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 3fry_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSVEKIVLEL SGLSCHHCVA RVKKALEEAG AKVEKVDLNE AVVAGNKEDV DATA SEQUENCE DKYIKAVEAA GYQAKLRSSA WS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.300 176.300 0.001 0.000 0.000 2 D CA 0.000 54.000 54.000 0.001 0.000 0.000 2 D CB 0.000 40.800 40.800 0.001 0.000 0.000 3 S N 1.140 116.840 115.700 0.001 0.000 2.457 3 S HA 0.572 5.035 4.470 -0.010 0.000 0.289 3 S C -0.179 174.421 174.600 0.001 0.000 1.163 3 S CA -0.651 57.549 58.200 0.001 0.000 1.078 3 S CB 1.946 65.146 63.200 0.000 0.000 0.987 3 S HN 0.192 nan 8.310 nan 0.000 0.482 4 V N 4.376 124.290 119.914 0.001 0.000 2.432 4 V HA 0.302 4.416 4.120 -0.010 0.000 0.271 4 V C 0.327 176.421 176.094 0.001 0.000 1.046 4 V CA -0.004 62.296 62.300 0.001 0.000 0.945 4 V CB 0.278 32.101 31.823 0.001 0.000 0.992 4 V HN 0.861 nan 8.190 nan 0.000 0.471 5 E N 2.974 123.174 120.200 0.001 0.000 2.410 5 E HA 0.437 4.781 4.350 -0.010 0.000 0.269 5 E C -0.906 175.695 176.600 0.001 0.000 0.937 5 E CA -1.172 55.229 56.400 0.001 0.000 0.793 5 E CB 2.428 32.128 29.700 0.001 0.000 1.314 5 E HN 0.511 nan 8.360 nan 0.000 0.447 6 K N 1.842 122.242 120.400 0.001 0.000 2.339 6 K HA 0.294 4.608 4.320 -0.010 0.000 0.286 6 K C -0.984 175.617 176.600 0.001 0.000 1.050 6 K CA 0.094 56.382 56.287 0.001 0.000 0.956 6 K CB 0.312 32.813 32.500 0.001 0.000 0.990 6 K HN 0.394 nan 8.250 nan 0.000 0.475 7 I N 4.657 125.228 120.570 0.001 0.000 2.478 7 I HA 0.191 4.355 4.170 -0.010 0.000 0.287 7 I C -0.939 175.179 176.117 0.001 0.000 1.042 7 I CA -1.167 60.133 61.300 0.001 0.000 1.067 7 I CB 2.150 40.151 38.000 0.001 0.000 1.233 7 I HN 0.266 nan 8.210 nan 0.000 0.431 8 V N 7.228 127.143 119.914 0.001 0.000 2.398 8 V HA 0.455 4.569 4.120 -0.010 0.000 0.286 8 V C -0.075 176.020 176.094 0.001 0.000 1.026 8 V CA -0.485 61.816 62.300 0.001 0.000 0.868 8 V CB 1.704 33.527 31.823 0.000 0.000 0.982 8 V HN 0.461 nan 8.190 nan 0.000 0.443 9 L N 4.437 125.662 121.223 0.002 0.000 2.313 9 L HA 0.565 4.898 4.340 -0.010 0.000 0.283 9 L C -0.023 176.849 176.870 0.003 0.000 1.013 9 L CA -0.709 54.133 54.840 0.003 0.000 0.816 9 L CB 1.747 43.809 42.059 0.005 0.000 1.236 9 L HN 0.501 nan 8.230 nan 0.000 0.419 10 E N 4.666 124.867 120.200 0.001 0.000 2.223 10 E HA 0.383 4.727 4.350 -0.010 0.000 0.282 10 E C -0.560 176.043 176.600 0.006 0.000 1.046 10 E CA -0.154 56.246 56.400 -0.000 0.000 0.857 10 E CB 1.494 31.190 29.700 -0.007 0.000 1.055 10 E HN 0.413 nan 8.360 nan 0.000 0.409 11 L N 1.413 122.643 121.223 0.012 0.000 2.344 11 L HA 0.479 4.813 4.340 -0.010 0.000 0.272 11 L C 0.351 177.240 176.870 0.031 0.000 1.035 11 L CA -0.616 54.237 54.840 0.021 0.000 0.807 11 L CB 1.314 43.388 42.059 0.025 0.000 1.237 11 L HN 0.291 nan 8.230 nan 0.000 0.442 12 S N -0.302 115.420 115.700 0.037 0.000 2.549 12 S HA 0.711 5.174 4.470 -0.010 0.000 0.280 12 S C 0.455 175.089 174.600 0.056 0.000 1.109 12 S CA 0.137 58.369 58.200 0.054 0.000 0.905 12 S CB 1.886 65.112 63.200 0.044 0.000 1.081 12 S HN 1.029 nan 8.310 nan 0.000 0.477 13 G N 0.616 109.460 108.800 0.072 0.000 2.195 13 G HA2 -0.178 3.775 3.960 -0.010 0.000 0.224 13 G HA3 -0.178 3.775 3.960 -0.010 0.000 0.224 13 G C 0.277 175.205 174.900 0.048 0.000 0.990 13 G CA -0.013 45.123 45.100 0.060 0.000 0.639 13 G HN 0.553 nan 8.290 nan 0.000 0.514 14 L N 1.701 122.952 121.223 0.047 0.000 2.607 14 L HA 0.521 4.855 4.340 -0.010 0.000 0.228 14 L C 1.252 178.133 176.870 0.018 0.000 1.123 14 L CA 1.342 56.200 54.840 0.031 0.000 0.890 14 L CB 0.631 42.707 42.059 0.030 0.000 1.103 14 L HN 0.692 nan 8.230 nan 0.000 0.468 15 S N -2.791 112.923 115.700 0.023 0.000 2.565 15 S HA 0.415 4.878 4.470 -0.010 0.000 0.269 15 S C -1.118 173.457 174.600 -0.042 0.000 1.153 15 S CA -1.041 57.133 58.200 -0.043 0.000 0.835 15 S CB 1.520 64.670 63.200 -0.083 0.000 1.122 15 S HN -0.080 nan 8.310 nan 0.000 0.462 16 C N 2.504 121.716 119.300 -0.146 0.000 2.301 16 C HA 0.604 5.057 4.460 -0.010 0.000 0.313 16 C C 0.932 175.771 174.990 -0.251 0.000 1.121 16 C CA -0.348 58.584 59.018 -0.143 0.000 1.507 16 C CB -1.802 25.824 27.740 -0.190 0.000 1.975 16 C HN 1.065 nan 8.230 nan 0.000 0.425 17 H N 1.779 120.813 119.070 -0.059 0.000 2.495 17 H HA -0.059 4.499 4.556 0.004 0.000 0.287 17 H C 2.263 177.570 175.328 -0.034 0.000 1.033 17 H CA 2.046 58.065 56.048 -0.049 0.000 1.307 17 H CB -0.032 29.727 29.762 -0.005 0.000 1.401 17 H HN 0.881 nan 8.280 nan 0.000 0.555 18 H N -1.327 117.792 119.070 0.081 0.000 2.462 18 H HA -0.036 4.511 4.556 -0.015 0.000 0.292 18 H C 1.423 176.758 175.328 0.012 0.000 1.049 18 H CA 1.249 57.326 56.048 0.048 0.000 1.334 18 H CB -0.645 29.149 29.762 0.053 0.000 1.404 18 H HN 0.332 nan 8.280 nan 0.000 0.544 19 C N 1.149 120.133 119.300 -0.527 0.000 2.448 19 C HA -0.003 4.451 4.460 -0.010 0.000 0.280 19 C C 3.006 177.769 174.990 -0.377 0.000 1.398 19 C CA 0.382 59.138 59.018 -0.436 0.000 1.774 19 C CB -0.713 26.739 27.740 -0.480 0.000 1.888 19 C HN 0.433 nan 8.230 nan 0.000 0.519 20 V N 1.516 121.270 119.914 -0.267 0.000 2.358 20 V HA -0.198 3.916 4.120 -0.010 0.000 0.246 20 V C 2.735 178.757 176.094 -0.120 0.000 1.047 20 V CA 2.246 64.422 62.300 -0.207 0.000 1.035 20 V CB -1.140 30.606 31.823 -0.128 0.000 0.658 20 V HN 0.579 nan 8.190 nan 0.000 0.452 21 A N -0.112 122.679 122.820 -0.047 0.000 1.972 21 A HA -0.238 4.076 4.320 -0.010 0.000 0.219 21 A C 2.392 179.975 177.584 -0.002 0.000 1.169 21 A CA 1.933 53.968 52.037 -0.004 0.000 0.635 21 A CB -0.544 18.481 19.000 0.042 0.000 0.810 21 A HN 0.498 nan 8.150 nan 0.000 0.446 22 R N -0.428 120.073 120.500 0.002 0.000 2.081 22 R HA -0.083 4.251 4.340 -0.010 0.000 0.235 22 R C 1.846 178.155 176.300 0.015 0.000 1.131 22 R CA 1.723 57.852 56.100 0.049 0.000 0.960 22 R CB -0.356 30.025 30.300 0.134 0.000 0.856 22 R HN 0.285 nan 8.270 nan 0.000 0.436 23 V N 1.505 121.362 119.914 -0.096 0.000 2.427 23 V HA -0.227 3.886 4.120 -0.010 0.000 0.248 23 V C 2.420 178.483 176.094 -0.052 0.000 1.051 23 V CA 1.976 64.221 62.300 -0.092 0.000 1.048 23 V CB -0.498 31.195 31.823 -0.217 0.000 0.666 23 V HN 0.404 nan 8.190 nan 0.000 0.456 24 K N 0.437 120.802 120.400 -0.058 0.000 2.002 24 K HA -0.231 4.082 4.320 -0.010 0.000 0.209 24 K C 2.250 178.835 176.600 -0.026 0.000 1.048 24 K CA 1.763 58.022 56.287 -0.046 0.000 0.930 24 K CB -0.153 32.324 32.500 -0.038 0.000 0.714 24 K HN 0.391 nan 8.250 nan 0.000 0.438 25 K N 0.142 120.540 120.400 -0.005 0.000 2.032 25 K HA -0.154 4.160 4.320 -0.010 0.000 0.209 25 K C 2.243 178.853 176.600 0.017 0.000 1.048 25 K CA 1.385 57.678 56.287 0.009 0.000 0.927 25 K CB -0.271 32.244 32.500 0.025 0.000 0.712 25 K HN 0.242 nan 8.250 nan 0.000 0.441 26 A N 1.640 124.478 122.820 0.031 0.000 1.917 26 A HA -0.178 4.136 4.320 -0.010 0.000 0.219 26 A C 2.182 179.788 177.584 0.037 0.000 1.182 26 A CA 1.460 53.526 52.037 0.047 0.000 0.633 26 A CB -0.741 18.303 19.000 0.074 0.000 0.819 26 A HN 0.179 nan 8.150 nan 0.000 0.448 27 L N -0.869 120.354 121.223 0.001 0.000 2.056 27 L HA -0.201 4.132 4.340 -0.010 0.000 0.207 27 L C 2.646 179.478 176.870 -0.064 0.000 1.078 27 L CA 1.661 56.471 54.840 -0.049 0.000 0.749 27 L CB -0.610 41.376 42.059 -0.122 0.000 0.901 27 L HN 0.493 nan 8.230 nan 0.000 0.433 28 E N 0.094 120.267 120.200 -0.045 0.000 2.077 28 E HA -0.237 4.106 4.350 -0.010 0.000 0.193 28 E C 2.013 178.617 176.600 0.007 0.000 0.989 28 E CA 1.211 57.592 56.400 -0.031 0.000 0.800 28 E CB -0.105 29.581 29.700 -0.022 0.000 0.746 28 E HN 0.524 nan 8.360 nan 0.000 0.452 29 E N 0.519 120.732 120.200 0.022 0.000 2.204 29 E HA -0.134 4.209 4.350 -0.010 0.000 0.195 29 E C 1.753 178.391 176.600 0.062 0.000 0.990 29 E CA 0.768 57.191 56.400 0.038 0.000 0.821 29 E CB -0.041 29.683 29.700 0.039 0.000 0.750 29 E HN 0.203 nan 8.360 nan 0.000 0.477 30 A N 0.112 122.985 122.820 0.088 0.000 2.238 30 A HA 0.245 4.559 4.320 -0.010 0.000 0.208 30 A C 1.679 179.398 177.584 0.226 0.000 1.177 30 A CA 0.819 52.955 52.037 0.165 0.000 0.804 30 A CB -0.179 18.977 19.000 0.260 0.000 0.823 30 A HN 0.334 nan 8.150 nan 0.000 0.482 31 G N -2.456 106.423 108.800 0.132 0.000 2.159 31 G HA2 0.140 4.094 3.960 -0.010 0.000 0.227 31 G HA3 0.140 4.094 3.960 -0.010 0.000 0.227 31 G C 0.339 175.288 174.900 0.082 0.000 0.986 31 G CA 0.182 45.361 45.100 0.131 0.000 0.651 31 G HN 1.522 nan 8.290 nan 0.000 0.523 32 A N -0.388 122.381 122.820 -0.086 0.000 2.293 32 A HA 0.822 5.136 4.320 -0.010 0.000 0.302 32 A C 0.209 177.695 177.584 -0.164 0.000 1.119 32 A CA 0.125 51.983 52.037 -0.297 0.000 0.823 32 A CB 1.084 19.585 19.000 -0.831 0.000 1.097 32 A HN 0.853 nan 8.150 nan 0.000 0.491 33 K N 1.791 122.109 120.400 -0.138 0.000 2.334 33 K HA 0.461 4.774 4.320 -0.010 0.000 0.265 33 K C -1.219 175.321 176.600 -0.100 0.000 1.039 33 K CA -0.220 56.016 56.287 -0.085 0.000 0.920 33 K CB 0.486 32.957 32.500 -0.048 0.000 1.160 33 K HN 0.321 nan 8.250 nan 0.000 0.451 34 V N 5.495 125.355 119.914 -0.090 0.000 2.470 34 V HA 0.086 4.200 4.120 -0.010 0.000 0.276 34 V C 0.843 176.904 176.094 -0.056 0.000 1.040 34 V CA -0.083 62.167 62.300 -0.083 0.000 1.008 34 V CB 1.006 32.785 31.823 -0.074 0.000 0.990 34 V HN 0.806 nan 8.190 nan 0.000 0.477 35 E N 3.248 123.417 120.200 -0.052 0.000 2.307 35 E HA 0.161 4.504 4.350 -0.010 0.000 0.195 35 E C 0.545 177.126 176.600 -0.030 0.000 0.975 35 E CA 0.341 56.720 56.400 -0.035 0.000 0.878 35 E CB 0.650 30.332 29.700 -0.030 0.000 0.845 35 E HN 0.705 nan 8.360 nan 0.000 0.488 36 K N -0.336 120.043 120.400 -0.036 0.000 2.598 36 K HA 0.386 4.700 4.320 -0.010 0.000 0.271 36 K C -2.115 174.461 176.600 -0.040 0.000 0.947 36 K CA -0.493 55.775 56.287 -0.031 0.000 0.854 36 K CB 2.248 34.734 32.500 -0.023 0.000 1.401 36 K HN -0.106 nan 8.250 nan 0.000 0.415 37 V N 3.465 123.356 119.914 -0.039 0.000 2.775 37 V HA 0.439 4.552 4.120 -0.010 0.000 0.295 37 V C -2.018 174.044 176.094 -0.053 0.000 1.226 37 V CA -0.216 62.052 62.300 -0.054 0.000 0.934 37 V CB 1.740 33.522 31.823 -0.068 0.000 1.056 37 V HN 1.042 nan 8.190 nan 0.000 0.436 38 D N 4.849 125.211 120.400 -0.063 0.000 2.846 38 D HA 0.425 5.059 4.640 -0.010 0.000 0.273 38 D C 1.016 177.246 176.300 -0.117 0.000 1.145 38 D CA -0.364 53.595 54.000 -0.068 0.000 1.091 38 D CB 0.778 41.556 40.800 -0.038 0.000 1.364 38 D HN 0.343 nan 8.370 nan 0.000 0.613 39 L N -0.771 120.371 121.223 -0.135 0.000 2.141 39 L HA -0.006 4.328 4.340 -0.010 0.000 0.209 39 L C 1.292 178.094 176.870 -0.112 0.000 1.094 39 L CA 1.065 55.806 54.840 -0.165 0.000 0.763 39 L CB -0.539 41.417 42.059 -0.172 0.000 0.908 39 L HN 0.366 nan 8.230 nan 0.000 0.437 40 N N -0.283 118.371 118.700 -0.076 0.000 2.220 40 N HA 0.064 4.798 4.740 -0.010 0.000 0.195 40 N C -0.056 175.429 175.510 -0.041 0.000 1.123 40 N CA 0.235 53.254 53.050 -0.051 0.000 0.874 40 N CB 0.860 39.327 38.487 -0.034 0.000 0.995 40 N HN 0.564 nan 8.380 nan 0.000 0.498 41 E N -0.701 119.470 120.200 -0.048 0.000 2.416 41 E HA 0.715 5.059 4.350 -0.010 0.000 0.280 41 E C -1.819 174.753 176.600 -0.046 0.000 1.055 41 E CA -1.233 55.145 56.400 -0.037 0.000 0.825 41 E CB 1.617 31.304 29.700 -0.022 0.000 1.312 41 E HN -0.077 nan 8.360 nan 0.000 0.452 42 A N 1.153 123.949 122.820 -0.039 0.000 2.381 42 A HA 0.601 4.915 4.320 -0.010 0.000 0.299 42 A C -1.244 176.316 177.584 -0.040 0.000 1.049 42 A CA -0.728 51.280 52.037 -0.049 0.000 0.715 42 A CB 1.648 20.614 19.000 -0.058 0.000 1.222 42 A HN 0.323 nan 8.150 nan 0.000 0.428 43 V N 3.589 123.477 119.914 -0.043 0.000 2.384 43 V HA 0.617 4.731 4.120 -0.010 0.000 0.287 43 V C 0.093 176.152 176.094 -0.057 0.000 1.020 43 V CA -0.359 61.919 62.300 -0.036 0.000 0.850 43 V CB 1.154 32.962 31.823 -0.025 0.000 0.987 43 V HN 1.136 nan 8.190 nan 0.000 0.436 44 V N 2.222 122.095 119.914 -0.069 0.000 3.074 44 V HA 1.021 5.134 4.120 -0.010 0.000 0.314 44 V C -0.066 175.986 176.094 -0.070 0.000 1.117 44 V CA -1.015 61.220 62.300 -0.107 0.000 1.014 44 V CB 2.140 33.824 31.823 -0.231 0.000 1.057 44 V HN 0.981 nan 8.190 nan 0.000 0.438 45 A N 1.485 124.262 122.820 -0.071 0.000 2.256 45 A HA 0.981 5.295 4.320 -0.010 0.000 0.317 45 A C 0.299 177.869 177.584 -0.023 0.000 1.318 45 A CA 0.334 52.354 52.037 -0.028 0.000 0.894 45 A CB 0.137 19.124 19.000 -0.021 0.000 1.165 45 A HN 2.078 nan 8.150 nan 0.000 0.525 46 G N 1.242 110.067 108.800 0.040 0.000 2.731 46 G HA2 0.453 4.407 3.960 -0.010 0.000 0.309 46 G HA3 0.453 4.407 3.960 -0.010 0.000 0.309 46 G C -1.419 173.589 174.900 0.180 0.000 1.273 46 G CA -0.782 44.400 45.100 0.137 0.000 0.798 46 G HN 0.544 nan 8.290 nan 0.000 0.509 47 N N 0.776 119.624 118.700 0.248 0.000 2.426 47 N HA 0.180 4.913 4.740 -0.010 0.000 0.275 47 N C 0.796 176.355 175.510 0.082 0.000 1.019 47 N CA -0.463 52.658 53.050 0.119 0.000 0.941 47 N CB 2.595 41.123 38.487 0.067 0.000 1.123 47 N HN 0.668 nan 8.380 nan 0.000 0.486 48 K N 1.855 122.289 120.400 0.058 0.000 2.160 48 K HA -0.183 4.131 4.320 -0.010 0.000 0.206 48 K C 1.430 178.020 176.600 -0.016 0.000 1.047 48 K CA 1.326 57.636 56.287 0.037 0.000 0.930 48 K CB 0.290 32.810 32.500 0.034 0.000 0.720 48 K HN 0.549 nan 8.250 nan 0.000 0.450 49 E N 0.050 120.228 120.200 -0.036 0.000 2.427 49 E HA -0.157 4.187 4.350 -0.010 0.000 0.196 49 E C 0.259 176.770 176.600 -0.148 0.000 1.028 49 E CA 0.929 57.289 56.400 -0.067 0.000 0.864 49 E CB 0.096 29.769 29.700 -0.045 0.000 0.813 49 E HN 0.286 nan 8.360 nan 0.000 0.514 50 D N 0.874 121.119 120.400 -0.259 0.000 2.340 50 D HA 0.079 4.712 4.640 -0.010 0.000 0.217 50 D C 1.660 177.445 176.300 -0.858 0.000 1.081 50 D CA -0.065 53.595 54.000 -0.567 0.000 0.842 50 D CB 0.671 41.025 40.800 -0.744 0.000 0.934 50 D HN -0.000 nan 8.370 nan 0.000 0.511 51 V N 1.086 120.765 119.914 -0.392 0.000 2.231 51 V HA -0.258 3.856 4.120 -0.010 0.000 0.248 51 V C 2.287 178.303 176.094 -0.130 0.000 1.054 51 V CA 1.962 64.165 62.300 -0.161 0.000 1.015 51 V CB -0.242 31.572 31.823 -0.015 0.000 0.638 51 V HN 0.279 nan 8.190 nan 0.000 0.444 52 D N -0.232 120.097 120.400 -0.118 0.000 2.149 52 D HA -0.245 4.389 4.640 -0.010 0.000 0.198 52 D C 2.251 178.505 176.300 -0.076 0.000 0.990 52 D CA 1.745 55.705 54.000 -0.066 0.000 0.839 52 D CB 0.011 40.778 40.800 -0.056 0.000 0.948 52 D HN 0.505 nan 8.370 nan 0.000 0.460 53 K N -0.721 119.575 120.400 -0.173 0.000 2.057 53 K HA -0.199 4.115 4.320 -0.010 0.000 0.207 53 K C 2.172 178.762 176.600 -0.016 0.000 1.049 53 K CA 1.141 57.343 56.287 -0.140 0.000 0.931 53 K CB -0.194 32.158 32.500 -0.246 0.000 0.714 53 K HN 0.116 nan 8.250 nan 0.000 0.440 54 Y N 1.057 121.365 120.300 0.014 0.000 2.242 54 Y HA -0.105 4.439 4.550 -0.009 0.000 0.291 54 Y C 2.107 178.018 175.900 0.019 0.000 1.137 54 Y CA 0.602 58.711 58.100 0.015 0.000 1.181 54 Y CB -0.516 37.951 38.460 0.012 0.000 0.989 54 Y HN 0.031 nan 8.280 nan 0.000 0.527 55 I N -0.197 120.468 120.570 0.159 0.000 2.226 55 I HA -0.289 3.875 4.170 -0.010 0.000 0.245 55 I C 2.236 178.400 176.117 0.078 0.000 1.100 55 I CA 1.262 62.623 61.300 0.100 0.000 1.374 55 I CB -0.276 37.761 38.000 0.062 0.000 1.057 55 I HN 0.070 nan 8.210 nan 0.000 0.413 56 K N 0.974 121.410 120.400 0.059 0.000 2.097 56 K HA -0.085 4.229 4.320 -0.010 0.000 0.206 56 K C 2.184 178.820 176.600 0.060 0.000 1.049 56 K CA 1.510 57.824 56.287 0.045 0.000 0.933 56 K CB -0.579 31.936 32.500 0.025 0.000 0.717 56 K HN 0.324 nan 8.250 nan 0.000 0.442 57 A N 0.990 123.861 122.820 0.085 0.000 1.933 57 A HA -0.107 4.207 4.320 -0.010 0.000 0.218 57 A C 2.498 180.140 177.584 0.097 0.000 1.175 57 A CA 1.483 53.575 52.037 0.091 0.000 0.628 57 A CB -0.560 18.510 19.000 0.118 0.000 0.814 57 A HN 0.060 nan 8.150 nan 0.000 0.444 58 V N 0.136 120.116 119.914 0.109 0.000 2.358 58 V HA -0.252 3.862 4.120 -0.010 0.000 0.246 58 V C 2.382 178.564 176.094 0.147 0.000 1.047 58 V CA 2.231 64.614 62.300 0.138 0.000 1.035 58 V CB -0.856 31.038 31.823 0.117 0.000 0.658 58 V HN 0.645 nan 8.190 nan 0.000 0.452 59 E N 0.602 120.856 120.200 0.089 0.000 2.077 59 E HA -0.176 4.168 4.350 -0.010 0.000 0.193 59 E C 2.311 178.919 176.600 0.012 0.000 0.989 59 E CA 1.292 57.719 56.400 0.045 0.000 0.800 59 E CB -0.373 29.345 29.700 0.031 0.000 0.746 59 E HN 0.583 nan 8.360 nan 0.000 0.452 60 A N 1.396 124.233 122.820 0.028 0.000 2.019 60 A HA -0.070 4.244 4.320 -0.010 0.000 0.219 60 A C 2.313 179.900 177.584 0.006 0.000 1.164 60 A CA 1.486 53.531 52.037 0.013 0.000 0.644 60 A CB -0.447 18.569 19.000 0.027 0.000 0.805 60 A HN 0.277 nan 8.150 nan 0.000 0.449 61 A N -1.985 120.862 122.820 0.046 0.000 2.167 61 A HA 0.390 4.703 4.320 -0.010 0.000 0.214 61 A C 1.730 179.240 177.584 -0.123 0.000 1.151 61 A CA 1.396 53.478 52.037 0.074 0.000 0.735 61 A CB -0.645 18.492 19.000 0.230 0.000 0.802 61 A HN 1.828 nan 8.150 nan 0.000 0.467 62 G N -3.166 105.474 108.800 -0.267 0.000 2.159 62 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.170 62 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.170 62 G C -0.114 174.228 174.900 -0.931 0.000 1.007 62 G CA 0.101 44.839 45.100 -0.604 0.000 0.672 62 G HN 0.477 nan 8.290 nan 0.000 0.507 63 Y N -0.454 119.841 120.300 -0.009 0.000 2.857 63 Y HA 0.769 5.313 4.550 -0.011 0.000 0.318 63 Y C 0.524 176.419 175.900 -0.008 0.000 1.313 63 Y CA -1.107 56.984 58.100 -0.015 0.000 1.117 63 Y CB 0.816 39.261 38.460 -0.025 0.000 1.344 63 Y HN 0.121 nan 8.280 nan 0.000 0.525 64 Q N 0.499 120.404 119.800 0.174 0.000 2.365 64 Q HA 0.835 5.169 4.340 -0.010 0.000 0.269 64 Q C -1.448 174.599 176.000 0.079 0.000 1.061 64 Q CA -1.216 54.641 55.803 0.090 0.000 0.816 64 Q CB 2.724 31.496 28.738 0.057 0.000 1.325 64 Q HN 0.687 nan 8.270 nan 0.000 0.446 65 A N 2.134 124.990 122.820 0.060 0.000 2.515 65 A HA 0.759 5.073 4.320 -0.010 0.000 0.298 65 A C -1.547 176.061 177.584 0.040 0.000 1.059 65 A CA -0.658 51.408 52.037 0.049 0.000 0.698 65 A CB 1.874 20.911 19.000 0.061 0.000 1.289 65 A HN 0.588 nan 8.150 nan 0.000 0.404 66 K N 2.014 122.434 120.400 0.034 0.000 2.513 66 K HA 0.524 4.838 4.320 -0.010 0.000 0.251 66 K C -1.568 175.052 176.600 0.032 0.000 0.939 66 K CA -0.750 55.554 56.287 0.029 0.000 0.793 66 K CB 1.724 34.236 32.500 0.021 0.000 1.241 66 K HN 0.712 nan 8.250 nan 0.000 0.431 67 L N 3.755 124.999 121.223 0.035 0.000 2.453 67 L HA 0.252 4.585 4.340 -0.010 0.000 0.272 67 L C -0.231 176.659 176.870 0.032 0.000 1.182 67 L CA 0.586 55.450 54.840 0.040 0.000 0.858 67 L CB 0.496 42.580 42.059 0.041 0.000 1.120 67 L HN 0.664 nan 8.230 nan 0.000 0.474 68 R N 4.022 124.543 120.500 0.034 0.000 2.246 68 R HA 0.628 4.962 4.340 -0.010 0.000 0.332 68 R C -1.117 175.207 176.300 0.040 0.000 0.974 68 R CA 0.220 56.339 56.100 0.031 0.000 0.837 68 R CB 0.568 30.884 30.300 0.026 0.000 1.145 68 R HN 0.964 nan 8.270 nan 0.000 0.467 69 S N 1.609 117.335 115.700 0.044 0.000 2.611 69 S HA 0.316 4.779 4.470 -0.010 0.000 0.268 69 S C -0.515 174.130 174.600 0.074 0.000 1.156 69 S CA -0.768 57.469 58.200 0.062 0.000 0.817 69 S CB 1.067 64.307 63.200 0.066 0.000 1.122 69 S HN 0.619 nan 8.310 nan 0.000 0.466 70 S N 0.776 116.550 115.700 0.122 0.000 2.626 70 S HA 0.622 5.086 4.470 -0.010 0.000 0.257 70 S C 1.498 176.158 174.600 0.099 0.000 1.288 70 S CA -0.256 58.046 58.200 0.170 0.000 0.980 70 S CB 0.116 63.538 63.200 0.370 0.000 0.975 70 S HN 1.883 nan 8.310 nan 0.000 0.577 71 A N -0.424 122.381 122.820 -0.025 0.000 2.119 71 A HA 0.136 4.450 4.320 -0.010 0.000 0.217 71 A C 0.788 178.229 177.584 -0.238 0.000 1.153 71 A CA 0.023 51.923 52.037 -0.228 0.000 0.692 71 A CB -0.513 18.204 19.000 -0.471 0.000 0.799 71 A HN 0.745 nan 8.150 nan 0.000 0.458 72 W N 1.391 122.693 121.300 0.003 0.000 2.218 72 W HA 0.367 5.021 4.660 -0.011 0.000 0.326 72 W C 0.688 177.209 176.519 0.003 0.000 1.276 72 W CA -0.057 57.290 57.345 0.003 0.000 1.210 72 W CB 0.805 30.267 29.460 0.003 0.000 1.143 72 W HN 0.360 nan 8.180 nan 0.000 0.563 73 S N 0.000 115.821 115.700 0.201 0.000 2.498 73 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 73 S CA 0.000 58.272 58.200 0.120 0.000 1.107 73 S CB 0.000 63.243 63.200 0.071 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517