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 2oih_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.304 177.300 0.007 0.000 1.155 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.702 31.700 0.003 0.000 0.726 5 E N 2.433 122.643 120.200 0.015 0.000 2.565 5 E HA 0.058 4.408 4.350 0.000 0.000 0.268 5 E C -0.559 176.060 176.600 0.032 0.000 1.000 5 E CA 1.088 57.506 56.400 0.030 0.000 0.964 5 E CB -0.088 29.632 29.700 0.033 0.000 0.955 5 E HN 0.249 nan 8.360 nan 0.000 0.459 6 T N 3.061 117.651 114.554 0.060 0.000 2.943 6 T HA 0.461 4.811 4.350 0.000 0.000 0.284 6 T C 0.323 175.049 174.700 0.044 0.000 1.015 6 T CA -0.942 61.193 62.100 0.058 0.000 1.042 6 T CB 1.040 69.962 68.868 0.091 0.000 1.055 6 T HN 0.251 nan 8.240 nan 0.000 0.500 7 R N 1.350 121.832 120.500 -0.030 0.000 2.500 7 R HA 0.356 4.696 4.340 0.000 0.000 0.275 7 R C -2.580 173.501 176.300 -0.364 0.000 1.051 7 R CA -2.368 53.652 56.100 -0.133 0.000 1.088 7 R CB -0.235 30.005 30.300 -0.101 0.000 1.063 7 R HN 0.393 nan 8.270 nan 0.000 0.511 8 P HA -0.061 nan 4.420 nan 0.000 0.263 8 P C -0.288 176.597 177.300 -0.693 0.000 1.175 8 P CA 0.639 62.939 63.100 -1.333 0.000 0.761 8 P CB 0.455 31.715 31.700 -0.733 0.000 0.794 9 N N 1.103 119.471 118.700 -0.553 0.000 2.525 9 N HA 0.148 4.888 4.740 0.000 0.000 0.270 9 N C 0.408 176.003 175.510 0.140 0.000 1.321 9 N CA -0.448 52.589 53.050 -0.022 0.000 0.797 9 N CB 0.872 39.433 38.487 0.124 0.000 1.529 9 N HN 0.309 nan 8.380 nan 0.000 0.491 10 H N -0.409 118.734 119.070 0.122 0.000 2.495 10 H HA 0.133 4.689 4.556 0.000 0.000 0.287 10 H C -0.009 175.471 175.328 0.254 0.000 1.033 10 H CA 1.158 57.312 56.048 0.177 0.000 1.307 10 H CB 0.342 30.182 29.762 0.131 0.000 1.401 10 H HN 0.230 nan 8.280 nan 0.000 0.555 11 T N 2.406 117.167 114.554 0.346 0.000 2.771 11 T HA 0.404 4.754 4.350 0.000 0.000 0.281 11 T C 0.219 175.083 174.700 0.274 0.000 0.982 11 T CA -0.710 61.561 62.100 0.286 0.000 0.978 11 T CB 0.834 69.864 68.868 0.269 0.000 0.930 11 T HN 0.197 nan 8.240 nan 0.000 0.447 12 I N 1.179 121.849 120.570 0.167 0.000 2.428 12 I HA 0.609 4.779 4.170 0.000 0.000 0.296 12 I C -0.773 175.318 176.117 -0.044 0.000 0.985 12 I CA -1.185 60.140 61.300 0.043 0.000 1.260 12 I CB 0.905 38.849 38.000 -0.094 0.000 1.389 12 I HN 0.556 nan 8.210 nan 0.000 0.484 13 Y N 6.937 127.120 120.300 -0.196 0.000 2.353 13 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 13 Y C -0.913 174.790 175.900 -0.329 0.000 0.972 13 Y CA -0.749 57.115 58.100 -0.393 0.000 1.157 13 Y CB 0.920 39.191 38.460 -0.315 0.000 1.157 13 Y HN 0.517 nan 8.280 nan 0.000 0.495 14 I N 7.774 127.853 120.570 -0.819 0.000 2.377 14 I HA 0.379 4.549 4.170 0.000 0.000 0.293 14 I C -0.615 175.049 176.117 -0.754 0.000 0.987 14 I CA -0.759 60.187 61.300 -0.590 0.000 1.185 14 I CB 1.442 39.199 38.000 -0.405 0.000 1.341 14 I HN 0.730 nan 8.210 nan 0.000 0.455 15 N N 4.900 123.327 118.700 -0.454 0.000 3.102 15 N HA 0.286 5.026 4.740 0.000 0.000 0.299 15 N C -0.263 175.188 175.510 -0.099 0.000 1.482 15 N CA -0.854 52.008 53.050 -0.313 0.000 0.785 15 N CB 1.328 39.663 38.487 -0.254 0.000 1.680 15 N HN 0.745 nan 8.380 nan 0.000 0.594 16 N N -1.146 117.533 118.700 -0.034 0.000 2.776 16 N HA -0.153 4.587 4.740 0.000 0.000 0.249 16 N C -1.243 174.298 175.510 0.051 0.000 1.111 16 N CA 0.069 53.130 53.050 0.017 0.000 0.711 16 N CB -0.959 37.544 38.487 0.028 0.000 1.065 16 N HN 0.481 nan 8.380 nan 0.000 0.556 17 L N 0.927 122.178 121.223 0.048 0.000 2.334 17 L HA 0.266 4.606 4.340 0.000 0.000 0.277 17 L C 1.079 178.002 176.870 0.089 0.000 1.075 17 L CA -0.715 54.202 54.840 0.128 0.000 0.804 17 L CB 0.899 43.035 42.059 0.130 0.000 1.174 17 L HN 0.173 nan 8.230 nan 0.000 0.438 18 N N 2.181 120.946 118.700 0.108 0.000 2.374 18 N HA -0.099 4.641 4.740 0.000 0.000 0.269 18 N C 0.557 176.036 175.510 -0.051 0.000 1.310 18 N CA 0.532 53.590 53.050 0.013 0.000 0.877 18 N CB 0.682 39.157 38.487 -0.020 0.000 1.096 18 N HN 0.608 nan 8.380 nan 0.000 0.484 19 E N 2.393 122.571 120.200 -0.037 0.000 2.482 19 E HA -0.022 4.328 4.350 0.000 0.000 0.196 19 E C 0.719 177.276 176.600 -0.071 0.000 1.047 19 E CA 0.374 56.749 56.400 -0.043 0.000 0.869 19 E CB 0.371 30.060 29.700 -0.018 0.000 0.836 19 E HN 0.443 nan 8.360 nan 0.000 0.520 20 K N 0.559 120.899 120.400 -0.100 0.000 2.487 20 K HA 0.055 4.375 4.320 0.000 0.000 0.192 20 K C 0.268 176.768 176.600 -0.166 0.000 1.027 20 K CA 0.225 56.447 56.287 -0.109 0.000 1.054 20 K CB 0.363 32.807 32.500 -0.093 0.000 0.824 20 K HN 0.101 nan 8.250 nan 0.000 0.510 21 I N 2.242 122.665 120.570 -0.246 0.000 2.342 21 I HA 0.109 4.279 4.170 0.000 0.000 0.291 21 I C 0.586 176.604 176.117 -0.165 0.000 1.010 21 I CA -0.718 60.391 61.300 -0.319 0.000 1.308 21 I CB 0.603 38.230 38.000 -0.623 0.000 1.400 21 I HN -0.161 nan 8.210 nan 0.000 0.488 22 K N 4.857 125.188 120.400 -0.116 0.000 2.380 22 K HA 0.002 4.322 4.320 0.000 0.000 0.267 22 K C 1.178 177.760 176.600 -0.031 0.000 0.990 22 K CA -0.266 55.987 56.287 -0.055 0.000 0.946 22 K CB 1.250 33.729 32.500 -0.035 0.000 0.937 22 K HN 0.468 nan 8.250 nan 0.000 0.491 23 K N 2.076 122.471 120.400 -0.007 0.000 2.020 23 K HA -0.297 4.023 4.320 0.000 0.000 0.212 23 K C 1.436 178.056 176.600 0.033 0.000 1.050 23 K CA 2.470 58.767 56.287 0.017 0.000 0.929 23 K CB -0.128 32.383 32.500 0.019 0.000 0.714 23 K HN 0.637 nan 8.250 nan 0.000 0.443 24 D N 0.086 120.501 120.400 0.025 0.000 2.123 24 D HA -0.204 4.436 4.640 0.000 0.000 0.196 24 D C 1.938 178.269 176.300 0.053 0.000 0.992 24 D CA 1.566 55.586 54.000 0.033 0.000 0.833 24 D CB 0.057 40.869 40.800 0.021 0.000 0.954 24 D HN 0.424 nan 8.370 nan 0.000 0.455 25 E N -0.771 119.457 120.200 0.047 0.000 2.047 25 E HA -0.169 4.181 4.350 0.000 0.000 0.191 25 E C 2.132 178.818 176.600 0.143 0.000 0.987 25 E CA 0.538 56.986 56.400 0.079 0.000 0.799 25 E CB -0.178 29.549 29.700 0.044 0.000 0.752 25 E HN 0.272 nan 8.360 nan 0.000 0.449 26 L N 1.601 122.890 121.223 0.110 0.000 2.012 26 L HA -0.203 4.137 4.340 0.000 0.000 0.210 26 L C 2.067 179.095 176.870 0.263 0.000 1.073 26 L CA 1.950 56.913 54.840 0.206 0.000 0.748 26 L CB -0.318 41.814 42.059 0.121 0.000 0.891 26 L HN -0.001 nan 8.230 nan 0.000 0.431 27 K N -0.772 119.731 120.400 0.170 0.000 2.026 27 K HA -0.166 4.154 4.320 0.000 0.000 0.208 27 K C 2.090 178.809 176.600 0.198 0.000 1.048 27 K CA 1.478 57.861 56.287 0.160 0.000 0.929 27 K CB -0.149 32.410 32.500 0.099 0.000 0.713 27 K HN 0.209 nan 8.250 nan 0.000 0.439 28 K N 0.615 121.116 120.400 0.168 0.000 2.009 28 K HA -0.085 4.235 4.320 0.000 0.000 0.210 28 K C 2.306 179.056 176.600 0.250 0.000 1.049 28 K CA 1.483 57.869 56.287 0.165 0.000 0.929 28 K CB -0.522 32.047 32.500 0.115 0.000 0.714 28 K HN 0.015 nan 8.250 nan 0.000 0.440 29 S N 1.731 117.611 115.700 0.301 0.000 2.383 29 S HA -0.084 4.386 4.470 0.000 0.000 0.229 29 S C 2.146 177.057 174.600 0.518 0.000 1.030 29 S CA 1.005 59.439 58.200 0.390 0.000 1.002 29 S CB -0.267 63.186 63.200 0.422 0.000 0.829 29 S HN 0.183 nan 8.310 nan 0.000 0.467 30 L N 0.121 121.653 121.223 0.515 0.000 2.093 30 L HA -0.121 4.220 4.340 0.000 0.000 0.208 30 L C 2.426 179.512 176.870 0.359 0.000 1.085 30 L CA 1.438 56.521 54.840 0.406 0.000 0.755 30 L CB -0.481 41.742 42.059 0.274 0.000 0.904 30 L HN 0.355 nan 8.230 nan 0.000 0.435 31 H N -0.313 118.883 119.070 0.210 0.000 2.387 31 H HA -0.124 4.432 4.556 0.000 0.000 0.299 31 H C 2.171 177.588 175.328 0.148 0.000 1.090 31 H CA 1.331 57.474 56.048 0.157 0.000 1.332 31 H CB 0.179 30.002 29.762 0.102 0.000 1.386 31 H HN 0.315 nan 8.280 nan 0.000 0.516 32 A N 0.761 123.743 122.820 0.270 0.000 1.940 32 A HA -0.143 4.177 4.320 0.000 0.000 0.219 32 A C 2.361 179.978 177.584 0.055 0.000 1.176 32 A CA 1.832 53.970 52.037 0.168 0.000 0.631 32 A CB -0.774 18.324 19.000 0.164 0.000 0.814 32 A HN 0.705 nan 8.150 nan 0.000 0.446 33 I N -6.489 114.089 120.570 0.014 0.000 3.265 33 I HA 0.211 4.381 4.170 0.000 0.000 0.282 33 I C 1.826 177.776 176.117 -0.280 0.000 1.207 33 I CA 0.687 61.862 61.300 -0.209 0.000 1.449 33 I CB -0.168 37.593 38.000 -0.400 0.000 1.121 33 I HN 0.057 nan 8.210 nan 0.000 0.442 34 F N 2.330 122.294 119.950 0.024 0.000 2.698 34 F HA 0.056 4.583 4.527 0.000 0.000 0.295 34 F C 2.849 178.780 175.800 0.218 0.000 1.124 34 F CA 0.938 59.074 58.000 0.228 0.000 1.426 34 F CB -0.143 38.943 39.000 0.143 0.000 1.120 34 F HN 0.170 nan 8.300 nan 0.000 0.583 35 S N 1.314 117.047 115.700 0.055 0.000 2.419 35 S HA -0.268 4.202 4.470 0.000 0.000 0.235 35 S C 2.004 176.617 174.600 0.022 0.000 1.019 35 S CA 1.232 59.392 58.200 -0.068 0.000 0.982 35 S CB -0.684 62.356 63.200 -0.266 0.000 0.789 35 S HN 0.553 nan 8.310 nan 0.000 0.490 36 R N -0.086 120.348 120.500 -0.109 0.000 2.237 36 R HA 0.165 4.505 4.340 0.000 0.000 0.219 36 R C 1.235 177.341 176.300 -0.324 0.000 1.080 36 R CA 1.088 57.033 56.100 -0.257 0.000 0.995 36 R CB -1.014 29.029 30.300 -0.429 0.000 0.875 36 R HN 0.441 nan 8.270 nan 0.000 0.462 37 F N 0.775 120.739 119.950 0.024 0.000 2.661 37 F HA 0.313 4.840 4.527 0.000 0.000 0.298 37 F C 1.266 177.013 175.800 -0.089 0.000 1.137 37 F CA 0.986 58.938 58.000 -0.079 0.000 1.454 37 F CB 0.278 39.161 39.000 -0.195 0.000 1.103 37 F HN 0.367 nan 8.300 nan 0.000 0.577 38 G N -0.546 108.370 108.800 0.192 0.000 2.353 38 G HA2 0.022 3.982 3.960 0.000 0.000 0.308 38 G HA3 0.022 3.982 3.960 0.000 0.000 0.308 38 G C -1.438 173.648 174.900 0.310 0.000 1.418 38 G CA -1.155 44.056 45.100 0.185 0.000 0.966 38 G HN -0.053 nan 8.290 nan 0.000 0.638 39 Q N -0.601 119.338 119.800 0.232 0.000 2.304 39 Q HA 0.295 4.635 4.340 0.000 0.000 0.301 39 Q C -0.118 176.032 176.000 0.251 0.000 1.063 39 Q CA 0.429 56.355 55.803 0.205 0.000 0.947 39 Q CB 0.262 29.092 28.738 0.153 0.000 1.201 39 Q HN 0.420 nan 8.270 nan 0.000 0.389 40 I N 5.528 126.173 120.570 0.125 0.000 2.378 40 I HA 0.046 4.216 4.170 0.000 0.000 0.291 40 I C 0.727 176.866 176.117 0.036 0.000 0.992 40 I CA -0.406 60.873 61.300 -0.036 0.000 1.154 40 I CB 1.378 39.276 38.000 -0.170 0.000 1.315 40 I HN 0.729 nan 8.210 nan 0.000 0.448 41 L N 3.737 124.966 121.223 0.010 0.000 2.209 41 L HA 0.193 4.533 4.340 0.000 0.000 0.207 41 L C 0.202 177.082 176.870 0.016 0.000 1.094 41 L CA 0.865 55.722 54.840 0.030 0.000 0.790 41 L CB -0.120 41.958 42.059 0.031 0.000 0.932 41 L HN 0.644 nan 8.230 nan 0.000 0.447 42 D N -1.549 118.844 120.400 -0.012 0.000 2.783 42 D HA 0.355 4.995 4.640 0.000 0.000 0.253 42 D C -1.575 174.712 176.300 -0.021 0.000 1.206 42 D CA -0.428 53.573 54.000 0.000 0.000 0.740 42 D CB 1.575 42.377 40.800 0.003 0.000 1.313 42 D HN -0.159 nan 8.370 nan 0.000 0.427 43 I N 1.925 122.501 120.570 0.011 0.000 2.447 43 I HA 0.360 4.530 4.170 0.000 0.000 0.287 43 I C -0.868 175.280 176.117 0.053 0.000 1.023 43 I CA -0.909 60.399 61.300 0.013 0.000 1.083 43 I CB 1.619 39.635 38.000 0.027 0.000 1.245 43 I HN 0.173 nan 8.210 nan 0.000 0.434 44 L N 7.483 128.767 121.223 0.102 0.000 2.296 44 L HA 0.614 4.954 4.340 0.000 0.000 0.286 44 L C -0.236 176.744 176.870 0.184 0.000 1.023 44 L CA -0.532 54.381 54.840 0.122 0.000 0.812 44 L CB 1.708 43.816 42.059 0.082 0.000 1.223 44 L HN 0.260 nan 8.230 nan 0.000 0.421 45 V N 1.954 121.940 119.914 0.120 0.000 2.841 45 V HA 0.795 4.915 4.120 0.000 0.000 0.310 45 V C -0.624 175.521 176.094 0.085 0.000 1.090 45 V CA -0.535 61.832 62.300 0.111 0.000 0.930 45 V CB 2.397 34.267 31.823 0.078 0.000 1.014 45 V HN 0.745 nan 8.190 nan 0.000 0.425 46 S N 2.881 118.633 115.700 0.086 0.000 2.546 46 S HA 0.556 5.026 4.470 0.000 0.000 0.274 46 S C -0.025 174.606 174.600 0.051 0.000 1.121 46 S CA -0.741 57.496 58.200 0.061 0.000 0.887 46 S CB 1.960 65.199 63.200 0.065 0.000 1.094 46 S HN 0.678 nan 8.310 nan 0.000 0.474 47 R N 1.582 122.102 120.500 0.033 0.000 2.427 47 R HA 0.164 4.504 4.340 0.000 0.000 0.262 47 R C 0.579 176.894 176.300 0.024 0.000 0.943 47 R CA 0.057 56.171 56.100 0.023 0.000 1.081 47 R CB 0.098 30.404 30.300 0.010 0.000 1.166 47 R HN 0.757 nan 8.270 nan 0.000 0.534 48 S N 0.569 116.288 115.700 0.031 0.000 2.573 48 S HA -0.034 4.436 4.470 0.000 0.000 0.277 48 S C 1.438 176.058 174.600 0.032 0.000 1.346 48 S CA -0.581 57.637 58.200 0.029 0.000 1.034 48 S CB 1.027 64.246 63.200 0.031 0.000 0.879 48 S HN 0.202 nan 8.310 nan 0.000 0.528 49 L N 1.500 122.739 121.223 0.027 0.000 2.051 49 L HA -0.180 4.160 4.340 0.000 0.000 0.214 49 L C 2.436 179.329 176.870 0.038 0.000 1.076 49 L CA 2.303 57.159 54.840 0.027 0.000 0.758 49 L CB -0.806 41.266 42.059 0.022 0.000 0.890 49 L HN 0.963 nan 8.230 nan 0.000 0.433 50 K N -1.525 118.902 120.400 0.044 0.000 2.062 50 K HA -0.109 4.211 4.320 0.000 0.000 0.205 50 K C 1.678 178.329 176.600 0.084 0.000 1.051 50 K CA 1.438 57.760 56.287 0.059 0.000 0.941 50 K CB -0.004 32.529 32.500 0.056 0.000 0.719 50 K HN 0.322 nan 8.250 nan 0.000 0.440 51 M N 1.855 121.508 119.600 0.088 0.000 2.428 51 M HA 0.050 4.530 4.480 0.000 0.000 0.239 51 M C 0.260 176.614 176.300 0.089 0.000 1.121 51 M CA 0.177 55.549 55.300 0.120 0.000 1.019 51 M CB -0.111 32.574 32.600 0.141 0.000 1.485 51 M HN 0.105 nan 8.290 nan 0.000 0.484 52 R N 0.362 120.897 120.500 0.057 0.000 2.784 52 R HA 0.330 4.670 4.340 0.000 0.000 0.266 52 R C 0.912 177.226 176.300 0.023 0.000 1.044 52 R CA 0.858 56.979 56.100 0.035 0.000 1.151 52 R CB -0.244 30.070 30.300 0.022 0.000 1.037 52 R HN 0.311 nan 8.270 nan 0.000 0.478 53 G N 0.510 109.315 108.800 0.007 0.000 2.155 53 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 53 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 53 G C -0.370 174.496 174.900 -0.056 0.000 0.983 53 G CA 0.726 45.823 45.100 -0.005 0.000 0.676 53 G HN 0.690 nan 8.290 nan 0.000 0.528 54 Q N -1.052 118.698 119.800 -0.083 0.000 2.451 54 Q HA 0.831 5.171 4.340 0.000 0.000 0.281 54 Q C -0.293 175.568 176.000 -0.232 0.000 1.099 54 Q CA -0.267 55.380 55.803 -0.259 0.000 0.806 54 Q CB 2.480 31.095 28.738 -0.206 0.000 1.419 54 Q HN 1.172 nan 8.270 nan 0.000 0.427 55 A N 0.955 123.489 122.820 -0.477 0.000 2.604 55 A HA 0.767 5.087 4.320 0.000 0.000 0.295 55 A C -1.984 175.282 177.584 -0.531 0.000 1.067 55 A CA -0.601 51.267 52.037 -0.281 0.000 0.683 55 A CB 1.045 19.957 19.000 -0.147 0.000 1.281 55 A HN 0.531 nan 8.150 nan 0.000 0.407 56 F N 1.250 121.140 119.950 -0.100 0.000 2.382 56 F HA 0.487 5.014 4.527 0.000 0.000 0.361 56 F C 0.041 175.761 175.800 -0.134 0.000 1.109 56 F CA -0.680 57.278 58.000 -0.070 0.000 1.031 56 F CB 2.067 41.073 39.000 0.010 0.000 1.234 56 F HN 0.257 nan 8.300 nan 0.000 0.445 57 V N 5.460 125.294 119.914 -0.132 0.000 2.385 57 V HA 0.297 4.417 4.120 0.000 0.000 0.269 57 V C 0.258 176.203 176.094 -0.249 0.000 1.043 57 V CA -0.516 61.602 62.300 -0.303 0.000 0.906 57 V CB 0.898 32.356 31.823 -0.607 0.000 0.995 57 V HN 0.498 nan 8.190 nan 0.000 0.467 58 I N 5.991 126.438 120.570 -0.204 0.000 2.306 58 I HA 0.363 4.533 4.170 0.000 0.000 0.288 58 I C -0.339 175.701 176.117 -0.128 0.000 1.036 58 I CA -0.073 61.183 61.300 -0.073 0.000 1.221 58 I CB 0.352 38.357 38.000 0.009 0.000 1.385 58 I HN 0.356 nan 8.210 nan 0.000 0.472 59 F N 5.133 125.147 119.950 0.107 0.000 2.375 59 F HA 0.249 4.776 4.527 0.000 0.000 0.333 59 F C 1.590 177.503 175.800 0.187 0.000 1.104 59 F CA -0.324 57.748 58.000 0.119 0.000 1.149 59 F CB 1.045 40.101 39.000 0.094 0.000 1.190 59 F HN 0.419 nan 8.300 nan 0.000 0.533 60 K N 0.649 121.275 120.400 0.377 0.000 2.155 60 K HA -0.017 4.303 4.320 0.000 0.000 0.203 60 K C -0.338 176.502 176.600 0.399 0.000 1.052 60 K CA 1.204 57.673 56.287 0.303 0.000 0.948 60 K CB 0.186 32.806 32.500 0.201 0.000 0.728 60 K HN 0.658 nan 8.250 nan 0.000 0.448 61 E N -0.005 120.364 120.200 0.282 0.000 2.222 61 E HA 0.085 4.435 4.350 0.000 0.000 0.267 61 E C 0.623 177.168 176.600 -0.091 0.000 0.884 61 E CA -0.471 55.986 56.400 0.095 0.000 0.764 61 E CB 2.307 32.044 29.700 0.062 0.000 1.169 61 E HN -0.185 nan 8.360 nan 0.000 0.413 62 V N 1.859 121.547 119.914 -0.377 0.000 2.453 62 V HA -0.311 3.809 4.120 0.000 0.000 0.252 62 V C 2.199 178.206 176.094 -0.145 0.000 1.068 62 V CA 2.478 64.585 62.300 -0.321 0.000 1.070 62 V CB -0.889 30.709 31.823 -0.374 0.000 0.664 62 V HN 0.757 nan 8.190 nan 0.000 0.461 63 S N 0.221 115.849 115.700 -0.120 0.000 2.359 63 S HA -0.244 4.226 4.470 0.000 0.000 0.224 63 S C 2.080 176.595 174.600 -0.142 0.000 1.035 63 S CA 1.725 59.871 58.200 -0.089 0.000 1.018 63 S CB -0.784 62.383 63.200 -0.055 0.000 0.876 63 S HN 0.544 nan 8.310 nan 0.000 0.448 64 S N 2.791 118.369 115.700 -0.204 0.000 2.359 64 S HA -0.059 4.412 4.470 0.000 0.000 0.223 64 S C 2.386 176.512 174.600 -0.790 0.000 1.039 64 S CA 1.275 59.215 58.200 -0.434 0.000 1.042 64 S CB -1.019 61.886 63.200 -0.492 0.000 0.915 64 S HN 0.787 nan 8.310 nan 0.000 0.439 65 A N 1.162 123.594 122.820 -0.646 0.000 1.933 65 A HA -0.120 4.200 4.320 0.000 0.000 0.218 65 A C 2.340 179.778 177.584 -0.243 0.000 1.175 65 A CA 2.069 53.881 52.037 -0.375 0.000 0.628 65 A CB -1.304 17.776 19.000 0.132 0.000 0.814 65 A HN 0.495 nan 8.150 nan 0.000 0.444 66 T N 0.289 114.788 114.554 -0.091 0.000 2.777 66 T HA -0.128 4.222 4.350 0.000 0.000 0.266 66 T C 1.863 176.450 174.700 -0.189 0.000 1.040 66 T CA 1.656 63.737 62.100 -0.032 0.000 1.141 66 T CB -0.439 68.477 68.868 0.080 0.000 0.868 66 T HN 0.567 nan 8.240 nan 0.000 0.444 67 N N 1.300 119.867 118.700 -0.222 0.000 2.069 67 N HA -0.021 4.719 4.740 0.000 0.000 0.191 67 N C 2.020 177.171 175.510 -0.598 0.000 1.031 67 N CA 1.403 54.317 53.050 -0.227 0.000 0.852 67 N CB -0.477 38.005 38.487 -0.008 0.000 1.018 67 N HN 0.401 nan 8.380 nan 0.000 0.423 68 A N 0.372 122.595 122.820 -0.994 0.000 1.933 68 A HA -0.101 4.219 4.320 0.000 0.000 0.218 68 A C 2.083 179.339 177.584 -0.547 0.000 1.175 68 A CA 1.128 52.393 52.037 -1.285 0.000 0.628 68 A CB -0.772 17.815 19.000 -0.689 0.000 0.814 68 A HN 0.315 nan 8.150 nan 0.000 0.444 69 L N 0.120 121.098 121.223 -0.409 0.000 1.994 69 L HA -0.153 4.187 4.340 0.000 0.000 0.208 69 L C 2.356 179.084 176.870 -0.237 0.000 1.071 69 L CA 2.266 56.914 54.840 -0.320 0.000 0.745 69 L CB -0.880 40.888 42.059 -0.485 0.000 0.892 69 L HN 0.385 nan 8.230 nan 0.000 0.431 70 R N -0.745 119.622 120.500 -0.221 0.000 2.075 70 R HA -0.046 4.294 4.340 0.000 0.000 0.232 70 R C 2.226 178.459 176.300 -0.111 0.000 1.126 70 R CA 1.463 57.484 56.100 -0.132 0.000 0.963 70 R CB -0.634 29.610 30.300 -0.092 0.000 0.858 70 R HN 0.395 nan 8.270 nan 0.000 0.435 71 S N 0.429 116.033 115.700 -0.159 0.000 2.402 71 S HA 0.000 4.470 4.470 0.000 0.000 0.229 71 S C 1.527 176.077 174.600 -0.083 0.000 1.021 71 S CA 1.024 59.178 58.200 -0.077 0.000 0.974 71 S CB 0.129 63.357 63.200 0.047 0.000 0.800 71 S HN 0.207 nan 8.310 nan 0.000 0.484 72 M N 0.759 120.261 119.600 -0.163 0.000 2.356 72 M HA 0.308 4.788 4.480 0.000 0.000 0.262 72 M C 0.248 176.561 176.300 0.021 0.000 1.097 72 M CA -0.085 55.143 55.300 -0.120 0.000 0.991 72 M CB -0.896 31.531 32.600 -0.289 0.000 1.450 72 M HN 0.129 nan 8.290 nan 0.000 0.495 73 Q N 1.816 121.614 119.800 -0.004 0.000 2.247 73 Q HA 0.319 4.659 4.340 0.000 0.000 0.288 73 Q C 1.129 177.166 176.000 0.062 0.000 1.079 73 Q CA 1.649 57.460 55.803 0.015 0.000 0.932 73 Q CB 0.015 28.742 28.738 -0.018 0.000 1.133 73 Q HN 0.701 nan 8.270 nan 0.000 0.377 74 G N 3.935 112.778 108.800 0.072 0.000 2.179 74 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 74 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 74 G C -0.251 174.717 174.900 0.112 0.000 1.010 74 G CA 0.176 45.321 45.100 0.074 0.000 0.736 74 G HN 0.652 nan 8.290 nan 0.000 0.513 75 F N 1.697 121.644 119.950 -0.005 0.000 2.504 75 F HA 0.533 5.060 4.527 0.000 0.000 0.369 75 F C -1.740 174.090 175.800 0.050 0.000 1.082 75 F CA -2.416 55.582 58.000 -0.004 0.000 1.216 75 F CB 0.952 39.916 39.000 -0.060 0.000 1.108 75 F HN -0.052 nan 8.300 nan 0.000 0.554 76 P HA 0.044 nan 4.420 nan 0.000 0.265 76 P C -1.341 175.787 177.300 -0.286 0.000 1.222 76 P CA 0.494 63.383 63.100 -0.352 0.000 0.767 76 P CB 0.050 31.532 31.700 -0.363 0.000 0.801 77 F N 4.878 124.741 119.950 -0.146 0.000 2.536 77 F HA 0.327 4.854 4.527 0.000 0.000 0.322 77 F C -0.407 175.428 175.800 0.060 0.000 1.144 77 F CA -0.925 57.057 58.000 -0.030 0.000 0.924 77 F CB 0.771 39.873 39.000 0.170 0.000 1.181 77 F HN 0.274 nan 8.300 nan 0.000 0.438 78 Y N 5.491 125.627 120.300 -0.274 0.000 3.225 78 Y HA -0.308 4.242 4.550 0.000 0.000 0.211 78 Y C 0.915 176.761 175.900 -0.091 0.000 1.223 78 Y CA 1.271 59.235 58.100 -0.228 0.000 1.284 78 Y CB -1.579 36.710 38.460 -0.285 0.000 1.367 78 Y HN 0.762 nan 8.280 nan 0.000 0.566 79 D N -2.818 117.595 120.400 0.021 0.000 2.946 79 D HA -0.218 4.422 4.640 0.000 0.000 0.202 79 D C 0.164 176.481 176.300 0.029 0.000 1.068 79 D CA 1.559 55.566 54.000 0.011 0.000 1.011 79 D CB -0.712 40.099 40.800 0.019 0.000 1.105 79 D HN 0.546 nan 8.370 nan 0.000 0.425 80 K N 0.185 120.630 120.400 0.075 0.000 2.316 80 K HA 0.484 4.804 4.320 0.000 0.000 0.251 80 K C -2.778 173.874 176.600 0.087 0.000 0.934 80 K CA -1.788 54.546 56.287 0.077 0.000 0.802 80 K CB 2.295 34.854 32.500 0.098 0.000 1.171 80 K HN -0.249 nan 8.250 nan 0.000 0.426 81 P HA 0.049 nan 4.420 nan 0.000 0.274 81 P C -0.630 176.718 177.300 0.079 0.000 1.291 81 P CA -0.121 63.009 63.100 0.049 0.000 0.815 81 P CB 0.431 32.147 31.700 0.027 0.000 0.897 82 M N 4.199 123.870 119.600 0.118 0.000 2.251 82 M HA 0.040 4.520 4.480 0.000 0.000 0.343 82 M C 0.316 176.650 176.300 0.057 0.000 1.245 82 M CA 0.436 55.800 55.300 0.106 0.000 1.061 82 M CB 0.304 32.990 32.600 0.144 0.000 1.723 82 M HN 0.169 nan 8.290 nan 0.000 0.449 83 R N 5.861 126.371 120.500 0.017 0.000 2.393 83 R HA 0.649 4.989 4.340 0.000 0.000 0.315 83 R C -1.884 174.394 176.300 -0.036 0.000 0.952 83 R CA -0.476 55.626 56.100 0.002 0.000 0.842 83 R CB 0.876 31.184 30.300 0.013 0.000 1.163 83 R HN 0.818 nan 8.270 nan 0.000 0.450 84 I N 3.623 124.171 120.570 -0.038 0.000 2.569 84 I HA 0.416 4.586 4.170 0.000 0.000 0.296 84 I C -0.363 175.709 176.117 -0.076 0.000 1.028 84 I CA -0.837 60.415 61.300 -0.080 0.000 1.082 84 I CB 2.309 40.246 38.000 -0.104 0.000 1.264 84 I HN 0.662 nan 8.210 nan 0.000 0.429 85 Q N 2.939 122.704 119.800 -0.059 0.000 2.693 85 Q HA 0.494 4.834 4.340 0.000 0.000 0.306 85 Q C -1.771 174.183 176.000 -0.077 0.000 0.969 85 Q CA -0.983 54.783 55.803 -0.061 0.000 0.757 85 Q CB 1.983 30.761 28.738 0.067 0.000 1.494 85 Q HN 0.344 nan 8.270 nan 0.000 0.459 86 Y N 0.570 120.894 120.300 0.041 0.000 2.320 86 Y HA 0.535 5.085 4.550 0.000 0.000 0.324 86 Y C 0.431 176.372 175.900 0.068 0.000 1.190 86 Y CA -0.436 57.694 58.100 0.050 0.000 1.215 86 Y CB 1.086 39.563 38.460 0.028 0.000 1.221 86 Y HN 0.686 nan 8.280 nan 0.000 0.486 87 A N 3.074 126.066 122.820 0.287 0.000 2.406 87 A HA 0.136 4.456 4.320 0.000 0.000 0.243 87 A C 1.233 178.903 177.584 0.145 0.000 1.082 87 A CA -0.323 51.855 52.037 0.234 0.000 0.786 87 A CB 0.331 19.546 19.000 0.357 0.000 1.029 87 A HN 0.996 nan 8.150 nan 0.000 0.495 88 K N -0.558 119.885 120.400 0.073 0.000 2.057 88 K HA -0.048 4.272 4.320 0.000 0.000 0.206 88 K C 0.918 177.546 176.600 0.046 0.000 1.050 88 K CA 1.787 58.096 56.287 0.035 0.000 0.935 88 K CB -0.152 32.346 32.500 -0.003 0.000 0.715 88 K HN 0.940 nan 8.250 nan 0.000 0.439 89 T N -1.734 112.858 114.554 0.063 0.000 2.864 89 T HA 0.255 4.605 4.350 0.000 0.000 0.289 89 T C -0.937 173.801 174.700 0.062 0.000 1.082 89 T CA -1.222 60.905 62.100 0.045 0.000 1.009 89 T CB 1.733 70.611 68.868 0.017 0.000 1.234 89 T HN -0.226 nan 8.240 nan 0.000 0.526 90 D N 1.558 121.983 120.400 0.041 0.000 2.399 90 D HA 0.404 5.045 4.640 0.000 0.000 0.241 90 D C 0.090 176.396 176.300 0.010 0.000 1.133 90 D CA 0.147 54.171 54.000 0.039 0.000 0.890 90 D CB 0.779 41.586 40.800 0.010 0.000 1.201 90 D HN 0.532 nan 8.370 nan 0.000 0.432 91 S N 1.018 116.725 115.700 0.011 0.000 2.584 91 S HA 0.036 4.506 4.470 0.000 0.000 0.273 91 S C 0.759 175.334 174.600 -0.041 0.000 1.311 91 S CA -0.747 57.438 58.200 -0.025 0.000 1.034 91 S CB 0.989 64.188 63.200 -0.002 0.000 0.939 91 S HN 0.309 nan 8.310 nan 0.000 0.513 92 D N 1.923 122.291 120.400 -0.053 0.000 2.203 92 D HA -0.153 4.487 4.640 0.000 0.000 0.199 92 D C 1.925 178.199 176.300 -0.043 0.000 0.997 92 D CA 1.025 54.997 54.000 -0.047 0.000 0.863 92 D CB -0.194 40.578 40.800 -0.048 0.000 0.928 92 D HN 0.523 nan 8.370 nan 0.000 0.458 93 I N -0.389 120.157 120.570 -0.041 0.000 2.361 93 I HA -0.183 3.987 4.170 0.000 0.000 0.251 93 I C 2.173 178.258 176.117 -0.053 0.000 1.133 93 I CA 0.822 62.100 61.300 -0.036 0.000 1.413 93 I CB -1.154 36.831 38.000 -0.024 0.000 1.073 93 I HN -0.000 nan 8.210 nan 0.000 0.424 94 I N 1.825 122.351 120.570 -0.073 0.000 2.286 94 I HA -0.104 4.066 4.170 0.000 0.000 0.245 94 I C 2.881 178.931 176.117 -0.113 0.000 1.104 94 I CA 1.375 62.592 61.300 -0.139 0.000 1.397 94 I CB -1.283 36.608 38.000 -0.181 0.000 1.072 94 I HN 0.180 nan 8.210 nan 0.000 0.417 95 A N 0.995 123.771 122.820 -0.073 0.000 1.902 95 A HA -0.210 4.110 4.320 0.000 0.000 0.217 95 A C 2.247 179.805 177.584 -0.045 0.000 1.181 95 A CA 1.460 53.465 52.037 -0.053 0.000 0.623 95 A CB -0.547 18.430 19.000 -0.039 0.000 0.818 95 A HN 0.336 nan 8.150 nan 0.000 0.443 96 K N -1.070 119.306 120.400 -0.041 0.000 2.360 96 K HA -0.078 4.242 4.320 0.000 0.000 0.201 96 K C 1.660 178.242 176.600 -0.030 0.000 1.046 96 K CA 1.421 57.689 56.287 -0.031 0.000 0.940 96 K CB -0.216 32.268 32.500 -0.027 0.000 0.748 96 K HN 0.598 nan 8.250 nan 0.000 0.465 97 M N -0.209 119.366 119.600 -0.042 0.000 2.643 97 M HA 0.077 4.557 4.480 0.000 0.000 0.209 97 M C 0.632 176.909 176.300 -0.038 0.000 1.328 97 M CA 0.365 55.643 55.300 -0.037 0.000 1.305 97 M CB -0.003 32.570 32.600 -0.046 0.000 1.048 97 M HN -0.188 nan 8.290 nan 0.000 0.504 98 K N 0.000 120.363 120.400 -0.062 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 98 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543