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 2pmr_1_A DATA FIRST_RESID 3 DATA SEQUENCE CRERIEKDLE LLEKNLMEMK SIKLSDDEEA VVERALNYRD DSVYYLEKGD DATA SEQUENCE HITSFGCITY AHGLLDSLRM LHRIIE 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 3 C HA 0.000 nan 4.460 nan 0.000 0.000 3 C C 0.000 174.767 174.990 -0.372 0.000 0.000 3 C CA 0.000 58.839 59.018 -0.298 0.000 0.000 3 C CB 0.000 27.603 27.740 -0.228 0.000 0.000 4 R N 1.516 121.750 120.500 -0.443 0.000 2.091 4 R HA -0.144 4.202 4.340 0.009 0.000 0.238 4 R C 1.755 177.952 176.300 -0.173 0.000 1.136 4 R CA 2.444 58.319 56.100 -0.374 0.000 0.959 4 R CB -0.302 29.830 30.300 -0.280 0.000 0.856 4 R HN 0.704 nan 8.270 nan 0.000 0.437 5 E N -0.184 119.936 120.200 -0.133 0.000 2.077 5 E HA -0.185 4.170 4.350 0.009 0.000 0.193 5 E C 2.242 178.805 176.600 -0.063 0.000 0.989 5 E CA 1.224 57.578 56.400 -0.076 0.000 0.800 5 E CB 0.027 29.690 29.700 -0.062 0.000 0.746 5 E HN 0.385 nan 8.360 nan 0.000 0.452 6 R N 0.340 120.775 120.500 -0.109 0.000 2.081 6 R HA -0.119 4.226 4.340 0.009 0.000 0.235 6 R C 2.406 178.730 176.300 0.041 0.000 1.131 6 R CA 1.142 57.192 56.100 -0.083 0.000 0.960 6 R CB -0.322 29.813 30.300 -0.276 0.000 0.856 6 R HN 0.194 nan 8.270 nan 0.000 0.436 7 I N 0.859 121.441 120.570 0.020 0.000 2.142 7 I HA -0.256 3.919 4.170 0.009 0.000 0.240 7 I C 2.156 178.342 176.117 0.114 0.000 1.078 7 I CA 1.489 62.879 61.300 0.151 0.000 1.343 7 I CB -0.267 37.791 38.000 0.097 0.000 1.046 7 I HN 0.203 nan 8.210 nan 0.000 0.405 8 E N 0.705 120.934 120.200 0.048 0.000 2.077 8 E HA -0.260 4.096 4.350 0.009 0.000 0.193 8 E C 2.136 178.772 176.600 0.061 0.000 0.989 8 E CA 1.221 57.650 56.400 0.048 0.000 0.800 8 E CB -0.010 29.701 29.700 0.017 0.000 0.746 8 E HN 0.282 nan 8.360 nan 0.000 0.452 9 K N 0.749 121.180 120.400 0.052 0.000 2.097 9 K HA -0.142 4.183 4.320 0.009 0.000 0.206 9 K C 1.629 178.281 176.600 0.087 0.000 1.049 9 K CA 1.382 57.702 56.287 0.054 0.000 0.933 9 K CB -0.006 32.513 32.500 0.032 0.000 0.717 9 K HN 0.029 nan 8.250 nan 0.000 0.442 10 D N 0.045 120.518 120.400 0.122 0.000 2.183 10 D HA -0.071 4.575 4.640 0.009 0.000 0.203 10 D C 1.734 178.210 176.300 0.295 0.000 0.969 10 D CA 0.726 54.836 54.000 0.182 0.000 0.842 10 D CB -0.001 40.903 40.800 0.174 0.000 0.957 10 D HN 0.100 nan 8.370 nan 0.000 0.484 11 L N 0.439 121.774 121.223 0.187 0.000 2.017 11 L HA -0.178 4.167 4.340 0.009 0.000 0.208 11 L C 2.417 179.353 176.870 0.110 0.000 1.073 11 L CA 1.125 56.049 54.840 0.139 0.000 0.745 11 L CB -0.270 41.852 42.059 0.105 0.000 0.894 11 L HN -0.042 nan 8.230 nan 0.000 0.432 12 E N 0.482 120.741 120.200 0.097 0.000 2.077 12 E HA -0.250 4.105 4.350 0.009 0.000 0.193 12 E C 2.008 178.661 176.600 0.088 0.000 0.989 12 E CA 1.130 57.574 56.400 0.073 0.000 0.800 12 E CB -0.234 29.500 29.700 0.056 0.000 0.746 12 E HN 0.228 nan 8.360 nan 0.000 0.452 13 L N 0.027 121.330 121.223 0.133 0.000 2.083 13 L HA -0.071 4.275 4.340 0.009 0.000 0.209 13 L C 2.195 179.179 176.870 0.191 0.000 1.083 13 L CA 1.472 56.413 54.840 0.168 0.000 0.752 13 L CB -0.692 41.476 42.059 0.182 0.000 0.899 13 L HN 0.332 nan 8.230 nan 0.000 0.433 14 L N -0.598 120.717 121.223 0.153 0.000 2.042 14 L HA -0.193 4.152 4.340 0.009 0.000 0.210 14 L C 2.524 179.366 176.870 -0.047 0.000 1.076 14 L CA 1.706 56.472 54.840 -0.124 0.000 0.749 14 L CB -0.637 41.252 42.059 -0.284 0.000 0.893 14 L HN 0.305 nan 8.230 nan 0.000 0.432 15 E N -0.087 120.113 120.200 0.000 0.000 2.077 15 E HA -0.245 4.110 4.350 0.009 0.000 0.193 15 E C 2.199 178.802 176.600 0.006 0.000 0.989 15 E CA 1.361 57.762 56.400 0.002 0.000 0.800 15 E CB -0.101 29.608 29.700 0.015 0.000 0.746 15 E HN 0.563 nan 8.360 nan 0.000 0.452 16 K N 0.552 120.965 120.400 0.022 0.000 2.057 16 K HA -0.104 4.221 4.320 0.009 0.000 0.207 16 K C 1.915 178.523 176.600 0.014 0.000 1.049 16 K CA 1.122 57.421 56.287 0.021 0.000 0.931 16 K CB -0.098 32.422 32.500 0.033 0.000 0.714 16 K HN -0.007 nan 8.250 nan 0.000 0.440 17 N N 1.124 119.836 118.700 0.020 0.000 2.188 17 N HA -0.099 4.646 4.740 0.009 0.000 0.184 17 N C 1.814 177.314 175.510 -0.017 0.000 1.018 17 N CA 0.921 53.977 53.050 0.009 0.000 0.858 17 N CB -0.223 38.279 38.487 0.026 0.000 0.989 17 N HN 0.106 nan 8.380 nan 0.000 0.426 18 L N 0.044 121.249 121.223 -0.029 0.000 2.046 18 L HA -0.108 4.237 4.340 0.009 0.000 0.208 18 L C 2.182 179.035 176.870 -0.028 0.000 1.077 18 L CA 0.881 55.699 54.840 -0.036 0.000 0.747 18 L CB -0.290 41.746 42.059 -0.038 0.000 0.896 18 L HN 0.131 nan 8.230 nan 0.000 0.432 19 M N -0.643 118.946 119.600 -0.017 0.000 2.117 19 M HA -0.230 4.255 4.480 0.009 0.000 0.262 19 M C 2.184 178.475 176.300 -0.016 0.000 1.065 19 M CA 1.503 56.794 55.300 -0.014 0.000 1.114 19 M CB -1.098 31.498 32.600 -0.006 0.000 1.361 19 M HN 0.289 nan 8.290 nan 0.000 0.408 20 E N -0.027 120.165 120.200 -0.013 0.000 2.209 20 E HA -0.184 4.171 4.350 0.009 0.000 0.196 20 E C 1.712 178.296 176.600 -0.026 0.000 0.993 20 E CA 1.110 57.502 56.400 -0.013 0.000 0.819 20 E CB 0.051 29.747 29.700 -0.006 0.000 0.745 20 E HN 0.490 nan 8.360 nan 0.000 0.477 21 M N -0.535 119.041 119.600 -0.039 0.000 2.465 21 M HA 0.076 4.562 4.480 0.009 0.000 0.249 21 M C 1.623 177.882 176.300 -0.068 0.000 1.130 21 M CA 0.132 55.393 55.300 -0.065 0.000 1.067 21 M CB 0.474 33.027 32.600 -0.079 0.000 1.394 21 M HN -0.105 nan 8.290 nan 0.000 0.483 22 K N 0.455 120.827 120.400 -0.046 0.000 2.360 22 K HA -0.093 4.232 4.320 0.009 0.000 0.201 22 K C 1.826 178.402 176.600 -0.039 0.000 1.046 22 K CA 1.602 57.865 56.287 -0.041 0.000 0.945 22 K CB -0.162 32.322 32.500 -0.027 0.000 0.750 22 K HN 0.362 nan 8.250 nan 0.000 0.464 23 S N 0.142 115.819 115.700 -0.039 0.000 2.558 23 S HA 0.092 4.567 4.470 0.009 0.000 0.217 23 S C 0.728 175.302 174.600 -0.043 0.000 0.975 23 S CA -0.297 57.884 58.200 -0.032 0.000 0.912 23 S CB -0.200 62.987 63.200 -0.021 0.000 0.776 23 S HN 0.060 nan 8.310 nan 0.000 0.526 24 I N 2.907 123.432 120.570 -0.075 0.000 2.371 24 I HA 0.236 4.411 4.170 0.009 0.000 0.290 24 I C 0.026 176.085 176.117 -0.096 0.000 1.028 24 I CA -0.566 60.668 61.300 -0.111 0.000 1.345 24 I CB 0.779 38.634 38.000 -0.241 0.000 1.407 24 I HN -0.090 nan 8.210 nan 0.000 0.501 25 K N 7.761 128.132 120.400 -0.047 0.000 2.349 25 K HA 0.430 4.755 4.320 0.009 0.000 0.288 25 K C -0.589 176.005 176.600 -0.009 0.000 1.058 25 K CA -0.085 56.191 56.287 -0.019 0.000 0.953 25 K CB 0.657 33.161 32.500 0.007 0.000 0.997 25 K HN 0.506 nan 8.250 nan 0.000 0.477 26 L N 1.561 122.775 121.223 -0.016 0.000 2.334 26 L HA 0.298 4.643 4.340 0.009 0.000 0.273 26 L C 0.898 177.783 176.870 0.026 0.000 1.013 26 L CA -0.873 53.971 54.840 0.007 0.000 0.816 26 L CB 1.773 43.816 42.059 -0.026 0.000 1.278 26 L HN 0.638 nan 8.230 nan 0.000 0.431 27 S N -0.454 115.274 115.700 0.047 0.000 2.589 27 S HA 0.046 4.522 4.470 0.009 0.000 0.265 27 S C 0.558 175.171 174.600 0.021 0.000 1.342 27 S CA -0.536 57.683 58.200 0.032 0.000 1.005 27 S CB 0.920 64.142 63.200 0.035 0.000 0.909 27 S HN 0.618 nan 8.310 nan 0.000 0.555 28 D N 0.903 121.313 120.400 0.016 0.000 2.123 28 D HA -0.098 4.547 4.640 0.009 0.000 0.196 28 D C 1.353 177.661 176.300 0.014 0.000 0.992 28 D CA 1.497 55.504 54.000 0.012 0.000 0.833 28 D CB -0.405 40.402 40.800 0.010 0.000 0.954 28 D HN 0.623 nan 8.370 nan 0.000 0.455 29 D N 0.496 120.906 120.400 0.017 0.000 2.144 29 D HA -0.096 4.550 4.640 0.009 0.000 0.200 29 D C 1.933 178.244 176.300 0.020 0.000 0.978 29 D CA 0.633 54.644 54.000 0.018 0.000 0.833 29 D CB -0.178 40.632 40.800 0.016 0.000 0.961 29 D HN 0.398 nan 8.370 nan 0.000 0.470 30 E N 0.720 120.936 120.200 0.027 0.000 2.072 30 E HA -0.142 4.213 4.350 0.009 0.000 0.191 30 E C 1.953 178.559 176.600 0.011 0.000 0.985 30 E CA 0.650 57.068 56.400 0.029 0.000 0.801 30 E CB -0.010 29.725 29.700 0.059 0.000 0.750 30 E HN 0.400 nan 8.360 nan 0.000 0.452 31 E N 0.545 120.750 120.200 0.008 0.000 2.110 31 E HA -0.191 4.164 4.350 0.009 0.000 0.193 31 E C 2.060 178.663 176.600 0.006 0.000 0.988 31 E CA 0.862 57.262 56.400 0.001 0.000 0.804 31 E CB -0.099 29.601 29.700 0.001 0.000 0.745 31 E HN 0.217 nan 8.360 nan 0.000 0.458 32 A N 0.877 123.705 122.820 0.013 0.000 1.930 32 A HA -0.118 4.207 4.320 0.009 0.000 0.217 32 A C 2.472 180.071 177.584 0.024 0.000 1.175 32 A CA 0.935 52.984 52.037 0.020 0.000 0.627 32 A CB -0.473 18.541 19.000 0.023 0.000 0.815 32 A HN 0.103 nan 8.150 nan 0.000 0.443 33 V N -0.347 119.575 119.914 0.014 0.000 2.295 33 V HA -0.227 3.898 4.120 0.009 0.000 0.246 33 V C 2.580 178.671 176.094 -0.006 0.000 1.049 33 V CA 2.001 64.302 62.300 0.001 0.000 1.024 33 V CB -0.751 31.064 31.823 -0.013 0.000 0.648 33 V HN 0.377 nan 8.190 nan 0.000 0.447 34 V N -0.115 119.794 119.914 -0.009 0.000 2.295 34 V HA -0.282 3.843 4.120 0.009 0.000 0.246 34 V C 2.405 178.502 176.094 0.004 0.000 1.049 34 V CA 2.152 64.443 62.300 -0.015 0.000 1.024 34 V CB -0.703 31.106 31.823 -0.023 0.000 0.648 34 V HN 0.614 nan 8.190 nan 0.000 0.447 35 E N -0.188 120.021 120.200 0.015 0.000 2.077 35 E HA -0.264 4.091 4.350 0.009 0.000 0.193 35 E C 2.440 179.074 176.600 0.057 0.000 0.989 35 E CA 1.327 57.742 56.400 0.025 0.000 0.800 35 E CB -0.225 29.487 29.700 0.020 0.000 0.746 35 E HN 0.448 nan 8.360 nan 0.000 0.452 36 R N 0.668 121.220 120.500 0.086 0.000 2.091 36 R HA -0.168 4.177 4.340 0.009 0.000 0.238 36 R C 2.278 178.727 176.300 0.250 0.000 1.136 36 R CA 1.368 57.579 56.100 0.185 0.000 0.959 36 R CB -0.216 30.197 30.300 0.188 0.000 0.856 36 R HN 0.150 nan 8.270 nan 0.000 0.437 37 A N 1.035 123.923 122.820 0.114 0.000 1.908 37 A HA -0.148 4.177 4.320 0.009 0.000 0.218 37 A C 2.203 179.847 177.584 0.100 0.000 1.181 37 A CA 1.315 53.398 52.037 0.076 0.000 0.627 37 A CB -0.560 18.416 19.000 -0.041 0.000 0.818 37 A HN 0.352 nan 8.150 nan 0.000 0.445 38 L N -0.319 120.940 121.223 0.059 0.000 2.083 38 L HA -0.205 4.140 4.340 0.009 0.000 0.209 38 L C 2.309 179.209 176.870 0.049 0.000 1.083 38 L CA 1.175 56.039 54.840 0.040 0.000 0.752 38 L CB -0.691 41.377 42.059 0.015 0.000 0.899 38 L HN 0.367 nan 8.230 nan 0.000 0.433 39 N N -0.415 118.316 118.700 0.052 0.000 2.120 39 N HA -0.206 4.540 4.740 0.009 0.000 0.188 39 N C 1.798 177.270 175.510 -0.063 0.000 1.024 39 N CA 1.529 54.561 53.050 -0.030 0.000 0.852 39 N CB -0.448 37.993 38.487 -0.077 0.000 1.003 39 N HN 0.335 nan 8.380 nan 0.000 0.424 40 Y N 1.087 121.443 120.300 0.094 0.000 2.314 40 Y HA 0.023 4.576 4.550 0.005 0.000 0.293 40 Y C 2.561 178.533 175.900 0.121 0.000 1.129 40 Y CA 0.700 58.882 58.100 0.137 0.000 1.201 40 Y CB 0.013 38.615 38.460 0.236 0.000 0.999 40 Y HN -0.016 nan 8.280 nan 0.000 0.541 41 R N 1.009 121.628 120.500 0.199 0.000 2.073 41 R HA -0.171 4.174 4.340 0.009 0.000 0.234 41 R C 1.216 177.585 176.300 0.114 0.000 1.134 41 R CA 2.060 58.239 56.100 0.133 0.000 0.952 41 R CB -0.598 29.743 30.300 0.069 0.000 0.850 41 R HN 0.300 nan 8.270 nan 0.000 0.433 42 D N 0.870 121.312 120.400 0.070 0.000 2.123 42 D HA -0.147 4.499 4.640 0.009 0.000 0.196 42 D C 1.518 177.860 176.300 0.070 0.000 0.992 42 D CA 1.306 55.334 54.000 0.046 0.000 0.833 42 D CB -0.377 40.421 40.800 -0.004 0.000 0.954 42 D HN 0.270 nan 8.370 nan 0.000 0.455 43 D N -0.262 120.177 120.400 0.065 0.000 2.144 43 D HA -0.108 4.537 4.640 0.009 0.000 0.199 43 D C 1.964 178.463 176.300 0.331 0.000 0.984 43 D CA 0.740 54.819 54.000 0.131 0.000 0.834 43 D CB -0.416 40.444 40.800 0.101 0.000 0.955 43 D HN 0.016 nan 8.370 nan 0.000 0.465 44 S N -0.198 115.682 115.700 0.300 0.000 2.370 44 S HA -0.147 4.328 4.470 0.009 0.000 0.226 44 S C 2.104 176.857 174.600 0.255 0.000 1.033 44 S CA 1.145 59.531 58.200 0.309 0.000 1.011 44 S CB -0.276 63.070 63.200 0.243 0.000 0.852 44 S HN 0.058 nan 8.310 nan 0.000 0.457 45 V N 0.926 120.950 119.914 0.184 0.000 2.343 45 V HA -0.127 3.998 4.120 0.009 0.000 0.247 45 V C 2.060 178.228 176.094 0.123 0.000 1.051 45 V CA 2.123 64.504 62.300 0.136 0.000 1.036 45 V CB -1.074 30.808 31.823 0.099 0.000 0.654 45 V HN 0.714 nan 8.190 nan 0.000 0.451 46 Y N 0.348 120.633 120.300 -0.025 0.000 2.081 46 Y HA -0.332 4.224 4.550 0.010 0.000 0.280 46 Y C 2.393 178.209 175.900 -0.140 0.000 1.163 46 Y CA 2.026 60.040 58.100 -0.144 0.000 1.135 46 Y CB -0.561 37.717 38.460 -0.304 0.000 0.970 46 Y HN 0.300 nan 8.280 nan 0.000 0.498 47 Y N -0.656 119.682 120.300 0.063 0.000 2.242 47 Y HA -0.178 4.376 4.550 0.007 0.000 0.291 47 Y C 2.313 178.217 175.900 0.006 0.000 1.137 47 Y CA 1.309 59.393 58.100 -0.027 0.000 1.181 47 Y CB -0.928 37.607 38.460 0.125 0.000 0.989 47 Y HN 0.293 nan 8.280 nan 0.000 0.527 48 L N 0.618 121.972 121.223 0.218 0.000 2.012 48 L HA -0.220 4.126 4.340 0.009 0.000 0.210 48 L C 1.977 178.923 176.870 0.127 0.000 1.073 48 L CA 1.961 56.927 54.840 0.210 0.000 0.748 48 L CB -0.681 41.470 42.059 0.153 0.000 0.891 48 L HN 0.207 nan 8.230 nan 0.000 0.431 49 E N -0.591 119.626 120.200 0.028 0.000 2.150 49 E HA -0.215 4.141 4.350 0.009 0.000 0.193 49 E C 1.943 178.504 176.600 -0.065 0.000 0.985 49 E CA 1.035 57.427 56.400 -0.015 0.000 0.814 49 E CB -0.085 29.595 29.700 -0.034 0.000 0.752 49 E HN 0.508 nan 8.360 nan 0.000 0.466 50 K N -0.507 119.804 120.400 -0.149 0.000 2.486 50 K HA 0.005 4.330 4.320 0.009 0.000 0.194 50 K C 0.977 177.522 176.600 -0.091 0.000 1.033 50 K CA 0.477 56.663 56.287 -0.168 0.000 1.004 50 K CB 0.420 32.729 32.500 -0.319 0.000 0.798 50 K HN 0.248 nan 8.250 nan 0.000 0.495 51 G N 2.267 111.036 108.800 -0.052 0.000 2.143 51 G HA2 -0.237 3.728 3.960 0.009 0.000 0.249 51 G HA3 -0.237 3.728 3.960 0.009 0.000 0.249 51 G C -0.273 174.470 174.900 -0.261 0.000 0.981 51 G CA 0.253 45.248 45.100 -0.176 0.000 0.665 51 G HN 0.386 nan 8.290 nan 0.000 0.528 52 D N -0.019 120.359 120.400 -0.036 0.000 2.563 52 D HA 0.375 5.020 4.640 0.009 0.000 0.222 52 D C 1.412 177.790 176.300 0.130 0.000 1.145 52 D CA -0.498 53.514 54.000 0.020 0.000 1.001 52 D CB -0.484 40.389 40.800 0.120 0.000 1.049 52 D HN 0.579 nan 8.370 nan 0.000 0.515 53 H N 2.144 121.245 119.070 0.053 0.000 2.389 53 H HA -0.064 4.497 4.556 0.008 0.000 0.299 53 H C 1.794 177.174 175.328 0.087 0.000 1.081 53 H CA 0.324 56.409 56.048 0.062 0.000 1.345 53 H CB 0.761 30.533 29.762 0.016 0.000 1.393 53 H HN 0.378 nan 8.280 nan 0.000 0.520 54 I N 0.724 121.397 120.570 0.171 0.000 2.142 54 I HA -0.227 3.949 4.170 0.009 0.000 0.240 54 I C 2.204 178.388 176.117 0.112 0.000 1.078 54 I CA 1.430 62.813 61.300 0.138 0.000 1.343 54 I CB -0.960 37.081 38.000 0.068 0.000 1.046 54 I HN 0.295 nan 8.210 nan 0.000 0.405 55 T N 0.137 114.690 114.554 -0.002 0.000 2.746 55 T HA -0.159 4.197 4.350 0.009 0.000 0.267 55 T C 2.142 176.828 174.700 -0.023 0.000 1.039 55 T CA 1.800 63.805 62.100 -0.158 0.000 1.142 55 T CB -0.274 68.253 68.868 -0.569 0.000 0.866 55 T HN 0.308 nan 8.240 nan 0.000 0.444 56 S N 0.605 116.390 115.700 0.141 0.000 2.359 56 S HA -0.135 4.341 4.470 0.009 0.000 0.224 56 S C 1.771 176.539 174.600 0.279 0.000 1.035 56 S CA 1.077 59.444 58.200 0.278 0.000 1.018 56 S CB -0.572 62.818 63.200 0.315 0.000 0.876 56 S HN 0.414 nan 8.310 nan 0.000 0.448 57 F N 2.276 122.286 119.950 0.099 0.000 2.134 57 F HA 0.115 4.649 4.527 0.011 0.000 0.299 57 F C 2.334 178.187 175.800 0.088 0.000 1.097 57 F CA 1.343 59.392 58.000 0.081 0.000 1.264 57 F CB -1.185 37.847 39.000 0.053 0.000 1.001 57 F HN 0.281 nan 8.300 nan 0.000 0.479 58 G N -0.631 108.198 108.800 0.047 0.000 2.440 58 G HA2 -0.300 3.665 3.960 0.009 0.000 0.218 58 G HA3 -0.300 3.665 3.960 0.009 0.000 0.218 58 G C 1.838 176.741 174.900 0.004 0.000 1.154 58 G CA 1.200 46.269 45.100 -0.052 0.000 0.767 58 G HN 0.505 nan 8.290 nan 0.000 0.552 59 C N -0.253 119.112 119.300 0.109 0.000 2.432 59 C HA 0.031 4.496 4.460 0.009 0.000 0.277 59 C C 2.635 177.764 174.990 0.232 0.000 1.249 59 C CA 0.648 59.817 59.018 0.251 0.000 1.725 59 C CB -0.766 27.184 27.740 0.350 0.000 2.028 59 C HN 0.472 nan 8.230 nan 0.000 0.477 60 I N 1.749 122.416 120.570 0.161 0.000 2.439 60 I HA -0.111 4.064 4.170 0.009 0.000 0.251 60 I C 2.625 178.821 176.117 0.133 0.000 1.139 60 I CA 2.183 63.580 61.300 0.161 0.000 1.438 60 I CB -0.600 37.518 38.000 0.196 0.000 1.085 60 I HN 0.471 nan 8.210 nan 0.000 0.427 61 T N -2.110 112.405 114.554 -0.065 0.000 2.857 61 T HA -0.245 4.110 4.350 0.009 0.000 0.266 61 T C 2.037 176.733 174.700 -0.007 0.000 1.048 61 T CA 1.445 63.474 62.100 -0.118 0.000 1.139 61 T CB -1.121 67.490 68.868 -0.428 0.000 0.874 61 T HN 0.423 nan 8.240 nan 0.000 0.455 62 Y N 2.637 122.861 120.300 -0.127 0.000 2.128 62 Y HA 0.047 4.602 4.550 0.008 0.000 0.284 62 Y C 2.776 178.599 175.900 -0.129 0.000 1.154 62 Y CA 1.031 59.032 58.100 -0.166 0.000 1.149 62 Y CB -0.960 37.325 38.460 -0.292 0.000 0.976 62 Y HN 0.296 nan 8.280 nan 0.000 0.505 63 A N -0.254 122.535 122.820 -0.051 0.000 1.908 63 A HA -0.243 4.082 4.320 0.009 0.000 0.218 63 A C 2.118 179.588 177.584 -0.190 0.000 1.181 63 A CA 1.948 53.914 52.037 -0.118 0.000 0.627 63 A CB -1.181 17.822 19.000 0.006 0.000 0.818 63 A HN 0.694 nan 8.150 nan 0.000 0.445 64 H N -0.767 118.243 119.070 -0.100 0.000 2.387 64 H HA -0.122 4.440 4.556 0.010 0.000 0.299 64 H C 2.485 177.737 175.328 -0.127 0.000 1.090 64 H CA 1.471 57.464 56.048 -0.091 0.000 1.332 64 H CB -0.519 29.202 29.762 -0.070 0.000 1.386 64 H HN 0.527 nan 8.280 nan 0.000 0.516 65 G N 0.882 109.641 108.800 -0.069 0.000 2.421 65 G HA2 -0.198 3.767 3.960 0.009 0.000 0.216 65 G HA3 -0.198 3.767 3.960 0.009 0.000 0.216 65 G C 1.976 176.764 174.900 -0.188 0.000 1.171 65 G CA 0.583 45.603 45.100 -0.134 0.000 0.775 65 G HN 0.244 nan 8.290 nan 0.000 0.543 66 L N -0.116 120.921 121.223 -0.310 0.000 2.012 66 L HA -0.070 4.276 4.340 0.009 0.000 0.210 66 L C 2.950 179.735 176.870 -0.142 0.000 1.073 66 L CA 0.835 55.516 54.840 -0.265 0.000 0.748 66 L CB -0.411 41.452 42.059 -0.326 0.000 0.891 66 L HN 0.180 nan 8.230 nan 0.000 0.431 67 L N -0.752 120.394 121.223 -0.128 0.000 2.072 67 L HA -0.187 4.158 4.340 0.009 0.000 0.205 67 L C 2.185 179.032 176.870 -0.039 0.000 1.079 67 L CA 1.004 55.794 54.840 -0.082 0.000 0.752 67 L CB -0.634 41.360 42.059 -0.109 0.000 0.906 67 L HN 0.291 nan 8.230 nan 0.000 0.436 68 D N -0.274 120.111 120.400 -0.025 0.000 2.178 68 D HA -0.144 4.501 4.640 0.009 0.000 0.201 68 D C 2.364 178.662 176.300 -0.004 0.000 0.980 68 D CA 1.501 55.503 54.000 0.003 0.000 0.842 68 D CB -0.026 40.784 40.800 0.017 0.000 0.948 68 D HN 0.318 nan 8.370 nan 0.000 0.472 69 S N 0.510 116.196 115.700 -0.024 0.000 2.359 69 S HA -0.158 4.317 4.470 0.009 0.000 0.224 69 S C 2.220 176.828 174.600 0.014 0.000 1.035 69 S CA 0.816 59.006 58.200 -0.017 0.000 1.018 69 S CB -0.793 62.384 63.200 -0.038 0.000 0.876 69 S HN 0.275 nan 8.310 nan 0.000 0.448 70 L N 0.863 122.102 121.223 0.026 0.000 2.046 70 L HA -0.034 4.311 4.340 0.009 0.000 0.208 70 L C 3.157 180.108 176.870 0.136 0.000 1.077 70 L CA 1.477 56.376 54.840 0.099 0.000 0.747 70 L CB -0.555 41.541 42.059 0.062 0.000 0.896 70 L HN 0.300 nan 8.230 nan 0.000 0.432 71 R N -0.552 119.985 120.500 0.062 0.000 2.096 71 R HA -0.123 4.222 4.340 0.009 0.000 0.235 71 R C 2.358 178.699 176.300 0.067 0.000 1.127 71 R CA 1.212 57.348 56.100 0.059 0.000 0.968 71 R CB -0.218 30.100 30.300 0.030 0.000 0.861 71 R HN 0.311 nan 8.270 nan 0.000 0.440 72 M N 0.356 119.982 119.600 0.043 0.000 2.099 72 M HA -0.111 4.374 4.480 0.009 0.000 0.262 72 M C 2.309 178.617 176.300 0.015 0.000 1.067 72 M CA 1.527 56.841 55.300 0.024 0.000 1.124 72 M CB -0.495 32.109 32.600 0.007 0.000 1.353 72 M HN 0.180 nan 8.290 nan 0.000 0.410 73 L N -1.186 120.044 121.223 0.011 0.000 2.141 73 L HA -0.201 4.145 4.340 0.009 0.000 0.209 73 L C 2.090 178.869 176.870 -0.153 0.000 1.094 73 L CA 0.904 55.704 54.840 -0.066 0.000 0.763 73 L CB -0.783 41.228 42.059 -0.080 0.000 0.908 73 L HN 0.400 nan 8.230 nan 0.000 0.437 74 H N 0.511 119.575 119.070 -0.010 0.000 2.526 74 H HA 0.162 4.719 4.556 0.001 0.000 0.274 74 H C 0.359 175.683 175.328 -0.006 0.000 0.999 74 H CA -0.044 56.000 56.048 -0.007 0.000 1.157 74 H CB 0.351 30.109 29.762 -0.008 0.000 1.407 74 H HN 0.236 nan 8.280 nan 0.000 0.568 75 R N -0.137 120.402 120.500 0.065 0.000 3.651 75 R HA -0.177 4.168 4.340 0.009 0.000 0.292 75 R C 0.875 177.202 176.300 0.046 0.000 1.161 75 R CA 0.453 56.576 56.100 0.037 0.000 0.787 75 R CB -2.236 28.074 30.300 0.017 0.000 1.249 75 R HN 0.349 nan 8.270 nan 0.000 0.476 76 I N 0.520 121.125 120.570 0.059 0.000 2.500 76 I HA -0.042 4.134 4.170 0.009 0.000 0.252 76 I C 1.516 177.650 176.117 0.028 0.000 1.142 76 I CA 1.116 62.440 61.300 0.040 0.000 1.451 76 I CB 0.048 38.070 38.000 0.037 0.000 1.093 76 I HN 0.262 nan 8.210 nan 0.000 0.430 77 I N -1.289 119.297 120.570 0.028 0.000 3.002 77 I HA 0.551 4.726 4.170 0.009 0.000 0.310 77 I C -0.643 175.482 176.117 0.015 0.000 1.087 77 I CA -0.721 60.590 61.300 0.019 0.000 1.017 77 I CB 2.154 40.165 38.000 0.019 0.000 1.226 77 I HN -0.003 nan 8.210 nan 0.000 0.443 78 E N 0.000 120.206 120.200 0.010 0.000 2.725 78 E HA 0.000 4.355 4.350 0.009 0.000 0.291 78 E CA 0.000 56.403 56.400 0.005 0.000 0.976 78 E CB 0.000 29.702 29.700 0.004 0.000 0.812 78 E HN 0.000 nan 8.360 nan 0.000 0.440