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 2v19_1_G DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.854 174.900 -0.077 0.000 0.946 2 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 3 K N 1.337 121.680 120.400 -0.094 0.000 2.451 3 K HA 0.439 4.757 4.320 -0.003 0.000 0.280 3 K C -0.459 176.003 176.600 -0.229 0.000 1.020 3 K CA 0.228 56.387 56.287 -0.213 0.000 1.008 3 K CB 1.776 34.143 32.500 -0.222 0.000 0.917 3 K HN 0.008 nan 8.250 nan 0.000 0.478 4 V N 4.469 124.195 119.914 -0.314 0.000 2.604 4 V HA 0.343 4.461 4.120 -0.003 0.000 0.305 4 V C -0.905 174.942 176.094 -0.413 0.000 1.043 4 V CA -0.988 61.171 62.300 -0.235 0.000 0.888 4 V CB 0.950 32.706 31.823 -0.112 0.000 0.995 4 V HN 0.555 nan 8.190 nan 0.000 0.429 5 Y N 2.129 122.417 120.300 -0.019 0.000 2.528 5 Y HA 0.669 5.217 4.550 -0.003 0.000 0.335 5 Y C 0.167 175.948 175.900 -0.199 0.000 1.093 5 Y CA -0.787 57.272 58.100 -0.068 0.000 1.134 5 Y CB 1.762 40.315 38.460 0.154 0.000 1.253 5 Y HN 0.529 nan 8.280 nan 0.000 0.478 6 K N 1.605 121.781 120.400 -0.373 0.000 2.259 6 K HA 0.549 4.867 4.320 -0.003 0.000 0.249 6 K C -1.578 174.746 176.600 -0.460 0.000 0.942 6 K CA -0.845 55.172 56.287 -0.449 0.000 0.816 6 K CB 1.166 33.297 32.500 -0.615 0.000 1.155 6 K HN 0.627 nan 8.250 nan 0.000 0.428 7 K N 2.414 122.704 120.400 -0.184 0.000 2.292 7 K HA 0.361 4.679 4.320 -0.003 0.000 0.257 7 K C -1.021 175.581 176.600 0.003 0.000 0.940 7 K CA -0.986 55.233 56.287 -0.113 0.000 0.811 7 K CB 1.962 34.424 32.500 -0.063 0.000 1.120 7 K HN 0.444 nan 8.250 nan 0.000 0.428 8 V N -0.960 118.998 119.914 0.073 0.000 2.715 8 V HA 0.469 4.588 4.120 -0.003 0.000 0.310 8 V C -0.494 175.623 176.094 0.040 0.000 1.054 8 V CA -0.932 61.421 62.300 0.088 0.000 0.928 8 V CB 1.787 33.702 31.823 0.153 0.000 1.007 8 V HN 0.794 nan 8.190 nan 0.000 0.437 9 E N 2.829 123.048 120.200 0.032 0.000 2.081 9 E HA 0.609 4.957 4.350 -0.003 0.000 0.276 9 E C -1.312 175.296 176.600 0.013 0.000 0.950 9 E CA -0.464 55.949 56.400 0.021 0.000 0.776 9 E CB 1.165 30.879 29.700 0.023 0.000 1.094 9 E HN 0.725 nan 8.360 nan 0.000 0.402 10 L N 3.474 124.700 121.223 0.005 0.000 2.333 10 L HA 0.577 4.915 4.340 -0.003 0.000 0.269 10 L C -0.770 176.097 176.870 -0.005 0.000 1.010 10 L CA -1.278 53.557 54.840 -0.007 0.000 0.818 10 L CB 2.093 44.137 42.059 -0.024 0.000 1.306 10 L HN 0.272 nan 8.230 nan 0.000 0.430 11 V N 0.951 120.860 119.914 -0.007 0.000 2.378 11 V HA 0.531 4.649 4.120 -0.003 0.000 0.288 11 V C 0.448 176.535 176.094 -0.012 0.000 1.016 11 V CA -0.563 61.735 62.300 -0.003 0.000 0.840 11 V CB 1.393 33.218 31.823 0.005 0.000 0.994 11 V HN 0.870 nan 8.190 nan 0.000 0.431 12 G N 2.839 111.628 108.800 -0.018 0.000 2.377 12 G HA2 0.646 4.604 3.960 -0.003 0.000 0.299 12 G HA3 0.646 4.604 3.960 -0.003 0.000 0.299 12 G C -0.078 174.823 174.900 0.001 0.000 1.150 12 G CA -0.129 44.957 45.100 -0.023 0.000 0.847 12 G HN 0.791 nan 8.290 nan 0.000 0.501 13 T N -1.927 112.630 114.554 0.005 0.000 2.900 13 T HA 0.755 5.103 4.350 -0.003 0.000 0.295 13 T C -0.486 174.235 174.700 0.036 0.000 1.044 13 T CA -0.781 61.337 62.100 0.030 0.000 0.995 13 T CB 2.059 70.939 68.868 0.020 0.000 1.072 13 T HN 1.131 nan 8.240 nan 0.000 0.473 14 S N 0.426 116.173 115.700 0.078 0.000 2.543 14 S HA 0.325 4.793 4.470 -0.003 0.000 0.274 14 S C 0.068 174.760 174.600 0.153 0.000 1.149 14 S CA -0.675 57.574 58.200 0.081 0.000 0.866 14 S CB 1.720 64.951 63.200 0.051 0.000 1.111 14 S HN 0.810 nan 8.310 nan 0.000 0.457 15 E N 1.544 121.810 120.200 0.109 0.000 2.435 15 E HA 0.002 4.350 4.350 -0.003 0.000 0.195 15 E C 0.993 177.712 176.600 0.199 0.000 1.029 15 E CA 0.504 56.980 56.400 0.127 0.000 0.865 15 E CB 0.215 29.950 29.700 0.057 0.000 0.833 15 E HN 0.686 nan 8.360 nan 0.000 0.510 16 E N 0.278 120.563 120.200 0.142 0.000 2.102 16 E HA 0.098 4.446 4.350 -0.003 0.000 0.190 16 E C 0.946 177.555 176.600 0.016 0.000 0.971 16 E CA 0.583 57.029 56.400 0.077 0.000 0.821 16 E CB 0.492 30.203 29.700 0.018 0.000 0.777 16 E HN 0.163 nan 8.360 nan 0.000 0.460 17 G N -0.951 107.778 108.800 -0.119 0.000 2.317 17 G HA2 0.116 4.074 3.960 -0.003 0.000 0.293 17 G HA3 0.116 4.074 3.960 -0.003 0.000 0.293 17 G C -0.141 174.455 174.900 -0.506 0.000 1.287 17 G CA -0.811 43.943 45.100 -0.578 0.000 0.850 17 G HN 0.002 nan 8.290 nan 0.000 0.515 18 L N -0.280 120.638 121.223 -0.508 0.000 2.044 18 L HA 0.085 4.423 4.340 -0.003 0.000 0.205 18 L C 2.813 179.599 176.870 -0.140 0.000 1.075 18 L CA 1.497 56.178 54.840 -0.265 0.000 0.747 18 L CB -0.375 41.567 42.059 -0.194 0.000 0.903 18 L HN 0.655 nan 8.230 nan 0.000 0.435 19 E N 0.544 120.667 120.200 -0.128 0.000 2.070 19 E HA -0.243 4.105 4.350 -0.003 0.000 0.197 19 E C 2.258 178.803 176.600 -0.091 0.000 1.004 19 E CA 1.625 57.973 56.400 -0.087 0.000 0.805 19 E CB -0.327 29.334 29.700 -0.066 0.000 0.744 19 E HN 0.452 nan 8.360 nan 0.000 0.451 20 A N 0.811 123.577 122.820 -0.090 0.000 1.933 20 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 20 A C 2.350 179.899 177.584 -0.059 0.000 1.175 20 A CA 1.863 53.861 52.037 -0.065 0.000 0.628 20 A CB -0.848 18.124 19.000 -0.047 0.000 0.814 20 A HN 0.301 nan 8.150 nan 0.000 0.444 21 A N 0.056 122.844 122.820 -0.054 0.000 1.877 21 A HA -0.115 4.204 4.320 -0.003 0.000 0.216 21 A C 2.125 179.665 177.584 -0.072 0.000 1.186 21 A CA 1.606 53.624 52.037 -0.032 0.000 0.620 21 A CB -0.629 18.375 19.000 0.007 0.000 0.822 21 A HN 0.499 nan 8.150 nan 0.000 0.443 22 I N -0.517 119.987 120.570 -0.110 0.000 2.179 22 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 22 I C 2.732 178.717 176.117 -0.221 0.000 1.088 22 I CA 1.308 62.489 61.300 -0.199 0.000 1.357 22 I CB -0.371 37.465 38.000 -0.273 0.000 1.051 22 I HN 0.350 nan 8.210 nan 0.000 0.409 23 Q N 0.551 120.250 119.800 -0.169 0.000 2.124 23 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 23 Q C 2.460 178.394 176.000 -0.110 0.000 0.977 23 Q CA 1.780 57.499 55.803 -0.140 0.000 0.850 23 Q CB -0.414 28.267 28.738 -0.095 0.000 0.901 23 Q HN 0.600 nan 8.270 nan 0.000 0.429 24 A N 1.207 123.974 122.820 -0.088 0.000 1.877 24 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 24 A C 2.369 179.907 177.584 -0.078 0.000 1.186 24 A CA 1.964 53.961 52.037 -0.067 0.000 0.620 24 A CB -0.721 18.252 19.000 -0.046 0.000 0.822 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 A N -0.229 122.535 122.820 -0.094 0.000 1.877 25 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 25 A C 2.190 179.707 177.584 -0.112 0.000 1.186 25 A CA 1.567 53.547 52.037 -0.096 0.000 0.620 25 A CB -0.659 18.279 19.000 -0.103 0.000 0.822 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 L N -0.903 120.231 121.223 -0.149 0.000 2.046 26 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 26 L C 3.095 179.903 176.870 -0.102 0.000 1.077 26 L CA 1.066 55.822 54.840 -0.140 0.000 0.747 26 L CB -0.633 41.318 42.059 -0.180 0.000 0.896 26 L HN 0.459 nan 8.230 nan 0.000 0.432 27 A N 0.164 122.929 122.820 -0.091 0.000 1.933 27 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 27 A C 2.353 179.895 177.584 -0.070 0.000 1.175 27 A CA 1.801 53.795 52.037 -0.071 0.000 0.628 27 A CB -0.420 18.544 19.000 -0.061 0.000 0.814 27 A HN 0.289 nan 8.150 nan 0.000 0.444 28 R N 0.139 120.596 120.500 -0.072 0.000 2.073 28 R HA 0.117 4.455 4.340 -0.003 0.000 0.229 28 R C 2.133 178.382 176.300 -0.086 0.000 1.120 28 R CA 1.726 57.784 56.100 -0.069 0.000 0.967 28 R CB -0.997 29.267 30.300 -0.060 0.000 0.862 28 R HN 0.340 nan 8.270 nan 0.000 0.436 29 A N 0.775 123.535 122.820 -0.099 0.000 1.917 29 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 29 A C 2.261 179.759 177.584 -0.143 0.000 1.182 29 A CA 1.865 53.823 52.037 -0.132 0.000 0.633 29 A CB -0.652 18.269 19.000 -0.132 0.000 0.819 29 A HN 0.419 nan 8.150 nan 0.000 0.448 30 R N -0.171 120.262 120.500 -0.112 0.000 2.127 30 R HA -0.144 4.194 4.340 -0.003 0.000 0.238 30 R C 1.990 178.228 176.300 -0.103 0.000 1.134 30 R CA 1.866 57.905 56.100 -0.102 0.000 0.975 30 R CB -0.213 30.042 30.300 -0.074 0.000 0.865 30 R HN 0.563 nan 8.270 nan 0.000 0.447 31 K N -1.290 119.054 120.400 -0.093 0.000 2.148 31 K HA -0.058 4.261 4.320 -0.003 0.000 0.204 31 K C 1.469 178.015 176.600 -0.089 0.000 1.050 31 K CA 1.755 57.995 56.287 -0.079 0.000 0.942 31 K CB 0.303 32.764 32.500 -0.065 0.000 0.724 31 K HN 0.394 nan 8.250 nan 0.000 0.446 32 T N -2.923 111.563 114.554 -0.114 0.000 2.986 32 T HA 0.288 4.636 4.350 -0.003 0.000 0.264 32 T C 0.377 174.976 174.700 -0.168 0.000 0.964 32 T CA -0.430 61.599 62.100 -0.118 0.000 0.895 32 T CB 0.274 69.083 68.868 -0.100 0.000 1.163 32 T HN -0.132 nan 8.240 nan 0.000 0.517 33 L N 1.659 122.741 121.223 -0.235 0.000 2.346 33 L HA 0.661 4.999 4.340 -0.003 0.000 0.276 33 L C -0.198 176.489 176.870 -0.306 0.000 1.006 33 L CA -1.159 53.459 54.840 -0.370 0.000 0.817 33 L CB 2.214 43.889 42.059 -0.640 0.000 1.272 33 L HN -0.029 nan 8.230 nan 0.000 0.421 34 R N 1.597 121.930 120.500 -0.278 0.000 2.732 34 R HA 0.485 4.823 4.340 -0.003 0.000 0.278 34 R C -0.600 175.595 176.300 -0.175 0.000 0.976 34 R CA -0.920 54.983 56.100 -0.328 0.000 0.963 34 R CB 1.111 31.118 30.300 -0.488 0.000 1.150 34 R HN 0.649 nan 8.270 nan 0.000 0.478 35 H N 0.049 119.168 119.070 0.082 0.000 2.903 35 H HA -0.141 4.414 4.556 -0.001 0.000 0.285 35 H C -0.508 174.958 175.328 0.230 0.000 1.231 35 H CA 0.190 56.333 56.048 0.158 0.000 1.135 35 H CB -1.852 28.023 29.762 0.188 0.000 1.328 35 H HN 0.468 nan 8.280 nan 0.000 0.388 36 L N 1.176 122.521 121.223 0.203 0.000 2.559 36 L HA -0.040 4.298 4.340 -0.003 0.000 0.274 36 L C 1.327 178.345 176.870 0.246 0.000 1.205 36 L CA 0.684 55.643 54.840 0.199 0.000 0.907 36 L CB 0.383 42.482 42.059 0.065 0.000 1.153 36 L HN 0.122 nan 8.230 nan 0.000 0.490 37 D N 1.518 122.098 120.400 0.301 0.000 2.856 37 D HA 0.105 4.744 4.640 -0.003 0.000 0.283 37 D C -0.216 176.329 176.300 0.408 0.000 1.051 37 D CA 0.519 54.741 54.000 0.369 0.000 0.965 37 D CB 0.458 41.564 40.800 0.510 0.000 1.201 37 D HN 0.553 nan 8.370 nan 0.000 0.474 38 W N 0.852 122.222 121.300 0.116 0.000 3.075 38 W HA 0.588 5.246 4.660 -0.003 0.000 0.334 38 W C -1.824 174.798 176.519 0.171 0.000 1.243 38 W CA -1.390 55.993 57.345 0.064 0.000 1.170 38 W CB 0.497 29.911 29.460 -0.077 0.000 1.452 38 W HN -0.157 nan 8.180 nan 0.000 0.572 39 F N 0.006 119.975 119.950 0.032 0.000 2.599 39 F HA 0.815 5.340 4.527 -0.003 0.000 0.311 39 F C -1.145 174.713 175.800 0.096 0.000 1.076 39 F CA -1.542 56.403 58.000 -0.092 0.000 0.937 39 F CB 2.045 41.016 39.000 -0.048 0.000 1.282 39 F HN 0.479 nan 8.300 nan 0.000 0.460 40 E N 1.636 121.935 120.200 0.166 0.000 2.234 40 E HA 0.535 4.883 4.350 -0.003 0.000 0.266 40 E C -1.514 175.204 176.600 0.197 0.000 0.877 40 E CA -1.238 55.242 56.400 0.132 0.000 0.758 40 E CB 2.991 32.778 29.700 0.146 0.000 1.170 40 E HN 0.544 nan 8.360 nan 0.000 0.415 41 V N 4.333 124.356 119.914 0.182 0.000 2.432 41 V HA 0.075 4.193 4.120 -0.003 0.000 0.271 41 V C 0.793 176.946 176.094 0.097 0.000 1.046 41 V CA -0.149 62.245 62.300 0.157 0.000 0.945 41 V CB 1.045 32.961 31.823 0.156 0.000 0.992 41 V HN 0.640 nan 8.190 nan 0.000 0.471 42 K N 2.923 123.371 120.400 0.081 0.000 2.214 42 K HA 0.276 4.595 4.320 -0.003 0.000 0.201 42 K C 0.355 176.986 176.600 0.050 0.000 1.049 42 K CA 0.731 57.054 56.287 0.060 0.000 0.978 42 K CB 0.518 33.050 32.500 0.053 0.000 0.842 42 K HN 0.790 nan 8.250 nan 0.000 0.474 43 E N 0.137 120.367 120.200 0.051 0.000 2.383 43 E HA 0.467 4.815 4.350 -0.003 0.000 0.275 43 E C -0.842 175.790 176.600 0.052 0.000 0.918 43 E CA -0.509 55.918 56.400 0.046 0.000 0.764 43 E CB 2.585 32.307 29.700 0.037 0.000 1.252 43 E HN -0.098 nan 8.360 nan 0.000 0.449 44 I N 1.590 122.192 120.570 0.055 0.000 2.378 44 I HA 0.704 4.872 4.170 -0.003 0.000 0.291 44 I C -0.289 175.865 176.117 0.062 0.000 0.992 44 I CA -0.491 60.849 61.300 0.067 0.000 1.154 44 I CB 1.534 39.581 38.000 0.078 0.000 1.315 44 I HN 0.642 nan 8.210 nan 0.000 0.448 45 A N 4.247 127.104 122.820 0.062 0.000 2.524 45 A HA 1.045 5.363 4.320 -0.003 0.000 0.289 45 A C -0.501 177.102 177.584 0.032 0.000 1.248 45 A CA -0.457 51.604 52.037 0.040 0.000 0.712 45 A CB 1.832 20.846 19.000 0.023 0.000 1.312 45 A HN 0.841 nan 8.150 nan 0.000 0.441 46 G N -1.614 107.179 108.800 -0.012 0.000 2.441 46 G HA2 0.640 4.598 3.960 -0.003 0.000 0.294 46 G HA3 0.640 4.598 3.960 -0.003 0.000 0.294 46 G C -0.706 174.149 174.900 -0.075 0.000 1.393 46 G CA 0.362 45.424 45.100 -0.064 0.000 0.796 46 G HN 1.550 nan 8.290 nan 0.000 0.494 47 T N -1.721 112.772 114.554 -0.102 0.000 2.945 47 T HA 0.789 5.138 4.350 -0.003 0.000 0.286 47 T C -0.234 174.402 174.700 -0.106 0.000 1.025 47 T CA -0.678 61.373 62.100 -0.081 0.000 1.039 47 T CB 1.779 70.611 68.868 -0.061 0.000 1.068 47 T HN 0.533 nan 8.240 nan 0.000 0.497 48 I N 0.841 121.365 120.570 -0.076 0.000 2.474 48 I HA 0.672 4.840 4.170 -0.003 0.000 0.294 48 I C 0.734 176.817 176.117 -0.055 0.000 1.005 48 I CA -0.750 60.506 61.300 -0.073 0.000 1.113 48 I CB 1.998 39.965 38.000 -0.055 0.000 1.289 48 I HN 0.977 nan 8.210 nan 0.000 0.436 49 G N 3.158 111.925 108.800 -0.055 0.000 3.262 49 G HA2 0.316 4.274 3.960 -0.003 0.000 0.229 49 G HA3 0.316 4.274 3.960 -0.003 0.000 0.229 49 G C 0.306 175.188 174.900 -0.031 0.000 1.280 49 G CA -0.188 44.889 45.100 -0.038 0.000 0.951 49 G HN 0.521 nan 8.290 nan 0.000 0.589 50 E N -0.151 120.035 120.200 -0.023 0.000 2.150 50 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 50 E C 2.140 178.730 176.600 -0.016 0.000 0.985 50 E CA 1.127 57.517 56.400 -0.017 0.000 0.814 50 E CB 0.005 29.698 29.700 -0.013 0.000 0.752 50 E HN 0.365 nan 8.360 nan 0.000 0.466 51 A N 0.471 123.280 122.820 -0.018 0.000 2.379 51 A HA 0.457 4.775 4.320 -0.003 0.000 0.236 51 A C 1.123 178.696 177.584 -0.018 0.000 1.272 51 A CA 0.816 52.845 52.037 -0.013 0.000 0.886 51 A CB 0.057 19.051 19.000 -0.009 0.000 0.962 51 A HN 0.284 nan 8.150 nan 0.000 0.504 52 G N -1.125 107.657 108.800 -0.030 0.000 2.715 52 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.221 52 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.221 52 G C -0.115 174.736 174.900 -0.081 0.000 1.204 52 G CA -0.356 44.719 45.100 -0.042 0.000 1.063 52 G HN 0.756 nan 8.290 nan 0.000 0.586 53 V N 2.524 122.363 119.914 -0.125 0.000 2.509 53 V HA 0.261 4.379 4.120 -0.003 0.000 0.297 53 V C 1.740 177.714 176.094 -0.199 0.000 1.014 53 V CA 1.891 64.036 62.300 -0.258 0.000 1.127 53 V CB 1.103 32.603 31.823 -0.539 0.000 0.925 53 V HN 0.908 nan 8.190 nan 0.000 0.480 54 K N 3.935 124.227 120.400 -0.180 0.000 2.078 54 K HA 0.142 4.460 4.320 -0.003 0.000 0.203 54 K C 0.718 177.242 176.600 -0.127 0.000 1.043 54 K CA 0.759 56.977 56.287 -0.116 0.000 0.960 54 K CB 0.335 32.786 32.500 -0.080 0.000 0.761 54 K HN 0.761 nan 8.250 nan 0.000 0.448 55 E N -0.220 119.875 120.200 -0.175 0.000 2.260 55 E HA 0.174 4.523 4.350 -0.003 0.000 0.266 55 E C -1.640 174.848 176.600 -0.187 0.000 0.887 55 E CA -0.739 55.594 56.400 -0.111 0.000 0.777 55 E CB 1.123 30.794 29.700 -0.047 0.000 1.205 55 E HN 0.078 nan 8.360 nan 0.000 0.414 56 Y N 1.854 122.151 120.300 -0.006 0.000 2.319 56 Y HA 0.185 4.733 4.550 -0.003 0.000 0.328 56 Y C 0.331 176.227 175.900 -0.007 0.000 1.133 56 Y CA 0.007 58.105 58.100 -0.005 0.000 1.265 56 Y CB 0.940 39.398 38.460 -0.005 0.000 1.218 56 Y HN 0.297 nan 8.280 nan 0.000 0.508 57 Q N 2.402 122.284 119.800 0.135 0.000 2.310 57 Q HA 0.585 4.923 4.340 -0.003 0.000 0.270 57 Q C -1.535 174.508 176.000 0.072 0.000 1.025 57 Q CA -0.812 55.036 55.803 0.075 0.000 0.772 57 Q CB 2.534 31.294 28.738 0.037 0.000 1.253 57 Q HN 0.418 nan 8.270 nan 0.000 0.450 58 V N 3.016 122.961 119.914 0.051 0.000 2.378 58 V HA 0.305 4.423 4.120 -0.003 0.000 0.288 58 V C -0.189 175.923 176.094 0.029 0.000 1.016 58 V CA -0.824 61.502 62.300 0.043 0.000 0.840 58 V CB 1.667 33.507 31.823 0.029 0.000 0.994 58 V HN 0.539 nan 8.190 nan 0.000 0.431 59 V N 7.154 127.090 119.914 0.037 0.000 2.455 59 V HA 0.441 4.559 4.120 -0.003 0.000 0.273 59 V C -0.129 175.994 176.094 0.047 0.000 1.045 59 V CA -0.195 62.126 62.300 0.033 0.000 0.976 59 V CB 0.902 32.745 31.823 0.033 0.000 0.993 59 V HN 0.749 nan 8.190 nan 0.000 0.475 60 L N 2.964 124.211 121.223 0.041 0.000 2.393 60 L HA 0.767 5.105 4.340 -0.003 0.000 0.260 60 L C -0.476 176.423 176.870 0.049 0.000 1.002 60 L CA -0.740 54.142 54.840 0.071 0.000 0.818 60 L CB 1.824 43.941 42.059 0.097 0.000 1.369 60 L HN 0.416 nan 8.230 nan 0.000 0.412 61 E N 1.676 121.910 120.200 0.057 0.000 2.197 61 E HA 0.525 4.873 4.350 -0.003 0.000 0.281 61 E C -1.076 175.486 176.600 -0.063 0.000 0.995 61 E CA -0.699 55.702 56.400 0.002 0.000 0.808 61 E CB 2.600 32.305 29.700 0.008 0.000 1.093 61 E HN 0.494 nan 8.360 nan 0.000 0.394 62 V N 2.112 121.967 119.914 -0.098 0.000 2.384 62 V HA 0.445 4.564 4.120 -0.003 0.000 0.287 62 V C 0.446 176.366 176.094 -0.290 0.000 1.020 62 V CA -0.765 61.439 62.300 -0.160 0.000 0.850 62 V CB 1.715 33.517 31.823 -0.034 0.000 0.987 62 V HN 0.748 nan 8.190 nan 0.000 0.436 63 G N 4.377 112.682 108.800 -0.825 0.000 2.356 63 G HA2 0.761 4.719 3.960 -0.003 0.000 0.322 63 G HA3 0.761 4.719 3.960 -0.003 0.000 0.322 63 G C -1.060 173.657 174.900 -0.305 0.000 1.125 63 G CA -0.392 44.030 45.100 -1.130 0.000 0.885 63 G HN 0.726 nan 8.290 nan 0.000 0.467 64 F N 0.123 120.028 119.950 -0.074 0.000 2.613 64 F HA 0.711 5.238 4.527 -0.001 0.000 0.310 64 F C -0.279 175.730 175.800 0.348 0.000 1.085 64 F CA -1.735 56.372 58.000 0.178 0.000 0.945 64 F CB 1.688 40.741 39.000 0.089 0.000 1.298 64 F HN 0.551 nan 8.300 nan 0.000 0.455 65 R N 2.962 123.742 120.500 0.466 0.000 2.389 65 R HA 0.475 4.813 4.340 -0.003 0.000 0.295 65 R C -1.124 175.219 176.300 0.072 0.000 1.075 65 R CA -0.446 55.697 56.100 0.072 0.000 1.005 65 R CB 0.580 30.861 30.300 -0.033 0.000 0.987 65 R HN 0.912 nan 8.270 nan 0.000 0.452 66 L N 4.437 125.591 121.223 -0.115 0.000 2.360 66 L HA 0.154 4.492 4.340 -0.003 0.000 0.276 66 L C 0.456 177.315 176.870 -0.018 0.000 1.121 66 L CA -0.022 54.809 54.840 -0.015 0.000 0.845 66 L CB 1.109 43.120 42.059 -0.080 0.000 1.143 66 L HN 0.676 nan 8.230 nan 0.000 0.452 67 E N 2.598 122.839 120.200 0.069 0.000 2.398 67 E HA 0.078 4.426 4.350 -0.003 0.000 0.263 67 E C -0.419 176.182 176.600 0.003 0.000 1.046 67 E CA -0.177 56.242 56.400 0.032 0.000 0.908 67 E CB 0.853 30.615 29.700 0.103 0.000 0.963 67 E HN 0.500 nan 8.360 nan 0.000 0.431 68 E N 0.698 120.888 120.200 -0.017 0.000 2.342 68 E HA 0.204 4.553 4.350 -0.003 0.000 0.257 68 E C -0.077 176.520 176.600 -0.005 0.000 1.150 68 E CA -0.088 56.298 56.400 -0.023 0.000 0.926 68 E CB 1.353 31.033 29.700 -0.033 0.000 1.074 68 E HN 0.519 nan 8.360 nan 0.000 0.449 69 T N 0.000 114.549 114.554 -0.008 0.000 0.000 69 T HA 0.000 4.348 4.350 -0.003 0.000 0.000 69 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 69 T CB 0.000 68.869 68.868 0.002 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000