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 3mr8_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 2.212 122.110 119.914 -0.027 0.000 2.694 2 V HA 0.365 4.485 4.120 0.000 0.000 0.306 2 V C -0.414 175.652 176.094 -0.047 0.000 1.054 2 V CA 0.765 63.032 62.300 -0.054 0.000 1.161 2 V CB -0.007 31.777 31.823 -0.064 0.000 0.916 2 V HN 0.783 nan 8.190 nan 0.000 0.490 3 K N 5.459 125.820 120.400 -0.066 0.000 2.532 3 K HA 0.544 4.864 4.320 0.000 0.000 0.265 3 K C -1.674 174.888 176.600 -0.064 0.000 0.948 3 K CA -0.824 55.435 56.287 -0.045 0.000 0.842 3 K CB 2.211 34.694 32.500 -0.028 0.000 1.392 3 K HN 0.518 nan 8.250 nan 0.000 0.436 4 I N 2.816 123.364 120.570 -0.037 0.000 2.353 4 I HA 0.439 4.609 4.170 0.000 0.000 0.293 4 I C 0.113 176.215 176.117 -0.024 0.000 0.992 4 I CA -0.081 61.198 61.300 -0.036 0.000 1.268 4 I CB 0.884 38.882 38.000 -0.003 0.000 1.387 4 I HN 0.583 nan 8.210 nan 0.000 0.478 5 R N 4.077 124.563 120.500 -0.022 0.000 2.756 5 R HA 0.632 4.973 4.340 0.000 0.000 0.273 5 R C -1.976 174.333 176.300 0.015 0.000 1.030 5 R CA -1.088 55.003 56.100 -0.015 0.000 0.887 5 R CB 0.619 30.913 30.300 -0.011 0.000 1.274 5 R HN 0.188 nan 8.270 nan 0.000 0.461 6 L N 1.586 122.825 121.223 0.027 0.000 2.260 6 L HA 0.488 4.829 4.340 0.000 0.000 0.289 6 L C 0.032 177.033 176.870 0.218 0.000 1.057 6 L CA -0.105 54.816 54.840 0.135 0.000 0.811 6 L CB 1.242 43.333 42.059 0.053 0.000 1.184 6 L HN 0.787 nan 8.230 nan 0.000 0.429 7 A N 4.996 127.947 122.820 0.218 0.000 2.279 7 A HA 0.447 4.767 4.320 0.000 0.000 0.306 7 A C 0.501 178.116 177.584 0.051 0.000 1.300 7 A CA -0.534 51.581 52.037 0.130 0.000 0.925 7 A CB -0.044 19.076 19.000 0.199 0.000 1.152 7 A HN 0.711 nan 8.150 nan 0.000 0.544 8 R N 1.672 122.109 120.500 -0.104 0.000 2.694 8 R HA 0.523 4.863 4.340 0.000 0.000 0.268 8 R C -1.056 174.922 176.300 -0.537 0.000 1.061 8 R CA 0.530 56.468 56.100 -0.270 0.000 1.133 8 R CB 0.292 30.412 30.300 -0.299 0.000 1.020 8 R HN 0.630 nan 8.270 nan 0.000 0.475 9 F N -0.451 119.454 119.950 -0.076 0.000 3.413 9 F HA 0.468 4.995 4.527 0.000 0.000 0.328 9 F C 0.517 176.301 175.800 -0.027 0.000 1.209 9 F CA 0.248 58.238 58.000 -0.017 0.000 0.930 9 F CB 0.436 39.455 39.000 0.031 0.000 1.559 9 F HN 0.793 nan 8.300 nan 0.000 0.523 10 G N 0.799 109.747 108.800 0.247 0.000 2.880 10 G HA2 -0.075 3.885 3.960 0.000 0.000 0.617 10 G HA3 -0.075 3.885 3.960 0.000 0.000 0.617 10 G C -0.467 174.477 174.900 0.073 0.000 1.493 10 G CA -0.505 44.661 45.100 0.110 0.000 0.916 10 G HN 0.699 nan 8.290 nan 0.000 0.553 11 S N -0.067 115.666 115.700 0.054 0.000 2.606 11 S HA 0.318 4.788 4.470 0.000 0.000 0.257 11 S C 0.993 175.616 174.600 0.038 0.000 1.327 11 S CA 0.284 58.511 58.200 0.044 0.000 0.984 11 S CB 0.801 64.028 63.200 0.046 0.000 0.941 11 S HN 0.831 nan 8.310 nan 0.000 0.576 12 K N 0.279 120.698 120.400 0.032 0.000 2.414 12 K HA -0.048 4.272 4.320 0.000 0.000 0.272 12 K C 0.126 176.775 176.600 0.081 0.000 0.993 12 K CA 0.065 56.350 56.287 -0.004 0.000 0.964 12 K CB -0.001 32.508 32.500 0.015 0.000 0.925 12 K HN 0.725 nan 8.250 nan 0.000 0.487 13 H N -0.028 119.051 119.070 0.015 0.000 3.329 13 H HA -0.218 4.338 4.556 0.000 0.000 0.245 13 H C -0.467 174.877 175.328 0.026 0.000 1.099 13 H CA 1.217 57.276 56.048 0.018 0.000 1.186 13 H CB -1.031 28.740 29.762 0.015 0.000 1.243 13 H HN 0.606 nan 8.280 nan 0.000 0.319 14 N N 0.771 119.540 118.700 0.114 0.000 2.696 14 N HA 0.199 4.939 4.740 0.000 0.000 0.308 14 N C -2.899 172.698 175.510 0.146 0.000 1.915 14 N CA -1.716 51.413 53.050 0.132 0.000 0.906 14 N CB 0.684 39.255 38.487 0.139 0.000 1.284 14 N HN 0.027 nan 8.380 nan 0.000 0.488 15 P HA 0.102 nan 4.420 nan 0.000 0.265 15 P C -0.890 176.351 177.300 -0.099 0.000 1.193 15 P CA 0.528 63.575 63.100 -0.087 0.000 0.765 15 P CB 0.369 32.010 31.700 -0.098 0.000 0.823 16 H N 1.174 120.170 119.070 -0.123 0.000 2.699 16 H HA 0.273 4.829 4.556 0.000 0.000 0.256 16 H C -0.530 174.872 175.328 0.124 0.000 1.376 16 H CA -0.307 55.765 56.048 0.039 0.000 1.549 16 H CB -0.368 29.428 29.762 0.057 0.000 1.686 16 H HN 0.326 nan 8.280 nan 0.000 0.550 17 Y N 0.940 121.434 120.300 0.324 0.000 2.459 17 Y HA 0.111 4.661 4.550 0.000 0.000 0.349 17 Y C 1.047 177.180 175.900 0.389 0.000 1.266 17 Y CA 0.306 58.610 58.100 0.341 0.000 1.483 17 Y CB 0.642 39.301 38.460 0.331 0.000 1.362 17 Y HN 0.353 nan 8.280 nan 0.000 0.628 18 R N 2.681 123.489 120.500 0.513 0.000 2.545 18 R HA 0.383 4.723 4.340 0.000 0.000 0.289 18 R C -1.548 174.891 176.300 0.232 0.000 1.327 18 R CA -0.446 55.889 56.100 0.391 0.000 1.040 18 R CB 0.193 30.762 30.300 0.448 0.000 1.176 18 R HN 0.725 nan 8.270 nan 0.000 0.518 19 I N 4.299 124.971 120.570 0.169 0.000 2.821 19 I HA 0.012 4.182 4.170 0.000 0.000 0.294 19 I C 0.099 176.210 176.117 -0.010 0.000 1.210 19 I CA 0.545 61.880 61.300 0.059 0.000 1.430 19 I CB 0.657 38.668 38.000 0.018 0.000 1.356 19 I HN 0.301 nan 8.210 nan 0.000 0.563 20 V N 6.951 126.842 119.914 -0.038 0.000 3.225 20 V HA 0.448 4.568 4.120 0.000 0.000 0.293 20 V C -0.986 175.049 176.094 -0.099 0.000 1.405 20 V CA -0.740 61.489 62.300 -0.118 0.000 1.038 20 V CB 2.684 34.353 31.823 -0.256 0.000 1.123 20 V HN 0.480 nan 8.190 nan 0.000 0.447 21 V N 2.304 122.119 119.914 -0.165 0.000 2.472 21 V HA 1.010 5.130 4.120 0.000 0.000 0.290 21 V C 0.082 176.078 176.094 -0.163 0.000 1.037 21 V CA 0.819 62.973 62.300 -0.242 0.000 0.908 21 V CB 0.766 32.234 31.823 -0.592 0.000 0.985 21 V HN 1.397 nan 8.190 nan 0.000 0.454 22 T N 0.179 114.657 114.554 -0.127 0.000 2.606 22 T HA 0.492 4.842 4.350 0.000 0.000 0.232 22 T C -1.130 173.521 174.700 -0.080 0.000 0.853 22 T CA -0.034 62.028 62.100 -0.063 0.000 1.301 22 T CB 1.231 70.106 68.868 0.012 0.000 1.633 22 T HN 0.854 nan 8.240 nan 0.000 0.448 23 D N -0.784 119.591 120.400 -0.041 0.000 2.934 23 D HA 0.600 5.240 4.640 0.000 0.000 0.230 23 D C 0.955 177.242 176.300 -0.022 0.000 1.204 23 D CA -0.113 53.865 54.000 -0.037 0.000 0.873 23 D CB 2.349 43.130 40.800 -0.031 0.000 1.645 23 D HN 0.753 nan 8.370 nan 0.000 0.502 24 A N 3.546 126.355 122.820 -0.020 0.000 2.084 24 A HA -0.163 4.157 4.320 0.000 0.000 0.221 24 A C 1.513 179.091 177.584 -0.010 0.000 1.161 24 A CA 1.138 53.167 52.037 -0.013 0.000 0.653 24 A CB -0.233 18.760 19.000 -0.012 0.000 0.802 24 A HN 0.574 nan 8.150 nan 0.000 0.457 25 R N -0.593 119.901 120.500 -0.011 0.000 2.547 25 R HA 0.169 4.509 4.340 0.000 0.000 0.258 25 R C 0.080 176.375 176.300 -0.009 0.000 1.115 25 R CA -0.100 55.995 56.100 -0.009 0.000 1.152 25 R CB 0.087 30.381 30.300 -0.008 0.000 1.221 25 R HN 0.255 nan 8.270 nan 0.000 0.539 26 R N 1.232 121.727 120.500 -0.008 0.000 2.943 26 R HA 0.323 4.663 4.340 0.000 0.000 0.246 26 R C 0.163 176.460 176.300 -0.006 0.000 1.201 26 R CA -0.680 55.416 56.100 -0.007 0.000 1.056 26 R CB 0.863 31.161 30.300 -0.003 0.000 1.243 26 R HN -0.039 nan 8.270 nan 0.000 0.498 27 K N 0.376 120.771 120.400 -0.008 0.000 2.210 27 K HA 0.344 4.664 4.320 0.000 0.000 0.236 27 K C 0.876 177.472 176.600 -0.008 0.000 1.016 27 K CA -0.575 55.706 56.287 -0.010 0.000 0.913 27 K CB 1.293 33.783 32.500 -0.017 0.000 1.141 27 K HN 0.480 nan 8.250 nan 0.000 0.462 28 R N 0.055 120.547 120.500 -0.014 0.000 2.070 28 R HA -0.133 4.207 4.340 0.000 0.000 0.232 28 R C 0.462 176.736 176.300 -0.044 0.000 1.138 28 R CA 2.109 58.201 56.100 -0.014 0.000 0.936 28 R CB -0.210 30.082 30.300 -0.014 0.000 0.839 28 R HN 0.621 nan 8.270 nan 0.000 0.429 29 D N 0.177 120.526 120.400 -0.084 0.000 2.319 29 D HA 0.109 4.749 4.640 0.000 0.000 0.230 29 D C 0.292 176.547 176.300 -0.075 0.000 1.094 29 D CA 0.377 54.286 54.000 -0.152 0.000 0.856 29 D CB 0.237 40.926 40.800 -0.184 0.000 0.915 29 D HN 0.383 nan 8.370 nan 0.000 0.517 30 G N 0.393 109.174 108.800 -0.031 0.000 2.653 30 G HA2 0.028 3.988 3.960 0.000 0.000 0.265 30 G HA3 0.028 3.988 3.960 0.000 0.000 0.265 30 G C 0.246 175.126 174.900 -0.032 0.000 1.237 30 G CA -0.564 44.521 45.100 -0.025 0.000 0.946 30 G HN 0.091 nan 8.290 nan 0.000 0.522 31 K N -0.619 119.732 120.400 -0.080 0.000 2.414 31 K HA 0.185 4.505 4.320 0.000 0.000 0.272 31 K C -0.686 175.853 176.600 -0.100 0.000 0.993 31 K CA -0.023 56.152 56.287 -0.186 0.000 0.964 31 K CB 0.185 32.600 32.500 -0.142 0.000 0.925 31 K HN 0.568 nan 8.250 nan 0.000 0.487 32 Y N 0.969 121.284 120.300 0.026 0.000 2.602 32 Y HA 0.362 4.912 4.550 0.000 0.000 0.342 32 Y C 0.688 176.577 175.900 -0.019 0.000 1.029 32 Y CA -1.474 56.626 58.100 -0.000 0.000 1.080 32 Y CB 0.642 39.119 38.460 0.027 0.000 1.284 32 Y HN 0.251 nan 8.280 nan 0.000 0.485 33 I N 0.008 120.689 120.570 0.185 0.000 2.406 33 I HA 0.045 4.215 4.170 0.000 0.000 0.249 33 I C 0.405 176.606 176.117 0.141 0.000 1.122 33 I CA 1.338 62.674 61.300 0.060 0.000 1.431 33 I CB -0.533 37.362 38.000 -0.175 0.000 1.087 33 I HN 0.764 nan 8.210 nan 0.000 0.424 34 E N 1.133 121.405 120.200 0.119 0.000 2.647 34 E HA 0.085 4.435 4.350 0.000 0.000 0.320 34 E C -1.087 175.482 176.600 -0.052 0.000 0.951 34 E CA -0.330 56.145 56.400 0.126 0.000 0.809 34 E CB 1.850 31.707 29.700 0.262 0.000 1.295 34 E HN 0.082 nan 8.360 nan 0.000 0.407 35 K N 5.722 126.025 120.400 -0.161 0.000 2.349 35 K HA 0.213 4.533 4.320 0.000 0.000 0.289 35 K C 1.307 177.872 176.600 -0.059 0.000 1.064 35 K CA -0.072 56.053 56.287 -0.270 0.000 0.947 35 K CB 0.249 32.547 32.500 -0.337 0.000 1.007 35 K HN 0.575 nan 8.250 nan 0.000 0.478 36 I N 0.687 121.234 120.570 -0.038 0.000 2.927 36 I HA 0.352 4.522 4.170 0.000 0.000 0.268 36 I C 0.751 176.842 176.117 -0.042 0.000 1.153 36 I CA -0.165 61.139 61.300 0.006 0.000 1.459 36 I CB 0.466 38.495 38.000 0.048 0.000 1.149 36 I HN 0.604 nan 8.210 nan 0.000 0.443 37 G N 0.345 109.112 108.800 -0.055 0.000 2.550 37 G HA2 0.529 4.489 3.960 0.000 0.000 0.293 37 G HA3 0.529 4.489 3.960 0.000 0.000 0.293 37 G C -1.908 172.983 174.900 -0.016 0.000 1.402 37 G CA -0.406 44.609 45.100 -0.143 0.000 0.784 37 G HN 0.312 nan 8.290 nan 0.000 0.482 38 Y N -1.822 118.530 120.300 0.087 0.000 2.665 38 Y HA 0.890 5.440 4.550 0.000 0.000 0.336 38 Y C -1.132 174.918 175.900 0.249 0.000 1.085 38 Y CA -2.426 55.772 58.100 0.164 0.000 1.096 38 Y CB 1.899 40.441 38.460 0.137 0.000 1.301 38 Y HN 0.918 nan 8.280 nan 0.000 0.493 39 Y N 0.479 121.032 120.300 0.421 0.000 2.480 39 Y HA 0.447 4.997 4.550 0.000 0.000 0.329 39 Y C -2.303 173.798 175.900 0.335 0.000 1.127 39 Y CA -1.160 57.136 58.100 0.327 0.000 1.037 39 Y CB 1.935 40.525 38.460 0.217 0.000 1.320 39 Y HN 0.834 nan 8.280 nan 0.000 0.446 40 D N 7.962 128.072 120.400 -0.484 0.000 2.440 40 D HA 0.394 5.034 4.640 0.000 0.000 0.239 40 D C -2.123 173.704 176.300 -0.790 0.000 1.084 40 D CA -2.603 51.077 54.000 -0.533 0.000 0.843 40 D CB 2.446 43.092 40.800 -0.257 0.000 1.097 40 D HN 0.368 nan 8.370 nan 0.000 0.531 41 P HA -0.064 nan 4.420 nan 0.000 0.221 41 P C 0.899 178.108 177.300 -0.151 0.000 1.150 41 P CA 0.596 63.599 63.100 -0.161 0.000 0.800 41 P CB 0.526 32.370 31.700 0.240 0.000 0.787 42 R N 0.121 120.503 120.500 -0.197 0.000 2.276 42 R HA 0.101 4.441 4.340 0.000 0.000 0.196 42 R C 0.438 176.597 176.300 -0.235 0.000 0.961 42 R CA 0.008 56.009 56.100 -0.164 0.000 1.024 42 R CB -0.333 29.903 30.300 -0.107 0.000 0.940 42 R HN 0.144 nan 8.270 nan 0.000 0.480 43 K N 0.756 120.973 120.400 -0.306 0.000 3.653 43 K HA -0.183 4.137 4.320 0.000 0.000 0.275 43 K C 0.864 177.317 176.600 -0.245 0.000 0.962 43 K CA 0.702 56.723 56.287 -0.443 0.000 0.773 43 K CB -1.563 30.378 32.500 -0.932 0.000 1.463 43 K HN 0.440 nan 8.250 nan 0.000 0.450 44 T N -2.801 111.705 114.554 -0.080 0.000 2.623 44 T HA -0.121 4.229 4.350 0.000 0.000 0.254 44 T C 1.365 176.084 174.700 0.031 0.000 1.075 44 T CA 1.197 63.288 62.100 -0.014 0.000 1.177 44 T CB -0.375 68.520 68.868 0.046 0.000 0.869 44 T HN 0.525 nan 8.240 nan 0.000 0.403 45 T N 0.698 115.314 114.554 0.103 0.000 2.849 45 T HA 0.384 4.734 4.350 0.000 0.000 0.284 45 T C -1.998 172.849 174.700 0.245 0.000 1.004 45 T CA -1.675 60.505 62.100 0.135 0.000 1.021 45 T CB 0.808 69.751 68.868 0.124 0.000 1.013 45 T HN 0.177 nan 8.240 nan 0.000 0.527 46 P HA 0.181 nan 4.420 nan 0.000 0.263 46 P C -0.396 177.065 177.300 0.267 0.000 1.386 46 P CA 0.264 63.540 63.100 0.293 0.000 0.797 46 P CB -0.069 31.732 31.700 0.168 0.000 1.381 47 D N -0.438 120.130 120.400 0.280 0.000 2.740 47 D HA 0.036 4.676 4.640 0.000 0.000 0.301 47 D C 1.100 177.552 176.300 0.253 0.000 1.408 47 D CA -0.279 53.831 54.000 0.184 0.000 0.808 47 D CB -0.413 40.503 40.800 0.193 0.000 1.128 47 D HN 0.346 nan 8.370 nan 0.000 0.465 48 W N 0.928 122.294 121.300 0.111 0.000 3.109 48 W HA 0.282 4.942 4.660 0.000 0.000 0.242 48 W C -0.355 176.236 176.519 0.120 0.000 1.318 48 W CA -0.088 57.291 57.345 0.058 0.000 1.491 48 W CB -0.598 28.819 29.460 -0.071 0.000 1.120 48 W HN -0.055 nan 8.180 nan 0.000 0.715 49 L N 0.928 122.080 121.223 -0.119 0.000 2.643 49 L HA 0.564 4.904 4.340 0.000 0.000 0.256 49 L C -1.356 175.327 176.870 -0.312 0.000 0.931 49 L CA -1.019 53.711 54.840 -0.184 0.000 0.895 49 L CB 1.782 43.627 42.059 -0.357 0.000 1.430 49 L HN -0.113 nan 8.230 nan 0.000 0.419 50 K N 3.627 123.749 120.400 -0.464 0.000 2.583 50 K HA 0.711 5.031 4.320 0.000 0.000 0.260 50 K C -2.407 173.941 176.600 -0.419 0.000 0.931 50 K CA -0.365 55.630 56.287 -0.488 0.000 0.849 50 K CB 2.109 34.208 32.500 -0.669 0.000 1.347 50 K HN 0.453 nan 8.250 nan 0.000 0.425 51 V N 2.729 122.490 119.914 -0.254 0.000 2.668 51 V HA 0.218 4.338 4.120 0.000 0.000 0.304 51 V C -0.468 175.550 176.094 -0.127 0.000 1.071 51 V CA -0.988 61.206 62.300 -0.176 0.000 0.894 51 V CB 1.798 33.538 31.823 -0.139 0.000 1.008 51 V HN 0.743 nan 8.190 nan 0.000 0.425 52 D N 3.409 123.755 120.400 -0.091 0.000 2.489 52 D HA 0.040 4.680 4.640 0.000 0.000 0.237 52 D C 1.395 177.660 176.300 -0.058 0.000 1.212 52 D CA 0.184 54.147 54.000 -0.062 0.000 1.058 52 D CB 1.212 41.993 40.800 -0.030 0.000 1.098 52 D HN 0.543 nan 8.370 nan 0.000 0.509 53 V N 1.432 121.298 119.914 -0.080 0.000 2.568 53 V HA -0.201 3.919 4.120 0.000 0.000 0.253 53 V C 1.884 177.930 176.094 -0.080 0.000 1.072 53 V CA 1.096 63.339 62.300 -0.095 0.000 1.084 53 V CB -0.279 31.478 31.823 -0.109 0.000 0.676 53 V HN 0.240 nan 8.190 nan 0.000 0.469 54 E N 1.533 121.691 120.200 -0.069 0.000 2.012 54 E HA -0.178 4.172 4.350 0.000 0.000 0.197 54 E C 2.444 179.000 176.600 -0.073 0.000 1.007 54 E CA 1.986 58.343 56.400 -0.071 0.000 0.816 54 E CB -0.398 29.256 29.700 -0.077 0.000 0.762 54 E HN 0.673 nan 8.360 nan 0.000 0.451 55 R N 0.527 120.980 120.500 -0.079 0.000 2.237 55 R HA 0.052 4.392 4.340 0.000 0.000 0.219 55 R C 2.228 178.518 176.300 -0.017 0.000 1.080 55 R CA 0.741 56.772 56.100 -0.116 0.000 0.995 55 R CB -0.229 30.015 30.300 -0.094 0.000 0.875 55 R HN 0.088 nan 8.270 nan 0.000 0.462 56 A N 1.572 124.414 122.820 0.037 0.000 1.877 56 A HA -0.131 4.189 4.320 0.000 0.000 0.216 56 A C 2.055 179.655 177.584 0.027 0.000 1.186 56 A CA 0.942 53.024 52.037 0.076 0.000 0.620 56 A CB -0.240 18.748 19.000 -0.019 0.000 0.822 56 A HN 0.071 nan 8.150 nan 0.000 0.443 57 R N -1.700 118.779 120.500 -0.035 0.000 2.105 57 R HA -0.163 4.177 4.340 0.000 0.000 0.239 57 R C 1.970 178.256 176.300 -0.024 0.000 1.135 57 R CA 1.682 57.756 56.100 -0.043 0.000 0.967 57 R CB -0.941 29.328 30.300 -0.052 0.000 0.861 57 R HN 0.754 nan 8.270 nan 0.000 0.442 58 Y N -0.157 120.023 120.300 -0.200 0.000 2.089 58 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 58 Y C 1.960 177.708 175.900 -0.253 0.000 1.139 58 Y CA 1.637 59.544 58.100 -0.322 0.000 1.123 58 Y CB -0.714 37.399 38.460 -0.579 0.000 0.980 58 Y HN 0.016 nan 8.280 nan 0.000 0.493 59 W N 0.098 121.389 121.300 -0.014 0.000 2.468 59 W HA -0.114 4.546 4.660 0.000 0.000 0.262 59 W C 2.014 178.468 176.519 -0.108 0.000 1.241 59 W CA 0.495 57.781 57.345 -0.098 0.000 1.232 59 W CB -0.211 29.261 29.460 0.021 0.000 1.124 59 W HN 0.118 nan 8.180 nan 0.000 0.597 60 L N -0.846 120.433 121.223 0.095 0.000 2.209 60 L HA -0.108 4.232 4.340 0.000 0.000 0.207 60 L C 2.661 179.523 176.870 -0.015 0.000 1.094 60 L CA 0.974 55.844 54.840 0.049 0.000 0.790 60 L CB -0.868 41.215 42.059 0.040 0.000 0.932 60 L HN -0.107 nan 8.230 nan 0.000 0.447 61 S N 0.210 115.857 115.700 -0.088 0.000 2.382 61 S HA -0.132 4.338 4.470 0.000 0.000 0.228 61 S C 1.788 176.310 174.600 -0.129 0.000 1.027 61 S CA 1.510 59.642 58.200 -0.113 0.000 0.991 61 S CB -0.148 62.960 63.200 -0.155 0.000 0.823 61 S HN 0.329 nan 8.310 nan 0.000 0.469 62 V N -1.125 118.674 119.914 -0.192 0.000 3.573 62 V HA 0.484 4.604 4.120 0.000 0.000 0.270 62 V C 0.959 177.035 176.094 -0.029 0.000 1.221 62 V CA 0.158 62.383 62.300 -0.125 0.000 1.163 62 V CB -1.463 30.264 31.823 -0.160 0.000 0.847 62 V HN 0.669 nan 8.190 nan 0.000 0.468 63 G N -0.203 108.591 108.800 -0.009 0.000 3.285 63 G HA2 0.408 4.368 3.960 0.000 0.000 0.685 63 G HA3 0.408 4.368 3.960 0.000 0.000 0.685 63 G C -0.357 174.570 174.900 0.044 0.000 0.938 63 G CA -0.106 45.006 45.100 0.021 0.000 0.778 63 G HN 2.122 nan 8.290 nan 0.000 0.515 64 A N 3.434 126.287 122.820 0.054 0.000 2.541 64 A HA 0.642 4.962 4.320 0.000 0.000 0.285 64 A C -0.125 177.484 177.584 0.043 0.000 1.058 64 A CA -0.479 51.587 52.037 0.049 0.000 0.886 64 A CB 1.057 20.101 19.000 0.074 0.000 1.411 64 A HN 0.879 nan 8.150 nan 0.000 0.403 65 Q N 2.542 122.357 119.800 0.025 0.000 2.262 65 Q HA 0.246 4.586 4.340 0.000 0.000 0.272 65 Q C -2.382 173.628 176.000 0.018 0.000 1.076 65 Q CA -0.896 54.920 55.803 0.022 0.000 0.905 65 Q CB 0.501 29.244 28.738 0.010 0.000 1.182 65 Q HN 0.488 nan 8.270 nan 0.000 0.390 66 P HA 0.185 nan 4.420 nan 0.000 0.281 66 P C -0.479 176.824 177.300 0.004 0.000 1.264 66 P CA -0.481 62.633 63.100 0.022 0.000 0.824 66 P CB 0.611 32.344 31.700 0.055 0.000 1.092 67 T N 0.385 114.931 114.554 -0.012 0.000 2.900 67 T HA 0.030 4.381 4.350 0.000 0.000 0.307 67 T C 1.067 175.748 174.700 -0.032 0.000 1.065 67 T CA -0.075 62.008 62.100 -0.028 0.000 1.105 67 T CB 0.053 68.893 68.868 -0.046 0.000 0.979 67 T HN 0.374 nan 8.240 nan 0.000 0.544 68 D N 1.671 122.048 120.400 -0.038 0.000 2.104 68 D HA -0.126 4.514 4.640 0.000 0.000 0.194 68 D C 2.431 178.697 176.300 -0.056 0.000 0.994 68 D CA 1.981 55.956 54.000 -0.042 0.000 0.830 68 D CB -0.509 40.266 40.800 -0.041 0.000 0.959 68 D HN 0.785 nan 8.370 nan 0.000 0.452 69 T N -1.457 113.050 114.554 -0.079 0.000 3.035 69 T HA 0.142 4.492 4.350 0.000 0.000 0.268 69 T C 1.934 176.551 174.700 -0.139 0.000 1.109 69 T CA 1.028 63.058 62.100 -0.117 0.000 1.119 69 T CB 0.045 68.818 68.868 -0.158 0.000 0.900 69 T HN 0.078 nan 8.240 nan 0.000 0.503 70 A N 2.024 124.784 122.820 -0.100 0.000 1.898 70 A HA 0.110 4.430 4.320 0.000 0.000 0.214 70 A C 2.578 180.153 177.584 -0.016 0.000 1.183 70 A CA 0.441 52.430 52.037 -0.079 0.000 0.622 70 A CB -0.416 18.555 19.000 -0.048 0.000 0.824 70 A HN 0.292 nan 8.150 nan 0.000 0.444 71 R N -0.035 120.473 120.500 0.014 0.000 2.117 71 R HA -0.182 4.158 4.340 0.000 0.000 0.243 71 R C 2.354 178.692 176.300 0.063 0.000 1.143 71 R CA 1.603 57.747 56.100 0.073 0.000 0.968 71 R CB -0.723 29.576 30.300 -0.002 0.000 0.863 71 R HN 0.716 nan 8.270 nan 0.000 0.444 72 R N 1.182 121.678 120.500 -0.007 0.000 2.080 72 R HA -0.129 4.211 4.340 0.000 0.000 0.236 72 R C 2.324 178.625 176.300 0.001 0.000 1.137 72 R CA 1.589 57.681 56.100 -0.014 0.000 0.943 72 R CB -0.495 29.774 30.300 -0.052 0.000 0.846 72 R HN 0.196 nan 8.270 nan 0.000 0.431 73 L N 0.960 122.151 121.223 -0.054 0.000 2.083 73 L HA -0.163 4.178 4.340 0.000 0.000 0.209 73 L C 2.574 179.434 176.870 -0.017 0.000 1.083 73 L CA 1.025 55.822 54.840 -0.072 0.000 0.752 73 L CB -0.413 41.549 42.059 -0.161 0.000 0.899 73 L HN 0.261 nan 8.230 nan 0.000 0.433 74 L N -0.667 120.580 121.223 0.040 0.000 2.156 74 L HA -0.150 4.190 4.340 0.000 0.000 0.208 74 L C 2.800 179.783 176.870 0.188 0.000 1.095 74 L CA 0.940 55.809 54.840 0.049 0.000 0.770 74 L CB -0.513 41.585 42.059 0.066 0.000 0.914 74 L HN 0.238 nan 8.230 nan 0.000 0.439 75 R N 0.391 121.087 120.500 0.326 0.000 2.062 75 R HA -0.154 4.186 4.340 0.000 0.000 0.231 75 R C 2.301 178.686 176.300 0.141 0.000 1.136 75 R CA 1.434 57.721 56.100 0.311 0.000 0.948 75 R CB -0.086 30.292 30.300 0.130 0.000 0.845 75 R HN 0.399 nan 8.270 nan 0.000 0.430 76 Q N -0.628 119.215 119.800 0.072 0.000 2.291 76 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 76 Q C 1.782 177.775 176.000 -0.010 0.000 0.970 76 Q CA 1.194 57.016 55.803 0.031 0.000 0.876 76 Q CB 0.112 28.864 28.738 0.024 0.000 0.935 76 Q HN 0.408 nan 8.270 nan 0.000 0.455 77 A N 0.424 123.230 122.820 -0.022 0.000 2.123 77 A HA 0.231 4.551 4.320 0.000 0.000 0.214 77 A C 1.383 178.936 177.584 -0.052 0.000 1.152 77 A CA 0.744 52.741 52.037 -0.067 0.000 0.728 77 A CB -0.280 18.661 19.000 -0.098 0.000 0.814 77 A HN 0.403 nan 8.150 nan 0.000 0.464 78 G N -0.835 107.964 108.800 -0.000 0.000 2.324 78 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 78 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 78 G C 0.506 175.363 174.900 -0.072 0.000 1.079 78 G CA 0.237 45.346 45.100 0.015 0.000 1.026 78 G HN 0.679 nan 8.290 nan 0.000 0.506 79 V N -0.935 118.846 119.914 -0.222 0.000 2.878 79 V HA 0.100 4.220 4.120 0.000 0.000 0.250 79 V C 2.183 177.986 176.094 -0.485 0.000 1.075 79 V CA 1.994 64.014 62.300 -0.466 0.000 1.096 79 V CB -0.476 30.884 31.823 -0.771 0.000 0.724 79 V HN 0.504 nan 8.190 nan 0.000 0.467 80 F N -0.373 119.568 119.950 -0.014 0.000 2.714 80 F HA 0.310 4.837 4.527 0.000 0.000 0.294 80 F C 1.400 177.194 175.800 -0.011 0.000 1.120 80 F CA -0.370 57.623 58.000 -0.011 0.000 1.398 80 F CB -0.150 38.843 39.000 -0.011 0.000 1.120 80 F HN -0.086 nan 8.300 nan 0.000 0.589 81 R N 2.072 122.656 120.500 0.141 0.000 2.694 81 R HA 0.042 4.382 4.340 0.000 0.000 0.268 81 R C 1.035 177.360 176.300 0.042 0.000 1.061 81 R CA 0.727 56.876 56.100 0.082 0.000 1.133 81 R CB 0.479 30.813 30.300 0.056 0.000 1.020 81 R HN 0.312 nan 8.270 nan 0.000 0.475 82 Q N 0.780 120.599 119.800 0.033 0.000 1.917 82 Q HA 0.048 4.388 4.340 0.000 0.000 0.188 82 Q C -0.523 175.486 176.000 0.014 0.000 0.674 82 Q CA -0.048 55.766 55.803 0.018 0.000 0.789 82 Q CB 0.088 28.837 28.738 0.019 0.000 1.231 82 Q HN 0.647 nan 8.270 nan 0.000 0.408 83 E N 0.000 120.211 120.200 0.018 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440