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 3bfw_1_C DATA FIRST_RESID 13 DATA SEQUENCE AKPcTVSTTN ATVDLGDLYS FSLMSAGAAS AWHDVALELT NcPVGTSRVT DATA SEQUENCE ASFSGAADST GYYKNQGTAQ NIQLELQDDS GNTLNTGATK TVQVDDSSQS DATA SEQUENCE AHFPLQVRAL TVNGGATQGT IQAVISITYT YS 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.605 177.584 0.035 0.000 1.274 13 A CA 0.000 52.078 52.037 0.068 0.000 0.836 13 A CB 0.000 19.020 19.000 0.033 0.000 0.831 14 K N 2.284 122.665 120.400 -0.031 0.000 2.249 14 K HA 0.433 4.559 4.320 -0.323 0.000 0.280 14 K C -2.682 173.714 176.600 -0.340 0.000 1.033 14 K CA -1.976 54.236 56.287 -0.125 0.000 0.946 14 K CB 0.933 33.373 32.500 -0.099 0.000 1.005 14 K HN 0.405 nan 8.250 nan 0.000 0.469 15 P HA 0.140 nan 4.420 nan 0.000 0.274 15 P C -0.105 176.727 177.300 -0.780 0.000 1.237 15 P CA -0.410 61.853 63.100 -1.395 0.000 0.793 15 P CB 0.675 31.841 31.700 -0.889 0.000 0.977 16 c N 0.408 118.568 118.600 -0.733 0.000 2.551 16 c HA 0.540 4.915 4.570 -0.323 0.000 0.377 16 c C 1.017 175.022 174.090 -0.141 0.000 1.622 16 c CA -0.123 56.073 56.329 -0.222 0.000 1.980 16 c CB 0.296 42.793 42.510 -0.022 0.000 1.946 16 c HN 0.635 nan 8.230 nan 0.000 0.525 17 T N -0.875 113.642 114.554 -0.062 0.000 2.795 17 T HA 0.546 4.702 4.350 -0.323 0.000 0.282 17 T C -0.697 174.002 174.700 -0.001 0.000 0.980 17 T CA -0.471 61.614 62.100 -0.027 0.000 1.012 17 T CB 0.670 69.526 68.868 -0.020 0.000 0.936 17 T HN 0.401 nan 8.240 nan 0.000 0.457 18 V N 3.631 123.562 119.914 0.028 0.000 2.455 18 V HA 0.232 4.158 4.120 -0.323 0.000 0.273 18 V C 1.391 177.515 176.094 0.050 0.000 1.045 18 V CA -0.069 62.260 62.300 0.048 0.000 0.976 18 V CB 0.828 32.728 31.823 0.128 0.000 0.993 18 V HN 1.156 nan 8.190 nan 0.000 0.475 19 S N 3.235 118.963 115.700 0.048 0.000 2.427 19 S HA -0.004 4.272 4.470 -0.323 0.000 0.224 19 S C 1.089 175.727 174.600 0.063 0.000 1.047 19 S CA 0.461 58.689 58.200 0.047 0.000 0.953 19 S CB 0.234 63.458 63.200 0.040 0.000 0.824 19 S HN 0.794 nan 8.310 nan 0.000 0.502 20 T N 2.564 117.170 114.554 0.086 0.000 2.863 20 T HA 0.252 4.408 4.350 -0.323 0.000 0.299 20 T C 1.190 175.952 174.700 0.105 0.000 0.973 20 T CA 0.217 62.375 62.100 0.097 0.000 0.994 20 T CB 0.996 69.940 68.868 0.126 0.000 0.961 20 T HN 0.604 nan 8.240 nan 0.000 0.552 21 T N 0.124 114.724 114.554 0.076 0.000 2.939 21 T HA 0.080 4.236 4.350 -0.323 0.000 0.254 21 T C 0.783 175.513 174.700 0.050 0.000 1.041 21 T CA 0.211 62.352 62.100 0.067 0.000 1.142 21 T CB 0.066 68.964 68.868 0.049 0.000 0.874 21 T HN 0.540 nan 8.240 nan 0.000 0.452 22 N N 0.742 119.467 118.700 0.042 0.000 2.710 22 N HA 0.508 5.054 4.740 -0.323 0.000 0.244 22 N C -1.226 174.301 175.510 0.029 0.000 1.321 22 N CA -0.441 52.625 53.050 0.028 0.000 0.758 22 N CB 0.942 39.439 38.487 0.016 0.000 1.284 22 N HN 0.474 nan 8.380 nan 0.000 0.530 23 A N 1.873 124.716 122.820 0.039 0.000 2.404 23 A HA 0.366 4.491 4.320 -0.323 0.000 0.273 23 A C 0.177 177.775 177.584 0.023 0.000 1.144 23 A CA 0.308 52.370 52.037 0.041 0.000 0.806 23 A CB 0.412 19.450 19.000 0.065 0.000 1.080 23 A HN 0.432 nan 8.150 nan 0.000 0.509 24 T N 2.378 116.941 114.554 0.016 0.000 2.829 24 T HA 0.494 4.650 4.350 -0.323 0.000 0.282 24 T C -0.294 174.403 174.700 -0.005 0.000 0.990 24 T CA -0.263 61.836 62.100 -0.002 0.000 1.028 24 T CB 1.196 70.058 68.868 -0.009 0.000 0.951 24 T HN 0.394 nan 8.240 nan 0.000 0.460 25 V N 3.755 123.653 119.914 -0.026 0.000 2.384 25 V HA 0.328 4.254 4.120 -0.323 0.000 0.287 25 V C -0.228 175.794 176.094 -0.119 0.000 1.020 25 V CA -0.891 61.380 62.300 -0.048 0.000 0.850 25 V CB 1.675 33.480 31.823 -0.030 0.000 0.987 25 V HN 0.843 nan 8.190 nan 0.000 0.436 26 D N 4.672 124.981 120.400 -0.151 0.000 2.359 26 D HA 0.328 4.774 4.640 -0.323 0.000 0.230 26 D C 0.754 176.815 176.300 -0.399 0.000 1.118 26 D CA -0.223 53.663 54.000 -0.190 0.000 0.844 26 D CB 2.190 42.930 40.800 -0.101 0.000 1.059 26 D HN 0.412 nan 8.370 nan 0.000 0.493 27 L N 2.092 123.082 121.223 -0.387 0.000 2.599 27 L HA 0.128 4.274 4.340 -0.323 0.000 0.230 27 L C 1.579 178.326 176.870 -0.205 0.000 1.141 27 L CA 0.103 54.661 54.840 -0.469 0.000 0.877 27 L CB -0.490 41.410 42.059 -0.265 0.000 1.009 27 L HN 0.575 nan 8.230 nan 0.000 0.447 28 G N 0.667 109.379 108.800 -0.148 0.000 2.601 28 G HA2 -0.246 3.520 3.960 -0.323 0.000 0.252 28 G HA3 -0.246 3.520 3.960 -0.323 0.000 0.252 28 G C -0.650 174.192 174.900 -0.096 0.000 1.294 28 G CA -0.357 44.700 45.100 -0.071 0.000 0.912 28 G HN 0.258 nan 8.290 nan 0.000 0.574 29 D N 1.065 121.411 120.400 -0.090 0.000 2.274 29 D HA 0.528 4.974 4.640 -0.323 0.000 0.239 29 D C 0.472 176.610 176.300 -0.270 0.000 1.104 29 D CA 0.015 53.892 54.000 -0.206 0.000 0.840 29 D CB 1.184 41.847 40.800 -0.228 0.000 1.100 29 D HN 0.462 nan 8.370 nan 0.000 0.477 30 L N 2.122 123.146 121.223 -0.331 0.000 2.325 30 L HA 0.409 4.555 4.340 -0.323 0.000 0.278 30 L C -0.496 176.065 176.870 -0.514 0.000 1.023 30 L CA -1.032 53.636 54.840 -0.287 0.000 0.811 30 L CB 0.843 42.788 42.059 -0.189 0.000 1.249 30 L HN 0.246 nan 8.230 nan 0.000 0.431 31 Y N -0.254 119.841 120.300 -0.341 0.000 2.342 31 Y HA 0.098 4.390 4.550 -0.431 0.000 0.334 31 Y C 1.486 177.057 175.900 -0.548 0.000 1.067 31 Y CA -0.278 57.515 58.100 -0.511 0.000 1.128 31 Y CB 2.022 39.926 38.460 -0.928 0.000 1.200 31 Y HN 0.731 nan 8.280 nan 0.000 0.464 32 S N 2.378 117.953 115.700 -0.208 0.000 2.387 32 S HA -0.302 3.974 4.470 -0.323 0.000 0.230 32 S C 1.728 176.283 174.600 -0.076 0.000 1.035 32 S CA 1.853 59.988 58.200 -0.108 0.000 1.014 32 S CB -1.043 62.156 63.200 -0.002 0.000 0.836 32 S HN 0.758 nan 8.310 nan 0.000 0.466 33 F N 3.086 123.082 119.950 0.077 0.000 2.365 33 F HA 0.135 4.712 4.527 0.084 0.000 0.300 33 F C 2.224 178.045 175.800 0.034 0.000 1.090 33 F CA 0.647 58.673 58.000 0.044 0.000 1.408 33 F CB -0.977 38.042 39.000 0.032 0.000 1.060 33 F HN 0.353 nan 8.300 nan 0.000 0.534 34 S N -0.037 115.485 115.700 -0.296 0.000 2.593 34 S HA 0.252 4.528 4.470 -0.323 0.000 0.217 34 S C 0.689 175.241 174.600 -0.079 0.000 0.966 34 S CA -0.117 58.019 58.200 -0.106 0.000 0.914 34 S CB -0.612 62.460 63.200 -0.214 0.000 0.776 34 S HN 0.508 nan 8.310 nan 0.000 0.523 35 L N 0.435 121.607 121.223 -0.084 0.000 3.313 35 L HA 0.483 4.628 4.340 -0.323 0.000 0.320 35 L C 0.993 177.843 176.870 -0.033 0.000 1.304 35 L CA -0.116 54.682 54.840 -0.069 0.000 0.920 35 L CB 0.598 42.597 42.059 -0.100 0.000 1.357 35 L HN 0.215 nan 8.230 nan 0.000 0.602 36 M N -0.584 119.019 119.600 0.004 0.000 2.276 36 M HA 0.213 4.499 4.480 -0.323 0.000 0.262 36 M C 1.052 177.359 176.300 0.011 0.000 1.098 36 M CA 1.261 56.573 55.300 0.021 0.000 1.167 36 M CB 0.471 33.106 32.600 0.057 0.000 1.337 36 M HN 0.084 nan 8.290 nan 0.000 0.446 37 S N 1.573 117.281 115.700 0.014 0.000 2.564 37 S HA 0.508 4.784 4.470 -0.323 0.000 0.278 37 S C -0.030 174.567 174.600 -0.006 0.000 1.333 37 S CA -0.357 57.847 58.200 0.008 0.000 1.048 37 S CB 0.529 63.737 63.200 0.013 0.000 0.900 37 S HN 0.522 nan 8.310 nan 0.000 0.505 38 A N 2.104 124.921 122.820 -0.004 0.000 2.546 38 A HA 0.491 4.617 4.320 -0.323 0.000 0.243 38 A C 1.500 179.075 177.584 -0.015 0.000 1.063 38 A CA 0.309 52.340 52.037 -0.010 0.000 0.757 38 A CB -0.948 18.051 19.000 -0.001 0.000 0.991 38 A HN 1.720 nan 8.150 nan 0.000 0.503 39 G N 0.855 109.635 108.800 -0.033 0.000 2.213 39 G HA2 0.172 3.938 3.960 -0.323 0.000 0.226 39 G HA3 0.172 3.938 3.960 -0.323 0.000 0.226 39 G C 0.623 175.487 174.900 -0.061 0.000 0.992 39 G CA 0.292 45.368 45.100 -0.041 0.000 0.632 39 G HN 2.203 nan 8.290 nan 0.000 0.511 40 A N 0.135 122.921 122.820 -0.057 0.000 2.498 40 A HA 0.847 4.973 4.320 -0.323 0.000 0.239 40 A C 0.699 178.216 177.584 -0.112 0.000 1.068 40 A CA 1.526 53.524 52.037 -0.066 0.000 0.766 40 A CB 0.534 19.505 19.000 -0.049 0.000 1.003 40 A HN 2.261 nan 8.150 nan 0.000 0.497 41 A N 1.417 124.159 122.820 -0.131 0.000 2.606 41 A HA 0.753 4.879 4.320 -0.323 0.000 0.293 41 A C 0.151 177.622 177.584 -0.188 0.000 1.082 41 A CA 0.068 51.988 52.037 -0.196 0.000 0.685 41 A CB 0.553 19.388 19.000 -0.276 0.000 1.284 41 A HN 2.104 nan 8.150 nan 0.000 0.408 42 S N 0.633 116.204 115.700 -0.214 0.000 2.655 42 S HA 0.728 5.004 4.470 -0.323 0.000 0.265 42 S C 0.661 175.130 174.600 -0.220 0.000 1.240 42 S CA 0.098 58.205 58.200 -0.155 0.000 0.986 42 S CB 0.920 64.061 63.200 -0.098 0.000 0.985 42 S HN 2.208 nan 8.310 nan 0.000 0.562 43 A N -0.027 122.715 122.820 -0.130 0.000 2.346 43 A HA 0.416 4.542 4.320 -0.323 0.000 0.252 43 A C -0.411 177.047 177.584 -0.210 0.000 1.089 43 A CA -0.682 51.256 52.037 -0.165 0.000 0.797 43 A CB -0.364 18.557 19.000 -0.132 0.000 1.047 43 A HN 0.809 nan 8.150 nan 0.000 0.494 44 W N 0.293 121.523 121.300 -0.118 0.000 2.218 44 W HA 0.371 4.851 4.660 -0.300 0.000 0.326 44 W C 0.374 176.761 176.519 -0.220 0.000 1.276 44 W CA 0.490 57.788 57.345 -0.078 0.000 1.210 44 W CB 0.586 30.020 29.460 -0.043 0.000 1.143 44 W HN 0.521 nan 8.180 nan 0.000 0.563 45 H N 2.678 121.920 119.070 0.285 0.000 2.589 45 H HA 0.132 4.488 4.556 -0.333 0.000 0.335 45 H C -0.608 174.818 175.328 0.164 0.000 1.019 45 H CA -0.769 55.378 56.048 0.165 0.000 1.213 45 H CB 1.253 31.070 29.762 0.093 0.000 1.472 45 H HN 0.257 nan 8.280 nan 0.000 0.508 46 D N 2.326 122.844 120.400 0.197 0.000 2.382 46 D HA 0.168 4.614 4.640 -0.323 0.000 0.245 46 D C -0.062 176.324 176.300 0.144 0.000 1.120 46 D CA 0.088 54.175 54.000 0.144 0.000 0.890 46 D CB 2.305 43.163 40.800 0.096 0.000 1.201 46 D HN 0.146 nan 8.370 nan 0.000 0.433 47 V N 0.459 120.451 119.914 0.131 0.000 2.817 47 V HA 0.618 4.544 4.120 -0.323 0.000 0.303 47 V C -1.561 174.618 176.094 0.143 0.000 1.151 47 V CA -0.517 61.858 62.300 0.125 0.000 0.929 47 V CB 1.741 33.632 31.823 0.114 0.000 1.030 47 V HN 0.664 nan 8.190 nan 0.000 0.427 48 A N 6.985 129.895 122.820 0.149 0.000 2.342 48 A HA 0.897 5.023 4.320 -0.323 0.000 0.323 48 A C -1.112 176.600 177.584 0.214 0.000 1.125 48 A CA -0.686 51.469 52.037 0.197 0.000 0.785 48 A CB 1.422 20.538 19.000 0.193 0.000 1.221 48 A HN 0.925 nan 8.150 nan 0.000 0.463 49 L N 2.443 123.844 121.223 0.296 0.000 2.265 49 L HA 0.401 4.547 4.340 -0.323 0.000 0.289 49 L C -0.280 176.791 176.870 0.335 0.000 1.033 49 L CA -0.098 54.930 54.840 0.313 0.000 0.814 49 L CB 1.149 43.427 42.059 0.365 0.000 1.203 49 L HN 0.772 nan 8.230 nan 0.000 0.423 50 E N 4.343 124.673 120.200 0.215 0.000 2.199 50 E HA 0.655 4.811 4.350 -0.323 0.000 0.269 50 E C -1.309 175.344 176.600 0.087 0.000 0.899 50 E CA -0.823 55.674 56.400 0.161 0.000 0.772 50 E CB 2.619 32.385 29.700 0.110 0.000 1.155 50 E HN 0.276 nan 8.360 nan 0.000 0.408 51 L N 1.289 122.545 121.223 0.054 0.000 2.341 51 L HA 0.640 4.786 4.340 -0.323 0.000 0.267 51 L C 0.084 176.962 176.870 0.014 0.000 1.009 51 L CA -0.433 54.410 54.840 0.004 0.000 0.819 51 L CB 2.104 44.138 42.059 -0.042 0.000 1.323 51 L HN 0.529 nan 8.230 nan 0.000 0.425 52 T N -0.694 113.862 114.554 0.003 0.000 2.804 52 T HA 0.412 4.568 4.350 -0.323 0.000 0.290 52 T C -0.471 174.221 174.700 -0.013 0.000 1.099 52 T CA -0.464 61.635 62.100 -0.001 0.000 1.011 52 T CB 0.818 69.686 68.868 -0.001 0.000 1.291 52 T HN 0.715 nan 8.240 nan 0.000 0.523 53 N N -0.205 118.486 118.700 -0.015 0.000 2.721 53 N HA -0.159 4.386 4.740 -0.323 0.000 0.249 53 N C -0.584 174.904 175.510 -0.037 0.000 1.072 53 N CA 0.252 53.288 53.050 -0.025 0.000 0.710 53 N CB -1.755 36.715 38.487 -0.028 0.000 0.993 53 N HN 0.490 nan 8.380 nan 0.000 0.547 54 c N 1.098 119.683 118.600 -0.025 0.000 2.627 54 c HA 0.208 4.584 4.570 -0.323 0.000 0.404 54 c C -1.380 172.693 174.090 -0.028 0.000 1.340 54 c CA -1.101 55.212 56.329 -0.026 0.000 1.758 54 c CB -0.158 42.358 42.510 0.010 0.000 2.501 54 c HN 0.242 nan 8.230 nan 0.000 0.588 55 P HA -0.014 nan 4.420 nan 0.000 0.266 55 P C 0.896 178.188 177.300 -0.014 0.000 1.195 55 P CA 0.326 63.405 63.100 -0.035 0.000 0.768 55 P CB 0.501 32.171 31.700 -0.051 0.000 0.838 56 V N 3.797 123.704 119.914 -0.011 0.000 2.568 56 V HA -0.181 3.745 4.120 -0.323 0.000 0.253 56 V C 1.938 178.033 176.094 0.002 0.000 1.072 56 V CA 2.800 65.098 62.300 -0.004 0.000 1.084 56 V CB -1.307 30.513 31.823 -0.005 0.000 0.676 56 V HN 0.800 nan 8.190 nan 0.000 0.469 57 G N -0.948 107.853 108.800 0.000 0.000 2.650 57 G HA2 -0.052 3.714 3.960 -0.323 0.000 0.214 57 G HA3 -0.052 3.714 3.960 -0.323 0.000 0.214 57 G C 0.801 175.713 174.900 0.019 0.000 1.136 57 G CA 0.793 45.897 45.100 0.007 0.000 0.789 57 G HN 0.534 nan 8.290 nan 0.000 0.536 58 T N 0.894 115.462 114.554 0.023 0.000 2.727 58 T HA 0.371 4.527 4.350 -0.323 0.000 0.298 58 T C 1.353 176.088 174.700 0.058 0.000 0.942 58 T CA 0.172 62.307 62.100 0.058 0.000 0.997 58 T CB 1.485 70.394 68.868 0.068 0.000 0.917 58 T HN 0.221 nan 8.240 nan 0.000 0.487 59 S N 3.487 119.220 115.700 0.055 0.000 2.502 59 S HA 0.269 4.545 4.470 -0.323 0.000 0.215 59 S C 0.689 175.309 174.600 0.033 0.000 1.009 59 S CA -0.475 57.747 58.200 0.035 0.000 0.908 59 S CB 0.472 63.686 63.200 0.023 0.000 0.801 59 S HN 0.532 nan 8.310 nan 0.000 0.505 60 R N 0.209 120.742 120.500 0.054 0.000 2.744 60 R HA 0.745 4.890 4.340 -0.323 0.000 0.279 60 R C -1.936 174.389 176.300 0.041 0.000 0.977 60 R CA -0.698 55.421 56.100 0.032 0.000 0.906 60 R CB 2.478 32.792 30.300 0.023 0.000 1.197 60 R HN 0.074 nan 8.270 nan 0.000 0.463 61 V N 1.592 121.505 119.914 -0.001 0.000 2.483 61 V HA 0.362 4.288 4.120 -0.323 0.000 0.297 61 V C -0.502 175.647 176.094 0.092 0.000 1.027 61 V CA -0.667 61.597 62.300 -0.059 0.000 0.855 61 V CB 2.106 33.923 31.823 -0.010 0.000 0.995 61 V HN 0.767 nan 8.190 nan 0.000 0.424 62 T N 4.477 119.023 114.554 -0.014 0.000 2.758 62 T HA 0.686 4.842 4.350 -0.323 0.000 0.285 62 T C 0.076 174.752 174.700 -0.039 0.000 0.981 62 T CA -0.228 61.899 62.100 0.045 0.000 0.965 62 T CB 1.455 70.313 68.868 -0.016 0.000 0.927 62 T HN 0.888 nan 8.240 nan 0.000 0.448 63 A N 2.926 125.669 122.820 -0.129 0.000 2.292 63 A HA 0.705 4.830 4.320 -0.323 0.000 0.319 63 A C 0.159 177.336 177.584 -0.679 0.000 1.206 63 A CA -0.657 51.021 52.037 -0.599 0.000 0.835 63 A CB 0.676 18.970 19.000 -1.177 0.000 1.164 63 A HN 0.670 nan 8.150 nan 0.000 0.505 64 S N 1.603 116.880 115.700 -0.704 0.000 2.433 64 S HA 0.619 4.894 4.470 -0.323 0.000 0.310 64 S C -0.854 173.387 174.600 -0.598 0.000 1.097 64 S CA -0.161 57.758 58.200 -0.468 0.000 1.103 64 S CB 0.162 63.209 63.200 -0.255 0.000 0.992 64 S HN 0.466 nan 8.310 nan 0.000 0.469 65 F N 1.821 121.711 119.950 -0.100 0.000 2.404 65 F HA 0.623 4.957 4.527 -0.321 0.000 0.339 65 F C 0.912 176.722 175.800 0.018 0.000 1.105 65 F CA -0.407 57.564 58.000 -0.048 0.000 1.087 65 F CB 1.446 40.463 39.000 0.028 0.000 1.143 65 F HN 0.423 nan 8.300 nan 0.000 0.491 66 S N 1.346 117.156 115.700 0.184 0.000 2.548 66 S HA 0.893 5.169 4.470 -0.323 0.000 0.276 66 S C -0.613 174.111 174.600 0.206 0.000 1.129 66 S CA -0.297 57.997 58.200 0.158 0.000 0.931 66 S CB 1.526 64.753 63.200 0.045 0.000 1.068 66 S HN 1.122 nan 8.310 nan 0.000 0.480 67 G N 1.312 110.277 108.800 0.276 0.000 2.547 67 G HA2 0.617 4.383 3.960 -0.323 0.000 0.291 67 G HA3 0.617 4.383 3.960 -0.323 0.000 0.291 67 G C -0.991 174.056 174.900 0.246 0.000 1.471 67 G CA -0.111 45.163 45.100 0.290 0.000 0.798 67 G HN 1.108 nan 8.290 nan 0.000 0.504 68 A N -0.367 122.566 122.820 0.189 0.000 2.492 68 A HA 0.714 4.840 4.320 -0.323 0.000 0.254 68 A C 0.755 178.415 177.584 0.127 0.000 1.091 68 A CA 0.789 52.897 52.037 0.118 0.000 0.768 68 A CB 0.067 19.116 19.000 0.083 0.000 1.028 68 A HN 2.190 nan 8.150 nan 0.000 0.498 69 A N 3.296 126.137 122.820 0.035 0.000 2.337 69 A HA 0.681 4.807 4.320 -0.323 0.000 0.329 69 A C -0.124 177.456 177.584 -0.006 0.000 1.146 69 A CA -0.489 51.533 52.037 -0.025 0.000 0.800 69 A CB 0.685 19.609 19.000 -0.126 0.000 1.220 69 A HN 0.924 nan 8.150 nan 0.000 0.472 70 D N 0.263 120.667 120.400 0.006 0.000 2.511 70 D HA 0.307 4.753 4.640 -0.323 0.000 0.276 70 D C 1.248 177.545 176.300 -0.005 0.000 1.220 70 D CA 0.217 54.224 54.000 0.012 0.000 1.077 70 D CB 0.029 40.849 40.800 0.032 0.000 1.126 70 D HN 0.378 nan 8.370 nan 0.000 0.583 71 S N -2.042 113.659 115.700 0.002 0.000 2.500 71 S HA -0.172 4.104 4.470 -0.323 0.000 0.239 71 S C 1.670 176.266 174.600 -0.007 0.000 0.989 71 S CA 1.170 59.366 58.200 -0.007 0.000 0.951 71 S CB -1.330 61.870 63.200 -0.000 0.000 0.759 71 S HN 0.715 nan 8.310 nan 0.000 0.523 72 T N -3.047 111.518 114.554 0.018 0.000 3.100 72 T HA 0.477 4.633 4.350 -0.323 0.000 0.253 72 T C 1.710 176.376 174.700 -0.057 0.000 1.118 72 T CA 0.892 63.019 62.100 0.046 0.000 1.058 72 T CB -0.313 68.657 68.868 0.170 0.000 0.953 72 T HN 1.028 nan 8.240 nan 0.000 0.515 73 G N 0.186 108.920 108.800 -0.111 0.000 2.284 73 G HA2 -0.240 3.526 3.960 -0.323 0.000 0.230 73 G HA3 -0.240 3.526 3.960 -0.323 0.000 0.230 73 G C -0.000 174.692 174.900 -0.347 0.000 1.021 73 G CA 0.014 44.962 45.100 -0.254 0.000 0.619 73 G HN 0.587 nan 8.290 nan 0.000 0.510 74 Y N 0.095 120.318 120.300 -0.128 0.000 2.260 74 Y HA 0.568 4.930 4.550 -0.312 0.000 0.339 74 Y C 1.045 176.838 175.900 -0.179 0.000 1.317 74 Y CA -0.518 57.486 58.100 -0.161 0.000 1.514 74 Y CB 0.118 38.550 38.460 -0.046 0.000 1.382 74 Y HN 0.171 nan 8.280 nan 0.000 0.581 75 Y N 1.152 121.562 120.300 0.184 0.000 2.544 75 Y HA 0.054 4.408 4.550 -0.326 0.000 0.330 75 Y C 0.653 176.593 175.900 0.066 0.000 1.136 75 Y CA -0.332 57.822 58.100 0.089 0.000 1.417 75 Y CB 0.138 38.639 38.460 0.068 0.000 1.229 75 Y HN 0.297 nan 8.280 nan 0.000 0.532 76 K N 3.002 123.511 120.400 0.182 0.000 2.382 76 K HA 0.013 4.138 4.320 -0.323 0.000 0.275 76 K C -0.178 176.474 176.600 0.087 0.000 1.009 76 K CA -0.496 55.855 56.287 0.105 0.000 0.970 76 K CB 0.399 32.941 32.500 0.071 0.000 0.934 76 K HN 0.694 nan 8.250 nan 0.000 0.479 77 N N 3.128 121.857 118.700 0.048 0.000 2.408 77 N HA -0.007 4.539 4.740 -0.323 0.000 0.257 77 N C -0.093 175.425 175.510 0.013 0.000 1.064 77 N CA -0.009 53.053 53.050 0.021 0.000 0.952 77 N CB 1.057 39.543 38.487 -0.002 0.000 1.093 77 N HN 0.473 nan 8.380 nan 0.000 0.490 78 Q N 1.809 121.614 119.800 0.009 0.000 2.320 78 Q HA 0.203 4.349 4.340 -0.323 0.000 0.201 78 Q C 0.710 176.705 176.000 -0.007 0.000 0.910 78 Q CA -0.116 55.690 55.803 0.004 0.000 0.946 78 Q CB 0.319 29.060 28.738 0.005 0.000 1.062 78 Q HN 0.697 nan 8.270 nan 0.000 0.503 79 G N 0.443 109.235 108.800 -0.015 0.000 2.531 79 G HA2 0.216 3.982 3.960 -0.323 0.000 0.281 79 G HA3 0.216 3.982 3.960 -0.323 0.000 0.281 79 G C 0.905 175.793 174.900 -0.021 0.000 1.382 79 G CA 0.261 45.347 45.100 -0.023 0.000 1.045 79 G HN 0.209 nan 8.290 nan 0.000 0.533 80 T N -2.447 112.092 114.554 -0.026 0.000 3.054 80 T HA 0.376 4.532 4.350 -0.323 0.000 0.259 80 T C 1.332 176.016 174.700 -0.027 0.000 1.092 80 T CA 0.746 62.831 62.100 -0.024 0.000 1.121 80 T CB -0.166 68.688 68.868 -0.024 0.000 0.912 80 T HN 0.846 nan 8.240 nan 0.000 0.489 81 A N 2.334 125.132 122.820 -0.036 0.000 2.540 81 A HA 0.407 4.533 4.320 -0.323 0.000 0.239 81 A C 0.357 177.922 177.584 -0.032 0.000 1.061 81 A CA -0.274 51.738 52.037 -0.041 0.000 0.758 81 A CB 0.145 19.110 19.000 -0.058 0.000 0.991 81 A HN 0.413 nan 8.150 nan 0.000 0.502 82 Q N 1.127 120.910 119.800 -0.029 0.000 2.215 82 Q HA 0.300 4.446 4.340 -0.323 0.000 0.256 82 Q C -0.082 175.904 176.000 -0.024 0.000 0.972 82 Q CA -0.670 55.120 55.803 -0.021 0.000 0.889 82 Q CB 0.963 29.692 28.738 -0.015 0.000 1.281 82 Q HN 0.832 nan 8.270 nan 0.000 0.456 83 N N -0.112 118.578 118.700 -0.017 0.000 2.725 83 N HA -0.230 4.316 4.740 -0.323 0.000 0.249 83 N C -0.806 174.685 175.510 -0.032 0.000 1.103 83 N CA 0.640 53.679 53.050 -0.019 0.000 0.707 83 N CB -1.091 37.385 38.487 -0.018 0.000 1.043 83 N HN 0.490 nan 8.380 nan 0.000 0.553 84 I N 0.286 120.836 120.570 -0.033 0.000 2.533 84 I HA 0.346 4.322 4.170 -0.323 0.000 0.290 84 I C -0.477 175.619 176.117 -0.036 0.000 1.056 84 I CA -0.463 60.806 61.300 -0.052 0.000 1.057 84 I CB 1.837 39.799 38.000 -0.063 0.000 1.240 84 I HN -0.050 nan 8.210 nan 0.000 0.423 85 Q N 5.683 125.448 119.800 -0.059 0.000 2.416 85 Q HA 0.705 4.851 4.340 -0.323 0.000 0.279 85 Q C -1.656 174.316 176.000 -0.047 0.000 1.101 85 Q CA -0.581 55.209 55.803 -0.022 0.000 0.830 85 Q CB 2.128 30.852 28.738 -0.022 0.000 1.402 85 Q HN 0.440 nan 8.270 nan 0.000 0.445 86 L N 1.074 122.332 121.223 0.057 0.000 2.341 86 L HA 0.550 4.696 4.340 -0.323 0.000 0.278 86 L C -0.469 176.521 176.870 0.199 0.000 1.005 86 L CA -0.394 54.488 54.840 0.069 0.000 0.818 86 L CB 1.508 43.619 42.059 0.087 0.000 1.259 86 L HN 0.760 nan 8.230 nan 0.000 0.418 87 E N 2.787 123.049 120.200 0.103 0.000 2.222 87 E HA 0.598 4.753 4.350 -0.323 0.000 0.267 87 E C -1.813 174.983 176.600 0.327 0.000 0.884 87 E CA -0.726 55.825 56.400 0.252 0.000 0.764 87 E CB 2.579 32.311 29.700 0.055 0.000 1.169 87 E HN 0.427 nan 8.360 nan 0.000 0.413 88 L N 3.361 124.814 121.223 0.384 0.000 2.386 88 L HA 0.480 4.626 4.340 -0.323 0.000 0.271 88 L C -1.373 175.589 176.870 0.154 0.000 0.993 88 L CA -0.025 54.964 54.840 0.248 0.000 0.819 88 L CB 1.689 43.797 42.059 0.081 0.000 1.294 88 L HN 0.679 nan 8.230 nan 0.000 0.414 89 Q N 1.893 121.728 119.800 0.057 0.000 2.565 89 Q HA 0.392 4.538 4.340 -0.323 0.000 0.294 89 Q C -1.460 174.456 176.000 -0.139 0.000 1.005 89 Q CA -0.945 54.809 55.803 -0.082 0.000 0.771 89 Q CB 2.277 30.918 28.738 -0.162 0.000 1.486 89 Q HN 0.779 nan 8.270 nan 0.000 0.422 90 D N -0.356 119.970 120.400 -0.124 0.000 2.475 90 D HA 0.007 4.453 4.640 -0.323 0.000 0.286 90 D C 0.351 176.577 176.300 -0.123 0.000 1.205 90 D CA -0.113 53.843 54.000 -0.074 0.000 1.092 90 D CB 0.128 40.923 40.800 -0.008 0.000 1.147 90 D HN 0.597 nan 8.370 nan 0.000 0.575 91 D N -2.131 118.221 120.400 -0.081 0.000 2.368 91 D HA 0.069 4.515 4.640 -0.323 0.000 0.218 91 D C 0.162 176.407 176.300 -0.091 0.000 1.112 91 D CA -0.200 53.739 54.000 -0.101 0.000 0.834 91 D CB -0.093 40.671 40.800 -0.059 0.000 0.953 91 D HN 0.138 nan 8.370 nan 0.000 0.505 92 S N -0.691 114.961 115.700 -0.080 0.000 2.730 92 S HA 0.463 4.738 4.470 -0.323 0.000 0.244 92 S C 1.340 175.902 174.600 -0.063 0.000 1.022 92 S CA -0.155 58.009 58.200 -0.061 0.000 1.014 92 S CB 1.004 64.182 63.200 -0.036 0.000 0.963 92 S HN 0.544 nan 8.310 nan 0.000 0.540 93 G N 2.566 111.309 108.800 -0.095 0.000 2.136 93 G HA2 -0.212 3.554 3.960 -0.323 0.000 0.242 93 G HA3 -0.212 3.554 3.960 -0.323 0.000 0.242 93 G C -0.381 174.490 174.900 -0.049 0.000 0.989 93 G CA -0.532 44.520 45.100 -0.080 0.000 0.682 93 G HN 0.440 nan 8.290 nan 0.000 0.522 94 N N 1.304 119.974 118.700 -0.050 0.000 2.414 94 N HA 0.362 4.908 4.740 -0.323 0.000 0.256 94 N C 0.056 175.547 175.510 -0.032 0.000 1.029 94 N CA 0.159 53.193 53.050 -0.027 0.000 0.948 94 N CB 1.127 39.606 38.487 -0.012 0.000 1.102 94 N HN 0.144 nan 8.380 nan 0.000 0.496 95 T N 2.844 117.397 114.554 -0.003 0.000 2.834 95 T HA 0.194 4.350 4.350 -0.323 0.000 0.298 95 T C 1.084 175.769 174.700 -0.025 0.000 0.966 95 T CA -0.029 62.085 62.100 0.024 0.000 1.141 95 T CB 0.346 69.250 68.868 0.060 0.000 0.905 95 T HN 0.225 nan 8.240 nan 0.000 0.535 96 L N 4.604 125.793 121.223 -0.057 0.000 2.828 96 L HA 0.299 4.444 4.340 -0.323 0.000 0.233 96 L C 0.791 177.642 176.870 -0.032 0.000 1.250 96 L CA -0.727 54.017 54.840 -0.161 0.000 1.125 96 L CB -0.279 41.433 42.059 -0.579 0.000 1.432 96 L HN 0.515 nan 8.230 nan 0.000 0.444 97 N N 0.406 119.068 118.700 -0.064 0.000 2.288 97 N HA 0.008 4.554 4.740 -0.323 0.000 0.237 97 N C 0.492 175.917 175.510 -0.143 0.000 1.311 97 N CA 0.081 52.980 53.050 -0.252 0.000 0.909 97 N CB 0.628 38.916 38.487 -0.331 0.000 1.167 97 N HN 0.135 nan 8.380 nan 0.000 0.476 98 T N -0.627 113.732 114.554 -0.324 0.000 2.933 98 T HA 0.219 4.375 4.350 -0.323 0.000 0.306 98 T C 1.215 175.920 174.700 0.008 0.000 1.045 98 T CA 1.363 63.451 62.100 -0.019 0.000 1.143 98 T CB -0.438 68.396 68.868 -0.058 0.000 1.003 98 T HN 0.653 nan 8.240 nan 0.000 0.540 99 G N 2.733 111.581 108.800 0.081 0.000 2.241 99 G HA2 -0.100 3.666 3.960 -0.323 0.000 0.244 99 G HA3 -0.100 3.666 3.960 -0.323 0.000 0.244 99 G C 0.391 175.336 174.900 0.075 0.000 0.998 99 G CA 0.094 45.223 45.100 0.048 0.000 0.621 99 G HN 1.324 nan 8.290 nan 0.000 0.519 100 A N 0.278 123.173 122.820 0.125 0.000 2.406 100 A HA 0.739 4.865 4.320 -0.323 0.000 0.243 100 A C 0.805 178.549 177.584 0.267 0.000 1.082 100 A CA 1.459 53.587 52.037 0.152 0.000 0.786 100 A CB 0.353 19.417 19.000 0.107 0.000 1.029 100 A HN 1.916 nan 8.150 nan 0.000 0.495 101 T N -0.962 113.714 114.554 0.204 0.000 2.906 101 T HA 0.714 4.870 4.350 -0.323 0.000 0.295 101 T C -0.816 174.024 174.700 0.234 0.000 1.061 101 T CA -0.851 61.359 62.100 0.182 0.000 1.000 101 T CB 1.633 70.541 68.868 0.067 0.000 1.103 101 T HN 0.797 nan 8.240 nan 0.000 0.486 102 K N 1.192 121.744 120.400 0.254 0.000 2.553 102 K HA 0.521 4.647 4.320 -0.323 0.000 0.250 102 K C -1.488 175.310 176.600 0.330 0.000 0.953 102 K CA -0.486 55.985 56.287 0.307 0.000 0.800 102 K CB 2.151 34.934 32.500 0.472 0.000 1.243 102 K HN 0.786 nan 8.250 nan 0.000 0.435 103 T N 3.066 117.754 114.554 0.224 0.000 2.797 103 T HA 0.463 4.619 4.350 -0.323 0.000 0.279 103 T C -0.591 174.147 174.700 0.064 0.000 0.991 103 T CA -0.668 61.533 62.100 0.169 0.000 0.979 103 T CB 1.225 70.141 68.868 0.079 0.000 0.943 103 T HN 0.434 nan 8.240 nan 0.000 0.444 104 V N 1.568 121.447 119.914 -0.059 0.000 3.046 104 V HA 0.661 4.587 4.120 -0.323 0.000 0.316 104 V C -0.745 175.248 176.094 -0.169 0.000 1.104 104 V CA -1.284 60.873 62.300 -0.238 0.000 1.006 104 V CB 1.784 33.218 31.823 -0.648 0.000 1.058 104 V HN 0.795 nan 8.190 nan 0.000 0.440 105 Q N 1.044 120.757 119.800 -0.145 0.000 2.243 105 Q HA 0.596 4.742 4.340 -0.323 0.000 0.252 105 Q C -0.778 175.175 176.000 -0.079 0.000 0.909 105 Q CA -0.690 55.065 55.803 -0.081 0.000 0.922 105 Q CB 2.150 30.857 28.738 -0.052 0.000 1.215 105 Q HN 0.711 nan 8.270 nan 0.000 0.427 106 V N 2.580 122.472 119.914 -0.037 0.000 2.555 106 V HA -0.027 3.899 4.120 -0.323 0.000 0.286 106 V C 0.052 176.141 176.094 -0.007 0.000 1.044 106 V CA -0.101 62.190 62.300 -0.016 0.000 1.026 106 V CB 1.099 32.931 31.823 0.015 0.000 0.981 106 V HN 0.696 nan 8.190 nan 0.000 0.480 107 D N 4.327 124.727 120.400 0.000 0.000 2.402 107 D HA 0.030 4.476 4.640 -0.323 0.000 0.235 107 D C 1.119 177.420 176.300 0.001 0.000 1.226 107 D CA -0.450 53.552 54.000 0.003 0.000 0.918 107 D CB 0.836 41.642 40.800 0.010 0.000 1.043 107 D HN 0.700 nan 8.370 nan 0.000 0.506 108 D N 1.422 121.822 120.400 -0.000 0.000 2.309 108 D HA -0.206 4.239 4.640 -0.323 0.000 0.212 108 D C 1.393 177.691 176.300 -0.004 0.000 0.968 108 D CA 0.808 54.807 54.000 -0.001 0.000 0.882 108 D CB -0.264 40.536 40.800 -0.000 0.000 0.918 108 D HN 0.330 nan 8.370 nan 0.000 0.503 109 S N -0.514 115.184 115.700 -0.005 0.000 2.428 109 S HA -0.023 4.252 4.470 -0.323 0.000 0.230 109 S C 1.734 176.329 174.600 -0.009 0.000 1.014 109 S CA 0.749 58.945 58.200 -0.007 0.000 0.957 109 S CB -0.130 63.065 63.200 -0.007 0.000 0.784 109 S HN 0.157 nan 8.310 nan 0.000 0.499 110 S N 0.326 116.021 115.700 -0.009 0.000 2.701 110 S HA 0.334 4.610 4.470 -0.323 0.000 0.242 110 S C -0.240 174.355 174.600 -0.009 0.000 1.025 110 S CA -0.462 57.731 58.200 -0.012 0.000 1.016 110 S CB 0.100 63.289 63.200 -0.018 0.000 0.977 110 S HN 0.559 nan 8.310 nan 0.000 0.546 111 Q N 1.612 121.408 119.800 -0.006 0.000 2.453 111 Q HA -0.174 3.972 4.340 -0.323 0.000 0.294 111 Q C -0.184 175.815 176.000 -0.001 0.000 1.295 111 Q CA 0.752 56.553 55.803 -0.004 0.000 0.853 111 Q CB -1.767 26.966 28.738 -0.009 0.000 1.193 111 Q HN 0.666 nan 8.270 nan 0.000 0.461 112 S N -1.674 114.028 115.700 0.003 0.000 2.671 112 S HA 0.950 5.226 4.470 -0.323 0.000 0.299 112 S C -0.713 173.899 174.600 0.020 0.000 1.116 112 S CA -0.359 57.847 58.200 0.010 0.000 0.912 112 S CB 2.862 66.063 63.200 0.002 0.000 1.130 112 S HN 0.678 nan 8.310 nan 0.000 0.501 113 A N 1.641 124.478 122.820 0.028 0.000 2.513 113 A HA 0.705 4.831 4.320 -0.323 0.000 0.296 113 A C -0.995 176.598 177.584 0.014 0.000 1.052 113 A CA -0.757 51.267 52.037 -0.021 0.000 0.714 113 A CB 0.968 19.925 19.000 -0.070 0.000 1.279 113 A HN 1.323 nan 8.150 nan 0.000 0.397 114 H N 0.129 119.065 119.070 -0.224 0.000 2.895 114 H HA 0.749 5.111 4.556 -0.324 0.000 0.373 114 H C -2.204 172.959 175.328 -0.274 0.000 1.174 114 H CA -1.668 54.310 56.048 -0.116 0.000 1.144 114 H CB 1.325 31.071 29.762 -0.027 0.000 1.793 114 H HN 0.368 nan 8.280 nan 0.000 0.551 115 F N 2.879 122.820 119.950 -0.014 0.000 2.359 115 F HA 0.282 4.615 4.527 -0.324 0.000 0.369 115 F C -2.209 173.614 175.800 0.039 0.000 1.084 115 F CA -2.053 55.934 58.000 -0.023 0.000 1.096 115 F CB 2.047 41.126 39.000 0.130 0.000 1.335 115 F HN 0.252 nan 8.300 nan 0.000 0.457 116 P HA 0.165 nan 4.420 nan 0.000 0.271 116 P C -0.664 176.697 177.300 0.101 0.000 1.380 116 P CA 0.379 63.558 63.100 0.132 0.000 0.992 116 P CB 0.704 32.461 31.700 0.094 0.000 1.230 117 L N 3.383 124.681 121.223 0.126 0.000 2.335 117 L HA 0.600 4.746 4.340 -0.323 0.000 0.268 117 L C 0.777 177.684 176.870 0.061 0.000 1.016 117 L CA -0.973 53.912 54.840 0.075 0.000 0.805 117 L CB 1.424 43.542 42.059 0.099 0.000 1.311 117 L HN 0.324 nan 8.230 nan 0.000 0.456 118 Q N 0.135 119.961 119.800 0.043 0.000 2.345 118 Q HA 0.750 4.896 4.340 -0.323 0.000 0.275 118 Q C -1.748 174.474 176.000 0.369 0.000 1.063 118 Q CA -0.748 55.143 55.803 0.147 0.000 0.819 118 Q CB 2.938 31.638 28.738 -0.063 0.000 1.356 118 Q HN 0.377 nan 8.270 nan 0.000 0.418 119 V N 1.831 122.040 119.914 0.493 0.000 3.007 119 V HA 0.886 4.812 4.120 -0.323 0.000 0.311 119 V C -1.594 174.649 176.094 0.249 0.000 1.120 119 V CA -0.492 62.046 62.300 0.398 0.000 0.980 119 V CB 2.317 34.241 31.823 0.168 0.000 1.033 119 V HN 1.001 nan 8.190 nan 0.000 0.429 120 R N 4.218 124.670 120.500 -0.081 0.000 2.716 120 R HA 0.879 5.025 4.340 -0.323 0.000 0.271 120 R C -1.363 174.778 176.300 -0.265 0.000 1.028 120 R CA -0.399 55.522 56.100 -0.299 0.000 0.883 120 R CB 1.666 31.426 30.300 -0.899 0.000 1.250 120 R HN 1.068 nan 8.270 nan 0.000 0.465 121 A N 1.633 124.315 122.820 -0.230 0.000 2.301 121 A HA 0.708 4.834 4.320 -0.323 0.000 0.312 121 A C -1.065 176.371 177.584 -0.247 0.000 1.182 121 A CA -0.676 51.245 52.037 -0.193 0.000 0.826 121 A CB 1.040 19.953 19.000 -0.145 0.000 1.134 121 A HN 0.621 nan 8.150 nan 0.000 0.501 122 L N 1.512 122.589 121.223 -0.244 0.000 2.409 122 L HA 0.749 4.894 4.340 -0.323 0.000 0.262 122 L C -0.225 176.524 176.870 -0.201 0.000 0.992 122 L CA 0.062 54.743 54.840 -0.265 0.000 0.817 122 L CB 2.585 44.407 42.059 -0.396 0.000 1.350 122 L HN 0.581 nan 8.230 nan 0.000 0.411 123 T N 3.340 117.801 114.554 -0.155 0.000 2.963 123 T HA 0.337 4.492 4.350 -0.323 0.000 0.343 123 T C 1.087 175.738 174.700 -0.083 0.000 1.146 123 T CA -0.248 61.791 62.100 -0.101 0.000 1.016 123 T CB 0.297 69.120 68.868 -0.075 0.000 1.046 123 T HN 0.457 nan 8.240 nan 0.000 0.496 124 V N 4.609 124.480 119.914 -0.071 0.000 2.282 124 V HA -0.134 3.792 4.120 -0.323 0.000 0.249 124 V C 2.145 178.236 176.094 -0.004 0.000 1.057 124 V CA 1.764 64.050 62.300 -0.023 0.000 1.032 124 V CB -0.252 31.598 31.823 0.045 0.000 0.645 124 V HN 0.785 nan 8.190 nan 0.000 0.447 125 N N -0.374 118.324 118.700 -0.003 0.000 2.236 125 N HA 0.262 4.808 4.740 -0.323 0.000 0.196 125 N C 0.896 176.402 175.510 -0.005 0.000 1.114 125 N CA 0.960 54.011 53.050 0.001 0.000 0.859 125 N CB 1.009 39.500 38.487 0.006 0.000 0.982 125 N HN 0.574 nan 8.380 nan 0.000 0.493 126 G N 0.156 108.946 108.800 -0.016 0.000 2.829 126 G HA2 0.085 3.851 3.960 -0.323 0.000 0.628 126 G HA3 0.085 3.851 3.960 -0.323 0.000 0.628 126 G C 0.423 175.316 174.900 -0.012 0.000 1.412 126 G CA -0.036 45.055 45.100 -0.016 0.000 0.864 126 G HN 0.722 nan 8.290 nan 0.000 0.544 127 G N -1.720 107.075 108.800 -0.009 0.000 2.171 127 G HA2 0.325 4.091 3.960 -0.323 0.000 0.238 127 G HA3 0.325 4.091 3.960 -0.323 0.000 0.238 127 G C 0.936 175.828 174.900 -0.014 0.000 1.039 127 G CA 0.956 46.053 45.100 -0.005 0.000 0.759 127 G HN 2.618 nan 8.290 nan 0.000 0.501 128 A N 0.215 123.020 122.820 -0.027 0.000 2.540 128 A HA 0.617 4.743 4.320 -0.323 0.000 0.239 128 A C 1.086 178.650 177.584 -0.034 0.000 1.061 128 A CA 1.504 53.517 52.037 -0.040 0.000 0.758 128 A CB 0.193 19.155 19.000 -0.063 0.000 0.991 128 A HN 2.011 nan 8.150 nan 0.000 0.502 129 T N 0.715 115.248 114.554 -0.035 0.000 2.950 129 T HA 0.537 4.693 4.350 -0.323 0.000 0.288 129 T C -0.051 174.623 174.700 -0.043 0.000 1.035 129 T CA -0.700 61.383 62.100 -0.028 0.000 1.028 129 T CB 0.950 69.806 68.868 -0.019 0.000 1.109 129 T HN 0.768 nan 8.240 nan 0.000 0.514 130 Q N 0.095 119.874 119.800 -0.036 0.000 2.349 130 Q HA 0.474 4.619 4.340 -0.323 0.000 0.287 130 Q C 0.319 176.290 176.000 -0.049 0.000 1.044 130 Q CA 1.052 56.825 55.803 -0.049 0.000 0.918 130 Q CB -0.260 28.459 28.738 -0.032 0.000 1.242 130 Q HN 1.195 nan 8.270 nan 0.000 0.405 131 G N 1.151 109.912 108.800 -0.064 0.000 2.341 131 G HA2 0.102 3.868 3.960 -0.323 0.000 0.293 131 G HA3 0.102 3.868 3.960 -0.323 0.000 0.293 131 G C -0.945 173.914 174.900 -0.068 0.000 1.298 131 G CA -0.351 44.715 45.100 -0.056 0.000 0.868 131 G HN 0.716 nan 8.290 nan 0.000 0.540 132 T N -1.641 112.879 114.554 -0.056 0.000 2.918 132 T HA 0.748 4.904 4.350 -0.323 0.000 0.283 132 T C 0.091 174.756 174.700 -0.059 0.000 1.001 132 T CA -0.555 61.509 62.100 -0.060 0.000 1.041 132 T CB 1.418 70.257 68.868 -0.048 0.000 1.028 132 T HN 0.663 nan 8.240 nan 0.000 0.511 133 I N 1.745 122.275 120.570 -0.065 0.000 2.418 133 I HA 0.480 4.456 4.170 -0.323 0.000 0.287 133 I C -0.539 175.545 176.117 -0.055 0.000 1.008 133 I CA -0.691 60.572 61.300 -0.062 0.000 1.104 133 I CB 1.868 39.821 38.000 -0.080 0.000 1.264 133 I HN 0.620 nan 8.210 nan 0.000 0.438 134 Q N 5.380 125.156 119.800 -0.041 0.000 2.284 134 Q HA 0.833 4.979 4.340 -0.323 0.000 0.269 134 Q C -1.873 174.111 176.000 -0.026 0.000 1.026 134 Q CA -0.510 55.271 55.803 -0.036 0.000 0.831 134 Q CB 2.421 31.141 28.738 -0.030 0.000 1.322 134 Q HN 0.787 nan 8.270 nan 0.000 0.419 135 A N 2.342 125.142 122.820 -0.034 0.000 2.555 135 A HA 0.683 4.809 4.320 -0.323 0.000 0.297 135 A C -1.837 175.712 177.584 -0.059 0.000 1.060 135 A CA -0.441 51.577 52.037 -0.032 0.000 0.710 135 A CB 1.753 20.739 19.000 -0.024 0.000 1.282 135 A HN 0.742 nan 8.150 nan 0.000 0.399 136 V N 4.056 123.939 119.914 -0.051 0.000 2.448 136 V HA 0.716 4.642 4.120 -0.323 0.000 0.295 136 V C -0.968 175.072 176.094 -0.089 0.000 1.025 136 V CA -0.627 61.635 62.300 -0.062 0.000 0.859 136 V CB 1.051 32.854 31.823 -0.032 0.000 0.988 136 V HN 0.683 nan 8.190 nan 0.000 0.431 137 I N 6.872 127.364 120.570 -0.130 0.000 2.362 137 I HA 0.459 4.435 4.170 -0.323 0.000 0.289 137 I C 0.274 176.357 176.117 -0.057 0.000 0.994 137 I CA -0.307 60.907 61.300 -0.144 0.000 1.158 137 I CB 2.086 39.908 38.000 -0.296 0.000 1.315 137 I HN 0.733 nan 8.210 nan 0.000 0.451 138 S N 6.834 122.513 115.700 -0.034 0.000 2.578 138 S HA 0.788 5.064 4.470 -0.323 0.000 0.283 138 S C -0.696 173.814 174.600 -0.150 0.000 1.195 138 S CA -0.590 57.565 58.200 -0.075 0.000 1.050 138 S CB 1.566 64.727 63.200 -0.065 0.000 1.012 138 S HN 0.395 nan 8.310 nan 0.000 0.511 139 I N 2.188 122.588 120.570 -0.284 0.000 2.498 139 I HA 0.431 4.407 4.170 -0.323 0.000 0.290 139 I C 0.076 175.771 176.117 -0.704 0.000 1.032 139 I CA -0.299 60.648 61.300 -0.588 0.000 1.073 139 I CB 2.509 40.053 38.000 -0.760 0.000 1.251 139 I HN 0.910 nan 8.210 nan 0.000 0.426 140 T N 1.767 115.899 114.554 -0.703 0.000 2.856 140 T HA 0.712 4.868 4.350 -0.323 0.000 0.283 140 T C -0.913 173.386 174.700 -0.668 0.000 1.008 140 T CA -0.720 61.050 62.100 -0.551 0.000 0.997 140 T CB 0.977 69.681 68.868 -0.273 0.000 0.992 140 T HN 0.208 nan 8.240 nan 0.000 0.454 141 Y N 1.212 121.410 120.300 -0.169 0.000 2.387 141 Y HA 0.611 4.967 4.550 -0.324 0.000 0.336 141 Y C 0.982 176.730 175.900 -0.255 0.000 1.067 141 Y CA -0.860 57.072 58.100 -0.279 0.000 1.114 141 Y CB 2.027 40.325 38.460 -0.270 0.000 1.208 141 Y HN 0.938 nan 8.280 nan 0.000 0.458 142 T N -0.593 113.815 114.554 -0.243 0.000 2.887 142 T HA 0.718 4.874 4.350 -0.323 0.000 0.288 142 T C -1.298 173.189 174.700 -0.354 0.000 1.021 142 T CA -0.996 61.029 62.100 -0.127 0.000 1.000 142 T CB 1.125 69.965 68.868 -0.047 0.000 1.034 142 T HN 0.424 nan 8.240 nan 0.000 0.467 143 Y N 0.667 121.007 120.300 0.066 0.000 2.485 143 Y HA 0.707 5.063 4.550 -0.323 0.000 0.345 143 Y C 0.738 176.660 175.900 0.037 0.000 0.998 143 Y CA -0.782 57.350 58.100 0.053 0.000 1.059 143 Y CB 2.541 41.026 38.460 0.040 0.000 1.234 143 Y HN 1.089 nan 8.280 nan 0.000 0.461 144 S N 0.000 115.800 115.700 0.166 0.000 2.498 144 S HA 0.000 4.276 4.470 -0.323 0.000 0.327 144 S CA 0.000 58.260 58.200 0.100 0.000 1.107 144 S CB 0.000 63.236 63.200 0.061 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517