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 3mr8_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 R N 0.898 121.360 120.500 -0.064 0.000 2.758 2 R HA 0.217 4.557 4.340 0.000 0.000 0.263 2 R C 0.653 176.675 176.300 -0.462 0.000 1.010 2 R CA 0.221 56.164 56.100 -0.262 0.000 1.114 2 R CB 0.934 31.028 30.300 -0.343 0.000 0.985 2 R HN 0.364 nan 8.270 nan 0.000 0.439 3 R N 1.758 121.983 120.500 -0.458 0.000 2.410 3 R HA 0.199 4.539 4.340 0.000 0.000 0.288 3 R C -1.138 174.818 176.300 -0.573 0.000 1.051 3 R CA -0.071 55.817 56.100 -0.353 0.000 1.021 3 R CB 0.562 30.770 30.300 -0.155 0.000 1.032 3 R HN 0.471 nan 8.270 nan 0.000 0.481 4 Y N 0.593 120.899 120.300 0.009 0.000 2.588 4 Y HA 0.289 4.839 4.550 0.000 0.000 0.343 4 Y C -0.640 175.267 175.900 0.012 0.000 1.065 4 Y CA -0.965 57.145 58.100 0.018 0.000 1.038 4 Y CB 2.336 40.796 38.460 -0.001 0.000 1.297 4 Y HN 0.509 nan 8.280 nan 0.000 0.467 5 E N 1.456 121.808 120.200 0.253 0.000 2.186 5 E HA 0.469 4.819 4.350 0.000 0.000 0.255 5 E C -1.488 175.226 176.600 0.191 0.000 0.881 5 E CA -0.661 55.863 56.400 0.207 0.000 0.752 5 E CB 2.093 32.105 29.700 0.520 0.000 1.176 5 E HN 0.242 nan 8.360 nan 0.000 0.421 6 V N 3.743 123.692 119.914 0.058 0.000 2.368 6 V HA 0.157 4.277 4.120 0.000 0.000 0.266 6 V C -0.306 175.939 176.094 0.252 0.000 1.045 6 V CA -0.798 61.573 62.300 0.118 0.000 0.899 6 V CB 0.514 32.363 31.823 0.044 0.000 1.006 6 V HN 0.554 nan 8.190 nan 0.000 0.470 7 N N 5.446 124.313 118.700 0.279 0.000 2.422 7 N HA 0.618 5.358 4.740 0.000 0.000 0.266 7 N C -0.786 174.862 175.510 0.230 0.000 1.007 7 N CA -0.235 53.013 53.050 0.329 0.000 0.941 7 N CB 1.425 40.099 38.487 0.312 0.000 1.115 7 N HN 0.560 nan 8.380 nan 0.000 0.492 8 I N 1.809 122.530 120.570 0.253 0.000 2.447 8 I HA 0.358 4.528 4.170 0.000 0.000 0.287 8 I C -0.759 175.424 176.117 0.110 0.000 1.023 8 I CA -1.018 60.374 61.300 0.154 0.000 1.083 8 I CB 1.772 39.853 38.000 0.135 0.000 1.245 8 I HN 0.024 nan 8.210 nan 0.000 0.434 9 V N 7.088 126.999 119.914 -0.006 0.000 2.513 9 V HA 0.528 4.648 4.120 0.000 0.000 0.299 9 V C -0.123 175.915 176.094 -0.094 0.000 1.035 9 V CA -0.449 61.751 62.300 -0.166 0.000 0.889 9 V CB 1.987 33.608 31.823 -0.338 0.000 0.988 9 V HN 0.433 nan 8.190 nan 0.000 0.440 10 L N 2.475 123.658 121.223 -0.067 0.000 2.230 10 L HA 0.557 4.897 4.340 0.000 0.000 0.255 10 L C 0.250 177.095 176.870 -0.042 0.000 1.039 10 L CA -0.745 54.060 54.840 -0.059 0.000 0.846 10 L CB 1.060 43.051 42.059 -0.115 0.000 1.419 10 L HN 0.564 nan 8.230 nan 0.000 0.435 11 N N 2.253 120.922 118.700 -0.051 0.000 2.429 11 N HA 0.036 4.776 4.740 0.000 0.000 0.271 11 N C -1.848 173.673 175.510 0.019 0.000 1.272 11 N CA -1.101 51.934 53.050 -0.024 0.000 0.921 11 N CB 0.859 39.327 38.487 -0.032 0.000 1.128 11 N HN 0.295 nan 8.380 nan 0.000 0.481 12 P HA -0.101 nan 4.420 nan 0.000 0.215 12 P C -0.352 177.009 177.300 0.103 0.000 1.157 12 P CA 1.050 64.236 63.100 0.143 0.000 0.863 12 P CB 0.165 31.919 31.700 0.089 0.000 0.787 13 N N 1.138 119.868 118.700 0.052 0.000 2.671 13 N HA 0.247 4.987 4.740 0.000 0.000 0.274 13 N C -0.177 175.342 175.510 0.016 0.000 1.188 13 N CA 0.333 53.404 53.050 0.035 0.000 1.065 13 N CB -0.427 38.074 38.487 0.023 0.000 1.415 13 N HN 0.227 nan 8.380 nan 0.000 0.511 14 L N 1.266 122.498 121.223 0.014 0.000 2.549 14 L HA 0.220 4.560 4.340 0.000 0.000 0.259 14 L C -1.216 175.644 176.870 -0.017 0.000 0.934 14 L CA -1.031 53.799 54.840 -0.017 0.000 0.865 14 L CB 1.854 43.880 42.059 -0.055 0.000 1.352 14 L HN 0.223 nan 8.230 nan 0.000 0.410 15 D N 3.822 124.211 120.400 -0.017 0.000 2.414 15 D HA -0.028 4.612 4.640 0.000 0.000 0.242 15 D C 0.807 177.092 176.300 -0.024 0.000 1.129 15 D CA -0.292 53.702 54.000 -0.010 0.000 0.885 15 D CB 0.905 41.700 40.800 -0.008 0.000 1.198 15 D HN 0.573 nan 8.370 nan 0.000 0.437 16 Q N 1.608 121.405 119.800 -0.005 0.000 2.364 16 Q HA -0.136 4.204 4.340 0.000 0.000 0.209 16 Q C 1.164 177.156 176.000 -0.015 0.000 0.977 16 Q CA 0.876 56.674 55.803 -0.007 0.000 0.885 16 Q CB -0.720 28.031 28.738 0.022 0.000 0.941 16 Q HN 0.432 nan 8.270 nan 0.000 0.464 17 S N 1.828 117.520 115.700 -0.013 0.000 2.349 17 S HA -0.121 4.349 4.470 0.000 0.000 0.216 17 S C 1.925 176.511 174.600 -0.023 0.000 1.033 17 S CA 1.246 59.438 58.200 -0.013 0.000 1.021 17 S CB -0.146 63.049 63.200 -0.009 0.000 0.968 17 S HN 0.388 nan 8.310 nan 0.000 0.426 18 Q N 0.868 120.650 119.800 -0.031 0.000 2.167 18 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 18 Q C 2.254 178.218 176.000 -0.060 0.000 0.970 18 Q CA 0.600 56.380 55.803 -0.039 0.000 0.855 18 Q CB -0.679 28.036 28.738 -0.039 0.000 0.911 18 Q HN 0.497 nan 8.270 nan 0.000 0.438 19 L N 0.441 121.616 121.223 -0.079 0.000 2.042 19 L HA -0.198 4.143 4.340 0.000 0.000 0.210 19 L C 2.235 179.050 176.870 -0.092 0.000 1.076 19 L CA 1.540 56.301 54.840 -0.132 0.000 0.749 19 L CB -0.365 41.588 42.059 -0.176 0.000 0.893 19 L HN 0.169 nan 8.230 nan 0.000 0.432 20 A N -0.176 122.614 122.820 -0.050 0.000 1.902 20 A HA -0.188 4.132 4.320 0.000 0.000 0.217 20 A C 2.127 179.698 177.584 -0.021 0.000 1.181 20 A CA 1.528 53.552 52.037 -0.021 0.000 0.623 20 A CB -0.704 18.292 19.000 -0.006 0.000 0.818 20 A HN 0.431 nan 8.150 nan 0.000 0.443 21 L N 0.014 121.220 121.223 -0.028 0.000 1.989 21 L HA -0.177 4.163 4.340 0.000 0.000 0.211 21 L C 2.617 179.467 176.870 -0.033 0.000 1.071 21 L CA 1.931 56.756 54.840 -0.026 0.000 0.749 21 L CB -1.632 40.410 42.059 -0.027 0.000 0.890 21 L HN 0.463 nan 8.230 nan 0.000 0.431 22 E N 0.310 120.481 120.200 -0.048 0.000 2.097 22 E HA -0.240 4.110 4.350 0.000 0.000 0.196 22 E C 2.101 178.674 176.600 -0.045 0.000 1.000 22 E CA 1.163 57.530 56.400 -0.056 0.000 0.804 22 E CB -0.149 29.501 29.700 -0.084 0.000 0.740 22 E HN 0.532 nan 8.360 nan 0.000 0.454 23 K N 0.596 120.978 120.400 -0.031 0.000 2.057 23 K HA -0.155 4.165 4.320 0.000 0.000 0.207 23 K C 2.240 178.841 176.600 0.002 0.000 1.049 23 K CA 1.144 57.437 56.287 0.009 0.000 0.931 23 K CB -0.128 32.397 32.500 0.042 0.000 0.714 23 K HN 0.132 nan 8.250 nan 0.000 0.440 24 E N 0.787 120.985 120.200 -0.005 0.000 2.208 24 E HA -0.136 4.214 4.350 0.000 0.000 0.193 24 E C 1.891 178.477 176.600 -0.025 0.000 0.988 24 E CA 0.463 56.858 56.400 -0.008 0.000 0.828 24 E CB 0.217 29.913 29.700 -0.006 0.000 0.763 24 E HN 0.129 nan 8.360 nan 0.000 0.478 25 I N 1.191 121.742 120.570 -0.032 0.000 2.286 25 I HA -0.275 3.895 4.170 0.000 0.000 0.248 25 I C 2.251 178.336 176.117 -0.053 0.000 1.115 25 I CA 1.214 62.492 61.300 -0.038 0.000 1.392 25 I CB -0.817 37.160 38.000 -0.038 0.000 1.065 25 I HN 0.271 nan 8.210 nan 0.000 0.418 26 I N 0.339 120.863 120.570 -0.075 0.000 2.202 26 I HA -0.274 3.896 4.170 0.000 0.000 0.242 26 I C 2.661 178.692 176.117 -0.144 0.000 1.091 26 I CA 1.000 62.216 61.300 -0.141 0.000 1.368 26 I CB -0.431 37.437 38.000 -0.220 0.000 1.058 26 I HN 0.248 nan 8.210 nan 0.000 0.410 27 Q N 0.921 120.665 119.800 -0.093 0.000 2.096 27 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 27 Q C 2.280 178.257 176.000 -0.039 0.000 0.982 27 Q CA 1.536 57.307 55.803 -0.054 0.000 0.850 27 Q CB -0.507 28.230 28.738 -0.002 0.000 0.901 27 Q HN 0.546 nan 8.270 nan 0.000 0.422 28 R N 0.481 120.959 120.500 -0.036 0.000 2.081 28 R HA -0.049 4.291 4.340 0.000 0.000 0.235 28 R C 2.356 178.638 176.300 -0.030 0.000 1.131 28 R CA 1.147 57.227 56.100 -0.033 0.000 0.960 28 R CB -0.450 29.829 30.300 -0.034 0.000 0.856 28 R HN 0.255 nan 8.270 nan 0.000 0.436 29 A N 1.501 124.309 122.820 -0.020 0.000 1.877 29 A HA -0.143 4.177 4.320 0.000 0.000 0.216 29 A C 2.210 179.851 177.584 0.095 0.000 1.186 29 A CA 1.258 53.318 52.037 0.038 0.000 0.620 29 A CB -0.608 18.404 19.000 0.019 0.000 0.822 29 A HN 0.172 nan 8.150 nan 0.000 0.443 30 L N -0.779 120.451 121.223 0.011 0.000 2.083 30 L HA -0.197 4.143 4.340 0.000 0.000 0.209 30 L C 2.658 179.556 176.870 0.046 0.000 1.083 30 L CA 1.846 56.697 54.840 0.019 0.000 0.752 30 L CB -0.631 41.395 42.059 -0.056 0.000 0.899 30 L HN 0.639 nan 8.230 nan 0.000 0.433 31 E N 1.018 121.224 120.200 0.010 0.000 2.047 31 E HA -0.221 4.129 4.350 0.000 0.000 0.191 31 E C 1.802 178.386 176.600 -0.028 0.000 0.987 31 E CA 1.398 57.796 56.400 -0.003 0.000 0.799 31 E CB -0.076 29.614 29.700 -0.017 0.000 0.752 31 E HN 0.559 nan 8.360 nan 0.000 0.449 32 N N -1.168 117.486 118.700 -0.076 0.000 2.272 32 N HA -0.171 4.569 4.740 0.000 0.000 0.185 32 N C 1.112 176.425 175.510 -0.328 0.000 1.014 32 N CA 1.065 53.984 53.050 -0.220 0.000 0.870 32 N CB -0.023 38.273 38.487 -0.319 0.000 0.975 32 N HN 0.300 nan 8.380 nan 0.000 0.433 33 Y N -1.201 119.081 120.300 -0.030 0.000 2.507 33 Y HA 0.253 4.803 4.550 0.000 0.000 0.263 33 Y C 1.750 177.641 175.900 -0.015 0.000 1.093 33 Y CA 0.235 58.320 58.100 -0.025 0.000 1.285 33 Y CB 1.068 39.506 38.460 -0.036 0.000 1.115 33 Y HN 0.042 nan 8.280 nan 0.000 0.533 34 G N 0.134 109.001 108.800 0.113 0.000 2.154 34 G HA2 -0.161 3.799 3.960 0.000 0.000 0.186 34 G HA3 -0.161 3.799 3.960 0.000 0.000 0.186 34 G C 0.150 175.090 174.900 0.067 0.000 1.000 34 G CA -0.310 44.831 45.100 0.068 0.000 0.664 34 G HN 0.489 nan 8.290 nan 0.000 0.513 35 A N 1.107 123.972 122.820 0.074 0.000 2.618 35 A HA 0.513 4.833 4.320 0.000 0.000 0.293 35 A C 1.013 178.621 177.584 0.040 0.000 1.413 35 A CA 0.363 52.433 52.037 0.055 0.000 1.074 35 A CB -0.192 18.828 19.000 0.033 0.000 1.087 35 A HN 0.542 nan 8.150 nan 0.000 0.553 36 R N 2.945 123.468 120.500 0.039 0.000 2.446 36 R HA 0.188 4.528 4.340 0.000 0.000 0.314 36 R C -0.618 175.698 176.300 0.026 0.000 1.003 36 R CA -0.041 56.076 56.100 0.029 0.000 1.018 36 R CB 0.147 30.462 30.300 0.025 0.000 0.945 36 R HN 0.445 nan 8.270 nan 0.000 0.419 37 V N 5.879 125.811 119.914 0.030 0.000 2.470 37 V HA -0.004 4.116 4.120 0.000 0.000 0.276 37 V C 1.007 177.106 176.094 0.008 0.000 1.040 37 V CA 0.280 62.601 62.300 0.035 0.000 1.008 37 V CB 1.180 33.053 31.823 0.082 0.000 0.990 37 V HN 0.869 nan 8.190 nan 0.000 0.477 38 E N 3.479 123.663 120.200 -0.027 0.000 2.797 38 E HA 0.218 4.568 4.350 0.000 0.000 0.315 38 E C 0.315 176.885 176.600 -0.050 0.000 0.666 38 E CA -0.283 56.096 56.400 -0.035 0.000 1.587 38 E CB 0.286 29.959 29.700 -0.044 0.000 1.775 38 E HN 0.554 nan 8.360 nan 0.000 0.522 39 K N 0.645 120.987 120.400 -0.096 0.000 2.127 39 K HA 0.468 4.788 4.320 0.000 0.000 0.240 39 K C -0.879 175.606 176.600 -0.192 0.000 1.024 39 K CA -0.370 55.874 56.287 -0.072 0.000 0.918 39 K CB 1.773 34.308 32.500 0.059 0.000 1.108 39 K HN 0.040 nan 8.250 nan 0.000 0.485 40 V N 0.824 120.683 119.914 -0.091 0.000 2.950 40 V HA 0.239 4.359 4.120 0.000 0.000 0.295 40 V C -2.134 173.960 176.094 0.001 0.000 1.297 40 V CA -0.451 61.728 62.300 -0.201 0.000 0.962 40 V CB 2.034 33.660 31.823 -0.328 0.000 1.081 40 V HN 0.820 nan 8.190 nan 0.000 0.432 41 E N 4.358 124.606 120.200 0.080 0.000 2.343 41 E HA 0.324 4.674 4.350 0.000 0.000 0.260 41 E C -1.223 175.425 176.600 0.080 0.000 0.908 41 E CA -0.335 56.136 56.400 0.117 0.000 0.814 41 E CB 2.238 32.051 29.700 0.189 0.000 1.302 41 E HN 0.747 nan 8.360 nan 0.000 0.408 42 E N 3.793 124.022 120.200 0.048 0.000 2.001 42 E HA 0.082 4.432 4.350 0.000 0.000 0.279 42 E C 0.245 176.858 176.600 0.022 0.000 1.045 42 E CA -0.271 56.175 56.400 0.076 0.000 0.833 42 E CB 0.619 30.387 29.700 0.113 0.000 1.077 42 E HN 0.392 nan 8.360 nan 0.000 0.397 43 L N 4.762 125.995 121.223 0.017 0.000 2.610 43 L HA 0.189 4.529 4.340 0.000 0.000 0.232 43 L C 0.921 177.708 176.870 -0.139 0.000 1.149 43 L CA 1.607 56.416 54.840 -0.051 0.000 0.872 43 L CB -0.695 41.326 42.059 -0.063 0.000 0.992 43 L HN 0.848 nan 8.230 nan 0.000 0.447 44 G N -0.621 107.991 108.800 -0.312 0.000 2.566 44 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 44 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 44 G C -0.231 174.269 174.900 -0.666 0.000 1.225 44 G CA 0.103 44.778 45.100 -0.708 0.000 0.966 44 G HN 0.222 nan 8.290 nan 0.000 0.560 45 L N 0.886 121.883 121.223 -0.377 0.000 2.439 45 L HA 0.780 5.120 4.340 0.000 0.000 0.261 45 L C 1.156 178.040 176.870 0.023 0.000 1.153 45 L CA 0.320 55.100 54.840 -0.099 0.000 0.808 45 L CB 1.101 43.153 42.059 -0.011 0.000 1.126 45 L HN 0.723 nan 8.230 nan 0.000 0.460 46 R N 0.936 121.521 120.500 0.141 0.000 2.604 46 R HA 0.305 4.645 4.340 0.000 0.000 0.261 46 R C -1.164 175.204 176.300 0.112 0.000 1.080 46 R CA -0.917 55.236 56.100 0.089 0.000 0.917 46 R CB 1.883 32.164 30.300 -0.032 0.000 1.252 46 R HN 0.529 nan 8.270 nan 0.000 0.456 47 R N 3.269 123.787 120.500 0.030 0.000 2.291 47 R HA 0.138 4.478 4.340 0.000 0.000 0.333 47 R C 0.125 176.425 176.300 -0.000 0.000 1.082 47 R CA -0.341 55.770 56.100 0.018 0.000 0.948 47 R CB -0.029 30.270 30.300 -0.002 0.000 1.009 47 R HN 0.212 nan 8.270 nan 0.000 0.460 48 L N 0.788 122.013 121.223 0.005 0.000 2.469 48 L HA 0.535 4.875 4.340 0.000 0.000 0.253 48 L C 1.267 178.077 176.870 -0.100 0.000 1.143 48 L CA -0.261 54.545 54.840 -0.057 0.000 0.804 48 L CB 0.050 42.060 42.059 -0.083 0.000 1.214 48 L HN 0.400 nan 8.230 nan 0.000 0.476 49 A N 0.155 122.892 122.820 -0.138 0.000 1.839 49 A HA 0.075 4.395 4.320 0.000 0.000 0.213 49 A C 0.533 178.091 177.584 -0.043 0.000 1.274 49 A CA 1.048 53.054 52.037 -0.051 0.000 0.608 49 A CB -1.323 17.708 19.000 0.052 0.000 0.920 49 A HN 0.815 nan 8.150 nan 0.000 0.465 50 Y N 0.172 120.493 120.300 0.035 0.000 2.511 50 Y HA 0.485 5.035 4.550 0.000 0.000 0.332 50 Y C -2.470 173.451 175.900 0.034 0.000 1.177 50 Y CA -3.481 54.637 58.100 0.030 0.000 1.422 50 Y CB -0.694 37.782 38.460 0.027 0.000 1.271 50 Y HN 0.181 nan 8.280 nan 0.000 0.550 51 P HA 0.124 nan 4.420 nan 0.000 0.269 51 P C -0.416 176.948 177.300 0.106 0.000 1.252 51 P CA 0.297 63.434 63.100 0.062 0.000 0.780 51 P CB 0.445 32.186 31.700 0.068 0.000 0.829 52 I N 3.030 123.619 120.570 0.031 0.000 2.363 52 I HA 0.152 4.322 4.170 0.000 0.000 0.292 52 I C 0.959 177.104 176.117 0.046 0.000 1.075 52 I CA -0.059 61.282 61.300 0.069 0.000 1.333 52 I CB 0.051 38.056 38.000 0.007 0.000 1.415 52 I HN 0.506 nan 8.210 nan 0.000 0.502 53 A N 6.240 129.096 122.820 0.060 0.000 2.739 53 A HA -0.233 4.087 4.320 0.000 0.000 0.296 53 A C 1.168 178.769 177.584 0.029 0.000 1.488 53 A CA 0.834 52.893 52.037 0.037 0.000 0.746 53 A CB -1.317 17.696 19.000 0.022 0.000 1.047 53 A HN 0.836 nan 8.150 nan 0.000 0.477 54 K N -1.916 118.506 120.400 0.037 0.000 3.529 54 K HA -0.217 4.103 4.320 0.000 0.000 0.313 54 K C -0.266 176.348 176.600 0.023 0.000 1.316 54 K CA 1.674 57.979 56.287 0.030 0.000 0.988 54 K CB -1.806 30.708 32.500 0.023 0.000 1.252 54 K HN 1.012 nan 8.250 nan 0.000 0.438 55 D N 0.733 121.145 120.400 0.019 0.000 2.381 55 D HA 0.216 4.856 4.640 0.000 0.000 0.235 55 D C -1.466 174.837 176.300 0.004 0.000 1.068 55 D CA -2.057 51.950 54.000 0.012 0.000 0.832 55 D CB 1.464 42.268 40.800 0.007 0.000 1.101 55 D HN -0.107 nan 8.370 nan 0.000 0.515 56 P HA -0.068 nan 4.420 nan 0.000 0.233 56 P C 0.244 177.544 177.300 -0.000 0.000 1.167 56 P CA 0.743 63.842 63.100 -0.001 0.000 0.770 56 P CB 0.877 32.582 31.700 0.007 0.000 0.837 57 Q N -0.380 119.427 119.800 0.012 0.000 2.298 57 Q HA 0.647 4.987 4.340 0.000 0.000 0.181 57 Q C 0.169 176.183 176.000 0.023 0.000 1.004 57 Q CA -0.711 55.111 55.803 0.032 0.000 1.050 57 Q CB 0.899 29.661 28.738 0.040 0.000 1.254 57 Q HN 0.014 nan 8.270 nan 0.000 0.531 58 G N -0.377 108.448 108.800 0.041 0.000 2.318 58 G HA2 0.186 4.146 3.960 0.000 0.000 0.306 58 G HA3 0.186 4.146 3.960 0.000 0.000 0.306 58 G C -2.144 172.675 174.900 -0.134 0.000 1.696 58 G CA -0.741 44.308 45.100 -0.085 0.000 0.905 58 G HN 0.363 nan 8.290 nan 0.000 0.700 59 Y N 0.346 120.476 120.300 -0.283 0.000 2.281 59 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 59 Y C -0.041 175.564 175.900 -0.491 0.000 1.304 59 Y CA 0.346 58.340 58.100 -0.177 0.000 1.465 59 Y CB 0.959 39.368 38.460 -0.085 0.000 1.350 59 Y HN 0.425 nan 8.280 nan 0.000 0.575 60 F N 2.543 122.542 119.950 0.081 0.000 2.604 60 F HA 0.511 5.038 4.527 0.000 0.000 0.316 60 F C -1.624 174.282 175.800 0.176 0.000 1.136 60 F CA -0.761 57.306 58.000 0.110 0.000 0.989 60 F CB 1.283 40.287 39.000 0.006 0.000 1.258 60 F HN 0.071 nan 8.300 nan 0.000 0.451 61 L N 2.136 123.601 121.223 0.404 0.000 2.393 61 L HA 0.597 4.937 4.340 0.000 0.000 0.260 61 L C -1.702 175.417 176.870 0.415 0.000 1.002 61 L CA -0.693 54.367 54.840 0.366 0.000 0.818 61 L CB 2.193 44.540 42.059 0.481 0.000 1.369 61 L HN 0.681 nan 8.230 nan 0.000 0.412 62 W N 2.320 123.617 121.300 -0.004 0.000 3.042 62 W HA 0.602 5.262 4.660 0.000 0.000 0.337 62 W C -1.939 174.478 176.519 -0.170 0.000 1.086 62 W CA -0.753 56.609 57.345 0.029 0.000 1.236 62 W CB 1.274 30.743 29.460 0.015 0.000 1.381 62 W HN 0.345 nan 8.180 nan 0.000 0.472 63 Y N 5.130 125.092 120.300 -0.564 0.000 2.681 63 Y HA 0.197 4.747 4.550 0.000 0.000 0.347 63 Y C 0.420 175.877 175.900 -0.740 0.000 1.029 63 Y CA -0.908 56.862 58.100 -0.550 0.000 1.279 63 Y CB 1.150 39.477 38.460 -0.221 0.000 1.096 63 Y HN 0.379 nan 8.280 nan 0.000 0.580 64 Q N 3.602 122.748 119.800 -1.090 0.000 2.271 64 Q HA 0.429 4.769 4.340 0.000 0.000 0.273 64 Q C -0.795 175.058 176.000 -0.245 0.000 1.051 64 Q CA -0.187 55.235 55.803 -0.635 0.000 0.901 64 Q CB 0.683 29.034 28.738 -0.645 0.000 1.174 64 Q HN 0.571 nan 8.270 nan 0.000 0.385 65 V N 0.730 120.594 119.914 -0.084 0.000 3.087 65 V HA 0.565 4.685 4.120 0.000 0.000 0.306 65 V C -1.287 174.834 176.094 0.045 0.000 1.187 65 V CA -1.082 61.215 62.300 -0.005 0.000 0.999 65 V CB 2.180 34.019 31.823 0.026 0.000 1.049 65 V HN 0.811 nan 8.190 nan 0.000 0.431 66 E N 4.395 124.616 120.200 0.036 0.000 2.156 66 E HA 0.778 5.128 4.350 0.000 0.000 0.279 66 E C -0.456 176.194 176.600 0.083 0.000 0.965 66 E CA -0.477 55.946 56.400 0.039 0.000 0.789 66 E CB 1.841 31.546 29.700 0.008 0.000 1.098 66 E HN 0.884 nan 8.360 nan 0.000 0.397 67 M N 0.440 120.126 119.600 0.144 0.000 2.773 67 M HA 0.558 5.038 4.480 0.000 0.000 0.270 67 M C -2.929 173.478 176.300 0.178 0.000 1.238 67 M CA -2.426 52.964 55.300 0.149 0.000 0.832 67 M CB 2.149 34.833 32.600 0.140 0.000 1.672 67 M HN 0.006 nan 8.290 nan 0.000 0.480 68 P HA -0.002 nan 4.420 nan 0.000 0.264 68 P C -0.042 177.341 177.300 0.138 0.000 1.193 68 P CA 0.364 63.528 63.100 0.105 0.000 0.763 68 P CB 0.322 32.066 31.700 0.073 0.000 0.810 69 E N 3.807 124.097 120.200 0.150 0.000 2.150 69 E HA -0.206 4.144 4.350 0.000 0.000 0.193 69 E C 0.784 177.428 176.600 0.072 0.000 0.985 69 E CA 1.504 58.018 56.400 0.190 0.000 0.814 69 E CB -0.819 28.973 29.700 0.153 0.000 0.752 69 E HN 0.502 nan 8.360 nan 0.000 0.466 70 D N 1.474 121.897 120.400 0.038 0.000 2.194 70 D HA -0.145 4.495 4.640 0.000 0.000 0.204 70 D C 1.854 178.131 176.300 -0.040 0.000 0.964 70 D CA 0.540 54.543 54.000 0.005 0.000 0.846 70 D CB -0.559 40.251 40.800 0.016 0.000 0.962 70 D HN 0.210 nan 8.370 nan 0.000 0.490 71 R N 0.611 121.080 120.500 -0.051 0.000 2.276 71 R HA 0.068 4.408 4.340 0.000 0.000 0.203 71 R C 2.416 178.546 176.300 -0.283 0.000 1.017 71 R CA 0.227 56.247 56.100 -0.134 0.000 1.010 71 R CB -0.248 30.016 30.300 -0.060 0.000 0.900 71 R HN 0.090 nan 8.270 nan 0.000 0.469 72 V N 2.237 122.001 119.914 -0.251 0.000 2.250 72 V HA -0.364 3.756 4.120 0.000 0.000 0.250 72 V C 1.579 177.475 176.094 -0.330 0.000 1.060 72 V CA 2.183 64.261 62.300 -0.370 0.000 1.030 72 V CB -0.303 31.216 31.823 -0.506 0.000 0.643 72 V HN 0.359 nan 8.190 nan 0.000 0.445 73 N N 0.419 118.975 118.700 -0.240 0.000 2.104 73 N HA -0.163 4.577 4.740 0.000 0.000 0.190 73 N C 1.566 176.948 175.510 -0.213 0.000 1.024 73 N CA 1.986 54.925 53.050 -0.186 0.000 0.853 73 N CB -0.714 37.701 38.487 -0.120 0.000 1.008 73 N HN 0.643 nan 8.380 nan 0.000 0.424 74 D N 1.116 121.359 120.400 -0.261 0.000 2.117 74 D HA -0.136 4.504 4.640 0.000 0.000 0.197 74 D C 2.140 178.144 176.300 -0.493 0.000 0.987 74 D CA 0.387 54.211 54.000 -0.293 0.000 0.829 74 D CB -0.294 40.352 40.800 -0.256 0.000 0.961 74 D HN 0.230 nan 8.370 nan 0.000 0.460 75 L N 0.762 121.511 121.223 -0.789 0.000 2.046 75 L HA -0.161 4.179 4.340 0.000 0.000 0.208 75 L C 2.333 179.025 176.870 -0.297 0.000 1.077 75 L CA 1.530 55.935 54.840 -0.724 0.000 0.747 75 L CB -0.163 41.531 42.059 -0.608 0.000 0.896 75 L HN -0.062 nan 8.230 nan 0.000 0.432 76 A N -0.094 122.573 122.820 -0.254 0.000 1.930 76 A HA -0.252 4.068 4.320 0.000 0.000 0.217 76 A C 2.418 179.938 177.584 -0.107 0.000 1.175 76 A CA 1.653 53.596 52.037 -0.156 0.000 0.627 76 A CB -0.645 18.268 19.000 -0.144 0.000 0.815 76 A HN 0.535 nan 8.150 nan 0.000 0.443 77 R N -0.435 119.998 120.500 -0.111 0.000 2.105 77 R HA -0.194 4.146 4.340 0.000 0.000 0.239 77 R C 1.829 178.110 176.300 -0.031 0.000 1.135 77 R CA 1.858 57.922 56.100 -0.061 0.000 0.967 77 R CB -0.205 30.063 30.300 -0.053 0.000 0.861 77 R HN 0.444 nan 8.270 nan 0.000 0.442 78 E N 0.351 120.541 120.200 -0.018 0.000 2.204 78 E HA -0.103 4.247 4.350 0.000 0.000 0.194 78 E C 1.839 178.435 176.600 -0.007 0.000 0.989 78 E CA 0.893 57.306 56.400 0.022 0.000 0.824 78 E CB -0.013 29.751 29.700 0.106 0.000 0.756 78 E HN 0.379 nan 8.360 nan 0.000 0.477 79 L N 0.268 121.471 121.223 -0.032 0.000 2.072 79 L HA -0.102 4.238 4.340 0.000 0.000 0.205 79 L C 2.200 179.051 176.870 -0.032 0.000 1.079 79 L CA 0.880 55.695 54.840 -0.041 0.000 0.752 79 L CB -0.459 41.564 42.059 -0.060 0.000 0.906 79 L HN 0.071 nan 8.230 nan 0.000 0.436 80 R N 0.651 121.134 120.500 -0.029 0.000 2.152 80 R HA -0.089 4.251 4.340 0.000 0.000 0.232 80 R C 2.118 178.408 176.300 -0.017 0.000 1.117 80 R CA 1.177 57.265 56.100 -0.021 0.000 0.981 80 R CB -0.857 29.431 30.300 -0.020 0.000 0.870 80 R HN 0.421 nan 8.270 nan 0.000 0.451 81 I N 1.331 121.892 120.570 -0.015 0.000 2.185 81 I HA -0.250 3.920 4.170 0.000 0.000 0.246 81 I C 0.745 176.853 176.117 -0.014 0.000 1.088 81 I CA 1.225 62.518 61.300 -0.012 0.000 1.347 81 I CB -0.308 37.687 38.000 -0.008 0.000 1.041 81 I HN -0.030 nan 8.210 nan 0.000 0.415 82 R N 2.324 122.813 120.500 -0.019 0.000 2.489 82 R HA -0.011 4.329 4.340 0.000 0.000 0.287 82 R C 0.628 176.916 176.300 -0.021 0.000 1.053 82 R CA 0.106 56.193 56.100 -0.022 0.000 1.036 82 R CB 0.019 30.302 30.300 -0.029 0.000 0.966 82 R HN 0.360 nan 8.270 nan 0.000 0.432 83 D N 1.269 121.657 120.400 -0.019 0.000 2.234 83 D HA -0.111 4.529 4.640 0.000 0.000 0.205 83 D C 0.739 177.027 176.300 -0.020 0.000 0.962 83 D CA 0.623 54.613 54.000 -0.016 0.000 0.855 83 D CB -0.023 40.769 40.800 -0.013 0.000 0.951 83 D HN 0.285 nan 8.370 nan 0.000 0.500 84 N N 0.361 119.044 118.700 -0.028 0.000 2.223 84 N HA -0.065 4.675 4.740 0.000 0.000 0.185 84 N C 0.068 175.553 175.510 -0.041 0.000 1.016 84 N CA 0.376 53.405 53.050 -0.036 0.000 0.863 84 N CB -0.129 38.330 38.487 -0.048 0.000 0.983 84 N HN 0.132 nan 8.380 nan 0.000 0.429 85 V N 3.852 123.743 119.914 -0.037 0.000 2.393 85 V HA 0.006 4.126 4.120 0.000 0.000 0.257 85 V C 1.429 177.507 176.094 -0.027 0.000 1.040 85 V CA -0.030 62.249 62.300 -0.035 0.000 1.097 85 V CB 0.270 32.075 31.823 -0.030 0.000 1.101 85 V HN 0.127 nan 8.190 nan 0.000 0.479 86 R N 3.505 123.984 120.500 -0.035 0.000 2.081 86 R HA 0.056 4.396 4.340 0.000 0.000 0.235 86 R C 0.648 176.942 176.300 -0.010 0.000 1.131 86 R CA 1.124 57.209 56.100 -0.025 0.000 0.960 86 R CB -0.087 30.187 30.300 -0.043 0.000 0.856 86 R HN 0.558 nan 8.270 nan 0.000 0.436 87 R N 0.158 120.648 120.500 -0.016 0.000 2.510 87 R HA 0.363 4.703 4.340 0.000 0.000 0.287 87 R C -1.077 175.234 176.300 0.018 0.000 1.084 87 R CA -0.441 55.666 56.100 0.011 0.000 0.934 87 R CB 2.533 32.850 30.300 0.030 0.000 1.201 87 R HN -0.174 nan 8.270 nan 0.000 0.431 88 V N 3.481 123.406 119.914 0.019 0.000 2.837 88 V HA 0.600 4.720 4.120 0.000 0.000 0.310 88 V C 0.236 176.354 176.094 0.040 0.000 1.059 88 V CA -0.618 61.695 62.300 0.021 0.000 1.004 88 V CB 1.710 33.529 31.823 -0.006 0.000 1.045 88 V HN 0.678 nan 8.190 nan 0.000 0.465 89 M N 3.273 122.903 119.600 0.051 0.000 2.342 89 M HA 0.396 4.876 4.480 0.000 0.000 0.260 89 M C -2.156 174.187 176.300 0.072 0.000 1.023 89 M CA -0.092 55.248 55.300 0.066 0.000 0.919 89 M CB 1.591 34.252 32.600 0.102 0.000 2.048 89 M HN 0.451 nan 8.290 nan 0.000 0.479 90 V N 4.691 124.629 119.914 0.040 0.000 2.667 90 V HA 0.906 5.026 4.120 0.000 0.000 0.308 90 V C -0.525 175.621 176.094 0.086 0.000 1.048 90 V CA -0.682 61.639 62.300 0.034 0.000 0.928 90 V CB 2.160 33.936 31.823 -0.077 0.000 1.004 90 V HN 0.667 nan 8.190 nan 0.000 0.444 91 V N 2.877 122.885 119.914 0.156 0.000 2.891 91 V HA 0.362 4.482 4.120 0.000 0.000 0.304 91 V C -0.280 175.986 176.094 0.286 0.000 1.171 91 V CA -1.118 61.296 62.300 0.191 0.000 0.943 91 V CB 2.144 34.070 31.823 0.171 0.000 1.037 91 V HN 0.902 nan 8.190 nan 0.000 0.427 92 K N 2.334 122.890 120.400 0.260 0.000 2.412 92 K HA 0.285 4.605 4.320 0.000 0.000 0.281 92 K C 0.063 176.719 176.600 0.093 0.000 1.027 92 K CA 0.015 56.405 56.287 0.173 0.000 0.989 92 K CB 0.565 33.125 32.500 0.100 0.000 0.935 92 K HN 0.736 nan 8.250 nan 0.000 0.475 93 S N 3.897 119.615 115.700 0.030 0.000 2.481 93 S HA 0.104 4.574 4.470 0.000 0.000 0.276 93 S C -0.883 173.739 174.600 0.037 0.000 1.247 93 S CA -0.685 57.554 58.200 0.065 0.000 1.053 93 S CB 1.040 64.277 63.200 0.062 0.000 0.925 93 S HN 0.485 nan 8.310 nan 0.000 0.491 94 Q N 1.679 121.516 119.800 0.062 0.000 2.342 94 Q HA 0.364 4.704 4.340 0.000 0.000 0.267 94 Q C -0.636 175.405 176.000 0.067 0.000 1.038 94 Q CA -0.644 55.191 55.803 0.052 0.000 0.832 94 Q CB 1.268 30.036 28.738 0.050 0.000 1.323 94 Q HN 0.557 nan 8.270 nan 0.000 0.448 95 E N 2.740 122.977 120.200 0.063 0.000 2.415 95 E HA 0.085 4.435 4.350 0.000 0.000 0.263 95 E C -1.949 174.704 176.600 0.089 0.000 0.995 95 E CA -1.258 55.182 56.400 0.066 0.000 0.915 95 E CB -0.107 29.625 29.700 0.054 0.000 0.951 95 E HN 0.348 nan 8.360 nan 0.000 0.449 96 P HA -0.101 nan 4.420 nan 0.000 0.265 96 P C -1.057 176.317 177.300 0.123 0.000 1.187 96 P CA 0.380 63.530 63.100 0.083 0.000 0.766 96 P CB 0.253 31.974 31.700 0.035 0.000 0.820 97 F N 4.138 124.087 119.950 -0.002 0.000 2.361 97 F HA 0.324 4.851 4.527 0.000 0.000 0.364 97 F C -0.256 175.541 175.800 -0.006 0.000 1.117 97 F CA -1.338 56.660 58.000 -0.002 0.000 1.071 97 F CB 0.343 39.343 39.000 -0.000 0.000 1.188 97 F HN 0.052 nan 8.300 nan 0.000 0.464 98 L N 4.352 125.361 121.223 -0.357 0.000 2.439 98 L HA 0.744 5.084 4.340 0.000 0.000 0.269 98 L C -0.330 176.404 176.870 -0.228 0.000 1.179 98 L CA -0.603 54.099 54.840 -0.231 0.000 0.828 98 L CB -0.078 41.853 42.059 -0.213 0.000 1.106 98 L HN 0.594 nan 8.230 nan 0.000 0.467 99 A N 2.433 125.214 122.820 -0.066 0.000 2.356 99 A HA 0.542 4.862 4.320 0.000 0.000 0.310 99 A C 0.098 177.669 177.584 -0.022 0.000 1.075 99 A CA -0.480 51.554 52.037 -0.004 0.000 0.746 99 A CB 0.309 19.350 19.000 0.068 0.000 1.221 99 A HN 1.008 nan 8.150 nan 0.000 0.443 100 N N 0.459 119.147 118.700 -0.020 0.000 2.608 100 N HA -0.134 4.606 4.740 0.000 0.000 0.273 100 N C 0.472 175.961 175.510 -0.035 0.000 1.133 100 N CA 0.001 53.039 53.050 -0.020 0.000 0.726 100 N CB -0.364 38.118 38.487 -0.008 0.000 0.890 100 N HN 1.369 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.790 122.820 -0.050 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 101 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486