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 3oyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVXIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKX VAFD 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 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.102 52.037 0.109 0.000 0.836 1 A CB 0.000 19.067 19.000 0.111 0.000 0.831 2 C N 1.782 121.130 119.300 0.080 0.000 2.563 2 C HA 0.429 4.915 4.460 0.044 0.000 0.268 2 C C 1.837 176.860 174.990 0.055 0.000 1.365 2 C CA 0.778 59.833 59.018 0.062 0.000 1.754 2 C CB -0.979 26.796 27.740 0.058 0.000 1.932 2 C HN 1.063 nan 8.230 nan 0.000 0.536 3 G N -0.209 108.632 108.800 0.068 0.000 2.557 3 G HA2 0.506 4.493 3.960 0.044 0.000 0.302 3 G HA3 0.506 4.493 3.960 0.044 0.000 0.302 3 G C -0.687 174.241 174.900 0.047 0.000 1.311 3 G CA -0.475 44.660 45.100 0.059 0.000 1.030 3 G HN 0.191 nan 8.290 nan 0.000 0.509 4 L N -0.115 121.128 121.223 0.034 0.000 2.578 4 L HA 0.249 4.615 4.340 0.044 0.000 0.279 4 L C -0.130 176.739 176.870 -0.002 0.000 1.227 4 L CA 0.575 55.425 54.840 0.017 0.000 0.900 4 L CB 0.526 42.591 42.059 0.010 0.000 1.144 4 L HN 0.090 nan 8.230 nan 0.000 0.496 5 V N 5.606 125.515 119.914 -0.009 0.000 2.444 5 V HA 0.781 4.927 4.120 0.044 0.000 0.294 5 V C 0.014 176.080 176.094 -0.047 0.000 1.022 5 V CA -0.269 61.998 62.300 -0.055 0.000 0.850 5 V CB 1.287 33.121 31.823 0.018 0.000 0.992 5 V HN 0.967 nan 8.190 nan 0.000 0.426 6 A N 3.976 126.728 122.820 -0.113 0.000 2.343 6 A HA 0.927 5.274 4.320 0.044 0.000 0.316 6 A C -0.070 177.507 177.584 -0.012 0.000 1.104 6 A CA -0.331 51.688 52.037 -0.030 0.000 0.768 6 A CB 1.639 20.646 19.000 0.013 0.000 1.213 6 A HN 1.014 nan 8.150 nan 0.000 0.456 7 S N 1.250 116.989 115.700 0.065 0.000 2.671 7 S HA 0.626 5.122 4.470 0.044 0.000 0.299 7 S C 0.058 174.698 174.600 0.068 0.000 1.116 7 S CA -0.375 57.893 58.200 0.112 0.000 0.912 7 S CB 0.731 64.031 63.200 0.166 0.000 1.130 7 S HN 0.933 nan 8.310 nan 0.000 0.501 8 N N -0.169 118.568 118.700 0.062 0.000 2.735 8 N HA -0.138 4.629 4.740 0.044 0.000 0.248 8 N C 0.674 176.177 175.510 -0.012 0.000 1.083 8 N CA 0.642 53.706 53.050 0.023 0.000 0.703 8 N CB -1.420 37.073 38.487 0.009 0.000 1.005 8 N HN 0.552 nan 8.380 nan 0.000 0.550 9 L N -0.060 121.169 121.223 0.010 0.000 2.042 9 L HA -0.140 4.226 4.340 0.044 0.000 0.210 9 L C 1.345 178.157 176.870 -0.096 0.000 1.076 9 L CA 1.490 56.313 54.840 -0.029 0.000 0.749 9 L CB -0.394 41.715 42.059 0.082 0.000 0.893 9 L HN 0.500 nan 8.230 nan 0.000 0.432 10 N N -0.095 118.592 118.700 -0.022 0.000 2.740 10 N HA -0.224 4.542 4.740 0.044 0.000 0.248 10 N C -0.384 175.139 175.510 0.023 0.000 1.062 10 N CA 0.260 53.306 53.050 -0.008 0.000 0.704 10 N CB -1.347 37.114 38.487 -0.043 0.000 0.968 10 N HN 0.145 nan 8.380 nan 0.000 0.547 11 L N 0.750 122.025 121.223 0.087 0.000 2.407 11 L HA 0.243 4.609 4.340 0.044 0.000 0.282 11 L C 0.550 177.620 176.870 0.333 0.000 1.110 11 L CA 0.263 55.217 54.840 0.191 0.000 0.863 11 L CB 0.183 42.380 42.059 0.231 0.000 1.207 11 L HN 0.080 nan 8.230 nan 0.000 0.454 12 K N 5.656 126.189 120.400 0.220 0.000 2.090 12 K HA 0.464 4.810 4.320 0.044 0.000 0.250 12 K C -2.333 174.242 176.600 -0.042 0.000 1.004 12 K CA -1.683 54.693 56.287 0.148 0.000 0.919 12 K CB 0.273 32.799 32.500 0.043 0.000 1.045 12 K HN 0.366 nan 8.250 nan 0.000 0.471 13 P HA -0.038 nan 4.420 nan 0.000 0.266 13 P C 0.447 177.558 177.300 -0.315 0.000 1.195 13 P CA 0.798 63.467 63.100 -0.719 0.000 0.768 13 P CB 0.542 31.888 31.700 -0.590 0.000 0.838 14 G N 1.031 109.671 108.800 -0.268 0.000 2.234 14 G HA2 -0.259 3.727 3.960 0.044 0.000 0.260 14 G HA3 -0.259 3.727 3.960 0.044 0.000 0.260 14 G C 0.255 175.128 174.900 -0.045 0.000 0.987 14 G CA 0.032 45.061 45.100 -0.120 0.000 0.625 14 G HN 0.555 nan 8.290 nan 0.000 0.532 18 R N 4.038 124.448 120.500 -0.150 0.000 2.343 18 R HA 0.851 5.217 4.340 0.044 0.000 0.320 18 R C -1.259 174.971 176.300 -0.118 0.000 0.956 18 R CA -0.798 55.235 56.100 -0.111 0.000 0.836 18 R CB 2.147 32.390 30.300 -0.094 0.000 1.151 18 R HN 0.371 nan 8.270 nan 0.000 0.450 19 V N 3.772 123.661 119.914 -0.041 0.000 2.487 19 V HA 0.460 4.607 4.120 0.044 0.000 0.298 19 V C -0.114 176.041 176.094 0.102 0.000 1.028 19 V CA -0.805 61.509 62.300 0.024 0.000 0.860 19 V CB 1.737 33.618 31.823 0.096 0.000 0.991 19 V HN 0.646 nan 8.190 nan 0.000 0.427 20 R N 2.660 123.190 120.500 0.049 0.000 2.534 20 R HA 0.790 5.156 4.340 0.044 0.000 0.301 20 R C -0.310 175.918 176.300 -0.120 0.000 0.961 20 R CA -0.209 55.915 56.100 0.041 0.000 0.871 20 R CB 2.091 32.385 30.300 -0.009 0.000 1.170 20 R HN 0.941 nan 8.270 nan 0.000 0.446 21 G N 2.019 110.657 108.800 -0.269 0.000 2.660 21 G HA2 0.257 4.243 3.960 0.044 0.000 0.290 21 G HA3 0.257 4.243 3.960 0.044 0.000 0.290 21 G C -1.577 172.924 174.900 -0.665 0.000 1.432 21 G CA -0.669 43.916 45.100 -0.858 0.000 0.807 21 G HN 0.533 nan 8.290 nan 0.000 0.485 22 E N -0.131 119.707 120.200 -0.604 0.000 2.200 22 E HA 0.422 4.798 4.350 0.044 0.000 0.283 22 E C -0.306 176.124 176.600 -0.283 0.000 1.015 22 E CA -0.493 55.722 56.400 -0.309 0.000 0.819 22 E CB 2.282 31.856 29.700 -0.210 0.000 1.081 22 E HN 0.205 nan 8.360 nan 0.000 0.397 23 V N 3.215 123.083 119.914 -0.078 0.000 2.488 23 V HA 0.197 4.343 4.120 0.044 0.000 0.277 23 V C 0.594 176.639 176.094 -0.082 0.000 1.046 23 V CA -0.504 61.780 62.300 -0.027 0.000 0.986 23 V CB 0.826 32.696 31.823 0.078 0.000 0.989 23 V HN 0.805 nan 8.190 nan 0.000 0.475 24 A N 7.569 130.331 122.820 -0.096 0.000 2.507 24 A HA 0.285 4.632 4.320 0.044 0.000 0.235 24 A C -1.082 176.430 177.584 -0.120 0.000 1.070 24 A CA -0.618 51.363 52.037 -0.094 0.000 0.768 24 A CB -0.251 18.707 19.000 -0.071 0.000 1.011 24 A HN 0.730 nan 8.150 nan 0.000 0.502 25 P HA -0.092 nan 4.420 nan 0.000 0.220 25 P C 0.271 177.509 177.300 -0.103 0.000 1.148 25 P CA 1.656 64.707 63.100 -0.082 0.000 0.803 25 P CB 0.089 31.759 31.700 -0.051 0.000 0.782 26 D N -1.719 118.621 120.400 -0.101 0.000 2.670 26 D HA 0.213 4.879 4.640 0.044 0.000 0.255 26 D C 0.029 176.258 176.300 -0.118 0.000 1.286 26 D CA -0.785 53.160 54.000 -0.093 0.000 0.830 26 D CB -0.628 40.142 40.800 -0.051 0.000 1.065 26 D HN -0.076 nan 8.370 nan 0.000 0.486 27 A N 0.749 123.436 122.820 -0.222 0.000 2.567 27 A HA 0.082 4.428 4.320 0.044 0.000 0.240 27 A C 1.089 178.584 177.584 -0.147 0.000 1.053 27 A CA 0.107 51.998 52.037 -0.243 0.000 0.755 27 A CB 0.491 19.167 19.000 -0.540 0.000 0.978 27 A HN 0.228 nan 8.150 nan 0.000 0.507 28 K N 0.462 120.899 120.400 0.061 0.000 2.287 28 K HA 0.153 4.499 4.320 0.044 0.000 0.199 28 K C 0.268 177.079 176.600 0.351 0.000 1.061 28 K CA 1.093 57.480 56.287 0.166 0.000 0.976 28 K CB 0.252 32.801 32.500 0.082 0.000 0.898 28 K HN 0.959 nan 8.250 nan 0.000 0.492 29 S N -0.519 115.400 115.700 0.365 0.000 2.611 29 S HA 0.485 4.981 4.470 0.044 0.000 0.270 29 S C -1.353 173.459 174.600 0.353 0.000 1.131 29 S CA -1.240 57.172 58.200 0.354 0.000 0.826 29 S CB 0.618 63.902 63.200 0.139 0.000 1.095 29 S HN 0.176 nan 8.310 nan 0.000 0.461 30 F N -0.736 119.244 119.950 0.050 0.000 2.692 30 F HA 0.949 5.499 4.527 0.038 0.000 0.320 30 F C -1.886 173.835 175.800 -0.133 0.000 1.123 30 F CA -1.237 56.757 58.000 -0.010 0.000 0.961 30 F CB 1.223 40.237 39.000 0.022 0.000 1.383 30 F HN 0.550 nan 8.300 nan 0.000 0.483 31 V N 2.552 122.470 119.914 0.007 0.000 2.623 31 V HA 0.451 4.597 4.120 0.044 0.000 0.304 31 V C -0.942 175.177 176.094 0.042 0.000 1.054 31 V CA -0.648 61.574 62.300 -0.130 0.000 0.882 31 V CB 1.854 33.676 31.823 -0.001 0.000 1.002 31 V HN 0.768 nan 8.190 nan 0.000 0.424 32 L N 4.896 126.118 121.223 -0.002 0.000 2.305 32 L HA 0.612 4.979 4.340 0.044 0.000 0.284 32 L C -0.543 176.358 176.870 0.052 0.000 1.013 32 L CA -0.445 54.442 54.840 0.079 0.000 0.819 32 L CB 1.775 43.892 42.059 0.097 0.000 1.227 32 L HN 0.574 nan 8.230 nan 0.000 0.417 33 N N 4.959 123.709 118.700 0.083 0.000 2.372 33 N HA 0.664 5.430 4.740 0.044 0.000 0.291 33 N C -1.077 174.487 175.510 0.090 0.000 1.024 33 N CA -0.331 52.809 53.050 0.150 0.000 0.873 33 N CB 2.519 41.165 38.487 0.264 0.000 1.206 33 N HN 0.399 nan 8.380 nan 0.000 0.486 34 L N 0.838 122.128 121.223 0.113 0.000 2.381 34 L HA 0.841 5.207 4.340 0.044 0.000 0.268 34 L C 0.813 177.756 176.870 0.121 0.000 0.997 34 L CA -0.545 54.340 54.840 0.074 0.000 0.818 34 L CB 2.160 44.213 42.059 -0.011 0.000 1.310 34 L HN 0.712 nan 8.230 nan 0.000 0.416 35 G N 1.401 110.291 108.800 0.150 0.000 2.566 35 G HA2 0.026 4.012 3.960 0.044 0.000 0.138 35 G HA3 0.026 4.012 3.960 0.044 0.000 0.138 35 G C -0.329 174.631 174.900 0.099 0.000 1.133 35 G CA 0.012 45.165 45.100 0.087 0.000 1.037 35 G HN 0.489 nan 8.290 nan 0.000 0.491 36 K N 0.080 120.498 120.400 0.030 0.000 2.214 36 K HA 0.286 4.633 4.320 0.044 0.000 0.201 36 K C 0.182 176.713 176.600 -0.116 0.000 1.049 36 K CA 1.747 58.027 56.287 -0.012 0.000 0.978 36 K CB 0.214 32.690 32.500 -0.040 0.000 0.842 36 K HN 0.645 nan 8.250 nan 0.000 0.474 37 D N -2.324 117.869 120.400 -0.345 0.000 2.851 37 D HA -0.046 4.620 4.640 0.044 0.000 0.339 37 D C 0.404 176.140 176.300 -0.941 0.000 1.347 37 D CA -0.171 53.331 54.000 -0.829 0.000 0.888 37 D CB 0.549 41.093 40.800 -0.426 0.000 1.431 37 D HN -0.101 nan 8.370 nan 0.000 0.509 38 S N -0.879 114.292 115.700 -0.881 0.000 2.440 38 S HA -0.163 4.333 4.470 0.044 0.000 0.238 38 S C 0.866 175.317 174.600 -0.249 0.000 1.010 38 S CA 1.036 58.988 58.200 -0.414 0.000 0.972 38 S CB -0.607 62.480 63.200 -0.188 0.000 0.774 38 S HN 0.464 nan 8.310 nan 0.000 0.501 39 N N 1.833 120.377 118.700 -0.260 0.000 2.356 39 N HA 0.148 4.914 4.740 0.044 0.000 0.178 39 N C -0.529 174.859 175.510 -0.204 0.000 1.075 39 N CA 0.223 53.140 53.050 -0.223 0.000 0.889 39 N CB 0.016 38.396 38.487 -0.179 0.000 0.999 39 N HN 0.476 nan 8.380 nan 0.000 0.464 40 N N 1.038 119.632 118.700 -0.177 0.000 2.682 40 N HA 0.286 5.052 4.740 0.044 0.000 0.252 40 N C -1.099 174.379 175.510 -0.054 0.000 1.081 40 N CA -0.107 52.877 53.050 -0.110 0.000 0.844 40 N CB 1.815 40.247 38.487 -0.092 0.000 1.167 40 N HN -0.006 nan 8.380 nan 0.000 0.523 41 L N 1.307 122.521 121.223 -0.015 0.000 2.333 41 L HA 0.389 4.755 4.340 0.044 0.000 0.280 41 L C 1.650 178.587 176.870 0.111 0.000 1.004 41 L CA -0.875 54.009 54.840 0.074 0.000 0.820 41 L CB 1.710 43.842 42.059 0.123 0.000 1.247 41 L HN 0.553 nan 8.230 nan 0.000 0.416 42 C N 1.601 120.963 119.300 0.102 0.000 2.514 42 C HA 0.384 4.870 4.460 0.044 0.000 0.271 42 C C 0.326 175.454 174.990 0.231 0.000 1.399 42 C CA -0.250 58.853 59.018 0.141 0.000 1.765 42 C CB -0.658 27.111 27.740 0.049 0.000 1.893 42 C HN 0.637 nan 8.230 nan 0.000 0.531 43 L N 0.510 121.832 121.223 0.165 0.000 2.562 43 L HA 0.492 4.858 4.340 0.044 0.000 0.266 43 L C -1.209 175.755 176.870 0.156 0.000 0.949 43 L CA -0.431 54.474 54.840 0.109 0.000 0.879 43 L CB 1.217 43.299 42.059 0.039 0.000 1.278 43 L HN 0.410 nan 8.230 nan 0.000 0.404 44 H N 4.681 123.784 119.070 0.053 0.000 2.638 44 H HA 0.474 5.057 4.556 0.045 0.000 0.303 44 H C -1.867 173.467 175.328 0.009 0.000 1.034 44 H CA -0.419 55.694 56.048 0.109 0.000 1.225 44 H CB 0.859 30.790 29.762 0.282 0.000 1.394 44 H HN 0.507 nan 8.280 nan 0.000 0.477 45 F N 5.808 125.495 119.950 -0.438 0.000 2.361 45 F HA 0.327 4.877 4.527 0.039 0.000 0.364 45 F C -0.759 174.685 175.800 -0.593 0.000 1.117 45 F CA -0.565 57.193 58.000 -0.404 0.000 1.071 45 F CB 0.587 39.434 39.000 -0.256 0.000 1.188 45 F HN 0.685 nan 8.300 nan 0.000 0.464 46 N N 8.002 126.129 118.700 -0.956 0.000 2.762 46 N HA 0.334 5.101 4.740 0.044 0.000 0.252 46 N C -3.023 171.986 175.510 -0.834 0.000 1.269 46 N CA -1.823 50.712 53.050 -0.857 0.000 0.799 46 N CB 1.279 39.411 38.487 -0.592 0.000 1.173 46 N HN 0.197 nan 8.380 nan 0.000 0.516 47 P HA 0.125 nan 4.420 nan 0.000 0.271 47 P C -0.962 176.058 177.300 -0.466 0.000 1.233 47 P CA 0.177 62.794 63.100 -0.805 0.000 0.764 47 P CB 0.431 31.368 31.700 -1.272 0.000 0.825 48 R N 3.390 123.748 120.500 -0.237 0.000 2.239 48 R HA 0.331 4.698 4.340 0.044 0.000 0.332 48 R C 0.472 176.633 176.300 -0.232 0.000 0.988 48 R CA -0.380 55.630 56.100 -0.150 0.000 0.859 48 R CB 0.356 30.588 30.300 -0.113 0.000 1.148 48 R HN 0.397 nan 8.270 nan 0.000 0.482 49 F N 0.791 120.763 119.950 0.037 0.000 2.074 49 F HA -0.039 4.514 4.527 0.044 0.000 0.293 49 F C 1.132 176.870 175.800 -0.104 0.000 1.116 49 F CA 0.818 58.801 58.000 -0.027 0.000 1.212 49 F CB 0.165 39.240 39.000 0.126 0.000 0.998 49 F HN 0.363 nan 8.300 nan 0.000 0.471 50 N N 0.007 118.808 118.700 0.167 0.000 2.701 50 N HA 0.526 5.292 4.740 0.044 0.000 0.258 50 N C -1.722 173.807 175.510 0.032 0.000 1.262 50 N CA 0.071 53.152 53.050 0.052 0.000 0.780 50 N CB 1.038 39.554 38.487 0.049 0.000 1.380 50 N HN 0.203 nan 8.380 nan 0.000 0.548 51 A N 1.667 124.489 122.820 0.004 0.000 2.577 51 A HA 0.544 4.890 4.320 0.044 0.000 0.297 51 A C -0.628 176.966 177.584 0.018 0.000 1.060 51 A CA -0.536 51.481 52.037 -0.034 0.000 0.697 51 A CB 0.356 19.370 19.000 0.025 0.000 1.281 51 A HN 0.783 nan 8.150 nan 0.000 0.402 52 H N 0.453 119.500 119.070 -0.038 0.000 2.820 52 H HA -0.188 4.394 4.556 0.043 0.000 0.295 52 H C 1.596 176.891 175.328 -0.056 0.000 1.187 52 H CA 2.342 58.359 56.048 -0.050 0.000 1.144 52 H CB -1.150 28.570 29.762 -0.070 0.000 1.354 52 H HN 2.601 nan 8.280 nan 0.000 0.395 53 G N -1.295 107.511 108.800 0.010 0.000 2.336 53 G HA2 -0.326 3.660 3.960 0.044 0.000 0.233 53 G HA3 -0.326 3.660 3.960 0.044 0.000 0.233 53 G C 0.163 175.046 174.900 -0.028 0.000 1.053 53 G CA 0.154 45.248 45.100 -0.010 0.000 0.625 53 G HN 0.526 nan 8.290 nan 0.000 0.511 54 D N 1.549 121.933 120.400 -0.027 0.000 2.372 54 D HA 0.583 5.250 4.640 0.044 0.000 0.243 54 D C 0.496 176.735 176.300 -0.101 0.000 1.121 54 D CA 1.110 55.066 54.000 -0.072 0.000 0.898 54 D CB 1.401 42.150 40.800 -0.085 0.000 1.202 54 D HN 0.987 nan 8.370 nan 0.000 0.428 55 A N 1.866 124.594 122.820 -0.153 0.000 2.374 55 A HA 0.428 4.774 4.320 0.044 0.000 0.305 55 A C -0.258 177.102 177.584 -0.374 0.000 1.053 55 A CA -0.814 51.103 52.037 -0.201 0.000 0.726 55 A CB 0.653 19.572 19.000 -0.134 0.000 1.229 55 A HN 0.477 nan 8.150 nan 0.000 0.431 56 N N 0.925 119.231 118.700 -0.656 0.000 2.686 56 N HA -0.130 4.637 4.740 0.044 0.000 0.261 56 N C -0.509 174.342 175.510 -1.098 0.000 1.001 56 N CA 1.900 54.069 53.050 -1.469 0.000 0.764 56 N CB -0.898 37.026 38.487 -0.938 0.000 0.898 56 N HN 0.748 nan 8.380 nan 0.000 0.544 57 T N 0.051 114.182 114.554 -0.705 0.000 2.916 57 T HA 0.572 4.949 4.350 0.044 0.000 0.298 57 T C 0.646 175.308 174.700 -0.063 0.000 1.031 57 T CA -0.604 61.359 62.100 -0.229 0.000 0.993 57 T CB 1.859 70.606 68.868 -0.201 0.000 1.045 57 T HN 0.094 nan 8.240 nan 0.000 0.454 58 I N 2.604 123.164 120.570 -0.016 0.000 2.325 58 I HA 0.371 4.567 4.170 0.044 0.000 0.291 58 I C -0.394 175.570 176.117 -0.255 0.000 1.019 58 I CA -0.705 60.477 61.300 -0.197 0.000 1.302 58 I CB 1.066 38.956 38.000 -0.184 0.000 1.401 58 I HN 0.258 nan 8.210 nan 0.000 0.485 59 V N 6.502 126.225 119.914 -0.319 0.000 2.384 59 V HA 0.322 4.469 4.120 0.044 0.000 0.287 59 V C -0.320 175.617 176.094 -0.261 0.000 1.020 59 V CA -0.384 61.766 62.300 -0.250 0.000 0.850 59 V CB 1.488 33.174 31.823 -0.229 0.000 0.987 59 V HN 0.808 nan 8.190 nan 0.000 0.436 60 C N 5.084 124.274 119.300 -0.184 0.000 2.456 60 C HA 0.774 5.260 4.460 0.044 0.000 0.325 60 C C 0.199 175.103 174.990 -0.143 0.000 1.217 60 C CA -0.529 58.340 59.018 -0.248 0.000 1.687 60 C CB 1.394 28.898 27.740 -0.394 0.000 2.270 60 C HN 0.943 nan 8.230 nan 0.000 0.499 61 N N 0.006 118.644 118.700 -0.104 0.000 3.039 61 N HA 0.610 5.376 4.740 0.044 0.000 0.257 61 N C -1.099 174.627 175.510 0.361 0.000 1.497 61 N CA -0.175 53.001 53.050 0.210 0.000 0.861 61 N CB 2.252 40.812 38.487 0.122 0.000 1.479 61 N HN 0.789 nan 8.380 nan 0.000 0.547 62 S N -0.497 115.504 115.700 0.500 0.000 2.709 62 S HA 0.710 5.206 4.470 0.044 0.000 0.302 62 S C -1.000 173.799 174.600 0.332 0.000 1.127 62 S CA -0.748 57.700 58.200 0.414 0.000 0.905 62 S CB 2.524 65.951 63.200 0.378 0.000 1.151 62 S HN 0.545 nan 8.310 nan 0.000 0.510 63 K N 0.297 120.755 120.400 0.097 0.000 2.535 63 K HA 0.424 4.770 4.320 0.044 0.000 0.250 63 K C -2.382 174.161 176.600 -0.096 0.000 0.948 63 K CA -0.316 55.878 56.287 -0.156 0.000 0.796 63 K CB 1.581 33.775 32.500 -0.509 0.000 1.216 63 K HN 0.714 nan 8.250 nan 0.000 0.432 64 D N 2.516 122.862 120.400 -0.090 0.000 2.593 64 D HA 0.314 4.980 4.640 0.044 0.000 0.251 64 D C 0.321 176.570 176.300 -0.085 0.000 1.140 64 D CA 0.361 54.326 54.000 -0.059 0.000 0.855 64 D CB 1.485 42.278 40.800 -0.012 0.000 1.267 64 D HN 0.761 nan 8.370 nan 0.000 0.532 65 G N 2.738 111.485 108.800 -0.089 0.000 2.390 65 G HA2 -0.052 3.934 3.960 0.044 0.000 0.299 65 G HA3 -0.052 3.934 3.960 0.044 0.000 0.299 65 G C 1.111 175.939 174.900 -0.120 0.000 1.002 65 G CA 0.976 46.021 45.100 -0.091 0.000 0.979 65 G HN 1.529 nan 8.290 nan 0.000 0.513 66 G N -2.240 106.452 108.800 -0.181 0.000 2.217 66 G HA2 0.192 4.178 3.960 0.044 0.000 0.246 66 G HA3 0.192 4.178 3.960 0.044 0.000 0.246 66 G C 0.638 175.361 174.900 -0.296 0.000 0.990 66 G CA 1.125 46.084 45.100 -0.235 0.000 0.627 66 G HN 2.296 nan 8.290 nan 0.000 0.522 67 A N -0.040 122.649 122.820 -0.218 0.000 2.276 67 A HA 0.613 4.960 4.320 0.044 0.000 0.316 67 A C 0.108 177.613 177.584 -0.131 0.000 1.229 67 A CA -0.491 51.453 52.037 -0.154 0.000 0.851 67 A CB 0.280 19.252 19.000 -0.047 0.000 1.165 67 A HN 0.564 nan 8.150 nan 0.000 0.513 68 W N 2.228 123.511 121.300 -0.028 0.000 2.257 68 W HA 0.348 5.034 4.660 0.043 0.000 0.337 68 W C 1.162 177.681 176.519 0.001 0.000 1.321 68 W CA 0.719 58.046 57.345 -0.030 0.000 1.267 68 W CB 0.806 30.231 29.460 -0.059 0.000 1.187 68 W HN 0.930 nan 8.180 nan 0.000 0.565 69 G N 1.297 110.303 108.800 0.342 0.000 2.510 69 G HA2 0.308 4.295 3.960 0.044 0.000 0.280 69 G HA3 0.308 4.295 3.960 0.044 0.000 0.280 69 G C -0.581 174.430 174.900 0.184 0.000 1.386 69 G CA -0.811 44.420 45.100 0.219 0.000 1.047 69 G HN 0.306 nan 8.290 nan 0.000 0.527 70 T N 0.832 115.468 114.554 0.136 0.000 2.853 70 T HA 0.184 4.560 4.350 0.044 0.000 0.298 70 T C 0.294 175.074 174.700 0.133 0.000 0.978 70 T CA 0.290 62.450 62.100 0.100 0.000 1.152 70 T CB 0.952 69.860 68.868 0.067 0.000 0.914 70 T HN 0.439 nan 8.240 nan 0.000 0.539 71 E N 2.398 122.642 120.200 0.073 0.000 2.354 71 E HA 0.160 4.536 4.350 0.044 0.000 0.269 71 E C -0.256 176.394 176.600 0.082 0.000 1.036 71 E CA -0.292 56.140 56.400 0.053 0.000 0.876 71 E CB 0.648 30.316 29.700 -0.054 0.000 1.009 71 E HN 0.545 nan 8.360 nan 0.000 0.416 72 Q N 2.536 122.410 119.800 0.123 0.000 2.356 72 Q HA 0.423 4.789 4.340 0.044 0.000 0.270 72 Q C -1.050 174.952 176.000 0.003 0.000 1.058 72 Q CA -0.741 55.127 55.803 0.109 0.000 0.802 72 Q CB 2.296 31.194 28.738 0.267 0.000 1.303 72 Q HN 0.336 nan 8.270 nan 0.000 0.444 73 R N 1.233 121.710 120.500 -0.038 0.000 2.514 73 R HA 0.335 4.701 4.340 0.044 0.000 0.301 73 R C -0.575 175.648 176.300 -0.128 0.000 0.962 73 R CA -0.748 55.292 56.100 -0.099 0.000 0.882 73 R CB 1.346 31.590 30.300 -0.092 0.000 1.143 73 R HN 0.430 nan 8.270 nan 0.000 0.452 74 E N 0.908 120.985 120.200 -0.205 0.000 2.280 74 E HA 0.248 4.625 4.350 0.044 0.000 0.264 74 E C 0.206 176.723 176.600 -0.138 0.000 1.064 74 E CA -0.335 55.923 56.400 -0.237 0.000 0.900 74 E CB 1.406 30.836 29.700 -0.450 0.000 1.123 74 E HN 0.715 nan 8.360 nan 0.000 0.418 75 A N 0.658 123.402 122.820 -0.128 0.000 2.169 75 A HA 0.127 4.473 4.320 0.044 0.000 0.210 75 A C 0.761 178.262 177.584 -0.139 0.000 1.168 75 A CA 0.220 52.186 52.037 -0.118 0.000 0.813 75 A CB 0.120 19.056 19.000 -0.105 0.000 0.861 75 A HN 0.307 nan 8.150 nan 0.000 0.481 76 V N -4.211 115.584 119.914 -0.198 0.000 2.713 76 V HA 0.788 4.934 4.120 0.044 0.000 0.307 76 V C -0.600 175.506 176.094 0.021 0.000 1.052 76 V CA -0.934 61.253 62.300 -0.189 0.000 0.967 76 V CB 1.371 32.900 31.823 -0.491 0.000 1.019 76 V HN 0.277 nan 8.190 nan 0.000 0.459 77 F N 5.729 125.600 119.950 -0.132 0.000 2.931 77 F HA 0.608 5.164 4.527 0.048 0.000 0.375 77 F C -2.124 173.619 175.800 -0.096 0.000 1.243 77 F CA -1.515 56.439 58.000 -0.078 0.000 1.206 77 F CB 2.042 41.001 39.000 -0.068 0.000 1.643 77 F HN 0.538 nan 8.300 nan 0.000 0.593 78 P HA 0.195 nan 4.420 nan 0.000 0.236 78 P C -1.027 175.907 177.300 -0.609 0.000 1.709 78 P CA 0.241 63.090 63.100 -0.418 0.000 0.942 78 P CB -0.442 31.017 31.700 -0.401 0.000 1.615 79 F N 0.907 120.686 119.950 -0.286 0.000 2.508 79 F HA 0.446 5.013 4.527 0.067 0.000 0.325 79 F C 0.657 176.619 175.800 0.271 0.000 1.090 79 F CA -0.679 57.271 58.000 -0.082 0.000 0.945 79 F CB 2.108 40.921 39.000 -0.313 0.000 1.156 79 F HN -0.087 nan 8.300 nan 0.000 0.463 80 Q N 2.115 122.229 119.800 0.524 0.000 2.347 80 Q HA 0.618 4.984 4.340 0.044 0.000 0.271 80 Q C -3.151 173.030 176.000 0.303 0.000 1.064 80 Q CA -2.472 53.597 55.803 0.442 0.000 0.800 80 Q CB 2.369 31.257 28.738 0.250 0.000 1.304 80 Q HN 0.219 nan 8.270 nan 0.000 0.438 81 P HA 0.079 nan 4.420 nan 0.000 0.269 81 P C 0.587 177.870 177.300 -0.028 0.000 1.215 81 P CA 1.108 64.123 63.100 -0.142 0.000 0.780 81 P CB 0.474 32.022 31.700 -0.254 0.000 0.898 82 G N 0.479 109.249 108.800 -0.050 0.000 2.143 82 G HA2 -0.173 3.813 3.960 0.044 0.000 0.248 82 G HA3 -0.173 3.813 3.960 0.044 0.000 0.248 82 G C 0.170 175.074 174.900 0.007 0.000 0.991 82 G CA 0.362 45.448 45.100 -0.023 0.000 0.689 82 G HN 0.882 nan 8.290 nan 0.000 0.522 83 S N -1.892 113.830 115.700 0.038 0.000 2.667 83 S HA 0.815 5.311 4.470 0.044 0.000 0.292 83 S C -0.377 174.261 174.600 0.063 0.000 1.126 83 S CA -0.458 57.776 58.200 0.056 0.000 0.881 83 S CB 2.799 66.054 63.200 0.091 0.000 1.132 83 S HN 0.980 nan 8.310 nan 0.000 0.492 84 V N 1.241 121.187 119.914 0.054 0.000 2.465 84 V HA 0.747 4.893 4.120 0.044 0.000 0.279 84 V C 0.389 176.560 176.094 0.128 0.000 1.045 84 V CA -0.015 62.313 62.300 0.047 0.000 0.938 84 V CB 0.533 32.360 31.823 0.006 0.000 0.986 84 V HN 1.193 nan 8.190 nan 0.000 0.467 85 A N 4.220 127.167 122.820 0.212 0.000 2.414 85 A HA 0.787 5.133 4.320 0.044 0.000 0.306 85 A C -0.674 177.095 177.584 0.308 0.000 1.054 85 A CA -0.652 51.572 52.037 0.311 0.000 0.724 85 A CB 1.583 20.914 19.000 0.553 0.000 1.267 85 A HN 0.780 nan 8.150 nan 0.000 0.418 86 E N 1.101 121.435 120.200 0.224 0.000 2.199 86 E HA 0.623 5.000 4.350 0.044 0.000 0.269 86 E C -1.520 175.175 176.600 0.158 0.000 0.899 86 E CA -0.466 56.035 56.400 0.169 0.000 0.772 86 E CB 2.009 31.756 29.700 0.079 0.000 1.155 86 E HN 0.543 nan 8.360 nan 0.000 0.408 90 T N 4.977 119.543 114.554 0.021 0.000 2.906 90 T HA 0.922 5.298 4.350 0.044 0.000 0.295 90 T C -1.604 173.218 174.700 0.204 0.000 1.075 90 T CA -0.469 61.694 62.100 0.106 0.000 1.005 90 T CB 1.274 70.159 68.868 0.029 0.000 1.136 90 T HN 0.536 nan 8.240 nan 0.000 0.498 91 F N 1.648 121.595 119.950 -0.006 0.000 2.626 91 F HA 0.832 5.383 4.527 0.041 0.000 0.311 91 F C -1.144 174.661 175.800 0.010 0.000 1.088 91 F CA -1.222 56.782 58.000 0.007 0.000 0.949 91 F CB 1.004 40.021 39.000 0.028 0.000 1.322 91 F HN 0.639 nan 8.300 nan 0.000 0.461 92 D N 0.737 121.042 120.400 -0.158 0.000 2.727 92 D HA 0.323 4.990 4.640 0.044 0.000 0.264 92 D C 0.530 176.813 176.300 -0.028 0.000 1.101 92 D CA -0.345 53.492 54.000 -0.271 0.000 1.122 92 D CB 0.582 41.293 40.800 -0.148 0.000 1.390 92 D HN 0.513 nan 8.370 nan 0.000 0.606 93 Q N -0.426 119.355 119.800 -0.031 0.000 2.226 93 Q HA 0.004 4.370 4.340 0.044 0.000 0.204 93 Q C 1.665 177.708 176.000 0.071 0.000 0.975 93 Q CA 2.141 57.975 55.803 0.052 0.000 0.866 93 Q CB -0.712 28.036 28.738 0.016 0.000 0.915 93 Q HN 0.478 nan 8.270 nan 0.000 0.440 94 A N -0.169 122.678 122.820 0.045 0.000 1.924 94 A HA 0.165 4.511 4.320 0.044 0.000 0.211 94 A C 0.640 178.255 177.584 0.052 0.000 1.198 94 A CA 0.362 52.421 52.037 0.037 0.000 0.657 94 A CB 0.267 19.276 19.000 0.014 0.000 0.852 94 A HN 0.300 nan 8.150 nan 0.000 0.454 95 N N -1.069 117.678 118.700 0.077 0.000 2.416 95 N HA 0.539 5.305 4.740 0.044 0.000 0.276 95 N C -1.886 173.723 175.510 0.165 0.000 1.261 95 N CA -0.431 52.677 53.050 0.096 0.000 0.790 95 N CB 1.784 40.308 38.487 0.061 0.000 1.554 95 N HN 0.054 nan 8.380 nan 0.000 0.481 96 L N 0.796 122.135 121.223 0.193 0.000 2.322 96 L HA 0.468 4.835 4.340 0.044 0.000 0.279 96 L C 0.398 177.308 176.870 0.067 0.000 1.036 96 L CA -0.162 54.785 54.840 0.178 0.000 0.807 96 L CB 1.413 43.586 42.059 0.189 0.000 1.226 96 L HN 0.402 nan 8.230 nan 0.000 0.433 97 T N 2.092 116.640 114.554 -0.011 0.000 2.770 97 T HA 0.513 4.889 4.350 0.044 0.000 0.283 97 T C -0.435 174.111 174.700 -0.256 0.000 0.988 97 T CA -0.452 61.569 62.100 -0.131 0.000 0.957 97 T CB 1.276 70.088 68.868 -0.093 0.000 0.930 97 T HN 0.186 nan 8.240 nan 0.000 0.443 98 V N 4.346 123.950 119.914 -0.516 0.000 2.347 98 V HA 0.416 4.562 4.120 0.044 0.000 0.280 98 V C 0.272 176.053 176.094 -0.523 0.000 1.021 98 V CA -0.852 61.064 62.300 -0.641 0.000 0.847 98 V CB 1.203 32.379 31.823 -1.078 0.000 0.990 98 V HN 0.704 nan 8.190 nan 0.000 0.444 99 K N 5.478 125.695 120.400 -0.306 0.000 2.234 99 K HA 0.635 4.981 4.320 0.044 0.000 0.277 99 K C -0.835 175.697 176.600 -0.114 0.000 1.038 99 K CA -0.491 55.681 56.287 -0.191 0.000 0.888 99 K CB 0.811 33.231 32.500 -0.132 0.000 1.091 99 K HN 0.603 nan 8.250 nan 0.000 0.467 100 L N 5.142 126.341 121.223 -0.041 0.000 2.400 100 L HA 0.519 4.885 4.340 0.044 0.000 0.264 100 L C -1.983 174.866 176.870 -0.036 0.000 1.061 100 L CA -2.618 52.222 54.840 0.000 0.000 0.799 100 L CB 0.870 42.975 42.059 0.076 0.000 1.240 100 L HN 0.560 nan 8.230 nan 0.000 0.461 101 P HA 0.028 nan 4.420 nan 0.000 0.271 101 P C -0.648 176.613 177.300 -0.066 0.000 1.233 101 P CA 0.069 63.122 63.100 -0.079 0.000 0.789 101 P CB 0.258 31.885 31.700 -0.121 0.000 0.951 102 D N -0.007 120.375 120.400 -0.029 0.000 3.012 102 D HA -0.193 4.473 4.640 0.044 0.000 0.222 102 D C 1.101 177.421 176.300 0.033 0.000 1.167 102 D CA 1.858 55.854 54.000 -0.006 0.000 0.854 102 D CB -1.664 39.121 40.800 -0.026 0.000 1.107 102 D HN 0.804 nan 8.370 nan 0.000 0.421 103 G N -0.587 108.233 108.800 0.033 0.000 2.225 103 G HA2 -0.405 3.581 3.960 0.044 0.000 0.254 103 G HA3 -0.405 3.581 3.960 0.044 0.000 0.254 103 G C 0.184 175.132 174.900 0.081 0.000 0.988 103 G CA 0.425 45.553 45.100 0.046 0.000 0.625 103 G HN 0.502 nan 8.290 nan 0.000 0.527 104 Y N 2.137 122.433 120.300 -0.007 0.000 2.497 104 Y HA 0.532 5.081 4.550 -0.002 0.000 0.334 104 Y C 0.456 176.388 175.900 0.054 0.000 1.199 104 Y CA 0.291 58.412 58.100 0.035 0.000 1.425 104 Y CB 0.671 39.163 38.460 0.053 0.000 1.291 104 Y HN 0.287 nan 8.280 nan 0.000 0.562 105 E N 6.448 126.178 120.200 -0.783 0.000 2.275 105 E HA 0.417 4.793 4.350 0.044 0.000 0.270 105 E C -1.839 174.396 176.600 -0.608 0.000 0.882 105 E CA -0.758 55.326 56.400 -0.526 0.000 0.758 105 E CB 1.264 30.780 29.700 -0.306 0.000 1.195 105 E HN 0.493 nan 8.360 nan 0.000 0.419 106 F N 0.963 120.704 119.950 -0.348 0.000 2.626 106 F HA 0.637 5.183 4.527 0.032 0.000 0.311 106 F C -1.141 174.655 175.800 -0.007 0.000 1.088 106 F CA -1.082 56.825 58.000 -0.154 0.000 0.949 106 F CB 1.197 40.207 39.000 0.018 0.000 1.322 106 F HN 0.070 nan 8.300 nan 0.000 0.461 107 K N 1.817 122.377 120.400 0.267 0.000 2.123 107 K HA 0.561 4.908 4.320 0.044 0.000 0.259 107 K C -1.981 174.878 176.600 0.431 0.000 0.960 107 K CA -0.763 55.646 56.287 0.202 0.000 0.872 107 K CB 2.248 34.815 32.500 0.112 0.000 1.079 107 K HN 0.678 nan 8.250 nan 0.000 0.440 108 F N 4.285 124.345 119.950 0.184 0.000 2.529 108 F HA 0.354 4.906 4.527 0.040 0.000 0.320 108 F C -2.369 173.513 175.800 0.136 0.000 1.118 108 F CA -2.471 55.656 58.000 0.211 0.000 0.915 108 F CB 1.514 40.678 39.000 0.273 0.000 1.161 108 F HN 0.343 nan 8.300 nan 0.000 0.445 109 P HA 0.008 nan 4.420 nan 0.000 0.268 109 P C -0.975 176.221 177.300 -0.174 0.000 1.204 109 P CA -0.025 62.906 63.100 -0.281 0.000 0.768 109 P CB 0.635 32.136 31.700 -0.332 0.000 0.842 110 N N 3.296 122.004 118.700 0.013 0.000 2.415 110 N HA 0.057 4.824 4.740 0.044 0.000 0.250 110 N C 0.677 176.220 175.510 0.055 0.000 1.127 110 N CA -0.075 53.034 53.050 0.098 0.000 0.945 110 N CB -0.042 38.544 38.487 0.165 0.000 1.196 110 N HN 0.200 nan 8.380 nan 0.000 0.499 111 R N 1.790 122.325 120.500 0.058 0.000 2.317 111 R HA 0.217 4.583 4.340 0.044 0.000 0.208 111 R C -0.194 176.136 176.300 0.049 0.000 0.914 111 R CA -0.006 56.116 56.100 0.037 0.000 1.060 111 R CB 0.301 30.626 30.300 0.042 0.000 1.015 111 R HN 0.348 nan 8.270 nan 0.000 0.498 112 L N -0.396 120.865 121.223 0.063 0.000 2.335 112 L HA 0.267 4.633 4.340 0.044 0.000 0.268 112 L C 0.062 176.965 176.870 0.055 0.000 1.016 112 L CA -0.580 54.290 54.840 0.050 0.000 0.805 112 L CB 0.984 43.070 42.059 0.045 0.000 1.311 112 L HN -0.189 nan 8.230 nan 0.000 0.456 113 N N 1.081 119.808 118.700 0.045 0.000 3.234 113 N HA 0.361 5.127 4.740 0.044 0.000 0.272 113 N C -1.630 173.917 175.510 0.062 0.000 1.254 113 N CA -0.006 53.075 53.050 0.051 0.000 1.087 113 N CB -0.269 38.239 38.487 0.035 0.000 1.356 113 N HN 0.362 nan 8.380 nan 0.000 0.511 114 L N 1.328 122.608 121.223 0.094 0.000 2.287 114 L HA 0.359 4.725 4.340 0.044 0.000 0.287 114 L C 1.393 178.375 176.870 0.187 0.000 1.022 114 L CA -0.529 54.375 54.840 0.107 0.000 0.814 114 L CB 1.884 43.980 42.059 0.062 0.000 1.217 114 L HN 0.343 nan 8.230 nan 0.000 0.420 115 E N 2.384 122.671 120.200 0.145 0.000 2.047 115 E HA -0.019 4.358 4.350 0.044 0.000 0.191 115 E C 0.347 177.112 176.600 0.275 0.000 0.987 115 E CA 0.992 57.487 56.400 0.159 0.000 0.799 115 E CB 0.354 30.109 29.700 0.092 0.000 0.752 115 E HN 0.707 nan 8.360 nan 0.000 0.449 116 A N 0.352 123.312 122.820 0.232 0.000 2.498 116 A HA 0.560 4.907 4.320 0.044 0.000 0.298 116 A C -0.953 176.674 177.584 0.071 0.000 1.075 116 A CA -0.654 51.541 52.037 0.262 0.000 0.714 116 A CB 1.157 20.250 19.000 0.155 0.000 1.299 116 A HN 0.068 nan 8.150 nan 0.000 0.407 117 I N 1.571 122.119 120.570 -0.038 0.000 2.312 117 I HA 0.186 4.382 4.170 0.044 0.000 0.291 117 I C 0.471 176.596 176.117 0.014 0.000 1.031 117 I CA 0.036 61.264 61.300 -0.120 0.000 1.293 117 I CB 1.091 38.918 38.000 -0.289 0.000 1.403 117 I HN 0.840 nan 8.210 nan 0.000 0.484 118 N N 4.196 122.927 118.700 0.052 0.000 2.184 118 N HA 0.088 4.854 4.740 0.044 0.000 0.206 118 N C -0.885 174.719 175.510 0.156 0.000 1.151 118 N CA -0.198 52.903 53.050 0.085 0.000 0.878 118 N CB 0.684 39.214 38.487 0.072 0.000 1.014 118 N HN 0.514 nan 8.380 nan 0.000 0.512 119 Y N 1.113 121.416 120.300 0.006 0.000 2.421 119 Y HA 0.533 5.109 4.550 0.044 0.000 0.339 119 Y C -1.605 174.313 175.900 0.030 0.000 0.996 119 Y CA -1.011 57.101 58.100 0.020 0.000 1.046 119 Y CB 1.159 39.625 38.460 0.010 0.000 1.226 119 Y HN -0.247 nan 8.280 nan 0.000 0.445 120 M N 5.758 125.033 119.600 -0.543 0.000 2.326 120 M HA 0.826 5.332 4.480 0.044 0.000 0.292 120 M C -2.036 173.913 176.300 -0.585 0.000 1.081 120 M CA -0.577 54.471 55.300 -0.420 0.000 0.919 120 M CB 1.808 34.324 32.600 -0.141 0.000 1.634 120 M HN 0.885 nan 8.290 nan 0.000 0.451 121 A N 3.318 125.895 122.820 -0.406 0.000 2.393 121 A HA 0.944 5.290 4.320 0.044 0.000 0.306 121 A C -1.238 176.342 177.584 -0.005 0.000 1.050 121 A CA -0.546 51.372 52.037 -0.198 0.000 0.724 121 A CB 1.531 20.464 19.000 -0.112 0.000 1.248 121 A HN 0.957 nan 8.150 nan 0.000 0.424 122 A N 1.490 124.342 122.820 0.054 0.000 2.320 122 A HA 0.849 5.195 4.320 0.044 0.000 0.334 122 A C -0.747 176.933 177.584 0.159 0.000 1.147 122 A CA -0.320 51.808 52.037 0.152 0.000 0.820 122 A CB 1.196 20.318 19.000 0.203 0.000 1.218 122 A HN 0.879 nan 8.150 nan 0.000 0.482 123 D N -1.387 119.139 120.400 0.211 0.000 2.648 123 D HA 0.562 5.228 4.640 0.044 0.000 0.244 123 D C 0.184 176.626 176.300 0.237 0.000 1.244 123 D CA 1.204 55.318 54.000 0.190 0.000 0.772 123 D CB 1.571 42.472 40.800 0.168 0.000 1.379 123 D HN 1.654 nan 8.370 nan 0.000 0.428 124 G N 1.468 110.385 108.800 0.196 0.000 2.527 124 G HA2 -0.162 3.824 3.960 0.044 0.000 0.227 124 G HA3 -0.162 3.824 3.960 0.044 0.000 0.227 124 G C -0.681 174.347 174.900 0.213 0.000 1.291 124 G CA -0.019 45.206 45.100 0.210 0.000 0.904 124 G HN 0.561 nan 8.290 nan 0.000 0.577 125 D N 0.758 121.308 120.400 0.249 0.000 3.134 125 D HA 0.439 5.105 4.640 0.044 0.000 0.248 125 D C -0.544 175.833 176.300 0.128 0.000 1.273 125 D CA 0.520 54.610 54.000 0.150 0.000 0.904 125 D CB 0.002 40.859 40.800 0.096 0.000 1.089 125 D HN 0.250 nan 8.370 nan 0.000 0.478 126 F N 1.398 121.280 119.950 -0.114 0.000 2.557 126 F HA 0.320 4.872 4.527 0.042 0.000 0.316 126 F C -0.698 175.003 175.800 -0.164 0.000 1.141 126 F CA -1.251 56.555 58.000 -0.325 0.000 0.922 126 F CB 1.759 40.380 39.000 -0.631 0.000 1.194 126 F HN -0.349 nan 8.300 nan 0.000 0.443 127 K N 7.192 127.271 120.400 -0.535 0.000 2.367 127 K HA 0.492 4.838 4.320 0.044 0.000 0.263 127 K C -1.174 175.090 176.600 -0.560 0.000 1.000 127 K CA -0.462 55.593 56.287 -0.387 0.000 0.891 127 K CB 0.395 32.746 32.500 -0.248 0.000 1.117 127 K HN 0.488 nan 8.250 nan 0.000 0.443 128 I N 4.943 125.283 120.570 -0.383 0.000 2.598 128 I HA 0.073 4.269 4.170 0.044 0.000 0.284 128 I C 0.621 176.603 176.117 -0.226 0.000 1.140 128 I CA 0.002 61.114 61.300 -0.312 0.000 1.420 128 I CB 0.114 38.041 38.000 -0.122 0.000 1.387 128 I HN 0.560 nan 8.210 nan 0.000 0.553 132 A N 3.946 126.474 122.820 -0.487 0.000 2.498 132 A HA 1.010 5.356 4.320 0.044 0.000 0.298 132 A C -1.560 175.611 177.584 -0.688 0.000 1.075 132 A CA -0.510 51.233 52.037 -0.491 0.000 0.714 132 A CB 1.634 20.526 19.000 -0.179 0.000 1.299 132 A HN 0.804 nan 8.150 nan 0.000 0.407 133 F N 2.214 122.169 119.950 0.010 0.000 2.359 133 F HA 0.449 5.003 4.527 0.046 0.000 0.369 133 F C 0.016 175.822 175.800 0.011 0.000 1.084 133 F CA -0.262 57.746 58.000 0.014 0.000 1.096 133 F CB 0.525 39.536 39.000 0.018 0.000 1.335 133 F HN 0.662 nan 8.300 nan 0.000 0.457 134 D N 0.000 120.462 120.400 0.103 0.000 6.856 134 D HA 0.000 4.666 4.640 0.044 0.000 0.175 134 D CA 0.000 54.037 54.000 0.061 0.000 0.868 134 D CB 0.000 40.844 40.800 0.074 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683