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 3dku_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWPFTK DATA SEQUENCE GVI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 F N 2.966 122.926 119.950 0.015 0.000 2.602 2 F HA 0.319 4.846 4.527 0.000 0.000 0.385 2 F C -0.569 175.248 175.800 0.028 0.000 1.063 2 F CA 1.118 59.128 58.000 0.017 0.000 1.233 2 F CB 0.411 39.418 39.000 0.012 0.000 1.067 2 F HN 0.112 nan 8.300 nan 0.000 0.564 3 K N 7.694 127.471 120.400 -1.038 0.000 2.513 3 K HA 0.396 4.716 4.320 0.000 0.000 0.251 3 K C -2.616 173.453 176.600 -0.886 0.000 0.939 3 K CA -1.840 53.957 56.287 -0.817 0.000 0.793 3 K CB 1.945 34.258 32.500 -0.312 0.000 1.241 3 K HN 0.373 nan 8.250 nan 0.000 0.431 4 P HA 0.142 nan 4.420 nan 0.000 0.278 4 P C -0.853 176.480 177.300 0.055 0.000 1.258 4 P CA -0.373 62.617 63.100 -0.183 0.000 0.811 4 P CB 0.593 32.317 31.700 0.039 0.000 1.063 5 H N -0.551 118.491 119.070 -0.047 0.000 2.767 5 H HA 0.232 4.788 4.556 0.000 0.000 0.316 5 H C -0.299 175.223 175.328 0.323 0.000 1.059 5 H CA -0.638 55.507 56.048 0.161 0.000 1.461 5 H CB 0.799 30.670 29.762 0.181 0.000 1.475 5 H HN 0.081 nan 8.280 nan 0.000 0.531 6 V N 4.376 124.536 119.914 0.410 0.000 2.370 6 V HA 0.182 4.302 4.120 0.000 0.000 0.283 6 V C 0.472 176.787 176.094 0.368 0.000 1.023 6 V CA -0.568 61.979 62.300 0.411 0.000 0.857 6 V CB 1.296 33.331 31.823 0.354 0.000 0.985 6 V HN 0.875 nan 8.190 nan 0.000 0.443 7 T N 1.841 116.605 114.554 0.349 0.000 2.916 7 T HA 0.846 5.196 4.350 0.000 0.000 0.292 7 T C -0.523 174.377 174.700 0.332 0.000 1.055 7 T CA -0.762 61.455 62.100 0.194 0.000 1.009 7 T CB 1.959 70.791 68.868 -0.060 0.000 1.118 7 T HN 0.743 nan 8.240 nan 0.000 0.497 8 V N -1.380 118.699 119.914 0.274 0.000 2.815 8 V HA 1.036 5.156 4.120 0.000 0.000 0.314 8 V C -0.283 175.969 176.094 0.264 0.000 1.064 8 V CA -1.145 61.382 62.300 0.378 0.000 0.952 8 V CB 0.889 32.922 31.823 0.351 0.000 1.020 8 V HN 1.561 nan 8.190 nan 0.000 0.439 9 A N 1.886 124.903 122.820 0.328 0.000 2.572 9 A HA 0.847 5.167 4.320 0.000 0.000 0.295 9 A C -0.883 176.874 177.584 0.287 0.000 1.072 9 A CA -0.453 51.712 52.037 0.213 0.000 0.691 9 A CB 1.778 20.853 19.000 0.124 0.000 1.291 9 A HN 1.189 nan 8.150 nan 0.000 0.404 10 C N 0.808 120.221 119.300 0.188 0.000 2.455 10 C HA 0.654 5.114 4.460 0.000 0.000 0.320 10 C C -0.048 175.026 174.990 0.140 0.000 1.226 10 C CA -0.554 58.587 59.018 0.205 0.000 1.569 10 C CB 1.124 28.952 27.740 0.147 0.000 2.200 10 C HN 0.611 nan 8.230 nan 0.000 0.491 11 V N 4.394 124.417 119.914 0.180 0.000 2.304 11 V HA 0.257 4.377 4.120 0.000 0.000 0.269 11 V C -0.089 176.094 176.094 0.148 0.000 1.036 11 V CA -0.088 62.297 62.300 0.143 0.000 0.840 11 V CB 0.983 32.892 31.823 0.144 0.000 1.036 11 V HN 0.724 nan 8.190 nan 0.000 0.466 12 V N 5.368 125.342 119.914 0.100 0.000 2.364 12 V HA 0.371 4.491 4.120 0.000 0.000 0.272 12 V C 0.111 176.265 176.094 0.101 0.000 1.036 12 V CA -0.514 61.848 62.300 0.103 0.000 0.880 12 V CB 0.956 32.805 31.823 0.043 0.000 0.991 12 V HN 0.821 nan 8.190 nan 0.000 0.460 13 H N 3.917 122.949 119.070 -0.064 0.000 2.524 13 H HA 0.841 5.397 4.556 0.000 0.000 0.353 13 H C -0.636 174.630 175.328 -0.103 0.000 1.136 13 H CA -0.160 55.686 56.048 -0.336 0.000 1.193 13 H CB 2.119 31.548 29.762 -0.555 0.000 1.558 13 H HN 0.810 nan 8.280 nan 0.000 0.515 14 A N 3.380 125.735 122.820 -0.774 0.000 2.590 14 A HA 0.231 4.551 4.320 0.000 0.000 0.296 14 A C -0.430 176.753 177.584 -0.669 0.000 1.050 14 A CA -0.471 51.180 52.037 -0.643 0.000 0.697 14 A CB 0.749 19.453 19.000 -0.495 0.000 1.277 14 A HN 0.922 nan 8.150 nan 0.000 0.411 15 E N 0.542 120.454 120.200 -0.480 0.000 2.202 15 E HA -0.243 4.107 4.350 0.000 0.000 0.214 15 E C 1.090 177.518 176.600 -0.286 0.000 1.303 15 E CA 1.431 57.631 56.400 -0.334 0.000 0.714 15 E CB -1.590 27.912 29.700 -0.330 0.000 1.130 15 E HN 2.463 nan 8.360 nan 0.000 0.356 16 G N -0.001 108.616 108.800 -0.305 0.000 2.168 16 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 16 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 16 G C 0.035 174.899 174.900 -0.061 0.000 0.997 16 G CA 1.018 46.065 45.100 -0.089 0.000 0.708 16 G HN 0.253 nan 8.290 nan 0.000 0.520 17 K N -0.872 119.388 120.400 -0.233 0.000 2.477 17 K HA 0.678 4.998 4.320 0.000 0.000 0.255 17 K C -1.056 175.521 176.600 -0.039 0.000 0.952 17 K CA -0.837 55.467 56.287 0.029 0.000 0.826 17 K CB 1.702 34.306 32.500 0.173 0.000 1.331 17 K HN 0.044 nan 8.250 nan 0.000 0.437 18 F N 1.194 121.274 119.950 0.217 0.000 2.458 18 F HA 0.312 4.839 4.527 0.000 0.000 0.336 18 F C 0.306 175.984 175.800 -0.203 0.000 1.114 18 F CA -1.234 56.801 58.000 0.060 0.000 0.987 18 F CB 1.235 40.211 39.000 -0.039 0.000 1.130 18 F HN 0.236 nan 8.300 nan 0.000 0.458 19 L N 4.218 125.165 121.223 -0.460 0.000 2.367 19 L HA 0.575 4.915 4.340 0.000 0.000 0.275 19 L C -0.831 175.734 176.870 -0.509 0.000 1.129 19 L CA -0.041 54.184 54.840 -1.024 0.000 0.839 19 L CB 0.879 42.123 42.059 -1.359 0.000 1.133 19 L HN 0.474 nan 8.230 nan 0.000 0.453 20 V N 6.133 125.732 119.914 -0.525 0.000 2.638 20 V HA 0.541 4.661 4.120 0.000 0.000 0.306 20 V C -0.641 175.222 176.094 -0.384 0.000 1.052 20 V CA -0.491 61.583 62.300 -0.378 0.000 0.885 20 V CB 2.500 34.081 31.823 -0.403 0.000 0.999 20 V HN 0.736 nan 8.190 nan 0.000 0.424 21 V N 3.099 122.867 119.914 -0.243 0.000 2.617 21 V HA 0.719 4.840 4.120 0.000 0.000 0.298 21 V C -0.224 175.809 176.094 -0.101 0.000 1.048 21 V CA -0.530 61.659 62.300 -0.186 0.000 0.964 21 V CB 1.618 33.364 31.823 -0.128 0.000 1.004 21 V HN 0.999 nan 8.190 nan 0.000 0.466 22 E N 2.107 122.267 120.200 -0.066 0.000 2.158 22 E HA 0.530 4.880 4.350 0.000 0.000 0.271 22 E C -0.838 175.802 176.600 0.067 0.000 0.911 22 E CA -0.534 55.914 56.400 0.080 0.000 0.767 22 E CB 1.731 31.498 29.700 0.112 0.000 1.120 22 E HN 0.923 nan 8.360 nan 0.000 0.405 23 E N 2.659 122.916 120.200 0.096 0.000 2.266 23 E HA 0.314 4.664 4.350 0.000 0.000 0.268 23 E C -1.270 175.368 176.600 0.063 0.000 0.879 23 E CA -0.805 55.633 56.400 0.062 0.000 0.762 23 E CB 1.939 31.672 29.700 0.055 0.000 1.199 23 E HN 0.451 nan 8.360 nan 0.000 0.422 24 T N 4.710 119.292 114.554 0.047 0.000 2.771 24 T HA 0.271 4.621 4.350 0.000 0.000 0.291 24 T C 0.549 175.272 174.700 0.038 0.000 0.954 24 T CA -0.416 61.707 62.100 0.039 0.000 1.045 24 T CB 0.473 69.359 68.868 0.031 0.000 0.917 24 T HN 0.343 nan 8.240 nan 0.000 0.484 25 I N 2.567 123.158 120.570 0.034 0.000 5.140 25 I HA 0.213 4.383 4.170 0.000 0.000 0.235 25 I C 0.746 176.882 176.117 0.031 0.000 0.959 25 I CA -0.051 61.272 61.300 0.039 0.000 1.873 25 I CB -0.824 37.204 38.000 0.047 0.000 1.501 25 I HN 0.495 nan 8.210 nan 0.000 0.467 26 N N 1.392 120.108 118.700 0.026 0.000 3.259 26 N HA 0.338 5.078 4.740 0.000 0.000 0.308 26 N C 0.664 176.182 175.510 0.014 0.000 1.334 26 N CA 0.453 53.516 53.050 0.021 0.000 1.202 26 N CB -0.036 38.462 38.487 0.020 0.000 1.485 26 N HN 0.696 nan 8.380 nan 0.000 0.549 27 G N 0.698 109.507 108.800 0.015 0.000 2.179 27 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 27 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 27 G C -0.103 174.801 174.900 0.006 0.000 1.010 27 G CA 0.263 45.370 45.100 0.011 0.000 0.736 27 G HN 0.400 nan 8.290 nan 0.000 0.513 28 K N -0.053 120.351 120.400 0.006 0.000 2.426 28 K HA 0.689 5.009 4.320 0.000 0.000 0.254 28 K C 0.311 176.912 176.600 0.002 0.000 0.936 28 K CA -0.160 56.124 56.287 -0.005 0.000 0.801 28 K CB 1.985 34.474 32.500 -0.019 0.000 1.139 28 K HN 0.513 nan 8.250 nan 0.000 0.424 29 A N 3.808 126.630 122.820 0.003 0.000 2.484 29 A HA 0.299 4.619 4.320 0.000 0.000 0.268 29 A C -0.795 176.785 177.584 -0.007 0.000 1.114 29 A CA 0.106 52.161 52.037 0.030 0.000 0.780 29 A CB -0.302 18.732 19.000 0.056 0.000 1.061 29 A HN 0.408 nan 8.150 nan 0.000 0.505 30 L N 2.878 124.126 121.223 0.040 0.000 2.381 30 L HA 0.561 4.901 4.340 0.000 0.000 0.268 30 L C -0.747 176.239 176.870 0.194 0.000 0.997 30 L CA -0.630 54.214 54.840 0.007 0.000 0.818 30 L CB 1.399 43.458 42.059 0.000 0.000 1.310 30 L HN 0.728 nan 8.230 nan 0.000 0.416 31 W N 2.256 123.533 121.300 -0.038 0.000 2.316 31 W HA 0.527 5.187 4.660 0.000 0.000 0.321 31 W C 0.403 176.884 176.519 -0.062 0.000 1.203 31 W CA -0.542 56.771 57.345 -0.053 0.000 1.214 31 W CB 0.711 30.137 29.460 -0.057 0.000 1.169 31 W HN 0.437 nan 8.180 nan 0.000 0.561 32 N N 0.689 119.477 118.700 0.147 0.000 2.525 32 N HA 0.227 4.967 4.740 0.000 0.000 0.270 32 N C -0.949 174.554 175.510 -0.011 0.000 1.321 32 N CA -0.689 52.388 53.050 0.045 0.000 0.797 32 N CB 1.286 39.786 38.487 0.022 0.000 1.529 32 N HN 0.240 nan 8.380 nan 0.000 0.491 33 Q N 0.624 120.406 119.800 -0.030 0.000 2.474 33 Q HA 0.299 4.639 4.340 0.000 0.000 0.256 33 Q C -2.136 173.841 176.000 -0.039 0.000 1.048 33 Q CA -0.637 55.141 55.803 -0.042 0.000 0.922 33 Q CB -0.076 28.655 28.738 -0.012 0.000 1.288 33 Q HN 0.397 nan 8.270 nan 0.000 0.484 34 P HA 0.067 nan 4.420 nan 0.000 0.258 34 P C -1.498 175.810 177.300 0.015 0.000 1.187 34 P CA 0.659 63.738 63.100 -0.034 0.000 0.767 34 P CB 0.380 32.053 31.700 -0.046 0.000 0.770 35 A N 3.228 126.059 122.820 0.019 0.000 2.606 35 A HA 0.906 5.226 4.320 0.000 0.000 0.293 35 A C -0.343 177.266 177.584 0.042 0.000 1.082 35 A CA -0.081 51.978 52.037 0.037 0.000 0.685 35 A CB 1.897 20.902 19.000 0.008 0.000 1.284 35 A HN 0.591 nan 8.150 nan 0.000 0.408 36 G N -0.140 108.689 108.800 0.049 0.000 2.427 36 G HA2 0.509 4.470 3.960 0.000 0.000 0.306 36 G HA3 0.509 4.470 3.960 0.000 0.000 0.306 36 G C -1.559 173.373 174.900 0.052 0.000 1.280 36 G CA -0.754 44.380 45.100 0.057 0.000 0.837 36 G HN 0.814 nan 8.290 nan 0.000 0.482 37 H N -0.436 118.718 119.070 0.140 0.000 2.511 37 H HA 0.419 4.975 4.556 0.000 0.000 0.346 37 H C -0.194 175.209 175.328 0.125 0.000 1.128 37 H CA -0.259 55.884 56.048 0.157 0.000 1.342 37 H CB 2.135 31.980 29.762 0.139 0.000 1.470 37 H HN 0.355 nan 8.280 nan 0.000 0.546 38 L N 2.450 123.825 121.223 0.253 0.000 2.380 38 L HA 0.146 4.486 4.340 0.000 0.000 0.273 38 L C 0.124 177.078 176.870 0.139 0.000 1.138 38 L CA 0.229 55.167 54.840 0.163 0.000 0.832 38 L CB 0.340 42.485 42.059 0.143 0.000 1.124 38 L HN 0.624 nan 8.230 nan 0.000 0.454 39 E N 2.469 122.728 120.200 0.098 0.000 2.264 39 E HA 0.725 5.075 4.350 0.000 0.000 0.260 39 E C -0.691 175.948 176.600 0.064 0.000 0.961 39 E CA -1.021 55.419 56.400 0.067 0.000 0.834 39 E CB 1.421 31.151 29.700 0.050 0.000 1.230 39 E HN 0.883 nan 8.360 nan 0.000 0.412 40 A N 1.333 124.175 122.820 0.036 0.000 2.466 40 A HA 0.057 4.378 4.320 0.000 0.000 0.238 40 A C -0.123 177.474 177.584 0.022 0.000 1.074 40 A CA 0.131 52.188 52.037 0.034 0.000 0.774 40 A CB -0.093 18.906 19.000 -0.003 0.000 1.015 40 A HN 0.810 nan 8.150 nan 0.000 0.498 41 D N -0.521 119.910 120.400 0.052 0.000 2.737 41 D HA -0.168 4.472 4.640 0.000 0.000 0.233 41 D C 0.103 176.521 176.300 0.196 0.000 1.155 41 D CA 1.906 55.891 54.000 -0.026 0.000 0.667 41 D CB -0.807 39.662 40.800 -0.552 0.000 1.060 41 D HN 0.841 nan 8.370 nan 0.000 0.427 42 E N -0.598 119.827 120.200 0.376 0.000 2.293 42 E HA 0.388 4.738 4.350 0.000 0.000 0.270 42 E C -0.730 175.962 176.600 0.152 0.000 0.879 42 E CA -0.530 56.035 56.400 0.274 0.000 0.756 42 E CB 1.703 31.460 29.700 0.096 0.000 1.208 42 E HN -0.136 nan 8.360 nan 0.000 0.428 43 T N 3.218 117.707 114.554 -0.108 0.000 2.882 43 T HA 0.176 4.526 4.350 0.000 0.000 0.287 43 T C 1.471 176.022 174.700 -0.249 0.000 1.014 43 T CA -0.247 61.597 62.100 -0.425 0.000 1.049 43 T CB 0.619 69.122 68.868 -0.607 0.000 1.001 43 T HN 0.487 nan 8.240 nan 0.000 0.525 44 L N 2.546 123.601 121.223 -0.280 0.000 2.083 44 L HA -0.099 4.241 4.340 0.000 0.000 0.209 44 L C 2.690 179.429 176.870 -0.218 0.000 1.083 44 L CA 1.043 55.758 54.840 -0.209 0.000 0.752 44 L CB -0.700 41.174 42.059 -0.308 0.000 0.899 44 L HN 0.634 nan 8.230 nan 0.000 0.433 45 V N -3.520 116.229 119.914 -0.275 0.000 2.548 45 V HA -0.179 3.941 4.120 0.000 0.000 0.249 45 V C 2.080 178.001 176.094 -0.288 0.000 1.055 45 V CA 1.323 63.378 62.300 -0.409 0.000 1.065 45 V CB -0.650 30.992 31.823 -0.302 0.000 0.681 45 V HN 0.399 nan 8.190 nan 0.000 0.462 46 E N 1.206 121.285 120.200 -0.203 0.000 2.038 46 E HA -0.149 4.201 4.350 0.000 0.000 0.195 46 E C 2.448 178.990 176.600 -0.098 0.000 1.000 46 E CA 1.618 57.940 56.400 -0.129 0.000 0.803 46 E CB -0.515 29.134 29.700 -0.085 0.000 0.750 46 E HN 0.677 nan 8.360 nan 0.000 0.448 47 A N 1.375 124.146 122.820 -0.082 0.000 1.903 47 A HA -0.282 4.038 4.320 0.000 0.000 0.219 47 A C 2.383 179.944 177.584 -0.039 0.000 1.191 47 A CA 2.300 54.322 52.037 -0.026 0.000 0.638 47 A CB -0.970 18.035 19.000 0.007 0.000 0.823 47 A HN 0.351 nan 8.150 nan 0.000 0.451 48 A N -0.439 122.295 122.820 -0.144 0.000 1.877 48 A HA 0.158 4.479 4.320 0.000 0.000 0.216 48 A C 2.558 180.079 177.584 -0.106 0.000 1.186 48 A CA 2.300 54.237 52.037 -0.168 0.000 0.620 48 A CB -1.163 17.531 19.000 -0.510 0.000 0.822 48 A HN 1.222 nan 8.150 nan 0.000 0.443 49 A N -0.340 122.401 122.820 -0.132 0.000 1.917 49 A HA -0.227 4.093 4.320 0.000 0.000 0.219 49 A C 2.282 179.892 177.584 0.043 0.000 1.182 49 A CA 1.948 53.958 52.037 -0.045 0.000 0.633 49 A CB -0.536 18.423 19.000 -0.068 0.000 0.819 49 A HN 0.572 nan 8.150 nan 0.000 0.448 50 R N -0.711 119.809 120.500 0.034 0.000 2.066 50 R HA -0.136 4.204 4.340 0.000 0.000 0.232 50 R C 2.015 178.418 176.300 0.172 0.000 1.131 50 R CA 1.528 57.689 56.100 0.102 0.000 0.955 50 R CB -0.239 30.096 30.300 0.059 0.000 0.851 50 R HN 0.460 nan 8.270 nan 0.000 0.432 51 E N 1.059 121.327 120.200 0.113 0.000 2.085 51 E HA -0.232 4.118 4.350 0.000 0.000 0.194 51 E C 2.055 178.717 176.600 0.102 0.000 0.994 51 E CA 0.895 57.360 56.400 0.109 0.000 0.801 51 E CB -0.397 29.353 29.700 0.083 0.000 0.743 51 E HN 0.396 nan 8.360 nan 0.000 0.453 52 L N -0.567 120.714 121.223 0.097 0.000 2.013 52 L HA -0.214 4.126 4.340 0.000 0.000 0.212 52 L C 2.352 179.288 176.870 0.111 0.000 1.073 52 L CA 1.741 56.629 54.840 0.080 0.000 0.753 52 L CB -0.281 41.826 42.059 0.081 0.000 0.890 52 L HN 0.276 nan 8.230 nan 0.000 0.432 53 W N 0.925 122.244 121.300 0.031 0.000 2.408 53 W HA -0.186 4.474 4.660 0.000 0.000 0.311 53 W C 2.405 179.003 176.519 0.132 0.000 1.190 53 W CA 1.521 58.907 57.345 0.067 0.000 1.321 53 W CB -0.149 29.326 29.460 0.025 0.000 1.143 53 W HN 0.074 nan 8.180 nan 0.000 0.501 54 E N -0.295 120.030 120.200 0.209 0.000 2.267 54 E HA -0.236 4.114 4.350 0.000 0.000 0.197 54 E C 1.712 178.238 176.600 -0.122 0.000 0.998 54 E CA 1.625 58.045 56.400 0.034 0.000 0.830 54 E CB -0.079 29.732 29.700 0.184 0.000 0.751 54 E HN 0.517 nan 8.360 nan 0.000 0.491 55 E N -1.283 118.854 120.200 -0.105 0.000 2.399 55 E HA -0.010 4.340 4.350 0.000 0.000 0.205 55 E C 1.739 178.226 176.600 -0.189 0.000 0.906 55 E CA 1.039 57.363 56.400 -0.125 0.000 0.998 55 E CB 0.725 30.387 29.700 -0.062 0.000 1.002 55 E HN 0.219 nan 8.360 nan 0.000 0.501 56 T N -3.913 110.524 114.554 -0.194 0.000 2.964 56 T HA 0.292 4.642 4.350 0.000 0.000 0.249 56 T C 1.589 176.154 174.700 -0.224 0.000 1.000 56 T CA 0.616 62.598 62.100 -0.197 0.000 0.992 56 T CB 0.998 69.779 68.868 -0.146 0.000 1.087 56 T HN 0.192 nan 8.240 nan 0.000 0.489 57 G N 2.357 110.976 108.800 -0.302 0.000 2.175 57 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 57 G C 0.124 175.017 174.900 -0.013 0.000 0.982 57 G CA 0.114 45.047 45.100 -0.278 0.000 0.641 57 G HN 1.100 nan 8.290 nan 0.000 0.527 58 I N -0.875 119.726 120.570 0.053 0.000 2.428 58 I HA 0.782 4.953 4.170 0.000 0.000 0.296 58 I C -0.332 175.949 176.117 0.273 0.000 0.985 58 I CA -0.597 60.806 61.300 0.172 0.000 1.260 58 I CB 1.980 40.063 38.000 0.139 0.000 1.389 58 I HN -0.051 nan 8.210 nan 0.000 0.484 59 S N 5.780 121.638 115.700 0.264 0.000 2.464 59 S HA 0.723 5.193 4.470 0.000 0.000 0.313 59 S C -0.161 174.509 174.600 0.117 0.000 1.078 59 S CA -0.483 57.841 58.200 0.206 0.000 1.096 59 S CB 0.328 63.614 63.200 0.144 0.000 1.032 59 S HN 0.833 nan 8.310 nan 0.000 0.498 60 A N 3.284 126.164 122.820 0.099 0.000 2.455 60 A HA 0.671 4.991 4.320 0.000 0.000 0.300 60 A C -0.733 176.867 177.584 0.027 0.000 1.040 60 A CA -0.776 51.299 52.037 0.062 0.000 0.697 60 A CB 1.120 20.168 19.000 0.080 0.000 1.265 60 A HN 0.507 nan 8.150 nan 0.000 0.407 61 Q N 1.631 121.433 119.800 0.003 0.000 2.352 61 Q HA 0.430 4.770 4.340 0.000 0.000 0.260 61 Q C -2.374 173.607 176.000 -0.031 0.000 0.976 61 Q CA -1.188 54.593 55.803 -0.036 0.000 0.881 61 Q CB 0.373 29.089 28.738 -0.037 0.000 1.235 61 Q HN 0.484 nan 8.270 nan 0.000 0.419 62 P HA -0.027 nan 4.420 nan 0.000 0.265 62 P C -0.619 176.694 177.300 0.021 0.000 1.193 62 P CA 0.361 63.438 63.100 -0.039 0.000 0.765 62 P CB 0.672 32.203 31.700 -0.282 0.000 0.823 63 Q N 0.731 120.577 119.800 0.078 0.000 2.390 63 Q HA 0.061 4.401 4.340 0.000 0.000 0.216 63 Q C -0.041 175.763 176.000 -0.327 0.000 0.916 63 Q CA 0.795 56.541 55.803 -0.095 0.000 0.911 63 Q CB 0.222 28.951 28.738 -0.015 0.000 1.035 63 Q HN 0.631 nan 8.270 nan 0.000 0.541 64 H N -1.803 117.432 119.070 0.275 0.000 2.961 64 H HA 0.296 4.852 4.556 0.000 0.000 0.371 64 H C -1.760 173.816 175.328 0.412 0.000 1.190 64 H CA -0.872 55.346 56.048 0.283 0.000 1.138 64 H CB 1.592 31.457 29.762 0.172 0.000 1.816 64 H HN -0.028 nan 8.280 nan 0.000 0.551 65 F N 2.920 123.057 119.950 0.311 0.000 2.420 65 F HA 0.297 4.824 4.527 0.000 0.000 0.352 65 F C 0.149 176.033 175.800 0.140 0.000 1.108 65 F CA -0.498 57.569 58.000 0.110 0.000 1.162 65 F CB 0.178 39.227 39.000 0.081 0.000 1.118 65 F HN 0.546 nan 8.300 nan 0.000 0.510 66 I N 3.829 124.156 120.570 -0.405 0.000 2.429 66 I HA 0.123 4.293 4.170 0.000 0.000 0.247 66 I C 0.801 176.493 176.117 -0.710 0.000 1.099 66 I CA 0.392 61.451 61.300 -0.401 0.000 1.422 66 I CB 0.060 37.961 38.000 -0.165 0.000 1.112 66 I HN 0.524 nan 8.210 nan 0.000 0.430 67 R N 0.059 119.809 120.500 -1.251 0.000 3.231 67 R HA 0.260 4.601 4.340 0.000 0.000 0.279 67 R C -1.846 174.172 176.300 -0.470 0.000 0.990 67 R CA -0.542 55.034 56.100 -0.873 0.000 0.879 67 R CB 1.313 31.347 30.300 -0.445 0.000 1.289 67 R HN -0.039 nan 8.270 nan 0.000 0.529 68 M N 2.294 121.771 119.600 -0.204 0.000 2.404 68 M HA 0.406 4.886 4.480 0.000 0.000 0.338 68 M C -1.438 174.617 176.300 -0.409 0.000 1.150 68 M CA -0.528 54.630 55.300 -0.236 0.000 1.016 68 M CB 1.350 33.725 32.600 -0.374 0.000 1.672 68 M HN 0.730 nan 8.290 nan 0.000 0.448 69 H N 2.020 121.016 119.070 -0.122 0.000 2.469 69 H HA 0.347 4.903 4.556 0.000 0.000 0.342 69 H C -1.109 174.261 175.328 0.070 0.000 1.115 69 H CA -0.454 55.570 56.048 -0.040 0.000 1.204 69 H CB 1.696 31.411 29.762 -0.079 0.000 1.492 69 H HN 0.571 nan 8.280 nan 0.000 0.499 70 Q N 4.327 124.266 119.800 0.231 0.000 2.271 70 Q HA 0.344 4.684 4.340 0.000 0.000 0.258 70 Q C -1.425 174.838 176.000 0.439 0.000 0.936 70 Q CA -0.826 55.145 55.803 0.279 0.000 0.909 70 Q CB 1.524 30.357 28.738 0.157 0.000 1.253 70 Q HN 0.749 nan 8.270 nan 0.000 0.440 71 W N 4.293 125.683 121.300 0.152 0.000 3.057 71 W HA 0.498 5.159 4.660 0.000 0.000 0.328 71 W C -2.577 174.045 176.519 0.172 0.000 1.232 71 W CA -0.971 56.457 57.345 0.139 0.000 1.187 71 W CB 0.254 29.785 29.460 0.118 0.000 1.417 71 W HN 0.515 nan 8.180 nan 0.000 0.569 72 I N 2.702 123.093 120.570 -0.298 0.000 2.436 72 I HA 0.570 4.740 4.170 0.000 0.000 0.289 72 I C 0.569 176.268 176.117 -0.696 0.000 1.010 72 I CA -0.856 60.147 61.300 -0.495 0.000 1.098 72 I CB 1.625 39.503 38.000 -0.203 0.000 1.266 72 I HN 0.575 nan 8.210 nan 0.000 0.434 73 A N 7.376 129.687 122.820 -0.848 0.000 2.271 73 A HA 0.574 4.895 4.320 0.000 0.000 0.288 73 A C -1.709 175.762 177.584 -0.188 0.000 1.094 73 A CA -1.333 50.333 52.037 -0.618 0.000 0.828 73 A CB -0.033 18.748 19.000 -0.364 0.000 1.091 73 A HN 0.560 nan 8.150 nan 0.000 0.493 74 P HA -0.245 nan 4.420 nan 0.000 0.219 74 P C 0.821 178.100 177.300 -0.035 0.000 1.161 74 P CA 1.866 64.969 63.100 0.005 0.000 0.909 74 P CB 0.066 31.797 31.700 0.052 0.000 0.793 75 D N -0.947 119.427 120.400 -0.043 0.000 2.332 75 D HA -0.202 4.438 4.640 0.000 0.000 0.209 75 D C 0.675 176.908 176.300 -0.112 0.000 0.988 75 D CA 1.057 55.018 54.000 -0.065 0.000 0.912 75 D CB -0.370 40.389 40.800 -0.068 0.000 0.899 75 D HN 0.175 nan 8.370 nan 0.000 0.477 76 K N -2.264 118.048 120.400 -0.147 0.000 3.391 76 K HA -0.131 4.189 4.320 0.000 0.000 0.307 76 K C -0.402 176.033 176.600 -0.275 0.000 1.304 76 K CA 0.820 57.003 56.287 -0.173 0.000 0.904 76 K CB -2.319 30.117 32.500 -0.107 0.000 1.293 76 K HN 0.153 nan 8.250 nan 0.000 0.470 77 T N 3.040 117.336 114.554 -0.430 0.000 2.761 77 T HA 0.266 4.616 4.350 0.000 0.000 0.296 77 T C -2.417 171.715 174.700 -0.947 0.000 0.934 77 T CA -1.168 60.484 62.100 -0.747 0.000 1.091 77 T CB 0.983 69.269 68.868 -0.969 0.000 0.896 77 T HN -0.070 nan 8.240 nan 0.000 0.515 78 P HA 0.395 nan 4.420 nan 0.000 0.282 78 P C -0.962 176.054 177.300 -0.473 0.000 1.274 78 P CA -0.396 62.478 63.100 -0.376 0.000 0.770 78 P CB 0.189 31.904 31.700 0.025 0.000 0.867 79 F N 3.051 122.925 119.950 -0.126 0.000 2.520 79 F HA 0.437 4.965 4.527 0.000 0.000 0.322 79 F C -0.206 175.680 175.800 0.142 0.000 1.103 79 F CA -0.873 57.138 58.000 0.018 0.000 0.926 79 F CB 1.641 40.626 39.000 -0.025 0.000 1.154 79 F HN 0.029 nan 8.300 nan 0.000 0.453 80 L N 3.944 125.415 121.223 0.413 0.000 2.353 80 L HA 0.444 4.784 4.340 0.000 0.000 0.270 80 L C -0.334 176.647 176.870 0.186 0.000 1.003 80 L CA -0.447 54.528 54.840 0.226 0.000 0.862 80 L CB 1.136 43.306 42.059 0.184 0.000 1.221 80 L HN 0.519 nan 8.230 nan 0.000 0.430 81 R N 3.245 123.813 120.500 0.112 0.000 2.310 81 R HA 0.498 4.838 4.340 0.000 0.000 0.324 81 R C -1.316 174.999 176.300 0.025 0.000 0.955 81 R CA -0.511 55.677 56.100 0.147 0.000 0.830 81 R CB 0.708 31.104 30.300 0.161 0.000 1.154 81 R HN 0.255 nan 8.270 nan 0.000 0.458 82 F N 4.793 124.867 119.950 0.206 0.000 2.405 82 F HA 0.292 4.819 4.527 0.000 0.000 0.355 82 F C 0.024 175.905 175.800 0.135 0.000 1.121 82 F CA -0.741 57.370 58.000 0.185 0.000 1.112 82 F CB 1.161 40.247 39.000 0.144 0.000 1.126 82 F HN 0.277 nan 8.300 nan 0.000 0.481 83 L N 5.032 126.367 121.223 0.186 0.000 2.307 83 L HA 0.619 4.960 4.340 0.000 0.000 0.284 83 L C -1.283 175.579 176.870 -0.012 0.000 1.023 83 L CA -0.478 54.436 54.840 0.124 0.000 0.810 83 L CB 0.459 42.573 42.059 0.093 0.000 1.231 83 L HN 0.380 nan 8.230 nan 0.000 0.423 84 F N 2.811 122.930 119.950 0.282 0.000 2.618 84 F HA 0.858 5.386 4.527 0.000 0.000 0.332 84 F C 0.216 176.160 175.800 0.240 0.000 1.061 84 F CA -0.527 57.645 58.000 0.287 0.000 0.974 84 F CB 1.830 40.977 39.000 0.246 0.000 1.310 84 F HN 0.550 nan 8.300 nan 0.000 0.491 85 A N 1.459 124.563 122.820 0.474 0.000 2.386 85 A HA 0.898 5.218 4.320 0.000 0.000 0.311 85 A C -1.273 176.517 177.584 0.344 0.000 1.068 85 A CA -0.569 51.709 52.037 0.401 0.000 0.743 85 A CB 1.056 20.306 19.000 0.417 0.000 1.258 85 A HN 0.668 nan 8.150 nan 0.000 0.429 86 I N 1.539 122.283 120.570 0.290 0.000 2.571 86 I HA 0.295 4.466 4.170 0.000 0.000 0.289 86 I C -0.936 175.320 176.117 0.231 0.000 1.115 86 I CA -0.495 60.941 61.300 0.227 0.000 1.045 86 I CB 2.250 40.351 38.000 0.168 0.000 1.238 86 I HN 0.550 nan 8.210 nan 0.000 0.424 87 E N 7.171 127.503 120.200 0.219 0.000 2.092 87 E HA 0.485 4.836 4.350 0.000 0.000 0.271 87 E C -0.855 175.816 176.600 0.118 0.000 0.919 87 E CA -0.531 55.987 56.400 0.197 0.000 0.760 87 E CB 2.184 32.014 29.700 0.216 0.000 1.106 87 E HN 0.461 nan 8.360 nan 0.000 0.408 88 L N 2.504 123.770 121.223 0.071 0.000 2.334 88 L HA 0.192 4.532 4.340 0.000 0.000 0.277 88 L C 1.744 178.586 176.870 -0.046 0.000 1.075 88 L CA -0.619 54.233 54.840 0.020 0.000 0.804 88 L CB 0.963 43.039 42.059 0.028 0.000 1.174 88 L HN 0.340 nan 8.230 nan 0.000 0.438 89 E N 1.507 121.684 120.200 -0.038 0.000 2.130 89 E HA -0.162 4.188 4.350 0.000 0.000 0.196 89 E C -0.068 176.462 176.600 -0.117 0.000 0.998 89 E CA 1.255 57.620 56.400 -0.058 0.000 0.806 89 E CB 0.162 29.838 29.700 -0.040 0.000 0.738 89 E HN 0.698 nan 8.360 nan 0.000 0.459 90 Q N -0.587 119.118 119.800 -0.157 0.000 2.482 90 Q HA 0.438 4.778 4.340 0.000 0.000 0.286 90 Q C -0.151 175.634 176.000 -0.358 0.000 1.007 90 Q CA -0.661 54.998 55.803 -0.241 0.000 0.801 90 Q CB 1.461 30.091 28.738 -0.180 0.000 1.455 90 Q HN 0.115 nan 8.270 nan 0.000 0.398 91 I N 0.557 120.780 120.570 -0.578 0.000 2.556 91 I HA 0.427 4.597 4.170 0.000 0.000 0.284 91 I C -0.182 175.643 176.117 -0.487 0.000 1.114 91 I CA -0.472 60.247 61.300 -0.968 0.000 1.418 91 I CB 0.292 37.296 38.000 -1.660 0.000 1.394 91 I HN 0.875 nan 8.210 nan 0.000 0.552 92 C N 5.151 124.310 119.300 -0.235 0.000 2.630 92 C HA 0.807 5.267 4.460 0.000 0.000 0.346 92 C C -2.251 172.780 174.990 0.068 0.000 1.245 92 C CA -1.796 57.194 59.018 -0.046 0.000 1.804 92 C CB 0.639 28.392 27.740 0.022 0.000 2.279 92 C HN 0.703 nan 8.230 nan 0.000 0.498 93 P HA 0.387 nan 4.420 nan 0.000 0.269 93 P C -0.171 177.184 177.300 0.091 0.000 1.215 93 P CA 0.530 63.670 63.100 0.066 0.000 0.780 93 P CB 0.487 32.207 31.700 0.033 0.000 0.898 94 T N -0.853 113.739 114.554 0.063 0.000 2.906 94 T HA 0.658 5.008 4.350 0.000 0.000 0.295 94 T C -1.142 173.506 174.700 -0.086 0.000 1.061 94 T CA -0.874 61.223 62.100 -0.005 0.000 1.000 94 T CB 1.909 70.766 68.868 -0.019 0.000 1.103 94 T HN 0.493 nan 8.240 nan 0.000 0.486 95 Q N 1.476 121.163 119.800 -0.188 0.000 2.548 95 Q HA 0.274 4.614 4.340 0.000 0.000 0.232 95 Q C -3.165 172.501 176.000 -0.556 0.000 0.838 95 Q CA -1.405 54.214 55.803 -0.306 0.000 1.032 95 Q CB 2.416 30.987 28.738 -0.279 0.000 1.548 95 Q HN 0.516 nan 8.270 nan 0.000 0.479 96 P HA 0.114 nan 4.420 nan 0.000 0.275 96 P C -0.780 176.108 177.300 -0.687 0.000 1.228 96 P CA 0.038 62.848 63.100 -0.483 0.000 0.786 96 P CB 0.580 32.122 31.700 -0.263 0.000 0.927 97 H N 1.234 120.081 119.070 -0.372 0.000 2.351 97 H HA 0.399 4.955 4.556 0.000 0.000 0.232 97 H C -0.731 174.502 175.328 -0.159 0.000 1.452 97 H CA -0.059 55.799 56.048 -0.318 0.000 1.236 97 H CB 0.126 29.511 29.762 -0.629 0.000 1.579 97 H HN 0.478 nan 8.280 nan 0.000 0.535 98 D N -0.505 119.861 120.400 -0.057 0.000 2.300 98 D HA 0.072 4.712 4.640 0.000 0.000 0.218 98 D C 0.721 177.008 176.300 -0.022 0.000 1.326 98 D CA -0.189 53.804 54.000 -0.012 0.000 0.942 98 D CB 1.022 41.814 40.800 -0.013 0.000 1.495 98 D HN -0.046 nan 8.370 nan 0.000 0.545 99 S N 1.837 117.536 115.700 -0.001 0.000 2.414 99 S HA -0.255 4.215 4.470 0.000 0.000 0.241 99 S C 1.299 175.898 174.600 -0.001 0.000 1.079 99 S CA 1.681 59.881 58.200 -0.001 0.000 1.087 99 S CB -0.125 63.084 63.200 0.014 0.000 0.927 99 S HN 0.630 nan 8.310 nan 0.000 0.456 100 D N 0.518 120.924 120.400 0.009 0.000 2.178 100 D HA -0.019 4.621 4.640 0.000 0.000 0.202 100 D C 0.518 176.822 176.300 0.006 0.000 0.974 100 D CA 0.540 54.551 54.000 0.018 0.000 0.841 100 D CB -0.221 40.601 40.800 0.036 0.000 0.953 100 D HN 0.292 nan 8.370 nan 0.000 0.478 101 I N 2.513 123.073 120.570 -0.016 0.000 2.517 101 I HA -0.045 4.125 4.170 0.000 0.000 0.285 101 I C 1.105 177.200 176.117 -0.037 0.000 1.106 101 I CA -0.047 61.233 61.300 -0.035 0.000 1.402 101 I CB 0.480 38.435 38.000 -0.075 0.000 1.399 101 I HN -0.171 nan 8.210 nan 0.000 0.535 102 D N 5.137 125.526 120.400 -0.019 0.000 2.194 102 D HA 0.007 4.647 4.640 0.000 0.000 0.204 102 D C 0.721 176.995 176.300 -0.042 0.000 0.964 102 D CA 0.903 54.892 54.000 -0.018 0.000 0.846 102 D CB 0.269 41.076 40.800 0.011 0.000 0.962 102 D HN 0.770 nan 8.370 nan 0.000 0.490 103 C N -2.126 117.136 119.300 -0.063 0.000 2.948 103 C HA 0.456 4.916 4.460 0.000 0.000 0.328 103 C C -0.981 173.925 174.990 -0.140 0.000 1.289 103 C CA -1.819 57.142 59.018 -0.095 0.000 1.200 103 C CB 0.352 28.051 27.740 -0.069 0.000 1.341 103 C HN 0.225 nan 8.230 nan 0.000 0.462 104 C N 2.160 121.357 119.300 -0.171 0.000 2.397 104 C HA 1.025 5.485 4.460 0.000 0.000 0.343 104 C C 0.131 174.952 174.990 -0.283 0.000 1.188 104 C CA -0.401 58.464 59.018 -0.254 0.000 1.992 104 C CB 1.237 28.821 27.740 -0.260 0.000 2.358 104 C HN 1.106 nan 8.230 nan 0.000 0.518 105 R N 0.365 120.615 120.500 -0.418 0.000 2.739 105 R HA 0.463 4.803 4.340 0.000 0.000 0.271 105 R C -2.298 173.738 176.300 -0.440 0.000 1.010 105 R CA -0.559 55.322 56.100 -0.364 0.000 0.897 105 R CB 1.183 31.242 30.300 -0.402 0.000 1.236 105 R HN 0.703 nan 8.270 nan 0.000 0.466 106 W N 1.186 122.374 121.300 -0.187 0.000 2.318 106 W HA 0.584 5.244 4.660 0.000 0.000 0.315 106 W C -0.433 176.018 176.519 -0.113 0.000 1.033 106 W CA -0.502 56.762 57.345 -0.135 0.000 1.275 106 W CB 2.028 31.417 29.460 -0.118 0.000 1.250 106 W HN 0.185 nan 8.180 nan 0.000 0.421 107 V N 3.046 123.034 119.914 0.123 0.000 3.102 107 V HA 0.553 4.673 4.120 0.000 0.000 0.312 107 V C 0.015 176.250 176.094 0.234 0.000 1.135 107 V CA -0.844 61.511 62.300 0.091 0.000 1.022 107 V CB 2.459 34.236 31.823 -0.077 0.000 1.056 107 V HN 0.470 nan 8.190 nan 0.000 0.436 108 S N 2.638 118.462 115.700 0.208 0.000 2.632 108 S HA 0.575 5.045 4.470 0.000 0.000 0.267 108 S C 1.220 175.961 174.600 0.234 0.000 1.276 108 S CA 0.259 58.620 58.200 0.269 0.000 0.998 108 S CB 1.543 64.852 63.200 0.181 0.000 0.953 108 S HN 1.377 nan 8.310 nan 0.000 0.547 109 A N 1.676 124.641 122.820 0.241 0.000 1.865 109 A HA -0.127 4.193 4.320 0.000 0.000 0.217 109 A C 2.228 179.815 177.584 0.004 0.000 1.191 109 A CA 1.672 53.700 52.037 -0.014 0.000 0.623 109 A CB -1.145 17.857 19.000 0.005 0.000 0.826 109 A HN 0.957 nan 8.150 nan 0.000 0.444 110 E N 0.833 121.068 120.200 0.058 0.000 2.070 110 E HA -0.265 4.085 4.350 0.000 0.000 0.197 110 E C 1.591 178.224 176.600 0.055 0.000 1.004 110 E CA 1.686 58.112 56.400 0.044 0.000 0.805 110 E CB -0.967 28.763 29.700 0.051 0.000 0.744 110 E HN 0.798 nan 8.360 nan 0.000 0.451 111 E N 0.704 120.962 120.200 0.097 0.000 2.118 111 E HA -0.141 4.209 4.350 0.000 0.000 0.195 111 E C 2.302 179.007 176.600 0.175 0.000 0.992 111 E CA 1.221 57.710 56.400 0.150 0.000 0.804 111 E CB -0.272 29.552 29.700 0.206 0.000 0.741 111 E HN 0.314 nan 8.360 nan 0.000 0.458 112 I N 0.434 121.077 120.570 0.121 0.000 2.141 112 I HA -0.245 3.926 4.170 0.000 0.000 0.236 112 I C 1.961 178.084 176.117 0.010 0.000 1.071 112 I CA 0.537 61.889 61.300 0.087 0.000 1.345 112 I CB -0.277 37.715 38.000 -0.013 0.000 1.066 112 I HN 0.096 nan 8.210 nan 0.000 0.406 113 L N 0.404 121.608 121.223 -0.033 0.000 2.211 113 L HA -0.275 4.065 4.340 0.000 0.000 0.216 113 L C 2.329 179.179 176.870 -0.033 0.000 1.092 113 L CA 1.813 56.626 54.840 -0.045 0.000 0.767 113 L CB -1.330 40.702 42.059 -0.044 0.000 0.894 113 L HN 0.441 nan 8.230 nan 0.000 0.437 114 Q N -1.603 118.189 119.800 -0.014 0.000 2.384 114 Q HA 0.238 4.578 4.340 0.000 0.000 0.207 114 Q C 0.822 176.794 176.000 -0.046 0.000 0.904 114 Q CA 0.149 55.939 55.803 -0.021 0.000 0.933 114 Q CB 0.438 29.175 28.738 -0.002 0.000 1.077 114 Q HN 0.470 nan 8.270 nan 0.000 0.522 115 A N -0.001 122.786 122.820 -0.055 0.000 2.483 115 A HA 0.099 4.420 4.320 0.000 0.000 0.238 115 A C 0.702 178.185 177.584 -0.168 0.000 1.070 115 A CA 0.201 52.151 52.037 -0.145 0.000 0.770 115 A CB 0.548 19.441 19.000 -0.178 0.000 1.008 115 A HN 0.263 nan 8.150 nan 0.000 0.497 116 S N 0.466 116.031 115.700 -0.225 0.000 2.524 116 S HA 0.009 4.479 4.470 0.000 0.000 0.215 116 S C 0.739 175.206 174.600 -0.222 0.000 0.986 116 S CA 0.217 58.308 58.200 -0.183 0.000 0.911 116 S CB -0.090 63.020 63.200 -0.151 0.000 0.805 116 S HN 0.889 nan 8.310 nan 0.000 0.501 117 N N 1.679 120.166 118.700 -0.355 0.000 2.535 117 N HA 0.194 4.934 4.740 0.000 0.000 0.294 117 N C -0.420 174.903 175.510 -0.312 0.000 1.408 117 N CA -0.189 52.636 53.050 -0.375 0.000 0.927 117 N CB -0.195 37.949 38.487 -0.573 0.000 1.276 117 N HN 0.251 nan 8.380 nan 0.000 0.505 118 L N 0.286 121.398 121.223 -0.186 0.000 2.417 118 L HA 0.307 4.647 4.340 0.000 0.000 0.268 118 L C 1.853 178.692 176.870 -0.051 0.000 1.158 118 L CA -0.458 54.331 54.840 -0.085 0.000 0.819 118 L CB 1.542 43.555 42.059 -0.078 0.000 1.112 118 L HN 0.182 nan 8.230 nan 0.000 0.458 119 R N 0.840 121.333 120.500 -0.012 0.000 2.189 119 R HA -0.035 4.305 4.340 0.000 0.000 0.218 119 R C 0.310 176.621 176.300 0.019 0.000 1.074 119 R CA 0.810 56.916 56.100 0.011 0.000 0.991 119 R CB 0.361 30.680 30.300 0.032 0.000 0.883 119 R HN 0.837 nan 8.270 nan 0.000 0.457 120 S N -2.340 113.334 115.700 -0.043 0.000 2.615 120 S HA 0.324 4.794 4.470 0.000 0.000 0.269 120 S C -2.593 171.886 174.600 -0.201 0.000 1.161 120 S CA -1.262 56.890 58.200 -0.080 0.000 0.817 120 S CB 1.955 65.075 63.200 -0.134 0.000 1.131 120 S HN -0.177 nan 8.310 nan 0.000 0.467 121 P HA 0.158 nan 4.420 nan 0.000 0.231 121 P C 1.035 178.103 177.300 -0.387 0.000 1.158 121 P CA 0.497 63.438 63.100 -0.265 0.000 0.763 121 P CB -0.101 31.470 31.700 -0.215 0.000 0.805 122 L N -1.725 119.161 121.223 -0.562 0.000 2.313 122 L HA -0.072 4.268 4.340 0.000 0.000 0.214 122 L C 2.161 178.804 176.870 -0.378 0.000 1.119 122 L CA 0.600 55.081 54.840 -0.598 0.000 0.809 122 L CB -0.552 41.027 42.059 -0.800 0.000 0.933 122 L HN -0.122 nan 8.230 nan 0.000 0.449 123 V N 0.111 119.865 119.914 -0.267 0.000 2.270 123 V HA -0.289 3.831 4.120 0.000 0.000 0.245 123 V C 2.788 178.784 176.094 -0.163 0.000 1.043 123 V CA 1.850 64.049 62.300 -0.168 0.000 1.014 123 V CB -1.001 30.762 31.823 -0.101 0.000 0.645 123 V HN 0.473 nan 8.190 nan 0.000 0.447 124 A N 0.446 123.171 122.820 -0.158 0.000 1.873 124 A HA -0.334 3.987 4.320 0.000 0.000 0.218 124 A C 2.213 179.699 177.584 -0.164 0.000 1.193 124 A CA 2.453 54.403 52.037 -0.146 0.000 0.629 124 A CB -0.730 18.195 19.000 -0.126 0.000 0.826 124 A HN 0.620 nan 8.150 nan 0.000 0.447 125 E N 0.365 120.442 120.200 -0.206 0.000 2.130 125 E HA -0.153 4.197 4.350 0.000 0.000 0.196 125 E C 2.060 178.565 176.600 -0.158 0.000 0.998 125 E CA 1.863 58.139 56.400 -0.206 0.000 0.806 125 E CB -0.479 29.017 29.700 -0.340 0.000 0.738 125 E HN 0.481 nan 8.360 nan 0.000 0.459 126 S N -0.170 115.425 115.700 -0.175 0.000 2.370 126 S HA -0.116 4.354 4.470 0.000 0.000 0.226 126 S C 1.726 176.292 174.600 -0.056 0.000 1.033 126 S CA 1.173 59.320 58.200 -0.089 0.000 1.011 126 S CB -0.246 62.898 63.200 -0.093 0.000 0.852 126 S HN 0.297 nan 8.310 nan 0.000 0.457 127 I N 1.902 122.386 120.570 -0.142 0.000 2.315 127 I HA -0.100 4.070 4.170 0.000 0.000 0.248 127 I C 2.317 178.393 176.117 -0.069 0.000 1.117 127 I CA 1.275 62.451 61.300 -0.207 0.000 1.404 127 I CB -1.222 36.550 38.000 -0.381 0.000 1.071 127 I HN 0.289 nan 8.210 nan 0.000 0.419 128 R N -0.153 120.306 120.500 -0.069 0.000 2.081 128 R HA -0.146 4.194 4.340 0.000 0.000 0.235 128 R C 2.481 178.772 176.300 -0.016 0.000 1.131 128 R CA 1.660 57.737 56.100 -0.039 0.000 0.960 128 R CB -0.795 29.476 30.300 -0.048 0.000 0.856 128 R HN 0.331 nan 8.270 nan 0.000 0.436 129 C N 0.033 119.332 119.300 -0.000 0.000 2.413 129 C HA -0.161 4.299 4.460 0.000 0.000 0.276 129 C C 2.528 177.515 174.990 -0.005 0.000 1.236 129 C CA 0.514 59.532 59.018 0.001 0.000 1.735 129 C CB -0.974 26.790 27.740 0.039 0.000 2.031 129 C HN 0.510 nan 8.230 nan 0.000 0.474 130 Y N 1.553 121.820 120.300 -0.055 0.000 2.181 130 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 130 Y C 2.588 178.466 175.900 -0.037 0.000 1.146 130 Y CA 1.926 60.012 58.100 -0.023 0.000 1.164 130 Y CB -0.585 37.904 38.460 0.050 0.000 0.982 130 Y HN 0.402 nan 8.280 nan 0.000 0.515 131 Q N -0.236 119.588 119.800 0.040 0.000 2.124 131 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 131 Q C 2.355 178.267 176.000 -0.147 0.000 0.977 131 Q CA 1.792 57.567 55.803 -0.047 0.000 0.850 131 Q CB -0.288 28.475 28.738 0.042 0.000 0.901 131 Q HN 0.641 nan 8.270 nan 0.000 0.429 132 S N -0.790 114.833 115.700 -0.129 0.000 2.537 132 S HA -0.027 4.444 4.470 0.000 0.000 0.240 132 S C 1.599 176.091 174.600 -0.181 0.000 0.981 132 S CA 0.692 58.815 58.200 -0.128 0.000 0.948 132 S CB -0.256 62.882 63.200 -0.103 0.000 0.759 132 S HN 0.573 nan 8.310 nan 0.000 0.531 133 G N 0.927 109.565 108.800 -0.269 0.000 2.189 133 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 133 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 133 G C -0.020 174.695 174.900 -0.308 0.000 0.975 133 G CA 0.403 45.318 45.100 -0.308 0.000 0.644 133 G HN 0.971 nan 8.290 nan 0.000 0.537 134 Q N 0.764 120.385 119.800 -0.298 0.000 2.281 134 Q HA 0.682 5.022 4.340 0.000 0.000 0.267 134 Q C 0.425 176.101 176.000 -0.541 0.000 1.053 134 Q CA 0.061 55.620 55.803 -0.407 0.000 0.905 134 Q CB 0.791 29.317 28.738 -0.353 0.000 1.195 134 Q HN 0.359 nan 8.270 nan 0.000 0.398 135 R N 2.409 122.532 120.500 -0.629 0.000 2.873 135 R HA 0.621 4.961 4.340 0.000 0.000 0.264 135 R C -0.960 174.916 176.300 -0.707 0.000 1.026 135 R CA -0.919 54.859 56.100 -0.537 0.000 1.002 135 R CB 1.231 31.304 30.300 -0.379 0.000 1.174 135 R HN 0.718 nan 8.270 nan 0.000 0.488 136 Y N -0.640 119.696 120.300 0.061 0.000 2.571 136 Y HA 0.373 4.923 4.550 0.000 0.000 0.341 136 Y C -2.156 173.902 175.900 0.264 0.000 1.076 136 Y CA -2.557 55.631 58.100 0.146 0.000 1.029 136 Y CB 1.680 40.238 38.460 0.163 0.000 1.308 136 Y HN 0.361 nan 8.280 nan 0.000 0.461 137 P HA 0.230 nan 4.420 nan 0.000 0.276 137 P C 0.719 178.191 177.300 0.287 0.000 1.235 137 P CA -0.079 63.202 63.100 0.301 0.000 0.772 137 P CB 0.803 32.626 31.700 0.206 0.000 0.871 138 L N 1.518 122.889 121.223 0.246 0.000 2.089 138 L HA -0.225 4.115 4.340 0.000 0.000 0.213 138 L C 1.938 178.851 176.870 0.072 0.000 1.079 138 L CA 1.520 56.477 54.840 0.195 0.000 0.758 138 L CB -0.696 41.461 42.059 0.164 0.000 0.891 138 L HN 0.422 nan 8.230 nan 0.000 0.433 139 E N 0.180 120.422 120.200 0.070 0.000 2.510 139 E HA -0.197 4.153 4.350 0.000 0.000 0.202 139 E C 1.924 178.534 176.600 0.015 0.000 1.072 139 E CA 0.808 57.227 56.400 0.032 0.000 0.883 139 E CB -0.188 29.540 29.700 0.046 0.000 0.818 139 E HN 0.637 nan 8.360 nan 0.000 0.548 140 M N -1.146 118.465 119.600 0.018 0.000 2.562 140 M HA 0.064 4.544 4.480 0.000 0.000 0.257 140 M C 1.424 177.676 176.300 -0.079 0.000 1.099 140 M CA 1.222 56.521 55.300 -0.002 0.000 1.099 140 M CB 0.112 32.743 32.600 0.053 0.000 1.427 140 M HN 0.048 nan 8.290 nan 0.000 0.489 141 I N -2.376 118.097 120.570 -0.161 0.000 3.813 141 I HA 0.568 4.738 4.170 0.000 0.000 0.323 141 I C 0.514 176.523 176.117 -0.181 0.000 1.536 141 I CA -0.863 60.310 61.300 -0.212 0.000 1.083 141 I CB -0.402 37.340 38.000 -0.429 0.000 1.265 141 I HN 0.093 nan 8.210 nan 0.000 0.507 142 G N 2.074 110.808 108.800 -0.109 0.000 2.651 142 G HA2 0.209 4.170 3.960 0.000 0.000 0.260 142 G HA3 0.209 4.170 3.960 0.000 0.000 0.260 142 G C -0.393 174.452 174.900 -0.091 0.000 1.216 142 G CA -0.252 44.784 45.100 -0.107 0.000 0.913 142 G HN 0.539 nan 8.290 nan 0.000 0.535 143 D N -1.526 118.789 120.400 -0.141 0.000 2.313 143 D HA 0.352 4.992 4.640 0.000 0.000 0.247 143 D C -1.210 175.176 176.300 0.143 0.000 1.094 143 D CA -0.220 53.725 54.000 -0.092 0.000 0.925 143 D CB 2.031 42.585 40.800 -0.409 0.000 1.188 143 D HN 0.120 nan 8.370 nan 0.000 0.430 144 F N 0.692 120.693 119.950 0.086 0.000 2.547 144 F HA 0.197 4.724 4.527 0.000 0.000 0.316 144 F C -0.177 175.702 175.800 0.132 0.000 1.121 144 F CA -0.839 57.213 58.000 0.088 0.000 0.911 144 F CB 0.990 40.023 39.000 0.055 0.000 1.179 144 F HN 0.235 nan 8.300 nan 0.000 0.443 145 N N 3.942 122.314 118.700 -0.547 0.000 2.707 145 N HA -0.313 4.427 4.740 0.000 0.000 0.253 145 N C -0.606 174.880 175.510 -0.040 0.000 0.998 145 N CA 0.869 53.727 53.050 -0.320 0.000 0.751 145 N CB -0.963 37.339 38.487 -0.308 0.000 0.920 145 N HN 0.748 nan 8.380 nan 0.000 0.539 146 W N 1.607 122.808 121.300 -0.166 0.000 2.295 146 W HA 0.047 4.707 4.660 0.000 0.000 0.335 146 W C -1.270 175.101 176.519 -0.248 0.000 1.351 146 W CA -0.838 56.425 57.345 -0.136 0.000 1.273 146 W CB 0.617 30.049 29.460 -0.046 0.000 1.214 146 W HN 0.162 nan 8.180 nan 0.000 0.563 147 P HA 0.106 nan 4.420 nan 0.000 0.257 147 P C -0.846 175.790 177.300 -1.107 0.000 1.325 147 P CA 0.477 63.003 63.100 -0.956 0.000 0.850 147 P CB -0.074 30.939 31.700 -1.144 0.000 1.324 148 F N -1.235 118.484 119.950 -0.385 0.000 2.593 148 F HA 0.372 4.899 4.527 0.000 0.000 0.320 148 F C 0.922 176.783 175.800 0.102 0.000 1.060 148 F CA -1.157 56.759 58.000 -0.140 0.000 0.940 148 F CB 0.892 39.797 39.000 -0.159 0.000 1.268 148 F HN -0.492 nan 8.300 nan 0.000 0.475 149 T N 0.962 115.684 114.554 0.280 0.000 2.916 149 T HA 0.131 4.481 4.350 0.000 0.000 0.303 149 T C 0.519 175.353 174.700 0.224 0.000 1.025 149 T CA 0.008 62.220 62.100 0.187 0.000 1.142 149 T CB 0.624 69.556 68.868 0.108 0.000 0.947 149 T HN 0.569 nan 8.240 nan 0.000 0.544 150 K N 0.751 121.247 120.400 0.160 0.000 2.477 150 K HA 0.433 4.754 4.320 0.000 0.000 0.208 150 K C 0.711 177.333 176.600 0.036 0.000 1.117 150 K CA -0.262 56.089 56.287 0.107 0.000 1.039 150 K CB 1.396 33.943 32.500 0.078 0.000 0.937 150 K HN 0.824 nan 8.250 nan 0.000 0.570 151 G N -0.179 108.642 108.800 0.035 0.000 2.341 151 G HA2 0.321 4.281 3.960 0.000 0.000 0.293 151 G HA3 0.321 4.281 3.960 0.000 0.000 0.293 151 G C -2.025 172.881 174.900 0.010 0.000 1.298 151 G CA -0.602 44.503 45.100 0.008 0.000 0.868 151 G HN -0.104 nan 8.290 nan 0.000 0.540 152 V N -0.057 119.857 119.914 -0.000 0.000 3.120 152 V HA 0.783 4.903 4.120 0.000 0.000 0.303 152 V C 0.225 176.317 176.094 -0.004 0.000 1.238 152 V CA 0.402 62.702 62.300 -0.001 0.000 1.008 152 V CB 1.481 33.302 31.823 -0.004 0.000 1.064 152 V HN 1.846 nan 8.190 nan 0.000 0.434 153 I N 0.000 120.568 120.570 -0.003 0.000 2.984 153 I HA 0.000 4.170 4.170 0.000 0.000 0.288 153 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 153 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 153 I HN 0.000 nan 8.210 nan 0.000 0.494