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 1jsg_1_A DATA FIRST_RESID 4 DATA SEQUENCE CPTLGEAVTD HPDRLWAWEK FVYLDEKQHA WLPLTIEIKD RLQLRVLLRR DATA SEQUENCE EDVVLGRPMT PTQIGPSLLP IMWQLYPDGR YRSSDSSFWR LVYHIKIDGV DATA SEQUENCE EDMLLELLPD D 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 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.987 174.990 -0.005 0.000 1.270 4 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 4 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 5 P HA 0.566 nan 4.420 nan 0.000 0.297 5 P C 0.182 177.477 177.300 -0.008 0.000 1.303 5 P CA 0.818 63.914 63.100 -0.006 0.000 0.753 5 P CB -0.142 31.554 31.700 -0.007 0.000 1.281 6 T N 0.685 115.234 114.554 -0.009 0.000 2.761 6 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 6 T C -0.295 174.397 174.700 -0.014 0.000 0.931 6 T CA 0.165 62.259 62.100 -0.011 0.000 1.164 6 T CB -0.666 68.194 68.868 -0.013 0.000 0.876 6 T HN 0.109 nan 8.240 nan 0.000 0.534 7 L N 4.820 126.036 121.223 -0.012 0.000 2.366 7 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 7 L C 0.703 177.566 176.870 -0.012 0.000 1.010 7 L CA -0.697 54.136 54.840 -0.013 0.000 0.879 7 L CB 0.934 42.986 42.059 -0.010 0.000 1.228 7 L HN 0.855 nan 8.230 nan 0.000 0.439 8 G N 2.446 111.237 108.800 -0.016 0.000 3.075 8 G HA2 0.846 4.806 3.960 -0.000 0.000 0.253 8 G HA3 0.846 4.806 3.960 -0.000 0.000 0.253 8 G C -1.067 173.825 174.900 -0.014 0.000 1.353 8 G CA -0.363 44.730 45.100 -0.012 0.000 1.051 8 G HN 0.479 nan 8.290 nan 0.000 0.553 9 E N -1.759 118.436 120.200 -0.009 0.000 2.390 9 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 9 E C -0.605 175.992 176.600 -0.004 0.000 0.992 9 E CA -1.020 55.374 56.400 -0.009 0.000 0.790 9 E CB 1.425 31.118 29.700 -0.010 0.000 1.248 9 E HN 0.728 nan 8.360 nan 0.000 0.447 10 A N 1.256 124.075 122.820 -0.002 0.000 2.407 10 A HA 0.524 4.844 4.320 -0.000 0.000 0.248 10 A C -0.220 177.340 177.584 -0.040 0.000 1.082 10 A CA -0.458 51.584 52.037 0.009 0.000 0.785 10 A CB 0.494 19.513 19.000 0.031 0.000 1.020 10 A HN 0.367 nan 8.150 nan 0.000 0.489 11 V N 1.625 121.473 119.914 -0.111 0.000 2.495 11 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 11 V C 1.048 177.006 176.094 -0.227 0.000 1.031 11 V CA 0.285 62.426 62.300 -0.264 0.000 0.871 11 V CB 1.672 33.115 31.823 -0.633 0.000 0.988 11 V HN 1.109 nan 8.190 nan 0.000 0.432 12 T N -1.206 113.227 114.554 -0.202 0.000 3.040 12 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 12 T C 0.210 174.624 174.700 -0.477 0.000 1.058 12 T CA -0.038 61.900 62.100 -0.269 0.000 0.988 12 T CB -0.037 68.754 68.868 -0.128 0.000 0.993 12 T HN 0.515 nan 8.240 nan 0.000 0.519 13 D N 2.426 122.651 120.400 -0.290 0.000 2.467 13 D HA 0.227 4.867 4.640 -0.000 0.000 0.220 13 D C -0.507 175.847 176.300 0.091 0.000 1.103 13 D CA -0.480 53.438 54.000 -0.135 0.000 0.886 13 D CB 0.325 41.134 40.800 0.014 0.000 1.025 13 D HN 0.337 nan 8.370 nan 0.000 0.514 14 H N 2.414 121.642 119.070 0.263 0.000 2.472 14 H HA 0.363 4.919 4.556 0.000 0.000 0.335 14 H C -1.997 173.425 175.328 0.157 0.000 1.136 14 H CA -2.462 53.730 56.048 0.240 0.000 1.264 14 H CB 0.310 30.177 29.762 0.174 0.000 1.486 14 H HN 0.261 nan 8.280 nan 0.000 0.517 15 P HA -0.034 nan 4.420 nan 0.000 0.269 15 P C 0.612 178.031 177.300 0.198 0.000 1.209 15 P CA 0.093 63.297 63.100 0.173 0.000 0.776 15 P CB 0.794 32.506 31.700 0.021 0.000 0.876 16 D N 1.358 121.851 120.400 0.156 0.000 2.346 16 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 16 D C 0.086 176.437 176.300 0.085 0.000 1.001 16 D CA 0.383 54.449 54.000 0.109 0.000 0.871 16 D CB 0.361 41.205 40.800 0.073 0.000 0.943 16 D HN 0.141 nan 8.370 nan 0.000 0.518 17 R N -0.391 120.136 120.500 0.045 0.000 2.566 17 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 17 R C -1.999 174.215 176.300 -0.142 0.000 1.071 17 R CA -0.678 55.301 56.100 -0.201 0.000 0.915 17 R CB 1.608 31.533 30.300 -0.625 0.000 1.228 17 R HN 0.001 nan 8.270 nan 0.000 0.449 18 L N 3.047 124.176 121.223 -0.156 0.000 2.376 18 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 18 L C -1.021 175.993 176.870 0.240 0.000 0.987 18 L CA -0.604 54.327 54.840 0.152 0.000 0.828 18 L CB 1.347 43.449 42.059 0.072 0.000 1.249 18 L HN 0.597 nan 8.230 nan 0.000 0.409 19 W N 2.625 124.139 121.300 0.356 0.000 2.478 19 W HA 0.614 5.274 4.660 -0.000 0.000 0.318 19 W C 0.170 176.814 176.519 0.209 0.000 1.062 19 W CA -1.058 56.449 57.345 0.270 0.000 1.210 19 W CB 2.152 31.754 29.460 0.237 0.000 1.325 19 W HN 0.565 nan 8.180 nan 0.000 0.496 20 A N 4.134 127.048 122.820 0.156 0.000 2.491 20 A HA -0.018 4.302 4.320 -0.000 0.000 0.261 20 A C 0.494 178.046 177.584 -0.053 0.000 1.101 20 A CA -0.022 51.782 52.037 -0.390 0.000 0.772 20 A CB 0.221 18.978 19.000 -0.406 0.000 1.043 20 A HN 0.941 nan 8.150 nan 0.000 0.501 21 W N 1.942 123.107 121.300 -0.225 0.000 2.640 21 W HA 0.121 4.781 4.660 0.001 0.000 0.271 21 W C 0.413 176.850 176.519 -0.137 0.000 1.218 21 W CA 0.786 58.065 57.345 -0.109 0.000 1.382 21 W CB 0.411 29.843 29.460 -0.046 0.000 1.067 21 W HN 0.831 nan 8.180 nan 0.000 0.590 22 E N -0.923 119.298 120.200 0.034 0.000 2.442 22 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 22 E C 1.017 177.486 176.600 -0.220 0.000 0.935 22 E CA -0.753 55.610 56.400 -0.061 0.000 0.856 22 E CB 1.697 31.424 29.700 0.045 0.000 1.571 22 E HN -0.442 nan 8.360 nan 0.000 0.431 23 K N 0.194 120.404 120.400 -0.316 0.000 2.057 23 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 23 K C 0.460 176.644 176.600 -0.693 0.000 1.049 23 K CA 1.438 57.352 56.287 -0.621 0.000 0.931 23 K CB 0.035 31.983 32.500 -0.920 0.000 0.714 23 K HN 0.294 nan 8.250 nan 0.000 0.440 24 F N 0.158 120.124 119.950 0.027 0.000 2.881 24 F HA 0.240 4.767 4.527 0.000 0.000 0.343 24 F C -0.546 175.326 175.800 0.120 0.000 1.233 24 F CA -0.670 57.386 58.000 0.094 0.000 1.262 24 F CB 0.824 39.882 39.000 0.095 0.000 0.980 24 F HN -0.395 nan 8.300 nan 0.000 0.506 25 V N 0.036 120.037 119.914 0.144 0.000 2.711 25 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 25 V C -1.116 175.013 176.094 0.058 0.000 1.097 25 V CA -1.171 61.237 62.300 0.180 0.000 0.906 25 V CB 1.992 33.905 31.823 0.151 0.000 1.015 25 V HN 0.056 nan 8.190 nan 0.000 0.427 26 Y N 4.030 124.502 120.300 0.287 0.000 2.509 26 Y HA 0.831 5.381 4.550 -0.000 0.000 0.341 26 Y C -0.370 175.743 175.900 0.355 0.000 1.038 26 Y CA -0.930 57.375 58.100 0.343 0.000 1.089 26 Y CB 2.108 40.767 38.460 0.331 0.000 1.241 26 Y HN 0.482 nan 8.280 nan 0.000 0.468 27 L N 2.716 124.268 121.223 0.549 0.000 2.381 27 L HA 0.430 4.770 4.340 -0.000 0.000 0.268 27 L C -0.709 176.532 176.870 0.618 0.000 0.997 27 L CA -0.583 54.508 54.840 0.418 0.000 0.818 27 L CB 1.649 43.765 42.059 0.095 0.000 1.310 27 L HN 0.782 nan 8.230 nan 0.000 0.416 28 D N 0.010 120.738 120.400 0.547 0.000 2.564 28 D HA 0.258 4.898 4.640 -0.000 0.000 0.273 28 D C 0.554 177.159 176.300 0.507 0.000 1.192 28 D CA -0.476 53.865 54.000 0.568 0.000 1.080 28 D CB 0.504 41.587 40.800 0.470 0.000 1.160 28 D HN 0.463 nan 8.370 nan 0.000 0.607 29 E N -0.702 119.800 120.200 0.503 0.000 2.333 29 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 29 E C 0.884 177.540 176.600 0.094 0.000 1.007 29 E CA 1.051 57.654 56.400 0.339 0.000 0.845 29 E CB -0.392 29.496 29.700 0.313 0.000 0.766 29 E HN 0.437 nan 8.360 nan 0.000 0.507 30 K N 0.312 120.704 120.400 -0.012 0.000 2.387 30 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 30 K C -0.006 176.413 176.600 -0.301 0.000 1.022 30 K CA 0.011 56.149 56.287 -0.248 0.000 1.128 30 K CB 0.277 32.439 32.500 -0.565 0.000 0.853 30 K HN 0.015 nan 8.250 nan 0.000 0.523 31 Q N 0.834 120.564 119.800 -0.116 0.000 2.494 31 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 31 Q C -1.212 174.784 176.000 -0.006 0.000 1.145 31 Q CA 0.448 56.194 55.803 -0.094 0.000 0.943 31 Q CB -1.568 27.104 28.738 -0.110 0.000 1.338 31 Q HN 0.577 nan 8.270 nan 0.000 0.492 32 H N -1.062 118.030 119.070 0.037 0.000 2.489 32 H HA 0.609 5.165 4.556 -0.000 0.000 0.322 32 H C 0.131 175.440 175.328 -0.031 0.000 1.091 32 H CA -0.355 55.672 56.048 -0.035 0.000 1.291 32 H CB 1.302 31.062 29.762 -0.002 0.000 1.436 32 H HN 0.344 nan 8.280 nan 0.000 0.480 33 A N 3.816 126.609 122.820 -0.045 0.000 2.328 33 A HA 0.258 4.578 4.320 -0.000 0.000 0.284 33 A C -1.259 176.233 177.584 -0.154 0.000 1.160 33 A CA -0.432 51.584 52.037 -0.034 0.000 0.818 33 A CB 0.189 19.133 19.000 -0.094 0.000 1.087 33 A HN 0.702 nan 8.150 nan 0.000 0.504 34 W N 2.267 123.638 121.300 0.119 0.000 2.600 34 W HA 0.535 5.195 4.660 0.000 0.000 0.325 34 W C -0.644 175.967 176.519 0.154 0.000 1.034 34 W CA -0.359 57.046 57.345 0.101 0.000 1.226 34 W CB 1.594 31.095 29.460 0.069 0.000 1.379 34 W HN 0.386 nan 8.180 nan 0.000 0.466 35 L N 6.247 127.642 121.223 0.287 0.000 2.280 35 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 35 L C -2.104 174.906 176.870 0.234 0.000 1.023 35 L CA -2.008 52.984 54.840 0.254 0.000 0.819 35 L CB 1.273 43.420 42.059 0.146 0.000 1.212 35 L HN 0.065 nan 8.230 nan 0.000 0.420 36 P HA 0.147 nan 4.420 nan 0.000 0.276 36 P C 0.437 177.806 177.300 0.115 0.000 1.264 36 P CA -0.081 63.136 63.100 0.196 0.000 0.769 36 P CB 1.117 32.995 31.700 0.296 0.000 0.840 37 L N 1.820 123.085 121.223 0.069 0.000 2.316 37 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 37 L C 0.775 177.647 176.870 0.004 0.000 1.070 37 L CA 1.029 55.885 54.840 0.026 0.000 0.820 37 L CB -0.060 42.020 42.059 0.035 0.000 0.992 37 L HN 0.289 nan 8.230 nan 0.000 0.466 38 T N 0.634 115.203 114.554 0.025 0.000 2.912 38 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 38 T C -0.595 174.132 174.700 0.046 0.000 1.052 38 T CA -0.271 61.844 62.100 0.024 0.000 0.996 38 T CB 2.702 71.588 68.868 0.029 0.000 1.070 38 T HN -0.125 nan 8.240 nan 0.000 0.465 39 I N 2.178 122.778 120.570 0.050 0.000 2.447 39 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 39 I C -0.128 176.027 176.117 0.063 0.000 1.023 39 I CA -0.679 60.670 61.300 0.082 0.000 1.083 39 I CB 1.944 40.008 38.000 0.106 0.000 1.245 39 I HN 0.567 nan 8.210 nan 0.000 0.434 40 E N 7.281 127.520 120.200 0.065 0.000 2.187 40 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 40 E C -1.441 175.183 176.600 0.041 0.000 0.896 40 E CA -0.765 55.663 56.400 0.046 0.000 0.766 40 E CB 1.914 31.639 29.700 0.041 0.000 1.142 40 E HN 0.498 nan 8.360 nan 0.000 0.408 41 I N 4.539 125.126 120.570 0.030 0.000 2.328 41 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 41 I C 0.170 176.292 176.117 0.008 0.000 1.012 41 I CA -0.339 60.972 61.300 0.018 0.000 1.195 41 I CB 1.177 39.189 38.000 0.020 0.000 1.350 41 I HN 0.227 nan 8.210 nan 0.000 0.464 42 K N 5.728 126.127 120.400 -0.002 0.000 2.211 42 K HA 0.180 4.500 4.320 -0.000 0.000 0.275 42 K C -0.471 176.121 176.600 -0.013 0.000 1.024 42 K CA -0.364 55.920 56.287 -0.006 0.000 0.887 42 K CB 0.743 33.238 32.500 -0.009 0.000 1.084 42 K HN 0.551 nan 8.250 nan 0.000 0.463 43 D N 3.798 124.193 120.400 -0.008 0.000 2.751 43 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 43 D C 0.073 176.365 176.300 -0.012 0.000 1.149 43 D CA 1.128 55.121 54.000 -0.010 0.000 0.682 43 D CB -0.633 40.158 40.800 -0.015 0.000 1.068 43 D HN 0.929 nan 8.370 nan 0.000 0.429 44 R N -2.298 118.197 120.500 -0.008 0.000 3.804 44 R HA -0.285 4.055 4.340 -0.000 0.000 0.286 44 R C 0.924 177.215 176.300 -0.014 0.000 1.192 44 R CA 2.127 58.223 56.100 -0.007 0.000 0.801 44 R CB -2.708 27.590 30.300 -0.004 0.000 1.180 44 R HN 0.566 nan 8.270 nan 0.000 0.509 45 L N -4.585 116.623 121.223 -0.025 0.000 2.658 45 L HA 0.320 4.660 4.340 -0.000 0.000 0.201 45 L C 0.944 177.775 176.870 -0.066 0.000 1.050 45 L CA -0.112 54.704 54.840 -0.040 0.000 0.893 45 L CB -0.146 41.888 42.059 -0.042 0.000 1.503 45 L HN 0.082 nan 8.230 nan 0.000 0.485 46 Q N 1.555 121.314 119.800 -0.069 0.000 2.296 46 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 46 Q C -1.317 174.630 176.000 -0.088 0.000 0.981 46 Q CA -0.456 55.285 55.803 -0.104 0.000 0.905 46 Q CB 0.889 29.575 28.738 -0.086 0.000 1.186 46 Q HN 0.258 nan 8.270 nan 0.000 0.399 47 L N 4.461 125.596 121.223 -0.147 0.000 2.325 47 L HA 0.481 4.821 4.340 -0.000 0.000 0.279 47 L C -0.306 176.567 176.870 0.004 0.000 1.054 47 L CA 0.128 54.938 54.840 -0.050 0.000 0.804 47 L CB 1.517 43.569 42.059 -0.012 0.000 1.200 47 L HN 0.662 nan 8.230 nan 0.000 0.436 48 R N 2.252 122.809 120.500 0.095 0.000 2.473 48 R HA 0.607 4.947 4.340 -0.000 0.000 0.303 48 R C -1.376 175.004 176.300 0.134 0.000 1.002 48 R CA -0.628 55.537 56.100 0.109 0.000 0.884 48 R CB 2.461 32.788 30.300 0.046 0.000 1.173 48 R HN 0.365 nan 8.270 nan 0.000 0.464 49 V N 5.292 125.301 119.914 0.159 0.000 2.495 49 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 49 V C -1.056 175.001 176.094 -0.061 0.000 1.031 49 V CA -0.983 61.364 62.300 0.079 0.000 0.871 49 V CB 1.755 33.655 31.823 0.128 0.000 0.988 49 V HN 0.617 nan 8.190 nan 0.000 0.432 50 L N 7.638 128.841 121.223 -0.034 0.000 2.272 50 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 50 L C -0.942 175.915 176.870 -0.022 0.000 1.032 50 L CA 0.219 55.023 54.840 -0.059 0.000 0.810 50 L CB 1.070 43.132 42.059 0.005 0.000 1.205 50 L HN 0.661 nan 8.230 nan 0.000 0.422 51 L N 5.592 126.786 121.223 -0.049 0.000 2.329 51 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 51 L C -0.244 176.782 176.870 0.260 0.000 1.014 51 L CA -0.546 54.347 54.840 0.088 0.000 0.814 51 L CB 1.691 43.733 42.059 -0.029 0.000 1.257 51 L HN 0.619 nan 8.230 nan 0.000 0.424 52 R N 2.513 123.166 120.500 0.256 0.000 2.621 52 R HA 0.471 4.811 4.340 -0.000 0.000 0.292 52 R C -0.777 175.506 176.300 -0.028 0.000 0.969 52 R CA -0.803 55.391 56.100 0.156 0.000 0.887 52 R CB 1.468 31.815 30.300 0.078 0.000 1.180 52 R HN 0.547 nan 8.270 nan 0.000 0.450 53 R N 2.849 123.137 120.500 -0.353 0.000 2.442 53 R HA 0.133 4.473 4.340 -0.000 0.000 0.291 53 R C -0.742 175.354 176.300 -0.340 0.000 1.069 53 R CA 0.463 56.156 56.100 -0.679 0.000 1.022 53 R CB 0.875 30.630 30.300 -0.909 0.000 0.976 53 R HN 0.699 nan 8.270 nan 0.000 0.443 54 E N 1.427 121.453 120.200 -0.291 0.000 2.335 54 E HA 0.117 4.467 4.350 -0.000 0.000 0.280 54 E C -1.521 174.982 176.600 -0.161 0.000 0.918 54 E CA -0.709 55.587 56.400 -0.173 0.000 0.765 54 E CB 2.107 31.752 29.700 -0.092 0.000 1.218 54 E HN 0.391 nan 8.360 nan 0.000 0.425 55 D N 2.777 123.097 120.400 -0.134 0.000 2.393 55 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 55 D C -0.002 176.249 176.300 -0.081 0.000 1.192 55 D CA 0.134 54.066 54.000 -0.113 0.000 0.882 55 D CB 0.918 41.658 40.800 -0.099 0.000 1.038 55 D HN 0.172 nan 8.370 nan 0.000 0.499 56 V N -0.365 119.501 119.914 -0.081 0.000 2.994 56 V HA 0.552 4.672 4.120 -0.000 0.000 0.318 56 V C 0.219 176.276 176.094 -0.062 0.000 1.085 56 V CA -0.983 61.283 62.300 -0.056 0.000 0.998 56 V CB 1.927 33.727 31.823 -0.039 0.000 1.063 56 V HN 0.072 nan 8.190 nan 0.000 0.447 57 V N 3.562 123.455 119.914 -0.036 0.000 2.408 57 V HA 0.430 4.550 4.120 -0.000 0.000 0.267 57 V C -0.035 176.047 176.094 -0.019 0.000 1.047 57 V CA 0.040 62.322 62.300 -0.028 0.000 0.937 57 V CB 0.500 32.318 31.823 -0.009 0.000 0.999 57 V HN 0.687 nan 8.190 nan 0.000 0.472 58 L N 4.250 125.449 121.223 -0.039 0.000 2.354 58 L HA 0.765 5.105 4.340 -0.000 0.000 0.269 58 L C 0.942 177.869 176.870 0.096 0.000 1.005 58 L CA -0.262 54.581 54.840 0.004 0.000 0.819 58 L CB 2.029 43.966 42.059 -0.204 0.000 1.311 58 L HN 0.676 nan 8.230 nan 0.000 0.423 59 G N 1.084 110.005 108.800 0.202 0.000 2.968 59 G HA2 0.257 4.217 3.960 -0.000 0.000 0.206 59 G HA3 0.257 4.217 3.960 -0.000 0.000 0.206 59 G C -0.338 174.730 174.900 0.280 0.000 2.051 59 G CA -0.272 44.937 45.100 0.182 0.000 0.773 59 G HN 0.455 nan 8.290 nan 0.000 0.741 60 R N 1.522 122.116 120.500 0.157 0.000 2.368 60 R HA 0.415 4.755 4.340 -0.000 0.000 0.302 60 R C -2.272 173.922 176.300 -0.177 0.000 1.002 60 R CA -1.481 54.633 56.100 0.023 0.000 0.929 60 R CB 1.388 31.666 30.300 -0.038 0.000 1.073 60 R HN 0.216 nan 8.270 nan 0.000 0.464 61 P HA 0.050 nan 4.420 nan 0.000 0.272 61 P C -0.635 176.337 177.300 -0.547 0.000 1.223 61 P CA 0.067 62.468 63.100 -1.166 0.000 0.784 61 P CB 0.779 31.480 31.700 -1.664 0.000 0.923 62 M N 0.703 120.040 119.600 -0.439 0.000 2.471 62 M HA 0.274 4.754 4.480 -0.000 0.000 0.309 62 M C 0.861 177.021 176.300 -0.234 0.000 1.186 62 M CA -0.345 54.802 55.300 -0.254 0.000 1.008 62 M CB 1.368 33.858 32.600 -0.184 0.000 1.551 62 M HN 0.383 nan 8.290 nan 0.000 0.477 63 T N -1.994 112.460 114.554 -0.167 0.000 2.918 63 T HA 0.342 4.692 4.350 -0.000 0.000 0.283 63 T C -2.245 172.384 174.700 -0.118 0.000 1.001 63 T CA -1.773 60.246 62.100 -0.135 0.000 1.041 63 T CB 0.731 69.536 68.868 -0.105 0.000 1.028 63 T HN 0.360 nan 8.240 nan 0.000 0.511 64 P HA -0.067 nan 4.420 nan 0.000 0.218 64 P C 1.440 178.691 177.300 -0.082 0.000 1.146 64 P CA 0.994 64.041 63.100 -0.089 0.000 0.813 64 P CB -0.163 31.496 31.700 -0.070 0.000 0.778 65 T N -0.695 113.814 114.554 -0.074 0.000 2.770 65 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 65 T C 1.813 176.471 174.700 -0.070 0.000 1.039 65 T CA 1.229 63.291 62.100 -0.064 0.000 1.142 65 T CB -0.619 68.216 68.868 -0.054 0.000 0.868 65 T HN 0.273 nan 8.240 nan 0.000 0.435 66 Q N 0.398 120.151 119.800 -0.079 0.000 2.170 66 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 66 Q C 2.248 178.191 176.000 -0.096 0.000 0.976 66 Q CA 1.120 56.875 55.803 -0.081 0.000 0.858 66 Q CB -0.395 28.291 28.738 -0.087 0.000 0.907 66 Q HN 0.497 nan 8.270 nan 0.000 0.433 67 I N 0.113 120.612 120.570 -0.117 0.000 2.226 67 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 67 I C 1.304 177.342 176.117 -0.131 0.000 1.100 67 I CA 1.010 62.221 61.300 -0.149 0.000 1.374 67 I CB -0.667 37.233 38.000 -0.166 0.000 1.057 67 I HN 0.378 nan 8.210 nan 0.000 0.413 68 G N 0.309 109.051 108.800 -0.097 0.000 2.760 68 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.246 68 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.246 68 G C -2.509 172.352 174.900 -0.064 0.000 1.359 68 G CA -1.015 44.042 45.100 -0.072 0.000 0.861 68 G HN 0.146 nan 8.290 nan 0.000 0.541 69 P HA 0.491 nan 4.420 nan 0.000 0.265 69 P C -0.060 177.233 177.300 -0.012 0.000 1.193 69 P CA 0.608 63.696 63.100 -0.020 0.000 0.765 69 P CB 1.401 33.099 31.700 -0.004 0.000 0.823 70 S N 1.296 116.997 115.700 0.002 0.000 2.615 70 S HA 0.390 4.860 4.470 -0.000 0.000 0.269 70 S C -0.054 174.581 174.600 0.058 0.000 1.161 70 S CA -0.496 57.724 58.200 0.034 0.000 0.817 70 S CB 0.569 63.769 63.200 0.000 0.000 1.131 70 S HN 0.135 nan 8.310 nan 0.000 0.467 71 L N 1.499 122.785 121.223 0.106 0.000 2.477 71 L HA 0.507 4.847 4.340 -0.000 0.000 0.220 71 L C -0.360 176.600 176.870 0.151 0.000 1.106 71 L CA 0.868 55.786 54.840 0.130 0.000 0.851 71 L CB -0.232 41.922 42.059 0.158 0.000 0.994 71 L HN 0.462 nan 8.230 nan 0.000 0.462 72 L N 0.924 122.210 121.223 0.106 0.000 2.325 72 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 72 L C -1.908 174.863 176.870 -0.166 0.000 1.054 72 L CA -2.224 52.612 54.840 -0.007 0.000 0.804 72 L CB 0.367 42.498 42.059 0.122 0.000 1.200 72 L HN -0.046 nan 8.230 nan 0.000 0.436 73 P HA 0.149 nan 4.420 nan 0.000 0.274 73 P C 0.909 178.010 177.300 -0.330 0.000 1.237 73 P CA -0.466 62.338 63.100 -0.493 0.000 0.793 73 P CB 1.258 32.450 31.700 -0.848 0.000 0.977 74 I N 0.036 120.475 120.570 -0.218 0.000 2.614 74 I HA -0.007 4.163 4.170 -0.000 0.000 0.258 74 I C 1.286 177.356 176.117 -0.078 0.000 1.189 74 I CA 1.425 62.651 61.300 -0.122 0.000 1.462 74 I CB -0.536 37.405 38.000 -0.098 0.000 1.092 74 I HN 0.515 nan 8.210 nan 0.000 0.442 75 M N -1.214 118.255 119.600 -0.218 0.000 2.490 75 M HA 0.261 4.741 4.480 -0.000 0.000 0.286 75 M C -2.467 173.616 176.300 -0.360 0.000 1.185 75 M CA -0.561 54.615 55.300 -0.207 0.000 0.912 75 M CB 2.050 34.528 32.600 -0.204 0.000 1.744 75 M HN -0.162 nan 8.290 nan 0.000 0.494 76 W N 2.797 123.933 121.300 -0.273 0.000 2.702 76 W HA 0.603 5.263 4.660 0.001 0.000 0.331 76 W C -1.131 175.290 176.519 -0.163 0.000 1.049 76 W CA -0.209 56.957 57.345 -0.299 0.000 1.230 76 W CB 2.186 31.324 29.460 -0.537 0.000 1.408 76 W HN 0.775 nan 8.180 nan 0.000 0.492 77 Q N 2.630 122.578 119.800 0.247 0.000 2.304 77 Q HA 0.450 4.790 4.340 -0.000 0.000 0.270 77 Q C -1.720 174.429 176.000 0.248 0.000 1.035 77 Q CA -0.716 55.197 55.803 0.183 0.000 0.781 77 Q CB 2.149 30.952 28.738 0.108 0.000 1.261 77 Q HN 0.433 nan 8.270 nan 0.000 0.444 78 L N 4.844 126.106 121.223 0.066 0.000 2.418 78 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 78 L C -1.368 175.513 176.870 0.019 0.000 1.135 78 L CA 0.259 54.937 54.840 -0.271 0.000 0.870 78 L CB -0.003 41.842 42.059 -0.356 0.000 1.154 78 L HN 0.685 nan 8.230 nan 0.000 0.462 79 Y N 6.433 126.647 120.300 -0.143 0.000 2.392 79 Y HA 0.377 4.927 4.550 -0.000 0.000 0.323 79 Y C -1.332 174.547 175.900 -0.035 0.000 1.291 79 Y CA -1.926 56.166 58.100 -0.013 0.000 1.345 79 Y CB 0.378 38.919 38.460 0.135 0.000 1.320 79 Y HN 0.571 nan 8.280 nan 0.000 0.518 80 P HA -0.149 nan 4.420 nan 0.000 0.219 80 P C 0.376 177.696 177.300 0.034 0.000 1.146 80 P CA 1.776 64.875 63.100 -0.003 0.000 0.808 80 P CB 0.149 31.829 31.700 -0.032 0.000 0.779 81 D N -2.045 118.404 120.400 0.081 0.000 2.328 81 D HA 0.106 4.746 4.640 -0.000 0.000 0.226 81 D C 1.427 177.747 176.300 0.034 0.000 1.066 81 D CA 0.491 54.521 54.000 0.050 0.000 0.861 81 D CB -0.899 39.927 40.800 0.044 0.000 0.912 81 D HN 0.231 nan 8.370 nan 0.000 0.521 82 G N 0.071 108.882 108.800 0.018 0.000 2.176 82 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 82 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 82 G C 0.366 175.208 174.900 -0.096 0.000 0.979 82 G CA -0.005 45.075 45.100 -0.034 0.000 0.641 82 G HN 0.483 nan 8.290 nan 0.000 0.530 83 R N -0.957 119.537 120.500 -0.011 0.000 2.596 83 R HA 0.654 4.994 4.340 -0.000 0.000 0.267 83 R C -0.682 175.614 176.300 -0.007 0.000 1.026 83 R CA -0.708 55.421 56.100 0.049 0.000 1.087 83 R CB 0.722 31.134 30.300 0.186 0.000 1.132 83 R HN 0.178 nan 8.270 nan 0.000 0.531 84 Y N 0.387 120.756 120.300 0.116 0.000 2.342 84 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 84 Y C 0.433 176.338 175.900 0.009 0.000 1.067 84 Y CA -0.456 57.674 58.100 0.049 0.000 1.128 84 Y CB 1.305 39.677 38.460 -0.147 0.000 1.200 84 Y HN 0.229 nan 8.280 nan 0.000 0.464 85 R N 2.143 122.614 120.500 -0.048 0.000 2.294 85 R HA 0.432 4.772 4.340 -0.000 0.000 0.319 85 R C -0.330 175.875 176.300 -0.159 0.000 0.984 85 R CA -0.316 55.463 56.100 -0.535 0.000 0.861 85 R CB 1.147 30.902 30.300 -0.908 0.000 1.104 85 R HN 0.747 nan 8.270 nan 0.000 0.451 86 S N 1.527 117.135 115.700 -0.152 0.000 2.610 86 S HA 0.047 4.517 4.470 -0.000 0.000 0.273 86 S C 1.166 175.634 174.600 -0.220 0.000 1.274 86 S CA -0.301 57.759 58.200 -0.233 0.000 1.023 86 S CB 1.323 64.484 63.200 -0.065 0.000 0.962 86 S HN 0.725 nan 8.310 nan 0.000 0.523 87 S N 1.498 117.047 115.700 -0.251 0.000 2.547 87 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 87 S C 1.000 175.530 174.600 -0.116 0.000 0.980 87 S CA 0.891 58.993 58.200 -0.163 0.000 0.941 87 S CB -0.442 62.664 63.200 -0.157 0.000 0.763 87 S HN 0.882 nan 8.310 nan 0.000 0.532 88 D N 0.296 120.631 120.400 -0.108 0.000 2.328 88 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 88 D C 0.575 176.850 176.300 -0.042 0.000 1.072 88 D CA 0.483 54.450 54.000 -0.056 0.000 0.850 88 D CB -0.184 40.601 40.800 -0.025 0.000 0.922 88 D HN 0.228 nan 8.370 nan 0.000 0.516 89 S N -1.619 114.034 115.700 -0.079 0.000 2.857 89 S HA -0.167 4.303 4.470 -0.000 0.000 0.268 89 S C 0.209 174.750 174.600 -0.099 0.000 1.297 89 S CA 0.651 58.795 58.200 -0.092 0.000 1.280 89 S CB -1.646 61.538 63.200 -0.027 0.000 1.562 89 S HN 0.488 nan 8.310 nan 0.000 0.661 90 S N -0.015 115.651 115.700 -0.056 0.000 2.652 90 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 90 S C -0.411 174.150 174.600 -0.065 0.000 1.243 90 S CA -0.155 58.051 58.200 0.010 0.000 0.999 90 S CB 0.498 63.729 63.200 0.053 0.000 0.973 90 S HN 0.317 nan 8.310 nan 0.000 0.544 91 F N 0.840 120.832 119.950 0.070 0.000 2.469 91 F HA 0.521 5.048 4.527 -0.001 0.000 0.332 91 F C -0.786 175.105 175.800 0.152 0.000 1.103 91 F CA -0.506 57.572 58.000 0.130 0.000 0.979 91 F CB 1.293 40.285 39.000 -0.013 0.000 1.137 91 F HN 0.492 nan 8.300 nan 0.000 0.463 92 W N 3.127 124.542 121.300 0.193 0.000 2.702 92 W HA 0.586 5.245 4.660 -0.001 0.000 0.331 92 W C -0.391 176.181 176.519 0.089 0.000 1.049 92 W CA -1.133 56.285 57.345 0.123 0.000 1.230 92 W CB 1.298 30.816 29.460 0.097 0.000 1.408 92 W HN 0.292 nan 8.180 nan 0.000 0.492 93 R N 3.378 124.015 120.500 0.228 0.000 2.349 93 R HA 0.511 4.851 4.340 -0.000 0.000 0.299 93 R C -0.805 175.536 176.300 0.068 0.000 1.027 93 R CA -0.645 55.528 56.100 0.122 0.000 0.958 93 R CB 0.817 31.151 30.300 0.057 0.000 1.047 93 R HN 0.774 nan 8.270 nan 0.000 0.468 94 L N 6.484 127.720 121.223 0.021 0.000 2.363 94 L HA 0.096 4.436 4.340 -0.000 0.000 0.286 94 L C 0.773 177.602 176.870 -0.069 0.000 1.106 94 L CA -0.357 54.434 54.840 -0.082 0.000 0.859 94 L CB 1.244 43.219 42.059 -0.141 0.000 1.223 94 L HN 0.755 nan 8.230 nan 0.000 0.446 95 V N 5.763 125.620 119.914 -0.095 0.000 2.427 95 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 95 V C 0.115 176.270 176.094 0.101 0.000 1.051 95 V CA 1.221 63.513 62.300 -0.013 0.000 1.048 95 V CB -0.917 30.890 31.823 -0.027 0.000 0.666 95 V HN 0.838 nan 8.190 nan 0.000 0.456 96 Y N -2.607 117.687 120.300 -0.010 0.000 2.662 96 Y HA 0.666 5.216 4.550 0.000 0.000 0.334 96 Y C -0.977 174.973 175.900 0.084 0.000 1.185 96 Y CA -1.949 56.174 58.100 0.039 0.000 1.074 96 Y CB 0.861 39.351 38.460 0.050 0.000 1.330 96 Y HN 0.084 nan 8.280 nan 0.000 0.458 97 H N 4.258 123.517 119.070 0.316 0.000 3.172 97 H HA 0.727 5.283 4.556 0.000 0.000 0.322 97 H C -1.372 174.142 175.328 0.311 0.000 1.003 97 H CA -0.829 55.378 56.048 0.265 0.000 1.466 97 H CB 1.006 30.914 29.762 0.243 0.000 1.673 97 H HN 0.893 nan 8.280 nan 0.000 0.512 98 I N 0.764 121.619 120.570 0.475 0.000 3.239 98 I HA 0.574 4.744 4.170 -0.000 0.000 0.314 98 I C -1.700 174.532 176.117 0.192 0.000 1.126 98 I CA -1.223 60.208 61.300 0.218 0.000 0.973 98 I CB 2.733 40.805 38.000 0.120 0.000 1.252 98 I HN 0.353 nan 8.210 nan 0.000 0.463 99 K N 2.756 123.209 120.400 0.089 0.000 2.471 99 K HA 0.644 4.964 4.320 -0.000 0.000 0.252 99 K C -1.820 174.802 176.600 0.037 0.000 0.938 99 K CA -0.596 55.731 56.287 0.067 0.000 0.796 99 K CB 2.085 34.605 32.500 0.032 0.000 1.161 99 K HN 0.671 nan 8.250 nan 0.000 0.425 100 I N 4.729 125.321 120.570 0.035 0.000 2.439 100 I HA 0.128 4.298 4.170 -0.000 0.000 0.283 100 I C -0.495 175.627 176.117 0.008 0.000 1.023 100 I CA -0.626 60.684 61.300 0.016 0.000 1.100 100 I CB 1.706 39.716 38.000 0.018 0.000 1.238 100 I HN 0.870 nan 8.210 nan 0.000 0.445 101 D N 4.907 125.307 120.400 0.000 0.000 2.697 101 D HA -0.240 4.400 4.640 -0.000 0.000 0.235 101 D C 1.021 177.315 176.300 -0.009 0.000 1.167 101 D CA 0.884 54.881 54.000 -0.005 0.000 0.656 101 D CB -1.168 39.629 40.800 -0.005 0.000 1.025 101 D HN 1.117 nan 8.370 nan 0.000 0.419 102 G N -1.598 107.196 108.800 -0.010 0.000 2.417 102 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.233 102 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.233 102 G C 0.466 175.353 174.900 -0.023 0.000 1.103 102 G CA 0.077 45.164 45.100 -0.021 0.000 0.647 102 G HN 0.704 nan 8.290 nan 0.000 0.512 103 V N 2.330 122.239 119.914 -0.009 0.000 2.458 103 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 103 V C 0.666 176.783 176.094 0.038 0.000 1.009 103 V CA 0.908 63.208 62.300 -0.000 0.000 1.091 103 V CB 1.204 33.036 31.823 0.015 0.000 0.960 103 V HN 0.492 nan 8.190 nan 0.000 0.476 104 E N 4.563 124.780 120.200 0.028 0.000 2.109 104 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 104 E C -1.092 175.645 176.600 0.229 0.000 0.954 104 E CA -0.659 55.822 56.400 0.135 0.000 0.779 104 E CB 0.795 30.551 29.700 0.092 0.000 1.093 104 E HN 0.657 nan 8.360 nan 0.000 0.401 105 D N 3.926 124.533 120.400 0.344 0.000 2.342 105 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 105 D C -0.849 175.666 176.300 0.359 0.000 1.019 105 D CA -0.426 53.785 54.000 0.352 0.000 0.864 105 D CB 1.711 42.701 40.800 0.317 0.000 1.315 105 D HN 0.430 nan 8.370 nan 0.000 0.468 106 M N 1.947 121.606 119.600 0.099 0.000 2.326 106 M HA 0.433 4.913 4.480 -0.000 0.000 0.292 106 M C -1.981 174.042 176.300 -0.462 0.000 1.081 106 M CA -0.965 54.177 55.300 -0.263 0.000 0.919 106 M CB 2.158 34.389 32.600 -0.614 0.000 1.634 106 M HN 0.216 nan 8.290 nan 0.000 0.451 107 L N 5.413 126.208 121.223 -0.714 0.000 2.325 107 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 107 L C -1.999 174.601 176.870 -0.451 0.000 1.004 107 L CA -0.431 54.022 54.840 -0.645 0.000 0.823 107 L CB 1.412 42.890 42.059 -0.968 0.000 1.236 107 L HN 0.607 nan 8.230 nan 0.000 0.415 108 L N 4.689 125.704 121.223 -0.346 0.000 2.317 108 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 108 L C -0.250 176.696 176.870 0.128 0.000 1.024 108 L CA -0.196 54.524 54.840 -0.200 0.000 0.810 108 L CB 1.658 43.397 42.059 -0.533 0.000 1.240 108 L HN 0.739 nan 8.230 nan 0.000 0.427 109 E N 3.415 123.724 120.200 0.181 0.000 2.224 109 E HA 0.424 4.774 4.350 -0.000 0.000 0.265 109 E C -1.294 175.277 176.600 -0.049 0.000 0.878 109 E CA -0.933 55.524 56.400 0.095 0.000 0.759 109 E CB 2.000 31.704 29.700 0.008 0.000 1.164 109 E HN 0.419 nan 8.360 nan 0.000 0.414 110 L N 4.908 125.829 121.223 -0.504 0.000 2.453 110 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 110 L C -1.341 175.277 176.870 -0.420 0.000 1.182 110 L CA 0.364 54.634 54.840 -0.949 0.000 0.858 110 L CB 0.394 41.690 42.059 -1.272 0.000 1.120 110 L HN 0.635 nan 8.230 nan 0.000 0.474 111 L N 6.633 127.671 121.223 -0.308 0.000 2.334 111 L HA 0.555 4.895 4.340 -0.000 0.000 0.273 111 L C -1.919 174.884 176.870 -0.111 0.000 1.013 111 L CA -1.552 53.207 54.840 -0.135 0.000 0.816 111 L CB 1.644 43.682 42.059 -0.035 0.000 1.278 111 L HN 0.548 nan 8.230 nan 0.000 0.431 112 P HA 0.165 nan 4.420 nan 0.000 0.206 112 P C -1.326 175.954 177.300 -0.033 0.000 1.854 112 P CA -0.224 62.842 63.100 -0.058 0.000 0.969 112 P CB 0.117 31.781 31.700 -0.060 0.000 1.843 113 D N -0.449 119.942 120.400 -0.015 0.000 2.995 113 D HA 0.331 4.971 4.640 -0.000 0.000 0.208 113 D C -0.478 175.827 176.300 0.008 0.000 1.222 113 D CA 0.225 54.208 54.000 -0.028 0.000 1.201 113 D CB -0.240 40.510 40.800 -0.083 0.000 1.099 113 D HN 0.022 nan 8.370 nan 0.000 0.449 114 D N 0.000 120.396 120.400 -0.007 0.000 6.856 114 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 114 D CA 0.000 54.036 54.000 0.060 0.000 0.868 114 D CB 0.000 40.803 40.800 0.006 0.000 0.688 114 D HN 0.000 nan 8.370 nan 0.000 0.683