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 7msf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N -0.515 115.236 115.700 0.085 0.000 2.740 2 S HA 0.291 4.761 4.470 0.000 0.000 0.320 2 S C -0.581 174.103 174.600 0.140 0.000 0.781 2 S CA 0.307 58.578 58.200 0.118 0.000 0.746 2 S CB -0.152 63.122 63.200 0.124 0.000 0.982 2 S HN 1.961 nan 8.310 nan 0.000 0.525 3 N N 3.218 122.008 118.700 0.150 0.000 2.398 3 N HA 0.108 4.848 4.740 0.000 0.000 0.188 3 N C 0.039 175.722 175.510 0.289 0.000 1.122 3 N CA -0.073 53.075 53.050 0.164 0.000 0.866 3 N CB -0.151 38.399 38.487 0.105 0.000 0.970 3 N HN 0.423 nan 8.380 nan 0.000 0.462 4 F N 3.255 123.261 119.950 0.093 0.000 2.661 4 F HA 0.299 4.826 4.527 0.000 0.000 0.356 4 F C 0.211 176.080 175.800 0.115 0.000 1.244 4 F CA -1.124 56.908 58.000 0.052 0.000 1.290 4 F CB -1.134 37.781 39.000 -0.143 0.000 1.677 4 F HN -0.000 nan 8.300 nan 0.000 0.649 5 T N 0.802 115.681 114.554 0.542 0.000 2.930 5 T HA 0.440 4.790 4.350 0.000 0.000 0.290 5 T C -0.341 174.714 174.700 0.592 0.000 1.052 5 T CA -1.027 61.299 62.100 0.377 0.000 1.017 5 T CB 2.049 71.070 68.868 0.256 0.000 1.137 5 T HN 0.503 nan 8.240 nan 0.000 0.511 6 Q N 0.923 120.946 119.800 0.372 0.000 2.417 6 Q HA 0.539 4.879 4.340 0.000 0.000 0.241 6 Q C -1.095 175.116 176.000 0.352 0.000 1.008 6 Q CA -0.717 55.298 55.803 0.354 0.000 0.901 6 Q CB 0.425 29.246 28.738 0.139 0.000 1.259 6 Q HN 0.781 nan 8.270 nan 0.000 0.489 7 F N -1.953 118.026 119.950 0.048 0.000 2.686 7 F HA 0.558 5.085 4.527 0.000 0.000 0.311 7 F C -1.753 174.004 175.800 -0.071 0.000 1.128 7 F CA -1.480 56.501 58.000 -0.033 0.000 0.946 7 F CB 0.821 39.767 39.000 -0.091 0.000 1.336 7 F HN 0.235 nan 8.300 nan 0.000 0.457 8 V N 3.363 123.306 119.914 0.048 0.000 2.389 8 V HA 0.109 4.229 4.120 0.000 0.000 0.264 8 V C 0.744 176.814 176.094 -0.041 0.000 1.049 8 V CA -0.122 62.130 62.300 -0.080 0.000 0.932 8 V CB 0.656 32.465 31.823 -0.024 0.000 1.011 8 V HN 0.887 nan 8.190 nan 0.000 0.475 9 L N 6.678 127.749 121.223 -0.254 0.000 2.095 9 L HA 0.171 4.511 4.340 0.000 0.000 0.204 9 L C 0.726 177.539 176.870 -0.095 0.000 1.080 9 L CA 1.778 56.528 54.840 -0.151 0.000 0.759 9 L CB 0.460 42.334 42.059 -0.307 0.000 0.914 9 L HN 0.446 nan 8.230 nan 0.000 0.439 10 V N 0.972 120.786 119.914 -0.167 0.000 2.409 10 V HA 0.299 4.419 4.120 0.000 0.000 0.290 10 V C -1.071 174.968 176.094 -0.091 0.000 1.017 10 V CA -0.952 61.278 62.300 -0.117 0.000 0.841 10 V CB 1.188 32.914 31.823 -0.163 0.000 1.003 10 V HN 0.064 nan 8.190 nan 0.000 0.426 11 D N 3.984 124.356 120.400 -0.048 0.000 2.380 11 D HA 0.211 4.851 4.640 0.000 0.000 0.230 11 D C 0.346 176.628 176.300 -0.030 0.000 1.154 11 D CA 0.027 54.005 54.000 -0.037 0.000 0.859 11 D CB 0.798 41.586 40.800 -0.019 0.000 1.045 11 D HN 0.406 nan 8.370 nan 0.000 0.495 12 N N 2.385 121.064 118.700 -0.035 0.000 2.328 12 N HA 0.220 4.960 4.740 0.000 0.000 0.247 12 N C 0.469 175.967 175.510 -0.020 0.000 1.165 12 N CA 0.085 53.120 53.050 -0.025 0.000 0.873 12 N CB 0.800 39.270 38.487 -0.029 0.000 1.125 12 N HN 0.660 nan 8.380 nan 0.000 0.513 13 G N 0.210 108.999 108.800 -0.019 0.000 2.289 13 G HA2 -0.192 3.768 3.960 0.000 0.000 0.280 13 G HA3 -0.192 3.768 3.960 0.000 0.000 0.280 13 G C 1.034 175.924 174.900 -0.016 0.000 1.089 13 G CA 0.494 45.586 45.100 -0.015 0.000 0.939 13 G HN 0.663 nan 8.290 nan 0.000 0.499 14 G N -1.535 107.253 108.800 -0.021 0.000 2.377 14 G HA2 -0.012 3.948 3.960 0.000 0.000 0.250 14 G HA3 -0.012 3.948 3.960 0.000 0.000 0.250 14 G C 0.879 175.765 174.900 -0.024 0.000 1.039 14 G CA 1.599 46.687 45.100 -0.021 0.000 0.625 14 G HN 2.608 nan 8.290 nan 0.000 0.526 15 T N -2.707 111.834 114.554 -0.022 0.000 2.809 15 T HA 0.666 5.016 4.350 0.000 0.000 0.296 15 T C 1.077 175.761 174.700 -0.026 0.000 1.015 15 T CA 0.669 62.755 62.100 -0.022 0.000 0.954 15 T CB 1.278 70.137 68.868 -0.016 0.000 0.950 15 T HN 2.185 nan 8.240 nan 0.000 0.450 16 G N 2.482 111.262 108.800 -0.033 0.000 2.134 16 G HA2 -0.174 3.786 3.960 0.000 0.000 0.209 16 G HA3 -0.174 3.786 3.960 0.000 0.000 0.209 16 G C -0.377 174.487 174.900 -0.059 0.000 0.993 16 G CA -0.500 44.578 45.100 -0.037 0.000 0.669 16 G HN 0.782 nan 8.290 nan 0.000 0.519 17 D N 0.197 120.557 120.400 -0.067 0.000 2.425 17 D HA 0.414 5.054 4.640 0.000 0.000 0.247 17 D C 0.638 176.851 176.300 -0.145 0.000 1.147 17 D CA 0.179 54.123 54.000 -0.094 0.000 0.879 17 D CB 1.640 42.395 40.800 -0.076 0.000 1.179 17 D HN 0.140 nan 8.370 nan 0.000 0.456 18 V N 3.281 123.062 119.914 -0.222 0.000 2.383 18 V HA 0.295 4.415 4.120 0.000 0.000 0.275 18 V C 0.537 176.433 176.094 -0.331 0.000 1.036 18 V CA -0.267 61.820 62.300 -0.354 0.000 0.889 18 V CB 1.478 32.892 31.823 -0.683 0.000 0.985 18 V HN 0.489 nan 8.190 nan 0.000 0.459 19 T N 4.673 119.061 114.554 -0.277 0.000 2.856 19 T HA 0.650 5.000 4.350 0.000 0.000 0.283 19 T C -0.356 174.175 174.700 -0.282 0.000 1.008 19 T CA -0.434 61.504 62.100 -0.270 0.000 0.997 19 T CB 1.773 70.544 68.868 -0.161 0.000 0.992 19 T HN 0.646 nan 8.240 nan 0.000 0.454 20 V N 0.060 119.734 119.914 -0.400 0.000 2.628 20 V HA 1.037 5.157 4.120 0.000 0.000 0.306 20 V C -0.356 175.699 176.094 -0.064 0.000 1.045 20 V CA -1.180 60.966 62.300 -0.257 0.000 0.905 20 V CB 1.223 32.821 31.823 -0.374 0.000 0.997 20 V HN 1.080 nan 8.190 nan 0.000 0.436 21 A N 4.130 127.018 122.820 0.113 0.000 2.413 21 A HA 1.003 5.323 4.320 0.000 0.000 0.307 21 A C -3.043 174.589 177.584 0.079 0.000 1.087 21 A CA -2.241 49.893 52.037 0.162 0.000 0.750 21 A CB 1.752 20.765 19.000 0.022 0.000 1.296 21 A HN 0.733 nan 8.150 nan 0.000 0.423 22 P HA 0.046 nan 4.420 nan 0.000 0.262 22 P C 0.502 177.558 177.300 -0.408 0.000 1.182 22 P CA 0.771 63.428 63.100 -0.738 0.000 0.761 22 P CB 0.735 31.640 31.700 -1.326 0.000 0.795 23 S N 0.736 116.266 115.700 -0.283 0.000 2.651 23 S HA 0.240 4.710 4.470 0.000 0.000 0.259 23 S C 0.334 174.891 174.600 -0.072 0.000 1.073 23 S CA -0.162 57.963 58.200 -0.125 0.000 1.090 23 S CB 0.099 63.285 63.200 -0.023 0.000 1.042 23 S HN 0.454 nan 8.310 nan 0.000 0.581 24 N N -0.506 118.169 118.700 -0.043 0.000 3.171 24 N HA 0.376 5.116 4.740 0.000 0.000 0.239 24 N C -2.126 173.520 175.510 0.227 0.000 1.275 24 N CA -0.460 52.636 53.050 0.076 0.000 0.920 24 N CB 1.267 39.802 38.487 0.080 0.000 1.554 24 N HN 0.028 nan 8.380 nan 0.000 0.504 25 F N 0.963 120.969 119.950 0.093 0.000 2.901 25 F HA 0.530 5.057 4.527 0.000 0.000 0.329 25 F C 0.133 175.958 175.800 0.041 0.000 1.185 25 F CA -0.392 57.670 58.000 0.103 0.000 1.114 25 F CB -0.156 38.957 39.000 0.188 0.000 1.199 25 F HN 0.561 nan 8.300 nan 0.000 0.513 26 A N 1.058 124.013 122.820 0.226 0.000 2.511 26 A HA 0.273 4.593 4.320 0.000 0.000 0.242 26 A C 0.950 178.588 177.584 0.088 0.000 1.069 26 A CA 0.495 52.592 52.037 0.100 0.000 0.763 26 A CB -0.151 18.894 19.000 0.075 0.000 1.001 26 A HN 0.485 nan 8.150 nan 0.000 0.498 27 N N 0.644 119.357 118.700 0.022 0.000 2.725 27 N HA -0.215 4.525 4.740 0.000 0.000 0.249 27 N C 0.859 176.389 175.510 0.033 0.000 1.103 27 N CA 1.872 54.932 53.050 0.016 0.000 0.707 27 N CB -1.533 36.974 38.487 0.034 0.000 1.043 27 N HN 2.099 nan 8.380 nan 0.000 0.553 28 G N -1.611 107.192 108.800 0.005 0.000 2.203 28 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 28 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 28 G C -0.002 175.061 174.900 0.272 0.000 1.012 28 G CA 0.527 45.667 45.100 0.067 0.000 0.749 28 G HN 0.502 nan 8.290 nan 0.000 0.512 29 V N 0.785 120.876 119.914 0.295 0.000 2.304 29 V HA 0.715 4.835 4.120 0.000 0.000 0.278 29 V C 0.788 176.964 176.094 0.137 0.000 1.018 29 V CA -0.580 61.838 62.300 0.197 0.000 0.814 29 V CB 1.101 33.005 31.823 0.135 0.000 1.021 29 V HN 0.987 nan 8.190 nan 0.000 0.440 30 A N 4.386 127.108 122.820 -0.164 0.000 2.477 30 A HA 0.527 4.847 4.320 0.000 0.000 0.246 30 A C 0.161 177.586 177.584 -0.265 0.000 1.078 30 A CA 0.073 51.674 52.037 -0.726 0.000 0.770 30 A CB 0.327 18.462 19.000 -1.442 0.000 1.011 30 A HN 0.847 nan 8.150 nan 0.000 0.494 31 E N 2.594 122.691 120.200 -0.170 0.000 2.314 31 E HA 0.454 4.804 4.350 0.000 0.000 0.272 31 E C -1.615 175.034 176.600 0.081 0.000 0.884 31 E CA -0.540 55.922 56.400 0.104 0.000 0.753 31 E CB 1.284 31.061 29.700 0.129 0.000 1.213 31 E HN 0.769 nan 8.360 nan 0.000 0.432 32 W N 4.980 126.390 121.300 0.183 0.000 2.844 32 W HA 0.582 5.242 4.660 0.000 0.000 0.340 32 W C -0.108 176.443 176.519 0.053 0.000 1.093 32 W CA -0.833 56.586 57.345 0.124 0.000 1.212 32 W CB 1.800 31.338 29.460 0.130 0.000 1.422 32 W HN 0.481 nan 8.180 nan 0.000 0.515 33 I N -0.629 120.080 120.570 0.231 0.000 3.006 33 I HA 0.523 4.693 4.170 0.000 0.000 0.306 33 I C -0.035 176.125 176.117 0.072 0.000 1.250 33 I CA -0.905 60.478 61.300 0.138 0.000 0.996 33 I CB 1.931 39.991 38.000 0.100 0.000 1.261 33 I HN 0.227 nan 8.210 nan 0.000 0.442 34 S N 1.895 117.636 115.700 0.068 0.000 2.603 34 S HA 0.227 4.697 4.470 0.000 0.000 0.268 34 S C 0.441 175.053 174.600 0.020 0.000 1.317 34 S CA -0.552 57.658 58.200 0.016 0.000 1.012 34 S CB 1.407 64.642 63.200 0.059 0.000 0.926 34 S HN 0.685 nan 8.310 nan 0.000 0.539 35 S N 1.966 117.661 115.700 -0.008 0.000 4.027 35 S HA 0.201 4.671 4.470 0.000 0.000 0.188 35 S C -0.409 174.195 174.600 0.005 0.000 1.230 35 S CA -0.365 57.831 58.200 -0.006 0.000 0.920 35 S CB -1.935 61.254 63.200 -0.020 0.000 1.577 35 S HN 0.712 nan 8.310 nan 0.000 0.445 36 N N -0.178 118.532 118.700 0.017 0.000 3.102 36 N HA 0.408 5.148 4.740 0.000 0.000 0.299 36 N C -1.035 174.480 175.510 0.010 0.000 1.482 36 N CA -0.881 52.179 53.050 0.016 0.000 0.785 36 N CB 1.073 39.579 38.487 0.032 0.000 1.680 36 N HN 0.285 nan 8.380 nan 0.000 0.594 37 S N -0.221 115.481 115.700 0.002 0.000 2.564 37 S HA 0.204 4.674 4.470 0.000 0.000 0.278 37 S C 1.102 175.704 174.600 0.003 0.000 1.333 37 S CA -0.253 57.947 58.200 -0.000 0.000 1.048 37 S CB 1.278 64.474 63.200 -0.007 0.000 0.900 37 S HN 0.565 nan 8.310 nan 0.000 0.505 38 R N 2.069 122.573 120.500 0.007 0.000 2.185 38 R HA -0.123 4.217 4.340 0.000 0.000 0.247 38 R C 2.437 178.740 176.300 0.005 0.000 1.159 38 R CA 2.040 58.148 56.100 0.013 0.000 0.988 38 R CB -0.914 29.396 30.300 0.017 0.000 0.871 38 R HN 0.912 nan 8.270 nan 0.000 0.458 39 S N -1.241 114.456 115.700 -0.005 0.000 2.461 39 S HA -0.061 4.409 4.470 0.000 0.000 0.228 39 S C 1.338 175.912 174.600 -0.042 0.000 1.005 39 S CA 0.555 58.745 58.200 -0.016 0.000 0.942 39 S CB 0.132 63.324 63.200 -0.015 0.000 0.776 39 S HN 0.439 nan 8.310 nan 0.000 0.514 40 Q N 0.487 120.260 119.800 -0.045 0.000 2.159 40 Q HA 0.505 4.845 4.340 0.000 0.000 0.217 40 Q C 0.136 176.093 176.000 -0.071 0.000 0.818 40 Q CA -0.135 55.621 55.803 -0.079 0.000 1.008 40 Q CB 1.101 29.800 28.738 -0.065 0.000 1.148 40 Q HN 0.640 nan 8.270 nan 0.000 0.491 41 A N 0.352 123.154 122.820 -0.030 0.000 2.322 41 A HA 0.384 4.704 4.320 0.000 0.000 0.269 41 A C -0.955 176.633 177.584 0.008 0.000 1.094 41 A CA -0.230 51.825 52.037 0.030 0.000 0.807 41 A CB 0.225 19.256 19.000 0.052 0.000 1.047 41 A HN 0.195 nan 8.150 nan 0.000 0.487 42 Y N 0.673 120.947 120.300 -0.044 0.000 2.309 42 Y HA 0.417 4.967 4.550 0.000 0.000 0.327 42 Y C 0.738 176.635 175.900 -0.005 0.000 1.172 42 Y CA 0.791 58.864 58.100 -0.045 0.000 1.280 42 Y CB 1.044 39.466 38.460 -0.063 0.000 1.234 42 Y HN 0.648 nan 8.280 nan 0.000 0.512 43 K N 2.253 122.741 120.400 0.146 0.000 2.443 43 K HA 0.726 5.046 4.320 0.000 0.000 0.252 43 K C -2.118 174.590 176.600 0.180 0.000 0.933 43 K CA -0.638 55.743 56.287 0.156 0.000 0.792 43 K CB 1.504 34.077 32.500 0.121 0.000 1.185 43 K HN 0.477 nan 8.250 nan 0.000 0.425 44 V N 2.998 123.063 119.914 0.251 0.000 2.577 44 V HA 0.445 4.565 4.120 0.000 0.000 0.303 44 V C -0.454 175.895 176.094 0.426 0.000 1.042 44 V CA -0.665 61.797 62.300 0.270 0.000 0.872 44 V CB 1.769 33.706 31.823 0.191 0.000 0.998 44 V HN 1.005 nan 8.190 nan 0.000 0.423 45 T N 0.685 115.432 114.554 0.322 0.000 2.916 45 T HA 0.789 5.139 4.350 0.000 0.000 0.292 45 T C -0.819 174.050 174.700 0.282 0.000 1.055 45 T CA -0.793 61.504 62.100 0.329 0.000 1.009 45 T CB 1.888 70.885 68.868 0.214 0.000 1.118 45 T HN 0.938 nan 8.240 nan 0.000 0.497 46 C N 2.169 121.627 119.300 0.263 0.000 3.090 46 C HA 0.900 5.360 4.460 0.000 0.000 0.347 46 C C -1.120 173.947 174.990 0.129 0.000 1.147 46 C CA 0.211 59.349 59.018 0.201 0.000 1.305 46 C CB 0.655 28.545 27.740 0.249 0.000 1.692 46 C HN 1.572 nan 8.230 nan 0.000 0.506 47 S N 3.549 119.321 115.700 0.120 0.000 2.547 47 S HA 0.849 5.319 4.470 0.000 0.000 0.270 47 S C -1.420 173.173 174.600 -0.012 0.000 1.150 47 S CA -0.571 57.670 58.200 0.069 0.000 0.850 47 S CB 1.181 64.421 63.200 0.068 0.000 1.118 47 S HN 1.523 nan 8.310 nan 0.000 0.461 48 V N 1.285 121.132 119.914 -0.111 0.000 2.735 48 V HA 0.903 5.023 4.120 0.000 0.000 0.310 48 V C -0.177 175.800 176.094 -0.195 0.000 1.061 48 V CA -0.882 61.221 62.300 -0.329 0.000 0.913 48 V CB 1.466 32.960 31.823 -0.548 0.000 1.005 48 V HN 1.245 nan 8.190 nan 0.000 0.428 49 R N 2.406 122.788 120.500 -0.196 0.000 2.707 49 R HA 0.579 4.919 4.340 0.000 0.000 0.272 49 R C -1.262 174.968 176.300 -0.116 0.000 1.011 49 R CA -0.855 55.175 56.100 -0.118 0.000 0.893 49 R CB 2.089 32.348 30.300 -0.069 0.000 1.233 49 R HN 0.621 nan 8.270 nan 0.000 0.464 50 Q N 1.977 121.725 119.800 -0.088 0.000 2.553 50 Q HA 0.114 4.454 4.340 0.000 0.000 0.221 50 Q C 0.554 176.522 176.000 -0.053 0.000 1.219 50 Q CA 0.148 55.906 55.803 -0.076 0.000 0.955 50 Q CB 0.877 29.574 28.738 -0.068 0.000 1.399 50 Q HN 0.813 nan 8.270 nan 0.000 0.551 51 S N 1.395 117.067 115.700 -0.046 0.000 2.365 51 S HA -0.175 4.295 4.470 0.000 0.000 0.221 51 S C 1.131 175.720 174.600 -0.018 0.000 1.037 51 S CA 1.129 59.313 58.200 -0.026 0.000 1.060 51 S CB -0.442 62.749 63.200 -0.015 0.000 0.974 51 S HN 0.596 nan 8.310 nan 0.000 0.427 52 S N 0.073 115.763 115.700 -0.017 0.000 2.748 52 S HA 0.776 5.246 4.470 0.000 0.000 0.299 52 S C 1.128 175.716 174.600 -0.019 0.000 1.119 52 S CA -0.243 57.951 58.200 -0.009 0.000 0.997 52 S CB 1.073 64.276 63.200 0.005 0.000 1.223 52 S HN 0.710 nan 8.310 nan 0.000 0.541 53 A N -0.234 122.579 122.820 -0.010 0.000 2.066 53 A HA 0.153 4.473 4.320 0.000 0.000 0.218 53 A C 1.719 179.278 177.584 -0.042 0.000 1.157 53 A CA 0.828 52.853 52.037 -0.019 0.000 0.670 53 A CB -0.555 18.445 19.000 0.000 0.000 0.804 53 A HN 0.814 nan 8.150 nan 0.000 0.453 54 Q N -0.853 118.929 119.800 -0.030 0.000 2.139 54 Q HA 0.227 4.567 4.340 0.000 0.000 0.219 54 Q C -0.985 174.968 176.000 -0.080 0.000 0.805 54 Q CA -0.193 55.565 55.803 -0.076 0.000 1.024 54 Q CB 0.449 29.223 28.738 0.060 0.000 1.163 54 Q HN 0.667 nan 8.270 nan 0.000 0.485 55 N N 0.377 119.046 118.700 -0.052 0.000 2.262 55 N HA 0.511 5.251 4.740 0.000 0.000 0.295 55 N C -1.267 174.213 175.510 -0.049 0.000 1.161 55 N CA -0.710 52.321 53.050 -0.033 0.000 0.767 55 N CB 1.841 40.329 38.487 0.002 0.000 1.499 55 N HN -0.118 nan 8.380 nan 0.000 0.476 56 R N 0.940 121.418 120.500 -0.038 0.000 2.621 56 R HA 0.411 4.751 4.340 0.000 0.000 0.292 56 R C -1.195 175.079 176.300 -0.044 0.000 0.969 56 R CA -0.760 55.296 56.100 -0.075 0.000 0.887 56 R CB 2.007 32.252 30.300 -0.092 0.000 1.180 56 R HN 0.395 nan 8.270 nan 0.000 0.450 57 K N 2.587 122.930 120.400 -0.096 0.000 2.345 57 K HA 0.330 4.650 4.320 0.000 0.000 0.255 57 K C -1.552 174.991 176.600 -0.096 0.000 0.934 57 K CA -0.547 55.724 56.287 -0.027 0.000 0.801 57 K CB 1.053 33.550 32.500 -0.005 0.000 1.137 57 K HN 0.429 nan 8.250 nan 0.000 0.424 58 Y N 1.348 121.653 120.300 0.008 0.000 2.330 58 Y HA 0.292 4.842 4.550 0.000 0.000 0.336 58 Y C 0.003 175.914 175.900 0.018 0.000 1.036 58 Y CA -0.309 57.798 58.100 0.012 0.000 1.125 58 Y CB 2.395 40.857 38.460 0.003 0.000 1.194 58 Y HN 0.423 nan 8.280 nan 0.000 0.469 59 T N 5.652 120.303 114.554 0.162 0.000 2.833 59 T HA 0.574 4.924 4.350 0.000 0.000 0.297 59 T C -0.610 174.167 174.700 0.128 0.000 1.015 59 T CA -0.436 61.735 62.100 0.118 0.000 0.963 59 T CB 0.067 68.983 68.868 0.079 0.000 0.955 59 T HN 0.342 nan 8.240 nan 0.000 0.449 60 I N 3.289 123.927 120.570 0.113 0.000 2.474 60 I HA 0.522 4.692 4.170 0.000 0.000 0.294 60 I C -0.040 176.137 176.117 0.100 0.000 1.005 60 I CA -0.748 60.614 61.300 0.103 0.000 1.113 60 I CB 1.802 39.840 38.000 0.063 0.000 1.289 60 I HN 0.251 nan 8.210 nan 0.000 0.436 61 K N 4.906 125.378 120.400 0.120 0.000 2.468 61 K HA 0.793 5.113 4.320 0.000 0.000 0.252 61 K C -1.639 175.042 176.600 0.136 0.000 0.932 61 K CA -0.808 55.558 56.287 0.131 0.000 0.794 61 K CB 3.127 35.716 32.500 0.148 0.000 1.241 61 K HN 0.238 nan 8.250 nan 0.000 0.428 62 V N 1.888 121.878 119.914 0.127 0.000 2.709 62 V HA 0.328 4.448 4.120 0.000 0.000 0.308 62 V C -0.904 175.237 176.094 0.077 0.000 1.062 62 V CA -0.857 61.510 62.300 0.111 0.000 0.901 62 V CB 2.064 33.945 31.823 0.095 0.000 1.003 62 V HN 0.738 nan 8.190 nan 0.000 0.425 63 E N 2.635 122.855 120.200 0.033 0.000 2.185 63 E HA 0.537 4.887 4.350 0.000 0.000 0.261 63 E C -1.461 175.030 176.600 -0.182 0.000 0.879 63 E CA -0.508 55.816 56.400 -0.128 0.000 0.756 63 E CB 2.521 32.146 29.700 -0.126 0.000 1.152 63 E HN 0.433 nan 8.360 nan 0.000 0.416 64 V N 5.931 125.700 119.914 -0.241 0.000 2.328 64 V HA 0.319 4.439 4.120 0.000 0.000 0.278 64 V C -2.080 173.737 176.094 -0.463 0.000 1.021 64 V CA -1.689 60.398 62.300 -0.355 0.000 0.838 64 V CB 1.076 32.848 31.823 -0.084 0.000 0.999 64 V HN 0.543 nan 8.190 nan 0.000 0.447 65 P HA 0.406 nan 4.420 nan 0.000 0.287 65 P C -1.189 175.711 177.300 -0.667 0.000 1.270 65 P CA -1.027 61.720 63.100 -0.589 0.000 0.844 65 P CB 1.651 33.046 31.700 -0.508 0.000 1.068 66 K N 2.635 122.535 120.400 -0.834 0.000 2.357 66 K HA 0.280 4.600 4.320 0.000 0.000 0.251 66 K C -0.417 175.832 176.600 -0.585 0.000 1.069 66 K CA -0.879 54.829 56.287 -0.964 0.000 0.994 66 K CB -0.801 30.476 32.500 -2.039 0.000 1.411 66 K HN 0.328 nan 8.250 nan 0.000 0.450 67 V N 1.570 121.262 119.914 -0.370 0.000 2.763 67 V HA 0.691 4.811 4.120 0.000 0.000 0.306 67 V C 0.143 176.125 176.094 -0.188 0.000 1.059 67 V CA 0.042 62.202 62.300 -0.233 0.000 1.138 67 V CB 0.410 32.145 31.823 -0.146 0.000 0.940 67 V HN 0.766 nan 8.190 nan 0.000 0.489 68 A N 3.259 125.996 122.820 -0.139 0.000 2.610 68 A HA 0.794 5.114 4.320 0.000 0.000 0.291 68 A C -0.330 177.216 177.584 -0.064 0.000 1.086 68 A CA -0.508 51.471 52.037 -0.096 0.000 0.677 68 A CB 1.656 20.598 19.000 -0.098 0.000 1.278 68 A HN 0.967 nan 8.150 nan 0.000 0.414 69 T N 1.733 116.262 114.554 -0.043 0.000 2.842 69 T HA 0.490 4.840 4.350 0.000 0.000 0.308 69 T C -0.270 174.418 174.700 -0.020 0.000 1.041 69 T CA -0.093 61.990 62.100 -0.029 0.000 0.964 69 T CB 0.828 69.682 68.868 -0.023 0.000 0.972 69 T HN 0.675 nan 8.240 nan 0.000 0.460 70 Q N 2.136 121.926 119.800 -0.017 0.000 2.222 70 Q HA 0.454 4.794 4.340 0.000 0.000 0.252 70 Q C -0.807 175.190 176.000 -0.005 0.000 0.926 70 Q CA -0.508 55.290 55.803 -0.009 0.000 0.899 70 Q CB 0.937 29.671 28.738 -0.006 0.000 1.250 70 Q HN 0.439 nan 8.270 nan 0.000 0.441 71 T N 3.307 117.860 114.554 -0.002 0.000 2.929 71 T HA 0.359 4.709 4.350 0.000 0.000 0.331 71 T C -0.996 173.705 174.700 0.002 0.000 1.120 71 T CA -0.436 61.664 62.100 -0.000 0.000 0.973 71 T CB 0.411 69.279 68.868 0.000 0.000 1.036 71 T HN 0.371 nan 8.240 nan 0.000 0.502 72 V N 2.438 122.353 119.914 0.001 0.000 2.347 72 V HA 0.624 4.744 4.120 0.000 0.000 0.280 72 V C 1.215 177.311 176.094 0.003 0.000 1.021 72 V CA -0.525 61.777 62.300 0.003 0.000 0.847 72 V CB 0.805 32.630 31.823 0.003 0.000 0.990 72 V HN 1.067 nan 8.190 nan 0.000 0.444 73 G N 3.714 112.516 108.800 0.003 0.000 2.249 73 G HA2 0.043 4.003 3.960 0.000 0.000 0.273 73 G HA3 0.043 4.003 3.960 0.000 0.000 0.273 73 G C 1.124 176.025 174.900 0.002 0.000 1.036 73 G CA 0.542 45.644 45.100 0.003 0.000 0.824 73 G HN 2.272 nan 8.290 nan 0.000 0.504 74 G N -3.293 105.508 108.800 0.002 0.000 2.179 74 G HA2 -0.026 3.934 3.960 0.000 0.000 0.260 74 G HA3 -0.026 3.934 3.960 0.000 0.000 0.260 74 G C 0.392 175.292 174.900 0.000 0.000 0.977 74 G CA 0.698 45.799 45.100 0.001 0.000 0.641 74 G HN 1.729 nan 8.290 nan 0.000 0.533 75 V N 0.588 120.502 119.914 0.000 0.000 2.581 75 V HA 0.530 4.650 4.120 0.000 0.000 0.303 75 V C 0.247 176.340 176.094 -0.002 0.000 1.041 75 V CA -0.983 61.316 62.300 -0.001 0.000 0.907 75 V CB 1.892 33.715 31.823 -0.001 0.000 0.994 75 V HN 0.334 nan 8.190 nan 0.000 0.442 76 E N 4.039 124.237 120.200 -0.003 0.000 2.229 76 E HA 0.600 4.950 4.350 0.000 0.000 0.283 76 E C -1.246 175.350 176.600 -0.007 0.000 1.030 76 E CA -0.294 56.103 56.400 -0.005 0.000 0.836 76 E CB 1.431 31.127 29.700 -0.006 0.000 1.068 76 E HN 0.445 nan 8.360 nan 0.000 0.401 77 L N 4.559 125.776 121.223 -0.009 0.000 2.401 77 L HA 0.466 4.806 4.340 0.000 0.000 0.266 77 L C -2.371 174.489 176.870 -0.016 0.000 0.991 77 L CA -2.490 52.344 54.840 -0.010 0.000 0.818 77 L CB 2.163 44.217 42.059 -0.007 0.000 1.321 77 L HN 0.363 nan 8.230 nan 0.000 0.413 78 P HA 0.216 nan 4.420 nan 0.000 0.282 78 P C -0.860 176.421 177.300 -0.033 0.000 1.274 78 P CA -0.134 62.950 63.100 -0.028 0.000 0.770 78 P CB 1.397 33.082 31.700 -0.024 0.000 0.867 79 V N 0.413 120.299 119.914 -0.046 0.000 3.105 79 V HA 0.974 5.094 4.120 0.000 0.000 0.311 79 V C -1.049 174.989 176.094 -0.092 0.000 1.287 79 V CA -1.615 60.654 62.300 -0.053 0.000 1.066 79 V CB 1.480 33.281 31.823 -0.036 0.000 1.105 79 V HN 0.517 nan 8.190 nan 0.000 0.462 80 A N -0.399 122.360 122.820 -0.100 0.000 2.304 80 A HA 0.884 5.204 4.320 0.000 0.000 0.314 80 A C 0.951 178.442 177.584 -0.155 0.000 1.187 80 A CA -0.074 51.859 52.037 -0.174 0.000 0.810 80 A CB 1.197 20.091 19.000 -0.177 0.000 1.183 80 A HN 2.095 nan 8.150 nan 0.000 0.487 81 A N 3.146 125.817 122.820 -0.248 0.000 1.908 81 A HA 0.168 4.488 4.320 0.000 0.000 0.218 81 A C 0.894 178.485 177.584 0.012 0.000 1.181 81 A CA 1.790 53.737 52.037 -0.150 0.000 0.627 81 A CB -0.393 18.457 19.000 -0.249 0.000 0.818 81 A HN 1.454 nan 8.150 nan 0.000 0.445 82 W N -3.864 117.415 121.300 -0.036 0.000 2.937 82 W HA 0.733 5.393 4.660 0.000 0.000 0.360 82 W C -1.084 175.382 176.519 -0.088 0.000 1.215 82 W CA -1.126 56.202 57.345 -0.028 0.000 1.183 82 W CB 0.514 29.969 29.460 -0.010 0.000 1.458 82 W HN -0.073 nan 8.180 nan 0.000 0.574 83 R N 0.829 121.542 120.500 0.355 0.000 2.725 83 R HA 0.511 4.851 4.340 0.000 0.000 0.277 83 R C -0.958 175.351 176.300 0.014 0.000 0.987 83 R CA -0.799 55.297 56.100 -0.007 0.000 0.901 83 R CB 2.636 32.700 30.300 -0.393 0.000 1.207 83 R HN 0.405 nan 8.270 nan 0.000 0.463 84 S N 1.613 117.269 115.700 -0.074 0.000 2.462 84 S HA 0.500 4.970 4.470 0.000 0.000 0.294 84 S C -1.399 173.064 174.600 -0.229 0.000 1.144 84 S CA -0.442 57.755 58.200 -0.006 0.000 1.088 84 S CB 0.397 63.672 63.200 0.125 0.000 1.009 84 S HN 0.375 nan 8.310 nan 0.000 0.484 85 Y N 3.712 124.059 120.300 0.078 0.000 2.335 85 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 85 Y C -0.189 175.744 175.900 0.055 0.000 0.977 85 Y CA -0.979 57.159 58.100 0.063 0.000 1.114 85 Y CB 1.359 39.851 38.460 0.054 0.000 1.182 85 Y HN 0.508 nan 8.280 nan 0.000 0.463 86 L N 4.836 126.168 121.223 0.182 0.000 2.305 86 L HA 0.572 4.912 4.340 0.000 0.000 0.284 86 L C -1.216 175.730 176.870 0.128 0.000 1.013 86 L CA -0.457 54.459 54.840 0.127 0.000 0.819 86 L CB 0.959 43.072 42.059 0.089 0.000 1.227 86 L HN 0.630 nan 8.230 nan 0.000 0.417 87 N N 6.502 125.265 118.700 0.105 0.000 2.442 87 N HA 0.582 5.322 4.740 0.000 0.000 0.274 87 N C -1.372 174.178 175.510 0.067 0.000 1.002 87 N CA -0.389 52.714 53.050 0.089 0.000 0.910 87 N CB 1.536 40.070 38.487 0.078 0.000 1.244 87 N HN 0.840 nan 8.380 nan 0.000 0.492 88 M N 0.955 120.594 119.600 0.064 0.000 2.457 88 M HA 0.627 5.107 4.480 0.000 0.000 0.300 88 M C -1.380 174.956 176.300 0.061 0.000 1.141 88 M CA -0.564 54.767 55.300 0.052 0.000 0.901 88 M CB 2.671 35.294 32.600 0.038 0.000 1.687 88 M HN 0.122 nan 8.290 nan 0.000 0.449 89 E N 2.783 123.017 120.200 0.057 0.000 2.234 89 E HA 0.613 4.963 4.350 0.000 0.000 0.266 89 E C -1.889 174.753 176.600 0.070 0.000 0.877 89 E CA -0.968 55.474 56.400 0.070 0.000 0.758 89 E CB 3.226 32.960 29.700 0.057 0.000 1.170 89 E HN 0.669 nan 8.360 nan 0.000 0.415 90 L N 2.110 123.397 121.223 0.107 0.000 2.343 90 L HA 0.404 4.744 4.340 0.000 0.000 0.278 90 L C -1.042 175.914 176.870 0.145 0.000 0.996 90 L CA -0.065 54.836 54.840 0.102 0.000 0.831 90 L CB 1.931 44.031 42.059 0.068 0.000 1.232 90 L HN 0.384 nan 8.230 nan 0.000 0.413 91 T N 6.761 121.373 114.554 0.095 0.000 2.756 91 T HA 0.633 4.983 4.350 0.000 0.000 0.290 91 T C -0.204 174.547 174.700 0.084 0.000 0.985 91 T CA 0.019 62.171 62.100 0.086 0.000 0.955 91 T CB 0.342 69.243 68.868 0.056 0.000 0.930 91 T HN 0.411 nan 8.240 nan 0.000 0.451 92 I N 6.230 126.859 120.570 0.099 0.000 2.433 92 I HA 0.382 4.552 4.170 0.000 0.000 0.292 92 I C -2.157 173.993 176.117 0.054 0.000 1.001 92 I CA -2.797 58.554 61.300 0.085 0.000 1.119 92 I CB 2.340 40.410 38.000 0.116 0.000 1.289 92 I HN 0.339 nan 8.210 nan 0.000 0.438 93 P HA 0.136 nan 4.420 nan 0.000 0.275 93 P C 0.927 178.190 177.300 -0.061 0.000 1.228 93 P CA -0.188 62.942 63.100 0.049 0.000 0.786 93 P CB 0.766 32.583 31.700 0.195 0.000 0.927 94 I N -2.205 118.193 120.570 -0.287 0.000 2.850 94 I HA -0.166 4.005 4.170 0.000 0.000 0.266 94 I C 0.901 176.763 176.117 -0.425 0.000 1.257 94 I CA 1.378 62.439 61.300 -0.397 0.000 1.465 94 I CB -0.965 36.716 38.000 -0.532 0.000 1.091 94 I HN -0.007 nan 8.210 nan 0.000 0.467 95 F N 2.304 122.264 119.950 0.017 0.000 2.811 95 F HA 0.396 4.923 4.527 0.000 0.000 0.301 95 F C 1.784 177.593 175.800 0.015 0.000 1.151 95 F CA -0.147 57.861 58.000 0.014 0.000 1.412 95 F CB -0.640 38.366 39.000 0.011 0.000 1.113 95 F HN 0.017 nan 8.300 nan 0.000 0.579 96 A N 1.082 123.975 122.820 0.121 0.000 2.454 96 A HA 0.410 4.730 4.320 0.000 0.000 0.260 96 A C 0.817 178.437 177.584 0.059 0.000 1.106 96 A CA -0.085 52.005 52.037 0.088 0.000 0.780 96 A CB -0.360 18.680 19.000 0.067 0.000 1.044 96 A HN 0.302 nan 8.150 nan 0.000 0.498 97 T N 0.809 115.396 114.554 0.056 0.000 2.770 97 T HA 0.165 4.515 4.350 0.000 0.000 0.281 97 T C 1.025 175.742 174.700 0.028 0.000 0.981 97 T CA -0.186 61.938 62.100 0.040 0.000 0.955 97 T CB 0.311 69.202 68.868 0.038 0.000 1.060 97 T HN 0.494 nan 8.240 nan 0.000 0.531 98 N N 0.692 119.404 118.700 0.021 0.000 2.188 98 N HA -0.093 4.647 4.740 0.000 0.000 0.184 98 N C 2.297 177.811 175.510 0.007 0.000 1.018 98 N CA 1.627 54.685 53.050 0.013 0.000 0.858 98 N CB -0.808 37.686 38.487 0.011 0.000 0.989 98 N HN 0.802 nan 8.380 nan 0.000 0.426 99 S N 0.600 116.306 115.700 0.009 0.000 2.368 99 S HA -0.107 4.363 4.470 0.000 0.000 0.225 99 S C 1.427 176.030 174.600 0.005 0.000 1.030 99 S CA 1.051 59.254 58.200 0.005 0.000 0.999 99 S CB -0.360 62.844 63.200 0.007 0.000 0.844 99 S HN 0.136 nan 8.310 nan 0.000 0.459 100 D N 1.319 121.728 120.400 0.014 0.000 2.123 100 D HA -0.062 4.578 4.640 0.000 0.000 0.196 100 D C 2.071 178.375 176.300 0.007 0.000 0.992 100 D CA 1.269 55.279 54.000 0.017 0.000 0.833 100 D CB -0.691 40.129 40.800 0.033 0.000 0.954 100 D HN 0.472 nan 8.370 nan 0.000 0.455 101 C N 0.796 120.098 119.300 0.003 0.000 2.457 101 C HA -0.033 4.427 4.460 0.000 0.000 0.278 101 C C 2.514 177.484 174.990 -0.033 0.000 1.309 101 C CA 0.138 59.147 59.018 -0.015 0.000 1.735 101 C CB -0.736 26.997 27.740 -0.012 0.000 1.992 101 C HN 0.407 nan 8.230 nan 0.000 0.493 102 E N 0.532 120.717 120.200 -0.025 0.000 2.153 102 E HA -0.205 4.145 4.350 0.000 0.000 0.194 102 E C 1.962 178.543 176.600 -0.031 0.000 0.988 102 E CA 0.813 57.194 56.400 -0.032 0.000 0.811 102 E CB -0.212 29.474 29.700 -0.022 0.000 0.746 102 E HN 0.405 nan 8.360 nan 0.000 0.466 103 L N 1.012 122.222 121.223 -0.021 0.000 2.012 103 L HA -0.186 4.154 4.340 0.000 0.000 0.210 103 L C 2.087 178.942 176.870 -0.025 0.000 1.073 103 L CA 1.528 56.357 54.840 -0.018 0.000 0.748 103 L CB -0.429 41.626 42.059 -0.008 0.000 0.891 103 L HN 0.156 nan 8.230 nan 0.000 0.431 104 I N -1.956 118.597 120.570 -0.029 0.000 2.127 104 I HA -0.312 3.858 4.170 0.000 0.000 0.241 104 I C 2.355 178.439 176.117 -0.055 0.000 1.075 104 I CA 1.134 62.411 61.300 -0.038 0.000 1.334 104 I CB -0.495 37.478 38.000 -0.045 0.000 1.040 104 I HN 0.023 nan 8.210 nan 0.000 0.405 105 V N 0.929 120.801 119.914 -0.070 0.000 2.332 105 V HA -0.317 3.803 4.120 0.000 0.000 0.248 105 V C 2.475 178.532 176.094 -0.062 0.000 1.055 105 V CA 1.916 64.166 62.300 -0.082 0.000 1.038 105 V CB -0.717 31.052 31.823 -0.091 0.000 0.651 105 V HN 0.387 nan 8.190 nan 0.000 0.450 106 K N -0.032 120.339 120.400 -0.048 0.000 2.026 106 K HA -0.156 4.165 4.320 0.000 0.000 0.208 106 K C 2.334 178.914 176.600 -0.034 0.000 1.048 106 K CA 1.510 57.774 56.287 -0.038 0.000 0.929 106 K CB -0.458 32.025 32.500 -0.029 0.000 0.713 106 K HN 0.480 nan 8.250 nan 0.000 0.439 107 A N 1.261 124.063 122.820 -0.031 0.000 1.908 107 A HA -0.196 4.124 4.320 0.000 0.000 0.218 107 A C 2.126 179.693 177.584 -0.028 0.000 1.181 107 A CA 1.651 53.673 52.037 -0.025 0.000 0.627 107 A CB -0.481 18.506 19.000 -0.021 0.000 0.818 107 A HN 0.213 nan 8.150 nan 0.000 0.445 108 M N -1.158 118.419 119.600 -0.037 0.000 2.159 108 M HA -0.216 4.264 4.480 0.000 0.000 0.263 108 M C 2.441 178.719 176.300 -0.037 0.000 1.063 108 M CA 1.626 56.902 55.300 -0.039 0.000 1.110 108 M CB -0.398 32.169 32.600 -0.055 0.000 1.374 108 M HN 0.514 nan 8.290 nan 0.000 0.411 109 Q N -0.302 119.473 119.800 -0.042 0.000 2.079 109 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 109 Q C 2.232 178.215 176.000 -0.028 0.000 0.974 109 Q CA 1.476 57.256 55.803 -0.038 0.000 0.840 109 Q CB -0.378 28.335 28.738 -0.042 0.000 0.898 109 Q HN 0.667 nan 8.270 nan 0.000 0.430 110 G N 1.054 109.838 108.800 -0.026 0.000 2.408 110 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 110 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 110 G C 1.405 176.294 174.900 -0.018 0.000 1.150 110 G CA 0.584 45.671 45.100 -0.021 0.000 0.776 110 G HN 0.265 nan 8.290 nan 0.000 0.542 111 L N 0.091 121.303 121.223 -0.018 0.000 2.081 111 L HA 0.025 4.365 4.340 0.000 0.000 0.212 111 L C 2.096 178.958 176.870 -0.013 0.000 1.080 111 L CA 1.601 56.432 54.840 -0.015 0.000 0.754 111 L CB -0.110 41.941 42.059 -0.014 0.000 0.893 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 L N -0.954 120.261 121.223 -0.014 0.000 2.667 112 L HA 0.164 4.504 4.340 0.000 0.000 0.232 112 L C 0.835 177.699 176.870 -0.010 0.000 1.138 112 L CA -0.226 54.608 54.840 -0.010 0.000 0.921 112 L CB -0.417 41.637 42.059 -0.009 0.000 1.180 112 L HN 0.062 nan 8.230 nan 0.000 0.487 113 K N 1.202 121.594 120.400 -0.013 0.000 2.436 113 K HA -0.013 4.307 4.320 0.000 0.000 0.275 113 K C -0.264 176.330 176.600 -0.010 0.000 0.999 113 K CA -0.381 55.898 56.287 -0.013 0.000 0.980 113 K CB 0.529 33.020 32.500 -0.015 0.000 0.919 113 K HN -0.079 nan 8.250 nan 0.000 0.484 114 D N 2.208 122.603 120.400 -0.008 0.000 2.533 114 D HA 0.060 4.700 4.640 0.000 0.000 0.236 114 D C 1.080 177.374 176.300 -0.009 0.000 1.137 114 D CA 1.795 55.791 54.000 -0.007 0.000 0.867 114 D CB 0.783 41.580 40.800 -0.005 0.000 1.170 114 D HN 0.800 nan 8.370 nan 0.000 0.474 115 G N 2.606 111.399 108.800 -0.010 0.000 2.258 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 115 G C 0.581 175.470 174.900 -0.020 0.000 1.006 115 G CA -0.307 44.784 45.100 -0.014 0.000 0.620 115 G HN 0.522 nan 8.290 nan 0.000 0.511 116 N N 1.744 120.433 118.700 -0.018 0.000 2.467 116 N HA 0.437 5.177 4.740 0.000 0.000 0.262 116 N C -0.962 174.532 175.510 -0.027 0.000 1.234 116 N CA -1.266 51.770 53.050 -0.022 0.000 0.952 116 N CB 0.913 39.389 38.487 -0.018 0.000 1.158 116 N HN 0.031 nan 8.380 nan 0.000 0.463 117 P HA -0.171 nan 4.420 nan 0.000 0.212 117 P C 1.403 178.685 177.300 -0.030 0.000 1.174 117 P CA 1.307 64.381 63.100 -0.044 0.000 0.934 117 P CB 0.163 31.835 31.700 -0.047 0.000 0.791 118 I N -0.071 120.488 120.570 -0.019 0.000 2.091 118 I HA -0.219 3.951 4.170 0.000 0.000 0.239 118 I C -0.476 175.640 176.117 -0.002 0.000 1.061 118 I CA 2.488 63.784 61.300 -0.007 0.000 1.317 118 I CB -1.934 36.065 38.000 -0.003 0.000 1.031 118 I HN 0.133 nan 8.210 nan 0.000 0.401 119 P HA -0.107 nan 4.420 nan 0.000 0.218 119 P C 1.647 178.949 177.300 0.004 0.000 1.148 119 P CA 1.530 64.632 63.100 0.003 0.000 0.822 119 P CB -0.046 31.654 31.700 0.001 0.000 0.784 120 S N 0.353 116.050 115.700 -0.005 0.000 2.356 120 S HA -0.099 4.371 4.470 0.000 0.000 0.223 120 S C 2.236 176.839 174.600 0.004 0.000 1.032 120 S CA 1.447 59.643 58.200 -0.006 0.000 1.005 120 S CB -1.066 62.120 63.200 -0.024 0.000 0.867 120 S HN 0.199 nan 8.310 nan 0.000 0.449 121 A N 1.574 124.395 122.820 0.002 0.000 1.865 121 A HA -0.083 4.237 4.320 0.000 0.000 0.217 121 A C 2.096 179.698 177.584 0.030 0.000 1.191 121 A CA 1.394 53.446 52.037 0.024 0.000 0.623 121 A CB -0.862 18.152 19.000 0.024 0.000 0.826 121 A HN 0.463 nan 8.150 nan 0.000 0.444 122 I N -0.117 120.467 120.570 0.023 0.000 2.118 122 I HA -0.334 3.836 4.170 0.000 0.000 0.241 122 I C 2.916 179.048 176.117 0.025 0.000 1.070 122 I CA 1.349 62.664 61.300 0.024 0.000 1.327 122 I CB -0.368 37.646 38.000 0.023 0.000 1.034 122 I HN 0.356 nan 8.210 nan 0.000 0.405 123 A N 0.296 123.131 122.820 0.025 0.000 2.070 123 A HA -0.011 4.309 4.320 0.000 0.000 0.220 123 A C 2.181 179.782 177.584 0.028 0.000 1.159 123 A CA 1.682 53.735 52.037 0.027 0.000 0.656 123 A CB -0.570 18.444 19.000 0.024 0.000 0.800 123 A HN 0.476 nan 8.150 nan 0.000 0.453 124 A N -1.361 121.478 122.820 0.030 0.000 2.387 124 A HA 0.310 4.630 4.320 0.000 0.000 0.234 124 A C 0.699 178.305 177.584 0.036 0.000 1.253 124 A CA 0.145 52.203 52.037 0.036 0.000 0.894 124 A CB -0.305 18.723 19.000 0.047 0.000 0.963 124 A HN 0.408 nan 8.150 nan 0.000 0.508 125 N N 0.349 119.065 118.700 0.027 0.000 2.738 125 N HA -0.154 4.586 4.740 0.000 0.000 0.249 125 N C -0.043 175.483 175.510 0.027 0.000 1.047 125 N CA 1.234 54.293 53.050 0.016 0.000 0.707 125 N CB -1.183 37.306 38.487 0.005 0.000 0.937 125 N HN 0.894 nan 8.380 nan 0.000 0.545 126 S N -2.438 113.291 115.700 0.049 0.000 2.685 126 S HA 0.856 5.326 4.470 0.000 0.000 0.282 126 S C 0.367 175.025 174.600 0.095 0.000 1.159 126 S CA -0.009 58.238 58.200 0.078 0.000 0.833 126 S CB 2.200 65.486 63.200 0.142 0.000 1.151 126 S HN 0.234 nan 8.310 nan 0.000 0.485 127 G N -0.240 108.641 108.800 0.134 0.000 2.568 127 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 127 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 127 G C -1.001 174.029 174.900 0.218 0.000 1.347 127 G CA -0.967 44.214 45.100 0.136 0.000 1.039 127 G HN 0.699 nan 8.290 nan 0.000 0.523 128 I N 0.192 120.855 120.570 0.156 0.000 2.428 128 I HA 0.535 4.705 4.170 0.000 0.000 0.296 128 I C -0.354 175.876 176.117 0.190 0.000 0.985 128 I CA -0.129 61.219 61.300 0.081 0.000 1.260 128 I CB 1.358 39.367 38.000 0.016 0.000 1.389 128 I HN 0.624 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758