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 3g6e_1_X 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 56.537 56.400 0.229 0.000 0.976 7 E CB 0.000 29.791 29.700 0.152 0.000 0.812 8 R N 0.819 121.472 120.500 0.256 0.000 2.712 8 R HA 0.603 4.943 4.340 0.000 0.000 0.272 8 R C -1.807 174.614 176.300 0.201 0.000 1.032 8 R CA -0.893 55.318 56.100 0.186 0.000 0.874 8 R CB 1.119 31.495 30.300 0.126 0.000 1.256 8 R HN 0.126 nan 8.270 nan 0.000 0.468 9 V N 1.998 121.988 119.914 0.127 0.000 2.370 9 V HA 0.465 4.585 4.120 0.000 0.000 0.279 9 V C -0.337 175.816 176.094 0.098 0.000 1.029 9 V CA -0.554 61.807 62.300 0.103 0.000 0.870 9 V CB 1.371 33.231 31.823 0.061 0.000 0.984 9 V HN 0.518 nan 8.190 nan 0.000 0.451 10 V N 3.431 123.413 119.914 0.113 0.000 2.769 10 V HA 0.518 4.638 4.120 0.000 0.000 0.312 10 V C 0.145 176.258 176.094 0.032 0.000 1.061 10 V CA -0.565 61.789 62.300 0.090 0.000 0.931 10 V CB 2.421 34.349 31.823 0.177 0.000 1.010 10 V HN 0.845 nan 8.190 nan 0.000 0.433 11 T N 5.469 120.019 114.554 -0.006 0.000 2.770 11 T HA 0.505 4.855 4.350 0.000 0.000 0.297 11 T C -0.200 174.412 174.700 -0.147 0.000 0.997 11 T CA -0.200 61.869 62.100 -0.051 0.000 0.949 11 T CB 0.198 69.047 68.868 -0.033 0.000 0.941 11 T HN 0.335 nan 8.240 nan 0.000 0.457 12 I N 6.482 126.921 120.570 -0.217 0.000 2.312 12 I HA 0.280 4.450 4.170 0.000 0.000 0.291 12 I C -2.119 173.834 176.117 -0.274 0.000 1.031 12 I CA -3.327 57.710 61.300 -0.438 0.000 1.293 12 I CB 0.479 38.268 38.000 -0.353 0.000 1.403 12 I HN 0.277 nan 8.210 nan 0.000 0.484 13 P HA 0.271 nan 4.420 nan 0.000 0.287 13 P C -0.212 177.026 177.300 -0.103 0.000 1.281 13 P CA -0.297 62.729 63.100 -0.123 0.000 0.781 13 P CB 1.405 33.064 31.700 -0.067 0.000 0.903 14 L N 4.051 125.228 121.223 -0.076 0.000 3.094 14 L HA 0.301 4.641 4.340 0.000 0.000 0.254 14 L C 1.993 178.834 176.870 -0.047 0.000 1.298 14 L CA -0.260 54.542 54.840 -0.062 0.000 1.050 14 L CB -0.315 41.704 42.059 -0.067 0.000 1.420 14 L HN 0.337 nan 8.230 nan 0.000 0.548 15 R N -2.211 118.267 120.500 -0.036 0.000 2.240 15 R HA 0.019 4.359 4.340 0.000 0.000 0.203 15 R C 0.451 176.738 176.300 -0.022 0.000 1.011 15 R CA 0.480 56.564 56.100 -0.027 0.000 1.007 15 R CB -0.102 30.187 30.300 -0.019 0.000 0.911 15 R HN 0.103 nan 8.270 nan 0.000 0.468 16 D N 1.377 121.767 120.400 -0.017 0.000 2.349 16 D HA 0.079 4.719 4.640 0.000 0.000 0.224 16 D C 1.262 177.548 176.300 -0.022 0.000 1.029 16 D CA 0.706 54.699 54.000 -0.011 0.000 0.879 16 D CB 0.599 41.401 40.800 0.004 0.000 0.906 16 D HN 0.434 nan 8.370 nan 0.000 0.528 17 A N 0.163 122.961 122.820 -0.036 0.000 2.208 17 A HA -0.018 4.302 4.320 0.000 0.000 0.209 17 A C 1.977 179.528 177.584 -0.055 0.000 1.161 17 A CA 0.213 52.218 52.037 -0.053 0.000 0.782 17 A CB -0.088 18.868 19.000 -0.073 0.000 0.816 17 A HN 0.067 nan 8.150 nan 0.000 0.477 18 R N -0.468 120.007 120.500 -0.041 0.000 2.236 18 R HA 0.061 4.401 4.340 0.000 0.000 0.208 18 R C 2.147 178.431 176.300 -0.028 0.000 1.036 18 R CA 0.831 56.910 56.100 -0.035 0.000 1.001 18 R CB -0.219 30.066 30.300 -0.026 0.000 0.896 18 R HN 0.469 nan 8.270 nan 0.000 0.464 19 A N 1.143 123.948 122.820 -0.025 0.000 2.014 19 A HA -0.099 4.221 4.320 0.000 0.000 0.218 19 A C 0.952 178.522 177.584 -0.023 0.000 1.163 19 A CA 0.517 52.543 52.037 -0.018 0.000 0.652 19 A CB -0.014 18.978 19.000 -0.013 0.000 0.808 19 A HN 0.165 nan 8.150 nan 0.000 0.449 20 E N 0.891 121.068 120.200 -0.038 0.000 2.313 20 E HA 0.352 4.702 4.350 0.000 0.000 0.272 20 E C -2.517 174.045 176.600 -0.063 0.000 1.038 20 E CA -2.712 53.656 56.400 -0.053 0.000 0.863 20 E CB 0.607 30.263 29.700 -0.073 0.000 1.060 20 E HN 0.131 nan 8.360 nan 0.000 0.402 21 P HA -0.089 nan 4.420 nan 0.000 0.264 21 P C 0.106 177.358 177.300 -0.081 0.000 1.183 21 P CA 0.145 63.226 63.100 -0.033 0.000 0.763 21 P CB 0.602 32.318 31.700 0.026 0.000 0.807 22 N N 2.287 120.992 118.700 0.009 0.000 2.049 22 N HA -0.231 4.509 4.740 0.000 0.000 0.198 22 N C 1.645 177.141 175.510 -0.024 0.000 1.030 22 N CA 1.692 54.742 53.050 -0.001 0.000 0.870 22 N CB -0.804 37.704 38.487 0.035 0.000 1.045 22 N HN 0.689 nan 8.380 nan 0.000 0.434 23 H N 0.018 119.057 119.070 -0.051 0.000 2.561 23 H HA 0.095 4.651 4.556 0.000 0.000 0.278 23 H C 0.485 175.766 175.328 -0.078 0.000 1.014 23 H CA 0.808 56.824 56.048 -0.055 0.000 1.211 23 H CB -0.051 29.695 29.762 -0.028 0.000 1.365 23 H HN 0.189 nan 8.280 nan 0.000 0.594 24 K N 0.321 120.422 120.400 -0.499 0.000 2.469 24 K HA 0.229 4.549 4.320 0.000 0.000 0.204 24 K C 1.744 178.164 176.600 -0.300 0.000 1.047 24 K CA -0.319 55.722 56.287 -0.410 0.000 1.072 24 K CB 0.822 33.044 32.500 -0.463 0.000 0.863 24 K HN 0.037 nan 8.250 nan 0.000 0.530 25 R N 0.754 121.092 120.500 -0.269 0.000 2.117 25 R HA -0.147 4.193 4.340 0.000 0.000 0.243 25 R C 2.133 178.255 176.300 -0.296 0.000 1.143 25 R CA 1.746 57.707 56.100 -0.232 0.000 0.968 25 R CB -0.225 29.966 30.300 -0.182 0.000 0.863 25 R HN 0.196 nan 8.270 nan 0.000 0.444 26 A N 1.037 123.563 122.820 -0.490 0.000 1.930 26 A HA -0.182 4.138 4.320 0.000 0.000 0.217 26 A C 1.401 178.711 177.584 -0.457 0.000 1.175 26 A CA 1.871 53.475 52.037 -0.722 0.000 0.627 26 A CB -0.317 17.711 19.000 -1.621 0.000 0.815 26 A HN 0.224 nan 8.150 nan 0.000 0.443 27 D N -0.583 119.635 120.400 -0.305 0.000 2.117 27 D HA -0.110 4.530 4.640 0.000 0.000 0.198 27 D C 1.928 178.210 176.300 -0.031 0.000 0.982 27 D CA 1.548 55.529 54.000 -0.032 0.000 0.828 27 D CB -0.102 40.696 40.800 -0.003 0.000 0.967 27 D HN 0.337 nan 8.370 nan 0.000 0.464 28 K N 0.619 120.969 120.400 -0.084 0.000 2.217 28 K HA 0.127 4.447 4.320 0.000 0.000 0.202 28 K C 1.716 178.289 176.600 -0.046 0.000 1.051 28 K CA 0.872 57.126 56.287 -0.055 0.000 0.952 28 K CB -0.315 32.144 32.500 -0.069 0.000 0.736 28 K HN 0.062 nan 8.250 nan 0.000 0.453 29 A N 0.159 122.933 122.820 -0.076 0.000 1.902 29 A HA -0.139 4.181 4.320 0.000 0.000 0.217 29 A C 2.101 179.675 177.584 -0.016 0.000 1.181 29 A CA 1.768 53.768 52.037 -0.062 0.000 0.623 29 A CB -0.479 18.459 19.000 -0.103 0.000 0.818 29 A HN 0.349 nan 8.150 nan 0.000 0.443 30 M N -0.428 119.180 119.600 0.013 0.000 2.374 30 M HA 0.066 4.546 4.480 0.000 0.000 0.264 30 M C 1.649 177.977 176.300 0.047 0.000 1.067 30 M CA 1.151 56.488 55.300 0.062 0.000 1.103 30 M CB -0.524 32.159 32.600 0.139 0.000 1.402 30 M HN 0.445 nan 8.290 nan 0.000 0.444 31 I N -1.581 119.009 120.570 0.033 0.000 2.480 31 I HA -0.217 3.953 4.170 0.000 0.000 0.251 31 I C 1.850 177.989 176.117 0.036 0.000 1.124 31 I CA 0.666 61.985 61.300 0.032 0.000 1.444 31 I CB -0.245 37.768 38.000 0.022 0.000 1.098 31 I HN 0.186 nan 8.210 nan 0.000 0.428 32 L N 0.420 121.660 121.223 0.027 0.000 2.141 32 L HA -0.190 4.150 4.340 0.000 0.000 0.209 32 L C 2.464 179.372 176.870 0.064 0.000 1.094 32 L CA 1.386 56.250 54.840 0.040 0.000 0.763 32 L CB -0.335 41.731 42.059 0.012 0.000 0.908 32 L HN 0.218 nan 8.230 nan 0.000 0.437 33 I N -0.518 120.075 120.570 0.039 0.000 2.202 33 I HA -0.295 3.875 4.170 0.000 0.000 0.242 33 I C 2.835 179.001 176.117 0.082 0.000 1.091 33 I CA 1.192 62.518 61.300 0.043 0.000 1.368 33 I CB -0.265 37.745 38.000 0.017 0.000 1.058 33 I HN 0.207 nan 8.210 nan 0.000 0.410 34 R N 1.009 121.546 120.500 0.061 0.000 2.092 34 R HA -0.171 4.169 4.340 0.000 0.000 0.231 34 R C 2.047 178.394 176.300 0.078 0.000 1.119 34 R CA 1.484 57.616 56.100 0.053 0.000 0.970 34 R CB -0.032 30.288 30.300 0.034 0.000 0.864 34 R HN 0.406 nan 8.270 nan 0.000 0.440 35 E N -1.000 119.257 120.200 0.096 0.000 2.107 35 E HA -0.197 4.153 4.350 0.000 0.000 0.191 35 E C 1.898 178.594 176.600 0.161 0.000 0.982 35 E CA 0.778 57.240 56.400 0.103 0.000 0.809 35 E CB -0.152 29.601 29.700 0.089 0.000 0.756 35 E HN 0.463 nan 8.360 nan 0.000 0.459 36 H N 0.819 119.955 119.070 0.111 0.000 2.326 36 H HA -0.030 4.526 4.556 0.000 0.000 0.301 36 H C 2.123 177.618 175.328 0.279 0.000 1.081 36 H CA 1.111 57.277 56.048 0.197 0.000 1.334 36 H CB 0.131 29.959 29.762 0.110 0.000 1.385 36 H HN 0.114 nan 8.280 nan 0.000 0.504 37 L N 0.181 121.586 121.223 0.305 0.000 2.275 37 L HA -0.072 4.268 4.340 0.000 0.000 0.215 37 L C 2.856 179.871 176.870 0.242 0.000 1.119 37 L CA 0.760 55.766 54.840 0.276 0.000 0.790 37 L CB -0.253 41.835 42.059 0.049 0.000 0.919 37 L HN 0.247 nan 8.230 nan 0.000 0.443 38 A N -0.237 122.674 122.820 0.151 0.000 1.935 38 A HA -0.139 4.181 4.320 0.000 0.000 0.214 38 A C 2.399 180.035 177.584 0.086 0.000 1.178 38 A CA 1.144 53.240 52.037 0.098 0.000 0.640 38 A CB -0.179 18.854 19.000 0.055 0.000 0.825 38 A HN 0.273 nan 8.150 nan 0.000 0.447 39 K N -0.874 119.565 120.400 0.064 0.000 1.991 39 K HA -0.138 4.182 4.320 0.000 0.000 0.207 39 K C 1.898 178.425 176.600 -0.121 0.000 1.045 39 K CA 1.248 57.498 56.287 -0.061 0.000 0.937 39 K CB -0.395 32.019 32.500 -0.142 0.000 0.720 39 K HN 0.620 nan 8.250 nan 0.000 0.438 40 H N -1.195 117.833 119.070 -0.071 0.000 2.457 40 H HA -0.089 4.467 4.556 0.000 0.000 0.294 40 H C 1.301 176.505 175.328 -0.207 0.000 1.064 40 H CA 1.203 57.163 56.048 -0.146 0.000 1.330 40 H CB 0.124 29.765 29.762 -0.202 0.000 1.395 40 H HN 0.212 nan 8.280 nan 0.000 0.541 41 F N 0.362 120.343 119.950 0.052 0.000 2.695 41 F HA 0.128 4.655 4.527 0.000 0.000 0.303 41 F C 0.901 176.697 175.800 -0.007 0.000 1.091 41 F CA -0.037 57.977 58.000 0.024 0.000 1.300 41 F CB 0.415 39.429 39.000 0.024 0.000 1.071 41 F HN -0.204 nan 8.300 nan 0.000 0.578 42 S N 0.298 116.054 115.700 0.094 0.000 3.706 42 S HA -0.112 4.358 4.470 0.000 0.000 0.363 42 S C -0.072 174.554 174.600 0.044 0.000 0.999 42 S CA 0.443 58.664 58.200 0.035 0.000 1.143 42 S CB -2.152 61.049 63.200 0.000 0.000 0.902 42 S HN 0.120 nan 8.310 nan 0.000 0.476 43 V N -1.050 118.898 119.914 0.057 0.000 3.164 43 V HA 0.633 4.753 4.120 0.000 0.000 0.313 43 V C 0.147 176.250 176.094 0.014 0.000 1.188 43 V CA -1.336 60.980 62.300 0.027 0.000 1.058 43 V CB 1.298 33.130 31.823 0.014 0.000 1.110 43 V HN 0.184 nan 8.190 nan 0.000 0.453 44 D N 0.219 120.618 120.400 -0.002 0.000 2.283 44 D HA 0.286 4.926 4.640 0.000 0.000 0.248 44 D C 0.960 177.257 176.300 -0.005 0.000 1.072 44 D CA -0.287 53.711 54.000 -0.003 0.000 0.929 44 D CB 1.677 42.472 40.800 -0.008 0.000 1.182 44 D HN 0.655 nan 8.370 nan 0.000 0.433 45 E N 0.419 120.620 120.200 0.002 0.000 2.204 45 E HA -0.173 4.177 4.350 0.000 0.000 0.195 45 E C 0.487 177.083 176.600 -0.006 0.000 0.990 45 E CA 1.011 57.413 56.400 0.004 0.000 0.821 45 E CB 0.102 29.809 29.700 0.011 0.000 0.750 45 E HN 0.422 nan 8.360 nan 0.000 0.477 46 D N 0.710 121.104 120.400 -0.010 0.000 2.224 46 D HA -0.068 4.572 4.640 0.000 0.000 0.205 46 D C 1.588 177.872 176.300 -0.027 0.000 0.965 46 D CA 1.059 55.050 54.000 -0.015 0.000 0.852 46 D CB 0.032 40.825 40.800 -0.012 0.000 0.947 46 D HN 0.176 nan 8.370 nan 0.000 0.494 47 A N 0.276 123.075 122.820 -0.036 0.000 2.218 47 A HA 0.163 4.483 4.320 0.000 0.000 0.209 47 A C 0.683 178.215 177.584 -0.086 0.000 1.168 47 A CA -0.054 51.947 52.037 -0.061 0.000 0.804 47 A CB 0.188 19.150 19.000 -0.064 0.000 0.834 47 A HN 0.064 nan 8.150 nan 0.000 0.482 48 V N 1.477 121.350 119.914 -0.067 0.000 2.408 48 V HA 0.243 4.363 4.120 0.000 0.000 0.267 48 V C 0.483 176.535 176.094 -0.069 0.000 1.047 48 V CA -0.424 61.826 62.300 -0.083 0.000 0.937 48 V CB 0.723 32.513 31.823 -0.056 0.000 0.999 48 V HN 0.459 nan 8.190 nan 0.000 0.472 49 R N 5.559 126.008 120.500 -0.086 0.000 2.229 49 R HA 0.523 4.863 4.340 0.000 0.000 0.332 49 R C -1.161 175.109 176.300 -0.051 0.000 0.989 49 R CA -0.606 55.459 56.100 -0.058 0.000 0.842 49 R CB 0.810 31.079 30.300 -0.052 0.000 1.119 49 R HN 0.678 nan 8.270 nan 0.000 0.456 50 L N 4.030 125.234 121.223 -0.031 0.000 2.264 50 L HA 0.254 4.594 4.340 0.000 0.000 0.289 50 L C 0.084 176.946 176.870 -0.013 0.000 1.044 50 L CA -0.742 54.086 54.840 -0.021 0.000 0.807 50 L CB 1.357 43.413 42.059 -0.004 0.000 1.192 50 L HN 0.593 nan 8.230 nan 0.000 0.425 51 D N 4.840 125.233 120.400 -0.012 0.000 2.382 51 D HA 0.105 4.745 4.640 0.000 0.000 0.245 51 D C -1.579 174.718 176.300 -0.004 0.000 1.120 51 D CA -1.218 52.778 54.000 -0.006 0.000 0.890 51 D CB 1.381 42.180 40.800 -0.002 0.000 1.201 51 D HN 0.243 nan 8.370 nan 0.000 0.433 52 P HA -0.212 nan 4.420 nan 0.000 0.220 52 P C 0.972 178.270 177.300 -0.003 0.000 1.142 52 P CA 1.226 64.317 63.100 -0.015 0.000 0.801 52 P CB 0.000 31.685 31.700 -0.026 0.000 0.764 53 S N -1.337 114.365 115.700 0.003 0.000 2.382 53 S HA -0.152 4.318 4.470 0.000 0.000 0.228 53 S C 1.875 176.489 174.600 0.024 0.000 1.027 53 S CA 1.088 59.295 58.200 0.011 0.000 0.991 53 S CB -1.458 61.747 63.200 0.009 0.000 0.823 53 S HN 0.135 nan 8.310 nan 0.000 0.469 54 I N 2.339 122.924 120.570 0.025 0.000 2.286 54 I HA -0.128 4.042 4.170 0.000 0.000 0.245 54 I C 2.784 178.947 176.117 0.077 0.000 1.104 54 I CA 1.367 62.690 61.300 0.038 0.000 1.397 54 I CB -0.607 37.409 38.000 0.027 0.000 1.072 54 I HN 0.325 nan 8.210 nan 0.000 0.417 55 N N 1.391 120.136 118.700 0.075 0.000 2.069 55 N HA -0.226 4.514 4.740 0.000 0.000 0.191 55 N C 1.729 177.342 175.510 0.173 0.000 1.031 55 N CA 1.734 54.858 53.050 0.124 0.000 0.852 55 N CB -0.056 38.434 38.487 0.005 0.000 1.018 55 N HN 0.310 nan 8.380 nan 0.000 0.423 56 E N -0.646 119.602 120.200 0.080 0.000 2.204 56 E HA -0.042 4.308 4.350 0.000 0.000 0.194 56 E C 1.796 178.466 176.600 0.116 0.000 0.989 56 E CA 0.822 57.273 56.400 0.085 0.000 0.824 56 E CB -0.105 29.613 29.700 0.031 0.000 0.756 56 E HN 0.502 nan 8.360 nan 0.000 0.477 57 A N 1.278 124.155 122.820 0.096 0.000 1.897 57 A HA 0.015 4.335 4.320 0.000 0.000 0.215 57 A C 2.330 179.962 177.584 0.081 0.000 1.181 57 A CA 1.395 53.475 52.037 0.071 0.000 0.620 57 A CB -0.394 18.633 19.000 0.045 0.000 0.821 57 A HN 0.276 nan 8.150 nan 0.000 0.443 58 A N -2.285 120.603 122.820 0.114 0.000 2.067 58 A HA 0.022 4.342 4.320 0.000 0.000 0.217 58 A C 1.594 179.193 177.584 0.025 0.000 1.156 58 A CA 0.848 52.919 52.037 0.056 0.000 0.683 58 A CB -0.598 18.430 19.000 0.046 0.000 0.808 58 A HN 0.697 nan 8.150 nan 0.000 0.455 59 W N -0.795 120.498 121.300 -0.011 0.000 3.278 59 W HA 0.444 5.104 4.660 0.000 0.000 0.308 59 W C 2.142 178.658 176.519 -0.005 0.000 1.253 59 W CA -0.002 57.338 57.345 -0.008 0.000 1.759 59 W CB 0.050 29.505 29.460 -0.007 0.000 1.093 59 W HN 0.357 nan 8.180 nan 0.000 0.648 60 A N 0.807 123.732 122.820 0.173 0.000 1.927 60 A HA -0.200 4.120 4.320 0.000 0.000 0.220 60 A C 1.878 179.507 177.584 0.075 0.000 1.185 60 A CA 1.432 53.532 52.037 0.105 0.000 0.639 60 A CB -0.363 18.676 19.000 0.065 0.000 0.820 60 A HN 0.313 nan 8.150 nan 0.000 0.451 61 R N -1.212 119.316 120.500 0.047 0.000 2.609 61 R HA 0.394 4.734 4.340 0.000 0.000 0.326 61 R C 0.659 176.972 176.300 0.021 0.000 1.090 61 R CA 0.382 56.497 56.100 0.026 0.000 1.072 61 R CB 0.039 30.340 30.300 0.002 0.000 1.330 61 R HN 0.717 nan 8.270 nan 0.000 0.572 62 G N 0.765 109.601 108.800 0.060 0.000 2.582 62 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 62 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 62 G C -0.146 174.710 174.900 -0.072 0.000 1.311 62 G CA -0.313 44.824 45.100 0.062 0.000 0.915 62 G HN 0.296 nan 8.290 nan 0.000 0.528 63 R N -0.188 120.237 120.500 -0.124 0.000 2.210 63 R HA 0.389 4.729 4.340 0.000 0.000 0.203 63 R C 2.699 178.817 176.300 -0.304 0.000 1.010 63 R CA 1.820 57.680 56.100 -0.400 0.000 1.008 63 R CB -0.292 29.864 30.300 -0.241 0.000 0.923 63 R HN 0.832 nan 8.270 nan 0.000 0.469 64 A N 0.306 123.035 122.820 -0.151 0.000 1.973 64 A HA 0.111 4.431 4.320 0.000 0.000 0.210 64 A C 0.367 177.889 177.584 -0.103 0.000 1.200 64 A CA 0.249 52.221 52.037 -0.107 0.000 0.707 64 A CB 0.217 19.196 19.000 -0.034 0.000 0.862 64 A HN 0.199 nan 8.150 nan 0.000 0.461 65 N N 1.801 120.448 118.700 -0.088 0.000 2.918 65 N HA 0.184 4.925 4.740 0.000 0.000 0.247 65 N C -1.090 174.369 175.510 -0.085 0.000 1.117 65 N CA 0.196 53.205 53.050 -0.069 0.000 1.005 65 N CB 0.823 39.287 38.487 -0.038 0.000 1.297 65 N HN 0.107 nan 8.380 nan 0.000 0.513 66 T N 2.738 117.229 114.554 -0.106 0.000 2.837 66 T HA 0.328 4.678 4.350 0.000 0.000 0.285 66 T C -1.946 172.711 174.700 -0.071 0.000 0.984 66 T CA -1.061 60.973 62.100 -0.110 0.000 1.049 66 T CB 1.392 70.168 68.868 -0.154 0.000 0.947 66 T HN 0.290 nan 8.240 nan 0.000 0.472 67 P HA 0.125 nan 4.420 nan 0.000 0.271 67 P C 0.810 178.082 177.300 -0.045 0.000 1.216 67 P CA -0.263 62.813 63.100 -0.040 0.000 0.776 67 P CB 0.832 32.515 31.700 -0.029 0.000 0.881 68 S N 2.056 117.732 115.700 -0.039 0.000 2.442 68 S HA -0.074 4.396 4.470 0.000 0.000 0.236 68 S C 0.706 175.278 174.600 -0.046 0.000 1.007 68 S CA 0.820 58.996 58.200 -0.041 0.000 0.965 68 S CB -0.272 62.909 63.200 -0.032 0.000 0.773 68 S HN 0.498 nan 8.310 nan 0.000 0.504 69 K N -0.311 120.062 120.400 -0.045 0.000 2.439 69 K HA 0.760 5.080 4.320 0.000 0.000 0.260 69 K C -1.543 175.028 176.600 -0.048 0.000 1.032 69 K CA -0.845 55.410 56.287 -0.053 0.000 0.882 69 K CB 2.287 34.762 32.500 -0.043 0.000 1.420 69 K HN 0.173 nan 8.250 nan 0.000 0.455 70 I N 0.980 121.517 120.570 -0.055 0.000 2.702 70 I HA 0.222 4.392 4.170 0.000 0.000 0.287 70 I C -1.511 174.584 176.117 -0.038 0.000 1.342 70 I CA -0.496 60.781 61.300 -0.040 0.000 1.063 70 I CB 1.499 39.479 38.000 -0.034 0.000 1.331 70 I HN 0.503 nan 8.210 nan 0.000 0.427 71 R N 5.380 125.869 120.500 -0.019 0.000 2.298 71 R HA 0.624 4.964 4.340 0.000 0.000 0.310 71 R C -1.112 175.188 176.300 0.001 0.000 1.068 71 R CA -0.303 55.792 56.100 -0.007 0.000 0.957 71 R CB 1.669 31.970 30.300 0.001 0.000 1.003 71 R HN 0.352 nan 8.270 nan 0.000 0.454 72 V N 3.809 123.729 119.914 0.011 0.000 2.686 72 V HA 0.339 4.459 4.120 0.000 0.000 0.306 72 V C -0.819 175.296 176.094 0.036 0.000 1.065 72 V CA -0.863 61.446 62.300 0.015 0.000 0.894 72 V CB 2.078 33.903 31.823 0.004 0.000 1.004 72 V HN 0.679 nan 8.190 nan 0.000 0.424 73 R N 4.293 124.807 120.500 0.024 0.000 2.229 73 R HA 0.798 5.138 4.340 0.000 0.000 0.332 73 R C -0.569 175.729 176.300 -0.003 0.000 0.989 73 R CA -0.065 56.058 56.100 0.037 0.000 0.842 73 R CB 1.223 31.543 30.300 0.034 0.000 1.119 73 R HN 0.829 nan 8.270 nan 0.000 0.456 74 A N 3.114 125.926 122.820 -0.014 0.000 2.386 74 A HA 0.808 5.128 4.320 0.000 0.000 0.311 74 A C -1.240 176.291 177.584 -0.088 0.000 1.068 74 A CA -0.650 51.267 52.037 -0.200 0.000 0.743 74 A CB 1.829 20.429 19.000 -0.666 0.000 1.258 74 A HN 0.804 nan 8.150 nan 0.000 0.429 75 A N 1.495 124.278 122.820 -0.061 0.000 2.355 75 A HA 0.852 5.172 4.320 0.000 0.000 0.324 75 A C -0.115 177.523 177.584 0.089 0.000 1.117 75 A CA -0.705 51.413 52.037 0.134 0.000 0.785 75 A CB 1.046 20.206 19.000 0.268 0.000 1.254 75 A HN 0.935 nan 8.150 nan 0.000 0.453 76 R N 1.379 122.021 120.500 0.238 0.000 2.476 76 R HA 0.683 5.024 4.340 0.000 0.000 0.305 76 R C -1.410 175.045 176.300 0.258 0.000 0.965 76 R CA -0.354 55.830 56.100 0.140 0.000 0.867 76 R CB 0.723 31.179 30.300 0.259 0.000 1.176 76 R HN 0.852 nan 8.270 nan 0.000 0.447 77 F N 0.193 120.169 119.950 0.042 0.000 3.129 77 F HA 0.592 5.119 4.527 0.000 0.000 0.326 77 F C -0.814 175.000 175.800 0.023 0.000 1.202 77 F CA -1.080 56.938 58.000 0.031 0.000 0.929 77 F CB 0.664 39.677 39.000 0.022 0.000 1.473 77 F HN 0.612 nan 8.300 nan 0.000 0.512 78 E N -0.244 120.155 120.200 0.331 0.000 9.117 78 E HA -0.192 4.158 4.350 0.000 0.000 0.474 78 E C 0.346 176.996 176.600 0.084 0.000 1.367 78 E CA 0.846 57.356 56.400 0.183 0.000 2.381 78 E CB -0.079 29.700 29.700 0.130 0.000 1.023 78 E HN 0.840 nan 8.360 nan 0.000 0.272 79 E N 1.270 121.509 120.200 0.065 0.000 2.051 79 E HA -0.208 4.142 4.350 0.000 0.000 0.192 79 E C 1.753 178.367 176.600 0.022 0.000 0.991 79 E CA 1.970 58.394 56.400 0.040 0.000 0.799 79 E CB -0.136 29.585 29.700 0.035 0.000 0.748 79 E HN 0.522 nan 8.360 nan 0.000 0.449 80 E N 1.265 121.471 120.200 0.010 0.000 2.122 80 E HA 0.034 4.384 4.350 0.000 0.000 0.190 80 E C 0.169 176.761 176.600 -0.013 0.000 0.977 80 E CA 0.895 57.294 56.400 -0.003 0.000 0.820 80 E CB 0.134 29.828 29.700 -0.009 0.000 0.770 80 E HN 0.269 nan 8.360 nan 0.000 0.462 81 G N 1.819 110.602 108.800 -0.029 0.000 3.434 81 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 81 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 81 G C -0.793 174.045 174.900 -0.103 0.000 1.099 81 G CA -0.016 45.054 45.100 -0.050 0.000 0.931 81 G HN 0.356 nan 8.290 nan 0.000 0.520 82 E N 0.492 120.568 120.200 -0.206 0.000 2.449 82 E HA 0.890 5.240 4.350 0.000 0.000 0.278 82 E C -0.306 176.057 176.600 -0.395 0.000 0.992 82 E CA -0.770 55.468 56.400 -0.271 0.000 0.807 82 E CB 1.665 31.194 29.700 -0.285 0.000 1.350 82 E HN 1.958 nan 8.360 nan 0.000 0.462 83 A N 1.477 124.095 122.820 -0.338 0.000 2.385 83 A HA 0.600 4.920 4.320 0.000 0.000 0.290 83 A C -1.065 176.351 177.584 -0.280 0.000 1.094 83 A CA -0.683 51.144 52.037 -0.351 0.000 0.729 83 A CB 0.488 19.288 19.000 -0.332 0.000 1.194 83 A HN 0.575 nan 8.150 nan 0.000 0.442 84 I N 3.101 123.535 120.570 -0.226 0.000 2.331 84 I HA 0.444 4.614 4.170 0.000 0.000 0.292 84 I C -0.602 175.465 176.117 -0.083 0.000 0.998 84 I CA -0.615 60.636 61.300 -0.083 0.000 1.267 84 I CB 1.603 39.644 38.000 0.068 0.000 1.386 84 I HN 0.353 nan 8.210 nan 0.000 0.476 85 V N 5.993 125.855 119.914 -0.087 0.000 2.735 85 V HA 0.547 4.667 4.120 0.000 0.000 0.310 85 V C -0.344 175.727 176.094 -0.039 0.000 1.061 85 V CA -0.625 61.622 62.300 -0.089 0.000 0.913 85 V CB 1.928 33.675 31.823 -0.126 0.000 1.005 85 V HN 0.886 nan 8.190 nan 0.000 0.428 86 E N 2.745 122.931 120.200 -0.024 0.000 2.446 86 E HA 0.875 5.225 4.350 0.000 0.000 0.276 86 E C -0.729 175.870 176.600 -0.001 0.000 0.969 86 E CA -1.018 55.379 56.400 -0.006 0.000 0.800 86 E CB 2.240 31.942 29.700 0.003 0.000 1.341 86 E HN 0.786 nan 8.360 nan 0.000 0.460 87 A N 0.485 123.308 122.820 0.005 0.000 2.242 87 A HA 0.610 4.930 4.320 0.000 0.000 0.304 87 A C -0.291 177.299 177.584 0.010 0.000 1.100 87 A CA -0.064 51.978 52.037 0.008 0.000 0.860 87 A CB 0.550 19.556 19.000 0.011 0.000 1.168 87 A HN 0.765 nan 8.150 nan 0.000 0.503 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 0.011 0.000 0.976 88 E CB 0.000 29.708 29.700 0.014 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440