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 1e2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNREEMTLLG FEIVAYAGDA RSKLLEALKA AENGDFAKAD SLVVEAGSCI DATA SEQUENCE AEAHSSQTGM LAREASGEEL PYSVTMMHGQ DHLMTTILLK DVIHHLIELY DATA SEQUENCE KR 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 0.331 119.033 118.700 0.003 0.000 2.458 2 N HA 0.428 5.168 4.740 -0.000 0.000 0.271 2 N C 0.229 175.736 175.510 -0.005 0.000 1.210 2 N CA -0.688 52.364 53.050 0.003 0.000 0.978 2 N CB 0.934 39.424 38.487 0.005 0.000 1.206 2 N HN 0.847 nan 8.380 nan 0.000 0.536 3 R N -0.477 120.018 120.500 -0.007 0.000 2.127 3 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 3 R C 0.596 176.876 176.300 -0.033 0.000 1.134 3 R CA 1.478 57.563 56.100 -0.026 0.000 0.975 3 R CB -0.025 30.263 30.300 -0.021 0.000 0.865 3 R HN 0.648 nan 8.270 nan 0.000 0.447 4 E N 0.385 120.579 120.200 -0.011 0.000 2.072 4 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 4 E C 1.780 178.382 176.600 0.004 0.000 0.985 4 E CA 1.455 57.856 56.400 0.002 0.000 0.801 4 E CB -0.053 29.655 29.700 0.014 0.000 0.750 4 E HN 0.389 nan 8.360 nan 0.000 0.452 5 E N -0.436 119.764 120.200 0.001 0.000 2.072 5 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 5 E C 1.850 178.443 176.600 -0.012 0.000 0.985 5 E CA 0.971 57.373 56.400 0.004 0.000 0.801 5 E CB 0.003 29.706 29.700 0.005 0.000 0.750 5 E HN 0.135 nan 8.360 nan 0.000 0.452 6 M N 0.129 119.709 119.600 -0.035 0.000 2.117 6 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 6 M C 2.213 178.448 176.300 -0.109 0.000 1.065 6 M CA 1.525 56.787 55.300 -0.064 0.000 1.114 6 M CB -1.040 31.514 32.600 -0.077 0.000 1.361 6 M HN 0.132 nan 8.290 nan 0.000 0.408 7 T N 1.532 116.009 114.554 -0.129 0.000 2.674 7 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 7 T C 2.024 176.595 174.700 -0.216 0.000 1.039 7 T CA 1.034 62.993 62.100 -0.235 0.000 1.150 7 T CB -0.278 68.489 68.868 -0.169 0.000 0.864 7 T HN 0.278 nan 8.240 nan 0.000 0.427 8 L N 0.492 121.722 121.223 0.012 0.000 2.046 8 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 8 L C 2.528 179.459 176.870 0.101 0.000 1.077 8 L CA 1.087 56.028 54.840 0.169 0.000 0.747 8 L CB -0.757 41.383 42.059 0.135 0.000 0.896 8 L HN 0.277 nan 8.230 nan 0.000 0.432 9 L N 0.507 121.746 121.223 0.025 0.000 2.083 9 L HA -0.045 4.294 4.340 -0.000 0.000 0.209 9 L C 2.331 179.203 176.870 0.003 0.000 1.083 9 L CA 2.000 56.855 54.840 0.025 0.000 0.752 9 L CB -1.078 40.985 42.059 0.007 0.000 0.899 9 L HN 0.105 nan 8.230 nan 0.000 0.433 10 G N -1.045 107.706 108.800 -0.081 0.000 2.418 10 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 10 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 10 G C 1.395 176.243 174.900 -0.087 0.000 1.158 10 G CA 0.885 45.905 45.100 -0.133 0.000 0.771 10 G HN 0.400 nan 8.290 nan 0.000 0.545 11 F N 0.947 120.890 119.950 -0.011 0.000 2.171 11 F HA 0.032 4.559 4.527 0.001 0.000 0.300 11 F C 2.528 178.288 175.800 -0.067 0.000 1.090 11 F CA 1.228 59.210 58.000 -0.030 0.000 1.293 11 F CB -0.419 38.557 39.000 -0.039 0.000 1.013 11 F HN 0.256 nan 8.300 nan 0.000 0.486 12 E N 0.489 120.766 120.200 0.129 0.000 2.051 12 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 12 E C 2.322 178.928 176.600 0.008 0.000 0.991 12 E CA 1.333 57.737 56.400 0.006 0.000 0.799 12 E CB -0.224 29.511 29.700 0.058 0.000 0.748 12 E HN 0.373 nan 8.360 nan 0.000 0.449 13 I N 0.352 120.973 120.570 0.084 0.000 2.315 13 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 13 I C 2.308 178.462 176.117 0.062 0.000 1.117 13 I CA 0.513 61.885 61.300 0.119 0.000 1.404 13 I CB -0.083 37.960 38.000 0.072 0.000 1.071 13 I HN 0.067 nan 8.210 nan 0.000 0.419 14 V N 1.112 121.034 119.914 0.013 0.000 2.343 14 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 14 V C 2.744 178.767 176.094 -0.117 0.000 1.051 14 V CA 2.028 64.283 62.300 -0.075 0.000 1.036 14 V CB -1.010 30.823 31.823 0.018 0.000 0.654 14 V HN 0.493 nan 8.190 nan 0.000 0.451 15 A N -0.858 121.905 122.820 -0.096 0.000 1.865 15 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 15 A C 2.095 179.609 177.584 -0.118 0.000 1.191 15 A CA 2.067 54.007 52.037 -0.161 0.000 0.623 15 A CB -0.816 18.017 19.000 -0.277 0.000 0.826 15 A HN 0.532 nan 8.150 nan 0.000 0.444 16 Y N -0.145 120.149 120.300 -0.010 0.000 2.145 16 Y HA -0.084 4.466 4.550 -0.001 0.000 0.286 16 Y C 3.006 178.902 175.900 -0.007 0.000 1.145 16 Y CA 0.595 58.695 58.100 -0.001 0.000 1.148 16 Y CB -1.032 37.436 38.460 0.015 0.000 0.981 16 Y HN 0.324 nan 8.280 nan 0.000 0.507 17 A N 0.040 122.947 122.820 0.145 0.000 1.902 17 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 17 A C 2.643 180.243 177.584 0.026 0.000 1.181 17 A CA 1.831 53.917 52.037 0.081 0.000 0.623 17 A CB -1.508 17.533 19.000 0.068 0.000 0.818 17 A HN 0.473 nan 8.150 nan 0.000 0.443 18 G N -0.251 108.502 108.800 -0.079 0.000 2.446 18 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 18 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 18 G C 1.210 176.112 174.900 0.002 0.000 1.168 18 G CA 1.252 46.298 45.100 -0.090 0.000 0.771 18 G HN 0.466 nan 8.290 nan 0.000 0.551 19 D N 0.890 121.304 120.400 0.024 0.000 2.117 19 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 19 D C 2.864 179.199 176.300 0.059 0.000 0.982 19 D CA 1.142 55.169 54.000 0.046 0.000 0.828 19 D CB -0.418 40.422 40.800 0.067 0.000 0.967 19 D HN 0.291 nan 8.370 nan 0.000 0.464 20 A N 1.011 123.875 122.820 0.074 0.000 1.908 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 20 A C 2.209 179.832 177.584 0.064 0.000 1.181 20 A CA 1.696 53.774 52.037 0.068 0.000 0.627 20 A CB -0.494 18.550 19.000 0.075 0.000 0.818 20 A HN 0.119 nan 8.150 nan 0.000 0.445 21 R N -0.191 120.352 120.500 0.071 0.000 2.066 21 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 21 R C 1.955 178.293 176.300 0.064 0.000 1.131 21 R CA 1.636 57.782 56.100 0.077 0.000 0.955 21 R CB -0.216 30.147 30.300 0.105 0.000 0.851 21 R HN 0.492 nan 8.270 nan 0.000 0.432 22 S N 0.944 116.677 115.700 0.055 0.000 2.365 22 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 22 S C 1.660 176.285 174.600 0.041 0.000 1.039 22 S CA 1.745 59.971 58.200 0.044 0.000 1.033 22 S CB -0.121 63.100 63.200 0.035 0.000 0.887 22 S HN 0.201 nan 8.310 nan 0.000 0.447 23 K N 1.336 121.761 120.400 0.041 0.000 2.057 23 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 23 K C 2.166 178.791 176.600 0.042 0.000 1.049 23 K CA 0.644 56.954 56.287 0.038 0.000 0.931 23 K CB -0.148 32.375 32.500 0.038 0.000 0.714 23 K HN 0.123 nan 8.250 nan 0.000 0.440 24 L N 0.740 121.993 121.223 0.051 0.000 2.093 24 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 24 L C 2.189 179.094 176.870 0.059 0.000 1.085 24 L CA 0.938 55.812 54.840 0.058 0.000 0.755 24 L CB -0.315 41.782 42.059 0.063 0.000 0.904 24 L HN 0.192 nan 8.230 nan 0.000 0.435 25 L N -0.593 120.662 121.223 0.054 0.000 2.072 25 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 25 L C 2.566 179.460 176.870 0.040 0.000 1.079 25 L CA 1.171 56.042 54.840 0.052 0.000 0.752 25 L CB -0.449 41.640 42.059 0.049 0.000 0.906 25 L HN 0.317 nan 8.230 nan 0.000 0.436 26 E N 0.522 120.740 120.200 0.031 0.000 2.110 26 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 26 E C 2.194 178.801 176.600 0.011 0.000 0.988 26 E CA 1.115 57.524 56.400 0.016 0.000 0.804 26 E CB 0.063 29.771 29.700 0.015 0.000 0.745 26 E HN 0.454 nan 8.360 nan 0.000 0.458 27 A N 0.800 123.637 122.820 0.028 0.000 1.972 27 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 27 A C 2.131 179.739 177.584 0.039 0.000 1.169 27 A CA 0.877 52.935 52.037 0.035 0.000 0.635 27 A CB -0.474 18.560 19.000 0.056 0.000 0.810 27 A HN 0.285 nan 8.150 nan 0.000 0.446 28 L N -1.155 120.102 121.223 0.056 0.000 2.056 28 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 28 L C 2.579 179.447 176.870 -0.004 0.000 1.078 28 L CA 1.748 56.638 54.840 0.084 0.000 0.749 28 L CB -0.316 41.813 42.059 0.118 0.000 0.901 28 L HN 0.323 nan 8.230 nan 0.000 0.433 29 K N 0.306 120.693 120.400 -0.021 0.000 2.097 29 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 29 K C 2.016 178.533 176.600 -0.138 0.000 1.049 29 K CA 1.423 57.669 56.287 -0.068 0.000 0.933 29 K CB -0.185 32.293 32.500 -0.038 0.000 0.717 29 K HN 0.270 nan 8.250 nan 0.000 0.442 30 A N 0.417 123.166 122.820 -0.118 0.000 1.873 30 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 30 A C 2.352 179.763 177.584 -0.289 0.000 1.186 30 A CA 1.841 53.779 52.037 -0.163 0.000 0.616 30 A CB -1.055 17.887 19.000 -0.096 0.000 0.823 30 A HN 0.397 nan 8.150 nan 0.000 0.442 31 A N -0.407 122.274 122.820 -0.232 0.000 1.972 31 A HA -0.170 4.149 4.320 -0.000 0.000 0.219 31 A C 2.005 179.177 177.584 -0.687 0.000 1.169 31 A CA 1.761 53.629 52.037 -0.282 0.000 0.635 31 A CB -0.528 18.553 19.000 0.135 0.000 0.810 31 A HN 0.690 nan 8.150 nan 0.000 0.446 32 E N 0.080 119.769 120.200 -0.852 0.000 2.153 32 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 32 E C 0.631 176.897 176.600 -0.557 0.000 0.988 32 E CA 1.205 56.951 56.400 -1.091 0.000 0.811 32 E CB -0.094 29.267 29.700 -0.564 0.000 0.746 32 E HN 0.549 nan 8.360 nan 0.000 0.466 33 N N -0.598 117.848 118.700 -0.425 0.000 2.276 33 N HA 0.066 4.806 4.740 -0.000 0.000 0.212 33 N C 0.690 175.968 175.510 -0.388 0.000 1.127 33 N CA 0.810 53.674 53.050 -0.310 0.000 0.834 33 N CB 1.133 39.489 38.487 -0.217 0.000 1.014 33 N HN 0.347 nan 8.380 nan 0.000 0.491 34 G N 0.910 109.324 108.800 -0.644 0.000 2.205 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 34 G C 0.128 174.399 174.900 -1.048 0.000 0.980 34 G CA 0.159 44.680 45.100 -0.965 0.000 0.632 34 G HN 0.370 nan 8.290 nan 0.000 0.533 35 D N 0.548 120.557 120.400 -0.652 0.000 2.671 35 D HA 0.369 5.009 4.640 -0.000 0.000 0.228 35 D C 1.424 177.535 176.300 -0.315 0.000 1.102 35 D CA -0.598 53.179 54.000 -0.372 0.000 1.044 35 D CB -0.667 40.005 40.800 -0.215 0.000 1.113 35 D HN 0.215 nan 8.370 nan 0.000 0.480 36 F N 1.092 121.025 119.950 -0.028 0.000 2.234 36 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 36 F C 1.922 177.720 175.800 -0.004 0.000 1.087 36 F CA -0.419 57.573 58.000 -0.012 0.000 1.340 36 F CB -0.561 38.437 39.000 -0.003 0.000 1.031 36 F HN -0.281 nan 8.300 nan 0.000 0.500 37 A N 1.071 123.973 122.820 0.137 0.000 1.877 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 37 A C 2.263 179.876 177.584 0.049 0.000 1.186 37 A CA 1.028 53.115 52.037 0.083 0.000 0.620 37 A CB -0.376 18.655 19.000 0.052 0.000 0.822 37 A HN 0.271 nan 8.150 nan 0.000 0.443 38 K N 0.350 120.760 120.400 0.017 0.000 2.097 38 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 38 K C 2.059 178.670 176.600 0.018 0.000 1.050 38 K CA 0.533 56.821 56.287 0.003 0.000 0.938 38 K CB -0.026 32.458 32.500 -0.027 0.000 0.718 38 K HN 0.224 nan 8.250 nan 0.000 0.442 39 A N 1.624 124.463 122.820 0.031 0.000 1.877 39 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 39 A C 1.622 179.252 177.584 0.076 0.000 1.186 39 A CA 1.941 54.014 52.037 0.059 0.000 0.620 39 A CB -0.557 18.504 19.000 0.102 0.000 0.822 39 A HN 0.399 nan 8.150 nan 0.000 0.443 40 D N 0.740 121.194 120.400 0.090 0.000 2.097 40 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 40 D C 2.239 178.569 176.300 0.050 0.000 0.989 40 D CA 1.622 55.667 54.000 0.076 0.000 0.827 40 D CB -0.318 40.529 40.800 0.077 0.000 0.966 40 D HN 0.610 nan 8.370 nan 0.000 0.456 41 S N 1.081 116.806 115.700 0.041 0.000 2.368 41 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 41 S C 2.221 176.837 174.600 0.027 0.000 1.030 41 S CA 1.152 59.368 58.200 0.028 0.000 0.999 41 S CB -0.478 62.735 63.200 0.022 0.000 0.844 41 S HN 0.199 nan 8.310 nan 0.000 0.459 42 L N 1.723 122.964 121.223 0.030 0.000 2.079 42 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 42 L C 2.559 179.449 176.870 0.034 0.000 1.081 42 L CA 0.621 55.478 54.840 0.029 0.000 0.752 42 L CB -0.460 41.616 42.059 0.028 0.000 0.896 42 L HN 0.018 nan 8.230 nan 0.000 0.433 43 V N -0.961 118.978 119.914 0.042 0.000 2.343 43 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 43 V C 2.379 178.491 176.094 0.029 0.000 1.051 43 V CA 1.412 63.738 62.300 0.043 0.000 1.036 43 V CB -0.120 31.737 31.823 0.056 0.000 0.654 43 V HN 0.193 nan 8.190 nan 0.000 0.451 44 V N -0.181 119.747 119.914 0.024 0.000 2.343 44 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 44 V C 2.424 178.524 176.094 0.010 0.000 1.051 44 V CA 2.102 64.409 62.300 0.012 0.000 1.036 44 V CB -0.604 31.225 31.823 0.010 0.000 0.654 44 V HN 0.620 nan 8.190 nan 0.000 0.451 45 E N 0.151 120.361 120.200 0.016 0.000 2.085 45 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 45 E C 2.344 178.955 176.600 0.019 0.000 0.994 45 E CA 1.331 57.741 56.400 0.016 0.000 0.801 45 E CB -0.351 29.362 29.700 0.021 0.000 0.743 45 E HN 0.606 nan 8.360 nan 0.000 0.453 46 A N 1.266 124.101 122.820 0.025 0.000 1.908 46 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 46 A C 2.474 180.069 177.584 0.018 0.000 1.181 46 A CA 1.866 53.922 52.037 0.031 0.000 0.627 46 A CB -1.339 17.684 19.000 0.038 0.000 0.818 46 A HN 0.386 nan 8.150 nan 0.000 0.445 47 G N -0.191 108.614 108.800 0.007 0.000 2.469 47 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 47 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 47 G C 1.638 176.522 174.900 -0.026 0.000 1.136 47 G CA 1.210 46.304 45.100 -0.010 0.000 0.759 47 G HN 0.511 nan 8.290 nan 0.000 0.562 48 S N 0.128 115.813 115.700 -0.024 0.000 2.368 48 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 48 S C 2.369 176.922 174.600 -0.078 0.000 1.029 48 S CA 0.824 58.996 58.200 -0.046 0.000 0.988 48 S CB -0.336 62.845 63.200 -0.031 0.000 0.838 48 S HN 0.307 nan 8.310 nan 0.000 0.462 49 C N 1.996 121.273 119.300 -0.038 0.000 2.425 49 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 49 C C 2.771 177.723 174.990 -0.064 0.000 1.280 49 C CA 0.035 59.032 59.018 -0.035 0.000 1.744 49 C CB -1.102 26.691 27.740 0.087 0.000 1.989 49 C HN 0.385 nan 8.230 nan 0.000 0.491 50 I N 1.274 121.833 120.570 -0.018 0.000 2.315 50 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 50 I C 2.766 178.877 176.117 -0.011 0.000 1.117 50 I CA 1.439 62.746 61.300 0.010 0.000 1.404 50 I CB -0.574 37.436 38.000 0.017 0.000 1.071 50 I HN 0.260 nan 8.210 nan 0.000 0.419 51 A N 1.475 124.258 122.820 -0.062 0.000 1.940 51 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 51 A C 1.816 179.349 177.584 -0.085 0.000 1.176 51 A CA 1.233 53.231 52.037 -0.064 0.000 0.631 51 A CB -0.396 18.557 19.000 -0.079 0.000 0.814 51 A HN 0.182 nan 8.150 nan 0.000 0.446 52 E N -1.088 118.973 120.200 -0.232 0.000 2.015 52 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 52 E C 2.674 179.132 176.600 -0.238 0.000 0.991 52 E CA 0.098 56.249 56.400 -0.414 0.000 0.802 52 E CB -0.283 28.749 29.700 -1.114 0.000 0.759 52 E HN 0.367 nan 8.360 nan 0.000 0.447 53 A N 0.822 123.556 122.820 -0.145 0.000 1.940 53 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 53 A C 2.147 179.778 177.584 0.078 0.000 1.176 53 A CA 1.326 53.426 52.037 0.104 0.000 0.631 53 A CB -0.606 18.502 19.000 0.180 0.000 0.814 53 A HN 0.206 nan 8.150 nan 0.000 0.446 54 H N -0.496 118.566 119.070 -0.014 0.000 2.495 54 H HA -0.034 4.522 4.556 0.000 0.000 0.287 54 H C 1.802 177.125 175.328 -0.008 0.000 1.033 54 H CA 0.314 56.359 56.048 -0.005 0.000 1.307 54 H CB 0.041 29.795 29.762 -0.013 0.000 1.401 54 H HN 0.285 nan 8.280 nan 0.000 0.555 55 S N 0.999 116.746 115.700 0.078 0.000 2.404 55 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 55 S C 2.025 176.624 174.600 -0.002 0.000 1.046 55 S CA 2.443 60.670 58.200 0.046 0.000 1.135 55 S CB -0.105 63.104 63.200 0.016 0.000 1.056 55 S HN 0.435 nan 8.310 nan 0.000 0.426 56 S N 1.105 116.796 115.700 -0.015 0.000 2.465 56 S HA -0.234 4.236 4.470 -0.000 0.000 0.241 56 S C 1.792 176.356 174.600 -0.060 0.000 1.000 56 S CA 1.063 59.248 58.200 -0.024 0.000 0.964 56 S CB -0.323 62.873 63.200 -0.006 0.000 0.763 56 S HN 0.466 nan 8.310 nan 0.000 0.512 57 Q N 1.723 121.441 119.800 -0.136 0.000 1.998 57 Q HA -0.141 4.199 4.340 -0.000 0.000 0.209 57 Q C 1.430 177.368 176.000 -0.103 0.000 1.002 57 Q CA 2.665 58.358 55.803 -0.184 0.000 0.858 57 Q CB -0.187 28.286 28.738 -0.442 0.000 0.932 57 Q HN 0.431 nan 8.270 nan 0.000 0.416 58 T N -0.439 114.070 114.554 -0.075 0.000 2.759 58 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 58 T C 1.580 176.272 174.700 -0.013 0.000 1.042 58 T CA 1.132 63.220 62.100 -0.020 0.000 1.140 58 T CB -0.754 68.124 68.868 0.016 0.000 0.864 58 T HN 0.607 nan 8.240 nan 0.000 0.455 59 G N 1.380 110.172 108.800 -0.013 0.000 2.440 59 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 59 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 59 G C 1.574 176.469 174.900 -0.008 0.000 1.154 59 G CA 0.763 45.860 45.100 -0.006 0.000 0.767 59 G HN 0.409 nan 8.290 nan 0.000 0.552 60 M N -0.012 119.579 119.600 -0.015 0.000 2.117 60 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 60 M C 2.620 178.915 176.300 -0.008 0.000 1.065 60 M CA 1.125 56.418 55.300 -0.012 0.000 1.114 60 M CB -0.499 32.090 32.600 -0.019 0.000 1.361 60 M HN 0.154 nan 8.290 nan 0.000 0.408 61 L N -0.203 121.013 121.223 -0.012 0.000 2.046 61 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 61 L C 2.879 179.749 176.870 -0.001 0.000 1.077 61 L CA 1.192 56.029 54.840 -0.005 0.000 0.747 61 L CB -1.038 41.018 42.059 -0.007 0.000 0.896 61 L HN 0.306 nan 8.230 nan 0.000 0.432 62 A N 0.265 123.084 122.820 -0.000 0.000 1.877 62 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 62 A C 2.412 179.998 177.584 0.003 0.000 1.186 62 A CA 1.308 53.346 52.037 0.002 0.000 0.620 62 A CB -0.435 18.567 19.000 0.003 0.000 0.822 62 A HN 0.312 nan 8.150 nan 0.000 0.443 63 R N -0.436 120.066 120.500 0.002 0.000 2.080 63 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 63 R C 2.676 178.979 176.300 0.004 0.000 1.137 63 R CA 0.638 56.740 56.100 0.003 0.000 0.943 63 R CB -0.094 30.208 30.300 0.003 0.000 0.846 63 R HN 0.501 nan 8.270 nan 0.000 0.431 64 E N 0.888 121.091 120.200 0.005 0.000 2.106 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 64 E C 2.367 178.970 176.600 0.005 0.000 0.984 64 E CA 0.501 56.904 56.400 0.006 0.000 0.806 64 E CB 0.109 29.814 29.700 0.008 0.000 0.750 64 E HN 0.251 nan 8.360 nan 0.000 0.458 65 A N 1.357 124.179 122.820 0.004 0.000 1.972 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 65 A C 1.964 179.550 177.584 0.004 0.000 1.169 65 A CA 1.723 53.763 52.037 0.004 0.000 0.635 65 A CB -0.514 18.488 19.000 0.004 0.000 0.810 65 A HN 0.437 nan 8.150 nan 0.000 0.446 66 S N -1.395 114.308 115.700 0.004 0.000 2.650 66 S HA 0.390 4.860 4.470 -0.000 0.000 0.219 66 S C 1.024 175.626 174.600 0.004 0.000 0.960 66 S CA 0.930 59.132 58.200 0.004 0.000 0.925 66 S CB 0.152 63.354 63.200 0.004 0.000 0.775 66 S HN 1.013 nan 8.310 nan 0.000 0.525 67 G N 0.660 109.463 108.800 0.004 0.000 2.159 67 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 67 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 67 G C -0.370 174.533 174.900 0.005 0.000 0.986 67 G CA -0.204 44.899 45.100 0.004 0.000 0.651 67 G HN 0.494 nan 8.290 nan 0.000 0.523 68 E N 0.752 120.955 120.200 0.006 0.000 2.229 68 E HA 0.424 4.774 4.350 -0.000 0.000 0.283 68 E C 0.010 176.615 176.600 0.009 0.000 1.030 68 E CA -0.536 55.868 56.400 0.007 0.000 0.836 68 E CB 0.465 30.169 29.700 0.006 0.000 1.068 68 E HN 0.348 nan 8.360 nan 0.000 0.401 69 E N 5.475 125.681 120.200 0.010 0.000 2.070 69 E HA 0.132 4.482 4.350 -0.000 0.000 0.282 69 E C -0.854 175.756 176.600 0.017 0.000 1.104 69 E CA -0.320 56.088 56.400 0.014 0.000 0.876 69 E CB 0.451 30.159 29.700 0.013 0.000 1.055 69 E HN 0.497 nan 8.360 nan 0.000 0.401 70 L N 7.164 128.400 121.223 0.021 0.000 2.292 70 L HA 0.412 4.752 4.340 -0.000 0.000 0.284 70 L C -1.671 175.222 176.870 0.038 0.000 1.065 70 L CA -2.062 52.792 54.840 0.022 0.000 0.806 70 L CB 0.963 43.033 42.059 0.018 0.000 1.175 70 L HN 0.523 nan 8.230 nan 0.000 0.431 71 P HA -0.040 nan 4.420 nan 0.000 0.271 71 P C -1.158 176.187 177.300 0.076 0.000 1.218 71 P CA -0.215 62.915 63.100 0.050 0.000 0.780 71 P CB 0.588 32.301 31.700 0.021 0.000 0.901 72 Y N 2.509 122.801 120.300 -0.013 0.000 2.319 72 Y HA 0.417 4.967 4.550 -0.000 0.000 0.328 72 Y C 0.048 175.935 175.900 -0.022 0.000 1.133 72 Y CA -0.187 57.904 58.100 -0.016 0.000 1.265 72 Y CB 0.713 39.166 38.460 -0.012 0.000 1.218 72 Y HN 0.342 nan 8.280 nan 0.000 0.508 73 S N 5.319 120.500 115.700 -0.864 0.000 2.677 73 S HA 0.227 4.697 4.470 -0.000 0.000 0.283 73 S C 0.123 174.201 174.600 -0.870 0.000 1.159 73 S CA -0.543 57.224 58.200 -0.721 0.000 1.001 73 S CB 1.373 64.362 63.200 -0.352 0.000 1.032 73 S HN 0.553 nan 8.310 nan 0.000 0.487 74 V N 5.293 124.783 119.914 -0.706 0.000 2.343 74 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 74 V C 2.163 178.127 176.094 -0.216 0.000 1.051 74 V CA 2.321 64.405 62.300 -0.360 0.000 1.036 74 V CB -1.011 30.714 31.823 -0.164 0.000 0.654 74 V HN 0.763 nan 8.190 nan 0.000 0.451 75 T N 0.056 114.448 114.554 -0.269 0.000 2.684 75 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 75 T C 1.902 176.493 174.700 -0.182 0.000 1.036 75 T CA 2.272 64.207 62.100 -0.275 0.000 1.148 75 T CB -0.358 68.155 68.868 -0.592 0.000 0.863 75 T HN 0.384 nan 8.240 nan 0.000 0.436 76 M N 1.140 120.610 119.600 -0.216 0.000 2.117 76 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 76 M C 2.199 178.461 176.300 -0.063 0.000 1.065 76 M CA 1.569 56.788 55.300 -0.135 0.000 1.114 76 M CB -0.720 31.795 32.600 -0.141 0.000 1.361 76 M HN 0.243 nan 8.290 nan 0.000 0.408 77 M N -1.317 118.242 119.600 -0.068 0.000 2.149 77 M HA -0.263 4.217 4.480 -0.000 0.000 0.261 77 M C 2.146 178.485 176.300 0.065 0.000 1.064 77 M CA 2.262 57.576 55.300 0.024 0.000 1.102 77 M CB -0.472 32.177 32.600 0.083 0.000 1.369 77 M HN 0.549 nan 8.290 nan 0.000 0.408 78 H N -0.486 118.569 119.070 -0.026 0.000 2.395 78 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 78 H C 1.841 177.221 175.328 0.087 0.000 1.070 78 H CA 2.124 58.185 56.048 0.022 0.000 1.356 78 H CB -0.532 29.242 29.762 0.021 0.000 1.401 78 H HN 0.458 nan 8.280 nan 0.000 0.524 79 G N -0.070 108.750 108.800 0.033 0.000 2.402 79 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 79 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 79 G C 1.490 176.396 174.900 0.009 0.000 1.162 79 G CA 0.498 45.603 45.100 0.009 0.000 0.777 79 G HN 0.349 nan 8.290 nan 0.000 0.539 80 Q N 0.644 120.442 119.800 -0.003 0.000 2.170 80 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 80 Q C 2.139 178.134 176.000 -0.009 0.000 0.976 80 Q CA 1.167 56.969 55.803 -0.003 0.000 0.858 80 Q CB -0.299 28.437 28.738 -0.003 0.000 0.907 80 Q HN 0.400 nan 8.270 nan 0.000 0.433 81 D N -0.452 119.922 120.400 -0.043 0.000 2.117 81 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 81 D C 1.870 178.095 176.300 -0.124 0.000 0.982 81 D CA 0.870 54.817 54.000 -0.087 0.000 0.828 81 D CB -0.134 40.593 40.800 -0.123 0.000 0.967 81 D HN 0.327 nan 8.370 nan 0.000 0.464 82 H N 0.182 119.147 119.070 -0.175 0.000 2.293 82 H HA -0.092 4.463 4.556 -0.000 0.000 0.300 82 H C 2.225 177.525 175.328 -0.046 0.000 1.082 82 H CA 0.808 56.774 56.048 -0.137 0.000 1.308 82 H CB -0.395 29.258 29.762 -0.182 0.000 1.375 82 H HN 0.095 nan 8.280 nan 0.000 0.495 83 L N 0.573 121.864 121.223 0.114 0.000 1.970 83 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 83 L C 2.336 179.254 176.870 0.079 0.000 1.071 83 L CA 1.642 56.540 54.840 0.096 0.000 0.751 83 L CB -0.651 41.454 42.059 0.077 0.000 0.889 83 L HN 0.123 nan 8.230 nan 0.000 0.432 84 M N -0.645 118.986 119.600 0.051 0.000 2.159 84 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 84 M C 2.284 178.604 176.300 0.033 0.000 1.063 84 M CA 2.147 57.474 55.300 0.045 0.000 1.110 84 M CB -1.956 30.660 32.600 0.027 0.000 1.374 84 M HN 0.620 nan 8.290 nan 0.000 0.411 85 T N -3.111 111.451 114.554 0.012 0.000 2.904 85 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 85 T C 1.789 176.508 174.700 0.032 0.000 1.059 85 T CA 1.763 63.866 62.100 0.005 0.000 1.137 85 T CB -0.773 68.074 68.868 -0.036 0.000 0.879 85 T HN 0.266 nan 8.240 nan 0.000 0.467 86 T N 1.960 116.546 114.554 0.054 0.000 2.857 86 T HA 0.210 4.560 4.350 -0.000 0.000 0.266 86 T C 1.874 176.612 174.700 0.063 0.000 1.048 86 T CA 0.852 62.994 62.100 0.071 0.000 1.139 86 T CB -0.371 68.554 68.868 0.096 0.000 0.874 86 T HN 0.387 nan 8.240 nan 0.000 0.455 87 I N 0.713 121.321 120.570 0.063 0.000 2.315 87 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 87 I C 2.255 178.401 176.117 0.047 0.000 1.117 87 I CA 0.728 62.062 61.300 0.055 0.000 1.404 87 I CB -0.278 37.763 38.000 0.070 0.000 1.071 87 I HN 0.186 nan 8.210 nan 0.000 0.419 88 L N 0.644 121.894 121.223 0.044 0.000 2.046 88 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 88 L C 2.238 179.136 176.870 0.047 0.000 1.077 88 L CA 1.684 56.548 54.840 0.039 0.000 0.747 88 L CB -0.634 41.442 42.059 0.029 0.000 0.896 88 L HN 0.140 nan 8.230 nan 0.000 0.432 89 L N 0.088 121.340 121.223 0.049 0.000 2.012 89 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 89 L C 2.571 179.482 176.870 0.069 0.000 1.073 89 L CA 2.162 57.036 54.840 0.058 0.000 0.748 89 L CB -0.991 41.103 42.059 0.058 0.000 0.891 89 L HN 0.422 nan 8.230 nan 0.000 0.431 90 K N -0.849 119.588 120.400 0.062 0.000 2.063 90 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 90 K C 1.658 178.302 176.600 0.073 0.000 1.048 90 K CA 1.798 58.122 56.287 0.062 0.000 0.928 90 K CB -0.169 32.356 32.500 0.043 0.000 0.713 90 K HN 0.374 nan 8.250 nan 0.000 0.442 91 D N -0.093 120.349 120.400 0.069 0.000 2.263 91 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 91 D C 1.615 178.002 176.300 0.144 0.000 0.971 91 D CA 0.765 54.815 54.000 0.084 0.000 0.867 91 D CB 0.302 41.137 40.800 0.059 0.000 0.929 91 D HN 0.061 nan 8.370 nan 0.000 0.492 92 V N 0.144 120.141 119.914 0.139 0.000 3.263 92 V HA 0.013 4.133 4.120 -0.000 0.000 0.248 92 V C 2.089 178.311 176.094 0.213 0.000 1.145 92 V CA -0.038 62.375 62.300 0.188 0.000 1.107 92 V CB 0.308 32.186 31.823 0.091 0.000 0.797 92 V HN 0.031 nan 8.190 nan 0.000 0.467 93 I N 1.086 121.745 120.570 0.149 0.000 2.181 93 I HA -0.367 3.803 4.170 -0.000 0.000 0.247 93 I C 2.391 178.581 176.117 0.121 0.000 1.081 93 I CA 2.484 63.860 61.300 0.127 0.000 1.340 93 I CB -0.409 37.656 38.000 0.109 0.000 1.036 93 I HN 0.596 nan 8.210 nan 0.000 0.417 94 H N -0.547 118.536 119.070 0.022 0.000 2.352 94 H HA -0.236 4.319 4.556 -0.000 0.000 0.299 94 H C 2.120 177.355 175.328 -0.155 0.000 1.097 94 H CA 2.626 58.616 56.048 -0.098 0.000 1.311 94 H CB -0.360 29.272 29.762 -0.216 0.000 1.377 94 H HN 0.582 nan 8.280 nan 0.000 0.504 95 H N -0.679 118.295 119.070 -0.160 0.000 2.428 95 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 95 H C 2.320 177.554 175.328 -0.156 0.000 1.062 95 H CA 1.238 57.160 56.048 -0.209 0.000 1.350 95 H CB 0.022 29.745 29.762 -0.064 0.000 1.403 95 H HN 0.307 nan 8.280 nan 0.000 0.533 96 L N -0.220 121.017 121.223 0.025 0.000 2.156 96 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 96 L C 1.870 178.769 176.870 0.049 0.000 1.095 96 L CA 0.792 55.629 54.840 -0.006 0.000 0.770 96 L CB -0.175 41.910 42.059 0.044 0.000 0.914 96 L HN 0.307 nan 8.230 nan 0.000 0.439 97 I N -0.872 119.738 120.570 0.066 0.000 2.233 97 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 97 I C 2.629 178.752 176.117 0.009 0.000 1.093 97 I CA 0.902 62.292 61.300 0.150 0.000 1.380 97 I CB -0.293 37.763 38.000 0.094 0.000 1.067 97 I HN 0.214 nan 8.210 nan 0.000 0.413 98 E N 1.093 121.171 120.200 -0.205 0.000 2.058 98 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 98 E C 2.359 178.875 176.600 -0.140 0.000 0.997 98 E CA 1.356 57.601 56.400 -0.257 0.000 0.801 98 E CB -0.248 29.209 29.700 -0.405 0.000 0.746 98 E HN 0.468 nan 8.360 nan 0.000 0.450 99 L N -0.298 120.862 121.223 -0.105 0.000 2.127 99 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 99 L C 2.421 179.274 176.870 -0.029 0.000 1.089 99 L CA 1.012 55.798 54.840 -0.090 0.000 0.757 99 L CB -0.390 41.583 42.059 -0.143 0.000 0.899 99 L HN 0.150 nan 8.230 nan 0.000 0.434 100 Y N -0.206 120.107 120.300 0.022 0.000 2.337 100 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 100 Y C 2.380 178.368 175.900 0.147 0.000 1.123 100 Y CA 0.864 59.045 58.100 0.135 0.000 1.201 100 Y CB -0.097 38.514 38.460 0.250 0.000 1.011 100 Y HN 0.041 nan 8.280 nan 0.000 0.545 101 K N 0.441 120.833 120.400 -0.014 0.000 2.476 101 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 101 K C 0.175 176.643 176.600 -0.220 0.000 1.025 101 K CA 0.110 56.078 56.287 -0.532 0.000 1.138 101 K CB 0.244 32.175 32.500 -0.949 0.000 0.860 101 K HN 0.164 nan 8.250 nan 0.000 0.515 102 R N 0.000 120.467 120.500 -0.056 0.000 2.786 102 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 102 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 102 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535