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 2b2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMKL 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 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 S N -0.242 115.511 115.700 0.089 0.000 2.744 2 S HA 0.358 4.829 4.470 0.000 0.000 0.310 2 S C -1.263 173.422 174.600 0.142 0.000 0.896 2 S CA 0.441 58.716 58.200 0.124 0.000 0.807 2 S CB 0.243 63.520 63.200 0.128 0.000 1.007 2 S HN 1.489 nan 8.310 nan 0.000 0.483 3 N N 2.866 121.666 118.700 0.167 0.000 2.205 3 N HA 0.154 4.894 4.740 0.000 0.000 0.201 3 N C -0.131 175.557 175.510 0.297 0.000 1.128 3 N CA -0.196 52.960 53.050 0.176 0.000 0.867 3 N CB -0.031 38.528 38.487 0.121 0.000 0.996 3 N HN 0.401 nan 8.380 nan 0.000 0.503 4 F N 3.609 123.616 119.950 0.095 0.000 2.652 4 F HA 0.340 4.867 4.527 0.000 0.000 0.352 4 F C 0.185 176.044 175.800 0.098 0.000 1.259 4 F CA -0.991 57.033 58.000 0.039 0.000 1.249 4 F CB -1.001 37.912 39.000 -0.145 0.000 1.628 4 F HN 0.009 nan 8.300 nan 0.000 0.654 5 T N 1.224 116.101 114.554 0.540 0.000 2.926 5 T HA 0.560 4.910 4.350 0.000 0.000 0.289 5 T C -0.425 174.630 174.700 0.591 0.000 1.054 5 T CA -1.012 61.311 62.100 0.372 0.000 1.015 5 T CB 1.892 70.920 68.868 0.267 0.000 1.167 5 T HN 0.481 nan 8.240 nan 0.000 0.526 6 Q N 0.662 120.679 119.800 0.362 0.000 2.312 6 Q HA 0.645 4.985 4.340 0.000 0.000 0.236 6 Q C -0.885 175.329 176.000 0.356 0.000 0.965 6 Q CA -0.900 55.113 55.803 0.350 0.000 0.894 6 Q CB 0.555 29.370 28.738 0.129 0.000 1.225 6 Q HN 0.772 nan 8.270 nan 0.000 0.478 7 F N -2.144 117.838 119.950 0.053 0.000 2.668 7 F HA 0.541 5.068 4.527 0.000 0.000 0.309 7 F C -1.406 174.353 175.800 -0.068 0.000 1.117 7 F CA -1.689 56.295 58.000 -0.026 0.000 0.951 7 F CB 0.959 39.912 39.000 -0.078 0.000 1.323 7 F HN 0.442 nan 8.300 nan 0.000 0.451 8 V N 4.365 124.293 119.914 0.022 0.000 2.408 8 V HA 0.262 4.382 4.120 0.000 0.000 0.267 8 V C 0.207 176.263 176.094 -0.063 0.000 1.047 8 V CA -0.114 62.124 62.300 -0.104 0.000 0.937 8 V CB 0.854 32.650 31.823 -0.046 0.000 0.999 8 V HN 1.003 nan 8.190 nan 0.000 0.472 9 L N 7.144 128.213 121.223 -0.256 0.000 2.127 9 L HA 0.331 4.671 4.340 0.000 0.000 0.203 9 L C 0.622 177.421 176.870 -0.119 0.000 1.080 9 L CA 1.625 56.366 54.840 -0.166 0.000 0.768 9 L CB 0.406 42.268 42.059 -0.329 0.000 0.924 9 L HN 0.551 nan 8.230 nan 0.000 0.444 10 V N 1.198 121.000 119.914 -0.187 0.000 2.376 10 V HA 0.303 4.423 4.120 0.000 0.000 0.287 10 V C -1.106 174.929 176.094 -0.098 0.000 1.015 10 V CA -0.884 61.338 62.300 -0.130 0.000 0.834 10 V CB 1.122 32.842 31.823 -0.172 0.000 1.001 10 V HN 0.096 nan 8.190 nan 0.000 0.428 11 D N 4.094 124.461 120.400 -0.054 0.000 2.380 11 D HA 0.208 4.849 4.640 0.000 0.000 0.230 11 D C 0.247 176.529 176.300 -0.030 0.000 1.154 11 D CA -0.081 53.895 54.000 -0.040 0.000 0.859 11 D CB 0.713 41.499 40.800 -0.022 0.000 1.045 11 D HN 0.415 nan 8.370 nan 0.000 0.495 12 N N 2.802 121.482 118.700 -0.034 0.000 2.538 12 N HA 0.243 4.983 4.740 0.000 0.000 0.291 12 N C 0.217 175.716 175.510 -0.018 0.000 1.323 12 N CA -0.151 52.886 53.050 -0.022 0.000 0.934 12 N CB 0.828 39.301 38.487 -0.023 0.000 1.255 12 N HN 0.645 nan 8.380 nan 0.000 0.509 13 G N 0.500 109.290 108.800 -0.017 0.000 2.342 13 G HA2 -0.182 3.778 3.960 0.000 0.000 0.267 13 G HA3 -0.182 3.778 3.960 0.000 0.000 0.267 13 G C 1.181 176.072 174.900 -0.015 0.000 0.922 13 G CA 0.614 45.706 45.100 -0.014 0.000 1.342 13 G HN 0.628 nan 8.290 nan 0.000 0.430 14 G N 0.522 109.312 108.800 -0.018 0.000 2.448 14 G HA2 -0.057 3.903 3.960 0.000 0.000 0.257 14 G HA3 -0.057 3.903 3.960 0.000 0.000 0.257 14 G C 0.925 175.813 174.900 -0.020 0.000 0.997 14 G CA 1.899 46.988 45.100 -0.018 0.000 0.635 14 G HN 2.714 nan 8.290 nan 0.000 0.556 15 T N -3.898 110.644 114.554 -0.020 0.000 2.930 15 T HA 0.680 5.030 4.350 0.000 0.000 0.313 15 T C 0.835 175.522 174.700 -0.021 0.000 1.019 15 T CA 0.658 62.747 62.100 -0.019 0.000 1.004 15 T CB 1.374 70.234 68.868 -0.014 0.000 0.987 15 T HN 2.080 nan 8.240 nan 0.000 0.456 16 G N 2.334 111.118 108.800 -0.027 0.000 2.168 16 G HA2 -0.156 3.804 3.960 0.000 0.000 0.197 16 G HA3 -0.156 3.804 3.960 0.000 0.000 0.197 16 G C -0.398 174.473 174.900 -0.049 0.000 0.997 16 G CA -0.556 44.527 45.100 -0.029 0.000 0.658 16 G HN 0.773 nan 8.290 nan 0.000 0.513 17 D N 0.635 121.000 120.400 -0.058 0.000 2.450 17 D HA 0.371 5.012 4.640 0.000 0.000 0.247 17 D C 0.654 176.876 176.300 -0.130 0.000 1.162 17 D CA 0.297 54.246 54.000 -0.085 0.000 0.879 17 D CB 1.580 42.339 40.800 -0.070 0.000 1.163 17 D HN 0.147 nan 8.370 nan 0.000 0.472 18 V N 3.098 122.889 119.914 -0.205 0.000 2.368 18 V HA 0.252 4.372 4.120 0.000 0.000 0.266 18 V C 0.758 176.659 176.094 -0.321 0.000 1.045 18 V CA -0.373 61.728 62.300 -0.331 0.000 0.899 18 V CB 1.082 32.513 31.823 -0.654 0.000 1.006 18 V HN 0.601 nan 8.190 nan 0.000 0.470 19 T N 4.386 118.786 114.554 -0.257 0.000 2.895 19 T HA 0.727 5.077 4.350 0.000 0.000 0.283 19 T C -0.899 173.629 174.700 -0.286 0.000 1.014 19 T CA -0.491 61.455 62.100 -0.258 0.000 1.037 19 T CB 1.812 70.588 68.868 -0.154 0.000 1.006 19 T HN 0.339 nan 8.240 nan 0.000 0.468 20 V N 2.581 122.257 119.914 -0.398 0.000 2.735 20 V HA 0.876 4.996 4.120 0.000 0.000 0.310 20 V C -0.163 175.858 176.094 -0.122 0.000 1.061 20 V CA -0.494 61.619 62.300 -0.313 0.000 0.913 20 V CB 1.700 33.203 31.823 -0.534 0.000 1.005 20 V HN 1.322 nan 8.190 nan 0.000 0.428 21 A N 6.223 129.093 122.820 0.084 0.000 2.423 21 A HA 0.976 5.296 4.320 0.000 0.000 0.304 21 A C -3.011 174.635 177.584 0.104 0.000 1.104 21 A CA -2.042 50.091 52.037 0.160 0.000 0.757 21 A CB 1.995 21.007 19.000 0.020 0.000 1.313 21 A HN 0.608 nan 8.150 nan 0.000 0.423 22 P HA 0.054 nan 4.420 nan 0.000 0.264 22 P C 0.511 177.568 177.300 -0.405 0.000 1.183 22 P CA 0.910 63.569 63.100 -0.734 0.000 0.763 22 P CB 0.778 31.716 31.700 -1.270 0.000 0.807 23 S N 0.579 116.104 115.700 -0.292 0.000 2.733 23 S HA 0.253 4.723 4.470 0.000 0.000 0.270 23 S C 0.183 174.746 174.600 -0.062 0.000 1.062 23 S CA -0.218 57.906 58.200 -0.126 0.000 1.256 23 S CB -0.031 63.155 63.200 -0.023 0.000 1.187 23 S HN 0.448 nan 8.310 nan 0.000 0.666 24 N N -0.540 118.142 118.700 -0.031 0.000 3.340 24 N HA 0.372 5.112 4.740 0.000 0.000 0.234 24 N C -2.022 173.617 175.510 0.215 0.000 1.196 24 N CA -0.448 52.651 53.050 0.081 0.000 0.958 24 N CB 1.076 39.612 38.487 0.082 0.000 1.608 24 N HN 0.031 nan 8.380 nan 0.000 0.515 25 F N 0.971 120.978 119.950 0.096 0.000 2.880 25 F HA 0.527 5.054 4.527 0.000 0.000 0.328 25 F C 0.287 176.110 175.800 0.037 0.000 1.146 25 F CA -0.244 57.812 58.000 0.094 0.000 1.135 25 F CB -0.034 39.062 39.000 0.161 0.000 1.151 25 F HN 0.575 nan 8.300 nan 0.000 0.523 26 A N 1.222 124.184 122.820 0.236 0.000 2.546 26 A HA 0.247 4.567 4.320 0.000 0.000 0.243 26 A C 0.945 178.592 177.584 0.106 0.000 1.063 26 A CA 0.721 52.827 52.037 0.115 0.000 0.757 26 A CB -0.272 18.777 19.000 0.081 0.000 0.991 26 A HN 0.515 nan 8.150 nan 0.000 0.503 27 N N 0.877 119.603 118.700 0.043 0.000 2.818 27 N HA -0.205 4.535 4.740 0.000 0.000 0.250 27 N C 0.844 176.383 175.510 0.048 0.000 1.108 27 N CA 1.873 54.941 53.050 0.031 0.000 0.745 27 N CB -1.493 37.020 38.487 0.042 0.000 1.104 27 N HN 2.150 nan 8.380 nan 0.000 0.557 28 G N -1.494 107.332 108.800 0.043 0.000 2.153 28 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 28 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 28 G C -0.049 175.023 174.900 0.287 0.000 0.994 28 G CA 0.472 45.631 45.100 0.099 0.000 0.698 28 G HN 0.502 nan 8.290 nan 0.000 0.521 29 V N 0.880 120.972 119.914 0.296 0.000 2.313 29 V HA 0.736 4.856 4.120 0.000 0.000 0.278 29 V C 0.743 176.889 176.094 0.087 0.000 1.017 29 V CA -0.513 61.894 62.300 0.179 0.000 0.823 29 V CB 1.227 33.125 31.823 0.126 0.000 1.010 29 V HN 1.021 nan 8.190 nan 0.000 0.443 30 A N 4.421 127.091 122.820 -0.251 0.000 2.450 30 A HA 0.557 4.878 4.320 0.000 0.000 0.255 30 A C 0.086 177.505 177.584 -0.275 0.000 1.096 30 A CA -0.071 51.476 52.037 -0.817 0.000 0.778 30 A CB 0.343 18.345 19.000 -1.662 0.000 1.031 30 A HN 0.856 nan 8.150 nan 0.000 0.494 31 E N 2.417 122.543 120.200 -0.123 0.000 2.256 31 E HA 0.504 4.854 4.350 0.000 0.000 0.267 31 E C -1.592 175.098 176.600 0.151 0.000 0.892 31 E CA -0.583 55.903 56.400 0.144 0.000 0.775 31 E CB 1.256 31.035 29.700 0.133 0.000 1.207 31 E HN 0.757 nan 8.360 nan 0.000 0.420 32 W N 5.206 126.611 121.300 0.174 0.000 2.915 32 W HA 0.498 5.158 4.660 0.000 0.000 0.337 32 W C -0.326 176.224 176.519 0.052 0.000 1.102 32 W CA -0.713 56.707 57.345 0.125 0.000 1.224 32 W CB 1.723 31.271 29.460 0.147 0.000 1.416 32 W HN 0.492 nan 8.180 nan 0.000 0.503 33 I N -0.301 120.403 120.570 0.224 0.000 3.074 33 I HA 0.638 4.808 4.170 0.000 0.000 0.310 33 I C 0.081 176.241 176.117 0.073 0.000 1.153 33 I CA -0.862 60.520 61.300 0.137 0.000 0.993 33 I CB 1.942 40.003 38.000 0.101 0.000 1.237 33 I HN 0.229 nan 8.210 nan 0.000 0.443 34 S N 1.736 117.476 115.700 0.067 0.000 2.681 34 S HA 0.348 4.818 4.470 0.000 0.000 0.270 34 S C 0.256 174.871 174.600 0.024 0.000 1.209 34 S CA -0.670 57.541 58.200 0.019 0.000 0.988 34 S CB 1.183 64.419 63.200 0.059 0.000 1.006 34 S HN 0.638 nan 8.310 nan 0.000 0.558 35 S N 2.244 117.946 115.700 0.002 0.000 4.183 35 S HA 0.301 4.771 4.470 0.000 0.000 0.195 35 S C -0.496 174.110 174.600 0.010 0.000 1.421 35 S CA -0.521 57.679 58.200 0.001 0.000 0.920 35 S CB -1.403 61.790 63.200 -0.012 0.000 1.525 35 S HN 0.626 nan 8.310 nan 0.000 0.447 36 N N 0.366 119.077 118.700 0.019 0.000 3.167 36 N HA 0.454 5.194 4.740 0.000 0.000 0.323 36 N C -0.656 174.859 175.510 0.008 0.000 1.478 36 N CA -0.853 52.205 53.050 0.013 0.000 0.753 36 N CB 0.686 39.185 38.487 0.020 0.000 1.721 36 N HN 0.273 nan 8.380 nan 0.000 0.618 37 S N -0.366 115.333 115.700 -0.001 0.000 2.580 37 S HA 0.276 4.746 4.470 0.000 0.000 0.274 37 S C 1.028 175.629 174.600 0.001 0.000 1.329 37 S CA -0.393 57.806 58.200 -0.002 0.000 1.036 37 S CB 1.440 64.635 63.200 -0.008 0.000 0.919 37 S HN 0.475 nan 8.310 nan 0.000 0.515 38 R N 1.926 122.430 120.500 0.007 0.000 2.139 38 R HA -0.123 4.217 4.340 0.000 0.000 0.243 38 R C 2.577 178.880 176.300 0.005 0.000 1.145 38 R CA 1.908 58.016 56.100 0.014 0.000 0.976 38 R CB -1.174 29.137 30.300 0.019 0.000 0.866 38 R HN 0.941 nan 8.270 nan 0.000 0.449 39 S N -0.153 115.545 115.700 -0.004 0.000 2.419 39 S HA -0.197 4.273 4.470 0.000 0.000 0.233 39 S C 1.138 175.714 174.600 -0.040 0.000 1.016 39 S CA 1.207 59.399 58.200 -0.015 0.000 0.974 39 S CB -0.156 63.036 63.200 -0.015 0.000 0.786 39 S HN 0.625 nan 8.310 nan 0.000 0.492 40 Q N 0.032 119.804 119.800 -0.046 0.000 2.144 40 Q HA 0.726 5.066 4.340 0.000 0.000 0.305 40 Q C -0.165 175.784 176.000 -0.085 0.000 0.876 40 Q CA -0.470 55.280 55.803 -0.087 0.000 1.130 40 Q CB 0.650 29.333 28.738 -0.091 0.000 1.267 40 Q HN 0.430 nan 8.270 nan 0.000 0.433 41 A N 0.642 123.434 122.820 -0.047 0.000 2.294 41 A HA 0.647 4.967 4.320 0.000 0.000 0.330 41 A C -1.221 176.360 177.584 -0.004 0.000 1.133 41 A CA -0.525 51.520 52.037 0.013 0.000 0.836 41 A CB 0.529 19.558 19.000 0.049 0.000 1.190 41 A HN 0.377 nan 8.150 nan 0.000 0.492 42 Y N 0.538 120.812 120.300 -0.043 0.000 2.304 42 Y HA 0.453 5.003 4.550 0.000 0.000 0.327 42 Y C 0.710 176.609 175.900 -0.002 0.000 1.209 42 Y CA 0.883 58.957 58.100 -0.042 0.000 1.299 42 Y CB 1.003 39.426 38.460 -0.061 0.000 1.249 42 Y HN 0.658 nan 8.280 nan 0.000 0.519 43 K N 1.657 122.164 120.400 0.177 0.000 2.501 43 K HA 0.729 5.049 4.320 0.000 0.000 0.252 43 K C -2.219 174.493 176.600 0.186 0.000 0.934 43 K CA -0.635 55.755 56.287 0.170 0.000 0.797 43 K CB 1.654 34.236 32.500 0.136 0.000 1.270 43 K HN 0.465 nan 8.250 nan 0.000 0.431 44 V N 2.608 122.671 119.914 0.248 0.000 2.638 44 V HA 0.491 4.611 4.120 0.000 0.000 0.306 44 V C -0.574 175.761 176.094 0.403 0.000 1.052 44 V CA -0.692 61.760 62.300 0.254 0.000 0.885 44 V CB 1.787 33.706 31.823 0.161 0.000 0.999 44 V HN 0.991 nan 8.190 nan 0.000 0.424 45 T N 0.599 115.337 114.554 0.305 0.000 2.900 45 T HA 0.758 5.108 4.350 0.000 0.000 0.295 45 T C -0.886 173.974 174.700 0.266 0.000 1.044 45 T CA -0.736 61.554 62.100 0.317 0.000 0.995 45 T CB 1.782 70.776 68.868 0.209 0.000 1.072 45 T HN 0.867 nan 8.240 nan 0.000 0.473 46 C N 2.470 121.926 119.300 0.259 0.000 2.985 46 C HA 0.933 5.393 4.460 0.000 0.000 0.314 46 C C -1.055 174.005 174.990 0.117 0.000 1.215 46 C CA 0.152 59.289 59.018 0.198 0.000 1.414 46 C CB 0.805 28.703 27.740 0.262 0.000 1.842 46 C HN 1.519 nan 8.230 nan 0.000 0.477 47 S N 3.550 119.315 115.700 0.109 0.000 2.535 47 S HA 0.787 5.257 4.470 0.000 0.000 0.272 47 S C -1.507 173.079 174.600 -0.024 0.000 1.149 47 S CA -0.594 57.641 58.200 0.058 0.000 0.888 47 S CB 1.004 64.241 63.200 0.062 0.000 1.110 47 S HN 1.251 nan 8.310 nan 0.000 0.463 48 V N 1.845 121.683 119.914 -0.127 0.000 2.604 48 V HA 0.892 5.012 4.120 0.000 0.000 0.305 48 V C -0.082 175.891 176.094 -0.202 0.000 1.043 48 V CA -0.883 61.206 62.300 -0.352 0.000 0.888 48 V CB 1.376 32.862 31.823 -0.561 0.000 0.995 48 V HN 1.210 nan 8.190 nan 0.000 0.429 49 R N 2.443 122.830 120.500 -0.188 0.000 2.740 49 R HA 0.620 4.960 4.340 0.000 0.000 0.273 49 R C -0.898 175.335 176.300 -0.112 0.000 0.998 49 R CA -0.869 55.163 56.100 -0.113 0.000 0.900 49 R CB 1.955 32.216 30.300 -0.065 0.000 1.223 49 R HN 0.592 nan 8.270 nan 0.000 0.466 50 Q N 2.085 121.834 119.800 -0.086 0.000 2.837 50 Q HA 0.091 4.431 4.340 0.000 0.000 0.235 50 Q C 0.524 176.494 176.000 -0.051 0.000 1.348 50 Q CA 0.248 56.007 55.803 -0.074 0.000 0.990 50 Q CB 0.554 29.252 28.738 -0.066 0.000 1.570 50 Q HN 0.847 nan 8.270 nan 0.000 0.575 51 S N 1.022 116.696 115.700 -0.044 0.000 2.380 51 S HA -0.213 4.257 4.470 0.000 0.000 0.229 51 S C 1.145 175.736 174.600 -0.016 0.000 1.050 51 S CA 1.319 59.505 58.200 -0.024 0.000 1.100 51 S CB -0.461 62.731 63.200 -0.013 0.000 0.984 51 S HN 0.574 nan 8.310 nan 0.000 0.434 52 S N -0.250 115.441 115.700 -0.015 0.000 2.713 52 S HA 0.772 5.242 4.470 0.000 0.000 0.296 52 S C 1.104 175.694 174.600 -0.018 0.000 1.114 52 S CA -0.179 58.017 58.200 -0.008 0.000 0.997 52 S CB 1.043 64.247 63.200 0.006 0.000 1.249 52 S HN 0.731 nan 8.310 nan 0.000 0.534 53 A N -0.249 122.566 122.820 -0.009 0.000 2.072 53 A HA 0.208 4.528 4.320 0.000 0.000 0.216 53 A C 1.628 179.190 177.584 -0.036 0.000 1.156 53 A CA 0.623 52.650 52.037 -0.016 0.000 0.701 53 A CB -0.426 18.575 19.000 0.003 0.000 0.816 53 A HN 0.795 nan 8.150 nan 0.000 0.458 54 Q N -0.711 119.076 119.800 -0.023 0.000 2.139 54 Q HA 0.227 4.567 4.340 0.000 0.000 0.219 54 Q C -0.977 174.984 176.000 -0.066 0.000 0.805 54 Q CA -0.165 55.602 55.803 -0.060 0.000 1.024 54 Q CB 0.418 29.200 28.738 0.073 0.000 1.163 54 Q HN 0.671 nan 8.270 nan 0.000 0.485 55 N N 0.375 119.048 118.700 -0.044 0.000 2.321 55 N HA 0.520 5.260 4.740 0.000 0.000 0.290 55 N C -1.241 174.243 175.510 -0.043 0.000 1.212 55 N CA -0.733 52.301 53.050 -0.027 0.000 0.767 55 N CB 1.896 40.385 38.487 0.004 0.000 1.494 55 N HN -0.125 nan 8.380 nan 0.000 0.479 56 R N 0.795 121.276 120.500 -0.030 0.000 2.686 56 R HA 0.434 4.774 4.340 0.000 0.000 0.286 56 R C -1.213 175.068 176.300 -0.032 0.000 0.969 56 R CA -0.806 55.256 56.100 -0.064 0.000 0.898 56 R CB 2.139 32.391 30.300 -0.080 0.000 1.183 56 R HN 0.403 nan 8.270 nan 0.000 0.456 57 K N 2.744 123.093 120.400 -0.085 0.000 2.507 57 K HA 0.296 4.616 4.320 0.000 0.000 0.252 57 K C -1.540 175.018 176.600 -0.069 0.000 0.943 57 K CA -0.551 55.728 56.287 -0.014 0.000 0.808 57 K CB 1.006 33.508 32.500 0.002 0.000 1.142 57 K HN 0.426 nan 8.250 nan 0.000 0.426 58 Y N 1.357 121.662 120.300 0.008 0.000 2.310 58 Y HA 0.278 4.828 4.550 0.000 0.000 0.326 58 Y C 0.228 176.138 175.900 0.018 0.000 1.151 58 Y CA -0.122 57.985 58.100 0.012 0.000 1.195 58 Y CB 2.207 40.670 38.460 0.004 0.000 1.210 58 Y HN 0.407 nan 8.280 nan 0.000 0.483 59 T N 5.301 119.955 114.554 0.166 0.000 2.847 59 T HA 0.593 4.943 4.350 0.000 0.000 0.291 59 T C -0.622 174.154 174.700 0.127 0.000 0.998 59 T CA -0.498 61.673 62.100 0.118 0.000 0.967 59 T CB 0.201 69.116 68.868 0.078 0.000 0.954 59 T HN 0.357 nan 8.240 nan 0.000 0.441 60 I N 3.063 123.700 120.570 0.111 0.000 2.509 60 I HA 0.550 4.720 4.170 0.000 0.000 0.293 60 I C -0.195 175.981 176.117 0.097 0.000 1.020 60 I CA -0.887 60.473 61.300 0.101 0.000 1.088 60 I CB 2.108 40.146 38.000 0.063 0.000 1.267 60 I HN 0.277 nan 8.210 nan 0.000 0.430 61 K N 4.519 124.988 120.400 0.116 0.000 2.464 61 K HA 0.799 5.119 4.320 0.000 0.000 0.253 61 K C -1.613 175.069 176.600 0.137 0.000 0.933 61 K CA -0.746 55.619 56.287 0.130 0.000 0.801 61 K CB 3.185 35.773 32.500 0.147 0.000 1.271 61 K HN 0.232 nan 8.250 nan 0.000 0.430 62 V N 1.710 121.705 119.914 0.135 0.000 2.789 62 V HA 0.360 4.480 4.120 0.000 0.000 0.311 62 V C -0.975 175.179 176.094 0.100 0.000 1.073 62 V CA -0.864 61.508 62.300 0.121 0.000 0.921 62 V CB 2.071 33.954 31.823 0.099 0.000 1.009 62 V HN 0.736 nan 8.190 nan 0.000 0.426 63 E N 2.269 122.504 120.200 0.059 0.000 2.191 63 E HA 0.574 4.924 4.350 0.000 0.000 0.263 63 E C -1.524 174.992 176.600 -0.139 0.000 0.881 63 E CA -0.517 55.820 56.400 -0.105 0.000 0.757 63 E CB 2.522 32.170 29.700 -0.087 0.000 1.147 63 E HN 0.438 nan 8.360 nan 0.000 0.414 64 V N 5.830 125.616 119.914 -0.215 0.000 2.347 64 V HA 0.351 4.471 4.120 0.000 0.000 0.280 64 V C -2.095 173.738 176.094 -0.435 0.000 1.021 64 V CA -1.651 60.468 62.300 -0.300 0.000 0.847 64 V CB 1.183 32.976 31.823 -0.049 0.000 0.990 64 V HN 0.555 nan 8.190 nan 0.000 0.444 65 P HA 0.400 nan 4.420 nan 0.000 0.287 65 P C -1.239 175.659 177.300 -0.670 0.000 1.270 65 P CA -1.000 61.755 63.100 -0.576 0.000 0.844 65 P CB 1.969 33.369 31.700 -0.501 0.000 1.068 66 K N 2.930 122.818 120.400 -0.853 0.000 2.300 66 K HA 0.265 4.585 4.320 0.000 0.000 0.264 66 K C -0.362 175.877 176.600 -0.601 0.000 1.083 66 K CA -0.793 54.894 56.287 -1.001 0.000 0.958 66 K CB -0.860 30.395 32.500 -2.076 0.000 1.318 66 K HN 0.308 nan 8.250 nan 0.000 0.448 67 V N 1.657 121.337 119.914 -0.390 0.000 2.655 67 V HA 0.719 4.839 4.120 0.000 0.000 0.300 67 V C 0.192 176.167 176.094 -0.198 0.000 1.044 67 V CA -0.218 61.932 62.300 -0.249 0.000 1.095 67 V CB 0.460 32.182 31.823 -0.168 0.000 0.952 67 V HN 0.743 nan 8.190 nan 0.000 0.485 68 A N 3.235 125.966 122.820 -0.149 0.000 2.609 68 A HA 0.805 5.125 4.320 0.000 0.000 0.291 68 A C -0.314 177.229 177.584 -0.069 0.000 1.096 68 A CA -0.622 51.354 52.037 -0.102 0.000 0.684 68 A CB 1.787 20.725 19.000 -0.103 0.000 1.282 68 A HN 0.888 nan 8.150 nan 0.000 0.412 69 T N 1.651 116.178 114.554 -0.046 0.000 2.772 69 T HA 0.539 4.889 4.350 0.000 0.000 0.288 69 T C -0.392 174.294 174.700 -0.023 0.000 0.994 69 T CA -0.102 61.978 62.100 -0.033 0.000 0.951 69 T CB 0.964 69.817 68.868 -0.025 0.000 0.933 69 T HN 0.642 nan 8.240 nan 0.000 0.447 70 Q N 2.212 122.000 119.800 -0.020 0.000 2.312 70 Q HA 0.440 4.780 4.340 0.000 0.000 0.263 70 Q C -0.950 175.046 176.000 -0.007 0.000 0.995 70 Q CA -0.639 55.158 55.803 -0.011 0.000 0.853 70 Q CB 1.178 29.911 28.738 -0.009 0.000 1.300 70 Q HN 0.478 nan 8.270 nan 0.000 0.448 71 T N 3.502 118.054 114.554 -0.003 0.000 2.891 71 T HA 0.318 4.668 4.350 0.000 0.000 0.315 71 T C -0.749 173.951 174.700 0.001 0.000 1.054 71 T CA -0.332 61.767 62.100 -0.002 0.000 0.958 71 T CB 0.212 69.080 68.868 -0.001 0.000 1.008 71 T HN 0.349 nan 8.240 nan 0.000 0.521 72 V N 2.549 122.464 119.914 0.001 0.000 2.347 72 V HA 0.626 4.746 4.120 0.000 0.000 0.280 72 V C 1.169 177.265 176.094 0.002 0.000 1.021 72 V CA -0.626 61.675 62.300 0.002 0.000 0.847 72 V CB 0.823 32.647 31.823 0.002 0.000 0.990 72 V HN 1.051 nan 8.190 nan 0.000 0.444 73 G N 3.711 112.513 108.800 0.003 0.000 2.246 73 G HA2 0.044 4.004 3.960 0.000 0.000 0.273 73 G HA3 0.044 4.004 3.960 0.000 0.000 0.273 73 G C 1.127 176.027 174.900 0.002 0.000 1.055 73 G CA 0.490 45.592 45.100 0.002 0.000 0.851 73 G HN 2.283 nan 8.290 nan 0.000 0.500 74 G N -3.226 105.575 108.800 0.001 0.000 2.189 74 G HA2 -0.021 3.939 3.960 0.000 0.000 0.267 74 G HA3 -0.021 3.939 3.960 0.000 0.000 0.267 74 G C 0.375 175.275 174.900 -0.000 0.000 0.975 74 G CA 0.795 45.895 45.100 0.001 0.000 0.644 74 G HN 1.789 nan 8.290 nan 0.000 0.537 75 V N 0.497 120.410 119.914 -0.001 0.000 2.495 75 V HA 0.494 4.614 4.120 0.000 0.000 0.298 75 V C 0.198 176.290 176.094 -0.003 0.000 1.031 75 V CA -1.149 61.150 62.300 -0.002 0.000 0.871 75 V CB 1.872 33.694 31.823 -0.001 0.000 0.988 75 V HN 0.348 nan 8.190 nan 0.000 0.432 76 E N 4.586 124.783 120.200 -0.004 0.000 2.259 76 E HA 0.554 4.904 4.350 0.000 0.000 0.281 76 E C -1.175 175.420 176.600 -0.008 0.000 1.037 76 E CA -0.274 56.122 56.400 -0.007 0.000 0.854 76 E CB 1.406 31.101 29.700 -0.008 0.000 1.051 76 E HN 0.458 nan 8.360 nan 0.000 0.409 77 L N 4.725 125.942 121.223 -0.010 0.000 2.381 77 L HA 0.442 4.782 4.340 0.000 0.000 0.268 77 L C -2.279 174.580 176.870 -0.018 0.000 0.997 77 L CA -2.491 52.342 54.840 -0.012 0.000 0.818 77 L CB 2.119 44.173 42.059 -0.009 0.000 1.310 77 L HN 0.348 nan 8.230 nan 0.000 0.416 78 P HA 0.187 nan 4.420 nan 0.000 0.276 78 P C -0.849 176.430 177.300 -0.035 0.000 1.243 78 P CA 0.036 63.118 63.100 -0.030 0.000 0.768 78 P CB 2.295 33.979 31.700 -0.026 0.000 0.856 79 V N 2.661 122.545 119.914 -0.050 0.000 3.103 79 V HA 0.819 4.939 4.120 0.000 0.000 0.311 79 V C -1.499 174.539 176.094 -0.093 0.000 1.322 79 V CA -1.075 61.192 62.300 -0.054 0.000 1.063 79 V CB 2.264 34.066 31.823 -0.036 0.000 1.090 79 V HN 0.624 nan 8.190 nan 0.000 0.462 80 A N 0.741 123.501 122.820 -0.099 0.000 2.304 80 A HA 0.822 5.142 4.320 0.000 0.000 0.314 80 A C 0.761 178.253 177.584 -0.153 0.000 1.187 80 A CA 0.191 52.125 52.037 -0.172 0.000 0.810 80 A CB 1.357 20.251 19.000 -0.177 0.000 1.183 80 A HN 1.810 nan 8.150 nan 0.000 0.487 81 A N 3.023 125.694 122.820 -0.249 0.000 1.908 81 A HA 0.212 4.532 4.320 0.000 0.000 0.218 81 A C 0.850 178.440 177.584 0.010 0.000 1.181 81 A CA 1.696 53.642 52.037 -0.152 0.000 0.627 81 A CB -0.348 18.502 19.000 -0.250 0.000 0.818 81 A HN 1.435 nan 8.150 nan 0.000 0.445 82 W N -3.702 117.574 121.300 -0.041 0.000 2.937 82 W HA 0.729 5.389 4.660 0.000 0.000 0.360 82 W C -1.154 175.308 176.519 -0.095 0.000 1.215 82 W CA -1.150 56.174 57.345 -0.035 0.000 1.183 82 W CB 0.508 29.957 29.460 -0.017 0.000 1.458 82 W HN -0.087 nan 8.180 nan 0.000 0.574 83 R N 1.027 121.714 120.500 0.311 0.000 2.686 83 R HA 0.520 4.860 4.340 0.000 0.000 0.283 83 R C -0.776 175.499 176.300 -0.041 0.000 0.978 83 R CA -0.725 55.352 56.100 -0.038 0.000 0.897 83 R CB 2.654 32.734 30.300 -0.367 0.000 1.192 83 R HN 0.423 nan 8.270 nan 0.000 0.457 84 S N 1.605 117.239 115.700 -0.111 0.000 2.525 84 S HA 0.513 4.983 4.470 0.000 0.000 0.290 84 S C -1.415 172.994 174.600 -0.318 0.000 1.152 84 S CA -0.427 57.744 58.200 -0.049 0.000 1.072 84 S CB 0.481 63.750 63.200 0.115 0.000 1.027 84 S HN 0.411 nan 8.310 nan 0.000 0.500 85 Y N 3.570 123.921 120.300 0.084 0.000 2.326 85 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 85 Y C -0.267 175.667 175.900 0.058 0.000 0.962 85 Y CA -0.895 57.246 58.100 0.067 0.000 1.167 85 Y CB 1.395 39.889 38.460 0.057 0.000 1.148 85 Y HN 0.527 nan 8.280 nan 0.000 0.463 86 L N 3.093 124.425 121.223 0.182 0.000 2.295 86 L HA 0.730 5.070 4.340 0.000 0.000 0.285 86 L C -0.324 176.624 176.870 0.131 0.000 1.035 86 L CA -0.052 54.865 54.840 0.128 0.000 0.806 86 L CB 1.629 43.742 42.059 0.090 0.000 1.214 86 L HN 0.506 nan 8.230 nan 0.000 0.426 87 S N 6.895 122.657 115.700 0.102 0.000 2.789 87 S HA 0.695 5.165 4.470 0.000 0.000 0.286 87 S C -0.695 173.944 174.600 0.065 0.000 1.153 87 S CA -0.808 57.444 58.200 0.088 0.000 1.084 87 S CB 0.353 63.601 63.200 0.081 0.000 1.036 87 S HN 0.727 nan 8.310 nan 0.000 0.484 88 M N 3.241 122.878 119.600 0.061 0.000 2.456 88 M HA 0.681 5.161 4.480 0.000 0.000 0.324 88 M C -1.294 175.042 176.300 0.059 0.000 1.124 88 M CA -0.706 54.624 55.300 0.049 0.000 0.959 88 M CB 1.876 34.495 32.600 0.032 0.000 1.692 88 M HN 0.281 nan 8.290 nan 0.000 0.444 89 K N 2.769 123.202 120.400 0.055 0.000 2.463 89 K HA 0.651 4.971 4.320 0.000 0.000 0.255 89 K C -1.883 174.757 176.600 0.067 0.000 0.942 89 K CA -0.710 55.617 56.287 0.068 0.000 0.814 89 K CB 2.578 35.111 32.500 0.054 0.000 1.122 89 K HN 0.666 nan 8.250 nan 0.000 0.425 90 L N 2.268 123.552 121.223 0.101 0.000 2.325 90 L HA 0.440 4.780 4.340 0.000 0.000 0.281 90 L C -1.089 175.861 176.870 0.133 0.000 1.004 90 L CA 0.120 55.016 54.840 0.094 0.000 0.823 90 L CB 1.971 44.066 42.059 0.060 0.000 1.236 90 L HN 0.510 nan 8.230 nan 0.000 0.415 91 T N 6.644 121.252 114.554 0.090 0.000 2.772 91 T HA 0.626 4.976 4.350 0.000 0.000 0.288 91 T C -0.166 174.584 174.700 0.082 0.000 0.994 91 T CA -0.058 62.093 62.100 0.085 0.000 0.951 91 T CB 0.485 69.387 68.868 0.057 0.000 0.933 91 T HN 0.405 nan 8.240 nan 0.000 0.447 92 I N 5.974 126.603 120.570 0.098 0.000 2.474 92 I HA 0.397 4.567 4.170 0.000 0.000 0.294 92 I C -2.121 174.030 176.117 0.057 0.000 1.005 92 I CA -2.808 58.542 61.300 0.084 0.000 1.113 92 I CB 2.496 40.564 38.000 0.114 0.000 1.289 92 I HN 0.334 nan 8.210 nan 0.000 0.436 93 P HA 0.164 nan 4.420 nan 0.000 0.274 93 P C 0.885 178.154 177.300 -0.052 0.000 1.231 93 P CA -0.252 62.880 63.100 0.055 0.000 0.790 93 P CB 1.012 32.827 31.700 0.191 0.000 0.951 94 I N -2.544 117.867 120.570 -0.266 0.000 2.756 94 I HA -0.144 4.026 4.170 0.000 0.000 0.262 94 I C 1.048 176.915 176.117 -0.416 0.000 1.225 94 I CA 1.329 62.402 61.300 -0.379 0.000 1.472 94 I CB -0.928 36.766 38.000 -0.510 0.000 1.094 94 I HN -0.035 nan 8.210 nan 0.000 0.454 95 F N 2.579 122.539 119.950 0.016 0.000 2.802 95 F HA 0.333 4.860 4.527 0.000 0.000 0.300 95 F C 1.780 177.589 175.800 0.015 0.000 1.168 95 F CA -0.020 57.988 58.000 0.013 0.000 1.433 95 F CB -0.759 38.247 39.000 0.011 0.000 1.115 95 F HN 0.034 nan 8.300 nan 0.000 0.582 96 A N 0.444 123.332 122.820 0.113 0.000 2.450 96 A HA 0.405 4.725 4.320 0.000 0.000 0.255 96 A C 0.694 178.311 177.584 0.055 0.000 1.096 96 A CA -0.175 51.912 52.037 0.084 0.000 0.778 96 A CB -0.110 18.929 19.000 0.064 0.000 1.031 96 A HN 0.149 nan 8.150 nan 0.000 0.494 97 T N 1.697 116.283 114.554 0.053 0.000 2.754 97 T HA 0.092 4.442 4.350 0.000 0.000 0.286 97 T C 1.462 176.178 174.700 0.027 0.000 0.997 97 T CA -0.377 61.745 62.100 0.038 0.000 0.982 97 T CB 0.352 69.242 68.868 0.036 0.000 1.027 97 T HN 0.698 nan 8.240 nan 0.000 0.529 98 N N 0.965 119.678 118.700 0.020 0.000 2.244 98 N HA -0.094 4.646 4.740 0.000 0.000 0.183 98 N C 2.226 177.741 175.510 0.008 0.000 1.016 98 N CA 1.216 54.274 53.050 0.014 0.000 0.866 98 N CB -0.435 38.059 38.487 0.012 0.000 0.980 98 N HN 0.645 nan 8.380 nan 0.000 0.430 99 S N 0.447 116.153 115.700 0.010 0.000 2.402 99 S HA -0.065 4.405 4.470 0.000 0.000 0.229 99 S C 1.376 175.980 174.600 0.006 0.000 1.021 99 S CA 0.865 59.069 58.200 0.006 0.000 0.974 99 S CB -0.100 63.105 63.200 0.008 0.000 0.800 99 S HN 0.077 nan 8.310 nan 0.000 0.484 100 D N 1.149 121.557 120.400 0.014 0.000 2.144 100 D HA 0.025 4.665 4.640 0.000 0.000 0.200 100 D C 1.958 178.262 176.300 0.007 0.000 0.978 100 D CA 0.897 54.907 54.000 0.016 0.000 0.833 100 D CB -0.614 40.206 40.800 0.033 0.000 0.961 100 D HN 0.453 nan 8.370 nan 0.000 0.470 101 C N 0.828 120.130 119.300 0.004 0.000 2.457 101 C HA -0.016 4.444 4.460 0.000 0.000 0.278 101 C C 2.507 177.479 174.990 -0.031 0.000 1.309 101 C CA 0.147 59.157 59.018 -0.013 0.000 1.735 101 C CB -0.612 27.122 27.740 -0.009 0.000 1.992 101 C HN 0.398 nan 8.230 nan 0.000 0.493 102 E N 0.445 120.631 120.200 -0.023 0.000 2.110 102 E HA -0.214 4.137 4.350 0.000 0.000 0.193 102 E C 1.962 178.544 176.600 -0.030 0.000 0.988 102 E CA 0.912 57.294 56.400 -0.030 0.000 0.804 102 E CB -0.203 29.485 29.700 -0.020 0.000 0.745 102 E HN 0.409 nan 8.360 nan 0.000 0.458 103 L N 0.935 122.146 121.223 -0.020 0.000 2.042 103 L HA -0.198 4.142 4.340 0.000 0.000 0.210 103 L C 2.117 178.972 176.870 -0.025 0.000 1.076 103 L CA 1.508 56.337 54.840 -0.018 0.000 0.749 103 L CB -0.420 41.634 42.059 -0.009 0.000 0.893 103 L HN 0.170 nan 8.230 nan 0.000 0.432 104 I N -1.994 118.558 120.570 -0.030 0.000 2.179 104 I HA -0.304 3.866 4.170 0.000 0.000 0.242 104 I C 2.325 178.408 176.117 -0.057 0.000 1.088 104 I CA 1.001 62.277 61.300 -0.040 0.000 1.357 104 I CB -0.429 37.543 38.000 -0.047 0.000 1.051 104 I HN 0.032 nan 8.210 nan 0.000 0.409 105 V N 0.905 120.777 119.914 -0.069 0.000 2.295 105 V HA -0.283 3.837 4.120 0.000 0.000 0.246 105 V C 2.427 178.484 176.094 -0.061 0.000 1.049 105 V CA 1.871 64.122 62.300 -0.081 0.000 1.024 105 V CB -0.667 31.103 31.823 -0.090 0.000 0.648 105 V HN 0.373 nan 8.190 nan 0.000 0.447 106 K N 0.200 120.572 120.400 -0.047 0.000 2.103 106 K HA -0.145 4.175 4.320 0.000 0.000 0.207 106 K C 2.268 178.848 176.600 -0.034 0.000 1.048 106 K CA 1.491 57.755 56.287 -0.037 0.000 0.930 106 K CB -0.425 32.058 32.500 -0.029 0.000 0.716 106 K HN 0.490 nan 8.250 nan 0.000 0.444 107 A N 1.063 123.864 122.820 -0.032 0.000 1.898 107 A HA -0.148 4.172 4.320 0.000 0.000 0.216 107 A C 2.097 179.663 177.584 -0.030 0.000 1.181 107 A CA 1.414 53.435 52.037 -0.027 0.000 0.620 107 A CB -0.408 18.578 19.000 -0.022 0.000 0.819 107 A HN 0.180 nan 8.150 nan 0.000 0.442 108 M N -0.876 118.700 119.600 -0.039 0.000 2.229 108 M HA -0.203 4.277 4.480 0.000 0.000 0.264 108 M C 2.377 178.654 176.300 -0.039 0.000 1.063 108 M CA 1.457 56.732 55.300 -0.041 0.000 1.114 108 M CB -0.409 32.157 32.600 -0.056 0.000 1.387 108 M HN 0.512 nan 8.290 nan 0.000 0.420 109 Q N -0.260 119.515 119.800 -0.042 0.000 2.079 109 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 109 Q C 2.259 178.242 176.000 -0.029 0.000 0.974 109 Q CA 1.425 57.205 55.803 -0.038 0.000 0.840 109 Q CB -0.379 28.334 28.738 -0.042 0.000 0.898 109 Q HN 0.659 nan 8.270 nan 0.000 0.430 110 G N 1.148 109.932 108.800 -0.026 0.000 2.408 110 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 110 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 110 G C 1.415 176.304 174.900 -0.019 0.000 1.150 110 G CA 0.464 45.551 45.100 -0.021 0.000 0.776 110 G HN 0.226 nan 8.290 nan 0.000 0.542 111 L N 0.221 121.432 121.223 -0.019 0.000 2.042 111 L HA 0.040 4.380 4.340 0.000 0.000 0.210 111 L C 2.301 179.162 176.870 -0.014 0.000 1.076 111 L CA 1.571 56.401 54.840 -0.016 0.000 0.749 111 L CB -0.133 41.917 42.059 -0.016 0.000 0.893 111 L HN 0.198 nan 8.230 nan 0.000 0.432 112 L N -0.846 120.368 121.223 -0.015 0.000 2.607 112 L HA 0.091 4.431 4.340 0.000 0.000 0.228 112 L C 0.945 177.808 176.870 -0.012 0.000 1.123 112 L CA -0.228 54.605 54.840 -0.011 0.000 0.890 112 L CB -0.456 41.596 42.059 -0.011 0.000 1.103 112 L HN 0.128 nan 8.230 nan 0.000 0.468 113 K N 1.407 121.799 120.400 -0.014 0.000 2.436 113 K HA -0.033 4.287 4.320 0.000 0.000 0.275 113 K C -0.364 176.229 176.600 -0.011 0.000 0.999 113 K CA -0.279 56.000 56.287 -0.014 0.000 0.980 113 K CB 0.521 33.012 32.500 -0.015 0.000 0.919 113 K HN -0.085 nan 8.250 nan 0.000 0.484 114 D N 1.949 122.344 120.400 -0.009 0.000 2.533 114 D HA 0.062 4.702 4.640 0.000 0.000 0.236 114 D C 1.065 177.359 176.300 -0.010 0.000 1.137 114 D CA 2.187 56.182 54.000 -0.007 0.000 0.867 114 D CB 0.459 41.255 40.800 -0.006 0.000 1.170 114 D HN 0.748 nan 8.370 nan 0.000 0.474 115 G N 2.443 111.237 108.800 -0.010 0.000 2.268 115 G HA2 -0.303 3.657 3.960 0.000 0.000 0.240 115 G HA3 -0.303 3.657 3.960 0.000 0.000 0.240 115 G C 0.490 175.378 174.900 -0.020 0.000 1.010 115 G CA -0.278 44.813 45.100 -0.014 0.000 0.618 115 G HN 0.543 nan 8.290 nan 0.000 0.516 116 N N 2.089 120.778 118.700 -0.019 0.000 2.482 116 N HA 0.350 5.090 4.740 0.000 0.000 0.260 116 N C -0.578 174.915 175.510 -0.028 0.000 1.236 116 N CA -1.063 51.973 53.050 -0.023 0.000 0.938 116 N CB 0.951 39.426 38.487 -0.020 0.000 1.128 116 N HN 0.143 nan 8.380 nan 0.000 0.448 117 P HA -0.229 nan 4.420 nan 0.000 0.218 117 P C 1.452 178.731 177.300 -0.034 0.000 1.165 117 P CA 1.527 64.599 63.100 -0.047 0.000 0.922 117 P CB 0.247 31.914 31.700 -0.055 0.000 0.794 118 I N 0.841 121.398 120.570 -0.022 0.000 2.099 118 I HA -0.170 4.000 4.170 0.000 0.000 0.239 118 I C -0.176 175.939 176.117 -0.004 0.000 1.066 118 I CA 2.298 63.591 61.300 -0.010 0.000 1.324 118 I CB -2.068 35.928 38.000 -0.006 0.000 1.037 118 I HN 0.076 nan 8.210 nan 0.000 0.401 119 P HA -0.112 nan 4.420 nan 0.000 0.218 119 P C 1.626 178.928 177.300 0.003 0.000 1.148 119 P CA 1.528 64.629 63.100 0.002 0.000 0.822 119 P CB -0.060 31.640 31.700 0.000 0.000 0.784 120 S N 0.577 116.274 115.700 -0.006 0.000 2.359 120 S HA -0.137 4.333 4.470 0.000 0.000 0.224 120 S C 2.263 176.865 174.600 0.004 0.000 1.035 120 S CA 1.546 59.742 58.200 -0.006 0.000 1.018 120 S CB -1.075 62.110 63.200 -0.024 0.000 0.876 120 S HN 0.219 nan 8.310 nan 0.000 0.448 121 A N 1.630 124.450 122.820 0.001 0.000 1.858 121 A HA -0.051 4.269 4.320 0.000 0.000 0.216 121 A C 2.113 179.715 177.584 0.030 0.000 1.190 121 A CA 1.344 53.394 52.037 0.022 0.000 0.617 121 A CB -0.836 18.176 19.000 0.019 0.000 0.827 121 A HN 0.465 nan 8.150 nan 0.000 0.443 122 I N -0.074 120.509 120.570 0.022 0.000 2.163 122 I HA -0.321 3.849 4.170 0.000 0.000 0.243 122 I C 2.867 178.999 176.117 0.024 0.000 1.085 122 I CA 1.286 62.600 61.300 0.023 0.000 1.347 122 I CB -0.350 37.663 38.000 0.022 0.000 1.044 122 I HN 0.358 nan 8.210 nan 0.000 0.408 123 A N 0.318 123.152 122.820 0.024 0.000 2.121 123 A HA 0.075 4.395 4.320 0.000 0.000 0.218 123 A C 2.190 179.790 177.584 0.028 0.000 1.154 123 A CA 1.528 53.581 52.037 0.027 0.000 0.679 123 A CB -0.479 18.535 19.000 0.023 0.000 0.795 123 A HN 0.453 nan 8.150 nan 0.000 0.458 124 A N -1.349 121.490 122.820 0.031 0.000 2.387 124 A HA 0.308 4.628 4.320 0.000 0.000 0.234 124 A C 0.724 178.329 177.584 0.035 0.000 1.253 124 A CA 0.184 52.243 52.037 0.036 0.000 0.894 124 A CB -0.291 18.738 19.000 0.049 0.000 0.963 124 A HN 0.402 nan 8.150 nan 0.000 0.508 125 N N 0.323 119.039 118.700 0.027 0.000 2.735 125 N HA -0.156 4.584 4.740 0.000 0.000 0.248 125 N C 0.090 175.617 175.510 0.027 0.000 1.083 125 N CA 1.204 54.263 53.050 0.016 0.000 0.703 125 N CB -1.216 37.273 38.487 0.003 0.000 1.005 125 N HN 0.866 nan 8.380 nan 0.000 0.550 126 S N -2.343 113.388 115.700 0.053 0.000 2.740 126 S HA 0.880 5.350 4.470 0.000 0.000 0.300 126 S C 0.515 175.174 174.600 0.100 0.000 1.147 126 S CA -0.029 58.222 58.200 0.085 0.000 0.871 126 S CB 2.433 65.730 63.200 0.162 0.000 1.173 126 S HN 0.203 nan 8.310 nan 0.000 0.510 127 G N -0.290 108.597 108.800 0.145 0.000 2.583 127 G HA2 0.597 4.557 3.960 0.000 0.000 0.280 127 G HA3 0.597 4.557 3.960 0.000 0.000 0.280 127 G C -0.733 174.288 174.900 0.202 0.000 1.376 127 G CA -0.906 44.277 45.100 0.139 0.000 1.043 127 G HN 0.644 nan 8.290 nan 0.000 0.538 128 I N 0.804 121.456 120.570 0.137 0.000 2.353 128 I HA 0.469 4.639 4.170 0.000 0.000 0.293 128 I C -0.396 175.802 176.117 0.135 0.000 0.992 128 I CA -0.242 61.088 61.300 0.050 0.000 1.268 128 I CB 0.447 38.451 38.000 0.007 0.000 1.387 128 I HN 0.685 nan 8.210 nan 0.000 0.478 129 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