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 1pp8_1_U DATA FIRST_RESID 2 DATA SEQUENCE DSNDLEASFT SRLPPEIVAA LKRKSSRDPN SRFPRKLHML LTYLASNPQL DATA SEQUENCE EEEIGLSWIS DTEFKMKKKN VALVMGIKLN TLNVNLRDLA FEQLQHDKGG DATA SEQUENCE WTQWKRSGFT R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.034 0.000 2.045 2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 2 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 3 S N 0.677 116.363 115.700 -0.023 0.000 2.428 3 S HA -0.097 4.373 4.470 0.000 0.000 0.230 3 S C 1.488 176.081 174.600 -0.012 0.000 1.014 3 S CA 1.657 59.848 58.200 -0.016 0.000 0.957 3 S CB -0.091 63.103 63.200 -0.010 0.000 0.784 3 S HN 0.528 nan 8.310 nan 0.000 0.499 4 N N 1.197 119.888 118.700 -0.015 0.000 2.454 4 N HA -0.035 4.705 4.740 0.000 0.000 0.177 4 N C 1.209 176.702 175.510 -0.029 0.000 1.049 4 N CA 0.790 53.834 53.050 -0.009 0.000 0.887 4 N CB -0.660 37.824 38.487 -0.004 0.000 1.095 4 N HN 0.266 nan 8.380 nan 0.000 0.446 5 D N 1.158 121.531 120.400 -0.044 0.000 2.149 5 D HA -0.230 4.410 4.640 0.000 0.000 0.194 5 D C 1.659 177.889 176.300 -0.117 0.000 1.001 5 D CA 0.990 54.951 54.000 -0.065 0.000 0.849 5 D CB -0.193 40.568 40.800 -0.065 0.000 0.939 5 D HN 0.258 nan 8.370 nan 0.000 0.449 6 L N 1.368 122.504 121.223 -0.145 0.000 2.189 6 L HA -0.167 4.173 4.340 0.000 0.000 0.214 6 L C 2.375 179.045 176.870 -0.334 0.000 1.097 6 L CA 1.923 56.584 54.840 -0.298 0.000 0.764 6 L CB -0.797 41.139 42.059 -0.206 0.000 0.900 6 L HN 0.179 nan 8.230 nan 0.000 0.436 7 E N -0.875 119.282 120.200 -0.072 0.000 2.047 7 E HA -0.200 4.151 4.350 0.000 0.000 0.191 7 E C 2.130 178.748 176.600 0.030 0.000 0.987 7 E CA 1.063 57.506 56.400 0.072 0.000 0.799 7 E CB -0.171 29.570 29.700 0.069 0.000 0.752 7 E HN 0.538 nan 8.360 nan 0.000 0.449 8 A N 0.894 123.697 122.820 -0.028 0.000 1.842 8 A HA -0.272 4.048 4.320 0.000 0.000 0.217 8 A C 2.447 180.002 177.584 -0.049 0.000 1.206 8 A CA 2.319 54.342 52.037 -0.024 0.000 0.630 8 A CB -1.405 17.572 19.000 -0.038 0.000 0.839 8 A HN 0.390 nan 8.150 nan 0.000 0.447 9 S N -1.664 113.949 115.700 -0.145 0.000 2.441 9 S HA -0.155 4.315 4.470 0.000 0.000 0.242 9 S C 1.562 176.092 174.600 -0.116 0.000 1.018 9 S CA 1.723 59.819 58.200 -0.173 0.000 0.988 9 S CB -0.597 62.429 63.200 -0.290 0.000 0.778 9 S HN 0.383 nan 8.310 nan 0.000 0.498 10 F N 1.982 121.924 119.950 -0.013 0.000 2.085 10 F HA 0.067 4.594 4.527 0.000 0.000 0.284 10 F C 3.001 178.796 175.800 -0.009 0.000 1.127 10 F CA 1.462 59.450 58.000 -0.020 0.000 1.164 10 F CB -1.734 37.248 39.000 -0.030 0.000 1.035 10 F HN 0.299 nan 8.300 nan 0.000 0.481 11 T N -1.719 112.963 114.554 0.214 0.000 2.624 11 T HA -0.349 4.001 4.350 0.000 0.000 0.266 11 T C 2.241 176.999 174.700 0.096 0.000 1.050 11 T CA 2.259 64.431 62.100 0.120 0.000 1.163 11 T CB -1.390 67.529 68.868 0.085 0.000 0.861 11 T HN 0.267 nan 8.240 nan 0.000 0.443 12 S N 1.791 117.534 115.700 0.073 0.000 2.377 12 S HA -0.260 4.210 4.470 0.000 0.000 0.224 12 S C 2.223 176.863 174.600 0.067 0.000 1.042 12 S CA 1.923 60.155 58.200 0.053 0.000 1.086 12 S CB -0.694 62.522 63.200 0.027 0.000 0.995 12 S HN 0.631 nan 8.310 nan 0.000 0.428 13 R N 0.959 121.504 120.500 0.074 0.000 2.421 13 R HA 0.101 4.441 4.340 0.000 0.000 0.208 13 R C 0.500 176.867 176.300 0.111 0.000 1.103 13 R CA 0.668 56.819 56.100 0.085 0.000 1.065 13 R CB -0.560 29.792 30.300 0.086 0.000 0.839 13 R HN 0.624 nan 8.270 nan 0.000 0.480 14 L N -2.634 118.660 121.223 0.119 0.000 2.388 14 L HA 0.660 5.000 4.340 0.000 0.000 0.264 14 L C -2.580 174.388 176.870 0.162 0.000 0.998 14 L CA -2.669 52.264 54.840 0.156 0.000 0.817 14 L CB 2.041 44.164 42.059 0.106 0.000 1.338 14 L HN -0.203 nan 8.230 nan 0.000 0.414 15 P HA -0.053 nan 4.420 nan 0.000 0.247 15 P C -2.140 175.213 177.300 0.088 0.000 1.115 15 P CA -0.186 62.992 63.100 0.129 0.000 0.799 15 P CB -0.019 31.756 31.700 0.125 0.000 0.721 16 P HA -0.244 nan 4.420 nan 0.000 0.218 16 P C 1.377 178.697 177.300 0.034 0.000 1.146 16 P CA 1.345 64.470 63.100 0.042 0.000 0.820 16 P CB -0.075 31.643 31.700 0.031 0.000 0.778 17 E N -0.445 119.771 120.200 0.027 0.000 2.016 17 E HA -0.130 4.220 4.350 0.000 0.000 0.190 17 E C 2.088 178.706 176.600 0.030 0.000 0.985 17 E CA 0.941 57.352 56.400 0.019 0.000 0.802 17 E CB -1.247 28.454 29.700 0.003 0.000 0.762 17 E HN 0.183 nan 8.360 nan 0.000 0.448 18 I N 1.621 122.219 120.570 0.047 0.000 2.091 18 I HA -0.315 3.855 4.170 0.000 0.000 0.239 18 I C 2.668 178.819 176.117 0.056 0.000 1.061 18 I CA 1.293 62.632 61.300 0.066 0.000 1.317 18 I CB -0.295 37.782 38.000 0.128 0.000 1.031 18 I HN 0.005 nan 8.210 nan 0.000 0.401 19 V N 1.062 121.013 119.914 0.061 0.000 2.277 19 V HA -0.433 3.687 4.120 0.000 0.000 0.255 19 V C 2.600 178.717 176.094 0.038 0.000 1.074 19 V CA 2.415 64.745 62.300 0.050 0.000 1.058 19 V CB -1.168 30.685 31.823 0.050 0.000 0.656 19 V HN 0.603 nan 8.190 nan 0.000 0.449 20 A N -0.710 122.130 122.820 0.034 0.000 1.898 20 A HA -0.011 4.309 4.320 0.000 0.000 0.216 20 A C 2.436 180.036 177.584 0.026 0.000 1.181 20 A CA 2.011 54.064 52.037 0.027 0.000 0.620 20 A CB -0.890 18.123 19.000 0.022 0.000 0.819 20 A HN 0.653 nan 8.150 nan 0.000 0.442 21 A N 0.388 123.224 122.820 0.026 0.000 1.873 21 A HA -0.271 4.049 4.320 0.000 0.000 0.219 21 A C 2.162 179.761 177.584 0.025 0.000 1.269 21 A CA 2.046 54.097 52.037 0.024 0.000 0.671 21 A CB -1.156 17.860 19.000 0.026 0.000 0.842 21 A HN 0.532 nan 8.150 nan 0.000 0.460 22 L N -1.061 120.177 121.223 0.025 0.000 1.978 22 L HA -0.263 4.077 4.340 0.000 0.000 0.218 22 L C 2.565 179.454 176.870 0.033 0.000 1.075 22 L CA 2.030 56.884 54.840 0.024 0.000 0.767 22 L CB -0.672 41.399 42.059 0.020 0.000 0.890 22 L HN 0.341 nan 8.230 nan 0.000 0.434 23 K N 0.776 121.195 120.400 0.032 0.000 2.520 23 K HA -0.159 4.161 4.320 0.000 0.000 0.197 23 K C 0.685 177.304 176.600 0.031 0.000 1.044 23 K CA 0.444 56.751 56.287 0.032 0.000 0.938 23 K CB -0.314 32.203 32.500 0.029 0.000 0.767 23 K HN -0.004 nan 8.250 nan 0.000 0.481 24 R N 2.161 122.680 120.500 0.032 0.000 2.325 24 R HA 0.006 4.346 4.340 0.000 0.000 0.323 24 R C -0.717 175.605 176.300 0.036 0.000 1.177 24 R CA -0.342 55.777 56.100 0.030 0.000 1.018 24 R CB -0.170 30.147 30.300 0.027 0.000 1.070 24 R HN -0.141 nan 8.270 nan 0.000 0.495 25 K N 2.997 123.418 120.400 0.034 0.000 2.547 25 K HA -0.123 4.197 4.320 0.000 0.000 0.275 25 K C -0.600 176.025 176.600 0.041 0.000 1.001 25 K CA 1.018 57.327 56.287 0.037 0.000 1.111 25 K CB 0.231 32.748 32.500 0.029 0.000 0.832 25 K HN 0.683 nan 8.250 nan 0.000 0.485 26 S N 2.922 118.652 115.700 0.051 0.000 2.737 26 S HA 0.020 4.490 4.470 0.000 0.000 0.315 26 S C 0.351 174.976 174.600 0.041 0.000 1.236 26 S CA -0.032 58.201 58.200 0.055 0.000 1.093 26 S CB 0.365 63.605 63.200 0.065 0.000 0.832 26 S HN 0.687 nan 8.310 nan 0.000 0.507 27 S N 3.163 118.885 115.700 0.038 0.000 2.745 27 S HA 0.439 4.909 4.470 0.000 0.000 0.292 27 S C 1.307 175.925 174.600 0.028 0.000 1.127 27 S CA -1.037 57.181 58.200 0.029 0.000 1.007 27 S CB 0.819 64.034 63.200 0.024 0.000 1.165 27 S HN 0.799 nan 8.310 nan 0.000 0.544 28 R N 0.207 120.720 120.500 0.022 0.000 2.115 28 R HA 0.012 4.352 4.340 0.000 0.000 0.230 28 R C 0.018 176.330 176.300 0.020 0.000 1.111 28 R CA 1.019 57.131 56.100 0.020 0.000 0.976 28 R CB -0.696 29.613 30.300 0.015 0.000 0.870 28 R HN 0.703 nan 8.270 nan 0.000 0.445 29 D N 1.905 122.316 120.400 0.019 0.000 2.389 29 D HA 0.005 4.645 4.640 0.000 0.000 0.263 29 D C -1.843 174.470 176.300 0.021 0.000 1.255 29 D CA -1.486 52.524 54.000 0.016 0.000 0.914 29 D CB 1.041 41.849 40.800 0.013 0.000 1.116 29 D HN -0.150 nan 8.370 nan 0.000 0.502 30 P HA -0.070 nan 4.420 nan 0.000 0.247 30 P C -0.297 177.013 177.300 0.016 0.000 1.215 30 P CA 0.601 63.712 63.100 0.019 0.000 0.752 30 P CB 0.071 31.776 31.700 0.010 0.000 0.927 31 N N -2.860 115.850 118.700 0.015 0.000 2.143 31 N HA 0.056 4.796 4.740 0.000 0.000 0.222 31 N C 0.668 176.191 175.510 0.022 0.000 1.264 31 N CA 0.249 53.305 53.050 0.010 0.000 0.897 31 N CB 0.502 38.987 38.487 -0.003 0.000 1.092 31 N HN -0.055 nan 8.380 nan 0.000 0.516 32 S N 0.709 116.429 115.700 0.033 0.000 2.663 32 S HA 0.175 4.645 4.470 0.000 0.000 0.243 32 S C 0.212 174.853 174.600 0.069 0.000 1.009 32 S CA -0.566 57.660 58.200 0.043 0.000 0.988 32 S CB 0.177 63.400 63.200 0.037 0.000 0.896 32 S HN 0.290 nan 8.310 nan 0.000 0.502 33 R N -0.467 120.082 120.500 0.081 0.000 2.486 33 R HA 0.528 4.868 4.340 0.000 0.000 0.286 33 R C 0.695 177.100 176.300 0.175 0.000 0.999 33 R CA -0.725 55.453 56.100 0.130 0.000 0.993 33 R CB -0.029 30.341 30.300 0.118 0.000 1.084 33 R HN 0.048 nan 8.270 nan 0.000 0.487 34 F N 3.119 123.126 119.950 0.095 0.000 2.052 34 F HA -0.233 4.295 4.527 0.000 0.000 0.297 34 F C -0.809 175.122 175.800 0.219 0.000 1.166 34 F CA 2.313 60.391 58.000 0.129 0.000 1.218 34 F CB -0.908 38.169 39.000 0.127 0.000 0.943 34 F HN 0.503 nan 8.300 nan 0.000 0.521 35 P HA -0.304 nan 4.420 nan 0.000 0.229 35 P C 1.383 178.907 177.300 0.374 0.000 1.147 35 P CA 2.860 66.252 63.100 0.487 0.000 0.949 35 P CB -0.116 31.825 31.700 0.401 0.000 0.786 36 R N -0.663 119.935 120.500 0.163 0.000 2.055 36 R HA -0.001 4.339 4.340 0.000 0.000 0.228 36 R C 2.287 178.603 176.300 0.028 0.000 1.143 36 R CA 1.544 57.685 56.100 0.067 0.000 0.945 36 R CB -0.963 29.352 30.300 0.025 0.000 0.841 36 R HN 0.051 nan 8.270 nan 0.000 0.429 37 K N 0.109 120.492 120.400 -0.027 0.000 2.173 37 K HA -0.173 4.147 4.320 0.000 0.000 0.207 37 K C 1.816 178.328 176.600 -0.147 0.000 1.046 37 K CA 1.167 57.409 56.287 -0.075 0.000 0.929 37 K CB -0.135 32.320 32.500 -0.075 0.000 0.720 37 K HN 0.135 nan 8.250 nan 0.000 0.453 38 L N 0.063 121.127 121.223 -0.266 0.000 1.982 38 L HA -0.205 4.135 4.340 0.000 0.000 0.206 38 L C 2.429 179.279 176.870 -0.033 0.000 1.078 38 L CA 1.596 56.269 54.840 -0.279 0.000 0.749 38 L CB -0.888 40.912 42.059 -0.433 0.000 0.894 38 L HN 0.453 nan 8.230 nan 0.000 0.436 39 H N 0.129 119.251 119.070 0.087 0.000 2.478 39 H HA -0.287 4.269 4.556 0.000 0.000 0.294 39 H C 2.091 177.402 175.328 -0.029 0.000 1.125 39 H CA 2.287 58.301 56.048 -0.057 0.000 1.225 39 H CB -0.082 29.432 29.762 -0.413 0.000 1.360 39 H HN 0.357 nan 8.280 nan 0.000 0.519 40 M N -0.571 119.104 119.600 0.124 0.000 2.334 40 M HA -0.191 4.289 4.480 0.000 0.000 0.265 40 M C 2.128 178.486 176.300 0.096 0.000 1.085 40 M CA 1.427 56.791 55.300 0.106 0.000 1.093 40 M CB -0.386 32.247 32.600 0.054 0.000 1.237 40 M HN 0.171 nan 8.290 nan 0.000 0.457 41 L N 0.955 122.197 121.223 0.032 0.000 2.058 41 L HA -0.286 4.054 4.340 0.000 0.000 0.226 41 L C 2.589 179.445 176.870 -0.022 0.000 1.089 41 L CA 1.968 56.802 54.840 -0.011 0.000 0.799 41 L CB -1.922 40.080 42.059 -0.096 0.000 0.900 41 L HN 0.606 nan 8.230 nan 0.000 0.442 42 L N -0.417 120.756 121.223 -0.084 0.000 2.189 42 L HA -0.215 4.125 4.340 0.000 0.000 0.214 42 L C 2.542 179.474 176.870 0.103 0.000 1.097 42 L CA 2.488 57.236 54.840 -0.154 0.000 0.764 42 L CB -0.937 40.879 42.059 -0.406 0.000 0.900 42 L HN 0.642 nan 8.230 nan 0.000 0.436 43 T N -4.567 110.095 114.554 0.179 0.000 2.988 43 T HA -0.129 4.221 4.350 0.000 0.000 0.240 43 T C 1.977 176.840 174.700 0.271 0.000 1.014 43 T CA 0.787 63.047 62.100 0.268 0.000 1.155 43 T CB -1.171 67.837 68.868 0.233 0.000 0.872 43 T HN 0.438 nan 8.240 nan 0.000 0.440 44 Y N 2.388 122.728 120.300 0.067 0.000 1.977 44 Y HA -0.311 4.239 4.550 0.000 0.000 0.264 44 Y C 2.301 178.230 175.900 0.048 0.000 1.167 44 Y CA 1.520 59.647 58.100 0.045 0.000 1.102 44 Y CB -0.529 37.946 38.460 0.024 0.000 0.948 44 Y HN 0.118 nan 8.280 nan 0.000 0.489 45 L N 0.914 122.140 121.223 0.005 0.000 2.123 45 L HA -0.385 3.955 4.340 0.000 0.000 0.217 45 L C 2.859 179.782 176.870 0.088 0.000 1.081 45 L CA 1.579 56.339 54.840 -0.134 0.000 0.772 45 L CB -0.975 40.990 42.059 -0.158 0.000 0.890 45 L HN 0.479 nan 8.230 nan 0.000 0.437 46 A N -0.679 122.249 122.820 0.179 0.000 2.032 46 A HA -0.283 4.037 4.320 0.000 0.000 0.221 46 A C 2.512 180.195 177.584 0.164 0.000 1.165 46 A CA 2.257 54.410 52.037 0.194 0.000 0.645 46 A CB -0.671 18.472 19.000 0.237 0.000 0.807 46 A HN 0.589 nan 8.150 nan 0.000 0.453 47 S N -0.060 115.768 115.700 0.214 0.000 2.356 47 S HA -0.066 4.404 4.470 0.000 0.000 0.219 47 S C 1.074 175.784 174.600 0.183 0.000 1.036 47 S CA 0.869 59.182 58.200 0.188 0.000 0.965 47 S CB -0.443 62.885 63.200 0.214 0.000 0.864 47 S HN 0.466 nan 8.310 nan 0.000 0.471 48 N N 2.900 121.744 118.700 0.240 0.000 3.034 48 N HA 0.343 5.083 4.740 0.000 0.000 0.265 48 N C -2.259 173.291 175.510 0.067 0.000 1.166 48 N CA -2.269 50.876 53.050 0.159 0.000 1.081 48 N CB 0.640 39.248 38.487 0.202 0.000 1.378 48 N HN 0.161 nan 8.380 nan 0.000 0.520 49 P HA -0.225 nan 4.420 nan 0.000 0.219 49 P C 1.159 178.486 177.300 0.045 0.000 1.145 49 P CA 1.204 64.337 63.100 0.054 0.000 0.813 49 P CB 0.395 32.127 31.700 0.054 0.000 0.771 50 Q N -0.401 119.427 119.800 0.046 0.000 1.965 50 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 50 Q C 2.056 178.080 176.000 0.039 0.000 0.981 50 Q CA 1.434 57.267 55.803 0.049 0.000 0.834 50 Q CB -0.786 27.985 28.738 0.054 0.000 0.900 50 Q HN 0.125 nan 8.270 nan 0.000 0.426 51 L N 0.692 121.919 121.223 0.006 0.000 2.042 51 L HA -0.215 4.125 4.340 0.000 0.000 0.210 51 L C 2.526 179.358 176.870 -0.063 0.000 1.076 51 L CA 1.709 56.526 54.840 -0.038 0.000 0.749 51 L CB -0.886 41.087 42.059 -0.144 0.000 0.893 51 L HN 0.520 nan 8.230 nan 0.000 0.432 52 E N -0.017 120.151 120.200 -0.053 0.000 2.253 52 E HA -0.302 4.048 4.350 0.000 0.000 0.202 52 E C 1.996 178.628 176.600 0.052 0.000 1.014 52 E CA 1.722 58.113 56.400 -0.015 0.000 0.823 52 E CB 0.139 29.853 29.700 0.024 0.000 0.736 52 E HN 0.527 nan 8.360 nan 0.000 0.478 53 E N -0.297 119.943 120.200 0.066 0.000 2.065 53 E HA -0.110 4.240 4.350 0.000 0.000 0.191 53 E C 1.835 178.506 176.600 0.119 0.000 0.960 53 E CA 0.318 56.793 56.400 0.125 0.000 0.824 53 E CB 0.169 29.932 29.700 0.106 0.000 0.793 53 E HN 0.231 nan 8.360 nan 0.000 0.459 54 E N 1.207 121.469 120.200 0.104 0.000 2.005 54 E HA -0.214 4.136 4.350 0.000 0.000 0.198 54 E C 2.370 178.997 176.600 0.045 0.000 1.010 54 E CA 1.226 57.724 56.400 0.163 0.000 0.825 54 E CB -0.365 29.533 29.700 0.330 0.000 0.769 54 E HN 0.347 nan 8.360 nan 0.000 0.456 55 I N 0.862 121.316 120.570 -0.193 0.000 2.118 55 I HA -0.194 3.976 4.170 0.000 0.000 0.241 55 I C 1.106 177.066 176.117 -0.263 0.000 1.070 55 I CA 1.530 62.544 61.300 -0.477 0.000 1.327 55 I CB -0.941 36.708 38.000 -0.585 0.000 1.034 55 I HN 0.343 nan 8.210 nan 0.000 0.405 56 G N 2.223 110.957 108.800 -0.111 0.000 2.940 56 G HA2 -0.168 3.792 3.960 0.000 0.000 0.273 56 G HA3 -0.168 3.792 3.960 0.000 0.000 0.273 56 G C -0.707 174.174 174.900 -0.031 0.000 1.030 56 G CA -0.196 44.900 45.100 -0.007 0.000 1.066 56 G HN 0.386 nan 8.290 nan 0.000 0.466 57 L N 1.475 122.757 121.223 0.098 0.000 3.688 57 L HA 0.586 4.926 4.340 0.000 0.000 0.258 57 L C -0.310 176.558 176.870 -0.003 0.000 0.993 57 L CA 0.288 55.144 54.840 0.026 0.000 1.283 57 L CB 1.201 43.201 42.059 -0.099 0.000 1.960 57 L HN 2.042 nan 8.230 nan 0.000 0.652 58 S N 2.051 117.748 115.700 -0.004 0.000 2.645 58 S HA 0.529 4.999 4.470 0.000 0.000 0.268 58 S C -1.558 172.969 174.600 -0.122 0.000 1.110 58 S CA -0.958 57.165 58.200 -0.128 0.000 0.823 58 S CB 0.549 63.771 63.200 0.037 0.000 1.091 58 S HN 0.521 nan 8.310 nan 0.000 0.466 59 W N 0.585 121.964 121.300 0.132 0.000 2.161 59 W HA 0.615 5.275 4.660 0.000 0.000 0.344 59 W C 0.932 177.515 176.519 0.108 0.000 1.262 59 W CA -0.389 57.043 57.345 0.146 0.000 1.270 59 W CB 0.146 29.657 29.460 0.085 0.000 1.126 59 W HN 0.601 nan 8.180 nan 0.000 0.598 60 I N 0.349 121.134 120.570 0.359 0.000 4.624 60 I HA 0.084 4.254 4.170 0.000 0.000 0.327 60 I C 0.532 176.764 176.117 0.192 0.000 1.295 60 I CA 0.324 61.745 61.300 0.200 0.000 1.267 60 I CB -0.009 38.070 38.000 0.132 0.000 1.249 60 I HN 0.313 nan 8.210 nan 0.000 0.440 61 S N -1.169 114.690 115.700 0.265 0.000 2.671 61 S HA 0.361 4.831 4.470 0.000 0.000 0.277 61 S C -0.270 174.461 174.600 0.218 0.000 1.165 61 S CA -0.669 57.645 58.200 0.191 0.000 0.822 61 S CB 1.275 64.578 63.200 0.173 0.000 1.150 61 S HN 0.039 nan 8.310 nan 0.000 0.479 62 D N 1.031 121.488 120.400 0.095 0.000 2.312 62 D HA -0.005 4.635 4.640 0.000 0.000 0.211 62 D C 1.803 178.158 176.300 0.091 0.000 0.964 62 D CA 1.707 55.688 54.000 -0.030 0.000 0.877 62 D CB -0.144 40.614 40.800 -0.070 0.000 0.924 62 D HN 0.736 nan 8.370 nan 0.000 0.515 63 T N -0.768 113.916 114.554 0.217 0.000 3.009 63 T HA -0.043 4.307 4.350 0.000 0.000 0.258 63 T C 0.684 175.671 174.700 0.479 0.000 1.063 63 T CA 0.268 62.547 62.100 0.299 0.000 1.139 63 T CB 0.308 69.304 68.868 0.214 0.000 0.890 63 T HN 0.235 nan 8.240 nan 0.000 0.471 64 E N 0.303 120.807 120.200 0.505 0.000 2.359 64 E HA 0.609 4.959 4.350 0.000 0.000 0.266 64 E C -1.139 175.834 176.600 0.622 0.000 0.920 64 E CA -1.315 55.418 56.400 0.555 0.000 0.788 64 E CB 1.587 31.483 29.700 0.327 0.000 1.279 64 E HN 0.390 nan 8.360 nan 0.000 0.438 65 F N -1.471 118.541 119.950 0.102 0.000 2.643 65 F HA 0.648 5.175 4.527 0.000 0.000 0.314 65 F C -1.277 174.543 175.800 0.033 0.000 1.096 65 F CA -1.483 56.470 58.000 -0.078 0.000 0.953 65 F CB 1.270 39.953 39.000 -0.528 0.000 1.345 65 F HN 0.512 nan 8.300 nan 0.000 0.468 66 K N 2.370 122.809 120.400 0.066 0.000 2.318 66 K HA 0.862 5.182 4.320 0.000 0.000 0.249 66 K C -1.270 175.457 176.600 0.212 0.000 0.942 66 K CA -0.795 55.548 56.287 0.093 0.000 0.808 66 K CB 2.900 35.478 32.500 0.129 0.000 1.189 66 K HN 1.082 nan 8.250 nan 0.000 0.428 67 M N -0.250 119.487 119.600 0.229 0.000 2.721 67 M HA 0.428 4.908 4.480 0.000 0.000 0.271 67 M C -1.604 174.615 176.300 -0.135 0.000 1.259 67 M CA -1.033 54.316 55.300 0.082 0.000 0.835 67 M CB 2.469 35.030 32.600 -0.065 0.000 1.689 67 M HN 0.440 nan 8.290 nan 0.000 0.470 68 K N 1.622 121.776 120.400 -0.410 0.000 2.385 68 K HA 0.307 4.627 4.320 0.000 0.000 0.229 68 K C 0.035 176.468 176.600 -0.279 0.000 1.089 68 K CA -0.363 55.608 56.287 -0.528 0.000 1.060 68 K CB 0.877 32.894 32.500 -0.806 0.000 1.698 68 K HN 0.646 nan 8.250 nan 0.000 0.469 69 K N 1.014 121.314 120.400 -0.166 0.000 2.090 69 K HA -0.320 4.000 4.320 0.000 0.000 0.218 69 K C 1.474 178.005 176.600 -0.115 0.000 1.055 69 K CA 1.871 58.086 56.287 -0.120 0.000 0.941 69 K CB -0.129 32.336 32.500 -0.059 0.000 0.722 69 K HN 0.137 nan 8.250 nan 0.000 0.458 70 K N 0.831 121.164 120.400 -0.112 0.000 2.052 70 K HA -0.193 4.127 4.320 0.000 0.000 0.215 70 K C 1.845 178.402 176.600 -0.073 0.000 1.053 70 K CA 2.047 58.286 56.287 -0.080 0.000 0.934 70 K CB -0.378 32.075 32.500 -0.080 0.000 0.717 70 K HN 0.178 nan 8.250 nan 0.000 0.450 71 N N -0.247 118.384 118.700 -0.114 0.000 2.080 71 N HA -0.102 4.639 4.740 0.000 0.000 0.189 71 N C 1.843 177.254 175.510 -0.165 0.000 1.036 71 N CA 1.105 54.086 53.050 -0.115 0.000 0.846 71 N CB -0.611 37.765 38.487 -0.185 0.000 1.015 71 N HN -0.069 nan 8.380 nan 0.000 0.423 72 V N 1.856 121.657 119.914 -0.189 0.000 2.219 72 V HA -0.273 3.847 4.120 0.000 0.000 0.248 72 V C 2.363 178.399 176.094 -0.096 0.000 1.053 72 V CA 2.107 64.306 62.300 -0.168 0.000 1.009 72 V CB -1.170 30.563 31.823 -0.151 0.000 0.636 72 V HN 0.360 nan 8.190 nan 0.000 0.445 73 A N -0.946 121.833 122.820 -0.069 0.000 2.054 73 A HA -0.278 4.042 4.320 0.000 0.000 0.223 73 A C 2.232 179.808 177.584 -0.013 0.000 1.169 73 A CA 2.343 54.364 52.037 -0.027 0.000 0.655 73 A CB -0.615 18.366 19.000 -0.031 0.000 0.812 73 A HN 0.524 nan 8.150 nan 0.000 0.462 74 L N -0.499 120.712 121.223 -0.020 0.000 1.973 74 L HA -0.163 4.177 4.340 0.000 0.000 0.208 74 L C 2.831 179.719 176.870 0.031 0.000 1.073 74 L CA 2.037 56.892 54.840 0.025 0.000 0.746 74 L CB -0.554 41.553 42.059 0.081 0.000 0.891 74 L HN 0.485 nan 8.230 nan 0.000 0.433 75 V N -2.035 117.872 119.914 -0.011 0.000 2.223 75 V HA -0.334 3.786 4.120 0.000 0.000 0.244 75 V C 2.189 178.279 176.094 -0.007 0.000 1.045 75 V CA 1.738 64.032 62.300 -0.010 0.000 1.000 75 V CB -0.816 30.936 31.823 -0.119 0.000 0.635 75 V HN 0.445 nan 8.190 nan 0.000 0.445 76 M N 0.782 120.363 119.600 -0.031 0.000 2.823 76 M HA -0.071 4.409 4.480 0.000 0.000 0.238 76 M C 1.777 178.099 176.300 0.037 0.000 1.015 76 M CA 1.480 56.780 55.300 -0.000 0.000 1.080 76 M CB -1.472 31.136 32.600 0.013 0.000 1.349 76 M HN 0.964 nan 8.290 nan 0.000 0.556 77 G N 0.997 109.815 108.800 0.031 0.000 2.480 77 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 77 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 77 G C 0.408 175.329 174.900 0.035 0.000 1.073 77 G CA 0.681 45.803 45.100 0.037 0.000 0.643 77 G HN 0.633 nan 8.290 nan 0.000 0.525 78 I N -1.652 118.942 120.570 0.039 0.000 3.079 78 I HA 0.645 4.815 4.170 0.000 0.000 0.295 78 I C 0.619 176.742 176.117 0.010 0.000 1.094 78 I CA -0.937 60.378 61.300 0.025 0.000 1.295 78 I CB 0.486 38.502 38.000 0.028 0.000 1.443 78 I HN -0.183 nan 8.210 nan 0.000 0.607 79 K N 2.069 122.469 120.400 -0.000 0.000 2.185 79 K HA 0.241 4.561 4.320 0.000 0.000 0.271 79 K C 0.705 177.295 176.600 -0.017 0.000 1.013 79 K CA -0.261 56.022 56.287 -0.006 0.000 0.943 79 K CB 1.438 33.934 32.500 -0.007 0.000 0.998 79 K HN 0.760 nan 8.250 nan 0.000 0.468 80 L N 3.243 124.455 121.223 -0.017 0.000 2.010 80 L HA -0.371 3.969 4.340 0.000 0.000 0.219 80 L C 2.139 178.991 176.870 -0.030 0.000 1.077 80 L CA 1.979 56.804 54.840 -0.025 0.000 0.773 80 L CB -0.295 41.752 42.059 -0.020 0.000 0.892 80 L HN 0.792 nan 8.230 nan 0.000 0.436 81 N N -0.618 118.069 118.700 -0.023 0.000 2.002 81 N HA -0.327 4.413 4.740 0.000 0.000 0.199 81 N C 1.745 177.228 175.510 -0.045 0.000 1.060 81 N CA 3.382 56.417 53.050 -0.024 0.000 0.867 81 N CB -0.534 37.942 38.487 -0.018 0.000 1.069 81 N HN 0.614 nan 8.380 nan 0.000 0.430 82 T N 0.697 115.222 114.554 -0.048 0.000 2.684 82 T HA -0.249 4.101 4.350 0.000 0.000 0.267 82 T C 2.190 176.812 174.700 -0.131 0.000 1.032 82 T CA 1.769 63.824 62.100 -0.075 0.000 1.155 82 T CB -0.974 67.860 68.868 -0.057 0.000 0.857 82 T HN 0.364 nan 8.240 nan 0.000 0.457 83 L N 1.493 122.649 121.223 -0.112 0.000 1.955 83 L HA -0.216 4.124 4.340 0.000 0.000 0.213 83 L C 2.584 179.334 176.870 -0.200 0.000 1.072 83 L CA 2.563 57.304 54.840 -0.165 0.000 0.755 83 L CB -0.741 41.263 42.059 -0.092 0.000 0.888 83 L HN 0.350 nan 8.230 nan 0.000 0.432 84 N N -0.629 118.008 118.700 -0.104 0.000 2.192 84 N HA -0.226 4.514 4.740 0.000 0.000 0.188 84 N C 1.670 177.141 175.510 -0.065 0.000 1.013 84 N CA 1.644 54.663 53.050 -0.051 0.000 0.863 84 N CB -0.410 38.090 38.487 0.023 0.000 0.990 84 N HN 0.494 nan 8.380 nan 0.000 0.430 85 V N 0.200 120.058 119.914 -0.093 0.000 2.323 85 V HA -0.148 3.972 4.120 0.000 0.000 0.244 85 V C 1.673 177.678 176.094 -0.149 0.000 1.041 85 V CA 1.619 63.867 62.300 -0.086 0.000 1.025 85 V CB -0.488 31.290 31.823 -0.075 0.000 0.656 85 V HN 0.171 nan 8.190 nan 0.000 0.451 86 N N 1.052 119.577 118.700 -0.290 0.000 2.094 86 N HA -0.146 4.594 4.740 0.000 0.000 0.191 86 N C 1.531 176.846 175.510 -0.326 0.000 1.023 86 N CA 2.307 55.078 53.050 -0.464 0.000 0.857 86 N CB -0.720 37.120 38.487 -1.078 0.000 1.013 86 N HN 0.535 nan 8.380 nan 0.000 0.426 87 L N 0.155 121.224 121.223 -0.257 0.000 2.179 87 L HA 0.077 4.417 4.340 0.000 0.000 0.208 87 L C 2.266 179.230 176.870 0.156 0.000 1.096 87 L CA 0.893 55.782 54.840 0.081 0.000 0.779 87 L CB -0.819 41.089 42.059 -0.251 0.000 0.922 87 L HN 0.017 nan 8.230 nan 0.000 0.443 88 R N 0.699 121.242 120.500 0.073 0.000 2.070 88 R HA -0.137 4.203 4.340 0.000 0.000 0.233 88 R C 1.877 178.212 176.300 0.059 0.000 1.137 88 R CA 1.675 57.839 56.100 0.106 0.000 0.945 88 R CB -0.777 29.563 30.300 0.067 0.000 0.845 88 R HN 0.286 nan 8.270 nan 0.000 0.430 89 D N 0.266 120.670 120.400 0.007 0.000 2.104 89 D HA -0.130 4.510 4.640 0.000 0.000 0.194 89 D C 1.183 177.475 176.300 -0.014 0.000 0.994 89 D CA 1.353 55.346 54.000 -0.012 0.000 0.830 89 D CB -0.052 40.723 40.800 -0.040 0.000 0.959 89 D HN 0.284 nan 8.370 nan 0.000 0.452 90 L N 0.178 121.389 121.223 -0.020 0.000 2.715 90 L HA 0.273 4.613 4.340 0.000 0.000 0.238 90 L C 0.873 177.629 176.870 -0.189 0.000 1.212 90 L CA -0.090 54.705 54.840 -0.075 0.000 1.017 90 L CB -0.298 41.736 42.059 -0.042 0.000 1.269 90 L HN -0.027 nan 8.230 nan 0.000 0.452 91 A N -1.431 121.342 122.820 -0.078 0.000 2.887 91 A HA -0.257 4.063 4.320 0.000 0.000 0.257 91 A C 0.279 177.830 177.584 -0.055 0.000 1.372 91 A CA 0.566 52.566 52.037 -0.062 0.000 0.879 91 A CB -2.517 16.435 19.000 -0.080 0.000 1.082 91 A HN 0.293 nan 8.150 nan 0.000 0.703 92 F N 0.401 120.428 119.950 0.129 0.000 2.418 92 F HA 0.457 4.985 4.527 0.000 0.000 0.341 92 F C 1.071 177.054 175.800 0.306 0.000 1.120 92 F CA 0.400 58.515 58.000 0.192 0.000 1.232 92 F CB 0.706 39.760 39.000 0.091 0.000 1.175 92 F HN 0.341 nan 8.300 nan 0.000 0.569 93 E N 2.740 123.264 120.200 0.541 0.000 2.121 93 E HA 0.104 4.454 4.350 0.000 0.000 0.255 93 E C -0.717 175.957 176.600 0.125 0.000 0.906 93 E CA -0.636 55.946 56.400 0.303 0.000 0.745 93 E CB 0.593 30.403 29.700 0.183 0.000 1.155 93 E HN 0.584 nan 8.360 nan 0.000 0.424 94 Q N 4.035 123.750 119.800 -0.141 0.000 2.239 94 Q HA -0.035 4.305 4.340 0.000 0.000 0.286 94 Q C -0.065 175.652 176.000 -0.473 0.000 1.102 94 Q CA 0.211 55.470 55.803 -0.906 0.000 0.936 94 Q CB 0.481 28.657 28.738 -0.936 0.000 1.127 94 Q HN 0.628 nan 8.270 nan 0.000 0.380 95 L N 3.454 124.400 121.223 -0.461 0.000 2.628 95 L HA 0.263 4.603 4.340 0.000 0.000 0.229 95 L C -0.078 176.665 176.870 -0.213 0.000 1.137 95 L CA 0.446 55.143 54.840 -0.237 0.000 0.909 95 L CB 0.089 42.067 42.059 -0.136 0.000 1.137 95 L HN 0.620 nan 8.230 nan 0.000 0.470 96 Q N -1.675 117.955 119.800 -0.282 0.000 2.443 96 Q HA 0.207 4.547 4.340 0.000 0.000 0.258 96 Q C -1.166 174.751 176.000 -0.138 0.000 0.967 96 Q CA -0.604 55.099 55.803 -0.166 0.000 0.951 96 Q CB 1.888 30.541 28.738 -0.141 0.000 1.459 96 Q HN 0.114 nan 8.270 nan 0.000 0.415 97 H N 1.431 120.405 119.070 -0.160 0.000 2.730 97 H HA 0.039 4.596 4.556 0.000 0.000 0.376 97 H C -0.509 174.761 175.328 -0.097 0.000 1.299 97 H CA 0.419 56.389 56.048 -0.130 0.000 1.447 97 H CB 0.778 30.489 29.762 -0.085 0.000 1.493 97 H HN 0.574 nan 8.280 nan 0.000 0.619 98 D N 1.777 121.822 120.400 -0.591 0.000 2.451 98 D HA -0.043 4.597 4.640 0.000 0.000 0.254 98 D C -0.748 175.392 176.300 -0.268 0.000 1.204 98 D CA 0.107 53.876 54.000 -0.386 0.000 0.896 98 D CB 0.104 40.666 40.800 -0.396 0.000 1.136 98 D HN 0.158 nan 8.370 nan 0.000 0.499 99 K N 2.502 122.846 120.400 -0.094 0.000 2.404 99 K HA 0.390 4.710 4.320 0.000 0.000 0.257 99 K C 0.488 177.121 176.600 0.055 0.000 1.026 99 K CA -0.576 55.695 56.287 -0.027 0.000 0.951 99 K CB 0.865 33.365 32.500 -0.000 0.000 1.203 99 K HN 0.631 nan 8.250 nan 0.000 0.446 100 G N 1.976 110.784 108.800 0.013 0.000 2.273 100 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 100 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 100 G C 0.845 175.761 174.900 0.026 0.000 1.047 100 G CA 1.017 46.146 45.100 0.048 0.000 0.869 100 G HN 1.017 nan 8.290 nan 0.000 0.502 101 G N -2.155 106.609 108.800 -0.061 0.000 2.383 101 G HA2 -0.311 3.649 3.960 0.000 0.000 0.229 101 G HA3 -0.311 3.649 3.960 0.000 0.000 0.229 101 G C 0.676 175.436 174.900 -0.233 0.000 1.089 101 G CA 0.529 45.521 45.100 -0.181 0.000 0.640 101 G HN 1.159 nan 8.290 nan 0.000 0.510 102 W N 1.481 122.747 121.300 -0.056 0.000 2.184 102 W HA 0.581 5.241 4.660 0.000 0.000 0.338 102 W C 0.855 177.328 176.519 -0.077 0.000 1.257 102 W CA 0.897 58.210 57.345 -0.054 0.000 1.243 102 W CB 1.224 30.652 29.460 -0.052 0.000 1.122 102 W HN 0.586 nan 8.180 nan 0.000 0.585 103 T N 0.249 114.921 114.554 0.197 0.000 2.885 103 T HA 0.372 4.722 4.350 0.000 0.000 0.322 103 T C -0.946 173.716 174.700 -0.062 0.000 1.387 103 T CA -1.028 61.073 62.100 0.002 0.000 1.041 103 T CB 1.279 70.145 68.868 -0.002 0.000 1.287 103 T HN 0.509 nan 8.240 nan 0.000 0.491 104 Q N 0.844 120.442 119.800 -0.337 0.000 2.194 104 Q HA 0.742 5.082 4.340 0.000 0.000 0.245 104 Q C -1.284 174.200 176.000 -0.859 0.000 0.993 104 Q CA -0.836 54.751 55.803 -0.360 0.000 0.930 104 Q CB 1.863 30.471 28.738 -0.217 0.000 1.238 104 Q HN 0.775 nan 8.270 nan 0.000 0.486 105 W N -0.062 120.992 121.300 -0.409 0.000 3.173 105 W HA 0.352 5.012 4.660 0.000 0.000 0.313 105 W C -1.010 175.428 176.519 -0.134 0.000 1.228 105 W CA -0.727 56.373 57.345 -0.410 0.000 1.185 105 W CB 1.064 29.976 29.460 -0.913 0.000 1.390 105 W HN 0.580 nan 8.180 nan 0.000 0.568 106 K N 1.094 121.755 120.400 0.435 0.000 2.578 106 K HA 0.887 5.207 4.320 0.000 0.000 0.287 106 K C -1.756 175.175 176.600 0.552 0.000 1.010 106 K CA -1.221 55.384 56.287 0.529 0.000 0.889 106 K CB 3.171 35.887 32.500 0.360 0.000 1.514 106 K HN 0.638 nan 8.250 nan 0.000 0.424 107 R N 0.652 121.452 120.500 0.500 0.000 2.604 107 R HA 0.162 4.502 4.340 0.000 0.000 0.270 107 R C 0.699 177.181 176.300 0.303 0.000 1.052 107 R CA 0.190 56.489 56.100 0.332 0.000 0.902 107 R CB 1.739 32.135 30.300 0.161 0.000 1.233 107 R HN 0.995 nan 8.270 nan 0.000 0.455 108 S N 2.407 118.221 115.700 0.189 0.000 2.422 108 S HA -0.272 4.198 4.470 0.000 0.000 0.248 108 S C 1.629 176.338 174.600 0.183 0.000 1.069 108 S CA 1.659 59.953 58.200 0.157 0.000 1.214 108 S CB -1.222 62.036 63.200 0.097 0.000 1.122 108 S HN 0.850 nan 8.310 nan 0.000 0.432 109 G N 1.300 110.209 108.800 0.182 0.000 2.616 109 G HA2 0.058 4.018 3.960 0.000 0.000 0.215 109 G HA3 0.058 4.018 3.960 0.000 0.000 0.215 109 G C 0.454 175.513 174.900 0.265 0.000 1.284 109 G CA 0.217 45.419 45.100 0.170 0.000 0.823 109 G HN 0.516 nan 8.290 nan 0.000 0.569 110 F N 1.588 121.656 119.950 0.197 0.000 1.982 110 F HA -0.081 4.446 4.527 0.000 0.000 0.431 110 F C 1.528 177.542 175.800 0.356 0.000 0.909 110 F CA 1.456 59.658 58.000 0.336 0.000 0.934 110 F CB 0.412 39.664 39.000 0.421 0.000 0.731 110 F HN 0.121 nan 8.300 nan 0.000 0.486 111 T N 2.886 117.610 114.554 0.284 0.000 3.417 111 T HA 0.326 4.676 4.350 0.000 0.000 0.279 111 T C -0.244 174.301 174.700 -0.259 0.000 0.918 111 T CA 0.263 62.435 62.100 0.120 0.000 1.005 111 T CB 0.244 69.153 68.868 0.069 0.000 1.212 111 T HN 0.628 nan 8.240 nan 0.000 0.510 112 R N 0.000 120.460 120.500 -0.067 0.000 2.786 112 R HA 0.000 4.340 4.340 0.000 0.000 0.208 112 R CA 0.000 55.989 56.100 -0.185 0.000 0.921 112 R CB 0.000 29.963 30.300 -0.561 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535