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 2c97_1_A DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.300 176.300 0.001 0.000 2.045 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 15 A N -0.157 122.663 122.820 0.001 0.000 3.601 15 A HA -0.286 4.033 4.320 -0.002 0.000 0.266 15 A C 1.677 179.265 177.584 0.006 0.000 1.077 15 A CA 2.459 54.499 52.037 0.004 0.000 1.228 15 A CB -2.511 16.493 19.000 0.006 0.000 1.099 15 A HN 1.103 nan 8.150 nan 0.000 0.916 16 S N -0.682 115.021 115.700 0.004 0.000 2.419 16 S HA 0.106 4.575 4.470 -0.002 0.000 0.235 16 S C 1.838 176.442 174.600 0.006 0.000 1.019 16 S CA 1.783 59.986 58.200 0.005 0.000 0.982 16 S CB -0.956 62.246 63.200 0.003 0.000 0.789 16 S HN 1.902 nan 8.310 nan 0.000 0.490 17 G N 0.697 109.500 108.800 0.004 0.000 2.880 17 G HA2 0.299 4.258 3.960 -0.002 0.000 0.209 17 G HA3 0.299 4.258 3.960 -0.002 0.000 0.209 17 G C 0.280 175.187 174.900 0.011 0.000 1.157 17 G CA -0.144 44.958 45.100 0.004 0.000 0.779 17 G HN 0.431 nan 8.290 nan 0.000 0.539 18 V N 2.048 121.972 119.914 0.016 0.000 2.572 18 V HA 0.165 4.284 4.120 -0.002 0.000 0.291 18 V C 0.279 176.398 176.094 0.042 0.000 1.039 18 V CA -0.361 61.955 62.300 0.026 0.000 1.055 18 V CB 0.786 32.624 31.823 0.026 0.000 0.969 18 V HN 0.301 nan 8.190 nan 0.000 0.482 19 R N 4.795 125.328 120.500 0.055 0.000 2.205 19 R HA 0.429 4.768 4.340 -0.002 0.000 0.342 19 R C -0.809 175.601 176.300 0.182 0.000 1.058 19 R CA -0.671 55.489 56.100 0.100 0.000 0.904 19 R CB 0.613 30.934 30.300 0.035 0.000 1.089 19 R HN 0.461 nan 8.270 nan 0.000 0.471 20 L N 2.347 123.665 121.223 0.159 0.000 2.295 20 L HA 0.584 4.923 4.340 -0.002 0.000 0.285 20 L C -0.655 176.203 176.870 -0.021 0.000 1.035 20 L CA -0.334 54.553 54.840 0.078 0.000 0.806 20 L CB 1.634 43.712 42.059 0.032 0.000 1.214 20 L HN 0.737 nan 8.230 nan 0.000 0.426 21 A N 6.016 128.707 122.820 -0.215 0.000 2.355 21 A HA 0.848 5.167 4.320 -0.002 0.000 0.324 21 A C -0.978 176.495 177.584 -0.185 0.000 1.117 21 A CA -0.527 51.266 52.037 -0.406 0.000 0.785 21 A CB 0.898 19.370 19.000 -0.879 0.000 1.254 21 A HN 0.664 nan 8.150 nan 0.000 0.453 22 I N 1.916 122.402 120.570 -0.139 0.000 2.447 22 I HA 0.401 4.570 4.170 -0.002 0.000 0.287 22 I C -0.785 175.296 176.117 -0.060 0.000 1.023 22 I CA -0.843 60.412 61.300 -0.074 0.000 1.083 22 I CB 1.924 39.899 38.000 -0.042 0.000 1.245 22 I HN 0.385 nan 8.210 nan 0.000 0.434 23 V N 6.431 126.319 119.914 -0.044 0.000 2.384 23 V HA 0.872 4.991 4.120 -0.002 0.000 0.287 23 V C -0.345 175.747 176.094 -0.003 0.000 1.020 23 V CA -0.058 62.228 62.300 -0.024 0.000 0.850 23 V CB 1.407 33.216 31.823 -0.024 0.000 0.987 23 V HN 0.812 nan 8.190 nan 0.000 0.436 24 A N 5.215 128.040 122.820 0.009 0.000 2.356 24 A HA 0.849 5.168 4.320 -0.002 0.000 0.310 24 A C 0.093 177.704 177.584 0.045 0.000 1.075 24 A CA -0.082 51.970 52.037 0.026 0.000 0.746 24 A CB 1.702 20.717 19.000 0.024 0.000 1.221 24 A HN 1.323 nan 8.150 nan 0.000 0.443 25 S N 1.256 116.995 115.700 0.066 0.000 2.652 25 S HA 0.570 5.039 4.470 -0.002 0.000 0.267 25 S C 0.573 175.240 174.600 0.112 0.000 1.201 25 S CA 0.256 58.516 58.200 0.100 0.000 0.996 25 S CB 1.076 64.353 63.200 0.129 0.000 1.054 25 S HN 0.790 nan 8.310 nan 0.000 0.561 26 S N -1.488 114.297 115.700 0.142 0.000 2.787 26 S HA 0.170 4.639 4.470 -0.002 0.000 0.255 26 S C 0.775 175.429 174.600 0.091 0.000 1.051 26 S CA -0.622 57.635 58.200 0.095 0.000 1.124 26 S CB -0.215 63.007 63.200 0.036 0.000 1.104 26 S HN 0.729 nan 8.310 nan 0.000 0.623 27 W N 3.516 124.792 121.300 -0.040 0.000 2.341 27 W HA -0.084 4.576 4.660 -0.000 0.000 0.283 27 W C -0.202 176.060 176.519 -0.428 0.000 1.215 27 W CA 1.296 58.529 57.345 -0.188 0.000 1.211 27 W CB -0.003 29.358 29.460 -0.165 0.000 1.131 27 W HN 0.373 nan 8.180 nan 0.000 0.552 28 H N -1.414 117.789 119.070 0.222 0.000 2.569 28 H HA 0.162 4.717 4.556 -0.002 0.000 0.247 28 H C 1.396 176.768 175.328 0.073 0.000 1.346 28 H CA 0.279 56.403 56.048 0.127 0.000 1.502 28 H CB 0.261 30.118 29.762 0.158 0.000 1.512 28 H HN -0.045 nan 8.280 nan 0.000 0.502 29 G N 2.336 111.189 108.800 0.089 0.000 2.732 29 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.222 29 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.222 29 G C 1.667 176.607 174.900 0.067 0.000 1.203 29 G CA 1.437 46.571 45.100 0.056 0.000 0.780 29 G HN 0.440 nan 8.290 nan 0.000 0.621 30 K N 0.101 120.541 120.400 0.065 0.000 2.044 30 K HA -0.076 4.243 4.320 -0.002 0.000 0.210 30 K C 2.648 179.283 176.600 0.059 0.000 1.049 30 K CA 1.585 57.903 56.287 0.053 0.000 0.927 30 K CB -0.285 32.243 32.500 0.046 0.000 0.713 30 K HN 0.485 nan 8.250 nan 0.000 0.443 31 I N 0.499 121.119 120.570 0.083 0.000 2.142 31 I HA -0.362 3.807 4.170 -0.002 0.000 0.240 31 I C 2.544 178.705 176.117 0.074 0.000 1.078 31 I CA 1.028 62.372 61.300 0.073 0.000 1.343 31 I CB -0.455 37.590 38.000 0.075 0.000 1.046 31 I HN 0.324 nan 8.210 nan 0.000 0.405 32 C N 0.879 120.239 119.300 0.100 0.000 2.413 32 C HA -0.182 4.277 4.460 -0.002 0.000 0.276 32 C C 2.479 177.503 174.990 0.056 0.000 1.236 32 C CA 0.968 60.037 59.018 0.086 0.000 1.735 32 C CB -1.081 26.722 27.740 0.105 0.000 2.031 32 C HN 0.527 nan 8.230 nan 0.000 0.474 33 D N 0.866 121.296 120.400 0.049 0.000 2.144 33 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 33 D C 2.257 178.574 176.300 0.028 0.000 0.984 33 D CA 1.636 55.656 54.000 0.033 0.000 0.834 33 D CB -0.497 40.319 40.800 0.028 0.000 0.955 33 D HN 0.517 nan 8.370 nan 0.000 0.465 34 A N 0.518 123.356 122.820 0.031 0.000 1.873 34 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 34 A C 2.354 179.951 177.584 0.022 0.000 1.186 34 A CA 0.842 52.894 52.037 0.024 0.000 0.616 34 A CB -0.798 18.216 19.000 0.024 0.000 0.823 34 A HN 0.199 nan 8.150 nan 0.000 0.442 35 L N -1.032 120.207 121.223 0.027 0.000 2.013 35 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 35 L C 2.582 179.463 176.870 0.018 0.000 1.073 35 L CA 1.486 56.339 54.840 0.023 0.000 0.753 35 L CB -0.617 41.459 42.059 0.029 0.000 0.890 35 L HN 0.478 nan 8.230 nan 0.000 0.432 36 L N 0.094 121.329 121.223 0.020 0.000 2.046 36 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 36 L C 1.984 178.861 176.870 0.011 0.000 1.077 36 L CA 1.953 56.802 54.840 0.015 0.000 0.747 36 L CB -0.621 41.449 42.059 0.017 0.000 0.896 36 L HN 0.198 nan 8.230 nan 0.000 0.432 37 D N -0.968 119.439 120.400 0.013 0.000 2.117 37 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 37 D C 2.158 178.464 176.300 0.009 0.000 0.987 37 D CA 1.418 55.424 54.000 0.011 0.000 0.829 37 D CB -0.355 40.452 40.800 0.012 0.000 0.961 37 D HN 0.439 nan 8.370 nan 0.000 0.460 38 G N -0.019 108.787 108.800 0.010 0.000 2.402 38 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.216 38 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.216 38 G C 1.691 176.595 174.900 0.006 0.000 1.162 38 G CA 1.033 46.138 45.100 0.008 0.000 0.777 38 G HN 0.402 nan 8.290 nan 0.000 0.539 39 A N 0.899 123.722 122.820 0.006 0.000 1.877 39 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 39 A C 2.445 180.031 177.584 0.003 0.000 1.186 39 A CA 1.694 53.733 52.037 0.003 0.000 0.620 39 A CB -0.410 18.591 19.000 0.001 0.000 0.822 39 A HN 0.349 nan 8.150 nan 0.000 0.443 40 R N -0.583 119.919 120.500 0.004 0.000 2.092 40 R HA -0.074 4.265 4.340 -0.002 0.000 0.231 40 R C 2.204 178.508 176.300 0.005 0.000 1.119 40 R CA 1.573 57.675 56.100 0.004 0.000 0.970 40 R CB -0.234 30.069 30.300 0.005 0.000 0.864 40 R HN 0.478 nan 8.270 nan 0.000 0.440 41 K N 0.079 120.482 120.400 0.006 0.000 2.148 41 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 41 K C 1.969 178.572 176.600 0.005 0.000 1.050 41 K CA 0.906 57.196 56.287 0.006 0.000 0.942 41 K CB 0.099 32.602 32.500 0.006 0.000 0.724 41 K HN -0.021 nan 8.250 nan 0.000 0.446 42 V N 0.998 120.915 119.914 0.005 0.000 2.307 42 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 42 V C 2.255 178.352 176.094 0.005 0.000 1.045 42 V CA 1.990 64.293 62.300 0.005 0.000 1.024 42 V CB -0.563 31.263 31.823 0.004 0.000 0.651 42 V HN 0.356 nan 8.190 nan 0.000 0.449 43 A N 0.185 123.009 122.820 0.006 0.000 1.883 43 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 43 A C 2.428 180.016 177.584 0.008 0.000 1.186 43 A CA 2.411 54.452 52.037 0.007 0.000 0.624 43 A CB -0.922 18.082 19.000 0.008 0.000 0.822 43 A HN 0.592 nan 8.150 nan 0.000 0.444 44 A N -0.676 122.148 122.820 0.007 0.000 1.933 44 A HA 0.112 4.431 4.320 -0.002 0.000 0.218 44 A C 2.395 179.983 177.584 0.006 0.000 1.175 44 A CA 1.922 53.964 52.037 0.007 0.000 0.628 44 A CB -1.356 17.648 19.000 0.006 0.000 0.814 44 A HN 0.813 nan 8.150 nan 0.000 0.444 45 G N -1.411 107.393 108.800 0.005 0.000 2.443 45 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 45 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 45 G C 1.091 175.994 174.900 0.004 0.000 1.131 45 G CA 1.309 46.411 45.100 0.004 0.000 0.775 45 G HN 0.538 nan 8.290 nan 0.000 0.547 46 C N 0.701 120.004 119.300 0.005 0.000 2.614 46 C HA 0.577 5.036 4.460 -0.002 0.000 0.299 46 C C 1.893 176.886 174.990 0.006 0.000 1.293 46 C CA -0.374 58.647 59.018 0.005 0.000 1.713 46 C CB -0.977 26.767 27.740 0.006 0.000 1.890 46 C HN 0.762 nan 8.230 nan 0.000 0.602 47 G N 0.736 109.540 108.800 0.006 0.000 2.136 47 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.242 47 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.242 47 G C -0.383 174.523 174.900 0.009 0.000 0.989 47 G CA -0.230 44.873 45.100 0.006 0.000 0.682 47 G HN 0.387 nan 8.290 nan 0.000 0.522 48 L N 1.403 122.632 121.223 0.011 0.000 2.371 48 L HA 0.479 4.818 4.340 -0.002 0.000 0.262 48 L C 0.650 177.529 176.870 0.014 0.000 1.054 48 L CA -0.717 54.132 54.840 0.015 0.000 0.924 48 L CB 1.224 43.293 42.059 0.017 0.000 1.295 48 L HN 0.039 nan 8.230 nan 0.000 0.441 49 D N 0.490 120.898 120.400 0.013 0.000 2.289 49 D HA -0.062 4.577 4.640 -0.002 0.000 0.207 49 D C 0.401 176.709 176.300 0.015 0.000 0.966 49 D CA 0.927 54.934 54.000 0.012 0.000 0.868 49 D CB 0.539 41.345 40.800 0.010 0.000 0.943 49 D HN 0.427 nan 8.370 nan 0.000 0.514 50 D N 0.492 120.904 120.400 0.020 0.000 2.938 50 D HA 0.136 4.775 4.640 -0.002 0.000 0.369 50 D C -2.300 174.021 176.300 0.035 0.000 1.301 50 D CA -1.402 52.613 54.000 0.024 0.000 0.805 50 D CB 0.694 41.509 40.800 0.024 0.000 1.161 50 D HN -0.053 nan 8.370 nan 0.000 0.474 51 P HA 0.157 nan 4.420 nan 0.000 0.272 51 P C -0.260 177.055 177.300 0.024 0.000 1.230 51 P CA -0.284 62.835 63.100 0.032 0.000 0.788 51 P CB 0.747 32.452 31.700 0.008 0.000 0.949 52 T N 0.953 115.517 114.554 0.017 0.000 2.752 52 T HA 0.246 4.595 4.350 -0.002 0.000 0.295 52 T C 0.174 174.837 174.700 -0.061 0.000 0.923 52 T CA -0.163 61.934 62.100 -0.003 0.000 1.112 52 T CB 0.036 68.908 68.868 0.007 0.000 0.884 52 T HN 0.109 nan 8.240 nan 0.000 0.525 53 V N 5.183 125.082 119.914 -0.024 0.000 2.384 53 V HA 0.497 4.616 4.120 -0.002 0.000 0.287 53 V C -0.109 175.976 176.094 -0.015 0.000 1.020 53 V CA -0.659 61.626 62.300 -0.025 0.000 0.850 53 V CB 1.691 33.508 31.823 -0.009 0.000 0.987 53 V HN 0.676 nan 8.190 nan 0.000 0.436 54 V N 5.539 125.441 119.914 -0.020 0.000 2.656 54 V HA 0.657 4.776 4.120 -0.002 0.000 0.307 54 V C -0.388 175.708 176.094 0.002 0.000 1.051 54 V CA -0.993 61.303 62.300 -0.007 0.000 0.893 54 V CB 2.352 34.169 31.823 -0.009 0.000 0.999 54 V HN 0.725 nan 8.190 nan 0.000 0.426 55 R N 2.620 123.126 120.500 0.011 0.000 2.460 55 R HA 0.766 5.105 4.340 -0.002 0.000 0.303 55 R C -0.538 175.778 176.300 0.027 0.000 0.968 55 R CA -0.446 55.666 56.100 0.020 0.000 0.889 55 R CB 1.763 32.074 30.300 0.019 0.000 1.123 55 R HN 0.708 nan 8.270 nan 0.000 0.455 56 V N -0.036 119.902 119.914 0.040 0.000 3.126 56 V HA 0.403 4.522 4.120 -0.002 0.000 0.314 56 V C 0.963 177.107 176.094 0.083 0.000 1.138 56 V CA -0.989 61.344 62.300 0.053 0.000 1.034 56 V CB 1.697 33.550 31.823 0.051 0.000 1.075 56 V HN 0.543 nan 8.190 nan 0.000 0.442 57 L N 2.008 123.294 121.223 0.106 0.000 1.973 57 L HA 0.536 4.875 4.340 -0.002 0.000 0.208 57 L C 1.074 178.127 176.870 0.305 0.000 1.073 57 L CA 2.518 57.455 54.840 0.161 0.000 0.746 57 L CB -0.737 41.417 42.059 0.159 0.000 0.891 57 L HN 1.099 nan 8.230 nan 0.000 0.433 58 G N -3.583 105.399 108.800 0.303 0.000 2.714 58 G HA2 0.488 4.447 3.960 -0.002 0.000 0.292 58 G HA3 0.488 4.447 3.960 -0.002 0.000 0.292 58 G C 0.413 175.354 174.900 0.069 0.000 1.308 58 G CA -0.118 45.135 45.100 0.256 0.000 0.964 58 G HN 0.403 nan 8.290 nan 0.000 0.484 59 A N -0.333 122.473 122.820 -0.024 0.000 1.986 59 A HA -0.062 4.256 4.320 -0.002 0.000 0.220 59 A C 2.236 179.788 177.584 -0.053 0.000 1.171 59 A CA 1.535 53.544 52.037 -0.047 0.000 0.640 59 A CB -0.511 18.432 19.000 -0.095 0.000 0.811 59 A HN 0.552 nan 8.150 nan 0.000 0.451 60 I N -0.765 119.763 120.570 -0.070 0.000 2.614 60 I HA -0.194 3.975 4.170 -0.002 0.000 0.258 60 I C 2.012 178.121 176.117 -0.014 0.000 1.189 60 I CA 1.218 62.487 61.300 -0.052 0.000 1.462 60 I CB -0.079 37.886 38.000 -0.058 0.000 1.092 60 I HN 0.280 nan 8.210 nan 0.000 0.442 61 E N 0.252 120.458 120.200 0.010 0.000 2.371 61 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 61 E C 2.047 178.656 176.600 0.014 0.000 1.012 61 E CA 0.470 56.884 56.400 0.023 0.000 0.860 61 E CB -0.009 29.720 29.700 0.048 0.000 0.811 61 E HN 0.431 nan 8.360 nan 0.000 0.502 62 I N 1.187 121.760 120.570 0.006 0.000 2.163 62 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 62 I C -0.807 175.308 176.117 -0.004 0.000 1.085 62 I CA 1.152 62.453 61.300 0.001 0.000 1.347 62 I CB -1.163 36.835 38.000 -0.004 0.000 1.044 62 I HN 0.115 nan 8.210 nan 0.000 0.408 63 P HA -0.177 nan 4.420 nan 0.000 0.215 63 P C 2.012 179.310 177.300 -0.002 0.000 1.157 63 P CA 1.216 64.311 63.100 -0.009 0.000 0.868 63 P CB 0.001 31.692 31.700 -0.015 0.000 0.788 64 V N -0.469 119.445 119.914 0.001 0.000 2.407 64 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 64 V C 2.133 178.233 176.094 0.009 0.000 1.055 64 V CA 1.779 64.082 62.300 0.005 0.000 1.049 64 V CB -0.801 31.026 31.823 0.007 0.000 0.662 64 V HN -0.097 nan 8.190 nan 0.000 0.455 65 V N 0.240 120.159 119.914 0.008 0.000 2.453 65 V HA -0.104 4.015 4.120 -0.002 0.000 0.247 65 V C 2.757 178.853 176.094 0.004 0.000 1.048 65 V CA 1.690 63.995 62.300 0.009 0.000 1.049 65 V CB -0.976 30.852 31.823 0.009 0.000 0.672 65 V HN 0.614 nan 8.190 nan 0.000 0.457 66 A N -0.607 122.212 122.820 -0.001 0.000 1.940 66 A HA -0.319 4.000 4.320 -0.002 0.000 0.219 66 A C 2.253 179.841 177.584 0.008 0.000 1.176 66 A CA 2.179 54.213 52.037 -0.005 0.000 0.631 66 A CB -0.521 18.474 19.000 -0.008 0.000 0.814 66 A HN 0.602 nan 8.150 nan 0.000 0.446 67 Q N -0.809 118.997 119.800 0.010 0.000 2.079 67 Q HA -0.238 4.101 4.340 -0.002 0.000 0.200 67 Q C 2.024 178.039 176.000 0.026 0.000 0.974 67 Q CA 1.847 57.659 55.803 0.015 0.000 0.840 67 Q CB -0.117 28.628 28.738 0.011 0.000 0.898 67 Q HN 0.654 nan 8.270 nan 0.000 0.430 68 E N 0.541 120.757 120.200 0.027 0.000 2.047 68 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 68 E C 1.975 178.614 176.600 0.066 0.000 0.987 68 E CA 1.177 57.600 56.400 0.038 0.000 0.799 68 E CB -0.353 29.367 29.700 0.032 0.000 0.752 68 E HN 0.438 nan 8.360 nan 0.000 0.449 69 L N -0.024 121.239 121.223 0.066 0.000 2.083 69 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 69 L C 2.417 179.408 176.870 0.202 0.000 1.083 69 L CA 1.115 56.027 54.840 0.119 0.000 0.752 69 L CB -0.538 41.506 42.059 -0.026 0.000 0.899 69 L HN 0.206 nan 8.230 nan 0.000 0.433 70 A N 0.049 122.930 122.820 0.101 0.000 2.125 70 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 70 A C 2.276 179.910 177.584 0.084 0.000 1.156 70 A CA 1.027 53.119 52.037 0.092 0.000 0.671 70 A CB -0.457 18.571 19.000 0.047 0.000 0.794 70 A HN 0.386 nan 8.150 nan 0.000 0.459 71 R N -0.030 120.515 120.500 0.076 0.000 2.148 71 R HA -0.087 4.252 4.340 -0.002 0.000 0.223 71 R C 0.617 176.926 176.300 0.015 0.000 1.088 71 R CA 1.429 57.552 56.100 0.040 0.000 0.985 71 R CB -0.304 30.013 30.300 0.029 0.000 0.880 71 R HN 0.933 nan 8.270 nan 0.000 0.451 72 N N -0.930 117.776 118.700 0.010 0.000 2.466 72 N HA 0.102 4.841 4.740 -0.002 0.000 0.272 72 N C -1.027 174.250 175.510 -0.387 0.000 1.455 72 N CA -0.471 52.490 53.050 -0.147 0.000 0.875 72 N CB 0.473 38.852 38.487 -0.180 0.000 1.372 72 N HN 0.055 nan 8.380 nan 0.000 0.492 73 H N -1.039 118.034 119.070 0.006 0.000 2.961 73 H HA 0.296 4.851 4.556 -0.001 0.000 0.371 73 H C -0.338 174.994 175.328 0.006 0.000 1.190 73 H CA -0.889 55.162 56.048 0.006 0.000 1.138 73 H CB 1.698 31.463 29.762 0.006 0.000 1.816 73 H HN 0.016 nan 8.280 nan 0.000 0.551 74 D N 0.549 121.022 120.400 0.122 0.000 2.277 74 D HA 0.207 4.845 4.640 -0.002 0.000 0.208 74 D C 0.147 176.488 176.300 0.067 0.000 0.962 74 D CA 0.853 54.895 54.000 0.071 0.000 0.865 74 D CB 0.532 41.362 40.800 0.050 0.000 0.939 74 D HN 0.497 nan 8.370 nan 0.000 0.510 75 A N -0.091 122.778 122.820 0.082 0.000 2.589 75 A HA 0.538 4.857 4.320 -0.002 0.000 0.296 75 A C -1.381 176.215 177.584 0.019 0.000 1.062 75 A CA -0.612 51.451 52.037 0.043 0.000 0.686 75 A CB 1.630 20.647 19.000 0.029 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.404 76 V N 1.526 121.438 119.914 -0.004 0.000 2.540 76 V HA 0.524 4.643 4.120 -0.002 0.000 0.302 76 V C -0.333 175.744 176.094 -0.029 0.000 1.035 76 V CA -0.676 61.599 62.300 -0.040 0.000 0.873 76 V CB 1.676 33.475 31.823 -0.040 0.000 0.992 76 V HN 0.731 nan 8.190 nan 0.000 0.428 77 V N 3.868 123.760 119.914 -0.037 0.000 2.407 77 V HA 0.702 4.821 4.120 -0.002 0.000 0.278 77 V C 0.545 176.626 176.094 -0.022 0.000 1.037 77 V CA -0.327 61.959 62.300 -0.023 0.000 0.900 77 V CB 1.514 33.326 31.823 -0.019 0.000 0.983 77 V HN 1.002 nan 8.190 nan 0.000 0.459 78 A N 7.089 129.900 122.820 -0.015 0.000 2.260 78 A HA 0.844 5.163 4.320 -0.002 0.000 0.314 78 A C -0.738 176.845 177.584 -0.003 0.000 1.257 78 A CA -0.430 51.600 52.037 -0.011 0.000 0.871 78 A CB 0.350 19.342 19.000 -0.013 0.000 1.166 78 A HN 0.800 nan 8.150 nan 0.000 0.522 79 L N 2.639 123.865 121.223 0.006 0.000 2.362 79 L HA 0.861 5.200 4.340 -0.002 0.000 0.275 79 L C 0.496 177.386 176.870 0.033 0.000 0.998 79 L CA -0.426 54.425 54.840 0.018 0.000 0.820 79 L CB 2.320 44.391 42.059 0.020 0.000 1.270 79 L HN 0.907 nan 8.230 nan 0.000 0.415 80 G N 1.579 110.404 108.800 0.042 0.000 2.495 80 G HA2 0.612 4.571 3.960 -0.002 0.000 0.294 80 G HA3 0.612 4.571 3.960 -0.002 0.000 0.294 80 G C -2.047 172.900 174.900 0.079 0.000 1.397 80 G CA -0.443 44.699 45.100 0.070 0.000 0.790 80 G HN 0.263 nan 8.290 nan 0.000 0.486 81 V N 0.069 120.061 119.914 0.130 0.000 2.567 81 V HA 0.555 4.674 4.120 -0.002 0.000 0.298 81 V C -0.609 175.587 176.094 0.171 0.000 1.047 81 V CA -0.647 61.733 62.300 0.134 0.000 0.880 81 V CB 1.476 33.399 31.823 0.167 0.000 1.009 81 V HN 0.742 nan 8.190 nan 0.000 0.429 82 V N 6.272 126.248 119.914 0.104 0.000 2.409 82 V HA 0.595 4.714 4.120 -0.002 0.000 0.291 82 V C -0.329 175.941 176.094 0.294 0.000 1.020 82 V CA -0.390 61.997 62.300 0.145 0.000 0.848 82 V CB 1.790 33.596 31.823 -0.028 0.000 0.990 82 V HN 0.726 nan 8.190 nan 0.000 0.430 83 I N 3.991 124.709 120.570 0.248 0.000 2.509 83 I HA 0.520 4.689 4.170 -0.002 0.000 0.293 83 I C 0.364 176.510 176.117 0.048 0.000 1.020 83 I CA -0.694 60.655 61.300 0.082 0.000 1.088 83 I CB 1.837 39.781 38.000 -0.092 0.000 1.267 83 I HN 0.546 nan 8.210 nan 0.000 0.430 84 R N 3.574 123.813 120.500 -0.435 0.000 2.522 84 R HA 0.314 4.653 4.340 -0.002 0.000 0.284 84 R C 0.253 176.469 176.300 -0.140 0.000 1.032 84 R CA 0.269 56.032 56.100 -0.562 0.000 1.049 84 R CB 0.621 30.354 30.300 -0.946 0.000 0.956 84 R HN 0.913 nan 8.270 nan 0.000 0.422 85 G N 1.798 110.602 108.800 0.006 0.000 2.849 85 G HA2 0.036 3.995 3.960 -0.002 0.000 0.174 85 G HA3 0.036 3.995 3.960 -0.002 0.000 0.174 85 G C -0.066 174.850 174.900 0.027 0.000 1.370 85 G CA -0.349 44.779 45.100 0.046 0.000 1.040 85 G HN 0.699 nan 8.290 nan 0.000 0.582 86 Q N -0.524 119.305 119.800 0.049 0.000 2.424 86 Q HA 0.123 4.462 4.340 -0.002 0.000 0.204 86 Q C 0.985 177.018 176.000 0.055 0.000 0.933 86 Q CA 0.802 56.628 55.803 0.038 0.000 0.929 86 Q CB 0.221 28.980 28.738 0.035 0.000 1.037 86 Q HN 0.533 nan 8.270 nan 0.000 0.511 87 T N -3.313 111.295 114.554 0.091 0.000 2.910 87 T HA 0.351 4.700 4.350 -0.002 0.000 0.287 87 T C -2.243 172.560 174.700 0.171 0.000 1.050 87 T CA -1.961 60.212 62.100 0.122 0.000 1.011 87 T CB 1.237 70.183 68.868 0.129 0.000 1.195 87 T HN -0.288 nan 8.240 nan 0.000 0.540 88 P HA 0.040 nan 4.420 nan 0.000 0.234 88 P C 1.054 178.564 177.300 0.349 0.000 1.167 88 P CA 0.714 63.969 63.100 0.259 0.000 0.763 88 P CB -0.235 31.675 31.700 0.351 0.000 0.835 89 H N -0.823 118.399 119.070 0.254 0.000 2.357 89 H HA -0.214 4.340 4.556 -0.003 0.000 0.296 89 H C 1.689 177.132 175.328 0.191 0.000 1.108 89 H CA 1.799 57.996 56.048 0.249 0.000 1.273 89 H CB -0.924 28.924 29.762 0.142 0.000 1.367 89 H HN 0.087 nan 8.280 nan 0.000 0.498 90 F N 1.263 121.245 119.950 0.055 0.000 2.115 90 F HA -0.303 4.223 4.527 -0.001 0.000 0.300 90 F C 1.933 177.637 175.800 -0.160 0.000 1.092 90 F CA 2.083 60.049 58.000 -0.056 0.000 1.245 90 F CB -0.272 38.713 39.000 -0.025 0.000 0.995 90 F HN 0.214 nan 8.300 nan 0.000 0.481 91 D N -0.508 119.804 120.400 -0.147 0.000 2.123 91 D HA -0.225 4.414 4.640 -0.002 0.000 0.196 91 D C 2.073 177.984 176.300 -0.649 0.000 0.992 91 D CA 1.908 55.625 54.000 -0.472 0.000 0.833 91 D CB -0.736 39.690 40.800 -0.624 0.000 0.954 91 D HN 0.418 nan 8.370 nan 0.000 0.455 92 Y N 0.453 120.620 120.300 -0.221 0.000 2.337 92 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 92 Y C 2.517 178.227 175.900 -0.316 0.000 1.123 92 Y CA 0.121 58.073 58.100 -0.247 0.000 1.201 92 Y CB -0.614 37.708 38.460 -0.231 0.000 1.011 92 Y HN -0.178 nan 8.280 nan 0.000 0.545 93 V N -1.393 118.329 119.914 -0.320 0.000 2.307 93 V HA -0.313 3.806 4.120 -0.002 0.000 0.245 93 V C 2.253 178.151 176.094 -0.327 0.000 1.045 93 V CA 1.759 63.859 62.300 -0.332 0.000 1.024 93 V CB -0.868 30.739 31.823 -0.359 0.000 0.651 93 V HN 0.524 nan 8.190 nan 0.000 0.449 94 C N -0.064 118.957 119.300 -0.464 0.000 2.440 94 C HA -0.116 4.343 4.460 -0.002 0.000 0.278 94 C C 2.492 177.319 174.990 -0.271 0.000 1.295 94 C CA 0.585 59.348 59.018 -0.426 0.000 1.738 94 C CB -1.037 26.322 27.740 -0.634 0.000 1.987 94 C HN 0.597 nan 8.230 nan 0.000 0.492 95 D N 1.272 121.523 120.400 -0.248 0.000 2.097 95 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 95 D C 2.338 178.575 176.300 -0.106 0.000 0.989 95 D CA 1.793 55.702 54.000 -0.153 0.000 0.827 95 D CB -0.637 40.093 40.800 -0.118 0.000 0.966 95 D HN 0.468 nan 8.370 nan 0.000 0.456 96 A N 0.684 123.443 122.820 -0.102 0.000 1.883 96 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 96 A C 2.562 180.098 177.584 -0.079 0.000 1.186 96 A CA 1.733 53.725 52.037 -0.075 0.000 0.624 96 A CB -0.874 18.080 19.000 -0.078 0.000 0.822 96 A HN 0.162 nan 8.150 nan 0.000 0.444 97 V N -0.537 119.314 119.914 -0.105 0.000 2.343 97 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 97 V C 2.719 178.768 176.094 -0.075 0.000 1.051 97 V CA 2.433 64.680 62.300 -0.089 0.000 1.036 97 V CB -1.358 30.401 31.823 -0.108 0.000 0.654 97 V HN 0.602 nan 8.190 nan 0.000 0.451 98 T N -0.371 114.130 114.554 -0.088 0.000 2.652 98 T HA -0.278 4.071 4.350 -0.002 0.000 0.267 98 T C 1.972 176.641 174.700 -0.051 0.000 1.039 98 T CA 1.909 63.967 62.100 -0.070 0.000 1.153 98 T CB -0.275 68.544 68.868 -0.081 0.000 0.863 98 T HN 0.554 nan 8.240 nan 0.000 0.428 99 Q N -0.003 119.767 119.800 -0.049 0.000 2.124 99 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 99 Q C 2.705 178.688 176.000 -0.029 0.000 0.977 99 Q CA 1.334 57.116 55.803 -0.035 0.000 0.850 99 Q CB -0.396 28.324 28.738 -0.031 0.000 0.901 99 Q HN 0.592 nan 8.270 nan 0.000 0.429 100 G N 0.839 109.619 108.800 -0.032 0.000 2.414 100 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.215 100 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.215 100 G C 1.406 176.293 174.900 -0.021 0.000 1.188 100 G CA 0.384 45.468 45.100 -0.025 0.000 0.783 100 G HN 0.147 nan 8.290 nan 0.000 0.537 101 L N 0.516 121.723 121.223 -0.026 0.000 2.046 101 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 101 L C 3.195 180.055 176.870 -0.017 0.000 1.077 101 L CA 1.627 56.455 54.840 -0.021 0.000 0.747 101 L CB -1.023 41.021 42.059 -0.025 0.000 0.896 101 L HN 0.191 nan 8.230 nan 0.000 0.432 102 T N -0.592 113.950 114.554 -0.020 0.000 2.684 102 T HA -0.260 4.089 4.350 -0.002 0.000 0.267 102 T C 1.964 176.657 174.700 -0.012 0.000 1.036 102 T CA 1.786 63.876 62.100 -0.016 0.000 1.148 102 T CB -0.263 68.594 68.868 -0.019 0.000 0.863 102 T HN 0.318 nan 8.240 nan 0.000 0.436 103 R N 0.752 121.245 120.500 -0.012 0.000 2.073 103 R HA -0.072 4.267 4.340 -0.002 0.000 0.234 103 R C 2.312 178.609 176.300 -0.005 0.000 1.134 103 R CA 1.316 57.410 56.100 -0.008 0.000 0.952 103 R CB -0.723 29.572 30.300 -0.009 0.000 0.850 103 R HN 0.211 nan 8.270 nan 0.000 0.433 104 V N 1.454 121.365 119.914 -0.005 0.000 2.287 104 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 104 V C 2.551 178.646 176.094 0.002 0.000 1.053 104 V CA 2.222 64.522 62.300 -0.001 0.000 1.027 104 V CB -0.528 31.294 31.823 -0.002 0.000 0.646 104 V HN 0.697 nan 8.190 nan 0.000 0.447 105 S N -0.116 115.584 115.700 -0.001 0.000 2.382 105 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 105 S C 1.910 176.512 174.600 0.003 0.000 1.027 105 S CA 1.561 59.762 58.200 0.002 0.000 0.991 105 S CB -0.539 62.660 63.200 -0.001 0.000 0.823 105 S HN 0.530 nan 8.310 nan 0.000 0.469 106 L N 1.091 122.314 121.223 0.000 0.000 2.162 106 L HA 0.038 4.377 4.340 -0.002 0.000 0.205 106 L C 2.296 179.167 176.870 0.002 0.000 1.086 106 L CA 1.030 55.870 54.840 0.000 0.000 0.778 106 L CB -0.644 41.414 42.059 -0.002 0.000 0.928 106 L HN 0.174 nan 8.230 nan 0.000 0.446 107 D N 0.127 120.528 120.400 0.002 0.000 2.149 107 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 107 D C 2.237 178.540 176.300 0.005 0.000 0.990 107 D CA 1.851 55.852 54.000 0.003 0.000 0.839 107 D CB -0.021 40.781 40.800 0.003 0.000 0.948 107 D HN 0.334 nan 8.370 nan 0.000 0.460 108 S N -1.296 114.408 115.700 0.008 0.000 2.556 108 S HA 0.119 4.588 4.470 -0.002 0.000 0.216 108 S C 0.629 175.236 174.600 0.012 0.000 0.970 108 S CA 0.050 58.257 58.200 0.012 0.000 0.912 108 S CB 0.289 63.499 63.200 0.017 0.000 0.790 108 S HN -0.030 nan 8.310 nan 0.000 0.504 109 S N 0.953 116.658 115.700 0.009 0.000 3.559 109 S HA -0.120 4.349 4.470 -0.002 0.000 0.369 109 S C -0.173 174.435 174.600 0.014 0.000 0.987 109 S CA 0.990 59.196 58.200 0.009 0.000 1.187 109 S CB -2.161 61.044 63.200 0.008 0.000 0.914 109 S HN 0.781 nan 8.310 nan 0.000 0.480 110 T N 2.515 117.078 114.554 0.015 0.000 2.928 110 T HA 0.475 4.824 4.350 -0.002 0.000 0.296 110 T C -2.854 171.856 174.700 0.016 0.000 1.000 110 T CA -1.331 60.781 62.100 0.020 0.000 0.989 110 T CB 2.120 71.005 68.868 0.029 0.000 1.005 110 T HN -0.141 nan 8.240 nan 0.000 0.442 111 P HA 0.158 nan 4.420 nan 0.000 0.261 111 P C -0.790 176.514 177.300 0.007 0.000 1.183 111 P CA -0.254 62.852 63.100 0.010 0.000 0.761 111 P CB 0.272 31.979 31.700 0.012 0.000 0.785 112 I N 2.710 123.281 120.570 0.001 0.000 2.405 112 I HA 0.320 4.489 4.170 -0.002 0.000 0.280 112 I C 0.705 176.818 176.117 -0.006 0.000 1.027 112 I CA -1.407 59.891 61.300 -0.004 0.000 1.161 112 I CB 0.552 38.548 38.000 -0.006 0.000 1.300 112 I HN 0.272 nan 8.210 nan 0.000 0.463 113 A N 5.340 128.156 122.820 -0.007 0.000 2.388 113 A HA 0.306 4.625 4.320 -0.002 0.000 0.257 113 A C 0.392 177.971 177.584 -0.008 0.000 1.095 113 A CA -0.328 51.706 52.037 -0.006 0.000 0.791 113 A CB 0.099 19.097 19.000 -0.004 0.000 1.029 113 A HN 0.706 nan 8.150 nan 0.000 0.489 114 N N 1.683 120.378 118.700 -0.008 0.000 2.439 114 N HA 0.383 5.122 4.740 -0.002 0.000 0.243 114 N C 0.351 175.858 175.510 -0.006 0.000 1.088 114 N CA 0.435 53.479 53.050 -0.010 0.000 0.940 114 N CB 0.588 39.067 38.487 -0.012 0.000 1.180 114 N HN 0.580 nan 8.380 nan 0.000 0.505 115 G N 2.086 110.883 108.800 -0.004 0.000 4.250 115 G HA2 0.211 4.170 3.960 -0.002 0.000 0.295 115 G HA3 0.211 4.170 3.960 -0.002 0.000 0.295 115 G C -0.679 174.224 174.900 0.005 0.000 1.081 115 G CA -0.278 44.822 45.100 0.001 0.000 0.854 115 G HN 0.395 nan 8.290 nan 0.000 0.524 116 V N 2.314 122.227 119.914 -0.002 0.000 2.348 116 V HA 0.311 4.430 4.120 -0.002 0.000 0.270 116 V C 0.424 176.519 176.094 0.002 0.000 1.037 116 V CA -0.614 61.685 62.300 -0.001 0.000 0.872 116 V CB 1.045 32.855 31.823 -0.021 0.000 1.002 116 V HN 0.239 nan 8.190 nan 0.000 0.464 117 L N 5.223 126.457 121.223 0.018 0.000 2.410 117 L HA 0.371 4.710 4.340 -0.002 0.000 0.273 117 L C 0.659 177.557 176.870 0.047 0.000 1.152 117 L CA 0.182 55.038 54.840 0.027 0.000 0.855 117 L CB 0.858 42.933 42.059 0.026 0.000 1.129 117 L HN 0.788 nan 8.230 nan 0.000 0.463 118 T N -1.215 113.384 114.554 0.074 0.000 3.064 118 T HA 0.461 4.810 4.350 -0.002 0.000 0.367 118 T C -0.182 174.674 174.700 0.260 0.000 1.202 118 T CA -0.759 61.447 62.100 0.177 0.000 1.133 118 T CB 0.900 69.808 68.868 0.066 0.000 1.074 118 T HN 0.663 nan 8.240 nan 0.000 0.519 119 T N 0.233 114.920 114.554 0.222 0.000 2.924 119 T HA 0.501 4.850 4.350 -0.002 0.000 0.291 119 T C 0.677 175.272 174.700 -0.174 0.000 1.045 119 T CA -0.934 61.185 62.100 0.032 0.000 1.015 119 T CB 1.629 70.491 68.868 -0.011 0.000 1.103 119 T HN 0.165 nan 8.240 nan 0.000 0.496 120 N N 0.876 119.458 118.700 -0.197 0.000 2.300 120 N HA 0.073 4.812 4.740 -0.002 0.000 0.179 120 N C 0.995 176.392 175.510 -0.189 0.000 1.016 120 N CA 1.214 54.100 53.050 -0.274 0.000 0.876 120 N CB -0.118 38.256 38.487 -0.189 0.000 0.979 120 N HN 0.953 nan 8.380 nan 0.000 0.432 121 T N -3.076 111.406 114.554 -0.119 0.000 2.916 121 T HA 0.320 4.669 4.350 -0.002 0.000 0.292 121 T C 0.782 175.437 174.700 -0.076 0.000 1.064 121 T CA -0.805 61.243 62.100 -0.086 0.000 1.011 121 T CB 2.804 71.635 68.868 -0.060 0.000 1.152 121 T HN -0.085 nan 8.240 nan 0.000 0.510 122 E N 0.173 120.335 120.200 -0.063 0.000 2.106 122 E HA -0.170 4.178 4.350 -0.002 0.000 0.192 122 E C 1.712 178.286 176.600 -0.043 0.000 0.984 122 E CA 1.044 57.405 56.400 -0.065 0.000 0.806 122 E CB 0.038 29.717 29.700 -0.034 0.000 0.750 122 E HN 0.854 nan 8.360 nan 0.000 0.458 123 E N 0.389 120.570 120.200 -0.032 0.000 2.049 123 E HA -0.273 4.076 4.350 -0.002 0.000 0.198 123 E C 2.146 178.732 176.600 -0.023 0.000 1.007 123 E CA 1.611 57.997 56.400 -0.022 0.000 0.809 123 E CB 0.051 29.739 29.700 -0.020 0.000 0.749 123 E HN 0.321 nan 8.360 nan 0.000 0.450 124 Q N -0.394 119.388 119.800 -0.029 0.000 2.084 124 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 124 Q C 2.146 178.134 176.000 -0.021 0.000 0.978 124 Q CA 1.379 57.168 55.803 -0.025 0.000 0.844 124 Q CB -0.135 28.585 28.738 -0.030 0.000 0.898 124 Q HN 0.321 nan 8.270 nan 0.000 0.426 125 A N 0.796 123.597 122.820 -0.032 0.000 1.898 125 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 125 A C 2.080 179.654 177.584 -0.017 0.000 1.181 125 A CA 0.906 52.926 52.037 -0.029 0.000 0.620 125 A CB -0.662 18.300 19.000 -0.063 0.000 0.819 125 A HN 0.273 nan 8.150 nan 0.000 0.442 126 L N -0.429 120.783 121.223 -0.018 0.000 2.043 126 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 126 L C 2.199 179.068 176.870 -0.002 0.000 1.075 126 L CA 1.765 56.602 54.840 -0.005 0.000 0.752 126 L CB -0.538 41.518 42.059 -0.004 0.000 0.891 126 L HN 0.337 nan 8.230 nan 0.000 0.432 127 D N -0.205 120.192 120.400 -0.005 0.000 2.350 127 D HA -0.109 4.530 4.640 -0.002 0.000 0.216 127 D C 1.762 178.061 176.300 -0.001 0.000 0.968 127 D CA 0.845 54.843 54.000 -0.003 0.000 0.894 127 D CB 0.213 41.009 40.800 -0.006 0.000 0.909 127 D HN 0.161 nan 8.370 nan 0.000 0.520 128 R N -1.148 119.352 120.500 0.000 0.000 2.543 128 R HA 0.413 4.752 4.340 -0.002 0.000 0.323 128 R C 0.877 177.181 176.300 0.007 0.000 1.002 128 R CA 0.219 56.321 56.100 0.003 0.000 1.106 128 R CB 1.044 31.345 30.300 0.003 0.000 1.280 128 R HN -0.033 nan 8.270 nan 0.000 0.549 129 A N 0.119 122.943 122.820 0.008 0.000 2.390 129 A HA 0.340 4.659 4.320 -0.002 0.000 0.232 129 A C 1.169 178.761 177.584 0.012 0.000 1.233 129 A CA 0.374 52.419 52.037 0.013 0.000 0.907 129 A CB 0.337 19.348 19.000 0.018 0.000 0.967 129 A HN 0.280 nan 8.150 nan 0.000 0.512 130 G N -0.035 108.771 108.800 0.009 0.000 2.246 130 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.273 130 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.273 130 G C 0.055 174.960 174.900 0.009 0.000 1.055 130 G CA 0.455 45.560 45.100 0.008 0.000 0.851 130 G HN 0.444 nan 8.290 nan 0.000 0.500 131 L N -0.835 120.393 121.223 0.010 0.000 2.466 131 L HA 0.312 4.651 4.340 -0.002 0.000 0.257 131 L C -0.019 176.855 176.870 0.007 0.000 1.189 131 L CA -1.744 53.102 54.840 0.010 0.000 0.813 131 L CB 0.379 42.445 42.059 0.011 0.000 1.118 131 L HN -0.053 nan 8.230 nan 0.000 0.471 132 P HA -0.216 nan 4.420 nan 0.000 0.217 132 P C 1.070 178.373 177.300 0.004 0.000 1.158 132 P CA 1.823 64.926 63.100 0.005 0.000 0.887 132 P CB -0.080 31.623 31.700 0.005 0.000 0.792 133 T N -5.301 109.255 114.554 0.004 0.000 3.163 133 T HA 0.209 4.558 4.350 -0.002 0.000 0.252 133 T C 0.607 175.308 174.700 0.002 0.000 1.056 133 T CA -0.360 61.741 62.100 0.003 0.000 0.947 133 T CB -0.685 68.184 68.868 0.002 0.000 1.016 133 T HN -0.122 nan 8.240 nan 0.000 0.554 134 S N 1.160 116.861 115.700 0.003 0.000 2.572 134 S HA 0.537 5.006 4.470 -0.002 0.000 0.279 134 S C 1.677 176.278 174.600 0.002 0.000 1.341 134 S CA -0.201 58.001 58.200 0.002 0.000 1.043 134 S CB 0.973 64.175 63.200 0.004 0.000 0.887 134 S HN 0.583 nan 8.310 nan 0.000 0.516 135 A N 1.907 124.727 122.820 0.001 0.000 1.929 135 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 135 A C 0.874 178.459 177.584 0.001 0.000 1.176 135 A CA 1.053 53.090 52.037 0.000 0.000 0.628 135 A CB -0.295 18.705 19.000 -0.001 0.000 0.816 135 A HN 0.906 nan 8.150 nan 0.000 0.444 136 E N -2.136 118.065 120.200 0.002 0.000 2.460 136 E HA 0.497 4.846 4.350 -0.002 0.000 0.277 136 E C -2.015 174.587 176.600 0.004 0.000 1.010 136 E CA -0.880 55.522 56.400 0.003 0.000 0.838 136 E CB 0.887 30.588 29.700 0.002 0.000 1.448 136 E HN -0.086 nan 8.360 nan 0.000 0.462 137 D N 0.161 120.563 120.400 0.004 0.000 2.389 137 D HA 0.186 4.825 4.640 -0.002 0.000 0.256 137 D C 0.042 176.346 176.300 0.006 0.000 1.239 137 D CA -0.517 53.487 54.000 0.006 0.000 0.925 137 D CB 1.273 42.077 40.800 0.006 0.000 1.145 137 D HN 0.323 nan 8.370 nan 0.000 0.542 138 K N 1.713 122.117 120.400 0.007 0.000 2.148 138 K HA -0.003 4.316 4.320 -0.002 0.000 0.204 138 K C 1.781 178.385 176.600 0.007 0.000 1.050 138 K CA 0.867 57.158 56.287 0.006 0.000 0.942 138 K CB -0.263 32.241 32.500 0.007 0.000 0.724 138 K HN 0.528 nan 8.250 nan 0.000 0.446 139 G N 1.359 110.165 108.800 0.009 0.000 2.421 139 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 139 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 139 G C 1.728 176.631 174.900 0.005 0.000 1.171 139 G CA 1.261 46.366 45.100 0.008 0.000 0.775 139 G HN 0.374 nan 8.290 nan 0.000 0.543 140 A N 0.282 123.105 122.820 0.006 0.000 1.902 140 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 140 A C 2.345 179.931 177.584 0.004 0.000 1.181 140 A CA 2.016 54.056 52.037 0.004 0.000 0.623 140 A CB -0.462 18.541 19.000 0.005 0.000 0.818 140 A HN 0.459 nan 8.150 nan 0.000 0.443 141 Q N -0.764 119.038 119.800 0.003 0.000 2.050 141 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 141 Q C 2.417 178.418 176.000 0.002 0.000 0.980 141 Q CA 1.425 57.230 55.803 0.003 0.000 0.840 141 Q CB -0.383 28.357 28.738 0.002 0.000 0.898 141 Q HN 0.681 nan 8.270 nan 0.000 0.424 142 A N 0.227 123.048 122.820 0.001 0.000 1.972 142 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 142 A C 2.152 179.736 177.584 -0.000 0.000 1.169 142 A CA 1.787 53.824 52.037 0.000 0.000 0.635 142 A CB -0.654 18.346 19.000 -0.001 0.000 0.810 142 A HN 0.317 nan 8.150 nan 0.000 0.446 143 T N -0.559 113.996 114.554 0.001 0.000 2.857 143 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 143 T C 1.858 176.559 174.700 0.003 0.000 1.048 143 T CA 1.275 63.376 62.100 0.001 0.000 1.139 143 T CB -0.306 68.563 68.868 0.001 0.000 0.874 143 T HN 0.157 nan 8.240 nan 0.000 0.455 144 V N 1.915 121.831 119.914 0.003 0.000 2.332 144 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 144 V C 2.891 178.987 176.094 0.004 0.000 1.055 144 V CA 1.809 64.112 62.300 0.004 0.000 1.038 144 V CB -1.184 30.641 31.823 0.003 0.000 0.651 144 V HN 0.532 nan 8.190 nan 0.000 0.450 145 A N -0.136 122.685 122.820 0.003 0.000 1.898 145 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 145 A C 2.442 180.028 177.584 0.004 0.000 1.181 145 A CA 2.017 54.056 52.037 0.003 0.000 0.620 145 A CB -0.804 18.197 19.000 0.001 0.000 0.819 145 A HN 0.562 nan 8.150 nan 0.000 0.442 146 A N -0.059 122.764 122.820 0.004 0.000 1.865 146 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 146 A C 2.202 179.792 177.584 0.010 0.000 1.191 146 A CA 1.591 53.631 52.037 0.006 0.000 0.623 146 A CB -0.695 18.307 19.000 0.003 0.000 0.826 146 A HN 0.473 nan 8.150 nan 0.000 0.444 147 L N -0.880 120.348 121.223 0.009 0.000 1.994 147 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 147 L C 3.150 180.026 176.870 0.011 0.000 1.071 147 L CA 1.212 56.059 54.840 0.011 0.000 0.745 147 L CB -0.765 41.300 42.059 0.010 0.000 0.892 147 L HN 0.449 nan 8.230 nan 0.000 0.431 148 A N -0.185 122.640 122.820 0.008 0.000 1.908 148 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 148 A C 2.353 179.943 177.584 0.010 0.000 1.181 148 A CA 2.469 54.511 52.037 0.008 0.000 0.627 148 A CB -0.934 18.070 19.000 0.006 0.000 0.818 148 A HN 0.440 nan 8.150 nan 0.000 0.445 149 T N 0.134 114.694 114.554 0.010 0.000 2.812 149 T HA 0.091 4.439 4.350 -0.002 0.000 0.264 149 T C 2.243 176.952 174.700 0.016 0.000 1.042 149 T CA 1.302 63.410 62.100 0.012 0.000 1.140 149 T CB -0.448 68.426 68.868 0.010 0.000 0.870 149 T HN 0.595 nan 8.240 nan 0.000 0.445 150 A N 1.518 124.349 122.820 0.018 0.000 1.883 150 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 150 A C 2.307 179.904 177.584 0.022 0.000 1.186 150 A CA 1.322 53.372 52.037 0.022 0.000 0.624 150 A CB -0.953 18.062 19.000 0.025 0.000 0.822 150 A HN 0.463 nan 8.150 nan 0.000 0.444 151 L N -1.037 120.196 121.223 0.017 0.000 2.056 151 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 151 L C 2.833 179.715 176.870 0.020 0.000 1.078 151 L CA 1.720 56.569 54.840 0.014 0.000 0.749 151 L CB -0.803 41.261 42.059 0.008 0.000 0.901 151 L HN 0.358 nan 8.230 nan 0.000 0.433 152 T N 0.263 114.829 114.554 0.020 0.000 2.684 152 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 152 T C 1.945 176.665 174.700 0.034 0.000 1.036 152 T CA 1.314 63.429 62.100 0.024 0.000 1.148 152 T CB -0.253 68.626 68.868 0.018 0.000 0.863 152 T HN 0.185 nan 8.240 nan 0.000 0.436 153 L N 0.388 121.629 121.223 0.031 0.000 2.083 153 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 153 L C 2.778 179.680 176.870 0.052 0.000 1.083 153 L CA 1.207 56.068 54.840 0.034 0.000 0.752 153 L CB -0.413 41.662 42.059 0.027 0.000 0.899 153 L HN 0.132 nan 8.230 nan 0.000 0.433 154 R N 0.376 120.910 120.500 0.055 0.000 2.081 154 R HA -0.224 4.115 4.340 -0.002 0.000 0.235 154 R C 2.192 178.580 176.300 0.146 0.000 1.131 154 R CA 1.510 57.657 56.100 0.077 0.000 0.960 154 R CB -0.103 30.220 30.300 0.039 0.000 0.856 154 R HN 0.176 nan 8.270 nan 0.000 0.436 155 E N 0.078 120.349 120.200 0.118 0.000 2.072 155 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 155 E C 1.796 178.540 176.600 0.240 0.000 0.985 155 E CA 1.304 57.815 56.400 0.186 0.000 0.801 155 E CB -0.142 29.607 29.700 0.082 0.000 0.750 155 E HN 0.392 nan 8.360 nan 0.000 0.452 156 L N -0.140 121.148 121.223 0.108 0.000 2.141 156 L HA -0.031 4.308 4.340 -0.002 0.000 0.209 156 L C 1.493 178.358 176.870 -0.008 0.000 1.094 156 L CA 0.632 55.499 54.840 0.045 0.000 0.763 156 L CB -0.139 41.935 42.059 0.025 0.000 0.908 156 L HN -0.024 nan 8.230 nan 0.000 0.437 157 R N -0.327 120.181 120.500 0.014 0.000 2.517 157 R HA 0.487 4.826 4.340 -0.002 0.000 0.250 157 R C 0.191 176.394 176.300 -0.162 0.000 1.213 157 R CA -0.333 55.745 56.100 -0.038 0.000 1.146 157 R CB 0.279 30.586 30.300 0.012 0.000 1.279 157 R HN 0.023 nan 8.270 nan 0.000 0.597 158 A N 1.849 124.595 122.820 -0.123 0.000 2.491 158 A HA 0.181 4.500 4.320 -0.002 0.000 0.261 158 A C -0.465 177.058 177.584 -0.102 0.000 1.101 158 A CA 0.294 52.230 52.037 -0.168 0.000 0.772 158 A CB -0.428 18.529 19.000 -0.072 0.000 1.043 158 A HN 0.836 nan 8.150 nan 0.000 0.501 159 H N -0.087 118.983 119.070 -0.000 0.000 3.037 159 H HA 0.728 5.282 4.556 -0.002 0.000 0.336 159 H C -0.801 174.527 175.328 -0.000 0.000 1.323 159 H CA -0.233 55.815 56.048 -0.000 0.000 1.159 159 H CB 1.021 30.782 29.762 -0.000 0.000 1.882 159 H HN 0.834 nan 8.280 nan 0.000 0.535 160 S N 0.000 115.803 115.700 0.172 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 160 S CA 0.000 58.261 58.200 0.101 0.000 1.107 160 S CB 0.000 63.227 63.200 0.045 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517