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 3ge8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV FE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.072 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 A N 1.975 124.830 122.820 0.058 0.000 2.567 3 A HA 0.478 4.797 4.320 -0.002 0.000 0.240 3 A C -0.624 177.040 177.584 0.134 0.000 1.053 3 A CA 0.737 52.813 52.037 0.065 0.000 0.755 3 A CB -0.636 18.374 19.000 0.017 0.000 0.978 3 A HN 0.746 nan 8.150 nan 0.000 0.507 4 F N 5.617 125.538 119.950 -0.049 0.000 2.610 4 F HA 0.441 4.967 4.527 -0.002 0.000 0.355 4 F C -2.366 173.390 175.800 -0.073 0.000 1.140 4 F CA -2.407 55.559 58.000 -0.057 0.000 1.037 4 F CB 2.358 41.324 39.000 -0.057 0.000 1.287 4 F HN 0.368 nan 8.300 nan 0.000 0.457 5 P HA 0.183 nan 4.420 nan 0.000 0.276 5 P C -0.895 176.217 177.300 -0.313 0.000 1.253 5 P CA 0.144 63.081 63.100 -0.271 0.000 0.766 5 P CB 1.277 32.794 31.700 -0.306 0.000 0.845 6 V N 1.472 121.273 119.914 -0.190 0.000 3.046 6 V HA 0.554 4.673 4.120 -0.002 0.000 0.316 6 V C -0.303 175.588 176.094 -0.338 0.000 1.104 6 V CA -0.856 61.338 62.300 -0.176 0.000 1.006 6 V CB 2.004 33.856 31.823 0.048 0.000 1.058 6 V HN 0.443 nan 8.190 nan 0.000 0.440 7 H N 1.933 120.995 119.070 -0.014 0.000 2.556 7 H HA 0.782 5.337 4.556 -0.002 0.000 0.310 7 H C 0.031 175.343 175.328 -0.027 0.000 1.057 7 H CA 0.307 56.332 56.048 -0.039 0.000 1.264 7 H CB 1.636 31.357 29.762 -0.069 0.000 1.404 7 H HN 1.098 nan 8.280 nan 0.000 0.462 8 A N 2.504 125.370 122.820 0.076 0.000 2.342 8 A HA 0.714 5.033 4.320 -0.002 0.000 0.323 8 A C -0.437 177.184 177.584 0.061 0.000 1.125 8 A CA -0.668 51.414 52.037 0.075 0.000 0.785 8 A CB 1.065 20.130 19.000 0.109 0.000 1.221 8 A HN 0.734 nan 8.150 nan 0.000 0.463 9 A N 1.740 124.594 122.820 0.057 0.000 2.273 9 A HA 0.644 4.963 4.320 -0.002 0.000 0.315 9 A C -0.920 176.739 177.584 0.124 0.000 1.256 9 A CA -0.352 51.725 52.037 0.067 0.000 0.851 9 A CB 0.098 19.116 19.000 0.030 0.000 1.172 9 A HN 0.927 nan 8.150 nan 0.000 0.508 10 F N 1.903 121.872 119.950 0.033 0.000 2.394 10 F HA 0.314 4.840 4.527 -0.002 0.000 0.340 10 F C 0.938 176.788 175.800 0.083 0.000 1.105 10 F CA -0.325 57.710 58.000 0.059 0.000 1.124 10 F CB 0.918 39.958 39.000 0.068 0.000 1.145 10 F HN 0.737 nan 8.300 nan 0.000 0.505 11 E N 5.960 126.060 120.200 -0.167 0.000 2.868 11 E HA -0.110 4.238 4.350 -0.002 0.000 0.246 11 E C 0.201 176.969 176.600 0.279 0.000 0.962 11 E CA 0.926 57.356 56.400 0.051 0.000 0.955 11 E CB 0.060 29.759 29.700 -0.002 0.000 0.903 11 E HN 0.777 nan 8.360 nan 0.000 0.524 12 K N 1.467 121.987 120.400 0.201 0.000 3.583 12 K HA -0.201 4.118 4.320 -0.002 0.000 0.287 12 K C -0.099 176.627 176.600 0.210 0.000 1.269 12 K CA 1.102 57.502 56.287 0.189 0.000 0.998 12 K CB -0.970 31.641 32.500 0.184 0.000 1.284 12 K HN 0.617 nan 8.250 nan 0.000 0.472 13 D N 0.138 120.686 120.400 0.247 0.000 2.377 13 D HA 0.169 4.808 4.640 -0.002 0.000 0.245 13 D C 0.910 177.330 176.300 0.200 0.000 1.196 13 D CA -0.215 53.917 54.000 0.222 0.000 0.962 13 D CB 0.433 41.351 40.800 0.197 0.000 1.127 13 D HN 0.100 nan 8.370 nan 0.000 0.471 14 F N 0.204 120.202 119.950 0.080 0.000 2.721 14 F HA 0.292 4.819 4.527 -0.000 0.000 0.301 14 F C -0.004 175.828 175.800 0.054 0.000 1.096 14 F CA -0.418 57.618 58.000 0.060 0.000 1.308 14 F CB -0.092 38.934 39.000 0.043 0.000 1.086 14 F HN 0.218 nan 8.300 nan 0.000 0.587 15 L N -0.965 119.807 121.223 -0.753 0.000 2.389 15 L HA 0.880 5.218 4.340 -0.002 0.000 0.249 15 L C -1.527 175.169 176.870 -0.289 0.000 1.083 15 L CA -1.334 53.134 54.840 -0.619 0.000 0.876 15 L CB 2.090 43.543 42.059 -1.009 0.000 1.489 15 L HN -0.301 nan 8.230 nan 0.000 0.412 16 V N 1.177 120.967 119.914 -0.207 0.000 2.459 16 V HA 0.512 4.631 4.120 -0.002 0.000 0.295 16 V C -0.381 175.661 176.094 -0.086 0.000 1.029 16 V CA -0.291 61.939 62.300 -0.117 0.000 0.874 16 V CB 1.273 33.019 31.823 -0.128 0.000 0.985 16 V HN 0.798 nan 8.190 nan 0.000 0.438 17 Q N 2.278 122.060 119.800 -0.030 0.000 2.297 17 Q HA 0.598 4.937 4.340 -0.002 0.000 0.268 17 Q C -0.893 175.129 176.000 0.037 0.000 1.045 17 Q CA -1.109 54.681 55.803 -0.021 0.000 0.861 17 Q CB 2.685 31.384 28.738 -0.066 0.000 1.344 17 Q HN 0.638 nan 8.270 nan 0.000 0.452 18 L N 1.861 123.096 121.223 0.020 0.000 2.418 18 L HA 0.253 4.592 4.340 -0.002 0.000 0.274 18 L C -1.334 175.455 176.870 -0.135 0.000 1.135 18 L CA 0.214 55.013 54.840 -0.069 0.000 0.870 18 L CB 0.585 42.608 42.059 -0.060 0.000 1.154 18 L HN 0.336 nan 8.230 nan 0.000 0.462 19 V N 6.116 125.960 119.914 -0.116 0.000 2.444 19 V HA 0.361 4.480 4.120 -0.002 0.000 0.294 19 V C -0.213 175.858 176.094 -0.038 0.000 1.022 19 V CA -0.802 61.460 62.300 -0.063 0.000 0.850 19 V CB 1.671 33.517 31.823 0.038 0.000 0.992 19 V HN 0.496 nan 8.190 nan 0.000 0.426 20 V N 6.501 126.401 119.914 -0.024 0.000 2.408 20 V HA 0.383 4.502 4.120 -0.002 0.000 0.267 20 V C 0.421 176.537 176.094 0.038 0.000 1.047 20 V CA -0.006 62.290 62.300 -0.008 0.000 0.937 20 V CB 1.302 33.112 31.823 -0.021 0.000 0.999 20 V HN 0.780 nan 8.190 nan 0.000 0.472 21 V N 2.214 122.178 119.914 0.083 0.000 3.420 21 V HA 0.713 4.832 4.120 -0.002 0.000 0.295 21 V C -0.446 175.697 176.094 0.082 0.000 1.201 21 V CA -0.829 61.513 62.300 0.071 0.000 0.995 21 V CB 1.923 33.781 31.823 0.058 0.000 1.244 21 V HN 0.717 nan 8.190 nan 0.000 0.466 22 D N -1.277 119.138 120.400 0.024 0.000 2.256 22 D HA 0.417 5.056 4.640 -0.002 0.000 0.246 22 D C 0.664 176.915 176.300 -0.082 0.000 1.042 22 D CA -0.682 53.319 54.000 0.003 0.000 0.841 22 D CB 1.706 42.494 40.800 -0.019 0.000 1.223 22 D HN 0.567 nan 8.370 nan 0.000 0.470 23 L N 3.766 124.943 121.223 -0.077 0.000 2.123 23 L HA -0.197 4.142 4.340 -0.002 0.000 0.217 23 L C 0.967 177.711 176.870 -0.209 0.000 1.081 23 L CA 1.848 56.563 54.840 -0.208 0.000 0.772 23 L CB -0.576 41.441 42.059 -0.071 0.000 0.890 23 L HN 0.577 nan 8.230 nan 0.000 0.437 24 N N -0.562 118.062 118.700 -0.127 0.000 2.251 24 N HA 0.039 4.778 4.740 -0.002 0.000 0.217 24 N C -0.315 175.132 175.510 -0.105 0.000 1.124 24 N CA -0.068 52.915 53.050 -0.112 0.000 0.843 24 N CB -0.033 38.411 38.487 -0.072 0.000 1.024 24 N HN 0.334 nan 8.380 nan 0.000 0.501 25 D N 1.060 121.388 120.400 -0.119 0.000 2.389 25 D HA 0.006 4.644 4.640 -0.002 0.000 0.247 25 D C 0.714 176.948 176.300 -0.110 0.000 1.128 25 D CA 0.253 54.195 54.000 -0.096 0.000 0.884 25 D CB 1.083 41.833 40.800 -0.084 0.000 1.194 25 D HN 0.172 nan 8.370 nan 0.000 0.441 26 S N 2.228 117.882 115.700 -0.077 0.000 2.600 26 S HA 0.049 4.518 4.470 -0.002 0.000 0.265 26 S C 1.533 176.095 174.600 -0.064 0.000 1.325 26 S CA -0.654 57.504 58.200 -0.070 0.000 1.002 26 S CB 0.853 64.028 63.200 -0.043 0.000 0.921 26 S HN 0.311 nan 8.310 nan 0.000 0.554 27 M N 1.019 120.587 119.600 -0.054 0.000 2.213 27 M HA -0.078 4.401 4.480 -0.002 0.000 0.263 27 M C 1.288 177.583 176.300 -0.008 0.000 1.062 27 M CA 1.231 56.516 55.300 -0.025 0.000 1.105 27 M CB -1.611 31.002 32.600 0.022 0.000 1.385 27 M HN 0.698 nan 8.290 nan 0.000 0.417 28 D N 0.210 120.604 120.400 -0.010 0.000 2.144 28 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 28 D C 2.111 178.412 176.300 0.003 0.000 0.984 28 D CA 1.130 55.128 54.000 -0.004 0.000 0.834 28 D CB -0.133 40.666 40.800 -0.002 0.000 0.955 28 D HN 0.504 nan 8.370 nan 0.000 0.465 29 Q N 0.217 120.014 119.800 -0.005 0.000 2.049 29 Q HA -0.062 4.277 4.340 -0.002 0.000 0.198 29 Q C 2.491 178.497 176.000 0.010 0.000 0.971 29 Q CA 0.552 56.354 55.803 -0.002 0.000 0.833 29 Q CB 0.095 28.822 28.738 -0.018 0.000 0.896 29 Q HN 0.085 nan 8.270 nan 0.000 0.434 30 V N 1.462 121.376 119.914 0.001 0.000 2.231 30 V HA -0.378 3.741 4.120 -0.002 0.000 0.250 30 V C 2.354 178.486 176.094 0.062 0.000 1.058 30 V CA 2.113 64.427 62.300 0.023 0.000 1.022 30 V CB -1.204 30.620 31.823 0.003 0.000 0.640 30 V HN 0.461 nan 8.190 nan 0.000 0.445 31 A N -0.314 122.537 122.820 0.051 0.000 1.892 31 A HA -0.334 3.985 4.320 -0.002 0.000 0.218 31 A C 2.197 179.862 177.584 0.136 0.000 1.188 31 A CA 2.447 54.530 52.037 0.077 0.000 0.631 31 A CB -0.630 18.373 19.000 0.005 0.000 0.822 31 A HN 0.606 nan 8.150 nan 0.000 0.447 32 E N -0.022 120.232 120.200 0.090 0.000 2.106 32 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 32 E C 1.953 178.616 176.600 0.105 0.000 0.984 32 E CA 1.710 58.166 56.400 0.094 0.000 0.806 32 E CB -0.197 29.537 29.700 0.057 0.000 0.750 32 E HN 0.636 nan 8.360 nan 0.000 0.458 33 K N -0.553 119.902 120.400 0.091 0.000 2.097 33 K HA -0.056 4.262 4.320 -0.002 0.000 0.205 33 K C 2.037 178.760 176.600 0.206 0.000 1.050 33 K CA 1.177 57.523 56.287 0.097 0.000 0.938 33 K CB 0.037 32.578 32.500 0.069 0.000 0.718 33 K HN 0.031 nan 8.250 nan 0.000 0.442 34 V N 1.263 121.309 119.914 0.221 0.000 2.307 34 V HA -0.231 3.887 4.120 -0.002 0.000 0.245 34 V C 2.332 178.548 176.094 0.203 0.000 1.045 34 V CA 2.031 64.503 62.300 0.287 0.000 1.024 34 V CB -0.689 31.332 31.823 0.329 0.000 0.651 34 V HN 0.329 nan 8.190 nan 0.000 0.449 35 A N -0.781 122.126 122.820 0.145 0.000 1.940 35 A HA -0.290 4.029 4.320 -0.002 0.000 0.219 35 A C 2.155 179.646 177.584 -0.154 0.000 1.176 35 A CA 2.048 53.980 52.037 -0.175 0.000 0.631 35 A CB -0.877 18.128 19.000 0.009 0.000 0.814 35 A HN 0.679 nan 8.150 nan 0.000 0.446 36 Y N 0.407 120.608 120.300 -0.166 0.000 2.193 36 Y HA -0.279 4.271 4.550 -0.001 0.000 0.285 36 Y C 2.041 177.730 175.900 -0.351 0.000 1.166 36 Y CA 2.359 60.299 58.100 -0.267 0.000 1.181 36 Y CB -0.201 38.057 38.460 -0.336 0.000 0.976 36 Y HN 0.522 nan 8.280 nan 0.000 0.520 37 H N -1.692 117.393 119.070 0.025 0.000 2.524 37 H HA 0.172 4.726 4.556 -0.002 0.000 0.280 37 H C 0.872 176.120 175.328 -0.133 0.000 1.018 37 H CA 0.745 56.769 56.048 -0.041 0.000 1.165 37 H CB -0.068 29.735 29.762 0.067 0.000 1.411 37 H HN 0.461 nan 8.280 nan 0.000 0.569 38 C N -1.320 117.866 119.300 -0.190 0.000 3.108 38 C HA 0.135 4.593 4.460 -0.002 0.000 0.459 38 C C 1.030 175.849 174.990 -0.284 0.000 1.439 38 C CA -0.323 58.543 59.018 -0.253 0.000 2.376 38 C CB 0.270 27.729 27.740 -0.469 0.000 2.844 38 C HN 0.018 nan 8.230 nan 0.000 0.516 39 V N 4.267 123.936 119.914 -0.409 0.000 2.673 39 V HA 0.153 4.272 4.120 -0.002 0.000 0.303 39 V C 0.557 176.553 176.094 -0.163 0.000 1.046 39 V CA 1.208 63.364 62.300 -0.240 0.000 1.126 39 V CB 0.047 31.766 31.823 -0.173 0.000 0.934 39 V HN 0.689 nan 8.190 nan 0.000 0.487 40 N N 2.888 121.531 118.700 -0.096 0.000 2.900 40 N HA -0.216 4.523 4.740 -0.002 0.000 0.240 40 N C 1.179 176.638 175.510 -0.086 0.000 0.953 40 N CA 1.860 54.861 53.050 -0.082 0.000 0.950 40 N CB -0.549 37.884 38.487 -0.090 0.000 1.102 40 N HN 0.783 nan 8.380 nan 0.000 0.593 41 R N 0.171 120.618 120.500 -0.088 0.000 2.098 41 R HA 0.268 4.607 4.340 -0.002 0.000 0.203 41 R C 1.488 177.784 176.300 -0.006 0.000 1.166 41 R CA 0.492 56.560 56.100 -0.054 0.000 1.090 41 R CB 0.258 30.523 30.300 -0.060 0.000 0.992 41 R HN 0.055 nan 8.270 nan 0.000 0.477 42 R N -0.126 120.382 120.500 0.013 0.000 2.541 42 R HA 0.292 4.631 4.340 -0.002 0.000 0.332 42 R C -0.816 175.522 176.300 0.063 0.000 0.951 42 R CA -0.007 56.131 56.100 0.064 0.000 1.136 42 R CB 1.998 32.396 30.300 0.163 0.000 1.449 42 R HN -0.094 nan 8.270 nan 0.000 0.531 43 V N 1.297 121.227 119.914 0.025 0.000 2.531 43 V HA 0.526 4.645 4.120 -0.002 0.000 0.301 43 V C -0.233 175.876 176.094 0.025 0.000 1.034 43 V CA -1.236 61.093 62.300 0.049 0.000 0.865 43 V CB 1.656 33.512 31.823 0.054 0.000 0.995 43 V HN 0.202 nan 8.190 nan 0.000 0.424 44 A N 7.431 130.275 122.820 0.041 0.000 2.440 44 A HA 0.661 4.979 4.320 -0.002 0.000 0.251 44 A C -1.966 175.634 177.584 0.027 0.000 1.089 44 A CA -0.947 51.101 52.037 0.019 0.000 0.779 44 A CB -0.136 18.869 19.000 0.010 0.000 1.022 44 A HN 0.652 nan 8.150 nan 0.000 0.492 45 P HA 0.355 nan 4.420 nan 0.000 0.271 45 P C -0.691 176.603 177.300 -0.010 0.000 1.218 45 P CA 0.002 63.123 63.100 0.034 0.000 0.780 45 P CB 0.628 32.343 31.700 0.025 0.000 0.901 46 R N -0.279 120.202 120.500 -0.032 0.000 2.764 46 R HA 0.503 4.842 4.340 -0.002 0.000 0.270 46 R C -0.691 175.554 176.300 -0.091 0.000 1.014 46 R CA -1.069 54.943 56.100 -0.147 0.000 0.904 46 R CB 0.975 31.051 30.300 -0.373 0.000 1.236 46 R HN 0.182 nan 8.270 nan 0.000 0.466 47 E N 0.452 120.603 120.200 -0.082 0.000 2.383 47 E HA 0.458 4.806 4.350 -0.002 0.000 0.264 47 E C 0.396 176.994 176.600 -0.004 0.000 1.050 47 E CA 0.681 57.078 56.400 -0.004 0.000 0.896 47 E CB 1.302 30.999 29.700 -0.004 0.000 0.982 47 E HN 0.872 nan 8.360 nan 0.000 0.424 48 G N -0.130 108.775 108.800 0.175 0.000 2.361 48 G HA2 0.013 3.972 3.960 -0.002 0.000 0.331 48 G HA3 0.013 3.972 3.960 -0.002 0.000 0.331 48 G C -1.373 173.775 174.900 0.412 0.000 1.324 48 G CA -0.823 44.453 45.100 0.294 0.000 0.984 48 G HN 0.324 nan 8.290 nan 0.000 0.586 49 V N 1.606 121.702 119.914 0.304 0.000 2.394 49 V HA 0.521 4.640 4.120 -0.002 0.000 0.282 49 V C 0.913 176.951 176.094 -0.092 0.000 1.031 49 V CA -0.390 61.977 62.300 0.112 0.000 0.881 49 V CB 1.408 33.266 31.823 0.059 0.000 0.982 49 V HN 0.669 nan 8.190 nan 0.000 0.451 50 M N 6.508 125.945 119.600 -0.271 0.000 2.184 50 M HA 0.417 4.896 4.480 -0.002 0.000 0.351 50 M C -0.081 176.066 176.300 -0.255 0.000 1.395 50 M CA 0.032 55.028 55.300 -0.508 0.000 1.117 50 M CB 0.467 32.831 32.600 -0.393 0.000 1.708 50 M HN 0.547 nan 8.290 nan 0.000 0.468 51 R N 2.204 122.546 120.500 -0.263 0.000 2.873 51 R HA 0.797 5.135 4.340 -0.002 0.000 0.264 51 R C -1.085 175.147 176.300 -0.113 0.000 1.026 51 R CA -0.920 55.102 56.100 -0.129 0.000 1.002 51 R CB 1.533 31.781 30.300 -0.088 0.000 1.174 51 R HN 0.444 nan 8.270 nan 0.000 0.488 52 V N 2.046 121.956 119.914 -0.006 0.000 2.555 52 V HA 0.610 4.729 4.120 -0.002 0.000 0.302 52 V C -0.023 176.136 176.094 0.107 0.000 1.038 52 V CA -0.896 61.452 62.300 0.079 0.000 0.887 52 V CB 1.868 33.791 31.823 0.166 0.000 0.991 52 V HN 0.760 nan 8.190 nan 0.000 0.434 53 R N 2.284 122.811 120.500 0.044 0.000 2.774 53 R HA 0.657 4.995 4.340 -0.002 0.000 0.272 53 R C -0.940 175.367 176.300 0.012 0.000 1.000 53 R CA -1.142 54.863 56.100 -0.159 0.000 0.906 53 R CB 1.897 32.080 30.300 -0.194 0.000 1.227 53 R HN 0.424 nan 8.270 nan 0.000 0.468 54 K N 1.229 121.576 120.400 -0.088 0.000 2.485 54 K HA -0.063 4.256 4.320 -0.002 0.000 0.277 54 K C -0.172 176.479 176.600 0.085 0.000 0.990 54 K CA 0.104 56.446 56.287 0.092 0.000 0.994 54 K CB 0.127 32.660 32.500 0.055 0.000 0.906 54 K HN 0.509 nan 8.250 nan 0.000 0.488 55 H N 3.684 122.778 119.070 0.040 0.000 3.167 55 H HA -0.104 4.451 4.556 -0.002 0.000 0.306 55 H C 0.249 175.574 175.328 -0.004 0.000 0.965 55 H CA 1.387 57.447 56.048 0.020 0.000 1.408 55 H CB 0.149 29.930 29.762 0.033 0.000 1.406 55 H HN 0.605 nan 8.280 nan 0.000 0.576 56 R N 1.377 121.674 120.500 -0.338 0.000 3.922 56 R HA -0.212 4.127 4.340 -0.002 0.000 0.447 56 R C 0.333 176.531 176.300 -0.170 0.000 1.035 56 R CA 1.006 56.903 56.100 -0.338 0.000 1.289 56 R CB -2.053 27.972 30.300 -0.457 0.000 1.906 56 R HN 0.589 nan 8.270 nan 0.000 0.540 57 S N 0.193 115.817 115.700 -0.128 0.000 2.603 57 S HA 0.248 4.717 4.470 -0.002 0.000 0.268 57 S C 1.737 176.266 174.600 -0.118 0.000 1.317 57 S CA 0.432 58.562 58.200 -0.118 0.000 1.012 57 S CB 1.421 64.537 63.200 -0.140 0.000 0.926 57 S HN 0.323 nan 8.310 nan 0.000 0.539 58 T N 0.781 115.270 114.554 -0.109 0.000 2.894 58 T HA 0.168 4.517 4.350 -0.002 0.000 0.258 58 T C 0.182 174.812 174.700 -0.117 0.000 1.043 58 T CA 0.280 62.323 62.100 -0.095 0.000 1.141 58 T CB -0.344 68.480 68.868 -0.073 0.000 0.873 58 T HN 0.518 nan 8.240 nan 0.000 0.449 59 E N 1.794 121.904 120.200 -0.150 0.000 2.289 59 E HA 0.446 4.795 4.350 -0.002 0.000 0.278 59 E C -0.257 176.178 176.600 -0.276 0.000 1.032 59 E CA -0.485 55.808 56.400 -0.178 0.000 0.854 59 E CB 0.760 30.356 29.700 -0.174 0.000 1.046 59 E HN 0.498 nan 8.360 nan 0.000 0.409 60 L N 3.018 124.115 121.223 -0.211 0.000 2.395 60 L HA 0.317 4.656 4.340 -0.002 0.000 0.269 60 L C 0.461 177.188 176.870 -0.238 0.000 1.133 60 L CA -0.527 54.184 54.840 -0.215 0.000 0.812 60 L CB 0.228 42.230 42.059 -0.096 0.000 1.125 60 L HN 0.389 nan 8.230 nan 0.000 0.452 61 F N 1.640 121.574 119.950 -0.027 0.000 2.471 61 F HA 0.220 4.746 4.527 -0.002 0.000 0.353 61 F C -1.577 174.205 175.800 -0.030 0.000 1.113 61 F CA -1.783 56.201 58.000 -0.027 0.000 1.262 61 F CB 0.016 38.998 39.000 -0.030 0.000 1.146 61 F HN 0.237 nan 8.300 nan 0.000 0.578 62 P HA 0.015 nan 4.420 nan 0.000 0.264 62 P C 0.245 177.585 177.300 0.067 0.000 1.183 62 P CA 0.267 63.420 63.100 0.087 0.000 0.763 62 P CB 0.534 32.275 31.700 0.067 0.000 0.807 63 R N 2.580 123.102 120.500 0.036 0.000 2.139 63 R HA -0.154 4.185 4.340 -0.002 0.000 0.243 63 R C 1.212 177.516 176.300 0.007 0.000 1.145 63 R CA 1.808 57.920 56.100 0.020 0.000 0.976 63 R CB -0.478 29.827 30.300 0.010 0.000 0.866 63 R HN 0.643 nan 8.270 nan 0.000 0.449 64 D N -0.040 120.362 120.400 0.003 0.000 2.354 64 D HA -0.060 4.578 4.640 -0.002 0.000 0.209 64 D C 0.994 177.278 176.300 -0.027 0.000 1.015 64 D CA -0.078 53.915 54.000 -0.012 0.000 0.867 64 D CB -0.062 40.733 40.800 -0.008 0.000 0.933 64 D HN 0.150 nan 8.370 nan 0.000 0.520 65 M N 2.643 122.229 119.600 -0.023 0.000 2.252 65 M HA 0.057 4.535 4.480 -0.002 0.000 0.333 65 M C 0.162 176.398 176.300 -0.106 0.000 1.111 65 M CA 0.218 55.487 55.300 -0.052 0.000 1.140 65 M CB 0.890 33.474 32.600 -0.027 0.000 1.538 65 M HN -0.024 nan 8.290 nan 0.000 0.448 66 T N 1.696 116.171 114.554 -0.133 0.000 2.902 66 T HA 0.295 4.644 4.350 -0.002 0.000 0.280 66 T C 1.408 175.942 174.700 -0.275 0.000 0.992 66 T CA -1.118 60.878 62.100 -0.174 0.000 1.015 66 T CB 0.843 69.622 68.868 -0.147 0.000 1.044 66 T HN 0.620 nan 8.240 nan 0.000 0.520 67 I N 1.408 121.781 120.570 -0.329 0.000 2.087 67 I HA -0.241 3.928 4.170 -0.002 0.000 0.240 67 I C 3.056 178.889 176.117 -0.475 0.000 1.054 67 I CA 2.178 63.181 61.300 -0.495 0.000 1.311 67 I CB -2.108 35.499 38.000 -0.655 0.000 1.024 67 I HN 0.937 nan 8.210 nan 0.000 0.402 68 A N 0.531 123.131 122.820 -0.366 0.000 1.896 68 A HA -0.288 4.031 4.320 -0.002 0.000 0.220 68 A C 2.235 179.707 177.584 -0.186 0.000 1.206 68 A CA 2.460 54.352 52.037 -0.241 0.000 0.647 68 A CB -0.958 17.947 19.000 -0.160 0.000 0.828 68 A HN 0.576 nan 8.150 nan 0.000 0.455 69 E N -0.171 119.923 120.200 -0.177 0.000 2.274 69 E HA -0.088 4.261 4.350 -0.002 0.000 0.194 69 E C 2.224 178.737 176.600 -0.145 0.000 0.996 69 E CA 0.958 57.281 56.400 -0.128 0.000 0.840 69 E CB -0.129 29.509 29.700 -0.102 0.000 0.772 69 E HN 0.837 nan 8.360 nan 0.000 0.491 70 S N -0.562 114.979 115.700 -0.265 0.000 2.447 70 S HA -0.026 4.443 4.470 -0.002 0.000 0.233 70 S C 1.890 176.390 174.600 -0.166 0.000 1.006 70 S CA 0.768 58.746 58.200 -0.369 0.000 0.957 70 S CB -0.095 62.562 63.200 -0.906 0.000 0.773 70 S HN 0.397 nan 8.310 nan 0.000 0.507 71 G N 0.854 109.584 108.800 -0.116 0.000 2.225 71 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 71 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 71 G C 0.072 174.990 174.900 0.031 0.000 0.988 71 G CA 0.176 45.268 45.100 -0.014 0.000 0.625 71 G HN 0.576 nan 8.290 nan 0.000 0.527 72 L N 1.572 122.792 121.223 -0.006 0.000 2.593 72 L HA 0.108 4.447 4.340 -0.002 0.000 0.287 72 L C 0.661 177.685 176.870 0.256 0.000 1.243 72 L CA -0.004 54.908 54.840 0.121 0.000 0.890 72 L CB 0.147 42.261 42.059 0.092 0.000 1.134 72 L HN 0.255 nan 8.230 nan 0.000 0.502 73 N N 3.700 122.529 118.700 0.215 0.000 2.495 73 N HA 0.382 5.120 4.740 -0.002 0.000 0.280 73 N C -2.421 173.110 175.510 0.035 0.000 1.168 73 N CA -1.494 51.657 53.050 0.169 0.000 0.978 73 N CB 0.586 39.116 38.487 0.072 0.000 1.191 73 N HN 0.267 nan 8.380 nan 0.000 0.497 74 P HA 0.028 nan 4.420 nan 0.000 0.269 74 P C 0.472 177.594 177.300 -0.296 0.000 1.209 74 P CA 0.570 63.243 63.100 -0.711 0.000 0.776 74 P CB 0.216 31.472 31.700 -0.739 0.000 0.876 75 T N -2.099 112.283 114.554 -0.286 0.000 5.888 75 T HA -0.228 4.120 4.350 -0.002 0.000 0.275 75 T C 0.127 174.878 174.700 0.085 0.000 2.123 75 T CA 0.904 62.936 62.100 -0.113 0.000 3.523 75 T CB -2.593 66.269 68.868 -0.010 0.000 1.240 75 T HN 0.542 nan 8.240 nan 0.000 1.133 76 E N 0.194 120.429 120.200 0.058 0.000 2.409 76 E HA 0.468 4.817 4.350 -0.002 0.000 0.257 76 E C 0.380 177.065 176.600 0.142 0.000 1.150 76 E CA -0.332 56.139 56.400 0.118 0.000 0.942 76 E CB 0.937 30.717 29.700 0.133 0.000 0.979 76 E HN 0.373 nan 8.360 nan 0.000 0.447 77 V N 3.321 123.314 119.914 0.132 0.000 2.465 77 V HA 0.298 4.417 4.120 -0.002 0.000 0.279 77 V C 0.290 176.470 176.094 0.142 0.000 1.045 77 V CA -0.279 62.076 62.300 0.091 0.000 0.938 77 V CB 0.255 32.038 31.823 -0.068 0.000 0.986 77 V HN 0.444 nan 8.190 nan 0.000 0.467 78 I N 0.509 121.154 120.570 0.125 0.000 2.740 78 I HA 0.767 4.936 4.170 -0.002 0.000 0.303 78 I C -1.086 175.107 176.117 0.128 0.000 1.044 78 I CA -0.822 60.574 61.300 0.160 0.000 1.064 78 I CB 2.491 40.596 38.000 0.175 0.000 1.249 78 I HN 0.331 nan 8.210 nan 0.000 0.433 79 D N 3.894 124.366 120.400 0.119 0.000 2.185 79 D HA 0.503 5.142 4.640 -0.002 0.000 0.247 79 D C -0.653 175.630 176.300 -0.027 0.000 1.027 79 D CA -0.289 53.746 54.000 0.059 0.000 0.861 79 D CB 2.793 43.627 40.800 0.057 0.000 1.202 79 D HN 0.320 nan 8.370 nan 0.000 0.453 80 V N 2.136 121.964 119.914 -0.143 0.000 2.350 80 V HA 0.378 4.497 4.120 -0.002 0.000 0.285 80 V C 0.332 176.090 176.094 -0.560 0.000 1.014 80 V CA -0.674 61.435 62.300 -0.317 0.000 0.831 80 V CB 1.251 32.890 31.823 -0.307 0.000 1.000 80 V HN 0.452 nan 8.190 nan 0.000 0.433 81 V N 1.679 121.351 119.914 -0.403 0.000 3.158 81 V HA 0.734 4.853 4.120 -0.002 0.000 0.315 81 V C -0.823 175.048 176.094 -0.371 0.000 1.148 81 V CA -1.051 61.062 62.300 -0.311 0.000 1.042 81 V CB 2.231 33.979 31.823 -0.124 0.000 1.101 81 V HN 0.444 nan 8.190 nan 0.000 0.448 82 F N 1.336 121.213 119.950 -0.121 0.000 2.399 82 F HA 0.567 5.093 4.527 -0.002 0.000 0.334 82 F C 0.951 176.726 175.800 -0.041 0.000 1.097 82 F CA -0.316 57.649 58.000 -0.058 0.000 1.076 82 F CB 1.365 40.351 39.000 -0.024 0.000 1.162 82 F HN 0.796 nan 8.300 nan 0.000 0.495 83 E N 0.000 120.279 120.200 0.131 0.000 2.725 83 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 83 E CA 0.000 56.450 56.400 0.083 0.000 0.976 83 E CB 0.000 29.725 29.700 0.041 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440