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 2pwj_1_A DATA FIRST_RESID 10 DATA SEQUENCE LSAASNVSLQ KARTWDEGVE SKFSTTPVND IFKDKKVVIF GLPGAYTGVC DATA SEQUENCE SSKHVPPYKH NIDKFKAKGV DSVICVAIND PYTVNAWAEK IQAKDAIEFY DATA SEQUENCE GDFDGSFHKS LELTTDLSAG LLGIRSERWS AYVVDGKVKA LNVEESPSDV DATA SEQUENCE KVSGAETILG QI 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.805 176.870 -0.109 0.000 1.165 10 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 10 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 11 S N 0.145 115.781 115.700 -0.106 0.000 2.593 11 S HA 0.759 3.820 4.470 -2.349 0.000 0.269 11 S C 0.851 175.362 174.600 -0.148 0.000 1.334 11 S CA -0.136 57.983 58.200 -0.134 0.000 1.015 11 S CB 1.363 64.496 63.200 -0.111 0.000 0.912 11 S HN 0.601 nan 8.310 nan 0.000 0.541 12 A N 1.007 123.707 122.820 -0.200 0.000 2.466 12 A HA 0.593 3.504 4.320 -2.349 0.000 0.238 12 A C 1.044 178.551 177.584 -0.128 0.000 1.074 12 A CA 0.104 52.021 52.037 -0.200 0.000 0.774 12 A CB -0.358 18.466 19.000 -0.294 0.000 1.015 12 A HN 1.860 nan 8.150 nan 0.000 0.498 13 A N -0.451 122.312 122.820 -0.094 0.000 1.480 13 A HA 0.515 3.426 4.320 -2.349 0.000 0.207 13 A C 0.569 178.137 177.584 -0.026 0.000 1.923 13 A CA 0.853 52.860 52.037 -0.050 0.000 1.531 13 A CB -0.063 18.909 19.000 -0.048 0.000 1.476 13 A HN 1.462 nan 8.150 nan 0.000 0.317 14 S N 0.675 116.351 115.700 -0.039 0.000 3.895 14 S HA 0.149 3.209 4.470 -2.349 0.000 0.096 14 S C -0.663 173.911 174.600 -0.043 0.000 0.858 14 S CA -0.006 58.179 58.200 -0.025 0.000 0.827 14 S CB -0.886 62.310 63.200 -0.007 0.000 1.078 14 S HN 0.871 nan 8.310 nan 0.000 0.717 15 N N -0.703 117.957 118.700 -0.068 0.000 3.061 15 N HA 0.687 4.018 4.740 -2.349 0.000 0.346 15 N C -0.646 174.804 175.510 -0.100 0.000 1.392 15 N CA -0.942 52.060 53.050 -0.079 0.000 0.762 15 N CB 0.407 38.839 38.487 -0.091 0.000 1.367 15 N HN -0.058 nan 8.380 nan 0.000 0.607 16 V N 1.395 121.245 119.914 -0.106 0.000 2.304 16 V HA 0.172 2.883 4.120 -2.349 0.000 0.262 16 V C 0.710 176.704 176.094 -0.167 0.000 1.061 16 V CA -0.333 61.895 62.300 -0.121 0.000 0.872 16 V CB 0.040 31.810 31.823 -0.088 0.000 1.077 16 V HN 0.771 nan 8.190 nan 0.000 0.480 17 S N 4.226 119.782 115.700 -0.239 0.000 2.407 17 S HA -0.102 2.959 4.470 -2.349 0.000 0.235 17 S C 1.105 175.560 174.600 -0.242 0.000 1.036 17 S CA 0.928 58.938 58.200 -0.316 0.000 1.013 17 S CB -0.337 62.550 63.200 -0.521 0.000 0.820 17 S HN 0.651 nan 8.310 nan 0.000 0.476 18 L N 2.426 123.539 121.223 -0.183 0.000 2.937 18 L HA -0.052 2.878 4.340 -2.349 0.000 0.294 18 L C -0.105 176.721 176.870 -0.074 0.000 1.059 18 L CA 0.153 54.936 54.840 -0.095 0.000 1.117 18 L CB -0.549 41.477 42.059 -0.055 0.000 1.526 18 L HN 0.218 nan 8.230 nan 0.000 0.437 19 Q N 1.687 121.452 119.800 -0.058 0.000 2.304 19 Q HA 0.168 3.099 4.340 -2.349 0.000 0.270 19 Q C 0.187 176.189 176.000 0.004 0.000 1.035 19 Q CA -0.549 55.226 55.803 -0.046 0.000 0.781 19 Q CB 1.888 30.571 28.738 -0.091 0.000 1.261 19 Q HN 0.186 nan 8.270 nan 0.000 0.444 20 K N 1.530 121.937 120.400 0.011 0.000 3.007 20 K HA -0.029 2.881 4.320 -2.349 0.000 0.240 20 K C -0.080 176.557 176.600 0.062 0.000 0.807 20 K CA 0.267 56.576 56.287 0.036 0.000 0.993 20 K CB -0.318 32.200 32.500 0.030 0.000 0.856 20 K HN 0.659 nan 8.250 nan 0.000 0.449 21 A N 1.371 124.239 122.820 0.080 0.000 2.336 21 A HA 0.510 3.421 4.320 -2.349 0.000 0.278 21 A C -0.044 177.592 177.584 0.088 0.000 1.371 21 A CA -0.308 51.799 52.037 0.116 0.000 0.842 21 A CB 0.474 19.579 19.000 0.175 0.000 1.363 21 A HN 0.532 nan 8.150 nan 0.000 0.517 22 R N -1.543 118.974 120.500 0.029 0.000 2.687 22 R HA 0.510 3.441 4.340 -2.349 0.000 0.265 22 R C -1.460 174.436 176.300 -0.674 0.000 1.048 22 R CA 0.126 56.140 56.100 -0.143 0.000 0.884 22 R CB -0.000 30.345 30.300 0.075 0.000 1.258 22 R HN 0.962 nan 8.270 nan 0.000 0.469 23 T N -1.940 112.087 114.554 -0.879 0.000 2.910 23 T HA 0.776 3.716 4.350 -2.349 0.000 0.287 23 T C 0.053 174.136 174.700 -1.029 0.000 1.050 23 T CA -0.655 60.549 62.100 -1.493 0.000 1.011 23 T CB 1.514 69.811 68.868 -0.952 0.000 1.195 23 T HN 0.719 nan 8.240 nan 0.000 0.540 24 W N -0.289 121.136 121.300 0.209 0.000 3.154 24 W HA 0.782 4.041 4.660 -2.335 0.000 0.643 24 W C 0.448 176.956 176.519 -0.019 0.000 2.365 24 W CA -0.254 57.155 57.345 0.106 0.000 0.978 24 W CB 0.120 29.598 29.460 0.031 0.000 3.075 24 W HN 0.633 nan 8.180 nan 0.000 0.635 25 D N -2.366 118.094 120.400 0.100 0.000 1.225 25 D HA -0.147 3.084 4.640 -2.349 0.000 0.724 25 D C 1.012 177.251 176.300 -0.101 0.000 0.918 25 D CA 0.606 54.545 54.000 -0.102 0.000 0.721 25 D CB -0.671 40.011 40.800 -0.197 0.000 3.084 25 D HN 0.385 nan 8.370 nan 0.000 0.226 26 E N 1.141 121.283 120.200 -0.096 0.000 4.599 26 E HA 0.414 3.354 4.350 -2.349 0.000 0.511 26 E C 0.541 177.144 176.600 0.005 0.000 1.366 26 E CA 0.247 56.613 56.400 -0.056 0.000 3.281 26 E CB 0.235 29.919 29.700 -0.028 0.000 1.717 26 E HN 0.209 nan 8.360 nan 0.000 0.617 27 G N -1.002 107.852 108.800 0.089 0.000 4.613 27 G HA2 0.352 2.903 3.960 -2.349 0.000 0.232 27 G HA3 0.352 2.903 3.960 -2.349 0.000 0.232 27 G C -0.383 174.625 174.900 0.180 0.000 0.947 27 G CA -0.242 44.950 45.100 0.153 0.000 0.715 27 G HN 0.413 nan 8.290 nan 0.000 0.518 28 V N -0.996 119.138 119.914 0.367 0.000 5.925 28 V HA -0.210 2.501 4.120 -2.349 0.000 0.321 28 V C 0.207 176.255 176.094 -0.077 0.000 0.499 28 V CA 1.162 63.452 62.300 -0.016 0.000 0.667 28 V CB -2.295 29.430 31.823 -0.163 0.000 0.336 28 V HN 0.740 nan 8.190 nan 0.000 1.132 29 E N 0.224 120.387 120.200 -0.061 0.000 2.109 29 E HA 0.528 3.469 4.350 -2.349 0.000 0.278 29 E C 0.195 176.587 176.600 -0.346 0.000 0.954 29 E CA -0.350 55.962 56.400 -0.147 0.000 0.779 29 E CB 1.413 31.062 29.700 -0.085 0.000 1.093 29 E HN 0.446 nan 8.360 nan 0.000 0.401 30 S N 4.115 119.596 115.700 -0.365 0.000 2.466 30 S HA 0.035 3.096 4.470 -2.349 0.000 0.286 30 S C 0.765 175.152 174.600 -0.355 0.000 1.221 30 S CA -0.052 57.835 58.200 -0.521 0.000 1.091 30 S CB 0.097 63.172 63.200 -0.209 0.000 0.956 30 S HN 0.696 nan 8.310 nan 0.000 0.501 31 K N 1.972 122.090 120.400 -0.471 0.000 1.796 31 K HA -0.036 2.875 4.320 -2.349 0.000 0.105 31 K C 0.003 176.633 176.600 0.050 0.000 2.302 31 K CA 0.007 56.232 56.287 -0.103 0.000 1.130 31 K CB -0.615 31.838 32.500 -0.079 0.000 2.552 31 K HN 0.502 nan 8.250 nan 0.000 0.410 32 F N 3.112 123.090 119.950 0.045 0.000 3.057 32 F HA -0.266 2.851 4.527 -2.351 0.000 0.287 32 F C 0.468 176.306 175.800 0.063 0.000 0.834 32 F CA 0.788 58.816 58.000 0.046 0.000 1.147 32 F CB -2.349 36.657 39.000 0.010 0.000 1.245 32 F HN 0.339 nan 8.300 nan 0.000 0.509 33 S N 0.176 115.968 115.700 0.154 0.000 2.573 33 S HA 0.534 3.595 4.470 -2.349 0.000 0.277 33 S C 0.369 175.102 174.600 0.221 0.000 1.346 33 S CA 0.168 58.463 58.200 0.158 0.000 1.034 33 S CB 1.681 64.939 63.200 0.097 0.000 0.879 33 S HN 0.582 nan 8.310 nan 0.000 0.528 34 T N -0.990 113.717 114.554 0.255 0.000 2.893 34 T HA 0.551 3.492 4.350 -2.349 0.000 0.293 34 T C -0.623 174.209 174.700 0.220 0.000 1.027 34 T CA -0.846 61.473 62.100 0.365 0.000 0.988 34 T CB 1.269 70.498 68.868 0.602 0.000 1.043 34 T HN 0.580 nan 8.240 nan 0.000 0.461 35 T N 4.905 119.555 114.554 0.161 0.000 2.727 35 T HA 0.422 3.362 4.350 -2.349 0.000 0.298 35 T C -2.492 172.208 174.700 0.000 0.000 0.942 35 T CA -0.891 61.256 62.100 0.078 0.000 0.997 35 T CB 0.483 69.424 68.868 0.122 0.000 0.917 35 T HN 0.446 nan 8.240 nan 0.000 0.487 36 P HA 0.025 nan 4.420 nan 0.000 0.268 36 P C 1.428 178.718 177.300 -0.017 0.000 1.204 36 P CA -0.398 62.713 63.100 0.018 0.000 0.768 36 P CB 0.520 32.245 31.700 0.042 0.000 0.842 37 V N 1.011 120.925 119.914 0.000 0.000 2.546 37 V HA -0.324 2.387 4.120 -2.349 0.000 0.254 37 V C 1.457 177.635 176.094 0.139 0.000 1.076 37 V CA 2.076 64.417 62.300 0.068 0.000 1.087 37 V CB -1.464 30.459 31.823 0.167 0.000 0.674 37 V HN 0.338 nan 8.190 nan 0.000 0.470 38 N N 1.385 120.134 118.700 0.081 0.000 2.058 38 N HA -0.144 3.187 4.740 -2.349 0.000 0.191 38 N C 1.459 176.993 175.510 0.039 0.000 1.037 38 N CA 1.855 54.951 53.050 0.076 0.000 0.848 38 N CB -0.578 37.937 38.487 0.046 0.000 1.021 38 N HN 0.557 nan 8.380 nan 0.000 0.422 39 D N -0.078 120.324 120.400 0.004 0.000 2.315 39 D HA -0.100 3.131 4.640 -2.349 0.000 0.211 39 D C 1.618 177.866 176.300 -0.086 0.000 0.977 39 D CA 0.675 54.660 54.000 -0.024 0.000 0.894 39 D CB -0.065 40.727 40.800 -0.013 0.000 0.910 39 D HN 0.422 nan 8.370 nan 0.000 0.490 40 I N -1.378 119.097 120.570 -0.159 0.000 2.628 40 I HA -0.076 2.685 4.170 -2.349 0.000 0.255 40 I C 1.343 177.146 176.117 -0.523 0.000 1.119 40 I CA 0.524 61.572 61.300 -0.420 0.000 1.448 40 I CB 0.103 37.663 38.000 -0.735 0.000 1.133 40 I HN -0.128 nan 8.210 nan 0.000 0.438 41 F N 0.431 120.321 119.950 -0.099 0.000 2.694 41 F HA 0.208 3.307 4.527 -2.380 0.000 0.292 41 F C 1.076 176.843 175.800 -0.055 0.000 1.121 41 F CA -0.355 57.599 58.000 -0.075 0.000 1.352 41 F CB 0.006 38.968 39.000 -0.063 0.000 1.107 41 F HN -0.283 nan 8.300 nan 0.000 0.597 42 K N 1.728 122.203 120.400 0.124 0.000 2.472 42 K HA -0.044 2.867 4.320 -2.349 0.000 0.280 42 K C 0.090 176.709 176.600 0.033 0.000 1.028 42 K CA 0.424 56.750 56.287 0.065 0.000 1.045 42 K CB -0.376 32.149 32.500 0.043 0.000 0.902 42 K HN 0.144 nan 8.250 nan 0.000 0.478 43 D N 1.933 122.350 120.400 0.028 0.000 2.882 43 D HA -0.226 3.005 4.640 -2.349 0.000 0.229 43 D C -0.787 175.520 176.300 0.013 0.000 1.167 43 D CA 1.219 55.229 54.000 0.016 0.000 0.759 43 D CB -0.721 40.086 40.800 0.012 0.000 1.088 43 D HN 0.597 nan 8.370 nan 0.000 0.425 44 K N -0.408 120.001 120.400 0.015 0.000 2.443 44 K HA 0.486 3.397 4.320 -2.349 0.000 0.251 44 K C -0.050 176.554 176.600 0.008 0.000 0.972 44 K CA -0.837 55.453 56.287 0.005 0.000 0.833 44 K CB 2.273 34.755 32.500 -0.029 0.000 1.317 44 K HN -0.212 nan 8.250 nan 0.000 0.441 45 K N 1.737 122.152 120.400 0.025 0.000 2.264 45 K HA 0.348 3.259 4.320 -2.349 0.000 0.277 45 K C -0.949 175.698 176.600 0.079 0.000 1.067 45 K CA -0.517 55.794 56.287 0.040 0.000 0.900 45 K CB 1.312 33.920 32.500 0.179 0.000 1.124 45 K HN 0.189 nan 8.250 nan 0.000 0.469 46 V N 3.506 123.450 119.914 0.050 0.000 2.555 46 V HA 0.311 3.022 4.120 -2.349 0.000 0.302 46 V C -0.340 175.863 176.094 0.182 0.000 1.038 46 V CA -1.005 61.328 62.300 0.057 0.000 0.887 46 V CB 1.999 33.783 31.823 -0.065 0.000 0.991 46 V HN 0.392 nan 8.190 nan 0.000 0.434 47 V N 6.241 126.210 119.914 0.091 0.000 2.357 47 V HA 0.549 3.260 4.120 -2.349 0.000 0.284 47 V C -0.319 175.725 176.094 -0.084 0.000 1.018 47 V CA -0.349 61.995 62.300 0.075 0.000 0.841 47 V CB 1.485 33.219 31.823 -0.149 0.000 0.991 47 V HN 0.747 nan 8.190 nan 0.000 0.437 48 I N 6.546 127.090 120.570 -0.044 0.000 2.582 48 I HA 0.733 3.493 4.170 -2.349 0.000 0.292 48 I C -1.506 174.380 176.117 -0.385 0.000 1.066 48 I CA -0.776 60.381 61.300 -0.237 0.000 1.053 48 I CB 1.846 39.764 38.000 -0.137 0.000 1.241 48 I HN 0.625 nan 8.210 nan 0.000 0.421 49 F N 5.243 124.724 119.950 -0.781 0.000 2.565 49 F HA 0.946 3.991 4.527 -2.469 0.000 0.313 49 F C -0.349 174.949 175.800 -0.837 0.000 1.091 49 F CA -0.964 56.515 58.000 -0.869 0.000 0.915 49 F CB 1.083 39.644 39.000 -0.732 0.000 1.208 49 F HN 0.429 nan 8.300 nan 0.000 0.453 50 G N 2.223 110.445 108.800 -0.963 0.000 2.473 50 G HA2 0.791 3.342 3.960 -2.349 0.000 0.321 50 G HA3 0.791 3.342 3.960 -2.349 0.000 0.321 50 G C -1.821 173.093 174.900 0.023 0.000 1.200 50 G CA -1.121 43.737 45.100 -0.404 0.000 0.963 50 G HN 0.948 nan 8.290 nan 0.000 0.483 51 L N -1.547 119.744 121.223 0.113 0.000 2.479 51 L HA 0.644 3.575 4.340 -2.349 0.000 0.255 51 L C -2.351 174.572 176.870 0.088 0.000 1.026 51 L CA -2.126 52.830 54.840 0.194 0.000 0.842 51 L CB 1.220 43.450 42.059 0.284 0.000 1.444 51 L HN 0.274 nan 8.230 nan 0.000 0.409 52 P HA 0.028 nan 4.420 nan 0.000 0.218 52 P C 0.316 177.587 177.300 -0.048 0.000 1.154 52 P CA 2.077 65.186 63.100 0.014 0.000 0.872 52 P CB 0.049 31.765 31.700 0.026 0.000 0.790 53 G N -3.504 105.221 108.800 -0.124 0.000 2.350 53 G HA2 0.398 2.949 3.960 -2.349 0.000 0.305 53 G HA3 0.398 2.949 3.960 -2.349 0.000 0.305 53 G C -1.278 173.276 174.900 -0.576 0.000 1.479 53 G CA -0.463 44.489 45.100 -0.247 0.000 0.949 53 G HN 0.155 nan 8.290 nan 0.000 0.651 54 A N 0.104 122.439 122.820 -0.809 0.000 2.561 54 A HA 0.488 3.399 4.320 -2.349 0.000 0.234 54 A C 0.779 177.810 177.584 -0.922 0.000 1.055 54 A CA 1.440 52.548 52.037 -1.549 0.000 0.756 54 A CB -0.587 17.850 19.000 -0.938 0.000 0.986 54 A HN 2.001 nan 8.150 nan 0.000 0.505 55 Y N -0.664 119.088 120.300 -0.914 0.000 4.177 55 Y HA -0.256 2.889 4.550 -2.341 0.000 0.227 55 Y C 1.175 176.994 175.900 -0.135 0.000 1.154 55 Y CA 1.087 59.040 58.100 -0.246 0.000 1.887 55 Y CB -2.821 35.574 38.460 -0.108 0.000 1.594 55 Y HN 1.078 nan 8.280 nan 0.000 0.668 56 T N -3.380 111.125 114.554 -0.082 0.000 2.948 56 T HA 0.713 3.654 4.350 -2.349 0.000 0.285 56 T C 1.490 176.227 174.700 0.061 0.000 1.019 56 T CA -0.387 61.713 62.100 -0.001 0.000 1.013 56 T CB 1.837 70.681 68.868 -0.040 0.000 1.117 56 T HN 0.706 nan 8.240 nan 0.000 0.533 57 G N 0.643 109.481 108.800 0.063 0.000 3.615 57 G HA2 -0.299 2.252 3.960 -2.349 0.000 0.463 57 G HA3 -0.299 2.252 3.960 -2.349 0.000 0.463 57 G C 1.048 176.013 174.900 0.109 0.000 0.884 57 G CA 2.064 47.212 45.100 0.078 0.000 0.733 57 G HN 1.820 nan 8.290 nan 0.000 1.300 58 V N -1.790 118.191 119.914 0.112 0.000 3.252 58 V HA 0.279 2.989 4.120 -2.349 0.000 0.350 58 V C 1.919 178.132 176.094 0.199 0.000 1.329 58 V CA 0.362 62.743 62.300 0.134 0.000 1.258 58 V CB -0.782 31.098 31.823 0.095 0.000 1.208 58 V HN 0.628 nan 8.190 nan 0.000 0.462 59 C N 1.273 120.719 119.300 0.243 0.000 2.610 59 C HA -0.030 3.021 4.460 -2.349 0.000 0.285 59 C C 2.411 177.680 174.990 0.465 0.000 1.267 59 C CA 1.323 60.569 59.018 0.380 0.000 1.716 59 C CB -0.769 27.161 27.740 0.318 0.000 2.117 59 C HN 0.758 nan 8.230 nan 0.000 0.481 60 S N 0.735 116.748 115.700 0.522 0.000 3.456 60 S HA 0.256 3.316 4.470 -2.349 0.000 0.229 60 S C 0.595 175.354 174.600 0.266 0.000 1.416 60 S CA 0.504 58.983 58.200 0.465 0.000 1.197 60 S CB -0.421 63.195 63.200 0.693 0.000 1.201 60 S HN 0.797 nan 8.310 nan 0.000 0.479 61 S N 0.069 115.903 115.700 0.223 0.000 3.369 61 S HA 0.269 3.330 4.470 -2.349 0.000 0.251 61 S C 0.972 175.653 174.600 0.134 0.000 1.093 61 S CA 0.011 58.305 58.200 0.157 0.000 0.952 61 S CB -0.176 63.111 63.200 0.145 0.000 0.965 61 S HN 0.412 nan 8.310 nan 0.000 0.436 62 K N 0.559 121.053 120.400 0.157 0.000 2.544 62 K HA 0.415 3.326 4.320 -2.349 0.000 0.213 62 K C 1.419 178.122 176.600 0.173 0.000 1.392 62 K CA 0.440 56.803 56.287 0.127 0.000 0.980 62 K CB -0.476 32.078 32.500 0.090 0.000 1.177 62 K HN 0.597 nan 8.250 nan 0.000 0.570 63 H N -0.587 118.551 119.070 0.113 0.000 2.306 63 H HA 0.056 3.168 4.556 -2.407 0.000 0.307 63 H C 1.367 176.765 175.328 0.117 0.000 1.061 63 H CA 1.374 57.497 56.048 0.125 0.000 1.359 63 H CB 0.572 30.463 29.762 0.217 0.000 1.407 63 H HN -0.032 nan 8.280 nan 0.000 0.517 64 V N 1.390 121.441 119.914 0.228 0.000 2.244 64 V HA -0.164 2.547 4.120 -2.349 0.000 0.244 64 V C -0.614 175.481 176.094 0.002 0.000 1.042 64 V CA 1.771 64.149 62.300 0.130 0.000 1.006 64 V CB -1.387 30.528 31.823 0.153 0.000 0.641 64 V HN 0.390 nan 8.190 nan 0.000 0.446 65 P HA -0.183 nan 4.420 nan 0.000 0.219 65 P C -1.325 175.681 177.300 -0.490 0.000 1.161 65 P CA 2.360 65.253 63.100 -0.345 0.000 0.909 65 P CB -1.327 30.259 31.700 -0.190 0.000 0.793 66 P HA -0.202 nan 4.420 nan 0.000 0.217 66 P C 1.263 178.439 177.300 -0.206 0.000 1.151 66 P CA 1.495 64.488 63.100 -0.179 0.000 0.849 66 P CB -0.564 31.018 31.700 -0.197 0.000 0.787 67 Y N -0.186 120.005 120.300 -0.182 0.000 2.200 67 Y HA -0.134 3.025 4.550 -2.317 0.000 0.290 67 Y C 2.549 178.431 175.900 -0.029 0.000 1.137 67 Y CA 1.407 59.433 58.100 -0.123 0.000 1.163 67 Y CB -0.625 37.574 38.460 -0.434 0.000 0.988 67 Y HN -0.112 nan 8.280 nan 0.000 0.518 68 K N -0.229 120.187 120.400 0.028 0.000 2.026 68 K HA -0.202 2.709 4.320 -2.349 0.000 0.208 68 K C 1.586 178.244 176.600 0.096 0.000 1.048 68 K CA 1.928 58.228 56.287 0.023 0.000 0.929 68 K CB -0.411 32.041 32.500 -0.079 0.000 0.713 68 K HN 0.497 nan 8.250 nan 0.000 0.439 69 H N -0.801 118.303 119.070 0.056 0.000 2.489 69 H HA -0.028 3.123 4.556 -2.342 0.000 0.293 69 H C 0.734 176.074 175.328 0.021 0.000 1.066 69 H CA 1.093 57.156 56.048 0.025 0.000 1.305 69 H CB 0.111 29.871 29.762 -0.002 0.000 1.386 69 H HN 0.340 nan 8.280 nan 0.000 0.551 70 N N -0.011 118.782 118.700 0.154 0.000 2.234 70 N HA 0.046 3.377 4.740 -2.349 0.000 0.227 70 N C 1.063 176.706 175.510 0.222 0.000 1.151 70 N CA -0.152 52.946 53.050 0.080 0.000 0.865 70 N CB 0.447 38.883 38.487 -0.084 0.000 1.066 70 N HN 0.168 nan 8.380 nan 0.000 0.515 71 I N 0.960 121.689 120.570 0.265 0.000 2.248 71 I HA -0.302 2.458 4.170 -2.349 0.000 0.248 71 I C 1.226 177.479 176.117 0.227 0.000 1.107 71 I CA 1.777 63.253 61.300 0.293 0.000 1.373 71 I CB -0.003 38.095 38.000 0.164 0.000 1.055 71 I HN 0.177 nan 8.210 nan 0.000 0.418 72 D N 0.587 121.063 120.400 0.127 0.000 2.084 72 D HA -0.171 3.060 4.640 -2.349 0.000 0.196 72 D C 2.146 178.472 176.300 0.042 0.000 0.985 72 D CA 1.252 55.296 54.000 0.074 0.000 0.826 72 D CB -0.304 40.519 40.800 0.038 0.000 0.978 72 D HN 0.414 nan 8.370 nan 0.000 0.456 73 K N -0.027 120.356 120.400 -0.028 0.000 2.113 73 K HA -0.151 2.760 4.320 -2.349 0.000 0.208 73 K C 2.163 178.678 176.600 -0.142 0.000 1.047 73 K CA 0.850 57.059 56.287 -0.132 0.000 0.928 73 K CB -0.230 32.117 32.500 -0.255 0.000 0.716 73 K HN 0.080 nan 8.250 nan 0.000 0.446 74 F N 1.711 121.657 119.950 -0.007 0.000 2.051 74 F HA -0.163 2.962 4.527 -2.337 0.000 0.296 74 F C 2.201 178.007 175.800 0.009 0.000 1.122 74 F CA 1.425 59.425 58.000 -0.001 0.000 1.201 74 F CB -0.277 38.741 39.000 0.031 0.000 0.978 74 F HN -0.109 nan 8.300 nan 0.000 0.472 75 K N -0.016 120.515 120.400 0.218 0.000 2.211 75 K HA -0.116 2.795 4.320 -2.349 0.000 0.204 75 K C 2.166 178.814 176.600 0.080 0.000 1.047 75 K CA 1.048 57.412 56.287 0.129 0.000 0.935 75 K CB -0.511 32.047 32.500 0.097 0.000 0.728 75 K HN 0.254 nan 8.250 nan 0.000 0.452 76 A N 1.754 124.605 122.820 0.052 0.000 2.015 76 A HA -0.130 2.781 4.320 -2.349 0.000 0.219 76 A C 1.703 179.298 177.584 0.017 0.000 1.163 76 A CA 1.221 53.269 52.037 0.019 0.000 0.646 76 A CB -0.103 18.891 19.000 -0.011 0.000 0.806 76 A HN 0.172 nan 8.150 nan 0.000 0.448 77 K N -1.435 118.979 120.400 0.023 0.000 2.444 77 K HA 0.220 3.130 4.320 -2.349 0.000 0.193 77 K C 0.908 177.549 176.600 0.068 0.000 1.024 77 K CA 0.465 56.764 56.287 0.021 0.000 1.077 77 K CB 0.037 32.524 32.500 -0.023 0.000 0.833 77 K HN 0.629 nan 8.250 nan 0.000 0.517 78 G N 1.120 109.971 108.800 0.085 0.000 2.141 78 G HA2 -0.219 2.332 3.960 -2.349 0.000 0.231 78 G HA3 -0.219 2.332 3.960 -2.349 0.000 0.231 78 G C 0.124 175.107 174.900 0.138 0.000 0.984 78 G CA -0.185 44.975 45.100 0.100 0.000 0.660 78 G HN 0.108 nan 8.290 nan 0.000 0.525 79 V N 1.098 121.115 119.914 0.172 0.000 2.485 79 V HA 0.182 2.892 4.120 -2.349 0.000 0.287 79 V C 1.556 177.719 176.094 0.116 0.000 1.022 79 V CA 1.157 63.576 62.300 0.199 0.000 1.067 79 V CB 0.986 32.954 31.823 0.242 0.000 0.967 79 V HN 0.405 nan 8.190 nan 0.000 0.479 80 D N 2.236 122.686 120.400 0.085 0.000 2.103 80 D HA -0.021 3.210 4.640 -2.349 0.000 0.199 80 D C 0.684 176.982 176.300 -0.003 0.000 0.978 80 D CA 1.505 55.524 54.000 0.031 0.000 0.829 80 D CB 0.128 40.933 40.800 0.009 0.000 0.981 80 D HN 0.717 nan 8.370 nan 0.000 0.464 81 S N -0.931 114.750 115.700 -0.032 0.000 2.541 81 S HA 0.593 3.654 4.470 -2.349 0.000 0.271 81 S C -1.080 173.441 174.600 -0.132 0.000 1.133 81 S CA -1.095 57.057 58.200 -0.081 0.000 0.876 81 S CB 2.225 65.357 63.200 -0.114 0.000 1.105 81 S HN -0.134 nan 8.310 nan 0.000 0.470 82 V N 3.377 123.190 119.914 -0.168 0.000 2.350 82 V HA 0.576 3.287 4.120 -2.349 0.000 0.285 82 V C -0.119 175.814 176.094 -0.269 0.000 1.014 82 V CA -0.587 61.557 62.300 -0.260 0.000 0.831 82 V CB 0.617 32.260 31.823 -0.299 0.000 1.000 82 V HN 0.927 nan 8.190 nan 0.000 0.433 83 I N 1.747 122.110 120.570 -0.346 0.000 2.689 83 I HA 0.751 3.512 4.170 -2.349 0.000 0.299 83 I C -0.670 174.934 176.117 -0.856 0.000 1.059 83 I CA -0.573 60.451 61.300 -0.460 0.000 1.055 83 I CB 2.095 39.909 38.000 -0.310 0.000 1.243 83 I HN 0.607 nan 8.210 nan 0.000 0.425 84 C N 5.858 124.508 119.300 -1.084 0.000 2.322 84 C HA 0.804 3.855 4.460 -2.349 0.000 0.324 84 C C -0.238 174.319 174.990 -0.721 0.000 1.284 84 C CA -0.200 57.913 59.018 -1.509 0.000 1.606 84 C CB 0.793 27.460 27.740 -1.788 0.000 2.251 84 C HN 0.729 nan 8.230 nan 0.000 0.502 85 V N 5.902 125.490 119.914 -0.544 0.000 2.864 85 V HA 0.987 3.698 4.120 -2.349 0.000 0.314 85 V C -0.189 175.920 176.094 0.025 0.000 1.073 85 V CA 0.336 62.541 62.300 -0.158 0.000 0.956 85 V CB 1.989 33.747 31.823 -0.108 0.000 1.023 85 V HN 1.416 nan 8.190 nan 0.000 0.435 86 A N 5.189 128.094 122.820 0.141 0.000 2.589 86 A HA 0.658 3.569 4.320 -2.349 0.000 0.296 86 A C -0.941 176.742 177.584 0.165 0.000 1.062 86 A CA -0.613 51.497 52.037 0.122 0.000 0.686 86 A CB 1.269 20.296 19.000 0.045 0.000 1.282 86 A HN 0.806 nan 8.150 nan 0.000 0.404 87 I N 3.098 123.723 120.570 0.092 0.000 2.352 87 I HA 0.132 2.893 4.170 -2.349 0.000 0.303 87 I C -0.218 175.988 176.117 0.149 0.000 1.194 87 I CA 0.222 61.612 61.300 0.150 0.000 1.518 87 I CB -0.811 37.227 38.000 0.062 0.000 1.489 87 I HN 0.402 nan 8.210 nan 0.000 0.702 88 N N 3.610 122.439 118.700 0.216 0.000 2.396 88 N HA 0.190 3.521 4.740 -2.349 0.000 0.275 88 N C -1.242 174.429 175.510 0.268 0.000 1.218 88 N CA -0.680 52.482 53.050 0.185 0.000 0.812 88 N CB 2.265 40.816 38.487 0.107 0.000 1.592 88 N HN 0.372 nan 8.380 nan 0.000 0.480 89 D N -0.300 120.223 120.400 0.205 0.000 2.368 89 D HA 0.131 3.362 4.640 -2.349 0.000 0.240 89 D C -1.521 174.803 176.300 0.040 0.000 1.169 89 D CA -0.907 53.164 54.000 0.118 0.000 0.906 89 D CB 0.828 41.693 40.800 0.109 0.000 1.187 89 D HN 0.230 nan 8.370 nan 0.000 0.435 90 P HA -0.202 nan 4.420 nan 0.000 0.222 90 P C 0.530 177.641 177.300 -0.315 0.000 1.147 90 P CA 1.240 64.212 63.100 -0.214 0.000 0.790 90 P CB -0.109 31.427 31.700 -0.273 0.000 0.780 91 Y N 0.114 120.473 120.300 0.099 0.000 2.337 91 Y HA -0.012 3.132 4.550 -2.343 0.000 0.293 91 Y C 2.675 178.638 175.900 0.105 0.000 1.123 91 Y CA 1.213 59.358 58.100 0.075 0.000 1.201 91 Y CB -1.760 36.732 38.460 0.053 0.000 1.011 91 Y HN -0.078 nan 8.280 nan 0.000 0.545 92 T N -0.582 114.106 114.554 0.224 0.000 2.896 92 T HA -0.078 2.863 4.350 -2.349 0.000 0.263 92 T C 2.138 176.952 174.700 0.189 0.000 1.050 92 T CA 1.147 63.390 62.100 0.238 0.000 1.140 92 T CB -0.540 68.463 68.868 0.224 0.000 0.877 92 T HN 0.094 nan 8.240 nan 0.000 0.457 93 V N 2.909 122.915 119.914 0.154 0.000 2.332 93 V HA -0.201 2.510 4.120 -2.349 0.000 0.248 93 V C 2.520 178.692 176.094 0.130 0.000 1.055 93 V CA 1.601 64.027 62.300 0.211 0.000 1.038 93 V CB -0.637 31.317 31.823 0.218 0.000 0.651 93 V HN 0.583 nan 8.190 nan 0.000 0.450 94 N N 0.445 119.177 118.700 0.054 0.000 2.135 94 N HA -0.156 3.175 4.740 -2.349 0.000 0.186 94 N C 1.959 177.455 175.510 -0.023 0.000 1.027 94 N CA 1.555 54.582 53.050 -0.038 0.000 0.849 94 N CB -0.016 38.469 38.487 -0.004 0.000 1.002 94 N HN 0.426 nan 8.380 nan 0.000 0.425 95 A N 0.647 123.527 122.820 0.100 0.000 1.892 95 A HA -0.212 2.699 4.320 -2.349 0.000 0.218 95 A C 2.028 179.698 177.584 0.144 0.000 1.188 95 A CA 1.636 53.769 52.037 0.159 0.000 0.631 95 A CB -1.493 17.682 19.000 0.292 0.000 0.822 95 A HN 0.700 nan 8.150 nan 0.000 0.447 96 W N 0.568 121.767 121.300 -0.170 0.000 2.358 96 W HA -0.061 3.174 4.660 -2.374 0.000 0.303 96 W C 2.451 178.751 176.519 -0.364 0.000 1.208 96 W CA 1.835 58.915 57.345 -0.442 0.000 1.274 96 W CB -0.443 28.571 29.460 -0.744 0.000 1.138 96 W HN 0.363 nan 8.180 nan 0.000 0.515 97 A N 0.263 122.743 122.820 -0.566 0.000 1.933 97 A HA -0.202 2.709 4.320 -2.349 0.000 0.218 97 A C 1.923 179.120 177.584 -0.646 0.000 1.175 97 A CA 1.871 53.262 52.037 -1.077 0.000 0.628 97 A CB -0.687 17.477 19.000 -1.393 0.000 0.814 97 A HN 0.332 nan 8.150 nan 0.000 0.444 98 E N -0.040 119.943 120.200 -0.360 0.000 2.028 98 E HA -0.196 2.745 4.350 -2.349 0.000 0.191 98 E C 1.987 178.485 176.600 -0.171 0.000 0.988 98 E CA 1.529 57.802 56.400 -0.212 0.000 0.799 98 E CB -0.377 29.262 29.700 -0.103 0.000 0.755 98 E HN 0.552 nan 8.360 nan 0.000 0.447 99 K N 1.659 121.985 120.400 -0.124 0.000 2.059 99 K HA -0.153 2.758 4.320 -2.349 0.000 0.212 99 K C 1.970 178.503 176.600 -0.112 0.000 1.050 99 K CA 1.439 57.699 56.287 -0.045 0.000 0.927 99 K CB -0.465 32.096 32.500 0.102 0.000 0.714 99 K HN 0.323 nan 8.250 nan 0.000 0.447 100 I N -1.735 118.671 120.570 -0.273 0.000 3.858 100 I HA 0.194 2.955 4.170 -2.349 0.000 0.325 100 I C -0.673 175.312 176.117 -0.219 0.000 1.403 100 I CA -0.303 60.846 61.300 -0.251 0.000 1.169 100 I CB -0.510 37.249 38.000 -0.401 0.000 1.077 100 I HN 0.080 nan 8.210 nan 0.000 0.403 101 Q N 1.463 121.148 119.800 -0.192 0.000 2.372 101 Q HA -0.250 2.681 4.340 -2.349 0.000 0.333 101 Q C 1.157 177.074 176.000 -0.139 0.000 1.285 101 Q CA 0.715 56.433 55.803 -0.142 0.000 0.983 101 Q CB -0.832 27.865 28.738 -0.068 0.000 1.229 101 Q HN 0.847 nan 8.270 nan 0.000 0.442 102 A N -0.569 122.109 122.820 -0.237 0.000 2.252 102 A HA 0.085 2.996 4.320 -2.349 0.000 0.213 102 A C 0.684 178.276 177.584 0.013 0.000 1.188 102 A CA 0.057 52.033 52.037 -0.101 0.000 0.863 102 A CB 0.433 19.396 19.000 -0.061 0.000 0.893 102 A HN 0.269 nan 8.150 nan 0.000 0.495 103 K N 0.221 120.517 120.400 -0.174 0.000 2.202 103 K HA 0.148 3.059 4.320 -2.349 0.000 0.238 103 K C 0.836 177.439 176.600 0.006 0.000 1.070 103 K CA 0.497 56.743 56.287 -0.069 0.000 0.859 103 K CB 0.139 32.540 32.500 -0.165 0.000 1.140 103 K HN 0.323 nan 8.250 nan 0.000 0.515 104 D N -1.809 118.595 120.400 0.006 0.000 2.729 104 D HA -0.320 2.911 4.640 -2.349 0.000 0.190 104 D C 0.603 176.918 176.300 0.025 0.000 1.089 104 D CA 2.129 56.132 54.000 0.005 0.000 1.041 104 D CB -1.052 39.743 40.800 -0.009 0.000 1.112 104 D HN 0.496 nan 8.370 nan 0.000 0.413 105 A N -0.082 122.769 122.820 0.051 0.000 1.984 105 A HA 0.558 3.469 4.320 -2.349 0.000 0.203 105 A C 1.148 178.763 177.584 0.053 0.000 1.292 105 A CA 0.698 52.770 52.037 0.058 0.000 0.782 105 A CB 0.565 19.607 19.000 0.071 0.000 0.924 105 A HN 0.326 nan 8.150 nan 0.000 0.475 106 I N 0.631 121.253 120.570 0.088 0.000 2.545 106 I HA 0.258 3.019 4.170 -2.349 0.000 0.292 106 I C -1.015 175.101 176.117 -0.003 0.000 1.040 106 I CA -0.538 60.752 61.300 -0.016 0.000 1.068 106 I CB 2.237 40.170 38.000 -0.112 0.000 1.251 106 I HN 0.165 nan 8.210 nan 0.000 0.424 107 E N 5.221 125.343 120.200 -0.129 0.000 2.180 107 E HA 0.282 3.223 4.350 -2.349 0.000 0.283 107 E C -1.341 175.123 176.600 -0.226 0.000 1.061 107 E CA -0.249 56.084 56.400 -0.112 0.000 0.861 107 E CB 0.719 30.366 29.700 -0.089 0.000 1.056 107 E HN 0.223 nan 8.360 nan 0.000 0.407 108 F N 2.774 122.571 119.950 -0.255 0.000 2.408 108 F HA 0.323 3.458 4.527 -2.319 0.000 0.344 108 F C -0.194 175.435 175.800 -0.286 0.000 1.112 108 F CA -0.359 57.518 58.000 -0.205 0.000 1.096 108 F CB 0.512 39.422 39.000 -0.149 0.000 1.129 108 F HN 0.372 nan 8.300 nan 0.000 0.486 109 Y N 0.434 120.675 120.300 -0.099 0.000 2.562 109 Y HA 0.701 3.841 4.550 -2.350 0.000 0.343 109 Y C 0.546 176.397 175.900 -0.081 0.000 1.025 109 Y CA -1.184 56.828 58.100 -0.148 0.000 1.082 109 Y CB 2.048 40.314 38.460 -0.324 0.000 1.264 109 Y HN 0.651 nan 8.280 nan 0.000 0.478 110 G N -0.222 108.635 108.800 0.095 0.000 2.537 110 G HA2 0.454 3.005 3.960 -2.349 0.000 0.323 110 G HA3 0.454 3.005 3.960 -2.349 0.000 0.323 110 G C -1.526 173.336 174.900 -0.063 0.000 1.207 110 G CA -0.491 44.755 45.100 0.244 0.000 0.976 110 G HN 0.543 nan 8.290 nan 0.000 0.487 111 D N -0.327 120.361 120.400 0.479 0.000 3.118 111 D HA 0.090 3.321 4.640 -2.349 0.000 0.286 111 D C 1.066 177.844 176.300 0.796 0.000 1.255 111 D CA -0.738 53.613 54.000 0.585 0.000 0.748 111 D CB -0.227 40.787 40.800 0.358 0.000 1.332 111 D HN 0.172 nan 8.370 nan 0.000 0.575 112 F N 0.181 120.685 119.950 0.923 0.000 2.192 112 F HA -0.059 3.058 4.527 -2.351 0.000 0.301 112 F C 1.348 177.288 175.800 0.233 0.000 1.079 112 F CA 1.117 59.298 58.000 0.302 0.000 1.303 112 F CB -0.436 38.544 39.000 -0.032 0.000 1.024 112 F HN -0.020 nan 8.300 nan 0.000 0.494 113 D N 0.591 120.597 120.400 -0.656 0.000 2.117 113 D HA 0.013 3.244 4.640 -2.349 0.000 0.198 113 D C 2.388 178.633 176.300 -0.090 0.000 0.982 113 D CA 2.093 55.781 54.000 -0.519 0.000 0.828 113 D CB -0.791 39.833 40.800 -0.293 0.000 0.967 113 D HN 0.555 nan 8.370 nan 0.000 0.464 114 G N -0.298 108.562 108.800 0.100 0.000 2.176 114 G HA2 -0.343 2.207 3.960 -2.349 0.000 0.253 114 G HA3 -0.343 2.207 3.960 -2.349 0.000 0.253 114 G C 1.297 176.289 174.900 0.153 0.000 0.979 114 G CA 1.286 46.481 45.100 0.158 0.000 0.641 114 G HN 0.440 nan 8.290 nan 0.000 0.530 115 S N -0.366 115.405 115.700 0.118 0.000 2.383 115 S HA -0.043 3.017 4.470 -2.349 0.000 0.229 115 S C 1.972 176.632 174.600 0.100 0.000 1.030 115 S CA 1.729 59.981 58.200 0.087 0.000 1.002 115 S CB -0.398 62.855 63.200 0.088 0.000 0.829 115 S HN 1.031 nan 8.310 nan 0.000 0.467 116 F N 2.994 122.948 119.950 0.005 0.000 2.069 116 F HA -0.078 3.007 4.527 -2.403 0.000 0.298 116 F C 2.259 177.962 175.800 -0.161 0.000 1.113 116 F CA 1.931 59.868 58.000 -0.105 0.000 1.214 116 F CB -0.885 38.011 39.000 -0.174 0.000 0.978 116 F HN 0.238 nan 8.300 nan 0.000 0.474 117 H N -0.541 118.478 119.070 -0.084 0.000 2.423 117 H HA -0.060 3.048 4.556 -2.414 0.000 0.297 117 H C 2.205 177.386 175.328 -0.245 0.000 1.075 117 H CA 1.620 57.528 56.048 -0.234 0.000 1.342 117 H CB -0.266 29.477 29.762 -0.032 0.000 1.395 117 H HN 0.232 nan 8.280 nan 0.000 0.530 118 K N 0.648 121.028 120.400 -0.034 0.000 2.097 118 K HA -0.139 2.772 4.320 -2.349 0.000 0.206 118 K C 2.180 178.697 176.600 -0.138 0.000 1.049 118 K CA 1.387 57.635 56.287 -0.066 0.000 0.933 118 K CB 0.039 32.522 32.500 -0.028 0.000 0.717 118 K HN 0.378 nan 8.250 nan 0.000 0.442 119 S N 0.077 115.660 115.700 -0.195 0.000 2.481 119 S HA -0.040 3.021 4.470 -2.349 0.000 0.231 119 S C 1.571 175.992 174.600 -0.298 0.000 0.996 119 S CA 0.580 58.647 58.200 -0.222 0.000 0.942 119 S CB -0.117 62.949 63.200 -0.224 0.000 0.768 119 S HN 0.323 nan 8.310 nan 0.000 0.520 120 L N 0.345 121.329 121.223 -0.399 0.000 2.693 120 L HA 0.382 3.313 4.340 -2.349 0.000 0.235 120 L C 0.153 176.825 176.870 -0.330 0.000 1.127 120 L CA -0.028 54.550 54.840 -0.436 0.000 0.914 120 L CB -0.462 41.184 42.059 -0.688 0.000 1.193 120 L HN 0.221 nan 8.230 nan 0.000 0.502 121 E N 0.864 120.918 120.200 -0.244 0.000 2.416 121 E HA -0.208 2.733 4.350 -2.349 0.000 0.249 121 E C 0.240 176.731 176.600 -0.180 0.000 1.124 121 E CA 0.179 56.476 56.400 -0.171 0.000 0.732 121 E CB -1.450 28.163 29.700 -0.144 0.000 1.286 121 E HN 0.475 nan 8.360 nan 0.000 0.394 122 L N 0.719 121.823 121.223 -0.197 0.000 3.062 122 L HA 0.145 3.076 4.340 -2.349 0.000 0.255 122 L C 0.820 177.657 176.870 -0.056 0.000 1.274 122 L CA 0.128 54.857 54.840 -0.186 0.000 1.047 122 L CB 0.210 42.025 42.059 -0.408 0.000 1.402 122 L HN 0.128 nan 8.230 nan 0.000 0.550 123 T N -3.545 110.982 114.554 -0.044 0.000 2.895 123 T HA 0.554 3.494 4.350 -2.349 0.000 0.283 123 T C -0.148 174.536 174.700 -0.026 0.000 1.014 123 T CA -0.559 61.523 62.100 -0.030 0.000 1.037 123 T CB 2.727 71.586 68.868 -0.015 0.000 1.006 123 T HN -0.012 nan 8.240 nan 0.000 0.468 124 T N 0.822 115.366 114.554 -0.017 0.000 2.916 124 T HA 0.378 3.319 4.350 -2.349 0.000 0.305 124 T C -1.760 172.938 174.700 -0.004 0.000 1.119 124 T CA -0.688 61.408 62.100 -0.007 0.000 1.008 124 T CB 1.830 70.701 68.868 0.005 0.000 1.129 124 T HN 0.768 nan 8.240 nan 0.000 0.480 125 D N 3.352 123.752 120.400 -0.001 0.000 2.339 125 D HA 0.250 3.481 4.640 -2.349 0.000 0.241 125 D C 0.268 176.571 176.300 0.006 0.000 1.183 125 D CA -0.229 53.772 54.000 0.002 0.000 0.859 125 D CB 0.338 41.139 40.800 0.001 0.000 1.067 125 D HN 0.483 nan 8.370 nan 0.000 0.484 126 L N 3.257 124.484 121.223 0.007 0.000 3.094 126 L HA 0.153 3.083 4.340 -2.349 0.000 0.254 126 L C 1.553 178.430 176.870 0.011 0.000 1.298 126 L CA -0.251 54.595 54.840 0.010 0.000 1.050 126 L CB 0.215 42.281 42.059 0.011 0.000 1.420 126 L HN 0.230 nan 8.230 nan 0.000 0.548 127 S N 0.705 116.411 115.700 0.009 0.000 2.423 127 S HA -0.108 2.953 4.470 -2.349 0.000 0.231 127 S C 2.229 176.835 174.600 0.010 0.000 1.014 127 S CA 1.188 59.394 58.200 0.010 0.000 0.965 127 S CB 0.175 63.380 63.200 0.008 0.000 0.785 127 S HN 0.609 nan 8.310 nan 0.000 0.495 128 A N 1.346 124.173 122.820 0.010 0.000 1.969 128 A HA 0.122 3.033 4.320 -2.349 0.000 0.218 128 A C 2.122 179.714 177.584 0.012 0.000 1.169 128 A CA 1.443 53.487 52.037 0.011 0.000 0.635 128 A CB -0.918 18.089 19.000 0.011 0.000 0.810 128 A HN 0.510 nan 8.150 nan 0.000 0.445 129 G N -1.524 107.284 108.800 0.014 0.000 2.985 129 G HA2 0.340 2.890 3.960 -2.349 0.000 0.209 129 G HA3 0.340 2.890 3.960 -2.349 0.000 0.209 129 G C 0.641 175.550 174.900 0.015 0.000 1.165 129 G CA 0.442 45.551 45.100 0.015 0.000 0.776 129 G HN 0.670 nan 8.290 nan 0.000 0.541 130 L N -1.933 119.298 121.223 0.013 0.000 4.613 130 L HA -0.137 2.793 4.340 -2.349 0.000 0.409 130 L C -0.129 176.750 176.870 0.015 0.000 1.100 130 L CA 0.006 54.854 54.840 0.014 0.000 1.029 130 L CB -1.953 40.114 42.059 0.013 0.000 2.137 130 L HN 0.146 nan 8.230 nan 0.000 0.713 131 L N -0.552 120.680 121.223 0.014 0.000 2.334 131 L HA 0.728 3.659 4.340 -2.349 0.000 0.276 131 L C 1.415 178.294 176.870 0.015 0.000 1.014 131 L CA -0.030 54.819 54.840 0.015 0.000 0.815 131 L CB 1.489 43.554 42.059 0.010 0.000 1.268 131 L HN 0.040 nan 8.230 nan 0.000 0.428 132 G N 2.183 110.994 108.800 0.019 0.000 2.522 132 G HA2 0.162 2.713 3.960 -2.349 0.000 0.223 132 G HA3 0.162 2.713 3.960 -2.349 0.000 0.223 132 G C 0.252 175.160 174.900 0.012 0.000 1.565 132 G CA -0.593 44.518 45.100 0.018 0.000 1.053 132 G HN 0.328 nan 8.290 nan 0.000 0.547 133 I N 1.678 122.255 120.570 0.012 0.000 2.452 133 I HA 0.295 3.056 4.170 -2.349 0.000 0.287 133 I C 0.555 176.673 176.117 0.000 0.000 1.079 133 I CA 0.204 61.507 61.300 0.004 0.000 1.387 133 I CB 0.325 38.327 38.000 0.004 0.000 1.404 133 I HN 0.312 nan 8.210 nan 0.000 0.522 134 R N 3.625 124.118 120.500 -0.012 0.000 3.018 134 R HA 0.532 3.463 4.340 -2.349 0.000 0.243 134 R C -0.111 176.144 176.300 -0.075 0.000 1.315 134 R CA -0.727 55.352 56.100 -0.035 0.000 1.039 134 R CB 1.268 31.555 30.300 -0.021 0.000 1.315 134 R HN 0.639 nan 8.270 nan 0.000 0.492 135 S N -0.319 115.290 115.700 -0.152 0.000 2.672 135 S HA 0.314 3.375 4.470 -2.349 0.000 0.276 135 S C 0.026 174.639 174.600 0.021 0.000 1.207 135 S CA -0.683 57.398 58.200 -0.198 0.000 1.002 135 S CB 1.226 64.044 63.200 -0.637 0.000 0.998 135 S HN 0.363 nan 8.310 nan 0.000 0.542 136 E N 0.370 120.640 120.200 0.116 0.000 2.351 136 E HA 0.218 3.158 4.350 -2.349 0.000 0.255 136 E C -0.185 176.635 176.600 0.366 0.000 1.188 136 E CA -0.660 55.847 56.400 0.178 0.000 0.940 136 E CB 0.571 30.350 29.700 0.132 0.000 1.094 136 E HN 0.625 nan 8.360 nan 0.000 0.474 137 R N 1.952 122.635 120.500 0.304 0.000 2.202 137 R HA 0.160 3.091 4.340 -2.349 0.000 0.334 137 R C -0.950 175.617 176.300 0.445 0.000 1.036 137 R CA -0.355 55.950 56.100 0.342 0.000 0.878 137 R CB 0.422 30.831 30.300 0.181 0.000 1.067 137 R HN 0.479 nan 8.270 nan 0.000 0.457 138 W N 1.807 123.262 121.300 0.258 0.000 3.038 138 W HA 0.605 5.428 4.660 0.272 0.000 0.347 138 W C -1.747 174.966 176.519 0.324 0.000 1.219 138 W CA -1.205 56.283 57.345 0.238 0.000 1.142 138 W CB 0.698 30.265 29.460 0.178 0.000 1.484 138 W HN 0.598 nan 8.180 nan 0.000 0.586 139 S N 0.708 116.606 115.700 0.331 0.000 2.550 139 S HA 0.891 3.952 4.470 -2.349 0.000 0.270 139 S C -1.253 173.543 174.600 0.327 0.000 1.145 139 S CA -0.319 57.978 58.200 0.161 0.000 0.852 139 S CB 1.716 65.097 63.200 0.300 0.000 1.119 139 S HN 1.670 nan 8.310 nan 0.000 0.465 140 A N 1.071 124.049 122.820 0.263 0.000 2.605 140 A HA 0.689 3.600 4.320 -2.349 0.000 0.294 140 A C -2.208 175.582 177.584 0.344 0.000 1.062 140 A CA -0.678 51.572 52.037 0.355 0.000 0.682 140 A CB 1.106 20.399 19.000 0.488 0.000 1.278 140 A HN 1.483 nan 8.150 nan 0.000 0.410 141 Y N 1.843 122.253 120.300 0.184 0.000 2.334 141 Y HA 0.602 3.734 4.550 -2.364 0.000 0.336 141 Y C -1.075 174.916 175.900 0.151 0.000 0.960 141 Y CA -1.131 57.065 58.100 0.160 0.000 1.164 141 Y CB 1.423 39.975 38.460 0.153 0.000 1.155 141 Y HN 0.516 nan 8.280 nan 0.000 0.478 142 V N 7.198 127.054 119.914 -0.096 0.000 2.409 142 V HA 0.440 3.151 4.120 -2.349 0.000 0.291 142 V C -0.736 175.213 176.094 -0.241 0.000 1.020 142 V CA -1.018 61.208 62.300 -0.123 0.000 0.848 142 V CB 1.440 33.319 31.823 0.093 0.000 0.990 142 V HN 0.544 nan 8.190 nan 0.000 0.430 143 V N 3.653 123.398 119.914 -0.281 0.000 2.347 143 V HA 0.368 3.078 4.120 -2.349 0.000 0.280 143 V C 0.501 176.552 176.094 -0.073 0.000 1.021 143 V CA -0.257 61.919 62.300 -0.206 0.000 0.847 143 V CB 0.992 32.678 31.823 -0.229 0.000 0.990 143 V HN 1.094 nan 8.190 nan 0.000 0.444 144 D N 4.581 124.973 120.400 -0.013 0.000 2.686 144 D HA -0.190 3.041 4.640 -2.349 0.000 0.235 144 D C 1.276 177.581 176.300 0.010 0.000 1.160 144 D CA 1.942 55.950 54.000 0.014 0.000 0.645 144 D CB -1.045 39.753 40.800 -0.002 0.000 1.039 144 D HN 1.409 nan 8.370 nan 0.000 0.423 145 G N -0.559 108.259 108.800 0.030 0.000 2.205 145 G HA2 -0.356 2.195 3.960 -2.349 0.000 0.261 145 G HA3 -0.356 2.195 3.960 -2.349 0.000 0.261 145 G C 0.351 175.171 174.900 -0.133 0.000 0.980 145 G CA 0.593 45.650 45.100 -0.072 0.000 0.632 145 G HN 0.595 nan 8.290 nan 0.000 0.533 146 K N 0.591 120.934 120.400 -0.095 0.000 2.183 146 K HA 0.539 3.450 4.320 -2.349 0.000 0.274 146 K C 0.138 176.679 176.600 -0.097 0.000 1.009 146 K CA -0.730 55.500 56.287 -0.094 0.000 0.888 146 K CB 2.571 35.031 32.500 -0.066 0.000 1.078 146 K HN 0.012 nan 8.250 nan 0.000 0.459 147 V N 5.392 125.257 119.914 -0.081 0.000 2.397 147 V HA -0.002 2.709 4.120 -2.349 0.000 0.262 147 V C 1.072 177.165 176.094 -0.002 0.000 1.047 147 V CA 0.147 62.425 62.300 -0.037 0.000 1.003 147 V CB 0.343 32.149 31.823 -0.029 0.000 1.037 147 V HN 0.660 nan 8.190 nan 0.000 0.480 148 K N 3.382 123.790 120.400 0.013 0.000 2.262 148 K HA 0.337 3.247 4.320 -2.349 0.000 0.200 148 K C 0.618 177.306 176.600 0.146 0.000 1.049 148 K CA 0.748 57.079 56.287 0.074 0.000 0.979 148 K CB 0.579 33.136 32.500 0.094 0.000 0.773 148 K HN 0.688 nan 8.250 nan 0.000 0.474 149 A N 1.093 124.027 122.820 0.189 0.000 2.459 149 A HA 0.597 3.508 4.320 -2.349 0.000 0.296 149 A C -1.778 175.929 177.584 0.205 0.000 1.039 149 A CA -0.733 51.423 52.037 0.198 0.000 0.698 149 A CB 1.310 20.457 19.000 0.246 0.000 1.261 149 A HN 0.084 nan 8.150 nan 0.000 0.405 150 L N 2.264 123.588 121.223 0.170 0.000 2.410 150 L HA 0.696 3.627 4.340 -2.349 0.000 0.270 150 L C -1.510 175.473 176.870 0.188 0.000 0.983 150 L CA -0.343 54.614 54.840 0.195 0.000 0.822 150 L CB 2.016 44.149 42.059 0.124 0.000 1.285 150 L HN 0.667 nan 8.230 nan 0.000 0.409 151 N N 4.354 123.205 118.700 0.252 0.000 2.461 151 N HA 0.532 3.863 4.740 -2.349 0.000 0.284 151 N C -1.629 174.043 175.510 0.271 0.000 1.049 151 N CA -0.300 52.881 53.050 0.219 0.000 0.889 151 N CB 2.715 41.328 38.487 0.209 0.000 1.365 151 N HN 0.337 nan 8.380 nan 0.000 0.499 152 V N 1.993 122.024 119.914 0.196 0.000 2.407 152 V HA 0.210 2.920 4.120 -2.349 0.000 0.291 152 V C 0.242 176.420 176.094 0.140 0.000 1.018 152 V CA -0.879 61.542 62.300 0.203 0.000 0.842 152 V CB 1.875 33.772 31.823 0.122 0.000 0.996 152 V HN 0.440 nan 8.190 nan 0.000 0.426 153 E N 2.693 122.981 120.200 0.146 0.000 2.437 153 E HA -0.040 2.901 4.350 -2.349 0.000 0.263 153 E C 1.027 177.669 176.600 0.070 0.000 1.030 153 E CA 0.191 56.644 56.400 0.089 0.000 0.934 153 E CB 1.146 30.890 29.700 0.074 0.000 0.943 153 E HN 0.831 nan 8.360 nan 0.000 0.444 154 E N 1.149 121.378 120.200 0.048 0.000 2.152 154 E HA -0.096 2.845 4.350 -2.349 0.000 0.192 154 E C 0.084 176.705 176.600 0.035 0.000 0.983 154 E CA 0.474 56.896 56.400 0.037 0.000 0.818 154 E CB 0.362 30.079 29.700 0.028 0.000 0.758 154 E HN 0.214 nan 8.360 nan 0.000 0.467 155 S N -0.058 115.663 115.700 0.036 0.000 2.594 155 S HA 0.274 3.335 4.470 -2.349 0.000 0.296 155 S C -2.106 172.519 174.600 0.042 0.000 1.124 155 S CA -1.758 56.462 58.200 0.034 0.000 1.011 155 S CB 1.664 64.880 63.200 0.026 0.000 1.016 155 S HN -0.052 nan 8.310 nan 0.000 0.485 156 P HA -0.143 nan 4.420 nan 0.000 0.219 156 P C 1.081 178.411 177.300 0.051 0.000 1.144 156 P CA 1.247 64.384 63.100 0.062 0.000 0.806 156 P CB -0.154 31.582 31.700 0.060 0.000 0.771 157 S N -2.775 112.948 115.700 0.039 0.000 2.558 157 S HA 0.043 3.103 4.470 -2.349 0.000 0.217 157 S C 0.618 175.232 174.600 0.022 0.000 0.975 157 S CA -0.216 58.005 58.200 0.035 0.000 0.912 157 S CB -0.487 62.733 63.200 0.033 0.000 0.776 157 S HN -0.000 nan 8.310 nan 0.000 0.526 158 D N 1.288 121.697 120.400 0.014 0.000 2.225 158 D HA 0.456 3.686 4.640 -2.349 0.000 0.249 158 D C -0.448 175.830 176.300 -0.037 0.000 1.052 158 D CA -0.408 53.592 54.000 -0.001 0.000 0.909 158 D CB 1.918 42.723 40.800 0.008 0.000 1.186 158 D HN 0.007 nan 8.370 nan 0.000 0.431 159 V N 2.774 122.656 119.914 -0.053 0.000 2.572 159 V HA 0.138 2.849 4.120 -2.349 0.000 0.274 159 V C 1.121 177.179 176.094 -0.059 0.000 1.075 159 V CA -0.326 61.903 62.300 -0.118 0.000 1.237 159 V CB 0.252 31.995 31.823 -0.132 0.000 1.517 159 V HN 0.417 nan 8.190 nan 0.000 0.616 160 K N 0.913 121.297 120.400 -0.027 0.000 2.202 160 K HA 0.086 2.997 4.320 -2.349 0.000 0.201 160 K C 1.593 178.197 176.600 0.007 0.000 1.051 160 K CA 1.355 57.638 56.287 -0.006 0.000 0.977 160 K CB 0.559 33.062 32.500 0.006 0.000 0.792 160 K HN 0.548 nan 8.250 nan 0.000 0.469 161 V N -2.136 117.792 119.914 0.024 0.000 3.548 161 V HA 0.117 2.828 4.120 -2.349 0.000 0.279 161 V C 1.361 177.511 176.094 0.093 0.000 1.446 161 V CA 0.412 62.744 62.300 0.054 0.000 1.023 161 V CB 0.745 32.609 31.823 0.069 0.000 0.820 161 V HN 0.153 nan 8.190 nan 0.000 0.438 162 S N 0.663 116.420 115.700 0.094 0.000 2.577 162 S HA 0.407 3.468 4.470 -2.349 0.000 0.219 162 S C 1.164 175.932 174.600 0.280 0.000 0.962 162 S CA 0.328 58.651 58.200 0.205 0.000 0.921 162 S CB -0.299 63.042 63.200 0.236 0.000 0.789 162 S HN 0.925 nan 8.310 nan 0.000 0.497 163 G N 0.558 109.421 108.800 0.104 0.000 2.636 163 G HA2 0.492 3.043 3.960 -2.349 0.000 0.246 163 G HA3 0.492 3.043 3.960 -2.349 0.000 0.246 163 G C 1.044 175.828 174.900 -0.194 0.000 1.216 163 G CA -0.279 44.834 45.100 0.021 0.000 0.854 163 G HN 0.427 nan 8.290 nan 0.000 0.572 164 A N 0.496 122.866 122.820 -0.750 0.000 1.902 164 A HA -0.052 2.859 4.320 -2.349 0.000 0.217 164 A C 2.174 179.557 177.584 -0.336 0.000 1.181 164 A CA 2.176 53.594 52.037 -1.031 0.000 0.623 164 A CB -0.450 17.796 19.000 -1.257 0.000 0.818 164 A HN 0.666 nan 8.150 nan 0.000 0.443 165 E N -0.211 119.834 120.200 -0.259 0.000 2.070 165 E HA -0.137 2.804 4.350 -2.349 0.000 0.197 165 E C 1.998 178.529 176.600 -0.114 0.000 1.004 165 E CA 1.938 58.236 56.400 -0.171 0.000 0.805 165 E CB -0.885 28.743 29.700 -0.120 0.000 0.744 165 E HN 0.569 nan 8.360 nan 0.000 0.451 166 T N 0.900 115.415 114.554 -0.065 0.000 2.639 166 T HA -0.121 2.820 4.350 -2.349 0.000 0.261 166 T C 1.906 176.616 174.700 0.017 0.000 1.053 166 T CA 1.114 63.206 62.100 -0.012 0.000 1.158 166 T CB -0.428 68.455 68.868 0.025 0.000 0.863 166 T HN 0.087 nan 8.240 nan 0.000 0.413 167 I N 1.261 121.880 120.570 0.082 0.000 2.315 167 I HA -0.132 2.629 4.170 -2.349 0.000 0.251 167 I C 1.990 178.158 176.117 0.085 0.000 1.125 167 I CA 0.978 62.369 61.300 0.151 0.000 1.392 167 I CB -0.418 37.764 38.000 0.305 0.000 1.065 167 I HN 0.118 nan 8.210 nan 0.000 0.424 168 L N 0.772 121.993 121.223 -0.003 0.000 2.046 168 L HA -0.015 2.916 4.340 -2.349 0.000 0.208 168 L C 2.284 179.049 176.870 -0.176 0.000 1.077 168 L CA 2.186 56.890 54.840 -0.225 0.000 0.747 168 L CB -1.587 40.181 42.059 -0.485 0.000 0.896 168 L HN 0.305 nan 8.230 nan 0.000 0.432 169 G N -1.844 106.887 108.800 -0.115 0.000 2.776 169 G HA2 -0.139 2.412 3.960 -2.349 0.000 0.209 169 G HA3 -0.139 2.412 3.960 -2.349 0.000 0.209 169 G C 1.256 176.123 174.900 -0.056 0.000 1.145 169 G CA 0.408 45.456 45.100 -0.086 0.000 0.791 169 G HN 0.576 nan 8.290 nan 0.000 0.530 170 Q N -0.663 119.109 119.800 -0.047 0.000 2.352 170 Q HA 0.307 3.238 4.340 -2.349 0.000 0.212 170 Q C 0.847 176.809 176.000 -0.063 0.000 0.888 170 Q CA -0.262 55.532 55.803 -0.015 0.000 0.934 170 Q CB 0.800 29.565 28.738 0.045 0.000 1.093 170 Q HN 0.432 nan 8.270 nan 0.000 0.523 171 I N 0.000 120.453 120.570 -0.196 0.000 2.984 171 I HA 0.000 2.761 4.170 -2.349 0.000 0.288 171 I CA 0.000 61.074 61.300 -0.377 0.000 1.566 171 I CB 0.000 37.652 38.000 -0.580 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494