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 1g4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PATLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.451 174.700 -0.414 0.000 1.109 1 T CA 0.000 61.928 62.100 -0.287 0.000 1.349 1 T CB 0.000 68.620 68.868 -0.413 0.000 0.612 2 V N 2.506 122.188 119.914 -0.387 0.000 2.408 2 V HA 0.655 4.772 4.120 -0.004 0.000 0.267 2 V C 0.662 176.374 176.094 -0.637 0.000 1.047 2 V CA -0.432 61.580 62.300 -0.481 0.000 0.937 2 V CB 0.741 32.301 31.823 -0.439 0.000 0.999 2 V HN 1.085 nan 8.190 nan 0.000 0.472 3 A N 5.474 127.915 122.820 -0.632 0.000 2.290 3 A HA 0.755 5.073 4.320 -0.004 0.000 0.310 3 A C -1.041 176.263 177.584 -0.468 0.000 1.202 3 A CA -0.393 51.379 52.037 -0.442 0.000 0.837 3 A CB 0.341 19.208 19.000 -0.222 0.000 1.139 3 A HN 0.726 nan 8.150 nan 0.000 0.509 4 Y N 1.885 122.152 120.300 -0.056 0.000 2.331 4 Y HA 0.543 5.090 4.550 -0.005 0.000 0.338 4 Y C 0.016 175.912 175.900 -0.008 0.000 0.976 4 Y CA -0.233 57.842 58.100 -0.041 0.000 1.137 4 Y CB 1.334 39.756 38.460 -0.064 0.000 1.172 4 Y HN 0.477 nan 8.280 nan 0.000 0.478 5 I N 3.190 123.827 120.570 0.111 0.000 2.433 5 I HA 0.614 4.781 4.170 -0.004 0.000 0.292 5 I C -0.263 175.888 176.117 0.058 0.000 1.001 5 I CA -0.949 60.390 61.300 0.066 0.000 1.119 5 I CB 1.691 39.712 38.000 0.036 0.000 1.289 5 I HN 0.667 nan 8.210 nan 0.000 0.438 6 A N 7.709 130.544 122.820 0.024 0.000 2.301 6 A HA 0.797 5.114 4.320 -0.004 0.000 0.298 6 A C -0.500 177.094 177.584 0.017 0.000 1.185 6 A CA -0.310 51.740 52.037 0.023 0.000 0.830 6 A CB 0.314 19.309 19.000 -0.008 0.000 1.112 6 A HN 0.669 nan 8.150 nan 0.000 0.508 7 I N 1.849 122.436 120.570 0.029 0.000 2.433 7 I HA 0.624 4.791 4.170 -0.004 0.000 0.292 7 I C 0.532 176.647 176.117 -0.002 0.000 1.001 7 I CA -0.360 60.937 61.300 -0.004 0.000 1.119 7 I CB 2.411 40.388 38.000 -0.039 0.000 1.289 7 I HN 0.724 nan 8.210 nan 0.000 0.438 8 G N 2.760 111.561 108.800 0.001 0.000 2.682 8 G HA2 0.612 4.569 3.960 -0.004 0.000 0.300 8 G HA3 0.612 4.569 3.960 -0.004 0.000 0.300 8 G C -1.682 173.274 174.900 0.093 0.000 1.391 8 G CA -0.467 44.664 45.100 0.052 0.000 0.990 8 G HN 0.493 nan 8.290 nan 0.000 0.501 9 S N 0.260 116.015 115.700 0.092 0.000 2.543 9 S HA 0.522 4.990 4.470 -0.004 0.000 0.271 9 S C -0.652 173.745 174.600 -0.338 0.000 1.148 9 S CA -0.714 57.431 58.200 -0.090 0.000 0.914 9 S CB 1.219 64.309 63.200 -0.182 0.000 1.096 9 S HN 0.999 nan 8.310 nan 0.000 0.471 10 N N 4.653 122.990 118.700 -0.604 0.000 2.466 10 N HA 0.302 5.040 4.740 -0.004 0.000 0.272 10 N C -0.893 174.422 175.510 -0.324 0.000 1.455 10 N CA -0.206 52.486 53.050 -0.597 0.000 0.875 10 N CB -0.137 37.707 38.487 -1.071 0.000 1.372 10 N HN 0.483 nan 8.380 nan 0.000 0.492 11 L N -0.487 120.602 121.223 -0.224 0.000 2.415 11 L HA 0.707 5.045 4.340 -0.004 0.000 0.256 11 L C -0.087 176.724 176.870 -0.099 0.000 1.010 11 L CA -1.096 53.660 54.840 -0.140 0.000 0.826 11 L CB 2.086 44.064 42.059 -0.135 0.000 1.405 11 L HN 0.080 nan 8.230 nan 0.000 0.410 12 A N 1.599 124.378 122.820 -0.067 0.000 2.687 12 A HA -0.152 4.165 4.320 -0.004 0.000 0.299 12 A C 0.455 178.013 177.584 -0.044 0.000 1.497 12 A CA 0.890 52.897 52.037 -0.049 0.000 0.751 12 A CB -1.816 17.152 19.000 -0.053 0.000 1.048 12 A HN 0.980 nan 8.150 nan 0.000 0.464 13 S N -2.620 113.065 115.700 -0.026 0.000 3.688 13 S HA -0.094 4.373 4.470 -0.004 0.000 0.561 13 S C -0.945 173.620 174.600 -0.057 0.000 0.708 13 S CA 0.355 58.551 58.200 -0.006 0.000 1.405 13 S CB -0.670 62.530 63.200 -0.000 0.000 0.887 13 S HN 0.640 nan 8.310 nan 0.000 0.801 14 P HA -0.115 nan 4.420 nan 0.000 0.217 14 P C 1.650 178.738 177.300 -0.353 0.000 1.148 14 P CA 0.513 63.455 63.100 -0.262 0.000 0.828 14 P CB 0.166 31.620 31.700 -0.409 0.000 0.783 15 L N -0.183 120.884 121.223 -0.259 0.000 2.083 15 L HA -0.141 4.196 4.340 -0.004 0.000 0.209 15 L C 2.125 178.907 176.870 -0.147 0.000 1.083 15 L CA 1.976 56.675 54.840 -0.236 0.000 0.752 15 L CB -1.052 41.009 42.059 0.003 0.000 0.899 15 L HN -0.117 nan 8.230 nan 0.000 0.433 16 E N -0.597 119.551 120.200 -0.087 0.000 2.072 16 E HA -0.189 4.159 4.350 -0.004 0.000 0.191 16 E C 2.117 178.659 176.600 -0.097 0.000 0.985 16 E CA 0.986 57.348 56.400 -0.063 0.000 0.801 16 E CB -0.073 29.605 29.700 -0.037 0.000 0.750 16 E HN 0.607 nan 8.360 nan 0.000 0.452 17 Q N 0.319 120.039 119.800 -0.132 0.000 2.079 17 Q HA -0.085 4.253 4.340 -0.004 0.000 0.200 17 Q C 2.361 178.261 176.000 -0.167 0.000 0.974 17 Q CA 0.722 56.445 55.803 -0.134 0.000 0.840 17 Q CB -0.806 27.848 28.738 -0.140 0.000 0.898 17 Q HN 0.181 nan 8.270 nan 0.000 0.430 18 V N 1.956 121.708 119.914 -0.270 0.000 2.427 18 V HA -0.205 3.912 4.120 -0.004 0.000 0.248 18 V C 1.863 177.837 176.094 -0.201 0.000 1.051 18 V CA 1.570 63.673 62.300 -0.328 0.000 1.048 18 V CB -0.339 31.068 31.823 -0.692 0.000 0.666 18 V HN 0.334 nan 8.190 nan 0.000 0.456 19 N N 0.328 118.942 118.700 -0.144 0.000 2.188 19 N HA -0.066 4.671 4.740 -0.004 0.000 0.184 19 N C 1.864 177.355 175.510 -0.031 0.000 1.018 19 N CA 1.556 54.586 53.050 -0.034 0.000 0.858 19 N CB -0.232 38.258 38.487 0.006 0.000 0.989 19 N HN 0.578 nan 8.380 nan 0.000 0.426 20 A N 1.035 123.827 122.820 -0.047 0.000 1.930 20 A HA 0.032 4.349 4.320 -0.004 0.000 0.217 20 A C 2.356 179.920 177.584 -0.034 0.000 1.175 20 A CA 1.741 53.758 52.037 -0.034 0.000 0.627 20 A CB -0.645 18.333 19.000 -0.037 0.000 0.815 20 A HN 0.316 nan 8.150 nan 0.000 0.443 21 A N -0.317 122.473 122.820 -0.050 0.000 1.933 21 A HA -0.020 4.298 4.320 -0.004 0.000 0.218 21 A C 2.155 179.721 177.584 -0.029 0.000 1.175 21 A CA 1.428 53.440 52.037 -0.041 0.000 0.628 21 A CB -0.550 18.414 19.000 -0.060 0.000 0.814 21 A HN 0.467 nan 8.150 nan 0.000 0.444 22 L N -0.534 120.672 121.223 -0.028 0.000 2.093 22 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 22 L C 2.662 179.522 176.870 -0.016 0.000 1.085 22 L CA 1.867 56.700 54.840 -0.011 0.000 0.755 22 L CB -0.357 41.715 42.059 0.021 0.000 0.904 22 L HN 0.501 nan 8.230 nan 0.000 0.435 23 K N 0.546 120.938 120.400 -0.013 0.000 2.057 23 K HA -0.193 4.124 4.320 -0.004 0.000 0.207 23 K C 2.102 178.693 176.600 -0.016 0.000 1.049 23 K CA 1.412 57.691 56.287 -0.013 0.000 0.931 23 K CB -0.078 32.417 32.500 -0.008 0.000 0.714 23 K HN 0.248 nan 8.250 nan 0.000 0.440 24 A N 1.626 124.438 122.820 -0.013 0.000 1.902 24 A HA -0.114 4.203 4.320 -0.004 0.000 0.217 24 A C 2.188 179.763 177.584 -0.015 0.000 1.181 24 A CA 1.253 53.285 52.037 -0.007 0.000 0.623 24 A CB -0.601 18.399 19.000 -0.000 0.000 0.818 24 A HN 0.343 nan 8.150 nan 0.000 0.443 25 L N -0.743 120.467 121.223 -0.020 0.000 2.046 25 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 25 L C 2.771 179.608 176.870 -0.055 0.000 1.077 25 L CA 1.073 55.894 54.840 -0.031 0.000 0.747 25 L CB -0.675 41.368 42.059 -0.028 0.000 0.896 25 L HN 0.506 nan 8.230 nan 0.000 0.432 26 G N -0.906 107.862 108.800 -0.054 0.000 2.470 26 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.220 26 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.220 26 G C 1.013 175.883 174.900 -0.049 0.000 1.121 26 G CA 0.648 45.709 45.100 -0.066 0.000 0.766 26 G HN 0.310 nan 8.290 nan 0.000 0.553 27 D N 0.105 120.479 120.400 -0.043 0.000 2.348 27 D HA 0.098 4.736 4.640 -0.004 0.000 0.211 27 D C 1.172 177.429 176.300 -0.072 0.000 0.998 27 D CA -0.248 53.730 54.000 -0.037 0.000 0.873 27 D CB 0.251 41.040 40.800 -0.018 0.000 0.925 27 D HN 0.278 nan 8.370 nan 0.000 0.524 28 I N 3.489 123.986 120.570 -0.122 0.000 2.752 28 I HA -0.038 4.130 4.170 -0.004 0.000 0.289 28 I C -1.807 174.180 176.117 -0.217 0.000 1.197 28 I CA -1.163 59.974 61.300 -0.272 0.000 1.432 28 I CB 0.219 38.034 38.000 -0.307 0.000 1.359 28 I HN -0.185 nan 8.210 nan 0.000 0.571 29 P HA -0.017 nan 4.420 nan 0.000 0.269 29 P C -0.189 177.065 177.300 -0.077 0.000 1.215 29 P CA -0.034 63.004 63.100 -0.104 0.000 0.780 29 P CB 0.444 32.114 31.700 -0.050 0.000 0.898 30 E N -1.350 118.832 120.200 -0.030 0.000 2.586 30 E HA -0.144 4.203 4.350 -0.004 0.000 0.259 30 E C -0.645 175.949 176.600 -0.010 0.000 1.107 30 E CA 0.673 57.067 56.400 -0.009 0.000 0.754 30 E CB -1.453 28.250 29.700 0.005 0.000 1.335 30 E HN 0.450 nan 8.360 nan 0.000 0.411 31 S N -0.953 114.738 115.700 -0.015 0.000 2.595 31 S HA 0.650 5.118 4.470 -0.004 0.000 0.281 31 S C -1.001 173.629 174.600 0.050 0.000 1.117 31 S CA -0.854 57.342 58.200 -0.007 0.000 0.873 31 S CB 2.149 65.318 63.200 -0.052 0.000 1.108 31 S HN 0.373 nan 8.310 nan 0.000 0.477 32 H N 0.248 119.276 119.070 -0.070 0.000 3.026 32 H HA 0.498 5.052 4.556 -0.004 0.000 0.352 32 H C -1.389 173.899 175.328 -0.068 0.000 1.090 32 H CA -0.518 55.494 56.048 -0.061 0.000 1.268 32 H CB 0.541 30.270 29.762 -0.054 0.000 1.816 32 H HN 0.573 nan 8.280 nan 0.000 0.518 33 I N 6.989 127.167 120.570 -0.654 0.000 2.505 33 I HA -0.046 4.122 4.170 -0.004 0.000 0.287 33 I C 0.931 176.757 176.117 -0.485 0.000 1.104 33 I CA 0.195 61.222 61.300 -0.455 0.000 1.387 33 I CB 0.658 38.471 38.000 -0.313 0.000 1.404 33 I HN 0.652 nan 8.210 nan 0.000 0.528 34 L N 5.205 126.316 121.223 -0.187 0.000 2.102 34 L HA 0.088 4.426 4.340 -0.004 0.000 0.202 34 L C 0.332 177.177 176.870 -0.041 0.000 1.076 34 L CA 1.117 55.927 54.840 -0.050 0.000 0.761 34 L CB -0.064 41.970 42.059 -0.043 0.000 0.921 34 L HN 0.630 nan 8.230 nan 0.000 0.444 35 T N -1.001 113.524 114.554 -0.048 0.000 2.942 35 T HA 0.496 4.843 4.350 -0.004 0.000 0.327 35 T C -0.848 173.856 174.700 0.006 0.000 1.360 35 T CA -0.468 61.625 62.100 -0.012 0.000 1.055 35 T CB 2.780 71.660 68.868 0.020 0.000 1.261 35 T HN -0.303 nan 8.240 nan 0.000 0.485 36 V N 2.306 122.231 119.914 0.018 0.000 2.588 36 V HA 0.671 4.788 4.120 -0.004 0.000 0.304 36 V C 0.645 176.780 176.094 0.068 0.000 1.042 36 V CA -0.963 61.372 62.300 0.058 0.000 0.877 36 V CB 1.928 33.788 31.823 0.061 0.000 0.996 36 V HN 1.153 nan 8.190 nan 0.000 0.425 37 S N 3.510 119.290 115.700 0.134 0.000 2.617 37 S HA 0.384 4.851 4.470 -0.004 0.000 0.259 37 S C 0.443 175.106 174.600 0.105 0.000 1.301 37 S CA -0.481 57.821 58.200 0.170 0.000 0.984 37 S CB 0.714 64.092 63.200 0.296 0.000 0.954 37 S HN 0.720 nan 8.310 nan 0.000 0.572 38 S N 0.337 116.082 115.700 0.074 0.000 2.596 38 S HA 0.375 4.842 4.470 -0.004 0.000 0.260 38 S C -0.525 174.118 174.600 0.072 0.000 1.336 38 S CA -0.293 57.811 58.200 -0.160 0.000 0.993 38 S CB -0.319 62.697 63.200 -0.307 0.000 0.923 38 S HN 0.517 nan 8.310 nan 0.000 0.567 39 F N 1.144 121.034 119.950 -0.100 0.000 2.405 39 F HA 0.468 4.994 4.527 -0.001 0.000 0.355 39 F C -0.054 175.724 175.800 -0.037 0.000 1.121 39 F CA -1.530 56.464 58.000 -0.011 0.000 1.112 39 F CB -0.278 38.684 39.000 -0.064 0.000 1.126 39 F HN 0.396 nan 8.300 nan 0.000 0.481 40 Y N 1.373 121.877 120.300 0.340 0.000 2.488 40 Y HA 0.585 5.132 4.550 -0.005 0.000 0.325 40 Y C 0.385 176.524 175.900 0.398 0.000 1.204 40 Y CA -1.141 57.148 58.100 0.315 0.000 1.229 40 Y CB 1.287 39.897 38.460 0.250 0.000 1.274 40 Y HN 0.413 nan 8.280 nan 0.000 0.493 41 R N 0.652 121.472 120.500 0.534 0.000 2.360 41 R HA 0.493 4.830 4.340 -0.004 0.000 0.318 41 R C -1.599 174.910 176.300 0.348 0.000 0.950 41 R CA -0.287 56.116 56.100 0.506 0.000 0.837 41 R CB 0.711 31.196 30.300 0.308 0.000 1.165 41 R HN 0.749 nan 8.270 nan 0.000 0.458 42 T N 7.483 122.239 114.554 0.337 0.000 2.809 42 T HA 0.353 4.700 4.350 -0.004 0.000 0.296 42 T C -2.524 172.303 174.700 0.211 0.000 1.015 42 T CA -1.384 60.858 62.100 0.237 0.000 0.954 42 T CB 1.589 70.543 68.868 0.144 0.000 0.950 42 T HN 0.484 nan 8.240 nan 0.000 0.450 43 P HA 0.316 nan 4.420 nan 0.000 0.274 43 P C -2.519 174.861 177.300 0.133 0.000 1.237 43 P CA -1.484 61.694 63.100 0.131 0.000 0.793 43 P CB -0.075 31.682 31.700 0.096 0.000 0.977 44 P HA 0.239 nan 4.420 nan 0.000 0.276 44 P C -0.492 176.869 177.300 0.102 0.000 1.261 44 P CA -0.309 62.865 63.100 0.124 0.000 0.800 44 P CB 0.682 32.447 31.700 0.110 0.000 1.066 45 L N 0.222 121.505 121.223 0.101 0.000 2.281 45 L HA 0.656 4.994 4.340 -0.004 0.000 0.285 45 L C 0.970 177.887 176.870 0.078 0.000 1.074 45 L CA -0.130 54.763 54.840 0.089 0.000 0.817 45 L CB -0.079 42.035 42.059 0.092 0.000 1.168 45 L HN 0.771 nan 8.230 nan 0.000 0.434 46 G N 3.975 112.815 108.800 0.066 0.000 2.592 46 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.685 46 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.685 46 G C -2.617 172.313 174.900 0.049 0.000 1.278 46 G CA -0.607 44.526 45.100 0.056 0.000 0.822 46 G HN 0.467 nan 8.290 nan 0.000 0.652 47 P HA 0.082 nan 4.420 nan 0.000 0.257 47 P C 1.094 178.412 177.300 0.029 0.000 1.241 47 P CA 0.426 63.546 63.100 0.033 0.000 0.816 47 P CB 0.363 32.080 31.700 0.028 0.000 1.150 48 Q N 0.747 120.567 119.800 0.033 0.000 2.561 48 Q HA -0.071 4.267 4.340 -0.004 0.000 0.217 48 Q C -0.235 175.781 176.000 0.026 0.000 0.980 48 Q CA 0.804 56.625 55.803 0.030 0.000 0.927 48 Q CB -0.874 27.886 28.738 0.036 0.000 0.980 48 Q HN 0.296 nan 8.270 nan 0.000 0.525 49 D N -0.054 120.361 120.400 0.025 0.000 4.161 49 D HA -0.144 4.494 4.640 -0.004 0.000 0.246 49 D C -1.316 174.996 176.300 0.020 0.000 1.064 49 D CA 0.269 54.279 54.000 0.018 0.000 1.187 49 D CB -0.316 40.491 40.800 0.012 0.000 0.871 49 D HN 0.151 nan 8.370 nan 0.000 0.413 50 Q N 2.710 122.525 119.800 0.025 0.000 2.399 50 Q HA 0.766 5.104 4.340 -0.004 0.000 0.276 50 Q C -2.432 173.578 176.000 0.015 0.000 1.098 50 Q CA -1.752 54.065 55.803 0.024 0.000 0.827 50 Q CB 1.173 29.936 28.738 0.043 0.000 1.386 50 Q HN 0.180 nan 8.270 nan 0.000 0.443 51 P HA 0.124 nan 4.420 nan 0.000 0.276 51 P C -0.988 176.313 177.300 0.002 0.000 1.235 51 P CA -0.377 62.714 63.100 -0.014 0.000 0.772 51 P CB 0.504 32.172 31.700 -0.054 0.000 0.871 52 D N 1.627 122.064 120.400 0.062 0.000 2.423 52 D HA 0.001 4.638 4.640 -0.004 0.000 0.238 52 D C -0.193 176.229 176.300 0.205 0.000 1.142 52 D CA 0.604 54.697 54.000 0.156 0.000 0.884 52 D CB 0.093 40.984 40.800 0.152 0.000 1.199 52 D HN 0.307 nan 8.370 nan 0.000 0.438 53 Y N 0.688 121.091 120.300 0.171 0.000 2.316 53 Y HA 0.236 4.782 4.550 -0.006 0.000 0.331 53 Y C 0.518 176.496 175.900 0.131 0.000 1.083 53 Y CA -0.422 57.721 58.100 0.071 0.000 1.206 53 Y CB 0.951 39.361 38.460 -0.083 0.000 1.195 53 Y HN 0.211 nan 8.280 nan 0.000 0.497 54 L N 5.945 127.144 121.223 -0.040 0.000 2.265 54 L HA 0.409 4.747 4.340 -0.004 0.000 0.288 54 L C -0.920 175.902 176.870 -0.081 0.000 1.058 54 L CA -0.232 54.399 54.840 -0.348 0.000 0.809 54 L CB 0.109 41.471 42.059 -1.161 0.000 1.179 54 L HN 0.687 nan 8.230 nan 0.000 0.429 55 N N 4.230 122.990 118.700 0.101 0.000 2.319 55 N HA 0.791 5.528 4.740 -0.004 0.000 0.305 55 N C -1.179 174.477 175.510 0.245 0.000 1.103 55 N CA -0.471 52.671 53.050 0.152 0.000 0.815 55 N CB 2.256 40.890 38.487 0.245 0.000 1.288 55 N HN 0.666 nan 8.380 nan 0.000 0.493 56 A N 0.326 123.254 122.820 0.180 0.000 2.594 56 A HA 0.883 5.200 4.320 -0.004 0.000 0.291 56 A C -1.582 176.102 177.584 0.168 0.000 1.105 56 A CA -0.639 51.545 52.037 0.246 0.000 0.694 56 A CB 1.666 20.799 19.000 0.221 0.000 1.291 56 A HN 0.662 nan 8.150 nan 0.000 0.410 57 A N 0.048 122.980 122.820 0.188 0.000 2.414 57 A HA 0.748 5.066 4.320 -0.004 0.000 0.306 57 A C -1.250 176.421 177.584 0.144 0.000 1.054 57 A CA -0.496 51.625 52.037 0.140 0.000 0.724 57 A CB 1.524 20.594 19.000 0.117 0.000 1.267 57 A HN 1.503 nan 8.150 nan 0.000 0.418 58 V N 1.108 121.094 119.914 0.119 0.000 2.588 58 V HA 0.688 4.805 4.120 -0.004 0.000 0.304 58 V C 0.395 176.516 176.094 0.047 0.000 1.042 58 V CA -0.427 61.917 62.300 0.073 0.000 0.877 58 V CB 1.685 33.523 31.823 0.025 0.000 0.996 58 V HN 1.306 nan 8.190 nan 0.000 0.425 59 A N 5.019 127.833 122.820 -0.011 0.000 2.279 59 A HA 0.734 5.051 4.320 -0.004 0.000 0.306 59 A C -0.798 176.644 177.584 -0.237 0.000 1.300 59 A CA -0.175 51.722 52.037 -0.232 0.000 0.925 59 A CB 0.156 19.082 19.000 -0.125 0.000 1.152 59 A HN 0.818 nan 8.150 nan 0.000 0.544 60 L N 2.554 123.600 121.223 -0.295 0.000 2.318 60 L HA 0.510 4.848 4.340 -0.004 0.000 0.277 60 L C -0.033 176.701 176.870 -0.226 0.000 1.008 60 L CA -0.404 54.312 54.840 -0.206 0.000 0.846 60 L CB 1.409 43.382 42.059 -0.142 0.000 1.220 60 L HN 0.725 nan 8.230 nan 0.000 0.423 61 E N 3.012 123.122 120.200 -0.151 0.000 2.344 61 E HA 0.438 4.785 4.350 -0.004 0.000 0.270 61 E C -0.811 175.735 176.600 -0.091 0.000 1.021 61 E CA 0.344 56.668 56.400 -0.126 0.000 0.887 61 E CB 0.789 30.466 29.700 -0.038 0.000 0.997 61 E HN 0.604 nan 8.360 nan 0.000 0.429 62 T N 2.510 116.993 114.554 -0.117 0.000 2.932 62 T HA 0.341 4.688 4.350 -0.004 0.000 0.318 62 T C -0.050 174.644 174.700 -0.010 0.000 1.265 62 T CA -0.525 61.547 62.100 -0.047 0.000 1.036 62 T CB 1.233 70.094 68.868 -0.013 0.000 1.209 62 T HN 0.254 nan 8.240 nan 0.000 0.484 63 S N 2.527 118.245 115.700 0.029 0.000 2.540 63 S HA 0.362 4.830 4.470 -0.004 0.000 0.218 63 S C 0.748 175.406 174.600 0.097 0.000 0.977 63 S CA -0.343 57.889 58.200 0.053 0.000 0.918 63 S CB -0.217 63.000 63.200 0.029 0.000 0.806 63 S HN 0.539 nan 8.310 nan 0.000 0.496 64 L N 1.922 123.219 121.223 0.124 0.000 2.467 64 L HA 0.294 4.631 4.340 -0.004 0.000 0.270 64 L C 0.761 177.750 176.870 0.198 0.000 1.205 64 L CA -0.670 54.257 54.840 0.145 0.000 0.828 64 L CB 0.176 42.325 42.059 0.151 0.000 1.101 64 L HN 0.152 nan 8.230 nan 0.000 0.479 65 A N 3.453 126.326 122.820 0.087 0.000 2.351 65 A HA 0.340 4.657 4.320 -0.004 0.000 0.257 65 A C -1.615 175.863 177.584 -0.176 0.000 1.087 65 A CA -1.212 50.810 52.037 -0.026 0.000 0.798 65 A CB 0.084 19.060 19.000 -0.039 0.000 1.033 65 A HN 0.591 nan 8.150 nan 0.000 0.488 66 P HA -0.189 nan 4.420 nan 0.000 0.216 66 P C 1.030 178.167 177.300 -0.272 0.000 1.153 66 P CA 1.556 64.184 63.100 -0.788 0.000 0.858 66 P CB 0.121 31.263 31.700 -0.931 0.000 0.789 67 E N -0.233 119.859 120.200 -0.180 0.000 2.204 67 E HA -0.164 4.184 4.350 -0.004 0.000 0.194 67 E C 1.920 178.497 176.600 -0.037 0.000 0.989 67 E CA 0.860 57.209 56.400 -0.084 0.000 0.824 67 E CB -0.299 29.360 29.700 -0.069 0.000 0.756 67 E HN 0.491 nan 8.360 nan 0.000 0.477 68 E N 0.844 121.033 120.200 -0.019 0.000 2.077 68 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 68 E C 2.150 178.831 176.600 0.136 0.000 0.989 68 E CA 0.605 57.033 56.400 0.047 0.000 0.800 68 E CB -0.094 29.652 29.700 0.077 0.000 0.746 68 E HN 0.058 nan 8.360 nan 0.000 0.452 69 L N 1.138 122.439 121.223 0.129 0.000 2.046 69 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 69 L C 2.218 179.175 176.870 0.146 0.000 1.077 69 L CA 1.304 56.255 54.840 0.185 0.000 0.747 69 L CB -0.480 41.703 42.059 0.208 0.000 0.896 69 L HN 0.139 nan 8.230 nan 0.000 0.432 70 L N 0.129 121.395 121.223 0.071 0.000 2.042 70 L HA -0.250 4.088 4.340 -0.004 0.000 0.210 70 L C 2.227 179.114 176.870 0.029 0.000 1.076 70 L CA 1.821 56.690 54.840 0.048 0.000 0.749 70 L CB -1.079 40.991 42.059 0.018 0.000 0.893 70 L HN 0.387 nan 8.230 nan 0.000 0.432 71 N N -0.740 117.955 118.700 -0.009 0.000 2.094 71 N HA -0.219 4.518 4.740 -0.004 0.000 0.191 71 N C 1.863 177.300 175.510 -0.121 0.000 1.023 71 N CA 1.803 54.798 53.050 -0.091 0.000 0.857 71 N CB -0.565 37.822 38.487 -0.168 0.000 1.013 71 N HN 0.577 nan 8.380 nan 0.000 0.426 72 H N -0.020 119.059 119.070 0.014 0.000 2.363 72 H HA -0.001 4.553 4.556 -0.003 0.000 0.301 72 H C 2.059 177.395 175.328 0.013 0.000 1.074 72 H CA 1.836 57.893 56.048 0.014 0.000 1.354 72 H CB -0.339 29.434 29.762 0.018 0.000 1.397 72 H HN 0.428 nan 8.280 nan 0.000 0.516 73 T N -0.628 114.006 114.554 0.134 0.000 2.821 73 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 73 T C 1.943 176.672 174.700 0.049 0.000 1.046 73 T CA 0.989 63.137 62.100 0.081 0.000 1.139 73 T CB -0.161 68.750 68.868 0.071 0.000 0.871 73 T HN 0.323 nan 8.240 nan 0.000 0.454 74 Q N 0.544 120.365 119.800 0.036 0.000 2.079 74 Q HA -0.019 4.318 4.340 -0.004 0.000 0.200 74 Q C 2.620 178.626 176.000 0.010 0.000 0.974 74 Q CA 1.138 56.953 55.803 0.019 0.000 0.840 74 Q CB -0.215 28.528 28.738 0.008 0.000 0.898 74 Q HN 0.565 nan 8.270 nan 0.000 0.430 75 R N 1.005 121.507 120.500 0.003 0.000 2.094 75 R HA -0.196 4.141 4.340 -0.004 0.000 0.239 75 R C 2.127 178.436 176.300 0.015 0.000 1.137 75 R CA 1.643 57.743 56.100 -0.001 0.000 0.943 75 R CB -0.354 29.937 30.300 -0.015 0.000 0.850 75 R HN 0.227 nan 8.270 nan 0.000 0.433 76 I N 0.827 121.417 120.570 0.033 0.000 2.163 76 I HA -0.270 3.897 4.170 -0.004 0.000 0.243 76 I C 2.265 178.388 176.117 0.010 0.000 1.085 76 I CA 1.670 62.985 61.300 0.025 0.000 1.347 76 I CB -0.383 37.637 38.000 0.033 0.000 1.044 76 I HN 0.344 nan 8.210 nan 0.000 0.408 77 E N 0.756 120.963 120.200 0.010 0.000 2.085 77 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 77 E C 2.332 178.930 176.600 -0.003 0.000 0.994 77 E CA 1.239 57.640 56.400 0.003 0.000 0.801 77 E CB -0.150 29.555 29.700 0.009 0.000 0.743 77 E HN 0.484 nan 8.360 nan 0.000 0.453 78 L N 0.565 121.787 121.223 -0.001 0.000 2.093 78 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 78 L C 2.493 179.358 176.870 -0.008 0.000 1.085 78 L CA 1.164 56.001 54.840 -0.006 0.000 0.755 78 L CB -0.220 41.836 42.059 -0.005 0.000 0.904 78 L HN 0.145 nan 8.230 nan 0.000 0.435 79 Q N -0.854 118.943 119.800 -0.005 0.000 2.137 79 Q HA -0.215 4.122 4.340 -0.004 0.000 0.198 79 Q C 2.088 178.082 176.000 -0.010 0.000 0.960 79 Q CA 1.146 56.946 55.803 -0.005 0.000 0.847 79 Q CB 0.054 28.792 28.738 0.001 0.000 0.915 79 Q HN 0.475 nan 8.270 nan 0.000 0.448 80 Q N -0.566 119.227 119.800 -0.011 0.000 2.339 80 Q HA 0.066 4.403 4.340 -0.004 0.000 0.205 80 Q C 0.627 176.612 176.000 -0.026 0.000 0.925 80 Q CA 0.716 56.508 55.803 -0.019 0.000 0.898 80 Q CB 0.555 29.280 28.738 -0.020 0.000 1.013 80 Q HN 0.275 nan 8.270 nan 0.000 0.504 81 G N -0.875 107.910 108.800 -0.025 0.000 3.253 81 G HA2 0.260 4.217 3.960 -0.004 0.000 0.175 81 G HA3 0.260 4.217 3.960 -0.004 0.000 0.175 81 G C -0.915 173.966 174.900 -0.032 0.000 1.098 81 G CA -0.652 44.428 45.100 -0.033 0.000 0.790 81 G HN 0.149 nan 8.290 nan 0.000 0.648 82 R N -0.939 119.539 120.500 -0.036 0.000 3.416 82 R HA -0.151 4.187 4.340 -0.004 0.000 0.263 82 R C 1.350 177.624 176.300 -0.042 0.000 1.053 82 R CA 0.700 56.777 56.100 -0.038 0.000 0.705 82 R CB -2.670 27.616 30.300 -0.024 0.000 1.124 82 R HN 0.294 nan 8.270 nan 0.000 0.444 83 V N -0.252 119.632 119.914 -0.051 0.000 2.407 83 V HA -0.107 4.010 4.120 -0.004 0.000 0.245 83 V C 1.311 177.374 176.094 -0.053 0.000 1.041 83 V CA 1.657 63.929 62.300 -0.046 0.000 1.040 83 V CB -0.130 31.665 31.823 -0.047 0.000 0.671 83 V HN 0.321 nan 8.190 nan 0.000 0.455 84 R N -0.641 119.812 120.500 -0.079 0.000 2.750 84 R HA 0.387 4.724 4.340 -0.004 0.000 0.281 84 R C 0.695 176.913 176.300 -0.136 0.000 0.972 84 R CA -0.740 55.305 56.100 -0.092 0.000 0.912 84 R CB 1.819 32.059 30.300 -0.099 0.000 1.187 84 R HN -0.081 nan 8.270 nan 0.000 0.464 85 K N 1.449 121.782 120.400 -0.111 0.000 2.152 85 K HA -0.165 4.152 4.320 -0.004 0.000 0.206 85 K C 1.682 178.069 176.600 -0.354 0.000 1.048 85 K CA 1.759 57.978 56.287 -0.113 0.000 0.933 85 K CB -0.053 32.453 32.500 0.010 0.000 0.721 85 K HN 0.711 nan 8.250 nan 0.000 0.447 86 A N 1.177 123.634 122.820 -0.604 0.000 2.019 86 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 86 A C 1.595 178.449 177.584 -1.217 0.000 1.164 86 A CA 1.377 52.497 52.037 -1.527 0.000 0.644 86 A CB -0.342 18.135 19.000 -0.872 0.000 0.805 86 A HN 0.396 nan 8.150 nan 0.000 0.449 87 E N -0.385 119.474 120.200 -0.569 0.000 2.396 87 E HA -0.239 4.108 4.350 -0.004 0.000 0.200 87 E C 1.975 178.426 176.600 -0.249 0.000 1.023 87 E CA 1.226 57.422 56.400 -0.341 0.000 0.857 87 E CB -0.122 29.467 29.700 -0.185 0.000 0.775 87 E HN 0.837 nan 8.360 nan 0.000 0.525 88 R N -0.268 120.083 120.500 -0.248 0.000 2.153 88 R HA -0.096 4.241 4.340 -0.004 0.000 0.218 88 R C 1.554 177.921 176.300 0.112 0.000 1.072 88 R CA 1.272 57.358 56.100 -0.022 0.000 0.990 88 R CB -0.516 29.829 30.300 0.075 0.000 0.889 88 R HN 0.329 nan 8.270 nan 0.000 0.452 89 W N -0.600 120.727 121.300 0.046 0.000 2.868 89 W HA 0.598 5.257 4.660 -0.000 0.000 0.320 89 W C 0.236 176.793 176.519 0.062 0.000 1.076 89 W CA -0.205 57.170 57.345 0.049 0.000 1.576 89 W CB 0.108 29.590 29.460 0.037 0.000 1.030 89 W HN 0.049 nan 8.180 nan 0.000 0.558 90 G N 0.559 109.235 108.800 -0.206 0.000 3.262 90 G HA2 0.624 4.581 3.960 -0.004 0.000 0.229 90 G HA3 0.624 4.581 3.960 -0.004 0.000 0.229 90 G C -2.810 172.061 174.900 -0.048 0.000 1.280 90 G CA -1.632 43.402 45.100 -0.110 0.000 0.951 90 G HN -0.311 nan 8.290 nan 0.000 0.589 91 P HA 0.439 nan 4.420 nan 0.000 0.269 91 P C -0.661 176.571 177.300 -0.114 0.000 1.209 91 P CA 0.176 63.212 63.100 -0.106 0.000 0.776 91 P CB 1.262 32.872 31.700 -0.150 0.000 0.876 92 A N 1.843 124.599 122.820 -0.105 0.000 2.386 92 A HA 0.498 4.816 4.320 -0.004 0.000 0.311 92 A C 1.150 178.671 177.584 -0.105 0.000 1.068 92 A CA -0.307 51.695 52.037 -0.058 0.000 0.743 92 A CB 0.662 19.700 19.000 0.063 0.000 1.258 92 A HN 0.449 nan 8.150 nan 0.000 0.429 93 T N 0.644 115.146 114.554 -0.086 0.000 2.777 93 T HA 0.048 4.396 4.350 -0.004 0.000 0.266 93 T C 0.197 174.855 174.700 -0.070 0.000 1.040 93 T CA 1.966 64.014 62.100 -0.087 0.000 1.141 93 T CB -0.325 68.501 68.868 -0.070 0.000 0.868 93 T HN 0.737 nan 8.240 nan 0.000 0.444 94 L N 1.348 122.549 121.223 -0.036 0.000 2.588 94 L HA 0.386 4.723 4.340 -0.004 0.000 0.263 94 L C -2.357 174.519 176.870 0.010 0.000 0.935 94 L CA -0.667 54.161 54.840 -0.021 0.000 0.891 94 L CB 2.166 44.203 42.059 -0.036 0.000 1.318 94 L HN -0.157 nan 8.230 nan 0.000 0.409 95 D N 6.191 126.610 120.400 0.032 0.000 2.308 95 D HA 0.501 5.138 4.640 -0.004 0.000 0.242 95 D C -0.729 175.580 176.300 0.014 0.000 1.059 95 D CA 0.025 54.044 54.000 0.033 0.000 0.830 95 D CB 2.549 43.378 40.800 0.048 0.000 1.161 95 D HN 0.446 nan 8.370 nan 0.000 0.494 96 L N 2.597 123.826 121.223 0.011 0.000 2.319 96 L HA 0.329 4.667 4.340 -0.004 0.000 0.281 96 L C -0.534 176.335 176.870 -0.003 0.000 1.005 96 L CA -0.660 54.182 54.840 0.005 0.000 0.828 96 L CB 1.549 43.616 42.059 0.013 0.000 1.227 96 L HN 0.136 nan 8.230 nan 0.000 0.415 97 D N 4.762 125.134 120.400 -0.045 0.000 2.505 97 D HA 0.412 5.050 4.640 -0.004 0.000 0.249 97 D C -0.125 176.135 176.300 -0.065 0.000 1.082 97 D CA -0.349 53.580 54.000 -0.119 0.000 0.839 97 D CB 3.048 43.587 40.800 -0.435 0.000 1.317 97 D HN 0.291 nan 8.370 nan 0.000 0.497 98 I N 2.895 123.480 120.570 0.025 0.000 2.363 98 I HA 0.058 4.226 4.170 -0.004 0.000 0.292 98 I C 1.811 178.003 176.117 0.124 0.000 1.075 98 I CA -0.029 61.330 61.300 0.099 0.000 1.333 98 I CB 0.642 38.734 38.000 0.152 0.000 1.415 98 I HN 0.269 nan 8.210 nan 0.000 0.502 99 M N 5.787 125.456 119.600 0.116 0.000 2.191 99 M HA 0.152 4.629 4.480 -0.004 0.000 0.262 99 M C 0.233 176.657 176.300 0.207 0.000 1.083 99 M CA 1.440 56.829 55.300 0.148 0.000 1.154 99 M CB 0.262 32.917 32.600 0.092 0.000 1.344 99 M HN 0.402 nan 8.290 nan 0.000 0.431 100 L N -1.381 119.972 121.223 0.217 0.000 2.434 100 L HA 0.427 4.764 4.340 -0.004 0.000 0.260 100 L C -1.555 175.475 176.870 0.266 0.000 0.983 100 L CA -0.626 54.352 54.840 0.230 0.000 0.820 100 L CB 2.794 44.953 42.059 0.167 0.000 1.361 100 L HN -0.039 nan 8.230 nan 0.000 0.410 101 F N 1.921 121.927 119.950 0.094 0.000 2.552 101 F HA 0.614 5.139 4.527 -0.005 0.000 0.369 101 F C 0.826 176.654 175.800 0.047 0.000 1.112 101 F CA 0.325 58.356 58.000 0.052 0.000 1.129 101 F CB 0.891 39.918 39.000 0.045 0.000 1.360 101 F HN 0.682 nan 8.300 nan 0.000 0.473 102 G N 4.649 113.376 108.800 -0.121 0.000 2.614 102 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.303 102 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.303 102 G C 0.628 175.570 174.900 0.069 0.000 1.270 102 G CA 0.532 45.608 45.100 -0.040 0.000 0.988 102 G HN 0.565 nan 8.290 nan 0.000 0.551 103 N N 2.095 120.844 118.700 0.082 0.000 2.251 103 N HA 0.155 4.892 4.740 -0.004 0.000 0.217 103 N C 0.383 175.961 175.510 0.114 0.000 1.124 103 N CA 0.251 53.353 53.050 0.086 0.000 0.843 103 N CB 0.408 38.931 38.487 0.062 0.000 1.024 103 N HN 0.590 nan 8.380 nan 0.000 0.501 104 E N 0.614 120.911 120.200 0.162 0.000 2.398 104 E HA 0.139 4.486 4.350 -0.004 0.000 0.263 104 E C -0.329 176.349 176.600 0.131 0.000 1.046 104 E CA 0.124 56.617 56.400 0.154 0.000 0.908 104 E CB 1.877 31.703 29.700 0.211 0.000 0.963 104 E HN -0.168 nan 8.360 nan 0.000 0.431 105 V N 4.995 124.965 119.914 0.094 0.000 2.409 105 V HA 0.428 4.546 4.120 -0.004 0.000 0.291 105 V C -0.061 176.066 176.094 0.055 0.000 1.020 105 V CA -0.493 61.854 62.300 0.079 0.000 0.848 105 V CB 0.966 32.828 31.823 0.065 0.000 0.990 105 V HN 0.456 nan 8.190 nan 0.000 0.430 106 I N 4.716 125.316 120.570 0.051 0.000 2.534 106 I HA 0.520 4.687 4.170 -0.004 0.000 0.288 106 I C -0.603 175.530 176.117 0.027 0.000 1.077 106 I CA -0.445 60.870 61.300 0.025 0.000 1.051 106 I CB 2.283 40.284 38.000 0.001 0.000 1.234 106 I HN 0.483 nan 8.210 nan 0.000 0.425 107 N N 4.729 123.439 118.700 0.016 0.000 2.707 107 N HA 0.262 5.000 4.740 -0.004 0.000 0.249 107 N C -0.948 174.565 175.510 0.005 0.000 1.299 107 N CA -0.249 52.810 53.050 0.015 0.000 0.769 107 N CB 2.119 40.616 38.487 0.018 0.000 1.236 107 N HN 0.767 nan 8.380 nan 0.000 0.524 108 T N -3.089 111.465 114.554 0.001 0.000 2.926 108 T HA 0.376 4.724 4.350 -0.004 0.000 0.289 108 T C 0.981 175.678 174.700 -0.006 0.000 1.054 108 T CA -0.591 61.506 62.100 -0.005 0.000 1.015 108 T CB 2.548 71.408 68.868 -0.012 0.000 1.167 108 T HN 0.074 nan 8.240 nan 0.000 0.526 109 E N -0.305 119.890 120.200 -0.008 0.000 2.153 109 E HA -0.137 4.211 4.350 -0.004 0.000 0.194 109 E C 2.151 178.745 176.600 -0.009 0.000 0.988 109 E CA 0.714 57.107 56.400 -0.010 0.000 0.811 109 E CB 0.042 29.735 29.700 -0.011 0.000 0.746 109 E HN 0.589 nan 8.360 nan 0.000 0.466 110 R N -0.005 120.491 120.500 -0.007 0.000 2.070 110 R HA -0.057 4.280 4.340 -0.004 0.000 0.233 110 R C 0.103 176.407 176.300 0.007 0.000 1.137 110 R CA 1.007 57.105 56.100 -0.003 0.000 0.945 110 R CB 0.077 30.370 30.300 -0.011 0.000 0.845 110 R HN 0.010 nan 8.270 nan 0.000 0.430 111 L N 0.103 121.330 121.223 0.006 0.000 2.476 111 L HA 0.414 4.752 4.340 -0.004 0.000 0.269 111 L C -1.691 175.194 176.870 0.024 0.000 0.965 111 L CA -0.102 54.750 54.840 0.019 0.000 0.845 111 L CB 2.346 44.403 42.059 -0.003 0.000 1.259 111 L HN 0.018 nan 8.230 nan 0.000 0.403 112 T N 4.415 118.998 114.554 0.048 0.000 2.815 112 T HA 0.704 5.051 4.350 -0.004 0.000 0.289 112 T C -0.948 173.810 174.700 0.097 0.000 1.000 112 T CA -0.361 61.772 62.100 0.054 0.000 0.958 112 T CB 1.309 70.199 68.868 0.036 0.000 0.944 112 T HN 0.302 nan 8.240 nan 0.000 0.442 113 V N 6.124 126.097 119.914 0.098 0.000 2.588 113 V HA 0.438 4.555 4.120 -0.004 0.000 0.304 113 V C -2.345 173.828 176.094 0.132 0.000 1.042 113 V CA -2.452 59.933 62.300 0.141 0.000 0.877 113 V CB 2.010 33.922 31.823 0.148 0.000 0.996 113 V HN 0.621 nan 8.190 nan 0.000 0.425 114 P HA 0.026 nan 4.420 nan 0.000 0.267 114 P C -0.038 177.372 177.300 0.183 0.000 1.200 114 P CA 0.059 63.280 63.100 0.202 0.000 0.772 114 P CB 0.194 32.035 31.700 0.235 0.000 0.855 115 H N 2.693 121.838 119.070 0.124 0.000 3.038 115 H HA -0.127 4.425 4.556 -0.006 0.000 0.338 115 H C -0.199 175.193 175.328 0.107 0.000 1.041 115 H CA 0.018 56.139 56.048 0.121 0.000 1.394 115 H CB 0.173 30.001 29.762 0.111 0.000 1.357 115 H HN 0.364 nan 8.280 nan 0.000 0.600 116 Y N 5.061 125.049 120.300 -0.521 0.000 2.887 116 Y HA -0.221 4.327 4.550 -0.003 0.000 0.350 116 Y C 1.033 176.844 175.900 -0.149 0.000 1.294 116 Y CA 1.508 59.406 58.100 -0.338 0.000 1.622 116 Y CB -0.376 37.846 38.460 -0.397 0.000 1.201 116 Y HN 1.001 nan 8.280 nan 0.000 0.546 117 D N 2.729 122.730 120.400 -0.664 0.000 3.079 117 D HA -0.355 4.282 4.640 -0.004 0.000 0.214 117 D C 1.211 177.373 176.300 -0.230 0.000 1.145 117 D CA 1.627 55.297 54.000 -0.551 0.000 0.958 117 D CB -1.289 39.102 40.800 -0.682 0.000 1.117 117 D HN 0.802 nan 8.370 nan 0.000 0.416 118 M N -0.870 118.668 119.600 -0.104 0.000 2.279 118 M HA -0.119 4.359 4.480 -0.004 0.000 0.264 118 M C 1.640 177.856 176.300 -0.139 0.000 1.062 118 M CA 1.465 56.729 55.300 -0.059 0.000 1.099 118 M CB -0.261 32.389 32.600 0.083 0.000 1.394 118 M HN -0.024 nan 8.290 nan 0.000 0.426 119 K N 0.714 121.006 120.400 -0.180 0.000 2.442 119 K HA 0.014 4.331 4.320 -0.004 0.000 0.198 119 K C 0.520 177.100 176.600 -0.033 0.000 1.042 119 K CA 0.660 56.823 56.287 -0.207 0.000 0.958 119 K CB -0.231 32.057 32.500 -0.352 0.000 0.766 119 K HN 0.541 nan 8.250 nan 0.000 0.474 120 N N 0.867 119.548 118.700 -0.032 0.000 2.234 120 N HA 0.054 4.791 4.740 -0.004 0.000 0.227 120 N C -0.644 174.955 175.510 0.148 0.000 1.151 120 N CA 0.136 53.244 53.050 0.097 0.000 0.865 120 N CB 0.791 39.248 38.487 -0.050 0.000 1.066 120 N HN 0.029 nan 8.380 nan 0.000 0.515 121 R N -0.235 120.196 120.500 -0.115 0.000 2.358 121 R HA 0.317 4.655 4.340 -0.004 0.000 0.309 121 R C 1.194 177.069 176.300 -0.709 0.000 1.026 121 R CA -0.359 55.474 56.100 -0.445 0.000 0.909 121 R CB 1.080 30.885 30.300 -0.824 0.000 1.153 121 R HN -0.031 nan 8.270 nan 0.000 0.515 122 G N 2.386 110.832 108.800 -0.590 0.000 2.448 122 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.219 122 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.219 122 G C 1.076 175.789 174.900 -0.311 0.000 1.127 122 G CA 0.488 45.097 45.100 -0.819 0.000 0.766 122 G HN 0.653 nan 8.290 nan 0.000 0.552 123 F N -0.691 119.227 119.950 -0.053 0.000 2.546 123 F HA 0.309 4.834 4.527 -0.004 0.000 0.298 123 F C 2.283 178.037 175.800 -0.077 0.000 1.120 123 F CA 0.461 58.454 58.000 -0.012 0.000 1.456 123 F CB -0.258 38.757 39.000 0.025 0.000 1.088 123 F HN 0.071 nan 8.300 nan 0.000 0.572 124 M N 0.061 119.395 119.600 -0.443 0.000 2.412 124 M HA 0.099 4.576 4.480 -0.004 0.000 0.263 124 M C 2.104 178.242 176.300 -0.270 0.000 1.122 124 M CA 0.966 56.100 55.300 -0.277 0.000 1.179 124 M CB -0.192 32.214 32.600 -0.323 0.000 1.335 124 M HN 0.208 nan 8.290 nan 0.000 0.465 125 L N -1.575 119.376 121.223 -0.454 0.000 2.109 125 L HA -0.131 4.206 4.340 -0.004 0.000 0.207 125 L C 2.099 178.727 176.870 -0.403 0.000 1.086 125 L CA 1.323 55.873 54.840 -0.483 0.000 0.760 125 L CB -0.547 41.029 42.059 -0.805 0.000 0.910 125 L HN 0.433 nan 8.230 nan 0.000 0.437 126 W N 1.168 122.251 121.300 -0.362 0.000 2.354 126 W HA -0.124 4.533 4.660 -0.005 0.000 0.315 126 W C -0.140 176.194 176.519 -0.308 0.000 1.206 126 W CA 0.563 57.715 57.345 -0.321 0.000 1.290 126 W CB -1.615 27.584 29.460 -0.434 0.000 1.152 126 W HN 0.113 nan 8.180 nan 0.000 0.489 127 P HA -0.149 nan 4.420 nan 0.000 0.219 127 P C 1.650 178.979 177.300 0.047 0.000 1.150 127 P CA 1.222 64.287 63.100 -0.057 0.000 0.814 127 P CB -0.204 31.500 31.700 0.007 0.000 0.787 128 L N -0.916 120.294 121.223 -0.021 0.000 2.056 128 L HA -0.049 4.288 4.340 -0.004 0.000 0.207 128 L C 2.372 179.215 176.870 -0.045 0.000 1.078 128 L CA 1.622 56.417 54.840 -0.075 0.000 0.749 128 L CB -1.593 40.361 42.059 -0.176 0.000 0.901 128 L HN -0.193 nan 8.230 nan 0.000 0.433 129 F N 0.556 120.428 119.950 -0.130 0.000 2.216 129 F HA -0.179 4.345 4.527 -0.005 0.000 0.300 129 F C 2.428 178.233 175.800 0.007 0.000 1.085 129 F CA 1.785 59.737 58.000 -0.080 0.000 1.326 129 F CB -0.263 38.697 39.000 -0.067 0.000 1.027 129 F HN 0.369 nan 8.300 nan 0.000 0.497 130 E N 0.757 120.980 120.200 0.038 0.000 2.077 130 E HA -0.237 4.110 4.350 -0.004 0.000 0.193 130 E C 2.099 178.640 176.600 -0.099 0.000 0.989 130 E CA 2.033 58.418 56.400 -0.025 0.000 0.800 130 E CB -0.385 29.421 29.700 0.176 0.000 0.746 130 E HN 0.676 nan 8.360 nan 0.000 0.452 131 I N -3.327 117.214 120.570 -0.047 0.000 3.783 131 I HA 0.328 4.495 4.170 -0.004 0.000 0.310 131 I C 0.808 176.894 176.117 -0.052 0.000 1.274 131 I CA 0.287 61.575 61.300 -0.019 0.000 1.294 131 I CB 0.804 38.845 38.000 0.068 0.000 1.051 131 I HN 0.029 nan 8.210 nan 0.000 0.435 132 A N 2.195 124.927 122.820 -0.146 0.000 3.415 132 A HA 0.474 4.792 4.320 -0.004 0.000 0.244 132 A C -1.891 175.570 177.584 -0.205 0.000 0.988 132 A CA -0.653 51.286 52.037 -0.164 0.000 0.991 132 A CB -0.245 18.586 19.000 -0.282 0.000 1.240 132 A HN 0.109 nan 8.150 nan 0.000 0.541 133 P HA -0.160 nan 4.420 nan 0.000 0.222 133 P C 0.596 177.875 177.300 -0.034 0.000 1.147 133 P CA 1.226 64.083 63.100 -0.406 0.000 0.790 133 P CB 0.293 31.611 31.700 -0.637 0.000 0.780 134 E N -0.597 119.574 120.200 -0.048 0.000 2.465 134 E HA 0.115 4.462 4.350 -0.004 0.000 0.191 134 E C 0.753 177.341 176.600 -0.020 0.000 1.053 134 E CA -0.533 55.867 56.400 0.001 0.000 0.869 134 E CB -0.109 29.587 29.700 -0.007 0.000 0.977 134 E HN 0.255 nan 8.360 nan 0.000 0.483 135 L N 1.914 123.092 121.223 -0.073 0.000 2.525 135 L HA 0.007 4.344 4.340 -0.004 0.000 0.278 135 L C -0.542 176.257 176.870 -0.118 0.000 1.218 135 L CA 0.020 54.764 54.840 -0.160 0.000 0.878 135 L CB 0.605 42.453 42.059 -0.352 0.000 1.127 135 L HN -0.205 nan 8.230 nan 0.000 0.492 136 V N 5.485 125.331 119.914 -0.113 0.000 2.448 136 V HA 0.321 4.439 4.120 -0.004 0.000 0.295 136 V C -0.054 176.003 176.094 -0.063 0.000 1.025 136 V CA -0.597 61.689 62.300 -0.023 0.000 0.859 136 V CB 1.337 33.174 31.823 0.022 0.000 0.988 136 V HN 0.500 nan 8.190 nan 0.000 0.431 137 F N 5.209 125.149 119.950 -0.018 0.000 2.444 137 F HA 0.260 4.784 4.527 -0.005 0.000 0.331 137 F C -0.956 174.848 175.800 0.008 0.000 1.167 137 F CA -1.213 56.781 58.000 -0.010 0.000 1.262 137 F CB 0.363 39.350 39.000 -0.022 0.000 1.196 137 F HN 0.368 nan 8.300 nan 0.000 0.583 138 P HA -0.181 nan 4.420 nan 0.000 0.218 138 P C 0.581 177.949 177.300 0.113 0.000 1.146 138 P CA 1.474 64.656 63.100 0.137 0.000 0.813 138 P CB -0.051 31.730 31.700 0.136 0.000 0.778 139 D N -2.273 118.201 120.400 0.123 0.000 2.340 139 D HA 0.087 4.725 4.640 -0.004 0.000 0.220 139 D C 1.460 177.798 176.300 0.063 0.000 1.039 139 D CA 0.648 54.688 54.000 0.067 0.000 0.866 139 D CB -0.793 40.024 40.800 0.028 0.000 0.913 139 D HN 0.233 nan 8.370 nan 0.000 0.523 140 G N 0.059 108.915 108.800 0.093 0.000 2.213 140 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.236 140 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.236 140 G C 0.036 174.987 174.900 0.084 0.000 0.991 140 G CA 0.022 45.166 45.100 0.073 0.000 0.629 140 G HN 0.504 nan 8.290 nan 0.000 0.517 141 E N 0.777 121.040 120.200 0.105 0.000 2.344 141 E HA 0.502 4.849 4.350 -0.004 0.000 0.270 141 E C 0.852 177.567 176.600 0.192 0.000 1.021 141 E CA -0.381 56.076 56.400 0.095 0.000 0.887 141 E CB 0.213 29.913 29.700 -0.001 0.000 0.997 141 E HN 0.367 nan 8.360 nan 0.000 0.429 142 M N 4.848 124.525 119.600 0.129 0.000 2.200 142 M HA 0.001 4.479 4.480 -0.004 0.000 0.355 142 M C 1.108 177.513 176.300 0.176 0.000 1.283 142 M CA -0.273 55.109 55.300 0.138 0.000 1.124 142 M CB 0.942 33.595 32.600 0.089 0.000 1.625 142 M HN 0.668 nan 8.290 nan 0.000 0.463 143 L N 4.071 125.418 121.223 0.208 0.000 2.043 143 L HA -0.206 4.131 4.340 -0.004 0.000 0.212 143 L C 2.412 179.279 176.870 -0.005 0.000 1.075 143 L CA 2.071 57.028 54.840 0.196 0.000 0.752 143 L CB -0.622 41.490 42.059 0.088 0.000 0.891 143 L HN 0.719 nan 8.230 nan 0.000 0.432 144 R N -0.385 120.121 120.500 0.010 0.000 2.091 144 R HA -0.236 4.102 4.340 -0.004 0.000 0.238 144 R C 2.318 178.557 176.300 -0.102 0.000 1.136 144 R CA 2.046 58.059 56.100 -0.144 0.000 0.959 144 R CB -0.472 29.885 30.300 0.095 0.000 0.856 144 R HN 0.610 nan 8.270 nan 0.000 0.437 145 Q N 0.530 120.337 119.800 0.011 0.000 2.084 145 Q HA -0.072 4.266 4.340 -0.004 0.000 0.202 145 Q C 2.132 178.135 176.000 0.005 0.000 0.978 145 Q CA 1.741 57.570 55.803 0.042 0.000 0.844 145 Q CB -0.255 28.506 28.738 0.038 0.000 0.898 145 Q HN 0.451 nan 8.270 nan 0.000 0.426 146 I N -0.170 120.381 120.570 -0.032 0.000 2.226 146 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 146 I C 1.944 178.036 176.117 -0.040 0.000 1.100 146 I CA 1.025 62.296 61.300 -0.048 0.000 1.374 146 I CB -0.212 37.743 38.000 -0.074 0.000 1.057 146 I HN 0.238 nan 8.210 nan 0.000 0.413 147 L N -0.582 120.528 121.223 -0.189 0.000 2.275 147 L HA -0.182 4.156 4.340 -0.004 0.000 0.215 147 L C 2.300 179.088 176.870 -0.135 0.000 1.119 147 L CA 0.745 55.407 54.840 -0.296 0.000 0.790 147 L CB -0.643 40.933 42.059 -0.805 0.000 0.919 147 L HN 0.340 nan 8.230 nan 0.000 0.443 148 H N -0.622 118.383 119.070 -0.107 0.000 2.548 148 H HA 0.025 4.578 4.556 -0.004 0.000 0.268 148 H C 1.751 177.057 175.328 -0.036 0.000 0.975 148 H CA 1.491 57.511 56.048 -0.046 0.000 1.195 148 H CB 0.267 30.003 29.762 -0.043 0.000 1.397 148 H HN 0.383 nan 8.280 nan 0.000 0.572 149 T N -3.010 111.578 114.554 0.058 0.000 3.058 149 T HA 0.311 4.658 4.350 -0.004 0.000 0.278 149 T C 0.675 175.326 174.700 -0.083 0.000 0.974 149 T CA -0.468 61.627 62.100 -0.008 0.000 0.893 149 T CB 0.997 69.851 68.868 -0.023 0.000 1.138 149 T HN 0.004 nan 8.240 nan 0.000 0.529 150 R N 0.776 121.194 120.500 -0.137 0.000 2.711 150 R HA 0.763 5.100 4.340 -0.004 0.000 0.284 150 R C -0.529 175.471 176.300 -0.499 0.000 0.968 150 R CA -0.838 55.035 56.100 -0.379 0.000 0.924 150 R CB 1.560 31.523 30.300 -0.562 0.000 1.162 150 R HN 0.163 nan 8.270 nan 0.000 0.465 151 A N 3.164 125.668 122.820 -0.527 0.000 3.030 151 A HA 0.220 4.538 4.320 -0.004 0.000 0.273 151 A C -0.812 176.566 177.584 -0.343 0.000 1.841 151 A CA 0.150 52.000 52.037 -0.312 0.000 1.479 151 A CB -0.850 18.024 19.000 -0.211 0.000 1.048 151 A HN 0.418 nan 8.150 nan 0.000 0.612 152 F N 0.788 120.780 119.950 0.069 0.000 2.426 152 F HA 0.326 4.851 4.527 -0.004 0.000 0.348 152 F C 0.213 176.187 175.800 0.291 0.000 1.124 152 F CA -1.301 56.801 58.000 0.171 0.000 1.008 152 F CB 1.188 40.254 39.000 0.111 0.000 1.139 152 F HN 0.304 nan 8.300 nan 0.000 0.452 153 D N 2.534 123.186 120.400 0.420 0.000 2.362 153 D HA 0.070 4.708 4.640 -0.004 0.000 0.242 153 D C 0.216 176.676 176.300 0.266 0.000 1.132 153 D CA -0.083 54.085 54.000 0.280 0.000 0.907 153 D CB 0.797 41.707 40.800 0.183 0.000 1.195 153 D HN 0.112 nan 8.370 nan 0.000 0.429 154 K N 1.386 121.773 120.400 -0.021 0.000 2.416 154 K HA 0.107 4.424 4.320 -0.004 0.000 0.283 154 K C -0.263 176.144 176.600 -0.323 0.000 1.037 154 K CA -0.512 55.477 56.287 -0.498 0.000 0.995 154 K CB 0.385 32.615 32.500 -0.449 0.000 0.938 154 K HN 0.239 nan 8.250 nan 0.000 0.475 155 L N 4.169 125.103 121.223 -0.482 0.000 2.380 155 L HA 0.107 4.444 4.340 -0.004 0.000 0.273 155 L C 0.656 177.569 176.870 0.073 0.000 1.138 155 L CA 0.193 55.024 54.840 -0.015 0.000 0.832 155 L CB 0.293 42.449 42.059 0.162 0.000 1.124 155 L HN 0.495 nan 8.230 nan 0.000 0.454 156 N N 3.074 121.835 118.700 0.101 0.000 2.467 156 N HA 0.150 4.888 4.740 -0.004 0.000 0.262 156 N C -0.142 175.435 175.510 0.111 0.000 1.234 156 N CA -0.270 52.821 53.050 0.068 0.000 0.952 156 N CB 0.848 39.355 38.487 0.032 0.000 1.158 156 N HN 0.423 nan 8.380 nan 0.000 0.463 157 K N 0.259 120.652 120.400 -0.011 0.000 2.168 157 K HA 0.088 4.405 4.320 -0.004 0.000 0.258 157 K C 0.699 177.351 176.600 0.087 0.000 1.010 157 K CA -0.484 55.753 56.287 -0.082 0.000 0.929 157 K CB 1.236 33.625 32.500 -0.185 0.000 0.998 157 K HN 0.504 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.283 121.300 -0.029 0.000 2.388 158 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 158 W CA 0.000 57.370 57.345 0.042 0.000 1.226 158 W CB 0.000 29.534 29.460 0.123 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535