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 1m1k_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.719 176.600 0.198 0.000 1.382 7 E CA 0.000 56.543 56.400 0.238 0.000 0.976 7 E CB 0.000 29.798 29.700 0.163 0.000 0.812 8 R N 0.645 121.286 120.500 0.235 0.000 2.780 8 R HA 0.520 4.860 4.340 0.000 0.000 0.280 8 R C -1.980 174.426 176.300 0.176 0.000 1.016 8 R CA -0.865 55.335 56.100 0.166 0.000 0.854 8 R CB 0.783 31.149 30.300 0.110 0.000 1.293 8 R HN 0.184 nan 8.270 nan 0.000 0.483 9 V N 1.655 121.637 119.914 0.113 0.000 2.398 9 V HA 0.575 4.695 4.120 0.000 0.000 0.286 9 V C -0.547 175.600 176.094 0.087 0.000 1.026 9 V CA -0.526 61.828 62.300 0.092 0.000 0.868 9 V CB 1.599 33.453 31.823 0.053 0.000 0.982 9 V HN 0.509 nan 8.190 nan 0.000 0.443 10 V N 3.320 123.291 119.914 0.095 0.000 2.823 10 V HA 0.492 4.612 4.120 0.000 0.000 0.312 10 V C -0.014 176.082 176.094 0.004 0.000 1.072 10 V CA -0.579 61.764 62.300 0.071 0.000 0.937 10 V CB 2.643 34.568 31.823 0.170 0.000 1.013 10 V HN 0.844 nan 8.190 nan 0.000 0.430 11 T N 5.714 120.248 114.554 -0.033 0.000 2.781 11 T HA 0.499 4.849 4.350 0.000 0.000 0.305 11 T C -0.208 174.390 174.700 -0.170 0.000 1.001 11 T CA -0.188 61.868 62.100 -0.073 0.000 0.950 11 T CB 0.044 68.885 68.868 -0.044 0.000 0.955 11 T HN 0.327 nan 8.240 nan 0.000 0.471 12 I N 6.536 126.961 120.570 -0.242 0.000 2.325 12 I HA 0.319 4.489 4.170 0.000 0.000 0.291 12 I C -2.131 173.857 176.117 -0.215 0.000 1.019 12 I CA -3.504 57.543 61.300 -0.422 0.000 1.302 12 I CB 0.512 38.264 38.000 -0.413 0.000 1.401 12 I HN 0.275 nan 8.210 nan 0.000 0.485 13 P HA 0.318 nan 4.420 nan 0.000 0.284 13 P C -0.222 177.048 177.300 -0.051 0.000 1.253 13 P CA -0.363 62.698 63.100 -0.065 0.000 0.800 13 P CB 1.799 33.490 31.700 -0.014 0.000 0.961 14 L N 2.941 124.140 121.223 -0.040 0.000 3.202 14 L HA 0.289 4.629 4.340 0.000 0.000 0.278 14 L C 2.192 179.046 176.870 -0.026 0.000 1.268 14 L CA -0.294 54.525 54.840 -0.035 0.000 1.034 14 L CB -0.177 41.853 42.059 -0.048 0.000 1.407 14 L HN 0.342 nan 8.230 nan 0.000 0.581 15 R N -1.222 119.269 120.500 -0.015 0.000 2.152 15 R HA -0.112 4.228 4.340 0.000 0.000 0.232 15 R C 0.567 176.861 176.300 -0.009 0.000 1.117 15 R CA 1.366 57.459 56.100 -0.011 0.000 0.981 15 R CB -0.249 30.049 30.300 -0.003 0.000 0.870 15 R HN 0.152 nan 8.270 nan 0.000 0.451 16 D N 1.006 121.404 120.400 -0.003 0.000 2.363 16 D HA 0.060 4.700 4.640 0.000 0.000 0.226 16 D C 1.331 177.624 176.300 -0.013 0.000 1.020 16 D CA 0.909 54.908 54.000 -0.001 0.000 0.892 16 D CB 0.499 41.306 40.800 0.012 0.000 0.900 16 D HN 0.471 nan 8.370 nan 0.000 0.531 17 A N 0.293 123.098 122.820 -0.025 0.000 2.169 17 A HA -0.037 4.283 4.320 0.000 0.000 0.212 17 A C 1.988 179.546 177.584 -0.044 0.000 1.153 17 A CA 0.256 52.268 52.037 -0.042 0.000 0.756 17 A CB -0.118 18.845 19.000 -0.062 0.000 0.813 17 A HN 0.074 nan 8.150 nan 0.000 0.471 18 R N -0.425 120.056 120.500 -0.031 0.000 2.276 18 R HA 0.078 4.418 4.340 0.000 0.000 0.203 18 R C 1.994 178.283 176.300 -0.019 0.000 1.017 18 R CA 0.778 56.863 56.100 -0.026 0.000 1.010 18 R CB -0.208 30.080 30.300 -0.020 0.000 0.900 18 R HN 0.455 nan 8.270 nan 0.000 0.469 19 A N 1.037 123.848 122.820 -0.016 0.000 2.119 19 A HA -0.067 4.253 4.320 0.000 0.000 0.216 19 A C 0.805 178.381 177.584 -0.013 0.000 1.152 19 A CA 0.318 52.349 52.037 -0.010 0.000 0.708 19 A CB 0.024 19.019 19.000 -0.007 0.000 0.805 19 A HN 0.164 nan 8.150 nan 0.000 0.460 20 E N 1.048 121.233 120.200 -0.025 0.000 2.277 20 E HA 0.373 4.723 4.350 0.000 0.000 0.274 20 E C -2.573 174.009 176.600 -0.031 0.000 1.022 20 E CA -2.689 53.690 56.400 -0.034 0.000 0.853 20 E CB 0.768 30.432 29.700 -0.059 0.000 1.086 20 E HN 0.098 nan 8.360 nan 0.000 0.397 21 P HA -0.048 nan 4.420 nan 0.000 0.262 21 P C -0.135 177.169 177.300 0.008 0.000 1.182 21 P CA 0.042 63.164 63.100 0.038 0.000 0.761 21 P CB 0.611 32.384 31.700 0.122 0.000 0.795 22 N N 2.239 120.973 118.700 0.057 0.000 2.132 22 N HA -0.207 4.533 4.740 0.000 0.000 0.191 22 N C 1.536 177.065 175.510 0.033 0.000 1.015 22 N CA 1.471 54.538 53.050 0.030 0.000 0.864 22 N CB -0.812 37.698 38.487 0.038 0.000 1.006 22 N HN 0.674 nan 8.380 nan 0.000 0.430 23 H N -0.270 118.771 119.070 -0.047 0.000 2.553 23 H HA 0.186 4.742 4.556 0.000 0.000 0.269 23 H C -0.031 175.256 175.328 -0.069 0.000 1.011 23 H CA 0.489 56.508 56.048 -0.049 0.000 1.150 23 H CB -0.098 29.650 29.762 -0.023 0.000 1.339 23 H HN 0.165 nan 8.280 nan 0.000 0.604 24 K N 0.656 120.817 120.400 -0.398 0.000 2.734 24 K HA 0.261 4.581 4.320 0.000 0.000 0.200 24 K C 1.295 177.725 176.600 -0.283 0.000 1.120 24 K CA -0.306 55.745 56.287 -0.394 0.000 1.067 24 K CB 1.022 33.236 32.500 -0.476 0.000 0.771 24 K HN 0.025 nan 8.250 nan 0.000 0.481 25 R N 1.038 121.383 120.500 -0.258 0.000 2.070 25 R HA -0.112 4.228 4.340 0.000 0.000 0.232 25 R C 2.270 178.384 176.300 -0.309 0.000 1.138 25 R CA 1.729 57.691 56.100 -0.230 0.000 0.936 25 R CB -0.459 29.725 30.300 -0.194 0.000 0.839 25 R HN 0.251 nan 8.270 nan 0.000 0.429 26 A N 2.111 124.617 122.820 -0.525 0.000 1.906 26 A HA -0.344 3.976 4.320 0.000 0.000 0.222 26 A C 1.643 178.960 177.584 -0.445 0.000 1.282 26 A CA 2.560 54.093 52.037 -0.840 0.000 0.675 26 A CB -1.031 16.758 19.000 -2.019 0.000 0.838 26 A HN 0.351 nan 8.150 nan 0.000 0.469 27 D N -0.786 119.446 120.400 -0.280 0.000 2.108 27 D HA -0.181 4.459 4.640 0.000 0.000 0.190 27 D C 1.904 178.186 176.300 -0.029 0.000 0.995 27 D CA 1.878 55.878 54.000 -0.000 0.000 0.834 27 D CB -0.332 40.476 40.800 0.012 0.000 0.967 27 D HN 0.438 nan 8.370 nan 0.000 0.446 28 K N 0.652 121.005 120.400 -0.079 0.000 2.113 28 K HA -0.085 4.235 4.320 0.000 0.000 0.208 28 K C 1.819 178.393 176.600 -0.044 0.000 1.047 28 K CA 1.456 57.711 56.287 -0.053 0.000 0.928 28 K CB -0.646 31.814 32.500 -0.067 0.000 0.716 28 K HN 0.129 nan 8.250 nan 0.000 0.446 29 A N 0.183 122.956 122.820 -0.079 0.000 1.865 29 A HA -0.206 4.114 4.320 0.000 0.000 0.217 29 A C 2.179 179.755 177.584 -0.015 0.000 1.191 29 A CA 2.127 54.128 52.037 -0.061 0.000 0.623 29 A CB -0.653 18.284 19.000 -0.107 0.000 0.826 29 A HN 0.381 nan 8.150 nan 0.000 0.444 30 M N -0.175 119.432 119.600 0.012 0.000 2.195 30 M HA -0.118 4.362 4.480 0.000 0.000 0.260 30 M C 1.782 178.112 176.300 0.051 0.000 1.066 30 M CA 1.453 56.794 55.300 0.068 0.000 1.089 30 M CB -0.649 32.044 32.600 0.154 0.000 1.377 30 M HN 0.473 nan 8.290 nan 0.000 0.411 31 I N -1.584 119.008 120.570 0.037 0.000 2.406 31 I HA -0.258 3.912 4.170 0.000 0.000 0.249 31 I C 2.007 178.147 176.117 0.038 0.000 1.122 31 I CA 0.685 62.005 61.300 0.034 0.000 1.431 31 I CB -0.363 37.651 38.000 0.024 0.000 1.087 31 I HN 0.234 nan 8.210 nan 0.000 0.424 32 L N 0.544 121.786 121.223 0.032 0.000 2.046 32 L HA -0.224 4.116 4.340 0.000 0.000 0.208 32 L C 2.546 179.464 176.870 0.081 0.000 1.077 32 L CA 1.559 56.429 54.840 0.050 0.000 0.747 32 L CB -0.411 41.664 42.059 0.027 0.000 0.896 32 L HN 0.219 nan 8.230 nan 0.000 0.432 33 I N -0.459 120.141 120.570 0.051 0.000 2.163 33 I HA -0.346 3.824 4.170 0.000 0.000 0.243 33 I C 2.878 179.049 176.117 0.091 0.000 1.085 33 I CA 1.356 62.688 61.300 0.054 0.000 1.347 33 I CB -0.356 37.658 38.000 0.023 0.000 1.044 33 I HN 0.265 nan 8.210 nan 0.000 0.408 34 R N 1.361 121.899 120.500 0.063 0.000 2.070 34 R HA -0.207 4.133 4.340 0.000 0.000 0.233 34 R C 2.092 178.436 176.300 0.073 0.000 1.137 34 R CA 1.920 58.049 56.100 0.049 0.000 0.945 34 R CB -0.238 30.080 30.300 0.029 0.000 0.845 34 R HN 0.407 nan 8.270 nan 0.000 0.430 35 E N -0.673 119.575 120.200 0.079 0.000 2.209 35 E HA -0.244 4.106 4.350 0.000 0.000 0.196 35 E C 1.945 178.612 176.600 0.112 0.000 0.993 35 E CA 0.912 57.355 56.400 0.073 0.000 0.819 35 E CB -0.268 29.467 29.700 0.059 0.000 0.745 35 E HN 0.526 nan 8.360 nan 0.000 0.477 36 H N 1.216 120.342 119.070 0.093 0.000 2.307 36 H HA -0.026 4.530 4.556 0.000 0.000 0.303 36 H C 2.207 177.701 175.328 0.276 0.000 1.073 36 H CA 1.147 57.313 56.048 0.198 0.000 1.338 36 H CB 0.036 29.907 29.762 0.180 0.000 1.389 36 H HN 0.119 nan 8.280 nan 0.000 0.503 37 L N 0.360 121.781 121.223 0.331 0.000 2.046 37 L HA -0.162 4.178 4.340 0.000 0.000 0.208 37 L C 3.141 180.143 176.870 0.221 0.000 1.077 37 L CA 1.065 56.065 54.840 0.266 0.000 0.747 37 L CB -0.660 41.395 42.059 -0.007 0.000 0.896 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 A N 0.310 123.191 122.820 0.102 0.000 1.908 38 A HA -0.283 4.037 4.320 0.000 0.000 0.218 38 A C 2.440 180.051 177.584 0.044 0.000 1.181 38 A CA 2.295 54.367 52.037 0.058 0.000 0.627 38 A CB -0.491 18.522 19.000 0.021 0.000 0.818 38 A HN 0.412 nan 8.150 nan 0.000 0.445 39 K N -1.526 118.860 120.400 -0.022 0.000 2.031 39 K HA -0.156 4.164 4.320 0.000 0.000 0.205 39 K C 1.820 178.300 176.600 -0.200 0.000 1.049 39 K CA 1.281 57.470 56.287 -0.164 0.000 0.939 39 K CB -0.354 31.946 32.500 -0.333 0.000 0.717 39 K HN 0.611 nan 8.250 nan 0.000 0.438 40 H N -1.200 117.851 119.070 -0.033 0.000 2.546 40 H HA -0.037 4.519 4.556 0.000 0.000 0.277 40 H C 0.493 175.735 175.328 -0.143 0.000 1.004 40 H CA 0.863 56.859 56.048 -0.088 0.000 1.231 40 H CB 0.221 29.907 29.762 -0.126 0.000 1.382 40 H HN 0.199 nan 8.280 nan 0.000 0.580 41 F N 0.156 120.131 119.950 0.041 0.000 2.698 41 F HA 0.179 4.706 4.527 0.000 0.000 0.304 41 F C 0.721 176.515 175.800 -0.010 0.000 1.108 41 F CA -0.331 57.683 58.000 0.023 0.000 1.263 41 F CB 0.404 39.416 39.000 0.021 0.000 1.013 41 F HN -0.274 nan 8.300 nan 0.000 0.532 42 S N 1.027 116.780 115.700 0.090 0.000 3.292 42 S HA -0.108 4.362 4.470 0.000 0.000 0.360 42 S C -0.196 174.432 174.600 0.047 0.000 0.930 42 S CA 0.219 58.439 58.200 0.034 0.000 1.317 42 S CB -1.292 61.911 63.200 0.006 0.000 0.920 42 S HN 0.133 nan 8.310 nan 0.000 0.540 43 V N 0.820 120.761 119.914 0.045 0.000 3.188 43 V HA 0.417 4.537 4.120 0.000 0.000 0.305 43 V C -0.323 175.772 176.094 0.002 0.000 1.232 43 V CA -1.201 61.111 62.300 0.020 0.000 1.043 43 V CB 2.326 34.158 31.823 0.016 0.000 1.068 43 V HN 0.371 nan 8.190 nan 0.000 0.439 44 D N 1.016 121.410 120.400 -0.010 0.000 2.304 44 D HA 0.265 4.905 4.640 0.000 0.000 0.250 44 D C 1.177 177.468 176.300 -0.015 0.000 1.107 44 D CA -0.084 53.909 54.000 -0.012 0.000 0.885 44 D CB 1.144 41.935 40.800 -0.014 0.000 1.192 44 D HN 0.616 nan 8.370 nan 0.000 0.436 45 E N 1.323 121.518 120.200 -0.010 0.000 2.333 45 E HA -0.199 4.151 4.350 0.000 0.000 0.200 45 E C 0.505 177.096 176.600 -0.015 0.000 1.010 45 E CA 0.752 57.148 56.400 -0.008 0.000 0.841 45 E CB 0.124 29.824 29.700 -0.001 0.000 0.757 45 E HN 0.493 nan 8.360 nan 0.000 0.508 46 D N 0.751 121.140 120.400 -0.017 0.000 2.224 46 D HA -0.055 4.585 4.640 0.000 0.000 0.205 46 D C 1.717 177.999 176.300 -0.030 0.000 0.965 46 D CA 0.967 54.956 54.000 -0.019 0.000 0.852 46 D CB 0.124 40.915 40.800 -0.016 0.000 0.947 46 D HN 0.207 nan 8.370 nan 0.000 0.494 47 A N 0.680 123.476 122.820 -0.040 0.000 2.178 47 A HA 0.126 4.446 4.320 0.000 0.000 0.211 47 A C 1.071 178.603 177.584 -0.087 0.000 1.157 47 A CA -0.026 51.974 52.037 -0.063 0.000 0.780 47 A CB 0.282 19.241 19.000 -0.068 0.000 0.828 47 A HN -0.003 nan 8.150 nan 0.000 0.476 48 V N 1.339 121.210 119.914 -0.073 0.000 2.455 48 V HA 0.295 4.415 4.120 0.000 0.000 0.273 48 V C 0.396 176.446 176.094 -0.075 0.000 1.045 48 V CA -0.299 61.945 62.300 -0.092 0.000 0.976 48 V CB 0.675 32.455 31.823 -0.071 0.000 0.993 48 V HN 0.589 nan 8.190 nan 0.000 0.475 49 R N 5.856 126.302 120.500 -0.090 0.000 2.343 49 R HA 0.636 4.976 4.340 0.000 0.000 0.320 49 R C -1.438 174.828 176.300 -0.056 0.000 0.956 49 R CA -0.573 55.490 56.100 -0.061 0.000 0.836 49 R CB 0.966 31.233 30.300 -0.056 0.000 1.151 49 R HN 0.700 nan 8.270 nan 0.000 0.450 50 L N 3.868 125.070 121.223 -0.034 0.000 2.265 50 L HA 0.326 4.666 4.340 0.000 0.000 0.289 50 L C -0.130 176.731 176.870 -0.015 0.000 1.033 50 L CA -1.034 53.791 54.840 -0.025 0.000 0.814 50 L CB 1.464 43.519 42.059 -0.007 0.000 1.203 50 L HN 0.744 nan 8.230 nan 0.000 0.423 51 D N 4.814 125.205 120.400 -0.014 0.000 2.423 51 D HA 0.062 4.702 4.640 0.000 0.000 0.238 51 D C -1.593 174.705 176.300 -0.004 0.000 1.142 51 D CA -1.048 52.948 54.000 -0.008 0.000 0.884 51 D CB 1.296 42.094 40.800 -0.004 0.000 1.199 51 D HN 0.229 nan 8.370 nan 0.000 0.438 52 P HA -0.212 nan 4.420 nan 0.000 0.218 52 P C 1.168 178.467 177.300 -0.001 0.000 1.146 52 P CA 1.555 64.646 63.100 -0.015 0.000 0.820 52 P CB -0.014 31.672 31.700 -0.024 0.000 0.778 53 S N -0.784 114.918 115.700 0.004 0.000 2.353 53 S HA -0.208 4.262 4.470 0.000 0.000 0.222 53 S C 1.946 176.562 174.600 0.026 0.000 1.035 53 S CA 1.332 59.540 58.200 0.012 0.000 1.025 53 S CB -1.690 61.516 63.200 0.010 0.000 0.902 53 S HN 0.082 nan 8.310 nan 0.000 0.440 54 I N 2.648 123.233 120.570 0.024 0.000 2.208 54 I HA -0.226 3.944 4.170 0.000 0.000 0.245 54 I C 2.843 179.005 176.117 0.076 0.000 1.097 54 I CA 1.802 63.125 61.300 0.037 0.000 1.363 54 I CB -0.696 37.319 38.000 0.025 0.000 1.051 54 I HN 0.401 nan 8.210 nan 0.000 0.413 55 N N 1.114 119.859 118.700 0.075 0.000 2.084 55 N HA -0.223 4.517 4.740 0.000 0.000 0.190 55 N C 1.739 177.360 175.510 0.185 0.000 1.030 55 N CA 1.700 54.829 53.050 0.131 0.000 0.849 55 N CB -0.052 38.444 38.487 0.015 0.000 1.012 55 N HN 0.314 nan 8.380 nan 0.000 0.423 56 E N -0.513 119.740 120.200 0.087 0.000 2.150 56 E HA -0.086 4.264 4.350 0.000 0.000 0.193 56 E C 1.898 178.574 176.600 0.127 0.000 0.985 56 E CA 0.878 57.334 56.400 0.095 0.000 0.814 56 E CB -0.159 29.564 29.700 0.037 0.000 0.752 56 E HN 0.512 nan 8.360 nan 0.000 0.466 57 A N 1.523 124.402 122.820 0.098 0.000 1.877 57 A HA -0.101 4.219 4.320 0.000 0.000 0.216 57 A C 2.396 180.030 177.584 0.084 0.000 1.186 57 A CA 1.636 53.716 52.037 0.073 0.000 0.620 57 A CB -0.621 18.405 19.000 0.044 0.000 0.822 57 A HN 0.291 nan 8.150 nan 0.000 0.443 58 A N -2.195 120.693 122.820 0.114 0.000 2.015 58 A HA -0.070 4.250 4.320 0.000 0.000 0.219 58 A C 1.602 179.187 177.584 0.003 0.000 1.163 58 A CA 1.165 53.234 52.037 0.052 0.000 0.646 58 A CB -0.646 18.390 19.000 0.060 0.000 0.806 58 A HN 0.727 nan 8.150 nan 0.000 0.448 59 W N -1.007 120.287 121.300 -0.010 0.000 3.239 59 W HA 0.498 5.158 4.660 0.000 0.000 0.348 59 W C 2.083 178.599 176.519 -0.005 0.000 1.183 59 W CA -0.167 57.173 57.345 -0.008 0.000 1.819 59 W CB -0.097 29.358 29.460 -0.007 0.000 1.091 59 W HN 0.351 nan 8.180 nan 0.000 0.629 60 A N 1.026 123.944 122.820 0.163 0.000 1.927 60 A HA -0.207 4.113 4.320 0.000 0.000 0.220 60 A C 1.867 179.496 177.584 0.075 0.000 1.185 60 A CA 1.453 53.551 52.037 0.101 0.000 0.639 60 A CB -0.374 18.663 19.000 0.061 0.000 0.820 60 A HN 0.329 nan 8.150 nan 0.000 0.451 61 R N -0.990 119.537 120.500 0.046 0.000 2.609 61 R HA 0.409 4.749 4.340 0.000 0.000 0.326 61 R C 0.542 176.857 176.300 0.026 0.000 1.090 61 R CA 0.366 56.483 56.100 0.028 0.000 1.072 61 R CB -0.063 30.239 30.300 0.004 0.000 1.330 61 R HN 0.723 nan 8.270 nan 0.000 0.572 62 G N 0.822 109.660 108.800 0.064 0.000 2.655 62 G HA2 -0.255 3.705 3.960 0.000 0.000 0.680 62 G HA3 -0.255 3.705 3.960 0.000 0.000 0.680 62 G C -0.131 174.733 174.900 -0.061 0.000 1.302 62 G CA -0.439 44.699 45.100 0.064 0.000 0.872 62 G HN 0.290 nan 8.290 nan 0.000 0.540 63 R N -0.164 120.281 120.500 -0.091 0.000 2.148 63 R HA 0.229 4.569 4.340 0.000 0.000 0.223 63 R C 2.707 178.822 176.300 -0.307 0.000 1.088 63 R CA 2.282 58.160 56.100 -0.371 0.000 0.985 63 R CB -0.321 29.872 30.300 -0.179 0.000 0.880 63 R HN 0.962 nan 8.270 nan 0.000 0.451 64 A N -0.141 122.591 122.820 -0.146 0.000 2.169 64 A HA 0.129 4.449 4.320 0.000 0.000 0.210 64 A C 0.033 177.559 177.584 -0.098 0.000 1.168 64 A CA -0.012 51.964 52.037 -0.103 0.000 0.813 64 A CB 0.346 19.331 19.000 -0.025 0.000 0.861 64 A HN 0.196 nan 8.150 nan 0.000 0.481 65 N N 1.318 119.959 118.700 -0.098 0.000 3.044 65 N HA 0.175 4.915 4.740 0.000 0.000 0.254 65 N C -1.041 174.413 175.510 -0.093 0.000 1.253 65 N CA 0.151 53.156 53.050 -0.074 0.000 0.944 65 N CB 0.924 39.387 38.487 -0.040 0.000 1.217 65 N HN 0.023 nan 8.380 nan 0.000 0.498 66 T N 2.647 117.131 114.554 -0.117 0.000 2.882 66 T HA 0.331 4.681 4.350 0.000 0.000 0.287 66 T C -1.939 172.717 174.700 -0.074 0.000 0.992 66 T CA -0.995 61.033 62.100 -0.119 0.000 1.076 66 T CB 1.303 70.076 68.868 -0.159 0.000 0.961 66 T HN 0.279 nan 8.240 nan 0.000 0.490 67 P HA 0.124 nan 4.420 nan 0.000 0.269 67 P C 0.686 177.960 177.300 -0.042 0.000 1.215 67 P CA -0.303 62.773 63.100 -0.040 0.000 0.780 67 P CB 0.774 32.457 31.700 -0.029 0.000 0.898 68 S N 1.231 116.910 115.700 -0.034 0.000 2.453 68 S HA -0.026 4.444 4.470 0.000 0.000 0.231 68 S C 0.659 175.237 174.600 -0.037 0.000 1.005 68 S CA 0.669 58.849 58.200 -0.033 0.000 0.949 68 S CB -0.300 62.884 63.200 -0.025 0.000 0.774 68 S HN 0.509 nan 8.310 nan 0.000 0.510 69 K N -0.344 120.033 120.400 -0.038 0.000 2.430 69 K HA 0.745 5.065 4.320 0.000 0.000 0.268 69 K C -1.618 174.954 176.600 -0.047 0.000 1.043 69 K CA -0.865 55.393 56.287 -0.048 0.000 0.899 69 K CB 2.143 34.619 32.500 -0.041 0.000 1.472 69 K HN 0.151 nan 8.250 nan 0.000 0.451 70 I N 0.843 121.378 120.570 -0.058 0.000 2.702 70 I HA 0.223 4.393 4.170 0.000 0.000 0.287 70 I C -1.519 174.569 176.117 -0.048 0.000 1.342 70 I CA -0.458 60.816 61.300 -0.044 0.000 1.063 70 I CB 1.487 39.463 38.000 -0.039 0.000 1.331 70 I HN 0.488 nan 8.210 nan 0.000 0.427 71 R N 5.213 125.696 120.500 -0.028 0.000 2.389 71 R HA 0.635 4.975 4.340 0.000 0.000 0.295 71 R C -1.133 175.160 176.300 -0.010 0.000 1.075 71 R CA -0.291 55.798 56.100 -0.019 0.000 1.005 71 R CB 1.726 32.022 30.300 -0.007 0.000 0.987 71 R HN 0.381 nan 8.270 nan 0.000 0.452 72 V N 3.787 123.700 119.914 -0.002 0.000 2.760 72 V HA 0.342 4.462 4.120 0.000 0.000 0.309 72 V C -0.911 175.202 176.094 0.031 0.000 1.077 72 V CA -0.848 61.456 62.300 0.006 0.000 0.910 72 V CB 2.078 33.896 31.823 -0.008 0.000 1.008 72 V HN 0.689 nan 8.190 nan 0.000 0.424 73 R N 4.276 124.790 120.500 0.024 0.000 2.255 73 R HA 0.815 5.155 4.340 0.000 0.000 0.326 73 R C -0.558 175.748 176.300 0.009 0.000 0.986 73 R CA 0.001 56.127 56.100 0.042 0.000 0.847 73 R CB 1.360 31.684 30.300 0.039 0.000 1.111 73 R HN 0.856 nan 8.270 nan 0.000 0.452 74 A N 2.924 125.755 122.820 0.017 0.000 2.401 74 A HA 0.840 5.160 4.320 0.000 0.000 0.310 74 A C -1.398 176.174 177.584 -0.019 0.000 1.075 74 A CA -0.638 51.312 52.037 -0.144 0.000 0.746 74 A CB 1.927 20.584 19.000 -0.572 0.000 1.277 74 A HN 0.800 nan 8.150 nan 0.000 0.425 75 A N 1.077 123.872 122.820 -0.042 0.000 2.401 75 A HA 0.842 5.162 4.320 0.000 0.000 0.310 75 A C -0.287 177.325 177.584 0.047 0.000 1.075 75 A CA -0.670 51.450 52.037 0.138 0.000 0.746 75 A CB 1.196 20.349 19.000 0.255 0.000 1.277 75 A HN 1.023 nan 8.150 nan 0.000 0.425 76 R N 1.060 121.678 120.500 0.196 0.000 2.599 76 R HA 0.794 5.134 4.340 0.000 0.000 0.295 76 R C -1.043 175.349 176.300 0.153 0.000 0.963 76 R CA -0.352 55.784 56.100 0.059 0.000 0.883 76 R CB 0.905 31.356 30.300 0.253 0.000 1.171 76 R HN 1.215 nan 8.270 nan 0.000 0.450 77 F N -0.129 119.852 119.950 0.053 0.000 3.870 77 F HA 0.412 4.939 4.527 0.000 0.000 0.319 77 F C -0.933 174.882 175.800 0.026 0.000 0.975 77 F CA -0.592 57.431 58.000 0.038 0.000 0.799 77 F CB 0.048 39.067 39.000 0.031 0.000 1.712 77 F HN 0.811 nan 8.300 nan 0.000 0.460 78 E N -0.168 120.340 120.200 0.513 0.000 8.959 78 E HA -0.203 4.147 4.350 0.000 0.000 0.409 78 E C 0.087 176.768 176.600 0.134 0.000 1.446 78 E CA 1.141 57.728 56.400 0.312 0.000 2.542 78 E CB -0.459 29.403 29.700 0.270 0.000 1.118 78 E HN 0.896 nan 8.360 nan 0.000 0.379 79 E N 0.531 120.787 120.200 0.094 0.000 2.481 79 E HA 0.052 4.402 4.350 0.000 0.000 0.195 79 E C 1.316 177.936 176.600 0.033 0.000 1.047 79 E CA 1.477 57.910 56.400 0.056 0.000 0.867 79 E CB 0.178 29.906 29.700 0.047 0.000 0.858 79 E HN 0.449 nan 8.360 nan 0.000 0.513 80 E N 0.306 120.519 120.200 0.022 0.000 2.541 80 E HA 0.228 4.578 4.350 0.000 0.000 0.219 80 E C -0.234 176.361 176.600 -0.008 0.000 0.922 80 E CA 0.267 56.670 56.400 0.005 0.000 1.095 80 E CB 0.588 30.287 29.700 -0.002 0.000 1.112 80 E HN 0.258 nan 8.360 nan 0.000 0.516 81 G N 2.224 111.014 108.800 -0.016 0.000 3.172 81 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 81 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 81 G C -0.594 174.249 174.900 -0.095 0.000 1.009 81 G CA 0.108 45.185 45.100 -0.039 0.000 0.787 81 G HN 0.257 nan 8.290 nan 0.000 0.559 82 E N 0.258 120.349 120.200 -0.180 0.000 2.427 82 E HA 0.784 5.134 4.350 0.000 0.000 0.279 82 E C -0.508 175.880 176.600 -0.354 0.000 1.120 82 E CA -0.857 55.395 56.400 -0.246 0.000 0.869 82 E CB 1.018 30.551 29.700 -0.279 0.000 1.393 82 E HN 2.155 nan 8.360 nan 0.000 0.443 83 A N 1.220 123.847 122.820 -0.321 0.000 2.422 83 A HA 0.726 5.046 4.320 0.000 0.000 0.302 83 A C -1.165 176.240 177.584 -0.298 0.000 1.041 83 A CA -0.742 51.080 52.037 -0.359 0.000 0.708 83 A CB 1.072 19.826 19.000 -0.409 0.000 1.257 83 A HN 0.523 nan 8.150 nan 0.000 0.414 84 I N 2.707 123.130 120.570 -0.245 0.000 2.406 84 I HA 0.517 4.687 4.170 0.000 0.000 0.290 84 I C -0.751 175.301 176.117 -0.108 0.000 0.999 84 I CA -0.779 60.447 61.300 -0.123 0.000 1.124 84 I CB 1.873 39.865 38.000 -0.013 0.000 1.289 84 I HN 0.404 nan 8.210 nan 0.000 0.441 85 V N 5.287 125.142 119.914 -0.097 0.000 3.074 85 V HA 0.650 4.771 4.120 0.000 0.000 0.314 85 V C -0.505 175.567 176.094 -0.036 0.000 1.117 85 V CA -0.604 61.647 62.300 -0.083 0.000 1.014 85 V CB 2.268 34.021 31.823 -0.117 0.000 1.057 85 V HN 0.927 nan 8.190 nan 0.000 0.438 86 E N 1.073 121.260 120.200 -0.021 0.000 2.447 86 E HA 0.778 5.128 4.350 0.000 0.000 0.279 86 E C -0.574 176.026 176.600 0.001 0.000 1.053 86 E CA -0.841 55.556 56.400 -0.005 0.000 0.840 86 E CB 1.729 31.431 29.700 0.003 0.000 1.409 86 E HN 0.905 nan 8.360 nan 0.000 0.461 87 A N 0.605 123.428 122.820 0.006 0.000 2.337 87 A HA 0.353 4.673 4.320 0.000 0.000 0.264 87 A C -0.115 177.475 177.584 0.010 0.000 1.156 87 A CA 0.242 52.284 52.037 0.008 0.000 0.805 87 A CB 0.023 19.030 19.000 0.011 0.000 1.104 87 A HN 0.632 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.012 0.000 0.976 88 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440