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 2bdn_1_A DATA FIRST_RESID 4 DATA SEQUENCE AINAPVTCCY NFTNRKISVQ RLASYRRITS SKCPKEAVIF KTIVAKEICA DATA SEQUENCE DPKQKWVQDS MDHLDKQT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.584 177.584 -0.000 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 5 I N 0.728 121.298 120.570 0.000 0.000 2.676 5 I HA -0.040 4.130 4.170 -0.000 0.000 0.259 5 I C 0.473 176.591 176.117 0.002 0.000 1.194 5 I CA 1.610 62.910 61.300 0.001 0.000 1.473 5 I CB -0.065 37.936 38.000 0.001 0.000 1.096 5 I HN 0.401 nan 8.210 nan 0.000 0.443 6 N N 1.689 120.390 118.700 0.003 0.000 2.378 6 N HA 0.295 5.035 4.740 -0.000 0.000 0.243 6 N C -0.205 175.308 175.510 0.005 0.000 1.137 6 N CA 0.010 53.063 53.050 0.004 0.000 0.862 6 N CB 0.614 39.103 38.487 0.003 0.000 1.116 6 N HN 0.288 nan 8.380 nan 0.000 0.499 7 A N 1.370 124.192 122.820 0.004 0.000 2.304 7 A HA 0.501 4.821 4.320 -0.000 0.000 0.271 7 A C -1.774 175.815 177.584 0.008 0.000 1.091 7 A CA -0.978 51.062 52.037 0.005 0.000 0.812 7 A CB 0.067 19.068 19.000 0.003 0.000 1.056 7 A HN 0.121 nan 8.150 nan 0.000 0.489 8 P HA 0.491 nan 4.420 nan 0.000 0.279 8 P C -1.130 176.181 177.300 0.018 0.000 1.252 8 P CA -0.290 62.819 63.100 0.016 0.000 0.811 8 P CB 1.197 32.908 31.700 0.018 0.000 1.035 9 V N 1.142 121.072 119.914 0.025 0.000 2.495 9 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 9 V C 0.351 176.469 176.094 0.039 0.000 1.031 9 V CA -0.371 61.944 62.300 0.024 0.000 0.871 9 V CB 1.732 33.568 31.823 0.021 0.000 0.988 9 V HN 0.595 nan 8.190 nan 0.000 0.432 10 T N 3.891 118.463 114.554 0.030 0.000 2.799 10 T HA 0.535 4.885 4.350 -0.000 0.000 0.286 10 T C -0.249 174.464 174.700 0.022 0.000 0.973 10 T CA -0.166 61.961 62.100 0.044 0.000 1.035 10 T CB 0.780 69.668 68.868 0.034 0.000 0.932 10 T HN 0.793 nan 8.240 nan 0.000 0.469 11 C N 1.613 120.934 119.300 0.034 0.000 3.108 11 C HA 0.726 5.186 4.460 -0.000 0.000 0.321 11 C C -0.140 174.750 174.990 -0.168 0.000 1.357 11 C CA -0.839 58.109 59.018 -0.117 0.000 1.562 11 C CB 1.460 29.042 27.740 -0.264 0.000 2.003 11 C HN 0.868 nan 8.230 nan 0.000 0.460 12 C N 0.703 119.793 119.300 -0.350 0.000 2.345 12 C HA 0.503 4.963 4.460 -0.000 0.000 0.323 12 C C -0.065 174.594 174.990 -0.550 0.000 1.276 12 C CA -0.343 58.536 59.018 -0.231 0.000 1.543 12 C CB -0.581 27.164 27.740 0.007 0.000 2.211 12 C HN 0.977 nan 8.230 nan 0.000 0.493 13 Y N 1.426 121.686 120.300 -0.066 0.000 2.481 13 Y HA 0.268 4.818 4.550 -0.000 0.000 0.247 13 Y C 0.674 176.483 175.900 -0.153 0.000 1.151 13 Y CA -0.116 57.918 58.100 -0.110 0.000 1.238 13 Y CB 0.032 38.457 38.460 -0.058 0.000 1.179 13 Y HN 0.689 nan 8.280 nan 0.000 0.524 14 N N -0.955 117.707 118.700 -0.063 0.000 2.710 14 N HA 0.398 5.138 4.740 -0.000 0.000 0.257 14 N C -1.879 173.676 175.510 0.076 0.000 1.327 14 N CA -0.628 52.390 53.050 -0.053 0.000 0.861 14 N CB 1.777 40.306 38.487 0.070 0.000 1.532 14 N HN -0.124 nan 8.380 nan 0.000 0.499 15 F N 0.335 120.326 119.950 0.070 0.000 2.493 15 F HA 0.363 4.890 4.527 -0.000 0.000 0.329 15 F C 0.778 176.649 175.800 0.119 0.000 1.126 15 F CA -1.010 57.042 58.000 0.087 0.000 0.937 15 F CB 2.101 41.145 39.000 0.074 0.000 1.146 15 F HN 0.273 nan 8.300 nan 0.000 0.442 16 T N 2.413 117.177 114.554 0.349 0.000 2.934 16 T HA -0.076 4.274 4.350 -0.000 0.000 0.306 16 T C 0.938 175.787 174.700 0.249 0.000 1.042 16 T CA -0.250 62.004 62.100 0.257 0.000 1.145 16 T CB 0.164 69.187 68.868 0.258 0.000 0.982 16 T HN 0.749 nan 8.240 nan 0.000 0.544 17 N N 4.408 123.204 118.700 0.161 0.000 2.230 17 N HA 0.048 4.788 4.740 -0.000 0.000 0.202 17 N C 0.251 175.783 175.510 0.037 0.000 1.119 17 N CA -0.194 52.930 53.050 0.124 0.000 0.851 17 N CB 0.203 38.747 38.487 0.095 0.000 0.990 17 N HN 0.513 nan 8.380 nan 0.000 0.497 18 R N 1.045 121.541 120.500 -0.007 0.000 2.439 18 R HA 0.215 4.555 4.340 -0.000 0.000 0.310 18 R C -0.451 175.630 176.300 -0.364 0.000 0.955 18 R CA -0.656 55.356 56.100 -0.147 0.000 0.853 18 R CB 1.822 32.062 30.300 -0.101 0.000 1.171 18 R HN 0.048 nan 8.270 nan 0.000 0.449 19 K N 3.584 123.561 120.400 -0.706 0.000 2.455 19 K HA 0.024 4.344 4.320 -0.000 0.000 0.269 19 K C -0.627 175.421 176.600 -0.921 0.000 0.972 19 K CA 0.478 55.880 56.287 -1.476 0.000 0.938 19 K CB 0.489 32.244 32.500 -1.241 0.000 0.931 19 K HN 0.489 nan 8.250 nan 0.000 0.507 20 I N 2.069 122.053 120.570 -0.976 0.000 2.465 20 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 20 I C -0.083 175.886 176.117 -0.248 0.000 1.014 20 I CA -0.790 60.291 61.300 -0.365 0.000 1.093 20 I CB 1.926 39.837 38.000 -0.147 0.000 1.267 20 I HN 0.586 nan 8.210 nan 0.000 0.431 21 S N 3.818 119.403 115.700 -0.192 0.000 2.537 21 S HA 0.034 4.504 4.470 -0.000 0.000 0.286 21 S C 1.049 175.559 174.600 -0.151 0.000 1.299 21 S CA -0.255 57.853 58.200 -0.153 0.000 1.067 21 S CB 1.106 64.233 63.200 -0.121 0.000 0.864 21 S HN 0.521 nan 8.310 nan 0.000 0.494 22 V N 4.653 124.463 119.914 -0.172 0.000 2.720 22 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 22 V C 2.011 177.999 176.094 -0.177 0.000 1.082 22 V CA 1.905 64.065 62.300 -0.233 0.000 1.101 22 V CB -0.481 31.097 31.823 -0.408 0.000 0.693 22 V HN 0.914 nan 8.190 nan 0.000 0.479 23 Q N -0.525 119.199 119.800 -0.127 0.000 2.482 23 Q HA 0.084 4.424 4.340 -0.000 0.000 0.209 23 Q C 1.962 177.933 176.000 -0.049 0.000 0.961 23 Q CA 0.646 56.406 55.803 -0.072 0.000 0.945 23 Q CB -0.058 28.646 28.738 -0.056 0.000 1.012 23 Q HN 0.388 nan 8.270 nan 0.000 0.515 24 R N -1.103 119.358 120.500 -0.065 0.000 2.335 24 R HA 0.265 4.605 4.340 -0.000 0.000 0.210 24 R C -0.146 176.138 176.300 -0.028 0.000 0.892 24 R CA 0.021 56.095 56.100 -0.043 0.000 1.048 24 R CB 0.456 30.721 30.300 -0.058 0.000 1.067 24 R HN 0.212 nan 8.270 nan 0.000 0.524 25 L N -0.147 121.049 121.223 -0.045 0.000 2.350 25 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 25 L C 1.082 177.991 176.870 0.065 0.000 1.099 25 L CA -0.216 54.620 54.840 -0.007 0.000 0.808 25 L CB 1.611 43.620 42.059 -0.085 0.000 1.149 25 L HN -0.044 nan 8.230 nan 0.000 0.442 26 A N 1.557 124.444 122.820 0.112 0.000 2.066 26 A HA 0.401 4.721 4.320 -0.000 0.000 0.198 26 A C 0.452 178.128 177.584 0.152 0.000 1.405 26 A CA 0.663 52.768 52.037 0.114 0.000 0.973 26 A CB 0.424 19.477 19.000 0.088 0.000 1.026 26 A HN 0.720 nan 8.150 nan 0.000 0.474 27 S N -1.852 113.977 115.700 0.215 0.000 2.627 27 S HA 0.570 5.039 4.470 -0.000 0.000 0.268 27 S C -1.055 173.760 174.600 0.359 0.000 1.130 27 S CA -0.260 58.081 58.200 0.236 0.000 0.819 27 S CB 0.468 63.734 63.200 0.109 0.000 1.100 27 S HN 1.470 nan 8.310 nan 0.000 0.465 28 Y N -0.502 119.864 120.300 0.111 0.000 2.588 28 Y HA 0.865 5.415 4.550 -0.000 0.000 0.343 28 Y C -0.970 174.894 175.900 -0.061 0.000 1.065 28 Y CA -1.114 56.990 58.100 0.007 0.000 1.038 28 Y CB 1.298 39.711 38.460 -0.078 0.000 1.297 28 Y HN 0.917 nan 8.280 nan 0.000 0.467 29 R N 2.029 122.476 120.500 -0.089 0.000 2.803 29 R HA 0.573 4.913 4.340 -0.000 0.000 0.276 29 R C -1.088 175.173 176.300 -0.066 0.000 0.978 29 R CA -1.283 54.725 56.100 -0.153 0.000 0.939 29 R CB 2.271 32.523 30.300 -0.079 0.000 1.179 29 R HN 0.800 nan 8.270 nan 0.000 0.472 30 R N 2.185 122.634 120.500 -0.084 0.000 2.229 30 R HA 0.376 4.716 4.340 -0.000 0.000 0.332 30 R C -0.444 175.832 176.300 -0.039 0.000 0.989 30 R CA -0.630 55.453 56.100 -0.029 0.000 0.842 30 R CB 0.927 31.217 30.300 -0.017 0.000 1.119 30 R HN 0.294 nan 8.270 nan 0.000 0.456 31 I N 3.514 124.063 120.570 -0.035 0.000 2.312 31 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 31 I C 1.304 177.407 176.117 -0.024 0.000 1.008 31 I CA 0.161 61.444 61.300 -0.029 0.000 1.226 31 I CB 1.329 39.313 38.000 -0.026 0.000 1.371 31 I HN 0.733 nan 8.210 nan 0.000 0.468 32 T N 0.448 114.987 114.554 -0.024 0.000 3.087 32 T HA 0.094 4.444 4.350 -0.000 0.000 0.283 32 T C 0.707 175.395 174.700 -0.021 0.000 0.956 32 T CA -0.247 61.840 62.100 -0.020 0.000 0.894 32 T CB 0.087 68.944 68.868 -0.018 0.000 1.160 32 T HN 0.382 nan 8.240 nan 0.000 0.532 33 S N 2.407 118.093 115.700 -0.022 0.000 2.575 33 S HA 0.159 4.628 4.470 -0.000 0.000 0.295 33 S C 1.708 176.296 174.600 -0.021 0.000 1.267 33 S CA 0.333 58.522 58.200 -0.019 0.000 1.074 33 S CB 0.394 63.585 63.200 -0.016 0.000 0.829 33 S HN 0.658 nan 8.310 nan 0.000 0.497 34 S N 4.098 119.789 115.700 -0.015 0.000 2.500 34 S HA -0.045 4.425 4.470 -0.000 0.000 0.239 34 S C 1.439 176.032 174.600 -0.012 0.000 0.989 34 S CA 0.706 58.898 58.200 -0.013 0.000 0.951 34 S CB -0.220 62.975 63.200 -0.008 0.000 0.759 34 S HN 0.721 nan 8.310 nan 0.000 0.523 35 K N 0.455 120.849 120.400 -0.009 0.000 2.365 35 K HA 0.230 4.550 4.320 -0.000 0.000 0.199 35 K C 0.378 176.973 176.600 -0.009 0.000 1.045 35 K CA 0.117 56.404 56.287 0.000 0.000 0.962 35 K CB -0.415 32.090 32.500 0.008 0.000 0.759 35 K HN 0.488 nan 8.250 nan 0.000 0.469 36 C N 1.020 120.296 119.300 -0.040 0.000 2.422 36 C HA 0.212 4.672 4.460 -0.000 0.000 0.364 36 C C -0.816 174.109 174.990 -0.108 0.000 1.251 36 C CA -1.494 57.463 59.018 -0.102 0.000 2.441 36 C CB 1.193 28.854 27.740 -0.132 0.000 2.393 36 C HN 0.348 nan 8.230 nan 0.000 0.606 37 P HA -0.086 nan 4.420 nan 0.000 0.218 37 P C -0.205 177.030 177.300 -0.108 0.000 1.149 37 P CA 1.610 64.631 63.100 -0.131 0.000 0.817 37 P CB 0.119 31.707 31.700 -0.186 0.000 0.785 38 K N -1.803 118.525 120.400 -0.120 0.000 2.703 38 K HA 0.302 4.622 4.320 -0.000 0.000 0.285 38 K C -1.244 175.350 176.600 -0.011 0.000 1.014 38 K CA -0.893 55.363 56.287 -0.052 0.000 0.858 38 K CB 0.788 33.266 32.500 -0.036 0.000 1.467 38 K HN -0.277 nan 8.250 nan 0.000 0.383 39 E N 0.331 120.545 120.200 0.022 0.000 2.442 39 E HA 0.304 4.654 4.350 -0.000 0.000 0.262 39 E C -0.432 176.228 176.600 0.100 0.000 1.004 39 E CA 0.540 56.958 56.400 0.030 0.000 0.928 39 E CB 0.830 30.537 29.700 0.011 0.000 0.937 39 E HN 0.610 nan 8.360 nan 0.000 0.446 40 A N 2.321 125.175 122.820 0.056 0.000 2.588 40 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 40 A C -1.390 176.144 177.584 -0.084 0.000 1.136 40 A CA -0.690 51.384 52.037 0.062 0.000 0.681 40 A CB 1.562 20.728 19.000 0.277 0.000 1.282 40 A HN 0.321 nan 8.150 nan 0.000 0.421 41 V N 0.914 120.698 119.914 -0.216 0.000 2.540 41 V HA 0.485 4.605 4.120 -0.000 0.000 0.302 41 V C -0.747 175.137 176.094 -0.350 0.000 1.035 41 V CA -0.197 61.904 62.300 -0.331 0.000 0.873 41 V CB 1.497 32.949 31.823 -0.619 0.000 0.992 41 V HN 0.638 nan 8.190 nan 0.000 0.428 42 I N 5.017 125.433 120.570 -0.257 0.000 2.354 42 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 42 I C -0.884 175.152 176.117 -0.134 0.000 1.007 42 I CA -0.237 60.979 61.300 -0.141 0.000 1.167 42 I CB 1.165 39.152 38.000 -0.022 0.000 1.320 42 I HN 0.388 nan 8.210 nan 0.000 0.458 43 F N 5.198 125.206 119.950 0.097 0.000 2.396 43 F HA 0.392 4.919 4.527 -0.000 0.000 0.343 43 F C 0.468 176.327 175.800 0.098 0.000 1.104 43 F CA -0.625 57.442 58.000 0.112 0.000 1.161 43 F CB 0.974 40.034 39.000 0.101 0.000 1.146 43 F HN 0.267 nan 8.300 nan 0.000 0.522 44 K N 1.947 122.541 120.400 0.324 0.000 2.265 44 K HA 0.367 4.687 4.320 -0.000 0.000 0.267 44 K C -0.203 176.497 176.600 0.168 0.000 0.994 44 K CA -0.470 55.932 56.287 0.191 0.000 0.860 44 K CB 0.752 33.338 32.500 0.143 0.000 1.099 44 K HN 0.734 nan 8.250 nan 0.000 0.448 45 T N 1.201 115.829 114.554 0.123 0.000 2.824 45 T HA 0.206 4.556 4.350 -0.000 0.000 0.277 45 T C 1.651 176.389 174.700 0.063 0.000 0.975 45 T CA -0.794 61.355 62.100 0.081 0.000 0.966 45 T CB 0.441 69.347 68.868 0.062 0.000 1.054 45 T HN 0.334 nan 8.240 nan 0.000 0.533 46 I N 0.961 121.557 120.570 0.043 0.000 2.315 46 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 46 I C 2.115 178.253 176.117 0.034 0.000 1.125 46 I CA 1.461 62.782 61.300 0.036 0.000 1.392 46 I CB -1.499 36.514 38.000 0.022 0.000 1.065 46 I HN 0.726 nan 8.210 nan 0.000 0.424 47 V N -1.424 118.510 119.914 0.035 0.000 3.170 47 V HA 0.684 4.804 4.120 -0.000 0.000 0.354 47 V C 1.314 177.431 176.094 0.038 0.000 1.350 47 V CA 0.010 62.329 62.300 0.032 0.000 1.244 47 V CB -0.581 31.258 31.823 0.026 0.000 1.222 47 V HN 0.410 nan 8.190 nan 0.000 0.478 48 A N -0.457 122.392 122.820 0.047 0.000 2.979 48 A HA -0.297 4.023 4.320 -0.000 0.000 0.260 48 A C 0.826 178.445 177.584 0.059 0.000 1.282 48 A CA 1.739 53.807 52.037 0.052 0.000 0.971 48 A CB -2.163 16.862 19.000 0.040 0.000 1.124 48 A HN 0.867 nan 8.150 nan 0.000 0.826 49 K N 0.817 121.255 120.400 0.064 0.000 2.270 49 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 49 K C -0.100 176.559 176.600 0.098 0.000 1.023 49 K CA -0.099 56.231 56.287 0.072 0.000 0.955 49 K CB 0.267 32.807 32.500 0.066 0.000 0.975 49 K HN 0.568 nan 8.250 nan 0.000 0.471 50 E N 4.340 124.599 120.200 0.099 0.000 2.166 50 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 50 E C -0.687 175.997 176.600 0.141 0.000 0.941 50 E CA -0.590 55.882 56.400 0.120 0.000 0.784 50 E CB 1.548 31.304 29.700 0.094 0.000 1.115 50 E HN 0.444 nan 8.360 nan 0.000 0.399 51 I N 2.285 122.968 120.570 0.189 0.000 2.499 51 I HA 0.241 4.411 4.170 -0.000 0.000 0.288 51 I C -0.570 175.678 176.117 0.218 0.000 1.048 51 I CA -0.955 60.474 61.300 0.216 0.000 1.062 51 I CB 1.676 39.831 38.000 0.259 0.000 1.238 51 I HN 0.510 nan 8.210 nan 0.000 0.426 52 C N 5.327 124.749 119.300 0.203 0.000 2.499 52 C HA 0.780 5.240 4.460 -0.000 0.000 0.386 52 C C 0.830 175.951 174.990 0.219 0.000 1.293 52 C CA -0.224 58.916 59.018 0.204 0.000 1.884 52 C CB -0.402 27.505 27.740 0.279 0.000 2.509 52 C HN 0.839 nan 8.230 nan 0.000 0.566 53 A N 2.309 125.096 122.820 -0.056 0.000 2.469 53 A HA 0.649 4.969 4.320 -0.000 0.000 0.299 53 A C -0.864 176.042 177.584 -1.131 0.000 1.098 53 A CA -0.360 51.484 52.037 -0.321 0.000 0.737 53 A CB 0.808 19.744 19.000 -0.106 0.000 1.312 53 A HN 0.768 nan 8.150 nan 0.000 0.414 54 D N 1.136 120.775 120.400 -1.268 0.000 2.339 54 D HA 0.286 4.926 4.640 -0.000 0.000 0.256 54 D C -1.687 174.213 176.300 -0.667 0.000 1.214 54 D CA -1.498 51.708 54.000 -1.324 0.000 0.877 54 D CB 1.308 41.733 40.800 -0.625 0.000 1.111 54 D HN 0.070 nan 8.370 nan 0.000 0.478 55 P HA -0.115 nan 4.420 nan 0.000 0.220 55 P C 0.669 177.820 177.300 -0.249 0.000 1.144 55 P CA 1.225 64.129 63.100 -0.326 0.000 0.800 55 P CB 0.302 31.882 31.700 -0.199 0.000 0.772 56 K N -1.286 118.993 120.400 -0.202 0.000 2.361 56 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 56 K C 0.763 177.289 176.600 -0.124 0.000 1.039 56 K CA 0.189 56.400 56.287 -0.125 0.000 1.001 56 K CB 0.004 32.470 32.500 -0.057 0.000 0.795 56 K HN 0.311 nan 8.250 nan 0.000 0.495 57 Q N 1.432 121.119 119.800 -0.187 0.000 2.332 57 Q HA 0.022 4.362 4.340 -0.000 0.000 0.263 57 Q C 0.886 176.777 176.000 -0.182 0.000 0.979 57 Q CA 0.065 55.788 55.803 -0.133 0.000 0.885 57 Q CB 1.386 30.065 28.738 -0.099 0.000 1.218 57 Q HN 0.037 nan 8.270 nan 0.000 0.405 58 K N 3.721 124.105 120.400 -0.027 0.000 2.059 58 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 58 K C 1.599 178.196 176.600 -0.004 0.000 1.050 58 K CA 2.062 58.346 56.287 -0.006 0.000 0.927 58 K CB -0.124 32.411 32.500 0.058 0.000 0.714 58 K HN 0.874 nan 8.250 nan 0.000 0.447 59 W N 0.518 121.797 121.300 -0.036 0.000 2.402 59 W HA -0.105 4.555 4.660 0.000 0.000 0.286 59 W C 1.341 177.836 176.519 -0.040 0.000 1.221 59 W CA 0.550 57.866 57.345 -0.048 0.000 1.257 59 W CB -0.959 28.464 29.460 -0.061 0.000 1.120 59 W HN -0.110 nan 8.180 nan 0.000 0.551 60 V N 2.153 121.375 119.914 -1.154 0.000 2.358 60 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 60 V C 2.758 178.598 176.094 -0.423 0.000 1.047 60 V CA 2.496 64.195 62.300 -1.002 0.000 1.035 60 V CB -1.045 30.174 31.823 -1.005 0.000 0.658 60 V HN 0.183 nan 8.190 nan 0.000 0.452 61 Q N -0.436 119.169 119.800 -0.324 0.000 2.079 61 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 61 Q C 2.075 178.000 176.000 -0.125 0.000 0.974 61 Q CA 1.614 57.294 55.803 -0.205 0.000 0.840 61 Q CB -0.196 28.455 28.738 -0.145 0.000 0.898 61 Q HN 0.594 nan 8.270 nan 0.000 0.430 62 D N -0.103 120.252 120.400 -0.075 0.000 2.178 62 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 62 D C 1.897 178.204 176.300 0.012 0.000 0.980 62 D CA 1.011 55.008 54.000 -0.004 0.000 0.842 62 D CB -0.056 40.767 40.800 0.039 0.000 0.948 62 D HN 0.069 nan 8.370 nan 0.000 0.472 63 S N 0.350 116.031 115.700 -0.032 0.000 2.345 63 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 63 S C 2.107 176.703 174.600 -0.007 0.000 1.031 63 S CA 0.776 58.960 58.200 -0.027 0.000 0.996 63 S CB -0.159 62.957 63.200 -0.141 0.000 0.882 63 S HN 0.248 nan 8.310 nan 0.000 0.445 64 M N 1.591 121.085 119.600 -0.178 0.000 2.088 64 M HA -0.205 4.275 4.480 -0.000 0.000 0.256 64 M C 1.802 178.082 176.300 -0.033 0.000 1.071 64 M CA 1.564 56.617 55.300 -0.412 0.000 1.097 64 M CB -0.805 31.405 32.600 -0.650 0.000 1.315 64 M HN 0.185 nan 8.290 nan 0.000 0.406 65 D N -0.768 119.626 120.400 -0.010 0.000 2.133 65 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 65 D C 1.882 178.226 176.300 0.073 0.000 0.997 65 D CA 1.294 55.318 54.000 0.040 0.000 0.840 65 D CB -0.630 40.185 40.800 0.026 0.000 0.947 65 D HN 0.473 nan 8.370 nan 0.000 0.452 66 H N 0.526 119.606 119.070 0.017 0.000 2.299 66 H HA -0.066 4.490 4.556 -0.000 0.000 0.302 66 H C 2.244 177.611 175.328 0.065 0.000 1.078 66 H CA 0.962 57.029 56.048 0.032 0.000 1.323 66 H CB -0.198 29.574 29.762 0.017 0.000 1.381 66 H HN 0.032 nan 8.280 nan 0.000 0.498 67 L N 1.124 122.513 121.223 0.277 0.000 2.079 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 67 L C 2.358 179.332 176.870 0.173 0.000 1.081 67 L CA 1.596 56.596 54.840 0.268 0.000 0.752 67 L CB -0.571 41.726 42.059 0.397 0.000 0.896 67 L HN 0.237 nan 8.230 nan 0.000 0.433 68 D N -0.432 120.080 120.400 0.187 0.000 2.123 68 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 68 D C 2.180 178.499 176.300 0.031 0.000 0.976 68 D CA 1.004 55.079 54.000 0.126 0.000 0.831 68 D CB 0.007 40.897 40.800 0.150 0.000 0.974 68 D HN 0.257 nan 8.370 nan 0.000 0.469 69 K N 0.296 120.685 120.400 -0.018 0.000 2.365 69 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 69 K C 1.134 177.672 176.600 -0.103 0.000 1.045 69 K CA 0.122 56.371 56.287 -0.064 0.000 0.962 69 K CB 0.230 32.676 32.500 -0.089 0.000 0.759 69 K HN -0.040 nan 8.250 nan 0.000 0.469 70 Q N 0.733 120.455 119.800 -0.130 0.000 2.841 70 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 70 Q C 0.290 176.266 176.000 -0.041 0.000 1.135 70 Q CA 0.578 56.312 55.803 -0.114 0.000 1.167 70 Q CB 0.259 28.965 28.738 -0.052 0.000 1.288 70 Q HN 0.114 nan 8.270 nan 0.000 0.670 71 T N 0.000 114.543 114.554 -0.018 0.000 0.000 71 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 71 T CA 0.000 62.096 62.100 -0.006 0.000 0.000 71 T CB 0.000 68.870 68.868 0.004 0.000 0.000 71 T HN 0.000 nan 8.240 nan 0.000 0.000