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 2izm_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 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.027 115.782 115.700 0.092 0.000 2.551 2 S HA 0.340 4.810 4.470 0.000 0.000 0.325 2 S C -0.339 174.351 174.600 0.151 0.000 0.963 2 S CA 0.150 58.426 58.200 0.127 0.000 0.876 2 S CB 0.189 63.471 63.200 0.137 0.000 1.132 2 S HN 1.755 nan 8.310 nan 0.000 0.458 3 N N 3.251 122.044 118.700 0.155 0.000 2.461 3 N HA 0.077 4.817 4.740 0.000 0.000 0.188 3 N C 0.090 175.786 175.510 0.309 0.000 1.134 3 N CA -0.047 53.107 53.050 0.174 0.000 0.878 3 N CB -0.177 38.380 38.487 0.116 0.000 0.972 3 N HN 0.432 nan 8.380 nan 0.000 0.456 4 F N 3.123 123.135 119.950 0.103 0.000 2.666 4 F HA 0.267 4.794 4.527 0.000 0.000 0.362 4 F C 0.224 176.105 175.800 0.136 0.000 1.190 4 F CA -1.177 56.864 58.000 0.068 0.000 1.328 4 F CB -1.346 37.571 39.000 -0.138 0.000 1.682 4 F HN -0.014 nan 8.300 nan 0.000 0.623 5 T N -0.161 114.696 114.554 0.506 0.000 2.949 5 T HA 0.495 4.845 4.350 0.000 0.000 0.287 5 T C -0.265 174.746 174.700 0.520 0.000 1.034 5 T CA -1.015 61.292 62.100 0.345 0.000 1.018 5 T CB 1.878 70.889 68.868 0.240 0.000 1.135 5 T HN 0.455 nan 8.240 nan 0.000 0.532 6 Q N 0.599 120.586 119.800 0.312 0.000 2.299 6 Q HA 0.599 4.939 4.340 0.000 0.000 0.246 6 Q C -0.972 175.188 176.000 0.266 0.000 0.935 6 Q CA -0.932 55.034 55.803 0.272 0.000 0.887 6 Q CB 0.571 29.367 28.738 0.097 0.000 1.223 6 Q HN 0.773 nan 8.270 nan 0.000 0.439 7 F N -1.934 118.025 119.950 0.015 0.000 2.664 7 F HA 0.657 5.184 4.527 -0.000 0.000 0.317 7 F C -1.424 174.327 175.800 -0.082 0.000 1.108 7 F CA -1.639 56.328 58.000 -0.055 0.000 0.957 7 F CB 0.992 39.923 39.000 -0.115 0.000 1.365 7 F HN 0.254 nan 8.300 nan 0.000 0.475 8 V N 3.412 123.385 119.914 0.098 0.000 2.372 8 V HA 0.092 4.212 4.120 0.000 0.000 0.261 8 V C 0.697 176.808 176.094 0.027 0.000 1.055 8 V CA -0.183 62.101 62.300 -0.028 0.000 0.930 8 V CB 0.569 32.390 31.823 -0.003 0.000 1.031 8 V HN 0.887 nan 8.190 nan 0.000 0.479 9 L N 6.680 127.810 121.223 -0.156 0.000 2.049 9 L HA 0.152 4.492 4.340 0.000 0.000 0.203 9 L C 0.850 177.689 176.870 -0.051 0.000 1.074 9 L CA 1.930 56.727 54.840 -0.071 0.000 0.749 9 L CB 0.349 42.280 42.059 -0.214 0.000 0.907 9 L HN 0.420 nan 8.230 nan 0.000 0.439 10 V N 1.419 121.250 119.914 -0.139 0.000 2.334 10 V HA 0.285 4.405 4.120 0.000 0.000 0.281 10 V C -1.000 175.047 176.094 -0.078 0.000 1.016 10 V CA -0.890 61.356 62.300 -0.091 0.000 0.832 10 V CB 0.977 32.726 31.823 -0.123 0.000 0.999 10 V HN 0.204 nan 8.190 nan 0.000 0.439 11 D N 4.259 124.637 120.400 -0.037 0.000 2.313 11 D HA 0.243 4.883 4.640 0.000 0.000 0.239 11 D C 0.060 176.345 176.300 -0.024 0.000 1.142 11 D CA -0.153 53.829 54.000 -0.030 0.000 0.847 11 D CB 0.823 41.614 40.800 -0.015 0.000 1.082 11 D HN 0.435 nan 8.370 nan 0.000 0.480 12 N N 2.895 121.578 118.700 -0.029 0.000 2.599 12 N HA 0.254 4.994 4.740 0.000 0.000 0.309 12 N C 0.291 175.791 175.510 -0.018 0.000 1.743 12 N CA -0.218 52.819 53.050 -0.020 0.000 0.918 12 N CB 1.082 39.555 38.487 -0.023 0.000 1.339 12 N HN 0.665 nan 8.380 nan 0.000 0.493 13 G N 0.581 109.372 108.800 -0.016 0.000 2.371 13 G HA2 -0.229 3.731 3.960 0.000 0.000 0.299 13 G HA3 -0.229 3.731 3.960 0.000 0.000 0.299 13 G C 1.169 176.060 174.900 -0.015 0.000 1.014 13 G CA 0.920 46.011 45.100 -0.013 0.000 1.097 13 G HN 0.766 nan 8.290 nan 0.000 0.512 14 G N -1.328 107.460 108.800 -0.020 0.000 2.302 14 G HA2 -0.052 3.908 3.960 0.000 0.000 0.263 14 G HA3 -0.052 3.908 3.960 0.000 0.000 0.263 14 G C 0.817 175.703 174.900 -0.023 0.000 0.995 14 G CA 1.604 46.691 45.100 -0.021 0.000 0.622 14 G HN 2.578 nan 8.290 nan 0.000 0.538 15 T N -2.755 111.786 114.554 -0.022 0.000 2.842 15 T HA 0.656 5.006 4.350 0.000 0.000 0.308 15 T C 1.034 175.719 174.700 -0.026 0.000 1.041 15 T CA 0.559 62.646 62.100 -0.022 0.000 0.964 15 T CB 1.254 70.113 68.868 -0.016 0.000 0.972 15 T HN 2.151 nan 8.240 nan 0.000 0.460 16 G N 2.559 111.339 108.800 -0.034 0.000 2.165 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 16 G C -0.479 174.385 174.900 -0.060 0.000 1.035 16 G CA -0.550 44.526 45.100 -0.040 0.000 0.744 16 G HN 0.788 nan 8.290 nan 0.000 0.501 17 D N 0.027 120.386 120.400 -0.069 0.000 2.348 17 D HA 0.405 5.045 4.640 0.000 0.000 0.253 17 D C 0.696 176.907 176.300 -0.148 0.000 1.161 17 D CA -0.056 53.889 54.000 -0.093 0.000 0.876 17 D CB 1.705 42.461 40.800 -0.073 0.000 1.160 17 D HN 0.095 nan 8.370 nan 0.000 0.459 18 V N 3.160 122.940 119.914 -0.223 0.000 2.372 18 V HA 0.140 4.260 4.120 0.000 0.000 0.261 18 V C 0.832 176.730 176.094 -0.326 0.000 1.055 18 V CA -0.005 62.071 62.300 -0.373 0.000 0.930 18 V CB 0.989 32.380 31.823 -0.720 0.000 1.031 18 V HN 0.472 nan 8.190 nan 0.000 0.479 19 T N 4.887 119.283 114.554 -0.264 0.000 2.867 19 T HA 0.619 4.969 4.350 0.000 0.000 0.282 19 T C -0.708 173.827 174.700 -0.276 0.000 1.000 19 T CA -0.287 61.669 62.100 -0.239 0.000 1.042 19 T CB 1.507 70.287 68.868 -0.146 0.000 0.973 19 T HN 0.366 nan 8.240 nan 0.000 0.465 20 V N 3.443 123.131 119.914 -0.376 0.000 2.604 20 V HA 0.852 4.972 4.120 0.000 0.000 0.305 20 V C -0.217 175.785 176.094 -0.153 0.000 1.043 20 V CA -0.537 61.567 62.300 -0.327 0.000 0.888 20 V CB 1.581 33.059 31.823 -0.575 0.000 0.995 20 V HN 1.127 nan 8.190 nan 0.000 0.429 21 A N 6.877 129.722 122.820 0.042 0.000 2.380 21 A HA 0.959 5.279 4.320 0.000 0.000 0.315 21 A C -2.945 174.690 177.584 0.086 0.000 1.101 21 A CA -2.084 50.022 52.037 0.115 0.000 0.771 21 A CB 1.848 20.846 19.000 -0.002 0.000 1.287 21 A HN 0.624 nan 8.150 nan 0.000 0.436 22 P HA 0.042 nan 4.420 nan 0.000 0.261 22 P C 0.537 177.582 177.300 -0.425 0.000 1.183 22 P CA 0.802 63.490 63.100 -0.687 0.000 0.761 22 P CB 0.793 31.806 31.700 -1.144 0.000 0.785 23 S N 1.263 116.780 115.700 -0.305 0.000 2.628 23 S HA 0.246 4.716 4.470 0.000 0.000 0.246 23 S C 0.417 174.973 174.600 -0.074 0.000 1.062 23 S CA -0.137 57.980 58.200 -0.139 0.000 1.028 23 S CB 0.084 63.261 63.200 -0.037 0.000 0.985 23 S HN 0.400 nan 8.310 nan 0.000 0.551 24 N N -0.320 118.362 118.700 -0.029 0.000 2.935 24 N HA 0.356 5.096 4.740 0.000 0.000 0.248 24 N C -1.911 173.752 175.510 0.255 0.000 1.276 24 N CA -0.603 52.502 53.050 0.091 0.000 0.906 24 N CB 1.063 39.600 38.487 0.083 0.000 1.564 24 N HN 0.176 nan 8.380 nan 0.000 0.500 25 F N 0.588 120.596 119.950 0.096 0.000 2.901 25 F HA 0.433 4.960 4.527 0.000 0.000 0.329 25 F C 0.312 176.129 175.800 0.027 0.000 1.185 25 F CA -0.532 57.517 58.000 0.083 0.000 1.114 25 F CB 0.670 39.776 39.000 0.176 0.000 1.199 25 F HN 0.591 nan 8.300 nan 0.000 0.513 26 A N 0.997 123.935 122.820 0.198 0.000 2.477 26 A HA 0.158 4.478 4.320 0.000 0.000 0.246 26 A C 0.741 178.360 177.584 0.059 0.000 1.078 26 A CA 0.263 52.343 52.037 0.073 0.000 0.770 26 A CB -0.077 18.959 19.000 0.060 0.000 1.011 26 A HN 0.632 nan 8.150 nan 0.000 0.494 27 N N 0.712 119.408 118.700 -0.008 0.000 2.747 27 N HA -0.216 4.524 4.740 0.000 0.000 0.249 27 N C 0.906 176.416 175.510 0.001 0.000 1.107 27 N CA 1.890 54.934 53.050 -0.009 0.000 0.707 27 N CB -1.442 37.056 38.487 0.018 0.000 1.054 27 N HN 2.094 nan 8.380 nan 0.000 0.555 28 G N -1.831 106.938 108.800 -0.051 0.000 2.175 28 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 28 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 28 G C 0.045 175.083 174.900 0.229 0.000 0.979 28 G CA 0.566 45.667 45.100 0.003 0.000 0.663 28 G HN 0.497 nan 8.290 nan 0.000 0.533 29 V N 1.000 121.065 119.914 0.251 0.000 2.328 29 V HA 0.735 4.855 4.120 0.000 0.000 0.278 29 V C 0.754 176.955 176.094 0.178 0.000 1.021 29 V CA -0.500 61.919 62.300 0.198 0.000 0.838 29 V CB 1.222 33.125 31.823 0.133 0.000 0.999 29 V HN 0.980 nan 8.190 nan 0.000 0.447 30 A N 4.480 127.235 122.820 -0.109 0.000 2.409 30 A HA 0.573 4.893 4.320 0.000 0.000 0.262 30 A C 0.070 177.496 177.584 -0.264 0.000 1.113 30 A CA -0.151 51.486 52.037 -0.666 0.000 0.790 30 A CB 0.366 18.537 19.000 -1.382 0.000 1.046 30 A HN 0.861 nan 8.150 nan 0.000 0.496 31 E N 2.446 122.542 120.200 -0.173 0.000 2.288 31 E HA 0.501 4.851 4.350 0.000 0.000 0.268 31 E C -1.618 174.993 176.600 0.018 0.000 0.885 31 E CA -0.567 55.873 56.400 0.066 0.000 0.767 31 E CB 1.272 31.036 29.700 0.106 0.000 1.220 31 E HN 0.755 nan 8.360 nan 0.000 0.427 32 W N 5.080 126.473 121.300 0.154 0.000 3.022 32 W HA 0.509 5.169 4.660 -0.000 0.000 0.335 32 W C -0.352 176.184 176.519 0.028 0.000 1.133 32 W CA -0.715 56.681 57.345 0.084 0.000 1.219 32 W CB 1.702 31.204 29.460 0.071 0.000 1.409 32 W HN 0.492 nan 8.180 nan 0.000 0.507 33 I N -0.260 120.432 120.570 0.202 0.000 2.994 33 I HA 0.617 4.787 4.170 0.000 0.000 0.306 33 I C 0.034 176.186 176.117 0.059 0.000 1.195 33 I CA -0.819 60.555 61.300 0.123 0.000 1.001 33 I CB 1.993 40.048 38.000 0.091 0.000 1.244 33 I HN 0.213 nan 8.210 nan 0.000 0.437 34 S N 2.109 117.841 115.700 0.053 0.000 2.669 34 S HA 0.351 4.821 4.470 0.000 0.000 0.270 34 S C 0.272 174.876 174.600 0.007 0.000 1.225 34 S CA -0.659 57.538 58.200 -0.005 0.000 0.991 34 S CB 1.279 64.470 63.200 -0.014 0.000 0.987 34 S HN 0.640 nan 8.310 nan 0.000 0.552 35 S N 2.562 118.251 115.700 -0.018 0.000 3.900 35 S HA 0.297 4.767 4.470 0.000 0.000 0.248 35 S C -0.267 174.333 174.600 0.000 0.000 1.310 35 S CA -0.468 57.725 58.200 -0.012 0.000 0.915 35 S CB -1.551 61.634 63.200 -0.025 0.000 1.588 35 S HN 0.577 nan 8.310 nan 0.000 0.472 36 N N 0.234 118.942 118.700 0.013 0.000 2.972 36 N HA 0.287 5.027 4.740 0.000 0.000 0.262 36 N C -0.798 174.717 175.510 0.010 0.000 1.478 36 N CA -0.598 52.461 53.050 0.014 0.000 0.841 36 N CB 1.641 40.147 38.487 0.032 0.000 1.512 36 N HN 0.451 nan 8.380 nan 0.000 0.548 37 S N -0.129 115.574 115.700 0.004 0.000 2.585 37 S HA 0.200 4.670 4.470 0.000 0.000 0.273 37 S C 1.166 175.770 174.600 0.007 0.000 1.339 37 S CA -0.239 57.962 58.200 0.002 0.000 1.028 37 S CB 1.638 64.837 63.200 -0.003 0.000 0.906 37 S HN 0.570 nan 8.310 nan 0.000 0.528 38 R N 1.468 121.974 120.500 0.010 0.000 2.211 38 R HA -0.112 4.228 4.340 0.000 0.000 0.240 38 R C 2.368 178.674 176.300 0.010 0.000 1.144 38 R CA 1.809 57.919 56.100 0.016 0.000 0.992 38 R CB -0.818 29.494 30.300 0.019 0.000 0.869 38 R HN 0.898 nan 8.270 nan 0.000 0.462 39 S N -1.199 114.502 115.700 0.000 0.000 2.461 39 S HA -0.060 4.410 4.470 0.000 0.000 0.228 39 S C 1.285 175.865 174.600 -0.033 0.000 1.005 39 S CA 0.478 58.672 58.200 -0.010 0.000 0.942 39 S CB 0.139 63.334 63.200 -0.009 0.000 0.776 39 S HN 0.427 nan 8.310 nan 0.000 0.514 40 Q N 0.573 120.353 119.800 -0.034 0.000 2.159 40 Q HA 0.508 4.848 4.340 0.000 0.000 0.217 40 Q C 0.070 176.043 176.000 -0.045 0.000 0.818 40 Q CA -0.149 55.617 55.803 -0.061 0.000 1.008 40 Q CB 1.021 29.731 28.738 -0.048 0.000 1.148 40 Q HN 0.618 nan 8.270 nan 0.000 0.491 41 A N 0.445 123.258 122.820 -0.012 0.000 2.340 41 A HA 0.388 4.708 4.320 0.000 0.000 0.268 41 A C -0.962 176.646 177.584 0.038 0.000 1.100 41 A CA -0.286 51.780 52.037 0.049 0.000 0.803 41 A CB 0.195 19.230 19.000 0.058 0.000 1.043 41 A HN 0.187 nan 8.150 nan 0.000 0.488 42 Y N 0.957 121.231 120.300 -0.043 0.000 2.346 42 Y HA 0.377 4.927 4.550 0.000 0.000 0.330 42 Y C 0.781 176.679 175.900 -0.004 0.000 1.178 42 Y CA 0.924 58.999 58.100 -0.042 0.000 1.331 42 Y CB 0.883 39.307 38.460 -0.060 0.000 1.253 42 Y HN 0.655 nan 8.280 nan 0.000 0.529 43 K N 2.090 122.578 120.400 0.147 0.000 2.427 43 K HA 0.740 5.060 4.320 0.000 0.000 0.252 43 K C -2.101 174.610 176.600 0.184 0.000 0.931 43 K CA -0.658 55.723 56.287 0.157 0.000 0.793 43 K CB 1.549 34.122 32.500 0.121 0.000 1.211 43 K HN 0.462 nan 8.250 nan 0.000 0.426 44 V N 2.805 122.874 119.914 0.260 0.000 2.577 44 V HA 0.451 4.571 4.120 0.000 0.000 0.303 44 V C -0.604 175.758 176.094 0.447 0.000 1.042 44 V CA -0.704 61.772 62.300 0.294 0.000 0.872 44 V CB 1.816 33.776 31.823 0.229 0.000 0.998 44 V HN 0.990 nan 8.190 nan 0.000 0.423 45 T N 0.658 115.418 114.554 0.344 0.000 2.893 45 T HA 0.730 5.080 4.350 0.000 0.000 0.291 45 T C -0.851 174.033 174.700 0.306 0.000 1.028 45 T CA -0.739 61.564 62.100 0.338 0.000 0.995 45 T CB 1.722 70.720 68.868 0.216 0.000 1.051 45 T HN 0.815 nan 8.240 nan 0.000 0.470 46 C N 2.861 122.342 119.300 0.301 0.000 2.686 46 C HA 0.917 5.377 4.460 0.000 0.000 0.318 46 C C -0.758 174.321 174.990 0.149 0.000 1.160 46 C CA 0.052 59.214 59.018 0.239 0.000 1.396 46 C CB 0.670 28.603 27.740 0.322 0.000 1.924 46 C HN 1.415 nan 8.230 nan 0.000 0.471 47 S N 4.158 119.940 115.700 0.136 0.000 2.541 47 S HA 0.850 5.320 4.470 0.000 0.000 0.271 47 S C -1.414 173.192 174.600 0.011 0.000 1.133 47 S CA -0.571 57.680 58.200 0.084 0.000 0.876 47 S CB 1.268 64.513 63.200 0.076 0.000 1.105 47 S HN 1.015 nan 8.310 nan 0.000 0.470 48 V N 1.929 121.794 119.914 -0.081 0.000 2.715 48 V HA 0.846 4.966 4.120 0.000 0.000 0.310 48 V C -0.032 175.954 176.094 -0.180 0.000 1.054 48 V CA -0.823 61.301 62.300 -0.293 0.000 0.928 48 V CB 1.714 33.265 31.823 -0.452 0.000 1.007 48 V HN 1.129 nan 8.190 nan 0.000 0.437 49 R N 2.297 122.678 120.500 -0.197 0.000 2.604 49 R HA 0.448 4.788 4.340 0.000 0.000 0.270 49 R C -1.239 174.993 176.300 -0.113 0.000 1.052 49 R CA -0.762 55.268 56.100 -0.116 0.000 0.902 49 R CB 1.919 32.178 30.300 -0.067 0.000 1.233 49 R HN 0.683 nan 8.270 nan 0.000 0.455 50 Q N 2.071 121.820 119.800 -0.086 0.000 2.664 50 Q HA 0.097 4.437 4.340 0.000 0.000 0.223 50 Q C 0.289 176.260 176.000 -0.049 0.000 1.298 50 Q CA 0.283 56.043 55.803 -0.071 0.000 0.965 50 Q CB 0.697 29.397 28.738 -0.063 0.000 1.510 50 Q HN 0.696 nan 8.270 nan 0.000 0.567 51 S N 0.790 116.465 115.700 -0.042 0.000 2.537 51 S HA 0.005 4.475 4.470 0.000 0.000 0.240 51 S C 0.745 175.338 174.600 -0.012 0.000 0.981 51 S CA 0.443 58.630 58.200 -0.022 0.000 0.948 51 S CB -0.035 63.158 63.200 -0.011 0.000 0.759 51 S HN 0.511 nan 8.310 nan 0.000 0.531 52 S N -1.422 114.269 115.700 -0.016 0.000 2.683 52 S HA 0.658 5.128 4.470 0.000 0.000 0.269 52 S C 0.689 175.280 174.600 -0.014 0.000 1.165 52 S CA -0.094 58.102 58.200 -0.007 0.000 0.840 52 S CB 0.341 63.545 63.200 0.007 0.000 1.169 52 S HN 0.527 nan 8.310 nan 0.000 0.490 53 A N 0.655 123.473 122.820 -0.003 0.000 1.933 53 A HA 0.055 4.375 4.320 0.000 0.000 0.218 53 A C 1.558 179.127 177.584 -0.026 0.000 1.175 53 A CA 1.661 53.693 52.037 -0.008 0.000 0.628 53 A CB -0.638 18.369 19.000 0.012 0.000 0.814 53 A HN 0.764 nan 8.150 nan 0.000 0.444 54 Q N -0.937 118.861 119.800 -0.004 0.000 2.135 54 Q HA 0.270 4.610 4.340 0.000 0.000 0.222 54 Q C -0.936 175.048 176.000 -0.027 0.000 0.808 54 Q CA -0.178 55.608 55.803 -0.029 0.000 1.049 54 Q CB 0.210 29.023 28.738 0.126 0.000 1.168 54 Q HN 0.665 nan 8.270 nan 0.000 0.483 55 N N 0.704 119.391 118.700 -0.021 0.000 2.262 55 N HA 0.482 5.222 4.740 0.000 0.000 0.295 55 N C -1.290 174.201 175.510 -0.031 0.000 1.161 55 N CA -0.648 52.398 53.050 -0.007 0.000 0.767 55 N CB 1.857 40.356 38.487 0.019 0.000 1.499 55 N HN -0.084 nan 8.380 nan 0.000 0.476 56 R N 1.167 121.653 120.500 -0.024 0.000 2.621 56 R HA 0.421 4.761 4.340 0.000 0.000 0.292 56 R C -1.112 175.164 176.300 -0.040 0.000 0.969 56 R CA -0.774 55.287 56.100 -0.065 0.000 0.887 56 R CB 2.149 32.395 30.300 -0.089 0.000 1.180 56 R HN 0.356 nan 8.270 nan 0.000 0.450 57 K N 2.901 123.245 120.400 -0.093 0.000 2.463 57 K HA 0.302 4.622 4.320 0.000 0.000 0.255 57 K C -1.474 175.076 176.600 -0.084 0.000 0.942 57 K CA -0.576 55.697 56.287 -0.023 0.000 0.814 57 K CB 1.053 33.555 32.500 0.004 0.000 1.122 57 K HN 0.435 nan 8.250 nan 0.000 0.425 58 Y N 1.266 121.576 120.300 0.016 0.000 2.308 58 Y HA 0.258 4.808 4.550 0.000 0.000 0.329 58 Y C 0.238 176.154 175.900 0.028 0.000 1.111 58 Y CA -0.144 57.968 58.100 0.021 0.000 1.179 58 Y CB 2.152 40.621 38.460 0.014 0.000 1.201 58 Y HN 0.388 nan 8.280 nan 0.000 0.483 59 T N 5.400 120.060 114.554 0.176 0.000 2.864 59 T HA 0.562 4.912 4.350 0.000 0.000 0.299 59 T C -0.504 174.280 174.700 0.140 0.000 1.011 59 T CA -0.496 61.680 62.100 0.128 0.000 0.975 59 T CB 0.050 68.971 68.868 0.087 0.000 0.962 59 T HN 0.355 nan 8.240 nan 0.000 0.448 60 I N 2.911 123.556 120.570 0.125 0.000 2.493 60 I HA 0.537 4.707 4.170 0.000 0.000 0.298 60 I C 0.010 176.195 176.117 0.113 0.000 0.998 60 I CA -0.893 60.478 61.300 0.118 0.000 1.137 60 I CB 1.886 39.933 38.000 0.078 0.000 1.310 60 I HN 0.231 nan 8.210 nan 0.000 0.445 61 K N 4.804 125.285 120.400 0.134 0.000 2.482 61 K HA 0.716 5.036 4.320 0.000 0.000 0.251 61 K C -1.611 175.078 176.600 0.147 0.000 0.936 61 K CA -0.686 55.687 56.287 0.142 0.000 0.791 61 K CB 3.055 35.649 32.500 0.156 0.000 1.213 61 K HN 0.266 nan 8.250 nan 0.000 0.428 62 V N 2.278 122.271 119.914 0.132 0.000 2.656 62 V HA 0.337 4.457 4.120 0.000 0.000 0.307 62 V C -0.769 175.370 176.094 0.075 0.000 1.051 62 V CA -0.827 61.541 62.300 0.114 0.000 0.893 62 V CB 1.978 33.860 31.823 0.099 0.000 0.999 62 V HN 0.732 nan 8.190 nan 0.000 0.426 63 E N 2.680 122.896 120.200 0.027 0.000 2.185 63 E HA 0.534 4.884 4.350 0.000 0.000 0.261 63 E C -1.450 175.021 176.600 -0.214 0.000 0.879 63 E CA -0.463 55.856 56.400 -0.135 0.000 0.756 63 E CB 2.397 32.030 29.700 -0.112 0.000 1.152 63 E HN 0.450 nan 8.360 nan 0.000 0.416 64 V N 6.296 126.037 119.914 -0.287 0.000 2.328 64 V HA 0.323 4.443 4.120 0.000 0.000 0.278 64 V C -2.016 173.770 176.094 -0.513 0.000 1.021 64 V CA -1.575 60.468 62.300 -0.428 0.000 0.838 64 V CB 1.046 32.774 31.823 -0.159 0.000 0.999 64 V HN 0.554 nan 8.190 nan 0.000 0.447 65 P HA 0.397 nan 4.420 nan 0.000 0.285 65 P C -1.202 175.710 177.300 -0.646 0.000 1.269 65 P CA -0.973 61.773 63.100 -0.590 0.000 0.844 65 P CB 1.860 33.270 31.700 -0.484 0.000 1.094 66 K N 2.498 122.410 120.400 -0.813 0.000 2.357 66 K HA 0.267 4.587 4.320 0.000 0.000 0.251 66 K C -0.429 175.837 176.600 -0.557 0.000 1.069 66 K CA -0.870 54.870 56.287 -0.911 0.000 0.994 66 K CB -0.800 30.558 32.500 -1.904 0.000 1.411 66 K HN 0.318 nan 8.250 nan 0.000 0.450 67 V N 1.679 121.386 119.914 -0.345 0.000 2.655 67 V HA 0.725 4.845 4.120 0.000 0.000 0.300 67 V C 0.109 176.099 176.094 -0.173 0.000 1.044 67 V CA -0.062 62.109 62.300 -0.215 0.000 1.095 67 V CB 0.442 32.188 31.823 -0.129 0.000 0.952 67 V HN 0.738 nan 8.190 nan 0.000 0.485 68 A N 3.508 126.249 122.820 -0.131 0.000 2.593 68 A HA 0.850 5.170 4.320 0.000 0.000 0.290 68 A C -0.262 177.288 177.584 -0.057 0.000 1.126 68 A CA -0.615 51.369 52.037 -0.089 0.000 0.695 68 A CB 1.833 20.779 19.000 -0.090 0.000 1.290 68 A HN 0.946 nan 8.150 nan 0.000 0.414 69 T N 1.532 116.063 114.554 -0.038 0.000 2.791 69 T HA 0.545 4.895 4.350 0.000 0.000 0.288 69 T C -0.406 174.284 174.700 -0.017 0.000 0.999 69 T CA -0.161 61.924 62.100 -0.025 0.000 0.952 69 T CB 1.023 69.880 68.868 -0.019 0.000 0.938 69 T HN 0.648 nan 8.240 nan 0.000 0.444 70 Q N 1.832 121.624 119.800 -0.013 0.000 2.301 70 Q HA 0.522 4.862 4.340 0.000 0.000 0.267 70 Q C -0.975 175.024 176.000 -0.002 0.000 1.035 70 Q CA -0.686 55.114 55.803 -0.005 0.000 0.856 70 Q CB 1.317 30.054 28.738 -0.003 0.000 1.337 70 Q HN 0.500 nan 8.270 nan 0.000 0.450 71 T N 2.599 117.153 114.554 0.001 0.000 2.929 71 T HA 0.352 4.702 4.350 0.000 0.000 0.331 71 T C -0.874 173.829 174.700 0.004 0.000 1.120 71 T CA -0.388 61.714 62.100 0.002 0.000 0.973 71 T CB 0.426 69.296 68.868 0.002 0.000 1.036 71 T HN 0.328 nan 8.240 nan 0.000 0.502 72 V N 2.540 122.456 119.914 0.003 0.000 2.350 72 V HA 0.611 4.731 4.120 0.000 0.000 0.276 72 V C 1.249 177.345 176.094 0.004 0.000 1.028 72 V CA -0.475 61.828 62.300 0.005 0.000 0.860 72 V CB 0.797 32.623 31.823 0.005 0.000 0.990 72 V HN 1.083 nan 8.190 nan 0.000 0.453 73 G N 3.752 112.555 108.800 0.005 0.000 2.249 73 G HA2 0.024 3.984 3.960 0.000 0.000 0.273 73 G HA3 0.024 3.984 3.960 0.000 0.000 0.273 73 G C 1.124 176.026 174.900 0.003 0.000 1.036 73 G CA 0.572 45.674 45.100 0.004 0.000 0.824 73 G HN 2.282 nan 8.290 nan 0.000 0.504 74 G N -3.324 105.477 108.800 0.003 0.000 2.179 74 G HA2 -0.013 3.947 3.960 0.000 0.000 0.260 74 G HA3 -0.013 3.947 3.960 0.000 0.000 0.260 74 G C 0.369 175.270 174.900 0.002 0.000 0.977 74 G CA 0.666 45.767 45.100 0.002 0.000 0.641 74 G HN 1.681 nan 8.290 nan 0.000 0.533 75 V N 0.286 120.201 119.914 0.001 0.000 2.667 75 V HA 0.536 4.656 4.120 0.000 0.000 0.308 75 V C 0.304 176.398 176.094 -0.000 0.000 1.048 75 V CA -0.924 61.376 62.300 0.000 0.000 0.928 75 V CB 1.955 33.779 31.823 0.001 0.000 1.004 75 V HN 0.324 nan 8.190 nan 0.000 0.444 76 E N 3.400 123.599 120.200 -0.002 0.000 2.229 76 E HA 0.565 4.915 4.350 0.000 0.000 0.283 76 E C -1.270 175.328 176.600 -0.005 0.000 1.030 76 E CA -0.186 56.212 56.400 -0.003 0.000 0.836 76 E CB 1.124 30.822 29.700 -0.004 0.000 1.068 76 E HN 0.424 nan 8.360 nan 0.000 0.401 77 L N 5.407 126.626 121.223 -0.006 0.000 2.401 77 L HA 0.465 4.805 4.340 0.000 0.000 0.266 77 L C -2.299 174.564 176.870 -0.013 0.000 0.991 77 L CA -2.392 52.444 54.840 -0.007 0.000 0.818 77 L CB 2.213 44.269 42.059 -0.005 0.000 1.321 77 L HN 0.393 nan 8.230 nan 0.000 0.413 78 P HA 0.191 nan 4.420 nan 0.000 0.282 78 P C -0.833 176.451 177.300 -0.026 0.000 1.274 78 P CA 0.046 63.133 63.100 -0.022 0.000 0.770 78 P CB 2.311 34.000 31.700 -0.018 0.000 0.867 79 V N 2.767 122.659 119.914 -0.038 0.000 3.076 79 V HA 0.830 4.950 4.120 0.000 0.000 0.311 79 V C -1.456 174.592 176.094 -0.077 0.000 1.346 79 V CA -1.068 61.207 62.300 -0.043 0.000 1.056 79 V CB 2.230 34.037 31.823 -0.027 0.000 1.093 79 V HN 0.602 nan 8.190 nan 0.000 0.468 80 A N 0.496 123.267 122.820 -0.082 0.000 2.311 80 A HA 0.808 5.128 4.320 0.000 0.000 0.306 80 A C 0.740 178.246 177.584 -0.131 0.000 1.189 80 A CA 0.224 52.173 52.037 -0.147 0.000 0.791 80 A CB 1.245 20.157 19.000 -0.147 0.000 1.172 80 A HN 1.776 nan 8.150 nan 0.000 0.481 81 A N 3.135 125.823 122.820 -0.221 0.000 1.892 81 A HA 0.170 4.490 4.320 0.000 0.000 0.218 81 A C 0.878 178.478 177.584 0.028 0.000 1.188 81 A CA 1.845 53.801 52.037 -0.134 0.000 0.631 81 A CB -0.400 18.447 19.000 -0.255 0.000 0.822 81 A HN 1.542 nan 8.150 nan 0.000 0.447 82 W N -3.856 117.424 121.300 -0.032 0.000 2.982 82 W HA 0.707 5.367 4.660 -0.000 0.000 0.344 82 W C -1.143 175.324 176.519 -0.086 0.000 1.215 82 W CA -1.157 56.172 57.345 -0.025 0.000 1.182 82 W CB 0.388 29.844 29.460 -0.008 0.000 1.437 82 W HN -0.045 nan 8.180 nan 0.000 0.570 83 R N 0.873 121.557 120.500 0.307 0.000 2.795 83 R HA 0.587 4.927 4.340 0.000 0.000 0.275 83 R C -0.862 175.431 176.300 -0.013 0.000 0.981 83 R CA -0.860 55.209 56.100 -0.050 0.000 0.917 83 R CB 2.523 32.578 30.300 -0.408 0.000 1.202 83 R HN 0.410 nan 8.270 nan 0.000 0.469 84 S N 1.217 116.816 115.700 -0.167 0.000 2.472 84 S HA 0.544 5.014 4.470 0.000 0.000 0.303 84 S C -1.518 172.891 174.600 -0.319 0.000 1.099 84 S CA -0.509 57.654 58.200 -0.062 0.000 1.077 84 S CB 0.495 63.756 63.200 0.102 0.000 1.031 84 S HN 0.402 nan 8.310 nan 0.000 0.487 85 Y N 3.577 123.922 120.300 0.075 0.000 2.328 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 85 Y C -0.277 175.655 175.900 0.053 0.000 0.960 85 Y CA -0.990 57.146 58.100 0.060 0.000 1.134 85 Y CB 1.389 39.881 38.460 0.053 0.000 1.166 85 Y HN 0.530 nan 8.280 nan 0.000 0.464 86 L N 4.096 125.426 121.223 0.179 0.000 2.296 86 L HA 0.577 4.917 4.340 0.000 0.000 0.286 86 L C -1.314 175.633 176.870 0.129 0.000 1.023 86 L CA -0.617 54.299 54.840 0.127 0.000 0.812 86 L CB 1.072 43.185 42.059 0.089 0.000 1.223 86 L HN 0.651 nan 8.230 nan 0.000 0.421 87 N N 5.736 124.499 118.700 0.104 0.000 2.448 87 N HA 0.709 5.449 4.740 0.000 0.000 0.279 87 N C -1.155 174.396 175.510 0.069 0.000 1.025 87 N CA -0.478 52.626 53.050 0.090 0.000 0.898 87 N CB 1.441 39.975 38.487 0.079 0.000 1.303 87 N HN 0.690 nan 8.380 nan 0.000 0.495 88 M N -0.349 119.292 119.600 0.068 0.000 2.464 88 M HA 0.619 5.099 4.480 0.000 0.000 0.308 88 M C -1.349 174.991 176.300 0.068 0.000 1.127 88 M CA -0.673 54.661 55.300 0.057 0.000 0.913 88 M CB 2.525 35.150 32.600 0.042 0.000 1.689 88 M HN 0.132 nan 8.290 nan 0.000 0.445 89 E N 2.811 123.048 120.200 0.062 0.000 2.218 89 E HA 0.532 4.882 4.350 0.000 0.000 0.263 89 E C -1.866 174.780 176.600 0.078 0.000 0.879 89 E CA -0.900 55.546 56.400 0.077 0.000 0.762 89 E CB 3.103 32.840 29.700 0.061 0.000 1.166 89 E HN 0.634 nan 8.360 nan 0.000 0.415 90 L N 2.585 123.877 121.223 0.115 0.000 2.294 90 L HA 0.359 4.699 4.340 0.000 0.000 0.283 90 L C -0.833 176.129 176.870 0.153 0.000 1.015 90 L CA -0.068 54.838 54.840 0.110 0.000 0.831 90 L CB 1.617 43.721 42.059 0.075 0.000 1.217 90 L HN 0.344 nan 8.230 nan 0.000 0.420 91 T N 6.849 121.464 114.554 0.101 0.000 2.743 91 T HA 0.596 4.946 4.350 0.000 0.000 0.292 91 T C -0.053 174.703 174.700 0.093 0.000 0.972 91 T CA -0.017 62.139 62.100 0.093 0.000 0.967 91 T CB 0.288 69.194 68.868 0.062 0.000 0.926 91 T HN 0.404 nan 8.240 nan 0.000 0.459 92 I N 6.232 126.869 120.570 0.111 0.000 2.433 92 I HA 0.375 4.545 4.170 0.000 0.000 0.292 92 I C -2.131 174.034 176.117 0.079 0.000 1.001 92 I CA -2.865 58.496 61.300 0.102 0.000 1.119 92 I CB 2.493 40.575 38.000 0.137 0.000 1.289 92 I HN 0.323 nan 8.210 nan 0.000 0.438 93 P HA 0.127 nan 4.420 nan 0.000 0.275 93 P C 0.929 178.236 177.300 0.011 0.000 1.228 93 P CA -0.188 62.976 63.100 0.108 0.000 0.786 93 P CB 0.982 32.825 31.700 0.239 0.000 0.927 94 I N -2.267 118.193 120.570 -0.183 0.000 2.850 94 I HA -0.165 4.005 4.170 0.000 0.000 0.266 94 I C 1.081 176.970 176.117 -0.380 0.000 1.257 94 I CA 1.299 62.399 61.300 -0.334 0.000 1.465 94 I CB -0.967 36.738 38.000 -0.491 0.000 1.091 94 I HN 0.014 nan 8.210 nan 0.000 0.467 95 F N 2.300 122.260 119.950 0.017 0.000 2.780 95 F HA 0.371 4.898 4.527 -0.000 0.000 0.299 95 F C 1.862 177.671 175.800 0.016 0.000 1.146 95 F CA 0.036 58.044 58.000 0.014 0.000 1.428 95 F CB -0.396 38.611 39.000 0.011 0.000 1.115 95 F HN 0.019 nan 8.300 nan 0.000 0.583 96 A N 1.205 124.111 122.820 0.143 0.000 2.492 96 A HA 0.377 4.697 4.320 0.000 0.000 0.254 96 A C 0.771 178.394 177.584 0.065 0.000 1.091 96 A CA -0.091 52.005 52.037 0.098 0.000 0.768 96 A CB -0.366 18.681 19.000 0.079 0.000 1.028 96 A HN 0.299 nan 8.150 nan 0.000 0.498 97 T N 0.815 115.404 114.554 0.059 0.000 2.770 97 T HA 0.180 4.530 4.350 0.000 0.000 0.281 97 T C 1.034 175.752 174.700 0.030 0.000 0.981 97 T CA -0.121 62.004 62.100 0.042 0.000 0.955 97 T CB 0.309 69.201 68.868 0.039 0.000 1.060 97 T HN 0.480 nan 8.240 nan 0.000 0.531 98 N N 0.621 119.335 118.700 0.023 0.000 2.166 98 N HA -0.096 4.644 4.740 0.000 0.000 0.186 98 N C 2.188 177.704 175.510 0.010 0.000 1.019 98 N CA 1.634 54.694 53.050 0.016 0.000 0.856 98 N CB -0.562 37.933 38.487 0.014 0.000 0.993 98 N HN 0.782 nan 8.380 nan 0.000 0.426 99 S N -0.374 115.333 115.700 0.012 0.000 2.428 99 S HA -0.020 4.450 4.470 0.000 0.000 0.230 99 S C 1.321 175.925 174.600 0.007 0.000 1.014 99 S CA 0.750 58.954 58.200 0.007 0.000 0.957 99 S CB -0.085 63.120 63.200 0.008 0.000 0.784 99 S HN 0.121 nan 8.310 nan 0.000 0.499 100 D N 1.315 121.725 120.400 0.016 0.000 2.144 100 D HA 0.016 4.656 4.640 0.000 0.000 0.200 100 D C 1.888 178.194 176.300 0.010 0.000 0.978 100 D CA 0.896 54.907 54.000 0.019 0.000 0.833 100 D CB -0.577 40.244 40.800 0.035 0.000 0.961 100 D HN 0.447 nan 8.370 nan 0.000 0.470 101 C N 0.780 120.085 119.300 0.008 0.000 2.446 101 C HA -0.005 4.455 4.460 0.000 0.000 0.279 101 C C 2.456 177.429 174.990 -0.029 0.000 1.366 101 C CA 0.137 59.150 59.018 -0.008 0.000 1.763 101 C CB -0.642 27.097 27.740 -0.002 0.000 1.929 101 C HN 0.383 nan 8.230 nan 0.000 0.509 102 E N 0.307 120.494 120.200 -0.022 0.000 2.204 102 E HA -0.155 4.195 4.350 0.000 0.000 0.194 102 E C 1.892 178.475 176.600 -0.029 0.000 0.989 102 E CA 0.628 57.011 56.400 -0.029 0.000 0.824 102 E CB -0.102 29.586 29.700 -0.020 0.000 0.756 102 E HN 0.424 nan 8.360 nan 0.000 0.477 103 L N 0.701 121.913 121.223 -0.019 0.000 2.156 103 L HA -0.090 4.250 4.340 0.000 0.000 0.208 103 L C 1.897 178.753 176.870 -0.023 0.000 1.095 103 L CA 1.328 56.158 54.840 -0.017 0.000 0.770 103 L CB -0.104 41.951 42.059 -0.007 0.000 0.914 103 L HN 0.126 nan 8.230 nan 0.000 0.439 104 I N -2.158 118.396 120.570 -0.028 0.000 2.252 104 I HA -0.236 3.934 4.170 0.000 0.000 0.245 104 I C 2.264 178.349 176.117 -0.054 0.000 1.102 104 I CA 0.737 62.015 61.300 -0.036 0.000 1.385 104 I CB -0.341 37.635 38.000 -0.040 0.000 1.064 104 I HN -0.006 nan 8.210 nan 0.000 0.414 105 V N 0.969 120.842 119.914 -0.067 0.000 2.295 105 V HA -0.277 3.843 4.120 0.000 0.000 0.246 105 V C 2.429 178.486 176.094 -0.061 0.000 1.049 105 V CA 1.824 64.076 62.300 -0.081 0.000 1.024 105 V CB -0.652 31.116 31.823 -0.090 0.000 0.648 105 V HN 0.362 nan 8.190 nan 0.000 0.447 106 K N 0.035 120.407 120.400 -0.047 0.000 2.152 106 K HA -0.148 4.172 4.320 0.000 0.000 0.206 106 K C 2.247 178.828 176.600 -0.033 0.000 1.048 106 K CA 1.425 57.690 56.287 -0.037 0.000 0.933 106 K CB -0.363 32.119 32.500 -0.029 0.000 0.721 106 K HN 0.498 nan 8.250 nan 0.000 0.447 107 A N 1.013 123.815 122.820 -0.031 0.000 1.898 107 A HA -0.137 4.183 4.320 0.000 0.000 0.216 107 A C 2.063 179.630 177.584 -0.028 0.000 1.181 107 A CA 1.332 53.354 52.037 -0.025 0.000 0.620 107 A CB -0.356 18.632 19.000 -0.021 0.000 0.819 107 A HN 0.176 nan 8.150 nan 0.000 0.442 108 M N -0.986 118.592 119.600 -0.037 0.000 2.200 108 M HA -0.171 4.309 4.480 0.000 0.000 0.265 108 M C 2.321 178.599 176.300 -0.037 0.000 1.066 108 M CA 1.382 56.659 55.300 -0.038 0.000 1.127 108 M CB -0.410 32.158 32.600 -0.053 0.000 1.379 108 M HN 0.479 nan 8.290 nan 0.000 0.420 109 Q N -0.039 119.736 119.800 -0.042 0.000 2.123 109 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 109 Q C 2.232 178.215 176.000 -0.028 0.000 0.966 109 Q CA 1.342 57.122 55.803 -0.038 0.000 0.845 109 Q CB -0.293 28.419 28.738 -0.043 0.000 0.907 109 Q HN 0.659 nan 8.270 nan 0.000 0.439 110 G N 0.729 109.514 108.800 -0.026 0.000 2.464 110 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 110 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 110 G C 1.365 176.255 174.900 -0.018 0.000 1.138 110 G CA 0.157 45.245 45.100 -0.021 0.000 0.793 110 G HN 0.214 nan 8.290 nan 0.000 0.539 111 L N 0.120 121.333 121.223 -0.018 0.000 2.056 111 L HA 0.190 4.530 4.340 0.000 0.000 0.207 111 L C 2.157 179.020 176.870 -0.012 0.000 1.078 111 L CA 1.397 56.228 54.840 -0.014 0.000 0.749 111 L CB -0.046 42.005 42.059 -0.013 0.000 0.901 111 L HN 0.147 nan 8.230 nan 0.000 0.433 112 L N -0.608 120.607 121.223 -0.013 0.000 2.628 112 L HA 0.123 4.463 4.340 0.000 0.000 0.229 112 L C 0.784 177.649 176.870 -0.009 0.000 1.137 112 L CA -0.228 54.607 54.840 -0.009 0.000 0.909 112 L CB -0.445 41.609 42.059 -0.008 0.000 1.137 112 L HN 0.121 nan 8.230 nan 0.000 0.470 113 K N 1.411 121.804 120.400 -0.012 0.000 2.436 113 K HA -0.005 4.315 4.320 0.000 0.000 0.275 113 K C -0.208 176.387 176.600 -0.009 0.000 0.999 113 K CA -0.423 55.857 56.287 -0.012 0.000 0.980 113 K CB 0.619 33.111 32.500 -0.014 0.000 0.919 113 K HN -0.042 nan 8.250 nan 0.000 0.484 114 D N 2.473 122.869 120.400 -0.007 0.000 2.525 114 D HA 0.018 4.658 4.640 0.000 0.000 0.235 114 D C 1.081 177.376 176.300 -0.008 0.000 1.137 114 D CA 1.812 55.808 54.000 -0.005 0.000 0.868 114 D CB 0.855 41.653 40.800 -0.004 0.000 1.180 114 D HN 0.866 nan 8.370 nan 0.000 0.465 115 G N 2.384 111.178 108.800 -0.009 0.000 2.217 115 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 115 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 115 G C 0.511 175.400 174.900 -0.018 0.000 0.990 115 G CA -0.282 44.810 45.100 -0.013 0.000 0.627 115 G HN 0.508 nan 8.290 nan 0.000 0.522 116 N N 1.244 119.934 118.700 -0.017 0.000 2.493 116 N HA 0.473 5.213 4.740 0.000 0.000 0.275 116 N C -1.052 174.443 175.510 -0.025 0.000 1.186 116 N CA -1.473 51.564 53.050 -0.021 0.000 0.978 116 N CB 1.025 39.501 38.487 -0.018 0.000 1.184 116 N HN -0.036 nan 8.380 nan 0.000 0.487 117 P HA -0.195 nan 4.420 nan 0.000 0.216 117 P C 1.350 178.634 177.300 -0.026 0.000 1.167 117 P CA 1.507 64.583 63.100 -0.041 0.000 0.933 117 P CB 0.213 31.888 31.700 -0.042 0.000 0.793 118 I N -0.479 120.082 120.570 -0.015 0.000 2.142 118 I HA -0.159 4.011 4.170 0.000 0.000 0.240 118 I C -0.430 175.689 176.117 0.002 0.000 1.078 118 I CA 1.914 63.212 61.300 -0.003 0.000 1.343 118 I CB -2.112 35.888 38.000 -0.000 0.000 1.046 118 I HN 0.107 nan 8.210 nan 0.000 0.405 119 P HA -0.058 nan 4.420 nan 0.000 0.223 119 P C 1.566 178.871 177.300 0.008 0.000 1.151 119 P CA 1.276 64.380 63.100 0.006 0.000 0.787 119 P CB 0.058 31.760 31.700 0.004 0.000 0.788 120 S N 0.409 116.109 115.700 -0.001 0.000 2.371 120 S HA -0.033 4.437 4.470 0.000 0.000 0.224 120 S C 2.229 176.835 174.600 0.011 0.000 1.029 120 S CA 1.267 59.466 58.200 -0.001 0.000 0.978 120 S CB -0.855 62.334 63.200 -0.019 0.000 0.833 120 S HN 0.188 nan 8.310 nan 0.000 0.466 121 A N 1.577 124.404 122.820 0.011 0.000 1.873 121 A HA -0.003 4.317 4.320 0.000 0.000 0.215 121 A C 2.068 179.675 177.584 0.038 0.000 1.186 121 A CA 1.115 53.173 52.037 0.035 0.000 0.616 121 A CB -0.733 18.288 19.000 0.035 0.000 0.823 121 A HN 0.464 nan 8.150 nan 0.000 0.442 122 I N -0.118 120.469 120.570 0.028 0.000 2.226 122 I HA -0.278 3.892 4.170 0.000 0.000 0.245 122 I C 2.865 178.999 176.117 0.029 0.000 1.100 122 I CA 1.149 62.465 61.300 0.028 0.000 1.374 122 I CB -0.338 37.678 38.000 0.027 0.000 1.057 122 I HN 0.347 nan 8.210 nan 0.000 0.413 123 A N 0.387 123.224 122.820 0.029 0.000 2.121 123 A HA 0.059 4.379 4.320 0.000 0.000 0.218 123 A C 2.153 179.756 177.584 0.032 0.000 1.154 123 A CA 1.608 53.663 52.037 0.031 0.000 0.679 123 A CB -0.454 18.562 19.000 0.026 0.000 0.795 123 A HN 0.454 nan 8.150 nan 0.000 0.458 124 A N -1.445 121.396 122.820 0.034 0.000 2.470 124 A HA 0.333 4.653 4.320 0.000 0.000 0.251 124 A C 0.641 178.247 177.584 0.037 0.000 1.245 124 A CA 0.177 52.237 52.037 0.039 0.000 0.932 124 A CB -0.188 18.842 19.000 0.051 0.000 1.037 124 A HN 0.396 nan 8.150 nan 0.000 0.522 125 N N 0.409 119.127 118.700 0.029 0.000 2.754 125 N HA -0.153 4.587 4.740 0.000 0.000 0.248 125 N C 0.127 175.652 175.510 0.026 0.000 1.093 125 N CA 1.192 54.253 53.050 0.018 0.000 0.699 125 N CB -1.339 37.150 38.487 0.004 0.000 1.016 125 N HN 0.865 nan 8.380 nan 0.000 0.552 126 S N -2.177 113.554 115.700 0.053 0.000 2.811 126 S HA 0.900 5.370 4.470 0.000 0.000 0.311 126 S C 0.478 175.135 174.600 0.096 0.000 1.152 126 S CA -0.063 58.184 58.200 0.079 0.000 0.864 126 S CB 2.587 65.880 63.200 0.156 0.000 1.226 126 S HN 0.219 nan 8.310 nan 0.000 0.541 127 G N -0.434 108.450 108.800 0.140 0.000 2.795 127 G HA2 0.614 4.574 3.960 0.000 0.000 0.267 127 G HA3 0.614 4.574 3.960 0.000 0.000 0.267 127 G C -0.822 174.211 174.900 0.222 0.000 1.362 127 G CA -0.936 44.245 45.100 0.136 0.000 1.048 127 G HN 0.616 nan 8.290 nan 0.000 0.547 128 I N 0.832 121.493 120.570 0.153 0.000 2.365 128 I HA 0.449 4.619 4.170 0.000 0.000 0.291 128 I C -0.244 175.987 176.117 0.189 0.000 1.004 128 I CA -0.368 60.986 61.300 0.090 0.000 1.311 128 I CB 0.211 38.228 38.000 0.029 0.000 1.401 128 I HN 0.677 nan 8.210 nan 0.000 0.491 129 Y N 0.000 120.300 120.300 -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 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758