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 2ein_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.618 176.600 0.030 0.000 0.988 7 K CA 0.000 56.301 56.287 0.023 0.000 0.838 7 K CB 0.000 32.508 32.500 0.013 0.000 1.064 8 I N 0.631 121.221 120.570 0.033 0.000 5.538 8 I HA -0.304 3.866 4.170 0.000 0.000 0.130 8 I C 0.277 176.441 176.117 0.078 0.000 1.814 8 I CA 1.394 62.714 61.300 0.033 0.000 2.037 8 I CB -0.611 37.389 38.000 0.000 0.000 3.356 8 I HN 0.600 nan 8.210 nan 0.000 0.169 9 K N 0.505 120.967 120.400 0.104 0.000 3.336 9 K HA 0.550 4.870 4.320 0.000 0.000 0.260 9 K C 1.011 177.706 176.600 0.159 0.000 1.053 9 K CA 0.694 57.083 56.287 0.170 0.000 1.662 9 K CB 0.056 32.633 32.500 0.128 0.000 2.392 9 K HN 0.246 nan 8.250 nan 0.000 0.748 10 N N -1.142 117.649 118.700 0.153 0.000 3.006 10 N HA -0.219 4.521 4.740 0.000 0.000 0.246 10 N C -1.735 173.873 175.510 0.164 0.000 1.128 10 N CA 0.314 53.438 53.050 0.124 0.000 0.697 10 N CB -1.841 36.697 38.487 0.084 0.000 1.057 10 N HN 0.450 nan 8.380 nan 0.000 0.557 11 Y N 1.372 121.700 120.300 0.047 0.000 2.650 11 Y HA 0.040 4.590 4.550 0.000 0.000 0.331 11 Y C 1.676 177.572 175.900 -0.006 0.000 1.165 11 Y CA 0.893 59.008 58.100 0.025 0.000 1.473 11 Y CB 0.537 38.975 38.460 -0.035 0.000 1.224 11 Y HN 0.246 nan 8.280 nan 0.000 0.533 12 Q N 2.889 122.516 119.800 -0.288 0.000 2.159 12 Q HA 0.078 4.418 4.340 0.000 0.000 0.194 12 Q C 0.122 175.818 176.000 -0.507 0.000 0.968 12 Q CA 1.149 56.794 55.803 -0.263 0.000 0.837 12 Q CB 0.589 29.228 28.738 -0.165 0.000 0.920 12 Q HN 0.670 nan 8.270 nan 0.000 0.485 13 T N -1.183 112.883 114.554 -0.813 0.000 2.893 13 T HA 0.455 4.805 4.350 0.000 0.000 0.337 13 T C -1.839 172.453 174.700 -0.679 0.000 1.587 13 T CA -0.200 61.434 62.100 -0.776 0.000 1.066 13 T CB 1.269 69.963 68.868 -0.289 0.000 1.414 13 T HN 0.234 nan 8.240 nan 0.000 0.488 14 A N 5.135 127.740 122.820 -0.359 0.000 2.573 14 A HA 0.458 4.778 4.320 0.000 0.000 0.250 14 A C -1.696 175.910 177.584 0.036 0.000 1.049 14 A CA -0.221 51.798 52.037 -0.030 0.000 0.767 14 A CB -0.588 18.463 19.000 0.086 0.000 0.965 14 A HN 0.655 nan 8.150 nan 0.000 0.514 15 P HA 0.262 nan 4.420 nan 0.000 0.289 15 P C -0.150 177.300 177.300 0.249 0.000 1.299 15 P CA -0.595 62.623 63.100 0.195 0.000 0.766 15 P CB 0.385 32.237 31.700 0.253 0.000 1.226 16 F N 0.818 120.848 119.950 0.133 0.000 2.543 16 F HA 0.146 4.673 4.527 0.000 0.000 0.375 16 F C 0.177 176.085 175.800 0.179 0.000 1.075 16 F CA 0.008 58.092 58.000 0.141 0.000 1.225 16 F CB 0.129 39.190 39.000 0.101 0.000 1.099 16 F HN 0.072 nan 8.300 nan 0.000 0.561 17 D N 3.987 124.035 120.400 -0.587 0.000 2.349 17 D HA 0.109 4.749 4.640 0.000 0.000 0.232 17 D C 0.819 176.508 176.300 -1.018 0.000 1.071 17 D CA -0.110 53.605 54.000 -0.474 0.000 0.832 17 D CB 1.737 42.596 40.800 0.100 0.000 1.086 17 D HN 0.596 nan 8.370 nan 0.000 0.504 18 S N 3.676 118.858 115.700 -0.863 0.000 2.500 18 S HA -0.122 4.348 4.470 0.000 0.000 0.239 18 S C 1.372 175.782 174.600 -0.317 0.000 0.989 18 S CA 0.589 58.480 58.200 -0.515 0.000 0.951 18 S CB -0.068 63.071 63.200 -0.102 0.000 0.759 18 S HN 0.494 nan 8.310 nan 0.000 0.523 19 R N -0.308 119.929 120.500 -0.439 0.000 2.297 19 R HA 0.267 4.607 4.340 0.000 0.000 0.197 19 R C -0.652 174.983 176.300 -1.108 0.000 0.943 19 R CA 0.421 56.096 56.100 -0.709 0.000 1.038 19 R CB 0.015 29.791 30.300 -0.873 0.000 0.957 19 R HN 0.516 nan 8.270 nan 0.000 0.484 20 F N 0.099 120.020 119.950 -0.049 0.000 2.971 20 F HA 0.276 4.803 4.527 0.000 0.000 0.373 20 F C -2.041 173.808 175.800 0.082 0.000 1.288 20 F CA -1.705 56.315 58.000 0.033 0.000 1.204 20 F CB 1.878 40.913 39.000 0.058 0.000 1.852 20 F HN -0.163 nan 8.300 nan 0.000 0.624 21 P HA 0.109 nan 4.420 nan 0.000 0.261 21 P C -0.259 177.215 177.300 0.291 0.000 1.268 21 P CA 0.455 63.809 63.100 0.423 0.000 0.833 21 P CB 0.450 32.401 31.700 0.419 0.000 1.231 22 N N -0.117 118.721 118.700 0.230 0.000 2.502 22 N HA 0.170 4.910 4.740 0.000 0.000 0.280 22 N C 1.235 176.841 175.510 0.160 0.000 1.223 22 N CA -0.549 52.602 53.050 0.169 0.000 0.966 22 N CB 0.757 39.326 38.487 0.137 0.000 1.203 22 N HN -0.067 nan 8.380 nan 0.000 0.565 23 Q N -0.153 119.719 119.800 0.119 0.000 2.234 23 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 23 Q C 0.050 176.116 176.000 0.110 0.000 0.980 23 Q CA 0.958 56.823 55.803 0.103 0.000 0.869 23 Q CB -0.066 28.718 28.738 0.076 0.000 0.912 23 Q HN 0.369 nan 8.270 nan 0.000 0.436 24 N N 0.856 119.629 118.700 0.121 0.000 2.411 24 N HA -0.039 4.701 4.740 0.000 0.000 0.259 24 N C 0.022 175.623 175.510 0.151 0.000 1.103 24 N CA 0.348 53.474 53.050 0.127 0.000 0.954 24 N CB 0.981 39.539 38.487 0.118 0.000 1.085 24 N HN 0.051 nan 8.380 nan 0.000 0.485 25 Q N 2.036 121.916 119.800 0.134 0.000 2.217 25 Q HA 0.101 4.441 4.340 0.000 0.000 0.217 25 Q C 1.029 177.088 176.000 0.099 0.000 0.844 25 Q CA 0.124 55.988 55.803 0.102 0.000 0.957 25 Q CB 0.148 28.938 28.738 0.086 0.000 1.127 25 Q HN 0.638 nan 8.270 nan 0.000 0.503 26 T N 1.021 115.684 114.554 0.183 0.000 2.685 26 T HA -0.246 4.104 4.350 0.000 0.000 0.268 26 T C 1.863 176.690 174.700 0.212 0.000 1.034 26 T CA 1.958 64.233 62.100 0.293 0.000 1.149 26 T CB 0.022 69.020 68.868 0.217 0.000 0.860 26 T HN 0.160 nan 8.240 nan 0.000 0.449 27 R N 1.420 121.965 120.500 0.075 0.000 2.073 27 R HA 0.016 4.356 4.340 0.000 0.000 0.229 27 R C 2.373 178.465 176.300 -0.346 0.000 1.120 27 R CA 1.195 57.317 56.100 0.036 0.000 0.967 27 R CB -0.669 29.756 30.300 0.210 0.000 0.862 27 R HN 0.257 nan 8.270 nan 0.000 0.436 28 N N 0.386 118.538 118.700 -0.913 0.000 2.021 28 N HA -0.237 4.503 4.740 0.000 0.000 0.198 28 N C 1.857 177.202 175.510 -0.275 0.000 1.041 28 N CA 1.841 54.194 53.050 -1.162 0.000 0.862 28 N CB -0.949 37.164 38.487 -0.624 0.000 1.048 28 N HN 0.416 nan 8.380 nan 0.000 0.427 29 c N 1.172 119.781 118.600 0.016 0.000 2.396 29 c HA -0.146 4.424 4.570 0.000 0.000 0.281 29 c C 2.638 176.944 174.090 0.359 0.000 1.208 29 c CA 1.555 58.041 56.329 0.261 0.000 1.754 29 c CB -1.966 40.780 42.510 0.393 0.000 2.044 29 c HN 0.693 nan 8.230 nan 0.000 0.449 30 W N 1.226 122.645 121.300 0.199 0.000 2.290 30 W HA -0.293 4.367 4.660 0.000 0.000 0.311 30 W C 2.342 178.857 176.519 -0.006 0.000 1.238 30 W CA 2.390 59.749 57.345 0.023 0.000 1.255 30 W CB -0.860 28.554 29.460 -0.077 0.000 1.145 30 W HN 0.587 nan 8.180 nan 0.000 0.506 31 Q N 0.982 120.823 119.800 0.068 0.000 1.993 31 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 31 Q C 2.005 177.965 176.000 -0.067 0.000 0.984 31 Q CA 2.442 58.233 55.803 -0.019 0.000 0.837 31 Q CB -1.185 27.638 28.738 0.141 0.000 0.902 31 Q HN 0.245 nan 8.270 nan 0.000 0.423 32 N N -0.763 117.967 118.700 0.050 0.000 2.149 32 N HA -0.201 4.539 4.740 0.000 0.000 0.188 32 N C 1.681 177.257 175.510 0.110 0.000 1.019 32 N CA 1.430 54.551 53.050 0.118 0.000 0.857 32 N CB -0.378 38.266 38.487 0.262 0.000 0.997 32 N HN 0.412 nan 8.380 nan 0.000 0.426 33 Y N 1.554 121.797 120.300 -0.094 0.000 2.293 33 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 33 Y C 2.257 177.976 175.900 -0.302 0.000 1.137 33 Y CA 1.041 58.924 58.100 -0.362 0.000 1.202 33 Y CB -0.181 38.096 38.460 -0.305 0.000 0.990 33 Y HN -0.037 nan 8.280 nan 0.000 0.537 34 L N -0.316 120.758 121.223 -0.250 0.000 2.044 34 L HA -0.183 4.157 4.340 0.000 0.000 0.205 34 L C 2.112 178.835 176.870 -0.244 0.000 1.075 34 L CA 1.281 55.923 54.840 -0.330 0.000 0.747 34 L CB -0.561 41.194 42.059 -0.507 0.000 0.903 34 L HN 0.196 nan 8.230 nan 0.000 0.435 35 D N -0.113 120.120 120.400 -0.279 0.000 2.116 35 D HA -0.264 4.376 4.640 0.000 0.000 0.193 35 D C 1.829 177.973 176.300 -0.261 0.000 0.998 35 D CA 1.542 55.280 54.000 -0.435 0.000 0.836 35 D CB -0.246 39.988 40.800 -0.943 0.000 0.951 35 D HN 0.213 nan 8.370 nan 0.000 0.449 36 F N 1.511 121.369 119.950 -0.153 0.000 2.014 36 F HA -0.197 4.330 4.527 0.000 0.000 0.295 36 F C 2.372 178.106 175.800 -0.110 0.000 1.145 36 F CA 1.740 59.772 58.000 0.053 0.000 1.178 36 F CB -0.785 38.270 39.000 0.091 0.000 0.972 36 F HN -0.025 nan 8.300 nan 0.000 0.476 37 H N -0.202 118.607 119.070 -0.435 0.000 2.518 37 H HA -0.072 4.484 4.556 0.000 0.000 0.294 37 H C 2.224 177.323 175.328 -0.382 0.000 1.083 37 H CA 1.653 57.393 56.048 -0.513 0.000 1.264 37 H CB -0.236 29.250 29.762 -0.459 0.000 1.370 37 H HN 0.303 nan 8.280 nan 0.000 0.560 38 R N -0.973 119.407 120.500 -0.201 0.000 2.057 38 R HA -0.030 4.310 4.340 0.000 0.000 0.224 38 R C 2.509 178.714 176.300 -0.158 0.000 1.136 38 R CA 1.065 57.076 56.100 -0.148 0.000 0.968 38 R CB -0.634 29.593 30.300 -0.121 0.000 0.863 38 R HN 0.363 nan 8.270 nan 0.000 0.433 39 c N 1.514 120.021 118.600 -0.154 0.000 2.425 39 c HA -0.100 4.470 4.570 0.000 0.000 0.277 39 c C 2.534 176.499 174.090 -0.208 0.000 1.280 39 c CA 1.061 57.333 56.329 -0.094 0.000 1.744 39 c CB -0.695 41.865 42.510 0.083 0.000 1.989 39 c HN 0.516 nan 8.230 nan 0.000 0.491 40 E N 0.477 120.415 120.200 -0.438 0.000 2.072 40 E HA -0.271 4.079 4.350 0.000 0.000 0.191 40 E C 2.244 178.683 176.600 -0.267 0.000 0.985 40 E CA 1.381 57.486 56.400 -0.490 0.000 0.801 40 E CB -0.314 28.826 29.700 -0.933 0.000 0.750 40 E HN 0.744 nan 8.360 nan 0.000 0.452 41 K N -0.073 120.196 120.400 -0.218 0.000 2.211 41 K HA -0.058 4.262 4.320 0.000 0.000 0.203 41 K C 1.864 178.409 176.600 -0.091 0.000 1.050 41 K CA 0.928 57.138 56.287 -0.127 0.000 0.945 41 K CB -0.040 32.403 32.500 -0.096 0.000 0.732 41 K HN 0.136 nan 8.250 nan 0.000 0.451 42 A N 0.965 123.729 122.820 -0.092 0.000 1.897 42 A HA -0.074 4.246 4.320 0.000 0.000 0.215 42 A C 2.047 179.598 177.584 -0.054 0.000 1.181 42 A CA 1.039 53.039 52.037 -0.060 0.000 0.620 42 A CB -0.257 18.713 19.000 -0.049 0.000 0.821 42 A HN 0.247 nan 8.150 nan 0.000 0.443 43 M N -0.305 119.254 119.600 -0.068 0.000 2.200 43 M HA -0.058 4.422 4.480 0.000 0.000 0.265 43 M C 2.043 178.313 176.300 -0.050 0.000 1.066 43 M CA 1.741 57.008 55.300 -0.054 0.000 1.127 43 M CB -2.002 30.563 32.600 -0.059 0.000 1.379 43 M HN 0.361 nan 8.290 nan 0.000 0.420 44 T N 1.201 115.718 114.554 -0.063 0.000 2.867 44 T HA 0.025 4.375 4.350 0.000 0.000 0.268 44 T C 1.946 176.624 174.700 -0.037 0.000 1.057 44 T CA 1.376 63.447 62.100 -0.049 0.000 1.136 44 T CB -0.147 68.686 68.868 -0.059 0.000 0.874 44 T HN 0.451 nan 8.240 nan 0.000 0.466 45 A N 2.044 124.841 122.820 -0.039 0.000 1.835 45 A HA 0.018 4.338 4.320 0.000 0.000 0.213 45 A C 1.979 179.549 177.584 -0.023 0.000 1.210 45 A CA 0.798 52.818 52.037 -0.029 0.000 0.605 45 A CB -0.183 18.799 19.000 -0.030 0.000 0.860 45 A HN 0.241 nan 8.150 nan 0.000 0.447 46 K N 0.117 120.503 120.400 -0.023 0.000 2.569 46 K HA 0.146 4.466 4.320 0.000 0.000 0.193 46 K C 0.503 177.093 176.600 -0.016 0.000 1.026 46 K CA 0.623 56.899 56.287 -0.018 0.000 1.093 46 K CB -0.792 31.698 32.500 -0.017 0.000 0.849 46 K HN 0.792 nan 8.250 nan 0.000 0.509 47 G N 1.111 109.900 108.800 -0.017 0.000 2.460 47 G HA2 -0.154 3.806 3.960 0.000 0.000 0.259 47 G HA3 -0.154 3.806 3.960 0.000 0.000 0.259 47 G C 0.095 174.987 174.900 -0.015 0.000 0.959 47 G CA 0.069 45.161 45.100 -0.015 0.000 1.330 47 G HN 0.558 nan 8.290 nan 0.000 0.451 48 G N 0.077 108.866 108.800 -0.017 0.000 2.606 48 G HA2 0.644 4.604 3.960 0.000 0.000 0.300 48 G HA3 0.644 4.604 3.960 0.000 0.000 0.300 48 G C -1.689 173.201 174.900 -0.017 0.000 1.360 48 G CA 0.007 45.098 45.100 -0.016 0.000 0.783 48 G HN 0.551 nan 8.290 nan 0.000 0.484 49 D N -0.645 119.747 120.400 -0.013 0.000 2.193 49 D HA 0.421 5.061 4.640 0.000 0.000 0.244 49 D C 1.365 177.658 176.300 -0.011 0.000 1.064 49 D CA -0.482 53.512 54.000 -0.011 0.000 0.845 49 D CB 1.983 42.780 40.800 -0.005 0.000 1.148 49 D HN 0.085 nan 8.370 nan 0.000 0.464 50 V N 2.923 122.830 119.914 -0.012 0.000 3.330 50 V HA -0.166 3.954 4.120 0.000 0.000 0.273 50 V C 2.195 178.308 176.094 0.032 0.000 1.179 50 V CA 1.616 63.910 62.300 -0.009 0.000 1.174 50 V CB -1.096 30.719 31.823 -0.012 0.000 0.794 50 V HN 0.692 nan 8.190 nan 0.000 0.527 51 S N 0.952 116.665 115.700 0.022 0.000 2.442 51 S HA -0.149 4.321 4.470 0.000 0.000 0.236 51 S C 1.910 176.525 174.600 0.025 0.000 1.007 51 S CA 1.452 59.667 58.200 0.025 0.000 0.965 51 S CB -0.560 62.647 63.200 0.011 0.000 0.773 51 S HN 0.642 nan 8.310 nan 0.000 0.504 52 V N -0.717 119.208 119.914 0.017 0.000 2.591 52 V HA 0.039 4.159 4.120 0.000 0.000 0.249 52 V C 2.122 178.222 176.094 0.011 0.000 1.053 52 V CA 0.874 63.178 62.300 0.006 0.000 1.068 52 V CB -1.693 30.129 31.823 -0.001 0.000 0.689 52 V HN 0.644 nan 8.190 nan 0.000 0.462 53 c N 0.980 119.616 118.600 0.059 0.000 2.551 53 c HA 0.215 4.785 4.570 0.000 0.000 0.284 53 c C 2.337 176.585 174.090 0.262 0.000 1.329 53 c CA 0.433 56.855 56.329 0.155 0.000 1.683 53 c CB -1.384 41.183 42.510 0.095 0.000 1.730 53 c HN 0.723 nan 8.230 nan 0.000 0.591 54 E N 1.491 121.762 120.200 0.118 0.000 2.038 54 E HA -0.206 4.144 4.350 0.000 0.000 0.195 54 E C 1.972 178.544 176.600 -0.047 0.000 1.000 54 E CA 1.538 57.962 56.400 0.039 0.000 0.803 54 E CB -0.444 29.257 29.700 0.002 0.000 0.750 54 E HN 0.725 nan 8.360 nan 0.000 0.448 55 W N 0.638 121.800 121.300 -0.231 0.000 2.283 55 W HA -0.376 4.284 4.660 0.000 0.000 0.335 55 W C 1.834 178.256 176.519 -0.161 0.000 1.313 55 W CA 2.405 59.585 57.345 -0.275 0.000 1.263 55 W CB -1.032 28.190 29.460 -0.396 0.000 1.141 55 W HN 0.265 nan 8.180 nan 0.000 0.468 56 Y N -0.100 120.278 120.300 0.130 0.000 2.165 56 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 56 Y C 2.904 178.807 175.900 0.004 0.000 1.155 56 Y CA 1.786 59.958 58.100 0.119 0.000 1.164 56 Y CB -1.021 37.657 38.460 0.363 0.000 0.978 56 Y HN -0.023 nan 8.280 nan 0.000 0.513 57 R N 0.571 121.052 120.500 -0.032 0.000 2.083 57 R HA -0.174 4.166 4.340 0.000 0.000 0.237 57 R C 2.336 178.240 176.300 -0.659 0.000 1.137 57 R CA 1.272 57.038 56.100 -0.556 0.000 0.951 57 R CB -0.017 29.757 30.300 -0.878 0.000 0.851 57 R HN 0.180 nan 8.270 nan 0.000 0.434 58 R N 0.087 120.200 120.500 -0.646 0.000 2.070 58 R HA -0.086 4.254 4.340 0.000 0.000 0.233 58 R C 2.337 178.285 176.300 -0.587 0.000 1.137 58 R CA 1.237 56.836 56.100 -0.836 0.000 0.945 58 R CB -1.067 28.319 30.300 -1.524 0.000 0.845 58 R HN 0.165 nan 8.270 nan 0.000 0.430 59 V N 1.434 121.039 119.914 -0.515 0.000 2.233 59 V HA -0.302 3.818 4.120 0.000 0.000 0.247 59 V C 2.354 178.463 176.094 0.024 0.000 1.050 59 V CA 2.201 64.409 62.300 -0.154 0.000 1.010 59 V CB -0.957 30.755 31.823 -0.186 0.000 0.637 59 V HN 0.367 nan 8.190 nan 0.000 0.444 60 Y N 1.056 121.351 120.300 -0.009 0.000 2.165 60 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 60 Y C 2.353 178.298 175.900 0.076 0.000 1.155 60 Y CA 1.646 59.808 58.100 0.102 0.000 1.164 60 Y CB -0.762 37.816 38.460 0.196 0.000 0.978 60 Y HN 0.052 nan 8.280 nan 0.000 0.513 61 K N 0.405 120.506 120.400 -0.498 0.000 2.026 61 K HA -0.143 4.177 4.320 0.000 0.000 0.208 61 K C 2.325 178.829 176.600 -0.160 0.000 1.048 61 K CA 1.564 57.567 56.287 -0.473 0.000 0.929 61 K CB -0.331 31.806 32.500 -0.604 0.000 0.713 61 K HN 0.423 nan 8.250 nan 0.000 0.439 62 S N 1.329 116.976 115.700 -0.089 0.000 2.368 62 S HA -0.094 4.376 4.470 0.000 0.000 0.225 62 S C 1.992 176.586 174.600 -0.009 0.000 1.030 62 S CA 1.137 59.331 58.200 -0.009 0.000 0.999 62 S CB -0.112 63.134 63.200 0.076 0.000 0.844 62 S HN 0.203 nan 8.310 nan 0.000 0.459 63 L N 0.376 121.616 121.223 0.029 0.000 2.168 63 L HA 0.096 4.436 4.340 0.000 0.000 0.203 63 L C 0.690 177.554 176.870 -0.010 0.000 1.078 63 L CA 0.065 54.921 54.840 0.027 0.000 0.780 63 L CB -0.426 41.682 42.059 0.082 0.000 0.939 63 L HN 0.253 nan 8.230 nan 0.000 0.451 64 c N 1.470 120.119 118.600 0.083 0.000 2.585 64 c HA 0.265 4.835 4.570 0.000 0.000 0.406 64 c C -1.859 172.134 174.090 -0.160 0.000 1.312 64 c CA -1.386 54.965 56.329 0.036 0.000 1.924 64 c CB -0.382 42.338 42.510 0.351 0.000 2.578 64 c HN 0.084 nan 8.230 nan 0.000 0.580 65 P HA 0.110 nan 4.420 nan 0.000 0.264 65 P C 0.930 178.059 177.300 -0.284 0.000 1.193 65 P CA 0.275 63.056 63.100 -0.533 0.000 0.763 65 P CB 0.345 31.362 31.700 -1.137 0.000 0.810 66 I N 2.066 122.536 120.570 -0.167 0.000 2.143 66 I HA -0.400 3.770 4.170 0.000 0.000 0.245 66 I C 2.169 178.251 176.117 -0.057 0.000 1.068 66 I CA 2.455 63.711 61.300 -0.073 0.000 1.326 66 I CB -0.534 37.429 38.000 -0.063 0.000 1.028 66 I HN 0.423 nan 8.210 nan 0.000 0.412 67 S N -0.553 115.102 115.700 -0.076 0.000 2.399 67 S HA -0.190 4.280 4.470 0.000 0.000 0.231 67 S C 1.632 176.224 174.600 -0.013 0.000 1.022 67 S CA 0.714 58.902 58.200 -0.020 0.000 0.983 67 S CB -0.679 62.530 63.200 0.016 0.000 0.803 67 S HN 0.444 nan 8.310 nan 0.000 0.480 68 W N 2.039 123.093 121.300 -0.411 0.000 2.380 68 W HA 0.087 4.747 4.660 0.000 0.000 0.317 68 W C 2.632 178.552 176.519 -0.999 0.000 1.196 68 W CA -0.190 56.631 57.345 -0.873 0.000 1.307 68 W CB -1.432 27.416 29.460 -1.020 0.000 1.157 68 W HN 0.134 nan 8.180 nan 0.000 0.483 69 V N 0.378 120.115 119.914 -0.295 0.000 2.252 69 V HA -0.375 3.745 4.120 0.000 0.000 0.249 69 V C 2.494 178.633 176.094 0.075 0.000 1.056 69 V CA 2.514 64.829 62.300 0.024 0.000 1.022 69 V CB -1.803 30.203 31.823 0.306 0.000 0.641 69 V HN 0.287 nan 8.190 nan 0.000 0.445 70 S N -0.252 115.469 115.700 0.035 0.000 2.365 70 S HA -0.286 4.184 4.470 0.000 0.000 0.225 70 S C 2.039 176.661 174.600 0.037 0.000 1.039 70 S CA 2.668 60.897 58.200 0.050 0.000 1.033 70 S CB -0.585 62.628 63.200 0.022 0.000 0.887 70 S HN 0.726 nan 8.310 nan 0.000 0.447 71 T N 0.757 115.288 114.554 -0.038 0.000 2.737 71 T HA -0.072 4.278 4.350 0.000 0.000 0.265 71 T C 1.398 176.168 174.700 0.116 0.000 1.038 71 T CA 1.272 63.365 62.100 -0.013 0.000 1.144 71 T CB -0.452 68.356 68.868 -0.100 0.000 0.866 71 T HN 0.534 nan 8.240 nan 0.000 0.434 72 W N 2.087 123.414 121.300 0.046 0.000 2.363 72 W HA -0.008 4.652 4.660 0.000 0.000 0.296 72 W C 1.948 178.432 176.519 -0.058 0.000 1.212 72 W CA 0.188 57.552 57.345 0.032 0.000 1.260 72 W CB -1.059 28.262 29.460 -0.230 0.000 1.131 72 W HN 0.320 nan 8.180 nan 0.000 0.530 73 D N 0.075 120.608 120.400 0.222 0.000 2.097 73 D HA -0.147 4.493 4.640 0.000 0.000 0.197 73 D C 1.484 177.836 176.300 0.088 0.000 0.984 73 D CA 1.512 55.589 54.000 0.129 0.000 0.826 73 D CB -0.601 40.309 40.800 0.182 0.000 0.973 73 D HN 0.042 nan 8.370 nan 0.000 0.460 74 D N 0.288 120.750 120.400 0.104 0.000 2.221 74 D HA -0.118 4.522 4.640 0.000 0.000 0.204 74 D C 2.046 178.405 176.300 0.098 0.000 0.982 74 D CA 0.665 54.718 54.000 0.087 0.000 0.857 74 D CB -0.050 40.797 40.800 0.078 0.000 0.934 74 D HN 0.214 nan 8.370 nan 0.000 0.475 75 R N -0.163 120.422 120.500 0.142 0.000 2.112 75 R HA 0.185 4.525 4.340 0.000 0.000 0.216 75 R C 2.291 178.683 176.300 0.153 0.000 1.080 75 R CA 0.293 56.505 56.100 0.188 0.000 0.996 75 R CB 0.154 30.653 30.300 0.332 0.000 0.902 75 R HN 0.066 nan 8.270 nan 0.000 0.449 76 R N 0.264 120.781 120.500 0.029 0.000 2.148 76 R HA -0.029 4.311 4.340 0.000 0.000 0.227 76 R C 2.115 178.425 176.300 0.016 0.000 1.103 76 R CA 1.272 57.342 56.100 -0.049 0.000 0.983 76 R CB -0.148 29.986 30.300 -0.276 0.000 0.874 76 R HN 0.177 nan 8.270 nan 0.000 0.451 77 A N 1.021 123.859 122.820 0.030 0.000 1.874 77 A HA -0.153 4.167 4.320 0.000 0.000 0.214 77 A C 1.942 179.555 177.584 0.048 0.000 1.189 77 A CA 0.965 53.025 52.037 0.038 0.000 0.615 77 A CB -0.344 18.681 19.000 0.042 0.000 0.830 77 A HN 0.316 nan 8.150 nan 0.000 0.443 78 E N -0.724 119.512 120.200 0.060 0.000 2.401 78 E HA 0.014 4.364 4.350 0.000 0.000 0.199 78 E C 1.126 177.764 176.600 0.062 0.000 1.023 78 E CA 0.699 57.135 56.400 0.059 0.000 0.859 78 E CB -0.326 29.415 29.700 0.068 0.000 0.780 78 E HN 0.779 nan 8.360 nan 0.000 0.523 79 G N 0.625 109.469 108.800 0.074 0.000 2.136 79 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 79 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 79 G C 0.615 175.573 174.900 0.097 0.000 0.989 79 G CA 0.732 45.878 45.100 0.077 0.000 0.682 79 G HN 0.423 nan 8.290 nan 0.000 0.522 80 T N -2.360 112.269 114.554 0.125 0.000 3.308 80 T HA 0.566 4.916 4.350 0.000 0.000 0.270 80 T C 0.034 174.855 174.700 0.202 0.000 0.992 80 T CA -0.590 61.587 62.100 0.127 0.000 0.931 80 T CB 0.098 69.023 68.868 0.095 0.000 1.142 80 T HN 0.610 nan 8.240 nan 0.000 0.525 81 F N 4.522 124.496 119.950 0.041 0.000 2.424 81 F HA 0.426 4.953 4.527 0.000 0.000 0.356 81 F C -1.008 174.811 175.800 0.031 0.000 1.110 81 F CA -2.719 55.307 58.000 0.043 0.000 1.161 81 F CB 1.585 40.600 39.000 0.025 0.000 1.115 81 F HN -0.000 nan 8.300 nan 0.000 0.507 82 P HA 0.029 nan 4.420 nan 0.000 0.221 82 P C 0.601 177.682 177.300 -0.366 0.000 1.150 82 P CA 0.506 63.424 63.100 -0.304 0.000 0.800 82 P CB -0.034 31.513 31.700 -0.256 0.000 0.787 83 G N 0.662 108.994 108.800 -0.780 0.000 2.569 83 G HA2 0.150 4.110 3.960 0.000 0.000 0.249 83 G HA3 0.150 4.110 3.960 0.000 0.000 0.249 83 G C -0.616 174.186 174.900 -0.163 0.000 1.216 83 G CA -0.437 44.400 45.100 -0.439 0.000 0.845 83 G HN 0.076 nan 8.290 nan 0.000 0.568 84 K N 0.863 121.228 120.400 -0.058 0.000 2.267 84 K HA 0.439 4.759 4.320 0.000 0.000 0.282 84 K C -0.138 176.470 176.600 0.013 0.000 1.078 84 K CA -0.178 56.106 56.287 -0.005 0.000 0.903 84 K CB 0.406 32.899 32.500 -0.012 0.000 1.111 84 K HN 0.336 nan 8.250 nan 0.000 0.475 85 I N 0.000 120.602 120.570 0.053 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.313 61.300 0.021 0.000 1.566 85 I CB 0.000 38.022 38.000 0.037 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494