000 0.426 117 T N 3.941 118.449 114.554 -0.076 0.000 2.797 117 T HA 0.512 4.862 4.350 -0.000 0.000 0.279 117 T C -0.560 174.099 174.700 -0.068 0.000 0.991 117 T CA -0.434 61.633 62.100 -0.055 0.000 0.979 117 T CB 2.008 70.848 68.868 -0.046 0.000 0.943 117 T HN 0.210 nan 8.240 nan 0.000 0.444 118 L N 2.676 123.875 121.223 -0.039 0.000 2.322 118 L HA 0.508 4.847 4.340 -0.000 0.000 0.279 118 L C -0.112 176.778 176.870 0.033 0.000 1.036 118 L CA -0.261 54.563 54.840 -0.026 0.000 0.807 118 L CB 1.214 43.273 42.059 0.000 0.000 1.226 118 L HN 0.579 nan 8.230 nan 0.000 0.433 119 E N 2.674 122.907 120.200 0.055 0.000 2.081 119 E HA 0.413 4.763 4.350 -0.000 0.000 0.276 119 E C -1.110 175.579 176.600 0.149 0.000 0.950 119 E CA -0.282 56.158 56.400 0.068 0.000 0.776 119 E CB 1.061 30.769 29.700 0.014 0.000 1.094 119 E HN 0.690 nan 8.360 nan 0.000 0.402 120 S N 3.235 119.014 115.700 0.132 0.000 2.526 120 S HA 0.614 5.083 4.470 -0.000 0.000 0.293 120 S C -2.486 172.112 174.600 -0.003 0.000 1.092 120 S CA -1.630 56.635 58.200 0.109 0.000 0.980 120 S CB 1.857 65.269 63.200 0.354 0.000 1.048 120 S HN 0.222 nan 8.310 nan 0.000 0.483 121 P HA 0.328 nan 4.420 nan 0.000 0.271 121 P C -2.728 174.566 177.300 -0.010 0.000 1.218 121 P CA -1.131 61.930 63.100 -0.064 0.000 0.780 121 P CB -0.919 30.716 31.700 -0.109 0.000 0.901 122 P HA 0.003 nan 4.420 nan 0.000 0.266 122 P C 0.556 177.868 177.300 0.020 0.000 1.186 122 P CA 1.321 64.429 63.100 0.013 0.000 0.767 122 P CB -0.119 31.585 31.700 0.007 0.000 0.820 123 G N 1.456 110.274 108.800 0.029 0.000 2.381 123 G HA2 0.066 4.025 3.960 -0.000 0.000 0.281 123 G HA3 0.066 4.025 3.960 -0.000 0.000 0.281 123 G C -0.314 174.616 174.900 0.050 0.000 0.984 123 G CA 0.219 45.340 45.100 0.035 0.000 1.339 123 G HN 0.988 nan 8.290 nan 0.000 0.485 124 S N -1.379 114.365 115.700 0.073 0.000 2.467 124 S HA 0.531 5.001 4.470 -0.000 0.000 0.320 124 S C -0.664 174.019 174.600 0.139 0.000 0.940 124 S CA -0.020 58.249 58.200 0.115 0.000 0.896 124 S CB 0.986 64.267 63.200 0.136 0.000 1.172 124 S HN 1.244 nan 8.310 nan 0.000 0.450 125 S N 4.932 120.701 115.700 0.114 0.000 2.528 125 S HA 0.623 5.092 4.470 -0.000 0.000 0.303 125 S C -2.213 172.433 174.600 0.077 0.000 1.123 125 S CA -0.859 57.396 58.200 0.091 0.000 1.138 125 S CB 0.784 64.019 63.200 0.058 0.000 0.984 125 S HN 0.738 nan 8.310 nan 0.000 0.474 126 P HA 0.416 nan 4.420 nan 0.000 0.282 126 P C -0.892 176.381 177.300 -0.046 0.000 1.259 126 P CA -0.667 62.410 63.100 -0.039 0.000 0.826 126 P CB 1.197 32.762 31.700 -0.224 0.000 1.064 127 S N 0.499 116.162 115.700 -0.061 0.000 2.442 127 S HA 0.394 4.864 4.470 -0.000 0.000 0.297 127 S C 0.123 174.695 174.600 -0.046 0.000 1.131 127 S CA -0.547 57.632 58.200 -0.035 0.000 1.092 127 S CB 0.633 63.821 63.200 -0.020 0.000 0.998 127 S HN 0.191 nan 8.310 nan 0.000 0.478 128 V N 3.640 123.541 119.914 -0.022 0.000 2.713 128 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 128 V C -0.050 176.056 176.094 0.021 0.000 1.052 128 V CA -0.637 61.661 62.300 -0.003 0.000 0.967 128 V CB 1.644 33.470 31.823 0.005 0.000 1.019 128 V HN 0.836 nan 8.190 nan 0.000 0.459 129 Q N 2.381 122.207 119.800 0.043 0.000 2.418 129 Q HA 0.348 4.688 4.340 -0.000 0.000 0.240 129 Q C -1.948 174.103 176.000 0.085 0.000 0.859 129 Q CA -0.316 55.519 55.803 0.053 0.000 0.916 129 Q CB 1.783 30.538 28.738 0.029 0.000 1.448 129 Q HN 0.854 nan 8.270 nan 0.000 0.439 130 c N 2.338 121.015 118.600 0.127 0.000 2.397 130 c HA 0.739 5.309 4.570 -0.000 0.000 0.343 130 c C -0.110 174.056 174.090 0.126 0.000 1.188 130 c CA -0.680 55.764 56.329 0.191 0.000 1.992 130 c CB 1.378 44.092 42.510 0.340 0.000 2.358 130 c HN 0.842 nan 8.230 nan 0.000 0.518 131 R N 1.457 121.993 120.500 0.061 0.000 2.409 131 R HA 0.478 4.818 4.340 -0.000 0.000 0.313 131 R C 0.069 176.123 176.300 -0.410 0.000 0.953 131 R CA 0.186 56.211 56.100 -0.126 0.000 0.849 131 R CB 0.970 31.219 30.300 -0.086 0.000 1.171 131 R HN 0.964 nan 8.270 nan 0.000 0.458 132 S N 3.966 119.160 115.700 -0.843 0.000 2.593 132 S HA 0.274 4.744 4.470 -0.000 0.000 0.269 132 S C -1.659 172.485 174.600 -0.760 0.000 1.334 132 S CA -0.934 56.319 58.200 -1.578 0.000 1.015 132 S CB 1.161 63.408 63.200 -1.589 0.000 0.912 132 S HN 0.538 nan 8.310 nan 0.000 0.541 133 P HA -0.154 nan 4.420 nan 0.000 0.218 133 P C 1.337 178.505 177.300 -0.220 0.000 1.146 133 P CA 1.278 64.203 63.100 -0.292 0.000 0.813 133 P CB -0.055 31.537 31.700 -0.180 0.000 0.778 134 R N -1.873 118.478 120.500 -0.248 0.000 2.254 134 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 134 R C 1.315 177.521 176.300 -0.157 0.000 0.957 134 R CA 1.131 57.132 56.100 -0.164 0.000 1.024 134 R CB -0.517 29.703 30.300 -0.134 0.000 0.952 134 R HN 0.156 nan 8.270 nan 0.000 0.484 135 G N 1.273 109.947 108.800 -0.210 0.000 2.205 135 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.180 135 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.180 135 G C -0.273 174.531 174.900 -0.160 0.000 1.004 135 G CA -0.151 44.852 45.100 -0.161 0.000 0.670 135 G HN 0.319 nan 8.290 nan 0.000 0.496 136 K N 1.837 122.113 120.400 -0.207 0.000 2.447 136 K HA 0.336 4.655 4.320 -0.000 0.000 0.281 136 K C -0.004 176.510 176.600 -0.143 0.000 1.031 136 K CA 0.066 56.263 56.287 -0.150 0.000 1.019 136 K CB 0.088 32.501 32.500 -0.144 0.000 0.918 136 K HN 0.217 nan 8.250 nan 0.000 0.476 137 N N 4.137 122.803 118.700 -0.057 0.000 2.370 137 N HA 0.502 5.242 4.740 -0.000 0.000 0.303 137 N C -0.784 174.746 175.510 0.033 0.000 1.103 137 N CA -0.567 52.472 53.050 -0.018 0.000 0.848 137 N CB 1.274 39.751 38.487 -0.017 0.000 1.235 137 N HN 0.643 nan 8.380 nan 0.000 0.496 138 I N -1.277 119.333 120.570 0.067 0.000 2.656 138 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 138 I C -1.443 174.714 176.117 0.066 0.000 1.144 138 I CA -0.975 60.374 61.300 0.081 0.000 1.038 138 I CB 2.127 40.207 38.000 0.133 0.000 1.244 138 I HN 0.209 nan 8.210 nan 0.000 0.420 139 Q N 4.106 123.933 119.800 0.046 0.000 2.413 139 Q HA 0.982 5.322 4.340 -0.000 0.000 0.276 139 Q C -0.288 175.730 176.000 0.030 0.000 1.099 139 Q CA -0.772 55.051 55.803 0.034 0.000 0.814 139 Q CB 2.456 31.207 28.738 0.022 0.000 1.379 139 Q HN 1.084 nan 8.270 nan 0.000 0.436 140 G N -1.103 107.710 108.800 0.022 0.000 2.430 140 G HA2 0.508 4.467 3.960 -0.000 0.000 0.300 140 G HA3 0.508 4.467 3.960 -0.000 0.000 0.300 140 G C -0.442 174.466 174.900 0.012 0.000 1.330 140 G CA -0.234 44.877 45.100 0.018 0.000 0.813 140 G HN 0.663 nan 8.290 nan 0.000 0.487 141 G N -0.338 108.470 108.800 0.013 0.000 2.542 141 G HA2 0.293 4.253 3.960 -0.000 0.000 0.211 141 G HA3 0.293 4.253 3.960 -0.000 0.000 0.211 141 G C 1.290 176.199 174.900 0.016 0.000 1.702 141 G CA 1.238 46.347 45.100 0.015 0.000 0.935 141 G HN 0.678 nan 8.290 nan 0.000 0.509 142 K N -0.976 119.436 120.400 0.020 0.000 2.166 142 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 142 K C 0.840 177.445 176.600 0.008 0.000 1.052 142 K CA 0.586 56.886 56.287 0.022 0.000 0.969 142 K CB 0.045 32.561 32.500 0.026 0.000 0.761 142 K HN 0.356 nan 8.250 nan 0.000 0.459 143 T N -0.424 114.133 114.554 0.005 0.000 2.887 143 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 143 T C -1.590 173.111 174.700 0.002 0.000 1.021 143 T CA -0.869 61.229 62.100 -0.003 0.000 1.000 143 T CB 0.669 69.534 68.868 -0.005 0.000 1.034 143 T HN -0.090 nan 8.240 nan 0.000 0.467 144 L N 2.888 124.110 121.223 -0.003 0.000 2.410 144 L HA 0.707 5.047 4.340 -0.000 0.000 0.270 144 L C -0.189 176.683 176.870 0.005 0.000 0.983 144 L CA -0.438 54.410 54.840 0.013 0.000 0.822 144 L CB 2.327 44.404 42.059 0.030 0.000 1.285 144 L HN 0.587 nan 8.230 nan 0.000 0.409 145 S N 1.102 116.815 115.700 0.021 0.000 2.538 145 S HA 0.771 5.241 4.470 -0.000 0.000 0.288 145 S C -0.949 173.679 174.600 0.047 0.000 1.108 145 S CA -0.560 57.651 58.200 0.017 0.000 0.971 145 S CB 2.212 65.417 63.200 0.009 0.000 1.041 145 S HN 0.241 nan 8.310 nan 0.000 0.483 146 V N 3.731 123.677 119.914 0.052 0.000 2.326 146 V HA 0.230 4.350 4.120 -0.000 0.000 0.281 146 V C 1.278 177.407 176.094 0.059 0.000 1.015 146 V CA -0.384 61.971 62.300 0.091 0.000 0.823 146 V CB 0.917 32.844 31.823 0.173 0.000 1.009 146 V HN 1.063 nan 8.190 nan 0.000 0.436 147 S N 3.077 118.806 115.700 0.049 0.000 2.399 147 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 147 S C 0.738 175.362 174.600 0.040 0.000 1.022 147 S CA 0.820 59.041 58.200 0.036 0.000 0.983 147 S CB 0.018 63.236 63.200 0.030 0.000 0.803 147 S HN 0.736 nan 8.310 nan 0.000 0.480 148 Q N 0.111 119.943 119.800 0.054 0.000 2.294 148 Q HA 0.522 4.861 4.340 -0.000 0.000 0.264 148 Q C -2.014 174.033 176.000 0.078 0.000 0.992 148 Q CA -0.795 55.043 55.803 0.057 0.000 0.747 148 Q CB 1.237 30.005 28.738 0.049 0.000 1.262 148 Q HN 0.290 nan 8.270 nan 0.000 0.452 149 L N 3.734 125.008 121.223 0.085 0.000 2.331 149 L HA 0.299 4.638 4.340 -0.000 0.000 0.278 149 L C -0.125 176.804 176.870 0.098 0.000 1.106 149 L CA 0.528 55.436 54.840 0.113 0.000 0.824 149 L CB 1.009 43.132 42.059 0.106 0.000 1.142 149 L HN 0.606 nan 8.230 nan 0.000 0.443 150 E N 2.583 122.839 120.200 0.095 0.000 2.250 150 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 150 E C 0.691 177.321 176.600 0.050 0.000 1.018 150 E CA -0.684 55.751 56.400 0.059 0.000 0.873 150 E CB 1.406 31.126 29.700 0.034 0.000 1.134 150 E HN 0.486 nan 8.360 nan 0.000 0.403 151 L N 1.879 123.110 121.223 0.013 0.000 2.079 151 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 151 L C 1.599 178.465 176.870 -0.007 0.000 1.081 151 L CA 1.976 56.809 54.840 -0.013 0.000 0.752 151 L CB -0.347 41.667 42.059 -0.074 0.000 0.896 151 L HN 0.366 nan 8.230 nan 0.000 0.433 152 Q N -0.261 119.531 119.800 -0.014 0.000 2.541 152 Q HA -0.097 4.243 4.340 -0.000 0.000 0.215 152 Q C 1.413 177.399 176.000 -0.023 0.000 0.977 152 Q CA 0.924 56.711 55.803 -0.026 0.000 0.934 152 Q CB -0.335 28.378 28.738 -0.041 0.000 0.988 152 Q HN 0.561 nan 8.270 nan 0.000 0.521 153 D N -0.875 119.544 120.400 0.031 0.000 2.348 153 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 153 D C 0.032 176.454 176.300 0.203 0.000 0.998 153 D CA 0.190 54.244 54.000 0.089 0.000 0.873 153 D CB 0.175 41.134 40.800 0.266 0.000 0.925 153 D HN 0.032 nan 8.370 nan 0.000 0.524 154 S N -0.052 115.721 115.700 0.121 0.000 2.537 154 S HA 0.411 4.880 4.470 -0.000 0.000 0.286 154 S C 0.521 175.186 174.600 0.109 0.000 1.299 154 S CA 0.534 58.801 58.200 0.113 0.000 1.067 154 S CB 0.336 63.556 63.200 0.033 0.000 0.864 154 S HN 0.467 nan 8.310 nan 0.000 0.494 155 G N 3.322 112.217 108.800 0.159 0.000 2.315 155 G HA2 0.018 3.978 3.960 -0.000 0.000 0.296 155 G HA3 0.018 3.978 3.960 -0.000 0.000 0.296 155 G C -0.819 174.227 174.900 0.244 0.000 1.289 155 G CA -0.548 44.633 45.100 0.134 0.000 0.996 155 G HN 0.739 nan 8.290 nan 0.000 0.487 156 T N 0.977 115.635 114.554 0.173 0.000 2.794 156 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 156 T C -0.665 174.194 174.700 0.266 0.000 0.949 156 T CA 0.443 62.672 62.100 0.215 0.000 1.101 156 T CB 0.528 69.466 68.868 0.117 0.000 0.905 156 T HN 0.439 nan 8.240 nan 0.000 0.516 157 W N 1.842 123.155 121.300 0.023 0.000 2.512 157 W HA 0.482 5.142 4.660 -0.000 0.000 0.335 157 W C 0.291 176.834 176.519 0.039 0.000 1.088 157 W CA -0.685 56.675 57.345 0.026 0.000 1.236 157 W CB 0.964 30.439 29.460 0.026 0.000 1.307 157 W HN 0.399 nan 8.180 nan 0.000 0.567 158 T N 2.800 117.490 114.554 0.226 0.000 2.786 158 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 158 T C -0.794 174.012 174.700 0.176 0.000 0.992 158 T CA -0.392 61.803 62.100 0.157 0.000 0.954 158 T CB 0.452 69.359 68.868 0.066 0.000 0.934 158 T HN 0.298 nan 8.240 nan 0.000 0.440 159 c N 2.750 121.471 118.600 0.202 0.000 2.493 159 c HA 0.845 5.415 4.570 -0.000 0.000 0.326 159 c C 0.402 174.583 174.090 0.151 0.000 1.200 159 c CA -0.664 55.790 56.329 0.209 0.000 1.739 159 c CB 1.508 44.190 42.510 0.285 0.000 2.300 159 c HN 0.866 nan 8.230 nan 0.000 0.500 160 T N 1.894 116.508 114.554 0.100 0.000 2.879 160 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 160 T C -0.731 173.973 174.700 0.008 0.000 0.993 160 T CA -0.314 61.798 62.100 0.021 0.000 0.975 160 T CB 1.434 70.299 68.868 -0.006 0.000 0.981 160 T HN 0.419 nan 8.240 nan 0.000 0.439 161 V N 4.365 124.250 119.914 -0.049 0.000 2.398 161 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 161 V C -0.214 175.781 176.094 -0.165 0.000 1.026 161 V CA -0.860 61.353 62.300 -0.145 0.000 0.868 161 V CB 1.639 33.284 31.823 -0.296 0.000 0.982 161 V HN 0.742 nan 8.190 nan 0.000 0.443 162 L N 4.955 126.094 121.223 -0.139 0.000 2.280 162 L HA 0.756 5.095 4.340 -0.000 0.000 0.287 162 L C -0.661 176.163 176.870 -0.076 0.000 1.023 162 L CA -0.196 54.594 54.840 -0.082 0.000 0.819 162 L CB 1.425 43.459 42.059 -0.043 0.000 1.212 162 L HN 0.802 nan 8.230 nan 0.000 0.420 163 Q N 3.528 123.313 119.800 -0.025 0.000 2.309 163 Q HA 0.318 4.658 4.340 -0.000 0.000 0.273 163 Q C -0.405 175.638 176.000 0.072 0.000 1.040 163 Q CA -0.407 55.427 55.803 0.051 0.000 0.834 163 Q CB 1.789 30.622 28.738 0.158 0.000 1.345 163 Q HN 0.665 nan 8.270 nan 0.000 0.414 164 N N 3.408 122.151 118.700 0.072 0.000 2.701 164 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 164 N C -0.796 174.741 175.510 0.045 0.000 1.046 164 N CA 1.331 54.418 53.050 0.062 0.000 0.733 164 N CB -0.447 38.086 38.487 0.078 0.000 0.973 164 N HN 0.700 nan 8.380 nan 0.000 0.541 165 Q N -5.402 114.418 119.800 0.032 0.000 2.305 165 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 165 Q C -0.154 175.857 176.000 0.017 0.000 0.663 165 Q CA 1.732 57.547 55.803 0.021 0.000 1.389 165 Q CB -1.476 27.274 28.738 0.021 0.000 1.566 165 Q HN 0.610 nan 8.270 nan 0.000 0.755 166 K N 1.334 121.749 120.400 0.025 0.000 2.267 166 K HA 0.717 5.036 4.320 -0.000 0.000 0.236 166 K C 0.223 176.823 176.600 -0.000 0.000 1.030 166 K CA -0.399 55.901 56.287 0.021 0.000 0.930 166 K CB 1.078 33.605 32.500 0.045 0.000 1.182 166 K HN 0.227 nan 8.250 nan 0.000 0.474 167 K N -1.795 118.597 120.400 -0.013 0.000 2.568 167 K HA 0.660 4.980 4.320 -0.000 0.000 0.273 167 K C -1.372 175.183 176.600 -0.075 0.000 0.951 167 K CA -1.051 55.206 56.287 -0.050 0.000 0.854 167 K CB 1.509 33.978 32.500 -0.052 0.000 1.424 167 K HN 0.274 nan 8.250 nan 0.000 0.427 168 V N -2.338 117.492 119.914 -0.140 0.000 2.925 168 V HA 0.563 4.682 4.120 -0.000 0.000 0.311 168 V C -0.842 175.009 176.094 -0.404 0.000 1.104 168 V CA -0.924 61.223 62.300 -0.254 0.000 0.954 168 V CB 1.821 33.476 31.823 -0.279 0.000 1.022 168 V HN 0.930 nan 8.190 nan 0.000 0.427 169 E N 1.663 121.598 120.200 -0.442 0.000 2.191 169 E HA 0.651 5.001 4.350 -0.000 0.000 0.278 169 E C -1.921 174.353 176.600 -0.544 0.000 0.972 169 E CA -0.534 55.646 56.400 -0.367 0.000 0.804 169 E CB 1.956 31.560 29.700 -0.160 0.000 1.110 169 E HN 0.641 nan 8.360 nan 0.000 0.394 170 F N 2.461 122.432 119.950 0.035 0.000 2.507 170 F HA 0.314 4.841 4.527 -0.000 0.000 0.328 170 F C 0.038 175.874 175.800 0.060 0.000 1.136 170 F CA -1.028 56.998 58.000 0.044 0.000 0.930 170 F CB 1.285 40.310 39.000 0.042 0.000 1.166 170 F HN -0.003 nan 8.300 nan 0.000 0.436 171 K N 5.274 125.813 120.400 0.232 0.000 2.266 171 K HA 0.422 4.742 4.320 -0.000 0.000 0.274 171 K C -0.652 176.045 176.600 0.163 0.000 1.090 171 K CA -0.267 56.123 56.287 0.172 0.000 0.925 171 K CB 1.083 33.652 32.500 0.114 0.000 1.225 171 K HN 0.422 nan 8.250 nan 0.000 0.458 172 I N 2.507 123.178 120.570 0.169 0.000 2.339 172 I HA 0.189 4.358 4.170 -0.000 0.000 0.290 172 I C 0.207 176.384 176.117 0.099 0.000 0.994 172 I CA -0.846 60.508 61.300 0.089 0.000 1.191 172 I CB 1.305 39.307 38.000 0.003 0.000 1.343 172 I HN 0.305 nan 8.210 nan 0.000 0.458 173 D N 6.145 126.585 120.400 0.066 0.000 2.302 173 D HA 0.521 5.160 4.640 -0.000 0.000 0.248 173 D C -0.130 176.184 176.300 0.023 0.000 1.094 173 D CA 0.103 54.151 54.000 0.081 0.000 0.897 173 D CB 1.408 42.249 40.800 0.068 0.000 1.200 173 D HN 0.129 nan 8.370 nan 0.000 0.429 174 I N 1.548 122.156 120.570 0.063 0.000 2.865 174 I HA 0.390 4.559 4.170 -0.000 0.000 0.302 174 I C -0.741 175.401 176.117 0.042 0.000 1.140 174 I CA -0.885 60.414 61.300 -0.002 0.000 1.021 174 I CB 2.007 39.949 38.000 -0.098 0.000 1.233 174 I HN 0.043 nan 8.210 nan 0.000 0.427 175 V N 4.964 124.868 119.914 -0.017 0.000 2.524 175 V HA 0.457 4.577 4.120 -0.000 0.000 0.297 175 V C -0.311 175.725 176.094 -0.096 0.000 1.035 175 V CA -0.695 61.553 62.300 -0.087 0.000 0.867 175 V CB 2.150 33.823 31.823 -0.250 0.000 1.004 175 V HN 0.416 nan 8.190 nan 0.000 0.426 176 V N 5.659 125.547 119.914 -0.043 0.000 2.483 176 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 176 V C -0.270 175.800 176.094 -0.040 0.000 1.035 176 V CA -0.690 61.603 62.300 -0.011 0.000 0.896 176 V CB 1.785 33.633 31.823 0.041 0.000 0.986 176 V HN 0.602 nan 8.190 nan 0.000 0.447 177 L N 3.889 125.109 121.223 -0.005 0.000 2.312 177 L HA 0.703 5.042 4.340 -0.000 0.000 0.281 177 L C 0.630 177.533 176.870 0.056 0.000 1.070 177 L CA 0.476 55.326 54.840 0.016 0.000 0.805 177 L CB 1.256 43.351 42.059 0.061 0.000 1.174 177 L HN 0.837 nan 8.230 nan 0.000 0.434 178 A N 3.093 125.908 122.820 -0.009 0.000 2.246 178 A HA 0.865 5.184 4.320 -0.000 0.000 0.291 178 A C -0.695 176.893 177.584 0.007 0.000 1.103 178 A CA -0.172 51.784 52.037 -0.134 0.000 0.844 178 A CB 0.510 19.424 19.000 -0.144 0.000 1.136 178 A HN 0.611 nan 8.150 nan 0.000 0.500 179 F N -2.963 116.990 119.950 0.005 0.000 2.779 179 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 179 F C -0.860 174.944 175.800 0.006 0.000 1.164 179 F CA -1.132 56.872 58.000 0.007 0.000 0.924 179 F CB 0.890 39.895 39.000 0.008 0.000 1.348 179 F HN 0.424 nan 8.300 nan 0.000 0.467 180 Q N 1.360 121.355 119.800 0.325 0.000 2.297 180 Q HA 0.480 4.819 4.340 -0.000 0.000 0.268 180 Q C -0.685 175.460 176.000 0.241 0.000 1.045 180 Q CA -0.999 54.922 55.803 0.196 0.000 0.861 180 Q CB 2.379 31.180 28.738 0.105 0.000 1.344 180 Q HN 0.524 nan 8.270 nan 0.000 0.452 181 K N 0.000 120.492 120.400 0.153 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.361 56.287 0.123 0.000 0.838 181 K CB 0.000 32.555 32.500 0.092 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543