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 2ia9_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXEVTDVRL RRVNTDGRXR AIASITLDHE FVVHDIRVID GNNGLFVAXP DATA SEQUENCE SKRXXDGEFR DITHPINSST RGKIQDAVLN EYHRLGDT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.505 175.510 -0.008 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 V N 2.848 122.731 119.914 -0.051 0.000 2.434 3 V HA -0.017 4.103 4.120 -0.000 0.000 0.281 3 V C 0.877 176.912 176.094 -0.098 0.000 1.005 3 V CA 0.964 63.228 62.300 -0.060 0.000 1.089 3 V CB 0.628 32.428 31.823 -0.038 0.000 0.978 3 V HN 0.953 nan 8.190 nan 0.000 0.474 4 T N 2.991 117.452 114.554 -0.155 0.000 3.035 4 T HA 0.029 4.379 4.350 -0.000 0.000 0.259 4 T C 0.348 174.967 174.700 -0.135 0.000 1.078 4 T CA 0.991 62.939 62.100 -0.254 0.000 1.132 4 T CB -0.036 68.507 68.868 -0.543 0.000 0.900 4 T HN 0.883 nan 8.240 nan 0.000 0.480 5 D N -0.273 120.074 120.400 -0.089 0.000 2.836 5 D HA 0.344 4.984 4.640 -0.000 0.000 0.215 5 D C -1.693 174.581 176.300 -0.044 0.000 1.255 5 D CA -0.480 53.490 54.000 -0.050 0.000 0.822 5 D CB 1.548 42.324 40.800 -0.039 0.000 1.656 5 D HN -0.129 nan 8.370 nan 0.000 0.511 6 V N 3.806 123.703 119.914 -0.028 0.000 2.419 6 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 6 V C -0.056 176.029 176.094 -0.015 0.000 1.017 6 V CA -0.765 61.521 62.300 -0.024 0.000 0.844 6 V CB 1.353 33.168 31.823 -0.013 0.000 1.011 6 V HN 0.521 nan 8.190 nan 0.000 0.429 7 R N 4.183 124.672 120.500 -0.019 0.000 2.229 7 R HA 0.757 5.097 4.340 -0.000 0.000 0.328 7 R C -1.212 175.090 176.300 0.004 0.000 1.009 7 R CA -0.348 55.749 56.100 -0.006 0.000 0.864 7 R CB 1.104 31.402 30.300 -0.003 0.000 1.085 7 R HN 0.720 nan 8.270 nan 0.000 0.453 8 L N 3.398 124.627 121.223 0.009 0.000 2.388 8 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 8 L C -1.274 175.606 176.870 0.017 0.000 0.998 8 L CA -0.947 53.906 54.840 0.021 0.000 0.817 8 L CB 1.883 43.964 42.059 0.036 0.000 1.338 8 L HN 0.587 nan 8.230 nan 0.000 0.414 9 R N 3.160 123.676 120.500 0.027 0.000 2.435 9 R HA 0.471 4.811 4.340 -0.000 0.000 0.308 9 R C -1.057 175.264 176.300 0.035 0.000 0.975 9 R CA -0.458 55.653 56.100 0.018 0.000 0.867 9 R CB 1.094 31.403 30.300 0.015 0.000 1.171 9 R HN 0.581 nan 8.270 nan 0.000 0.470 10 R N 2.169 122.682 120.500 0.021 0.000 2.543 10 R HA 0.348 4.688 4.340 -0.000 0.000 0.277 10 R C -0.655 175.667 176.300 0.036 0.000 1.074 10 R CA -0.341 55.790 56.100 0.051 0.000 1.076 10 R CB 1.099 31.383 30.300 -0.027 0.000 0.993 10 R HN 0.215 nan 8.270 nan 0.000 0.459 11 V N 3.140 123.085 119.914 0.051 0.000 2.577 11 V HA 0.188 4.308 4.120 -0.000 0.000 0.303 11 V C -0.463 175.646 176.094 0.025 0.000 1.042 11 V CA -1.008 61.307 62.300 0.026 0.000 0.872 11 V CB 1.971 33.803 31.823 0.014 0.000 0.998 11 V HN 0.781 nan 8.190 nan 0.000 0.423 12 N N 3.608 122.317 118.700 0.016 0.000 2.420 12 N HA 0.480 5.220 4.740 -0.000 0.000 0.249 12 N C -0.216 175.299 175.510 0.008 0.000 1.033 12 N CA -0.082 52.977 53.050 0.014 0.000 0.944 12 N CB 1.872 40.365 38.487 0.010 0.000 1.113 12 N HN 0.868 nan 8.380 nan 0.000 0.502 13 T N -1.814 112.744 114.554 0.006 0.000 2.896 13 T HA 0.250 4.600 4.350 -0.000 0.000 0.297 13 T C -0.451 174.251 174.700 0.002 0.000 1.108 13 T CA -0.883 61.218 62.100 0.002 0.000 1.004 13 T CB 1.882 70.747 68.868 -0.004 0.000 1.159 13 T HN 0.030 nan 8.240 nan 0.000 0.499 14 D N 0.885 121.287 120.400 0.002 0.000 3.057 14 D HA 0.552 5.192 4.640 -0.000 0.000 0.246 14 D C 0.488 176.789 176.300 0.001 0.000 1.238 14 D CA 0.474 54.476 54.000 0.003 0.000 0.949 14 D CB -0.289 40.513 40.800 0.004 0.000 1.086 14 D HN 0.887 nan 8.370 nan 0.000 0.487 15 G N -0.518 108.279 108.800 -0.004 0.000 2.749 15 G HA2 0.394 4.354 3.960 -0.000 0.000 0.300 15 G HA3 0.394 4.354 3.960 -0.000 0.000 0.300 15 G C -0.267 174.623 174.900 -0.017 0.000 1.352 15 G CA -0.890 44.205 45.100 -0.009 0.000 0.789 15 G HN 0.022 nan 8.290 nan 0.000 0.509 19 A N 0.291 123.100 122.820 -0.018 0.000 2.594 19 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 19 A C -1.774 175.801 177.584 -0.014 0.000 1.105 19 A CA -0.494 51.572 52.037 0.048 0.000 0.694 19 A CB 1.414 20.527 19.000 0.189 0.000 1.291 19 A HN 0.124 nan 8.150 nan 0.000 0.410 20 I N 0.428 121.005 120.570 0.011 0.000 2.466 20 I HA 0.772 4.942 4.170 -0.000 0.000 0.289 20 I C -0.064 176.063 176.117 0.016 0.000 1.026 20 I CA -0.022 61.278 61.300 0.001 0.000 1.078 20 I CB 1.574 39.578 38.000 0.006 0.000 1.249 20 I HN 1.110 nan 8.210 nan 0.000 0.429 21 A N 4.749 127.574 122.820 0.008 0.000 2.387 21 A HA 0.934 5.254 4.320 -0.000 0.000 0.303 21 A C -0.670 176.920 177.584 0.009 0.000 1.145 21 A CA -0.135 51.908 52.037 0.009 0.000 0.801 21 A CB 1.475 20.474 19.000 -0.003 0.000 1.342 21 A HN 0.824 nan 8.150 nan 0.000 0.440 22 S N -0.654 115.037 115.700 -0.015 0.000 2.677 22 S HA 0.881 5.351 4.470 -0.000 0.000 0.304 22 S C -0.382 174.161 174.600 -0.096 0.000 1.108 22 S CA -0.138 58.007 58.200 -0.091 0.000 0.944 22 S CB 1.124 64.230 63.200 -0.157 0.000 1.127 22 S HN 1.719 nan 8.310 nan 0.000 0.511 23 I N -2.188 118.301 120.570 -0.135 0.000 3.102 23 I HA 0.779 4.949 4.170 -0.000 0.000 0.310 23 I C -1.470 174.580 176.117 -0.112 0.000 1.246 23 I CA -0.840 60.405 61.300 -0.092 0.000 0.979 23 I CB 2.066 40.033 38.000 -0.054 0.000 1.267 23 I HN 0.589 nan 8.210 nan 0.000 0.451 24 T N 3.932 118.438 114.554 -0.079 0.000 2.881 24 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 24 T C -0.561 174.112 174.700 -0.045 0.000 1.000 24 T CA -0.478 61.581 62.100 -0.069 0.000 0.978 24 T CB 1.657 70.481 68.868 -0.073 0.000 0.997 24 T HN 0.421 nan 8.240 nan 0.000 0.443 25 L N 2.554 123.792 121.223 0.025 0.000 2.309 25 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 25 L C -0.039 176.838 176.870 0.010 0.000 1.036 25 L CA -0.808 54.046 54.840 0.024 0.000 0.806 25 L CB 0.765 42.879 42.059 0.092 0.000 1.220 25 L HN 0.682 nan 8.230 nan 0.000 0.429 26 D N 1.351 121.710 120.400 -0.068 0.000 2.737 26 D HA -0.249 4.391 4.640 -0.000 0.000 0.233 26 D C 0.368 176.718 176.300 0.083 0.000 1.155 26 D CA 1.196 55.185 54.000 -0.018 0.000 0.667 26 D CB -1.311 39.524 40.800 0.059 0.000 1.060 26 D HN 0.872 nan 8.370 nan 0.000 0.427 27 H N -3.111 115.980 119.070 0.035 0.000 3.179 27 H HA -0.230 4.326 4.556 -0.000 0.000 0.250 27 H C 1.136 176.486 175.328 0.037 0.000 1.142 27 H CA 1.601 57.665 56.048 0.027 0.000 1.165 27 H CB -1.067 28.707 29.762 0.021 0.000 1.253 27 H HN 0.556 nan 8.280 nan 0.000 0.325 28 E N -1.658 118.629 120.200 0.145 0.000 2.608 28 E HA 0.186 4.536 4.350 -0.000 0.000 0.204 28 E C -0.377 176.331 176.600 0.181 0.000 0.884 28 E CA -0.037 56.452 56.400 0.148 0.000 1.533 28 E CB 0.953 30.743 29.700 0.149 0.000 1.559 28 E HN 0.178 nan 8.360 nan 0.000 0.864 29 F N 1.820 121.769 119.950 -0.002 0.000 2.493 29 F HA 0.408 4.935 4.527 0.000 0.000 0.329 29 F C -0.848 174.928 175.800 -0.041 0.000 1.126 29 F CA -0.876 57.116 58.000 -0.013 0.000 0.937 29 F CB 1.311 40.306 39.000 -0.009 0.000 1.146 29 F HN -0.372 nan 8.300 nan 0.000 0.442 30 V N 6.308 125.824 119.914 -0.664 0.000 2.483 30 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 30 V C -0.853 174.907 176.094 -0.558 0.000 1.035 30 V CA -0.752 61.264 62.300 -0.474 0.000 0.896 30 V CB 1.736 33.330 31.823 -0.382 0.000 0.986 30 V HN 0.540 nan 8.190 nan 0.000 0.447 31 V N 4.626 124.319 119.914 -0.368 0.000 2.443 31 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 31 V C -0.343 175.587 176.094 -0.272 0.000 1.021 31 V CA -0.725 61.438 62.300 -0.229 0.000 0.848 31 V CB 1.314 33.113 31.823 -0.039 0.000 0.998 31 V HN 0.829 nan 8.190 nan 0.000 0.424 32 H N 2.498 121.539 119.070 -0.049 0.000 2.570 32 H HA 0.360 4.916 4.556 -0.000 0.000 0.342 32 H C 0.238 175.557 175.328 -0.015 0.000 1.245 32 H CA -0.045 55.983 56.048 -0.034 0.000 1.318 32 H CB 1.385 31.124 29.762 -0.038 0.000 1.694 32 H HN 0.787 nan 8.280 nan 0.000 0.592 33 D N 0.688 121.176 120.400 0.147 0.000 2.718 33 D HA -0.177 4.463 4.640 -0.000 0.000 0.242 33 D C -1.023 175.300 176.300 0.039 0.000 1.123 33 D CA 0.363 54.407 54.000 0.073 0.000 0.690 33 D CB -1.584 39.258 40.800 0.070 0.000 1.059 33 D HN 0.392 nan 8.370 nan 0.000 0.429 34 I N 1.553 122.134 120.570 0.020 0.000 2.382 34 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 34 I C 0.728 176.821 176.117 -0.039 0.000 1.007 34 I CA -0.784 60.511 61.300 -0.009 0.000 1.142 34 I CB 1.126 39.118 38.000 -0.014 0.000 1.289 34 I HN -0.093 nan 8.210 nan 0.000 0.453 35 R N 4.582 125.038 120.500 -0.072 0.000 2.312 35 R HA 0.540 4.880 4.340 -0.000 0.000 0.311 35 R C -0.873 175.300 176.300 -0.212 0.000 1.004 35 R CA -0.594 55.431 56.100 -0.124 0.000 0.902 35 R CB 1.819 32.040 30.300 -0.133 0.000 1.073 35 R HN 0.314 nan 8.270 nan 0.000 0.457 36 V N 5.293 125.060 119.914 -0.245 0.000 2.461 36 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 36 V C 0.221 176.051 176.094 -0.441 0.000 1.047 36 V CA -0.205 61.859 62.300 -0.392 0.000 0.955 36 V CB 0.908 32.426 31.823 -0.508 0.000 0.988 36 V HN 0.575 nan 8.190 nan 0.000 0.471 37 I N 3.362 123.559 120.570 -0.622 0.000 2.498 37 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 37 I C -0.461 175.360 176.117 -0.493 0.000 1.032 37 I CA -0.483 60.444 61.300 -0.622 0.000 1.073 37 I CB 2.053 39.483 38.000 -0.951 0.000 1.251 37 I HN 0.536 nan 8.210 nan 0.000 0.426 38 D N 4.888 125.142 120.400 -0.244 0.000 2.339 38 D HA 0.456 5.096 4.640 -0.000 0.000 0.241 38 D C 0.106 176.415 176.300 0.015 0.000 1.183 38 D CA 0.233 54.177 54.000 -0.093 0.000 0.859 38 D CB 1.294 42.061 40.800 -0.054 0.000 1.067 38 D HN 0.764 nan 8.370 nan 0.000 0.484 39 G N 2.607 111.483 108.800 0.127 0.000 2.537 39 G HA2 0.109 4.068 3.960 -0.000 0.000 0.323 39 G HA3 0.109 4.068 3.960 -0.000 0.000 0.323 39 G C 0.930 175.897 174.900 0.111 0.000 1.207 39 G CA -0.610 44.618 45.100 0.214 0.000 0.976 39 G HN 0.373 nan 8.290 nan 0.000 0.487 40 N N -0.347 118.398 118.700 0.076 0.000 2.503 40 N HA -0.101 4.638 4.740 -0.000 0.000 0.189 40 N C 0.651 176.179 175.510 0.030 0.000 1.048 40 N CA 0.989 54.062 53.050 0.038 0.000 0.905 40 N CB -0.008 38.490 38.487 0.020 0.000 0.951 40 N HN 0.605 nan 8.380 nan 0.000 0.446 41 N N -0.623 118.099 118.700 0.036 0.000 2.451 41 N HA 0.421 5.161 4.740 -0.000 0.000 0.271 41 N C 0.070 175.609 175.510 0.049 0.000 1.410 41 N CA 0.069 53.135 53.050 0.026 0.000 0.884 41 N CB 1.403 39.889 38.487 -0.002 0.000 1.332 41 N HN 0.089 nan 8.380 nan 0.000 0.498 42 G N 0.275 109.119 108.800 0.072 0.000 2.592 42 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.684 42 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.684 42 G C -1.203 173.769 174.900 0.120 0.000 1.291 42 G CA -1.143 44.006 45.100 0.082 0.000 0.891 42 G HN 0.071 nan 8.290 nan 0.000 0.544 43 L N 0.507 121.775 121.223 0.074 0.000 2.461 43 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 43 L C 0.614 177.543 176.870 0.097 0.000 1.197 43 L CA 0.529 55.364 54.840 -0.007 0.000 0.836 43 L CB 0.250 42.244 42.059 -0.108 0.000 1.105 43 L HN 0.953 nan 8.230 nan 0.000 0.477 44 F N 1.028 120.907 119.950 -0.118 0.000 2.668 44 F HA 0.751 5.279 4.527 0.000 0.000 0.309 44 F C -1.299 174.432 175.800 -0.115 0.000 1.117 44 F CA -1.306 56.635 58.000 -0.098 0.000 0.951 44 F CB 1.058 40.018 39.000 -0.066 0.000 1.323 44 F HN 0.022 nan 8.300 nan 0.000 0.451 45 V N 2.615 122.558 119.914 0.048 0.000 2.394 45 V HA 0.825 4.945 4.120 -0.000 0.000 0.282 45 V C 0.333 176.460 176.094 0.055 0.000 1.031 45 V CA -0.074 62.186 62.300 -0.067 0.000 0.881 45 V CB 0.501 32.312 31.823 -0.020 0.000 0.982 45 V HN 1.181 nan 8.190 nan 0.000 0.451 49 S N 0.462 116.224 115.700 0.104 0.000 2.709 49 S HA 0.900 5.369 4.470 -0.000 0.000 0.302 49 S C -0.744 173.957 174.600 0.167 0.000 1.127 49 S CA -0.862 57.428 58.200 0.150 0.000 0.905 49 S CB 2.875 66.187 63.200 0.186 0.000 1.151 49 S HN 0.615 nan 8.310 nan 0.000 0.510 50 K N -0.078 120.431 120.400 0.181 0.000 2.378 50 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 50 K C -0.743 175.879 176.600 0.037 0.000 0.931 50 K CA -0.575 55.776 56.287 0.107 0.000 0.794 50 K CB 2.012 34.545 32.500 0.054 0.000 1.181 50 K HN 0.772 nan 8.250 nan 0.000 0.425 55 G N 1.169 109.886 108.800 -0.137 0.000 5.155 55 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.239 55 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.239 55 G C 0.312 175.090 174.900 -0.202 0.000 1.409 55 G CA 0.213 45.239 45.100 -0.123 0.000 0.927 55 G HN 0.941 nan 8.290 nan 0.000 0.710 56 E N 2.128 122.232 120.200 -0.161 0.000 2.760 56 E HA 0.108 4.458 4.350 -0.000 0.000 0.268 56 E C -0.972 175.477 176.600 -0.251 0.000 0.935 56 E CA 0.555 56.877 56.400 -0.130 0.000 0.960 56 E CB -0.147 29.505 29.700 -0.080 0.000 0.931 56 E HN 0.617 nan 8.360 nan 0.000 0.483 57 F N 3.698 123.651 119.950 0.005 0.000 2.809 57 F HA 0.294 4.821 4.527 -0.000 0.000 0.369 57 F C 0.389 176.194 175.800 0.009 0.000 1.225 57 F CA -0.890 57.117 58.000 0.011 0.000 1.201 57 F CB 0.921 39.931 39.000 0.017 0.000 1.527 57 F HN 0.136 nan 8.300 nan 0.000 0.565 58 R N 1.011 121.621 120.500 0.183 0.000 2.604 58 R HA 0.305 4.645 4.340 -0.000 0.000 0.287 58 R C -0.707 175.664 176.300 0.120 0.000 0.970 58 R CA -0.903 55.264 56.100 0.112 0.000 0.946 58 R CB 1.512 31.834 30.300 0.038 0.000 1.127 58 R HN 0.358 nan 8.270 nan 0.000 0.473 59 D N 1.359 121.818 120.400 0.099 0.000 2.400 59 D HA 0.051 4.691 4.640 -0.000 0.000 0.238 59 D C 1.315 177.672 176.300 0.096 0.000 1.157 59 D CA 0.178 54.245 54.000 0.111 0.000 0.889 59 D CB 0.918 41.805 40.800 0.145 0.000 1.199 59 D HN 0.404 nan 8.370 nan 0.000 0.436 60 I N -0.133 120.498 120.570 0.102 0.000 3.462 60 I HA -0.046 4.124 4.170 -0.000 0.000 0.290 60 I C 0.813 176.996 176.117 0.111 0.000 1.236 60 I CA 0.763 62.119 61.300 0.093 0.000 1.418 60 I CB 0.552 38.605 38.000 0.088 0.000 1.102 60 I HN 0.158 nan 8.210 nan 0.000 0.441 61 T N 0.955 115.585 114.554 0.127 0.000 2.906 61 T HA 0.255 4.605 4.350 -0.000 0.000 0.302 61 T C -1.157 173.638 174.700 0.158 0.000 1.002 61 T CA -0.306 61.874 62.100 0.134 0.000 0.988 61 T CB 0.412 69.353 68.868 0.120 0.000 0.972 61 T HN 0.107 nan 8.240 nan 0.000 0.447 62 H N 4.998 124.091 119.070 0.039 0.000 2.800 62 H HA 0.425 4.981 4.556 -0.000 0.000 0.322 62 H C -2.652 172.686 175.328 0.017 0.000 0.979 62 H CA -1.888 54.177 56.048 0.028 0.000 1.277 62 H CB 1.634 31.411 29.762 0.026 0.000 1.484 62 H HN 0.362 nan 8.280 nan 0.000 0.512 63 P HA 0.108 nan 4.420 nan 0.000 0.271 63 P C 1.271 178.270 177.300 -0.502 0.000 1.226 63 P CA -0.195 62.703 63.100 -0.337 0.000 0.765 63 P CB 1.094 32.663 31.700 -0.219 0.000 0.835 64 I N 1.669 122.103 120.570 -0.226 0.000 2.530 64 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 64 I C 0.513 176.573 176.117 -0.095 0.000 1.179 64 I CA 1.256 62.492 61.300 -0.106 0.000 1.440 64 I CB -0.029 37.957 38.000 -0.022 0.000 1.087 64 I HN 0.587 nan 8.210 nan 0.000 0.440 65 N N -2.787 115.841 118.700 -0.119 0.000 2.591 65 N HA 0.046 4.786 4.740 -0.000 0.000 0.263 65 N C 0.370 175.837 175.510 -0.071 0.000 1.308 65 N CA -0.107 52.902 53.050 -0.069 0.000 0.837 65 N CB 0.866 39.332 38.487 -0.035 0.000 1.548 65 N HN -0.146 nan 8.380 nan 0.000 0.493 66 S N 0.382 116.056 115.700 -0.045 0.000 2.387 66 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 66 S C 1.578 176.159 174.600 -0.033 0.000 1.035 66 S CA 2.004 60.181 58.200 -0.037 0.000 1.014 66 S CB -1.058 62.127 63.200 -0.024 0.000 0.836 66 S HN 0.795 nan 8.310 nan 0.000 0.466 67 S N 0.746 116.429 115.700 -0.028 0.000 2.371 67 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 67 S C 2.092 176.676 174.600 -0.026 0.000 1.029 67 S CA 1.562 59.749 58.200 -0.022 0.000 0.978 67 S CB -1.691 61.499 63.200 -0.017 0.000 0.833 67 S HN 0.695 nan 8.310 nan 0.000 0.466 68 T N 1.457 115.990 114.554 -0.036 0.000 2.746 68 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 68 T C 1.991 176.666 174.700 -0.042 0.000 1.039 68 T CA 1.511 63.587 62.100 -0.040 0.000 1.142 68 T CB -0.509 68.329 68.868 -0.049 0.000 0.866 68 T HN 0.537 nan 8.240 nan 0.000 0.444 69 R N -0.113 120.354 120.500 -0.054 0.000 2.091 69 R HA -0.035 4.304 4.340 -0.000 0.000 0.238 69 R C 2.660 178.948 176.300 -0.020 0.000 1.136 69 R CA 1.759 57.833 56.100 -0.044 0.000 0.959 69 R CB -1.040 29.228 30.300 -0.054 0.000 0.856 69 R HN 0.519 nan 8.270 nan 0.000 0.437 70 G N 1.479 110.268 108.800 -0.018 0.000 2.505 70 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 70 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 70 G C 1.325 176.224 174.900 -0.002 0.000 1.145 70 G CA 1.473 46.569 45.100 -0.007 0.000 0.761 70 G HN 0.562 nan 8.290 nan 0.000 0.571 71 K N -0.372 120.024 120.400 -0.008 0.000 2.361 71 K HA 0.355 4.675 4.320 -0.000 0.000 0.196 71 K C 2.122 178.718 176.600 -0.006 0.000 1.039 71 K CA 0.295 56.579 56.287 -0.005 0.000 1.001 71 K CB -0.096 32.400 32.500 -0.008 0.000 0.795 71 K HN 0.347 nan 8.250 nan 0.000 0.495 72 I N 1.630 122.195 120.570 -0.008 0.000 2.206 72 I HA -0.203 3.967 4.170 -0.000 0.000 0.239 72 I C 2.828 178.943 176.117 -0.002 0.000 1.078 72 I CA 1.176 62.472 61.300 -0.008 0.000 1.367 72 I CB -0.234 37.760 38.000 -0.009 0.000 1.078 72 I HN 0.268 nan 8.210 nan 0.000 0.413 73 Q N 0.930 120.733 119.800 0.004 0.000 2.156 73 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 73 Q C 1.554 177.560 176.000 0.011 0.000 0.995 73 Q CA 2.454 58.264 55.803 0.012 0.000 0.877 73 Q CB 0.014 28.768 28.738 0.027 0.000 0.920 73 Q HN 0.440 nan 8.270 nan 0.000 0.416 74 D N -0.708 119.701 120.400 0.015 0.000 2.103 74 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 74 D C 1.719 178.033 176.300 0.024 0.000 0.978 74 D CA 1.390 55.405 54.000 0.025 0.000 0.829 74 D CB -0.467 40.347 40.800 0.023 0.000 0.981 74 D HN 0.399 nan 8.370 nan 0.000 0.464 75 A N 0.468 123.295 122.820 0.012 0.000 1.948 75 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 75 A C 2.390 179.980 177.584 0.010 0.000 1.177 75 A CA 1.543 53.585 52.037 0.008 0.000 0.636 75 A CB -0.771 18.226 19.000 -0.005 0.000 0.815 75 A HN 0.157 nan 8.150 nan 0.000 0.449 76 V N -0.584 119.331 119.914 0.001 0.000 2.239 76 V HA -0.168 3.952 4.120 -0.000 0.000 0.242 76 V C 2.397 178.492 176.094 0.003 0.000 1.038 76 V CA 1.593 63.890 62.300 -0.005 0.000 1.002 76 V CB -0.847 30.958 31.823 -0.029 0.000 0.641 76 V HN 0.453 nan 8.190 nan 0.000 0.449 77 L N 0.810 122.020 121.223 -0.021 0.000 2.081 77 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 77 L C 2.225 179.116 176.870 0.036 0.000 1.080 77 L CA 1.776 56.587 54.840 -0.049 0.000 0.754 77 L CB -1.624 40.425 42.059 -0.017 0.000 0.893 77 L HN 0.388 nan 8.230 nan 0.000 0.433 78 N N -0.371 118.378 118.700 0.081 0.000 2.013 78 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 78 N C 1.863 177.425 175.510 0.088 0.000 1.051 78 N CA 1.346 54.462 53.050 0.111 0.000 0.851 78 N CB -0.315 38.217 38.487 0.075 0.000 1.044 78 N HN 0.302 nan 8.380 nan 0.000 0.422 79 E N 0.122 120.353 120.200 0.053 0.000 2.097 79 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 79 E C 1.931 178.547 176.600 0.028 0.000 1.000 79 E CA 1.173 57.593 56.400 0.034 0.000 0.804 79 E CB -0.545 29.168 29.700 0.022 0.000 0.740 79 E HN 0.523 nan 8.360 nan 0.000 0.454 80 Y N 0.120 120.358 120.300 -0.103 0.000 2.030 80 Y HA -0.350 4.200 4.550 -0.000 0.000 0.274 80 Y C 2.313 178.139 175.900 -0.124 0.000 1.153 80 Y CA 2.733 60.734 58.100 -0.165 0.000 1.115 80 Y CB -0.599 37.673 38.460 -0.312 0.000 0.969 80 Y HN 0.276 nan 8.280 nan 0.000 0.488 81 H N -0.836 118.259 119.070 0.041 0.000 2.319 81 H HA -0.169 4.386 4.556 -0.000 0.000 0.299 81 H C 2.475 177.751 175.328 -0.088 0.000 1.092 81 H CA 1.435 57.456 56.048 -0.044 0.000 1.302 81 H CB -0.239 29.569 29.762 0.077 0.000 1.373 81 H HN 0.236 nan 8.280 nan 0.000 0.497 82 R N 0.722 121.264 120.500 0.071 0.000 2.119 82 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 82 R C 2.048 178.327 176.300 -0.036 0.000 1.146 82 R CA 1.596 57.707 56.100 0.018 0.000 0.962 82 R CB -0.380 29.932 30.300 0.020 0.000 0.863 82 R HN 0.255 nan 8.270 nan 0.000 0.442 83 L N -0.171 120.999 121.223 -0.089 0.000 2.005 83 L HA -0.019 4.320 4.340 -0.000 0.000 0.207 83 L C 2.240 179.029 176.870 -0.134 0.000 1.072 83 L CA 2.171 56.942 54.840 -0.115 0.000 0.744 83 L CB -0.873 41.096 42.059 -0.150 0.000 0.895 83 L HN 0.342 nan 8.230 nan 0.000 0.433 84 G N -1.961 106.711 108.800 -0.214 0.000 2.882 84 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.206 84 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.206 84 G C 0.175 175.028 174.900 -0.079 0.000 1.155 84 G CA 0.303 45.298 45.100 -0.174 0.000 0.800 84 G HN 0.326 nan 8.290 nan 0.000 0.524 85 D N 0.493 120.861 120.400 -0.052 0.000 2.894 85 D HA 0.288 4.927 4.640 -0.000 0.000 0.248 85 D C 0.421 176.705 176.300 -0.027 0.000 1.291 85 D CA 0.194 54.177 54.000 -0.028 0.000 0.840 85 D CB 0.582 41.375 40.800 -0.012 0.000 1.044 85 D HN 0.043 nan 8.370 nan 0.000 0.484 86 T N 0.000 114.533 114.554 -0.035 0.000 3.816 86 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 86 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 86 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 86 T HN 0.000 nan 8.240 nan 0.000 0.658