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 2rdb_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.859 174.700 0.265 0.000 1.109 3 T CA 0.000 62.168 62.100 0.114 0.000 1.349 3 T CB 0.000 68.915 68.868 0.079 0.000 0.612 4 F N 4.851 124.793 119.950 -0.014 0.000 2.660 4 F HA 0.532 5.059 4.527 0.000 0.000 0.320 4 F C -2.673 173.121 175.800 -0.010 0.000 1.099 4 F CA -1.299 56.692 58.000 -0.014 0.000 1.061 4 F CB 1.943 40.932 39.000 -0.019 0.000 1.300 4 F HN 0.260 nan 8.300 nan 0.000 0.479 5 P HA 0.590 nan 4.420 nan 0.000 0.290 5 P C -1.182 175.904 177.300 -0.356 0.000 1.276 5 P CA -0.094 62.830 63.100 -0.293 0.000 0.808 5 P CB 2.001 33.533 31.700 -0.280 0.000 0.966 6 I N -0.459 120.033 120.570 -0.130 0.000 3.279 6 I HA 0.651 4.821 4.170 0.000 0.000 0.315 6 I C -0.737 175.357 176.117 -0.038 0.000 1.187 6 I CA -1.454 59.810 61.300 -0.059 0.000 0.953 6 I CB 1.553 39.591 38.000 0.062 0.000 1.279 6 I HN -0.020 nan 8.210 nan 0.000 0.465 7 M N 2.183 121.772 119.600 -0.017 0.000 2.134 7 M HA 0.368 4.848 4.480 0.000 0.000 0.310 7 M C -0.390 175.910 176.300 -0.000 0.000 0.966 7 M CA -0.445 54.836 55.300 -0.032 0.000 0.922 7 M CB 1.109 33.672 32.600 -0.062 0.000 1.537 7 M HN 0.778 nan 8.290 nan 0.000 0.424 8 S N 3.000 118.713 115.700 0.021 0.000 2.422 8 S HA 0.222 4.692 4.470 0.000 0.000 0.283 8 S C 0.105 174.732 174.600 0.045 0.000 1.163 8 S CA -0.334 57.908 58.200 0.069 0.000 1.054 8 S CB -0.104 63.189 63.200 0.155 0.000 0.967 8 S HN 0.597 nan 8.310 nan 0.000 0.499 9 N N 5.302 124.015 118.700 0.022 0.000 3.034 9 N HA 0.177 4.917 4.740 0.000 0.000 0.265 9 N C -0.974 174.556 175.510 0.034 0.000 1.166 9 N CA -0.537 52.525 53.050 0.019 0.000 1.081 9 N CB -0.597 37.900 38.487 0.017 0.000 1.378 9 N HN 0.617 nan 8.380 nan 0.000 0.520 10 F N 1.444 121.395 119.950 0.002 0.000 2.538 10 F HA 0.033 4.560 4.527 0.000 0.000 0.371 10 F C 1.194 177.021 175.800 0.044 0.000 1.087 10 F CA -0.235 57.772 58.000 0.012 0.000 1.250 10 F CB 0.555 39.572 39.000 0.029 0.000 1.110 10 F HN 0.380 nan 8.300 nan 0.000 0.570 11 E N 5.461 125.608 120.200 -0.088 0.000 2.360 11 E HA 0.125 4.475 4.350 0.000 0.000 0.269 11 E C 0.397 177.216 176.600 0.366 0.000 1.022 11 E CA -0.309 56.171 56.400 0.133 0.000 0.887 11 E CB 0.465 30.209 29.700 0.073 0.000 0.990 11 E HN 0.809 nan 8.360 nan 0.000 0.426 12 R N 1.074 121.731 120.500 0.260 0.000 4.024 12 R HA -0.238 4.102 4.340 0.000 0.000 0.391 12 R C 0.044 176.489 176.300 0.242 0.000 1.157 12 R CA 1.402 57.643 56.100 0.235 0.000 1.215 12 R CB -1.773 28.662 30.300 0.225 0.000 1.738 12 R HN 0.601 nan 8.270 nan 0.000 0.566 13 D N 0.411 120.979 120.400 0.280 0.000 2.362 13 D HA 0.024 4.664 4.640 0.000 0.000 0.238 13 D C 0.994 177.434 176.300 0.232 0.000 1.212 13 D CA 0.052 54.198 54.000 0.242 0.000 0.902 13 D CB 0.323 41.244 40.800 0.202 0.000 1.180 13 D HN 0.159 nan 8.370 nan 0.000 0.445 14 F N 0.283 120.272 119.950 0.065 0.000 2.776 14 F HA 0.343 4.870 4.527 -0.000 0.000 0.300 14 F C 0.048 175.872 175.800 0.040 0.000 1.116 14 F CA -0.429 57.598 58.000 0.046 0.000 1.375 14 F CB 0.359 39.376 39.000 0.029 0.000 1.109 14 F HN 0.013 nan 8.300 nan 0.000 0.585 15 V N 2.286 121.839 119.914 -0.601 0.000 2.808 15 V HA 0.414 4.534 4.120 0.000 0.000 0.308 15 V C -0.407 175.489 176.094 -0.330 0.000 1.099 15 V CA -1.320 60.529 62.300 -0.751 0.000 0.920 15 V CB 2.318 33.271 31.823 -1.450 0.000 1.014 15 V HN 0.164 nan 8.190 nan 0.000 0.425 16 I N 5.681 126.111 120.570 -0.233 0.000 2.575 16 I HA 0.368 4.538 4.170 0.000 0.000 0.285 16 I C 0.097 176.128 176.117 -0.144 0.000 1.085 16 I CA 0.013 61.226 61.300 -0.145 0.000 1.403 16 I CB 0.964 38.879 38.000 -0.142 0.000 1.409 16 I HN 0.631 nan 8.210 nan 0.000 0.557 17 Q N 4.408 124.153 119.800 -0.092 0.000 2.451 17 Q HA 0.501 4.841 4.340 0.000 0.000 0.281 17 Q C -1.175 174.770 176.000 -0.093 0.000 1.099 17 Q CA -1.106 54.633 55.803 -0.106 0.000 0.806 17 Q CB 2.974 31.647 28.738 -0.107 0.000 1.419 17 Q HN 0.437 nan 8.270 nan 0.000 0.427 18 L N 1.516 122.667 121.223 -0.120 0.000 2.313 18 L HA 0.385 4.725 4.340 0.000 0.000 0.282 18 L C -1.354 175.449 176.870 -0.112 0.000 1.092 18 L CA -0.015 54.763 54.840 -0.105 0.000 0.831 18 L CB 0.909 42.904 42.059 -0.106 0.000 1.159 18 L HN 0.407 nan 8.230 nan 0.000 0.442 19 V N 6.921 126.805 119.914 -0.049 0.000 2.409 19 V HA 0.447 4.567 4.120 0.000 0.000 0.290 19 V C -2.189 173.917 176.094 0.020 0.000 1.017 19 V CA -1.513 60.792 62.300 0.007 0.000 0.841 19 V CB 1.227 33.114 31.823 0.108 0.000 1.003 19 V HN 0.716 nan 8.190 nan 0.000 0.426 20 P HA 0.217 nan 4.420 nan 0.000 0.267 20 P C -0.389 176.948 177.300 0.062 0.000 1.205 20 P CA 0.343 63.459 63.100 0.027 0.000 0.765 20 P CB 1.234 32.941 31.700 0.013 0.000 0.828 21 V N -0.155 119.813 119.914 0.090 0.000 3.164 21 V HA 0.633 4.753 4.120 0.000 0.000 0.313 21 V C -0.517 175.636 176.094 0.097 0.000 1.188 21 V CA -1.075 61.282 62.300 0.096 0.000 1.058 21 V CB 1.810 33.705 31.823 0.120 0.000 1.110 21 V HN 0.299 nan 8.190 nan 0.000 0.453 22 D N -0.143 120.295 120.400 0.062 0.000 2.185 22 D HA 0.492 5.132 4.640 0.000 0.000 0.247 22 D C 1.388 177.690 176.300 0.004 0.000 1.027 22 D CA 0.376 54.400 54.000 0.040 0.000 0.861 22 D CB 2.174 42.983 40.800 0.014 0.000 1.202 22 D HN 0.972 nan 8.370 nan 0.000 0.453 23 T N 0.278 114.816 114.554 -0.026 0.000 2.760 23 T HA -0.213 4.137 4.350 0.000 0.000 0.269 23 T C 1.211 175.846 174.700 -0.107 0.000 1.047 23 T CA 1.063 63.087 62.100 -0.128 0.000 1.139 23 T CB -0.080 68.712 68.868 -0.126 0.000 0.855 23 T HN 0.334 nan 8.240 nan 0.000 0.471 24 E N 1.517 121.681 120.200 -0.060 0.000 2.481 24 E HA 0.111 4.461 4.350 0.000 0.000 0.195 24 E C 0.430 177.006 176.600 -0.040 0.000 1.047 24 E CA 0.074 56.444 56.400 -0.050 0.000 0.867 24 E CB -0.291 29.388 29.700 -0.034 0.000 0.858 24 E HN 0.704 nan 8.360 nan 0.000 0.513 25 D N 0.728 121.108 120.400 -0.032 0.000 2.372 25 D HA 0.099 4.739 4.640 0.000 0.000 0.243 25 D C 0.295 176.574 176.300 -0.035 0.000 1.297 25 D CA 0.404 54.390 54.000 -0.022 0.000 0.958 25 D CB 0.431 41.230 40.800 -0.001 0.000 1.114 25 D HN -0.187 nan 8.370 nan 0.000 0.496 26 T N 0.143 114.687 114.554 -0.017 0.000 2.908 26 T HA 0.170 4.520 4.350 0.000 0.000 0.290 26 T C 1.459 176.160 174.700 0.001 0.000 1.034 26 T CA -0.792 61.299 62.100 -0.015 0.000 1.010 26 T CB 1.499 70.366 68.868 -0.001 0.000 1.068 26 T HN 0.073 nan 8.240 nan 0.000 0.481 27 M N 1.260 120.866 119.600 0.009 0.000 2.103 27 M HA -0.172 4.308 4.480 0.000 0.000 0.255 27 M C 1.511 177.833 176.300 0.036 0.000 1.074 27 M CA 1.758 57.083 55.300 0.040 0.000 1.090 27 M CB -1.325 31.322 32.600 0.079 0.000 1.325 27 M HN 0.631 nan 8.290 nan 0.000 0.403 28 D N -0.121 120.297 120.400 0.029 0.000 2.092 28 D HA -0.177 4.463 4.640 0.000 0.000 0.193 28 D C 2.126 178.448 176.300 0.038 0.000 0.994 28 D CA 1.341 55.359 54.000 0.030 0.000 0.828 28 D CB -0.211 40.605 40.800 0.026 0.000 0.963 28 D HN 0.475 nan 8.370 nan 0.000 0.450 29 Q N -0.494 119.326 119.800 0.033 0.000 2.369 29 Q HA -0.015 4.325 4.340 0.000 0.000 0.206 29 Q C 2.023 178.052 176.000 0.049 0.000 0.963 29 Q CA 0.201 56.026 55.803 0.036 0.000 0.894 29 Q CB 0.323 29.073 28.738 0.021 0.000 0.965 29 Q HN 0.129 nan 8.270 nan 0.000 0.475 30 V N 0.229 120.174 119.914 0.051 0.000 2.231 30 V HA -0.251 3.869 4.120 0.000 0.000 0.240 30 V C 2.154 178.305 176.094 0.094 0.000 1.039 30 V CA 1.678 64.019 62.300 0.069 0.000 0.998 30 V CB -1.026 30.835 31.823 0.062 0.000 0.639 30 V HN 0.442 nan 8.190 nan 0.000 0.451 31 A N 0.172 123.038 122.820 0.076 0.000 1.957 31 A HA -0.422 3.898 4.320 0.000 0.000 0.224 31 A C 2.122 179.806 177.584 0.166 0.000 1.287 31 A CA 3.030 55.119 52.037 0.087 0.000 0.682 31 A CB -0.808 18.204 19.000 0.020 0.000 0.833 31 A HN 0.739 nan 8.150 nan 0.000 0.482 32 E N -0.322 119.951 120.200 0.121 0.000 2.107 32 E HA -0.137 4.213 4.350 0.000 0.000 0.191 32 E C 1.965 178.643 176.600 0.129 0.000 0.982 32 E CA 1.680 58.154 56.400 0.122 0.000 0.809 32 E CB -0.209 29.540 29.700 0.082 0.000 0.756 32 E HN 0.635 nan 8.360 nan 0.000 0.459 33 K N -0.137 120.331 120.400 0.114 0.000 2.097 33 K HA -0.112 4.208 4.320 0.000 0.000 0.206 33 K C 2.304 179.018 176.600 0.190 0.000 1.049 33 K CA 1.226 57.576 56.287 0.106 0.000 0.933 33 K CB -0.342 32.205 32.500 0.079 0.000 0.717 33 K HN 0.268 nan 8.250 nan 0.000 0.442 34 C N 0.725 120.176 119.300 0.252 0.000 2.413 34 C HA -0.143 4.317 4.460 0.000 0.000 0.278 34 C C 2.911 178.047 174.990 0.243 0.000 1.224 34 C CA 1.014 60.249 59.018 0.362 0.000 1.732 34 C CB -1.018 26.994 27.740 0.452 0.000 2.050 34 C HN 0.568 nan 8.230 nan 0.000 0.463 35 A N -0.510 122.467 122.820 0.261 0.000 1.971 35 A HA -0.332 3.988 4.320 0.000 0.000 0.222 35 A C 1.984 179.455 177.584 -0.187 0.000 1.182 35 A CA 2.338 54.267 52.037 -0.179 0.000 0.649 35 A CB -1.262 17.792 19.000 0.089 0.000 0.818 35 A HN 0.763 nan 8.150 nan 0.000 0.458 36 Y N -0.260 119.922 120.300 -0.197 0.000 2.241 36 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 36 Y C 2.221 177.875 175.900 -0.411 0.000 1.166 36 Y CA 2.412 60.325 58.100 -0.311 0.000 1.203 36 Y CB -0.151 38.078 38.460 -0.386 0.000 0.977 36 Y HN 0.523 nan 8.280 nan 0.000 0.529 37 H N -1.859 117.195 119.070 -0.027 0.000 2.575 37 H HA 0.273 4.829 4.556 0.000 0.000 0.267 37 H C 1.401 176.621 175.328 -0.180 0.000 0.966 37 H CA 0.902 56.919 56.048 -0.053 0.000 1.165 37 H CB 0.644 30.446 29.762 0.067 0.000 1.433 37 H HN 0.330 nan 8.280 nan 0.000 0.544 38 S N -0.436 115.079 115.700 -0.309 0.000 3.019 38 S HA 0.158 4.628 4.470 0.000 0.000 0.258 38 S C 0.636 175.002 174.600 -0.389 0.000 1.082 38 S CA -0.339 57.623 58.200 -0.396 0.000 0.836 38 S CB 1.314 64.108 63.200 -0.676 0.000 0.834 38 S HN 0.012 nan 8.310 nan 0.000 0.457 39 I N 4.245 124.514 120.570 -0.501 0.000 2.598 39 I HA 0.139 4.309 4.170 0.000 0.000 0.284 39 I C 0.353 176.362 176.117 -0.179 0.000 1.140 39 I CA 0.497 61.659 61.300 -0.231 0.000 1.420 39 I CB -0.559 37.373 38.000 -0.115 0.000 1.387 39 I HN 0.349 nan 8.210 nan 0.000 0.553 40 N N 4.318 122.947 118.700 -0.118 0.000 2.753 40 N HA -0.224 4.516 4.740 0.000 0.000 0.251 40 N C 1.048 176.477 175.510 -0.135 0.000 1.097 40 N CA 1.150 54.134 53.050 -0.110 0.000 0.786 40 N CB -0.594 37.837 38.487 -0.093 0.000 1.137 40 N HN 0.665 nan 8.380 nan 0.000 0.566 41 R N -0.341 120.071 120.500 -0.147 0.000 2.194 41 R HA 0.294 4.634 4.340 0.000 0.000 0.194 41 R C 1.620 177.872 176.300 -0.081 0.000 0.985 41 R CA 0.472 56.505 56.100 -0.110 0.000 1.104 41 R CB 0.548 30.785 30.300 -0.105 0.000 1.092 41 R HN 0.025 nan 8.270 nan 0.000 0.555 42 R N -0.811 119.639 120.500 -0.084 0.000 2.495 42 R HA 0.226 4.566 4.340 0.000 0.000 0.299 42 R C -1.154 175.102 176.300 -0.075 0.000 0.902 42 R CA 0.005 56.075 56.100 -0.050 0.000 1.103 42 R CB 1.875 32.222 30.300 0.079 0.000 1.750 42 R HN -0.127 nan 8.270 nan 0.000 0.480 43 V N 0.889 120.747 119.914 -0.094 0.000 2.680 43 V HA 0.349 4.469 4.120 0.000 0.000 0.309 43 V C -0.533 175.510 176.094 -0.085 0.000 1.052 43 V CA -0.903 61.370 62.300 -0.045 0.000 0.908 43 V CB 1.759 33.661 31.823 0.133 0.000 1.001 43 V HN 0.175 nan 8.190 nan 0.000 0.431 44 H N 4.654 123.740 119.070 0.027 0.000 2.646 44 H HA 0.294 4.850 4.556 0.000 0.000 0.325 44 H C -2.147 173.175 175.328 -0.009 0.000 1.075 44 H CA -1.392 54.652 56.048 -0.007 0.000 1.421 44 H CB 0.954 30.696 29.762 -0.034 0.000 1.461 44 H HN 0.468 nan 8.280 nan 0.000 0.525 45 P HA -0.117 nan 4.420 nan 0.000 0.261 45 P C -0.811 176.493 177.300 0.006 0.000 1.173 45 P CA 0.436 63.604 63.100 0.113 0.000 0.760 45 P CB 0.582 32.335 31.700 0.088 0.000 0.783 46 Q N 3.904 123.684 119.800 -0.032 0.000 2.788 46 Q HA 0.219 4.559 4.340 0.000 0.000 0.261 46 Q C -1.841 174.194 176.000 0.058 0.000 1.029 46 Q CA -1.475 54.252 55.803 -0.127 0.000 0.848 46 Q CB 1.060 29.490 28.738 -0.513 0.000 1.185 46 Q HN 0.388 nan 8.270 nan 0.000 0.482 47 P HA -0.067 nan 4.420 nan 0.000 0.245 47 P C 0.810 178.145 177.300 0.058 0.000 1.212 47 P CA 0.392 63.541 63.100 0.082 0.000 0.774 47 P CB 0.438 32.178 31.700 0.066 0.000 0.999 48 E N 0.097 120.316 120.200 0.032 0.000 2.273 48 E HA -0.132 4.218 4.350 0.000 0.000 0.198 48 E C 0.471 177.106 176.600 0.058 0.000 1.002 48 E CA 1.193 57.611 56.400 0.030 0.000 0.828 48 E CB 0.049 29.752 29.700 0.005 0.000 0.747 48 E HN 0.300 nan 8.360 nan 0.000 0.491 49 K N 0.165 120.625 120.400 0.100 0.000 2.267 49 K HA 0.449 4.769 4.320 0.000 0.000 0.246 49 K C -0.064 176.651 176.600 0.192 0.000 0.954 49 K CA -0.811 55.575 56.287 0.165 0.000 0.824 49 K CB 1.900 34.548 32.500 0.248 0.000 1.167 49 K HN -0.105 nan 8.250 nan 0.000 0.431 50 I N 2.569 123.232 120.570 0.156 0.000 2.377 50 I HA 0.205 4.375 4.170 0.000 0.000 0.293 50 I C 0.102 176.253 176.117 0.056 0.000 0.987 50 I CA -0.765 60.598 61.300 0.105 0.000 1.185 50 I CB 1.041 39.078 38.000 0.063 0.000 1.341 50 I HN 0.245 nan 8.210 nan 0.000 0.455 51 L N 7.383 128.605 121.223 -0.002 0.000 2.600 51 L HA 0.172 4.512 4.340 0.000 0.000 0.278 51 L C 0.195 176.995 176.870 -0.117 0.000 1.139 51 L CA -0.051 54.699 54.840 -0.150 0.000 0.933 51 L CB -0.509 41.486 42.059 -0.107 0.000 1.266 51 L HN 0.481 nan 8.230 nan 0.000 0.471 52 R N 2.662 123.071 120.500 -0.152 0.000 2.598 52 R HA 0.572 4.912 4.340 0.000 0.000 0.279 52 R C -0.692 175.538 176.300 -0.116 0.000 0.984 52 R CA -0.827 55.215 56.100 -0.096 0.000 0.999 52 R CB 2.174 32.432 30.300 -0.069 0.000 1.114 52 R HN 0.201 nan 8.270 nan 0.000 0.493 53 V N 3.821 123.712 119.914 -0.037 0.000 2.334 53 V HA 0.427 4.547 4.120 0.000 0.000 0.281 53 V C 0.001 176.099 176.094 0.006 0.000 1.016 53 V CA -0.765 61.543 62.300 0.013 0.000 0.832 53 V CB 1.158 33.048 31.823 0.113 0.000 0.999 53 V HN 0.687 nan 8.190 nan 0.000 0.439 54 R N 3.678 124.124 120.500 -0.091 0.000 2.621 54 R HA 0.656 4.996 4.340 0.000 0.000 0.292 54 R C -0.260 175.932 176.300 -0.180 0.000 0.969 54 R CA -0.921 55.019 56.100 -0.267 0.000 0.887 54 R CB 1.822 31.971 30.300 -0.251 0.000 1.180 54 R HN 0.562 nan 8.270 nan 0.000 0.450 55 R N 2.698 123.014 120.500 -0.306 0.000 2.458 55 R HA -0.071 4.269 4.340 0.000 0.000 0.303 55 R C 0.605 176.886 176.300 -0.031 0.000 1.013 55 R CA 0.038 56.122 56.100 -0.026 0.000 1.026 55 R CB 0.315 30.628 30.300 0.021 0.000 0.948 55 R HN 0.853 nan 8.270 nan 0.000 0.417 56 H N 3.797 122.861 119.070 -0.009 0.000 2.387 56 H HA -0.202 4.354 4.556 0.000 0.000 0.299 56 H C 1.277 176.593 175.328 -0.021 0.000 1.099 56 H CA 2.474 58.509 56.048 -0.021 0.000 1.315 56 H CB 0.403 30.160 29.762 -0.009 0.000 1.380 56 H HN 0.816 nan 8.280 nan 0.000 0.513 57 E N 0.199 120.431 120.200 0.053 0.000 2.072 57 E HA -0.148 4.202 4.350 0.000 0.000 0.191 57 E C 0.716 177.287 176.600 -0.049 0.000 0.985 57 E CA 1.656 58.077 56.400 0.034 0.000 0.801 57 E CB 0.162 29.906 29.700 0.073 0.000 0.750 57 E HN 0.650 nan 8.360 nan 0.000 0.452 58 D N -2.401 117.958 120.400 -0.068 0.000 2.556 58 D HA 0.151 4.791 4.640 0.000 0.000 0.237 58 D C 0.954 177.184 176.300 -0.117 0.000 1.296 58 D CA 0.402 54.356 54.000 -0.077 0.000 0.807 58 D CB 0.418 41.194 40.800 -0.041 0.000 1.084 58 D HN 0.291 nan 8.370 nan 0.000 0.510 59 G N 0.353 109.054 108.800 -0.165 0.000 2.162 59 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 59 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 59 G C 0.432 175.206 174.900 -0.209 0.000 0.976 59 G CA 0.451 45.440 45.100 -0.184 0.000 0.655 59 G HN 0.426 nan 8.290 nan 0.000 0.533 60 T N 1.214 115.614 114.554 -0.256 0.000 2.867 60 T HA 0.367 4.717 4.350 0.000 0.000 0.297 60 T C 0.284 174.635 174.700 -0.580 0.000 0.989 60 T CA 0.145 62.034 62.100 -0.352 0.000 1.159 60 T CB 1.260 69.903 68.868 -0.375 0.000 0.928 60 T HN 0.445 nan 8.240 nan 0.000 0.538 61 L N 5.801 126.769 121.223 -0.425 0.000 2.276 61 L HA 0.499 4.839 4.340 0.000 0.000 0.286 61 L C -0.935 175.719 176.870 -0.359 0.000 1.061 61 L CA -0.435 54.184 54.840 -0.370 0.000 0.807 61 L CB -0.184 41.770 42.059 -0.175 0.000 1.177 61 L HN 0.407 nan 8.230 nan 0.000 0.429 62 F N 6.207 126.142 119.950 -0.024 0.000 2.379 62 F HA 0.597 5.124 4.527 0.000 0.000 0.332 62 F C -1.762 174.025 175.800 -0.021 0.000 1.096 62 F CA -2.453 55.535 58.000 -0.020 0.000 1.105 62 F CB 0.170 39.159 39.000 -0.018 0.000 1.189 62 F HN 0.434 nan 8.300 nan 0.000 0.515 63 P HA 0.291 nan 4.420 nan 0.000 0.282 63 P C 0.090 177.435 177.300 0.075 0.000 1.259 63 P CA -0.516 62.638 63.100 0.089 0.000 0.826 63 P CB 1.126 32.865 31.700 0.066 0.000 1.064 64 R N 1.251 121.779 120.500 0.046 0.000 2.154 64 R HA -0.131 4.209 4.340 0.000 0.000 0.248 64 R C 2.103 178.419 176.300 0.028 0.000 1.155 64 R CA 2.057 58.179 56.100 0.035 0.000 0.979 64 R CB -1.188 29.128 30.300 0.026 0.000 0.869 64 R HN 0.639 nan 8.270 nan 0.000 0.452 65 G N 0.976 109.790 108.800 0.024 0.000 2.744 65 G HA2 -0.027 3.933 3.960 0.000 0.000 0.211 65 G HA3 -0.027 3.933 3.960 0.000 0.000 0.211 65 G C 0.628 175.526 174.900 -0.003 0.000 1.146 65 G CA -0.314 44.792 45.100 0.010 0.000 0.787 65 G HN 0.212 nan 8.290 nan 0.000 0.534 66 M N 1.771 121.370 119.600 -0.002 0.000 2.249 66 M HA 0.394 4.874 4.480 0.000 0.000 0.340 66 M C 0.016 176.275 176.300 -0.070 0.000 1.166 66 M CA -0.064 55.215 55.300 -0.034 0.000 1.115 66 M CB 0.361 32.943 32.600 -0.030 0.000 1.606 66 M HN 0.085 nan 8.290 nan 0.000 0.448 67 I N 2.955 123.470 120.570 -0.091 0.000 2.472 67 I HA 0.206 4.376 4.170 0.000 0.000 0.290 67 I C 1.100 177.111 176.117 -0.177 0.000 1.016 67 I CA -1.133 60.101 61.300 -0.111 0.000 1.348 67 I CB 0.677 38.620 38.000 -0.096 0.000 1.417 67 I HN 0.683 nan 8.210 nan 0.000 0.521 68 V N 3.490 123.299 119.914 -0.176 0.000 2.313 68 V HA -0.327 3.793 4.120 0.000 0.000 0.253 68 V C 2.482 178.391 176.094 -0.309 0.000 1.070 68 V CA 2.739 64.896 62.300 -0.239 0.000 1.057 68 V CB -0.550 31.155 31.823 -0.196 0.000 0.653 68 V HN 1.059 nan 8.190 nan 0.000 0.450 69 S N -0.708 114.843 115.700 -0.249 0.000 2.515 69 S HA -0.122 4.348 4.470 0.000 0.000 0.231 69 S C 1.255 175.731 174.600 -0.207 0.000 0.987 69 S CA 1.236 59.288 58.200 -0.248 0.000 0.936 69 S CB -0.339 62.750 63.200 -0.184 0.000 0.766 69 S HN 0.777 nan 8.310 nan 0.000 0.528 70 D N 0.639 120.922 120.400 -0.194 0.000 2.395 70 D HA 0.327 4.967 4.640 0.000 0.000 0.213 70 D C 1.420 177.592 176.300 -0.213 0.000 1.110 70 D CA 0.429 54.330 54.000 -0.165 0.000 0.835 70 D CB 0.151 40.880 40.800 -0.118 0.000 0.965 70 D HN 0.430 nan 8.370 nan 0.000 0.505 71 A N 0.867 123.497 122.820 -0.317 0.000 2.067 71 A HA 0.355 4.676 4.320 0.000 0.000 0.217 71 A C 1.740 179.141 177.584 -0.306 0.000 1.156 71 A CA 0.844 52.582 52.037 -0.498 0.000 0.683 71 A CB -0.500 18.052 19.000 -0.747 0.000 0.808 71 A HN 0.261 nan 8.150 nan 0.000 0.455 72 G N -0.350 108.327 108.800 -0.204 0.000 2.351 72 G HA2 -0.193 3.767 3.960 0.000 0.000 0.297 72 G HA3 -0.193 3.767 3.960 0.000 0.000 0.297 72 G C -0.168 174.711 174.900 -0.035 0.000 1.054 72 G CA 0.408 45.448 45.100 -0.101 0.000 1.123 72 G HN 0.477 nan 8.290 nan 0.000 0.512 73 L N -0.401 120.798 121.223 -0.040 0.000 2.379 73 L HA 0.572 4.912 4.340 0.000 0.000 0.269 73 L C 1.308 178.358 176.870 0.299 0.000 1.084 73 L CA -1.062 53.868 54.840 0.150 0.000 0.802 73 L CB 0.936 43.150 42.059 0.258 0.000 1.175 73 L HN 0.245 nan 8.230 nan 0.000 0.448 74 R N 2.030 122.679 120.500 0.247 0.000 2.390 74 R HA 0.263 4.603 4.340 0.000 0.000 0.291 74 R C -2.316 174.055 176.300 0.118 0.000 1.070 74 R CA -1.775 54.444 56.100 0.198 0.000 1.014 74 R CB 0.030 30.384 30.300 0.090 0.000 1.007 74 R HN 0.296 nan 8.270 nan 0.000 0.466 75 P HA -0.124 nan 4.420 nan 0.000 0.260 75 P C 0.003 177.098 177.300 -0.342 0.000 1.172 75 P CA 0.885 63.677 63.100 -0.513 0.000 0.760 75 P CB 0.596 32.120 31.700 -0.293 0.000 0.773 76 T N -0.586 113.712 114.554 -0.427 0.000 6.445 76 T HA -0.208 4.142 4.350 0.000 0.000 0.280 76 T C 0.472 175.109 174.700 -0.104 0.000 2.174 76 T CA 1.270 63.240 62.100 -0.216 0.000 3.648 76 T CB -1.636 67.133 68.868 -0.165 0.000 1.091 76 T HN 0.679 nan 8.240 nan 0.000 1.002 77 E N 1.972 122.141 120.200 -0.052 0.000 2.812 77 E HA 0.038 4.388 4.350 0.000 0.000 0.276 77 E C -0.180 176.445 176.600 0.041 0.000 0.946 77 E CA 1.206 57.628 56.400 0.037 0.000 0.971 77 E CB 0.416 30.189 29.700 0.122 0.000 0.960 77 E HN 0.300 nan 8.360 nan 0.000 0.479 78 T N 5.443 120.028 114.554 0.051 0.000 2.771 78 T HA 0.368 4.718 4.350 0.000 0.000 0.291 78 T C -0.364 174.406 174.700 0.117 0.000 0.954 78 T CA -0.449 61.672 62.100 0.035 0.000 1.045 78 T CB 0.172 68.995 68.868 -0.075 0.000 0.917 78 T HN 0.320 nan 8.240 nan 0.000 0.484 79 L N 3.630 124.910 121.223 0.096 0.000 2.296 79 L HA 0.398 4.738 4.340 0.000 0.000 0.286 79 L C 0.146 177.059 176.870 0.072 0.000 1.023 79 L CA -1.151 53.757 54.840 0.114 0.000 0.812 79 L CB 1.234 43.366 42.059 0.122 0.000 1.223 79 L HN 0.482 nan 8.230 nan 0.000 0.421 80 D N 4.259 124.696 120.400 0.062 0.000 2.458 80 D HA 0.156 4.796 4.640 0.000 0.000 0.243 80 D C -0.138 176.078 176.300 -0.141 0.000 1.146 80 D CA 0.384 54.373 54.000 -0.018 0.000 0.877 80 D CB 1.433 42.208 40.800 -0.042 0.000 1.176 80 D HN 0.136 nan 8.370 nan 0.000 0.461 81 I N 4.692 125.087 120.570 -0.291 0.000 2.405 81 I HA 0.284 4.454 4.170 0.000 0.000 0.280 81 I C 0.619 176.301 176.117 -0.726 0.000 1.027 81 I CA -0.600 60.370 61.300 -0.549 0.000 1.161 81 I CB 0.503 38.005 38.000 -0.830 0.000 1.300 81 I HN 0.261 nan 8.210 nan 0.000 0.463 82 I N 1.797 122.067 120.570 -0.499 0.000 2.947 82 I HA 0.636 4.806 4.170 0.000 0.000 0.314 82 I C -1.352 174.473 176.117 -0.486 0.000 1.028 82 I CA -0.641 60.417 61.300 -0.402 0.000 1.077 82 I CB 2.133 40.031 38.000 -0.170 0.000 1.274 82 I HN 0.095 nan 8.210 nan 0.000 0.485 83 F N 3.185 123.099 119.950 -0.060 0.000 2.347 83 F HA 0.562 5.089 4.527 0.000 0.000 0.366 83 F C 0.048 175.843 175.800 -0.009 0.000 1.107 83 F CA -0.296 57.699 58.000 -0.008 0.000 1.058 83 F CB 1.484 40.502 39.000 0.029 0.000 1.236 83 F HN 0.547 nan 8.300 nan 0.000 0.456 84 M N 0.631 120.304 119.600 0.122 0.000 2.273 84 M HA 0.615 5.095 4.480 0.000 0.000 0.325 84 M C -1.430 174.916 176.300 0.077 0.000 1.942 84 M CA -0.540 54.812 55.300 0.088 0.000 1.602 84 M CB 0.777 33.403 32.600 0.042 0.000 2.234 84 M HN 0.203 nan 8.290 nan 0.000 0.882 85 D N 0.000 120.428 120.400 0.046 0.000 6.856 85 D HA 0.000 4.640 4.640 0.000 0.000 0.175 85 D CA 0.000 54.024 54.000 0.040 0.000 0.868 85 D CB 0.000 40.822 40.800 0.037 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683