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 3d5a_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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 2.342 122.241 119.914 -0.025 0.000 2.720 2 V HA 0.301 4.421 4.120 0.000 0.000 0.307 2 V C -0.327 175.740 176.094 -0.045 0.000 1.071 2 V CA 0.879 63.147 62.300 -0.052 0.000 1.199 2 V CB -0.050 31.727 31.823 -0.076 0.000 0.900 2 V HN 0.822 nan 8.190 nan 0.000 0.494 3 K N 5.326 125.691 120.400 -0.058 0.000 2.512 3 K HA 0.589 4.909 4.320 0.000 0.000 0.263 3 K C -1.623 174.945 176.600 -0.053 0.000 0.966 3 K CA -0.913 55.352 56.287 -0.038 0.000 0.851 3 K CB 2.298 34.786 32.500 -0.020 0.000 1.395 3 K HN 0.504 nan 8.250 nan 0.000 0.440 4 I N 3.067 123.622 120.570 -0.026 0.000 2.312 4 I HA 0.330 4.500 4.170 0.000 0.000 0.290 4 I C 0.108 176.221 176.117 -0.005 0.000 1.008 4 I CA -0.089 61.197 61.300 -0.022 0.000 1.226 4 I CB 0.714 38.718 38.000 0.007 0.000 1.371 4 I HN 0.540 nan 8.210 nan 0.000 0.468 5 R N 4.505 125.006 120.500 0.002 0.000 2.906 5 R HA 0.741 5.081 4.340 0.000 0.000 0.258 5 R C -1.677 174.654 176.300 0.051 0.000 1.156 5 R CA -1.085 55.022 56.100 0.013 0.000 0.996 5 R CB 0.850 31.157 30.300 0.011 0.000 1.259 5 R HN 0.148 nan 8.270 nan 0.000 0.462 6 L N 1.615 122.874 121.223 0.060 0.000 2.255 6 L HA 0.479 4.819 4.340 0.000 0.000 0.289 6 L C -0.004 177.014 176.870 0.247 0.000 1.046 6 L CA -0.129 54.807 54.840 0.161 0.000 0.816 6 L CB 1.164 43.256 42.059 0.055 0.000 1.197 6 L HN 0.807 nan 8.230 nan 0.000 0.427 7 A N 4.726 127.709 122.820 0.273 0.000 2.354 7 A HA 0.609 4.929 4.320 0.000 0.000 0.269 7 A C 0.207 177.914 177.584 0.204 0.000 1.109 7 A CA -0.461 51.708 52.037 0.220 0.000 0.800 7 A CB 0.326 19.517 19.000 0.318 0.000 1.045 7 A HN 0.696 nan 8.150 nan 0.000 0.489 8 R N 1.204 121.658 120.500 -0.078 0.000 2.474 8 R HA 0.703 5.043 4.340 0.000 0.000 0.295 8 R C -1.461 174.510 176.300 -0.549 0.000 0.980 8 R CA -0.170 55.805 56.100 -0.208 0.000 0.934 8 R CB 0.592 30.783 30.300 -0.182 0.000 1.101 8 R HN 0.667 nan 8.270 nan 0.000 0.469 9 F N 0.420 120.342 119.950 -0.047 0.000 3.168 9 F HA 0.596 5.124 4.527 0.000 0.000 0.330 9 F C 0.587 176.371 175.800 -0.026 0.000 1.220 9 F CA 0.221 58.212 58.000 -0.015 0.000 0.960 9 F CB 1.039 40.051 39.000 0.020 0.000 1.501 9 F HN 0.786 nan 8.300 nan 0.000 0.521 10 G N 0.553 109.492 108.800 0.230 0.000 2.828 10 G HA2 -0.030 3.930 3.960 0.000 0.000 0.463 10 G HA3 -0.030 3.930 3.960 0.000 0.000 0.463 10 G C -0.749 174.198 174.900 0.079 0.000 1.394 10 G CA -0.579 44.587 45.100 0.109 0.000 0.862 10 G HN 0.704 nan 8.290 nan 0.000 0.540 11 S N -0.381 115.359 115.700 0.066 0.000 2.655 11 S HA 0.463 4.933 4.470 0.000 0.000 0.265 11 S C 0.783 175.411 174.600 0.047 0.000 1.240 11 S CA -0.038 58.193 58.200 0.051 0.000 0.986 11 S CB 1.211 64.441 63.200 0.049 0.000 0.985 11 S HN 0.812 nan 8.310 nan 0.000 0.562 12 K N 0.463 120.889 120.400 0.044 0.000 2.448 12 K HA -0.044 4.277 4.320 0.000 0.000 0.278 12 K C 0.124 176.796 176.600 0.120 0.000 1.009 12 K CA 0.224 56.531 56.287 0.033 0.000 0.995 12 K CB -0.049 32.485 32.500 0.057 0.000 0.917 12 K HN 0.737 nan 8.250 nan 0.000 0.481 13 H N 0.435 119.504 119.070 -0.002 0.000 3.631 13 H HA -0.213 4.343 4.556 0.000 0.000 0.202 13 H C -0.465 174.861 175.328 -0.003 0.000 1.029 13 H CA 1.316 57.362 56.048 -0.003 0.000 1.208 13 H CB -0.906 28.856 29.762 -0.000 0.000 1.124 13 H HN 0.661 nan 8.280 nan 0.000 0.329 14 N N 1.223 119.981 118.700 0.096 0.000 2.806 14 N HA 0.208 4.948 4.740 0.000 0.000 0.315 14 N C -2.893 172.670 175.510 0.089 0.000 1.738 14 N CA -1.656 51.455 53.050 0.102 0.000 0.993 14 N CB 0.661 39.235 38.487 0.145 0.000 1.324 14 N HN 0.060 nan 8.380 nan 0.000 0.493 15 P HA 0.126 nan 4.420 nan 0.000 0.268 15 P C -1.058 176.024 177.300 -0.363 0.000 1.204 15 P CA 0.418 63.384 63.100 -0.223 0.000 0.768 15 P CB 0.435 31.983 31.700 -0.253 0.000 0.842 16 H N 1.293 120.193 119.070 -0.283 0.000 3.108 16 H HA 0.362 4.918 4.556 0.000 0.000 0.329 16 H C -0.713 174.556 175.328 -0.098 0.000 0.978 16 H CA -0.203 55.766 56.048 -0.132 0.000 1.413 16 H CB 0.392 30.139 29.762 -0.025 0.000 1.670 16 H HN 0.352 nan 8.280 nan 0.000 0.512 17 Y N 1.374 121.832 120.300 0.264 0.000 2.354 17 Y HA 0.420 4.970 4.550 0.000 0.000 0.322 17 Y C 0.691 176.812 175.900 0.367 0.000 1.253 17 Y CA -0.579 57.708 58.100 0.312 0.000 1.272 17 Y CB 1.219 39.884 38.460 0.342 0.000 1.255 17 Y HN 0.363 nan 8.280 nan 0.000 0.500 18 R N 2.903 123.709 120.500 0.510 0.000 2.472 18 R HA 0.416 4.756 4.340 0.000 0.000 0.294 18 R C -1.538 174.921 176.300 0.265 0.000 1.243 18 R CA -0.422 55.918 56.100 0.400 0.000 1.023 18 R CB 0.207 30.772 30.300 0.442 0.000 1.157 18 R HN 0.727 nan 8.270 nan 0.000 0.530 19 I N 4.398 125.092 120.570 0.207 0.000 2.752 19 I HA 0.003 4.173 4.170 0.000 0.000 0.286 19 I C 0.014 176.144 176.117 0.022 0.000 1.180 19 I CA 0.550 61.907 61.300 0.096 0.000 1.404 19 I CB 0.562 38.593 38.000 0.051 0.000 1.389 19 I HN 0.258 nan 8.210 nan 0.000 0.549 20 V N 7.270 127.183 119.914 -0.003 0.000 3.147 20 V HA 0.423 4.543 4.120 0.000 0.000 0.299 20 V C -0.723 175.318 176.094 -0.088 0.000 1.302 20 V CA -0.775 61.469 62.300 -0.092 0.000 1.015 20 V CB 2.669 34.371 31.823 -0.203 0.000 1.086 20 V HN 0.439 nan 8.190 nan 0.000 0.437 21 V N 3.106 122.909 119.914 -0.185 0.000 2.546 21 V HA 0.923 5.043 4.120 0.000 0.000 0.284 21 V C 0.320 176.310 176.094 -0.173 0.000 1.050 21 V CA 0.949 63.086 62.300 -0.272 0.000 0.981 21 V CB 0.376 31.788 31.823 -0.686 0.000 0.990 21 V HN 1.305 nan 8.190 nan 0.000 0.474 22 T N 0.343 114.825 114.554 -0.120 0.000 2.478 22 T HA 0.485 4.835 4.350 0.000 0.000 0.192 22 T C -0.912 173.746 174.700 -0.070 0.000 0.724 22 T CA 0.050 62.120 62.100 -0.050 0.000 1.389 22 T CB 1.141 70.023 68.868 0.023 0.000 1.952 22 T HN 0.791 nan 8.240 nan 0.000 0.437 23 D N -0.790 119.590 120.400 -0.033 0.000 2.927 23 D HA 0.601 5.241 4.640 0.000 0.000 0.219 23 D C 0.901 177.192 176.300 -0.016 0.000 1.248 23 D CA -0.061 53.921 54.000 -0.030 0.000 0.861 23 D CB 2.339 43.125 40.800 -0.023 0.000 1.677 23 D HN 0.699 nan 8.370 nan 0.000 0.511 24 A N 3.507 126.318 122.820 -0.016 0.000 1.986 24 A HA -0.176 4.144 4.320 0.000 0.000 0.220 24 A C 1.588 179.167 177.584 -0.007 0.000 1.171 24 A CA 1.289 53.320 52.037 -0.010 0.000 0.640 24 A CB -0.190 18.805 19.000 -0.009 0.000 0.811 24 A HN 0.590 nan 8.150 nan 0.000 0.451 25 R N -1.017 119.479 120.500 -0.007 0.000 2.363 25 R HA 0.160 4.500 4.340 0.000 0.000 0.236 25 R C 0.815 177.111 176.300 -0.006 0.000 0.966 25 R CA -0.252 55.845 56.100 -0.006 0.000 1.100 25 R CB 0.120 30.417 30.300 -0.005 0.000 1.125 25 R HN 0.283 nan 8.270 nan 0.000 0.514 26 R N 1.400 121.896 120.500 -0.005 0.000 2.515 26 R HA 0.308 4.648 4.340 0.000 0.000 0.209 26 R C 0.541 176.839 176.300 -0.004 0.000 1.255 26 R CA -0.131 55.967 56.100 -0.004 0.000 1.006 26 R CB 0.270 30.570 30.300 0.001 0.000 1.839 26 R HN -0.034 nan 8.270 nan 0.000 0.514 27 K N -0.132 120.266 120.400 -0.004 0.000 2.283 27 K HA 0.369 4.689 4.320 0.000 0.000 0.257 27 K C 0.992 177.592 176.600 -0.001 0.000 1.066 27 K CA -0.724 55.559 56.287 -0.006 0.000 0.891 27 K CB 1.359 33.850 32.500 -0.015 0.000 1.438 27 K HN 0.291 nan 8.250 nan 0.000 0.464 28 R N 0.111 120.606 120.500 -0.008 0.000 2.078 28 R HA -0.069 4.271 4.340 0.000 0.000 0.224 28 R C 0.728 177.010 176.300 -0.031 0.000 1.149 28 R CA 2.200 58.297 56.100 -0.004 0.000 0.916 28 R CB -0.365 29.930 30.300 -0.008 0.000 0.821 28 R HN 0.604 nan 8.270 nan 0.000 0.434 29 D N 0.240 120.585 120.400 -0.092 0.000 2.324 29 D HA 0.078 4.719 4.640 0.000 0.000 0.235 29 D C 0.320 176.559 176.300 -0.101 0.000 1.095 29 D CA 0.401 54.290 54.000 -0.185 0.000 0.871 29 D CB 0.016 40.657 40.800 -0.266 0.000 0.906 29 D HN 0.367 nan 8.370 nan 0.000 0.522 30 G N 0.488 109.259 108.800 -0.048 0.000 2.651 30 G HA2 0.037 3.997 3.960 0.000 0.000 0.260 30 G HA3 0.037 3.997 3.960 0.000 0.000 0.260 30 G C 0.187 175.044 174.900 -0.071 0.000 1.216 30 G CA -0.594 44.479 45.100 -0.045 0.000 0.913 30 G HN 0.068 nan 8.290 nan 0.000 0.535 31 K N -0.315 120.023 120.400 -0.105 0.000 2.527 31 K HA 0.083 4.403 4.320 0.000 0.000 0.278 31 K C -0.501 176.037 176.600 -0.104 0.000 0.981 31 K CA 0.164 56.334 56.287 -0.196 0.000 1.009 31 K CB 0.064 32.491 32.500 -0.121 0.000 0.895 31 K HN 0.557 nan 8.250 nan 0.000 0.493 32 Y N 1.448 121.770 120.300 0.037 0.000 2.621 32 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 32 Y C 0.807 176.697 175.900 -0.017 0.000 1.074 32 Y CA -1.593 56.512 58.100 0.008 0.000 1.149 32 Y CB 0.556 39.036 38.460 0.034 0.000 1.302 32 Y HN 0.237 nan 8.280 nan 0.000 0.501 33 I N -0.088 120.592 120.570 0.182 0.000 2.480 33 I HA 0.047 4.217 4.170 0.000 0.000 0.251 33 I C 0.391 176.556 176.117 0.081 0.000 1.124 33 I CA 1.321 62.644 61.300 0.038 0.000 1.444 33 I CB -0.514 37.363 38.000 -0.205 0.000 1.098 33 I HN 0.753 nan 8.210 nan 0.000 0.428 34 E N 1.220 121.425 120.200 0.007 0.000 2.677 34 E HA 0.054 4.404 4.350 0.000 0.000 0.330 34 E C -1.000 175.497 176.600 -0.171 0.000 0.933 34 E CA -0.302 56.111 56.400 0.023 0.000 0.797 34 E CB 1.533 31.369 29.700 0.226 0.000 1.326 34 E HN 0.051 nan 8.360 nan 0.000 0.404 35 K N 6.391 126.588 120.400 -0.339 0.000 2.336 35 K HA 0.154 4.474 4.320 0.000 0.000 0.290 35 K C 1.387 177.917 176.600 -0.117 0.000 1.067 35 K CA -0.069 55.979 56.287 -0.398 0.000 0.962 35 K CB 0.032 32.254 32.500 -0.464 0.000 1.008 35 K HN 0.555 nan 8.250 nan 0.000 0.467 36 I N 1.223 121.753 120.570 -0.067 0.000 2.385 36 I HA 0.230 4.400 4.170 0.000 0.000 0.244 36 I C 0.984 177.062 176.117 -0.065 0.000 1.089 36 I CA 0.157 61.450 61.300 -0.011 0.000 1.410 36 I CB -0.095 37.931 38.000 0.042 0.000 1.117 36 I HN 0.544 nan 8.210 nan 0.000 0.429 37 G N -0.491 108.261 108.800 -0.080 0.000 2.870 37 G HA2 0.616 4.576 3.960 0.000 0.000 0.299 37 G HA3 0.616 4.576 3.960 0.000 0.000 0.299 37 G C -1.718 173.155 174.900 -0.045 0.000 1.324 37 G CA -0.319 44.665 45.100 -0.193 0.000 0.808 37 G HN 0.386 nan 8.290 nan 0.000 0.535 38 Y N -2.480 117.884 120.300 0.106 0.000 2.715 38 Y HA 0.853 5.403 4.550 0.000 0.000 0.331 38 Y C -1.371 174.702 175.900 0.288 0.000 1.197 38 Y CA -2.554 55.660 58.100 0.188 0.000 1.079 38 Y CB 1.734 40.287 38.460 0.156 0.000 1.298 38 Y HN 0.964 nan 8.280 nan 0.000 0.477 39 Y N 0.579 121.176 120.300 0.495 0.000 2.409 39 Y HA 0.417 4.967 4.550 0.000 0.000 0.321 39 Y C -2.362 173.789 175.900 0.418 0.000 1.209 39 Y CA -1.326 57.023 58.100 0.415 0.000 1.086 39 Y CB 1.708 40.349 38.460 0.301 0.000 1.320 39 Y HN 0.821 nan 8.280 nan 0.000 0.440 40 D N 8.773 128.990 120.400 -0.305 0.000 2.427 40 D HA 0.402 5.042 4.640 0.000 0.000 0.226 40 D C -1.922 173.918 176.300 -0.766 0.000 1.076 40 D CA -2.638 51.106 54.000 -0.427 0.000 0.849 40 D CB 2.037 42.785 40.800 -0.085 0.000 1.052 40 D HN 0.363 nan 8.370 nan 0.000 0.515 41 P HA -0.154 nan 4.420 nan 0.000 0.216 41 P C 0.931 178.084 177.300 -0.244 0.000 1.150 41 P CA 0.897 63.804 63.100 -0.321 0.000 0.837 41 P CB 0.398 32.149 31.700 0.085 0.000 0.786 42 R N -0.089 120.250 120.500 -0.268 0.000 2.275 42 R HA 0.067 4.407 4.340 0.000 0.000 0.199 42 R C 0.532 176.680 176.300 -0.252 0.000 0.989 42 R CA 0.105 56.080 56.100 -0.208 0.000 1.016 42 R CB -0.378 29.828 30.300 -0.157 0.000 0.918 42 R HN 0.172 nan 8.270 nan 0.000 0.473 43 K N 0.608 120.820 120.400 -0.313 0.000 3.393 43 K HA -0.186 4.134 4.320 0.000 0.000 0.272 43 K C 0.823 177.335 176.600 -0.146 0.000 1.004 43 K CA 0.711 56.762 56.287 -0.393 0.000 0.764 43 K CB -1.851 30.113 32.500 -0.892 0.000 1.373 43 K HN 0.435 nan 8.250 nan 0.000 0.458 44 T N -2.313 112.230 114.554 -0.017 0.000 2.577 44 T HA -0.145 4.205 4.350 0.000 0.000 0.241 44 T C 1.423 176.180 174.700 0.094 0.000 1.163 44 T CA 1.168 63.291 62.100 0.037 0.000 1.401 44 T CB -0.566 68.348 68.868 0.077 0.000 0.956 44 T HN 0.550 nan 8.240 nan 0.000 0.397 45 T N 0.940 115.575 114.554 0.134 0.000 2.856 45 T HA 0.250 4.600 4.350 0.000 0.000 0.306 45 T C -1.754 173.095 174.700 0.249 0.000 1.062 45 T CA -1.280 60.907 62.100 0.146 0.000 1.083 45 T CB 0.343 69.277 68.868 0.110 0.000 0.984 45 T HN 0.299 nan 8.240 nan 0.000 0.542 46 P HA 0.117 nan 4.420 nan 0.000 0.259 46 P C -0.258 177.134 177.300 0.153 0.000 1.307 46 P CA 0.355 63.600 63.100 0.242 0.000 0.768 46 P CB -0.021 31.763 31.700 0.141 0.000 1.199 47 D N -0.349 120.151 120.400 0.167 0.000 2.788 47 D HA 0.036 4.676 4.640 0.000 0.000 0.289 47 D C 1.187 177.590 176.300 0.172 0.000 1.340 47 D CA -0.316 53.744 54.000 0.099 0.000 0.831 47 D CB -0.457 40.423 40.800 0.133 0.000 1.103 47 D HN 0.393 nan 8.370 nan 0.000 0.476 48 W N 0.717 122.100 121.300 0.138 0.000 3.109 48 W HA 0.278 4.938 4.660 0.000 0.000 0.242 48 W C -0.461 176.196 176.519 0.231 0.000 1.318 48 W CA -0.153 57.260 57.345 0.113 0.000 1.491 48 W CB -0.380 29.083 29.460 0.005 0.000 1.120 48 W HN -0.070 nan 8.180 nan 0.000 0.715 49 L N 1.285 122.495 121.223 -0.022 0.000 2.592 49 L HA 0.546 4.886 4.340 0.000 0.000 0.258 49 L C -1.269 175.505 176.870 -0.159 0.000 0.926 49 L CA -0.989 53.832 54.840 -0.031 0.000 0.885 49 L CB 1.802 43.697 42.059 -0.274 0.000 1.380 49 L HN -0.089 nan 8.230 nan 0.000 0.415 50 K N 3.736 123.958 120.400 -0.296 0.000 2.583 50 K HA 0.732 5.052 4.320 0.000 0.000 0.260 50 K C -2.424 173.923 176.600 -0.422 0.000 0.931 50 K CA -0.382 55.653 56.287 -0.421 0.000 0.849 50 K CB 2.207 34.347 32.500 -0.598 0.000 1.347 50 K HN 0.448 nan 8.250 nan 0.000 0.425 51 V N 2.407 122.161 119.914 -0.267 0.000 2.808 51 V HA 0.199 4.319 4.120 0.000 0.000 0.308 51 V C -0.782 175.225 176.094 -0.145 0.000 1.099 51 V CA -0.944 61.240 62.300 -0.195 0.000 0.920 51 V CB 1.876 33.613 31.823 -0.143 0.000 1.014 51 V HN 0.776 nan 8.190 nan 0.000 0.425 52 D N 3.123 123.458 120.400 -0.109 0.000 2.498 52 D HA 0.077 4.717 4.640 0.000 0.000 0.229 52 D C 1.298 177.559 176.300 -0.065 0.000 1.188 52 D CA 0.078 54.033 54.000 -0.075 0.000 1.028 52 D CB 1.052 41.826 40.800 -0.044 0.000 1.087 52 D HN 0.472 nan 8.370 nan 0.000 0.510 53 V N 1.228 121.090 119.914 -0.086 0.000 2.688 53 V HA -0.158 3.962 4.120 0.000 0.000 0.256 53 V C 1.930 177.976 176.094 -0.080 0.000 1.084 53 V CA 0.995 63.237 62.300 -0.097 0.000 1.103 53 V CB -0.317 31.438 31.823 -0.114 0.000 0.688 53 V HN 0.256 nan 8.190 nan 0.000 0.480 54 E N 1.522 121.679 120.200 -0.071 0.000 2.001 54 E HA -0.169 4.181 4.350 0.000 0.000 0.195 54 E C 2.492 179.047 176.600 -0.075 0.000 1.002 54 E CA 1.917 58.274 56.400 -0.072 0.000 0.819 54 E CB -0.331 29.322 29.700 -0.078 0.000 0.769 54 E HN 0.648 nan 8.360 nan 0.000 0.454 55 R N 0.495 120.944 120.500 -0.084 0.000 2.148 55 R HA -0.015 4.325 4.340 0.000 0.000 0.227 55 R C 2.323 178.606 176.300 -0.028 0.000 1.103 55 R CA 0.872 56.894 56.100 -0.130 0.000 0.983 55 R CB -0.363 29.869 30.300 -0.112 0.000 0.874 55 R HN 0.100 nan 8.270 nan 0.000 0.451 56 A N 1.721 124.565 122.820 0.040 0.000 1.917 56 A HA -0.194 4.126 4.320 0.000 0.000 0.219 56 A C 2.138 179.749 177.584 0.045 0.000 1.182 56 A CA 1.216 53.302 52.037 0.082 0.000 0.633 56 A CB -0.358 18.635 19.000 -0.013 0.000 0.819 56 A HN 0.110 nan 8.150 nan 0.000 0.448 57 R N -1.884 118.606 120.500 -0.018 0.000 2.081 57 R HA -0.161 4.179 4.340 0.000 0.000 0.235 57 R C 2.059 178.359 176.300 -0.001 0.000 1.131 57 R CA 1.808 57.894 56.100 -0.023 0.000 0.960 57 R CB -0.993 29.284 30.300 -0.038 0.000 0.856 57 R HN 0.752 nan 8.270 nan 0.000 0.436 58 Y N -0.142 120.054 120.300 -0.174 0.000 2.097 58 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 58 Y C 2.002 177.788 175.900 -0.191 0.000 1.152 58 Y CA 1.737 59.673 58.100 -0.272 0.000 1.136 58 Y CB -0.683 37.472 38.460 -0.509 0.000 0.975 58 Y HN 0.060 nan 8.280 nan 0.000 0.498 59 W N 0.066 121.388 121.300 0.037 0.000 2.468 59 W HA -0.129 4.531 4.660 0.000 0.000 0.262 59 W C 1.862 178.328 176.519 -0.088 0.000 1.241 59 W CA 0.506 57.822 57.345 -0.048 0.000 1.232 59 W CB -0.081 29.408 29.460 0.048 0.000 1.124 59 W HN 0.129 nan 8.180 nan 0.000 0.597 60 L N -1.154 120.142 121.223 0.122 0.000 2.354 60 L HA -0.028 4.312 4.340 0.000 0.000 0.212 60 L C 2.565 179.432 176.870 -0.004 0.000 1.091 60 L CA 0.628 55.511 54.840 0.070 0.000 0.828 60 L CB -0.846 41.258 42.059 0.076 0.000 0.973 60 L HN -0.165 nan 8.230 nan 0.000 0.461 61 S N 0.397 116.048 115.700 -0.082 0.000 2.419 61 S HA -0.119 4.351 4.470 0.000 0.000 0.233 61 S C 1.746 176.252 174.600 -0.155 0.000 1.016 61 S CA 1.500 59.626 58.200 -0.124 0.000 0.974 61 S CB -0.104 62.993 63.200 -0.173 0.000 0.786 61 S HN 0.337 nan 8.310 nan 0.000 0.492 62 V N -1.737 118.054 119.914 -0.205 0.000 3.608 62 V HA 0.509 4.629 4.120 0.000 0.000 0.269 62 V C 1.015 177.092 176.094 -0.027 0.000 1.245 62 V CA 0.161 62.381 62.300 -0.134 0.000 1.138 62 V CB -1.199 30.531 31.823 -0.156 0.000 0.841 62 V HN 0.609 nan 8.190 nan 0.000 0.451 63 G N 0.362 109.161 108.800 -0.002 0.000 3.273 63 G HA2 0.319 4.279 3.960 0.000 0.000 0.325 63 G HA3 0.319 4.279 3.960 0.000 0.000 0.325 63 G C -0.245 174.678 174.900 0.039 0.000 0.960 63 G CA 0.006 45.120 45.100 0.023 0.000 0.808 63 G HN 1.920 nan 8.290 nan 0.000 0.387 64 A N 3.979 126.831 122.820 0.053 0.000 2.745 64 A HA 0.667 4.987 4.320 0.000 0.000 0.301 64 A C 0.332 177.937 177.584 0.034 0.000 1.188 64 A CA -0.442 51.618 52.037 0.038 0.000 0.746 64 A CB 0.806 19.829 19.000 0.038 0.000 1.207 64 A HN 0.748 nan 8.150 nan 0.000 0.432 65 Q N 3.080 122.894 119.800 0.022 0.000 2.520 65 Q HA 0.016 4.356 4.340 0.000 0.000 0.320 65 Q C -2.143 173.868 176.000 0.019 0.000 1.104 65 Q CA 0.007 55.822 55.803 0.020 0.000 1.062 65 Q CB 0.171 28.914 28.738 0.008 0.000 1.005 65 Q HN 0.560 nan 8.270 nan 0.000 0.390 66 P HA 0.098 nan 4.420 nan 0.000 0.282 66 P C -0.415 176.893 177.300 0.013 0.000 1.249 66 P CA -0.354 62.765 63.100 0.031 0.000 0.806 66 P CB 0.818 32.559 31.700 0.069 0.000 0.984 67 T N 1.780 116.334 114.554 -0.000 0.000 2.855 67 T HA -0.018 4.332 4.350 0.000 0.000 0.322 67 T C 1.223 175.911 174.700 -0.019 0.000 1.088 67 T CA 0.109 62.200 62.100 -0.015 0.000 1.104 67 T CB -0.047 68.805 68.868 -0.028 0.000 0.996 67 T HN 0.404 nan 8.240 nan 0.000 0.549 68 D N 1.354 121.737 120.400 -0.028 0.000 2.149 68 D HA -0.101 4.539 4.640 0.000 0.000 0.198 68 D C 2.379 178.653 176.300 -0.043 0.000 0.990 68 D CA 1.771 55.751 54.000 -0.033 0.000 0.839 68 D CB -0.458 40.321 40.800 -0.034 0.000 0.948 68 D HN 0.779 nan 8.370 nan 0.000 0.460 69 T N -1.992 112.526 114.554 -0.059 0.000 3.067 69 T HA 0.235 4.585 4.350 0.000 0.000 0.261 69 T C 1.963 176.602 174.700 -0.102 0.000 1.110 69 T CA 0.796 62.841 62.100 -0.091 0.000 1.113 69 T CB 0.107 68.901 68.868 -0.123 0.000 0.917 69 T HN 0.066 nan 8.240 nan 0.000 0.499 70 A N 2.324 125.106 122.820 -0.062 0.000 1.872 70 A HA 0.072 4.392 4.320 0.000 0.000 0.214 70 A C 2.579 180.169 177.584 0.010 0.000 1.187 70 A CA 0.605 52.620 52.037 -0.037 0.000 0.614 70 A CB -0.495 18.500 19.000 -0.009 0.000 0.826 70 A HN 0.284 nan 8.150 nan 0.000 0.442 71 R N -0.256 120.267 120.500 0.037 0.000 2.133 71 R HA -0.198 4.142 4.340 0.000 0.000 0.247 71 R C 2.373 178.722 176.300 0.083 0.000 1.151 71 R CA 1.680 57.836 56.100 0.094 0.000 0.971 71 R CB -0.701 29.604 30.300 0.008 0.000 0.866 71 R HN 0.679 nan 8.270 nan 0.000 0.447 72 R N 1.027 121.530 120.500 0.006 0.000 2.113 72 R HA -0.154 4.186 4.340 0.000 0.000 0.231 72 R C 2.436 178.734 176.300 -0.002 0.000 1.129 72 R CA 1.769 57.863 56.100 -0.010 0.000 0.915 72 R CB -0.562 29.702 30.300 -0.060 0.000 0.837 72 R HN 0.185 nan 8.270 nan 0.000 0.430 73 L N 0.990 122.171 121.223 -0.070 0.000 2.079 73 L HA -0.224 4.116 4.340 0.000 0.000 0.210 73 L C 2.646 179.501 176.870 -0.026 0.000 1.081 73 L CA 1.235 56.021 54.840 -0.091 0.000 0.752 73 L CB -0.503 41.453 42.059 -0.172 0.000 0.896 73 L HN 0.329 nan 8.230 nan 0.000 0.433 74 L N -0.640 120.599 121.223 0.025 0.000 2.046 74 L HA -0.209 4.131 4.340 0.000 0.000 0.208 74 L C 2.843 179.769 176.870 0.094 0.000 1.077 74 L CA 1.249 56.096 54.840 0.013 0.000 0.747 74 L CB -0.524 41.576 42.059 0.068 0.000 0.896 74 L HN 0.239 nan 8.230 nan 0.000 0.432 75 R N 0.105 120.804 120.500 0.331 0.000 2.075 75 R HA -0.164 4.176 4.340 0.000 0.000 0.232 75 R C 2.319 178.706 176.300 0.145 0.000 1.126 75 R CA 1.355 57.676 56.100 0.368 0.000 0.963 75 R CB -0.053 30.387 30.300 0.235 0.000 0.858 75 R HN 0.421 nan 8.270 nan 0.000 0.435 76 Q N -0.844 119.003 119.800 0.079 0.000 2.291 76 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 76 Q C 1.411 177.405 176.000 -0.010 0.000 0.970 76 Q CA 1.194 57.020 55.803 0.039 0.000 0.876 76 Q CB 0.200 28.964 28.738 0.044 0.000 0.935 76 Q HN 0.363 nan 8.270 nan 0.000 0.455 77 A N 0.391 123.191 122.820 -0.033 0.000 2.307 77 A HA 0.344 4.664 4.320 0.000 0.000 0.218 77 A C 1.017 178.551 177.584 -0.085 0.000 1.228 77 A CA 0.396 52.384 52.037 -0.081 0.000 0.857 77 A CB -0.263 18.671 19.000 -0.111 0.000 0.897 77 A HN 0.322 nan 8.150 nan 0.000 0.495 78 G N -0.554 108.222 108.800 -0.040 0.000 2.325 78 G HA2 -0.161 3.800 3.960 0.000 0.000 0.274 78 G HA3 -0.161 3.800 3.960 0.000 0.000 0.274 78 G C 0.483 175.297 174.900 -0.143 0.000 0.921 78 G CA 0.347 45.427 45.100 -0.034 0.000 1.340 78 G HN 0.659 nan 8.290 nan 0.000 0.447 79 V N 0.364 120.072 119.914 -0.345 0.000 3.125 79 V HA 0.161 4.281 4.120 0.000 0.000 0.249 79 V C 1.941 177.698 176.094 -0.561 0.000 1.113 79 V CA 1.705 63.653 62.300 -0.587 0.000 1.106 79 V CB -0.292 30.962 31.823 -0.947 0.000 0.768 79 V HN 0.560 nan 8.190 nan 0.000 0.468 80 F N -0.209 119.734 119.950 -0.012 0.000 2.695 80 F HA 0.376 4.903 4.527 0.000 0.000 0.303 80 F C 1.228 177.022 175.800 -0.009 0.000 1.091 80 F CA -0.459 57.536 58.000 -0.009 0.000 1.300 80 F CB -0.083 38.911 39.000 -0.009 0.000 1.071 80 F HN -0.098 nan 8.300 nan 0.000 0.578 81 R N 2.348 122.918 120.500 0.118 0.000 2.539 81 R HA 0.113 4.453 4.340 0.000 0.000 0.275 81 R C 0.963 177.285 176.300 0.037 0.000 1.077 81 R CA 0.384 56.528 56.100 0.074 0.000 1.097 81 R CB 0.602 30.930 30.300 0.048 0.000 1.018 81 R HN 0.312 nan 8.270 nan 0.000 0.483 82 Q N 1.344 121.163 119.800 0.032 0.000 2.288 82 Q HA 0.084 4.424 4.340 0.000 0.000 0.213 82 Q C -0.521 175.487 176.000 0.013 0.000 0.724 82 Q CA -0.078 55.735 55.803 0.017 0.000 0.902 82 Q CB 0.203 28.953 28.738 0.019 0.000 1.286 82 Q HN 0.634 nan 8.270 nan 0.000 0.458 83 E N 0.000 120.210 120.200 0.017 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.706 29.700 0.009 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440