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 2p22_1_D DATA FIRST_RESID 3 DATA SEQUENCE MNVEELLRRI PLYNKYGKDF PQETVTRFQM PEFKLPALQP TRDLLCPWYE DATA SEQUENCE ECDNITKVCQ LHDSSNKKFD QWYKEQYLS 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.300 176.300 0.001 0.000 1.140 3 M CA 0.000 55.300 55.300 0.001 0.000 0.988 3 M CB 0.000 32.600 32.600 0.000 0.000 1.302 4 N N 1.139 119.840 118.700 0.000 0.000 2.025 4 N HA -0.104 4.636 4.740 0.000 0.000 0.194 4 N C 1.291 176.801 175.510 0.001 0.000 1.044 4 N CA 2.516 55.566 53.050 0.000 0.000 0.851 4 N CB 0.034 38.521 38.487 -0.000 0.000 1.036 4 N HN 0.268 nan 8.380 nan 0.000 0.422 5 V N 0.976 120.890 119.914 0.000 0.000 2.379 5 V HA -0.105 4.015 4.120 0.000 0.000 0.245 5 V C 2.346 178.440 176.094 0.001 0.000 1.044 5 V CA 1.464 63.764 62.300 0.000 0.000 1.036 5 V CB -0.691 31.132 31.823 -0.001 0.000 0.664 5 V HN 0.219 nan 8.190 nan 0.000 0.453 6 E N 0.527 120.728 120.200 0.001 0.000 2.049 6 E HA -0.262 4.088 4.350 0.000 0.000 0.198 6 E C 2.245 178.847 176.600 0.002 0.000 1.007 6 E CA 1.996 58.397 56.400 0.001 0.000 0.809 6 E CB -0.266 29.434 29.700 0.001 0.000 0.749 6 E HN 0.692 nan 8.360 nan 0.000 0.450 7 E N -0.051 120.150 120.200 0.002 0.000 2.023 7 E HA -0.216 4.134 4.350 0.000 0.000 0.196 7 E C 2.257 178.859 176.600 0.004 0.000 1.003 7 E CA 1.190 57.592 56.400 0.003 0.000 0.809 7 E CB -0.293 29.409 29.700 0.002 0.000 0.755 7 E HN 0.284 nan 8.360 nan 0.000 0.449 8 L N 0.765 121.991 121.223 0.004 0.000 1.997 8 L HA -0.276 4.065 4.340 0.000 0.000 0.216 8 L C 2.462 179.336 176.870 0.008 0.000 1.074 8 L CA 1.406 56.249 54.840 0.005 0.000 0.763 8 L CB -0.264 41.797 42.059 0.003 0.000 0.890 8 L HN 0.282 nan 8.230 nan 0.000 0.434 9 L N -0.265 120.961 121.223 0.006 0.000 1.971 9 L HA -0.272 4.068 4.340 0.000 0.000 0.215 9 L C 2.885 179.762 176.870 0.012 0.000 1.072 9 L CA 2.201 57.046 54.840 0.008 0.000 0.758 9 L CB -0.680 41.382 42.059 0.005 0.000 0.889 9 L HN 0.425 nan 8.230 nan 0.000 0.433 10 R N -0.541 119.964 120.500 0.009 0.000 2.189 10 R HA -0.107 4.234 4.340 0.000 0.000 0.218 10 R C 2.065 178.371 176.300 0.010 0.000 1.074 10 R CA 0.742 56.847 56.100 0.008 0.000 0.991 10 R CB -0.314 29.989 30.300 0.005 0.000 0.883 10 R HN 0.086 nan 8.270 nan 0.000 0.457 11 R N 0.850 121.356 120.500 0.010 0.000 2.276 11 R HA 0.280 4.620 4.340 0.000 0.000 0.203 11 R C 0.102 176.413 176.300 0.018 0.000 1.017 11 R CA 0.542 56.649 56.100 0.011 0.000 1.010 11 R CB 0.030 30.336 30.300 0.009 0.000 0.900 11 R HN 0.277 nan 8.270 nan 0.000 0.469 12 I N 2.530 123.115 120.570 0.026 0.000 2.378 12 I HA 0.274 4.444 4.170 0.000 0.000 0.291 12 I C -2.036 174.115 176.117 0.057 0.000 0.992 12 I CA -2.522 58.804 61.300 0.045 0.000 1.154 12 I CB 1.980 40.008 38.000 0.046 0.000 1.315 12 I HN -0.097 nan 8.210 nan 0.000 0.448 13 P HA 0.165 nan 4.420 nan 0.000 0.268 13 P C -0.656 176.715 177.300 0.118 0.000 1.205 13 P CA -0.115 63.009 63.100 0.041 0.000 0.771 13 P CB 0.988 32.669 31.700 -0.031 0.000 0.858 14 L N 2.911 124.165 121.223 0.051 0.000 2.453 14 L HA 0.274 4.614 4.340 0.000 0.000 0.261 14 L C 0.350 177.272 176.870 0.087 0.000 1.179 14 L CA -0.390 54.514 54.840 0.106 0.000 0.813 14 L CB 0.009 42.086 42.059 0.031 0.000 1.110 14 L HN 0.377 nan 8.230 nan 0.000 0.466 15 Y N -0.128 120.141 120.300 -0.052 0.000 2.598 15 Y HA 0.256 4.806 4.550 0.000 0.000 0.340 15 Y C 0.088 175.929 175.900 -0.098 0.000 1.038 15 Y CA -1.090 56.971 58.100 -0.064 0.000 1.100 15 Y CB 1.445 39.872 38.460 -0.055 0.000 1.281 15 Y HN 0.465 nan 8.280 nan 0.000 0.488 16 N N 1.322 120.038 118.700 0.027 0.000 2.420 16 N HA 0.125 4.865 4.740 0.000 0.000 0.249 16 N C 0.968 176.430 175.510 -0.080 0.000 1.033 16 N CA -0.187 52.796 53.050 -0.112 0.000 0.944 16 N CB 0.684 39.014 38.487 -0.261 0.000 1.113 16 N HN 0.654 nan 8.380 nan 0.000 0.502 17 K N 2.959 123.266 120.400 -0.156 0.000 2.081 17 K HA -0.282 4.038 4.320 0.000 0.000 0.222 17 K C -0.425 175.977 176.600 -0.329 0.000 1.055 17 K CA 1.667 57.767 56.287 -0.312 0.000 0.954 17 K CB -0.241 31.923 32.500 -0.561 0.000 0.732 17 K HN 0.613 nan 8.250 nan 0.000 0.458 18 Y N 0.390 120.674 120.300 -0.027 0.000 2.359 18 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 18 Y C 1.373 177.309 175.900 0.059 0.000 1.058 18 Y CA -0.430 57.699 58.100 0.049 0.000 1.244 18 Y CB 1.104 39.653 38.460 0.148 0.000 1.187 18 Y HN 0.168 nan 8.280 nan 0.000 0.510 19 G N 3.224 112.137 108.800 0.188 0.000 2.632 19 G HA2 -0.140 3.820 3.960 0.000 0.000 0.183 19 G HA3 -0.140 3.820 3.960 0.000 0.000 0.183 19 G C 0.967 175.975 174.900 0.179 0.000 1.592 19 G CA 0.088 45.280 45.100 0.153 0.000 0.880 19 G HN 0.765 nan 8.290 nan 0.000 0.399 20 K N 0.261 120.746 120.400 0.142 0.000 2.525 20 K HA 0.110 4.430 4.320 0.000 0.000 0.192 20 K C 1.164 177.847 176.600 0.138 0.000 1.029 20 K CA 0.988 57.351 56.287 0.127 0.000 1.029 20 K CB 0.216 32.767 32.500 0.086 0.000 0.814 20 K HN 0.139 nan 8.250 nan 0.000 0.503 21 D N 0.642 121.149 120.400 0.179 0.000 2.312 21 D HA -0.036 4.604 4.640 0.000 0.000 0.211 21 D C -0.389 176.000 176.300 0.148 0.000 0.964 21 D CA 0.463 54.555 54.000 0.154 0.000 0.877 21 D CB 0.036 40.954 40.800 0.196 0.000 0.924 21 D HN 0.112 nan 8.370 nan 0.000 0.515 22 F N 2.927 122.902 119.950 0.042 0.000 2.467 22 F HA 0.197 4.724 4.527 0.000 0.000 0.362 22 F C -1.729 174.064 175.800 -0.012 0.000 1.090 22 F CA -2.413 55.581 58.000 -0.010 0.000 1.202 22 F CB 0.647 39.682 39.000 0.058 0.000 1.113 22 F HN -0.168 nan 8.300 nan 0.000 0.541 23 P HA 0.095 nan 4.420 nan 0.000 0.271 23 P C -1.432 175.747 177.300 -0.203 0.000 1.216 23 P CA -0.147 62.781 63.100 -0.287 0.000 0.776 23 P CB 1.103 32.592 31.700 -0.352 0.000 0.881 24 Q N 0.910 120.663 119.800 -0.078 0.000 2.421 24 Q HA 0.275 4.615 4.340 0.000 0.000 0.280 24 Q C -0.453 175.533 176.000 -0.023 0.000 1.085 24 Q CA -0.723 55.069 55.803 -0.019 0.000 0.807 24 Q CB 1.693 30.452 28.738 0.035 0.000 1.405 24 Q HN 0.474 nan 8.270 nan 0.000 0.419 25 E N 1.635 121.830 120.200 -0.009 0.000 1.774 25 E HA 0.027 4.377 4.350 0.000 0.000 0.265 25 E C 0.442 177.043 176.600 0.002 0.000 1.207 25 E CA 0.140 56.536 56.400 -0.007 0.000 1.054 25 E CB 0.021 29.721 29.700 -0.000 0.000 1.074 25 E HN 0.581 nan 8.360 nan 0.000 0.433 26 T N -2.218 112.336 114.554 -0.001 0.000 3.129 26 T HA 0.064 4.414 4.350 0.000 0.000 0.251 26 T C 0.699 175.405 174.700 0.009 0.000 1.117 26 T CA -0.206 61.898 62.100 0.006 0.000 1.034 26 T CB 0.209 69.079 68.868 0.004 0.000 0.968 26 T HN 0.001 nan 8.240 nan 0.000 0.526 27 V N 2.232 122.151 119.914 0.009 0.000 2.459 27 V HA 0.471 4.591 4.120 0.000 0.000 0.295 27 V C 0.114 176.223 176.094 0.026 0.000 1.029 27 V CA -0.846 61.464 62.300 0.018 0.000 0.874 27 V CB 1.629 33.459 31.823 0.012 0.000 0.985 27 V HN 0.353 nan 8.190 nan 0.000 0.438 28 T N 3.719 118.298 114.554 0.041 0.000 2.929 28 T HA 0.415 4.765 4.350 0.000 0.000 0.284 28 T C 0.135 174.876 174.700 0.068 0.000 1.014 28 T CA -0.652 61.474 62.100 0.044 0.000 1.051 28 T CB 1.117 70.008 68.868 0.040 0.000 1.028 28 T HN 0.623 nan 8.240 nan 0.000 0.485 29 R N 1.523 122.054 120.500 0.053 0.000 2.404 29 R HA 0.128 4.468 4.340 0.000 0.000 0.315 29 R C -0.868 175.489 176.300 0.096 0.000 1.032 29 R CA -0.263 55.879 56.100 0.070 0.000 0.992 29 R CB -0.142 30.179 30.300 0.034 0.000 0.959 29 R HN 0.581 nan 8.270 nan 0.000 0.428 30 F N 6.205 126.152 119.950 -0.004 0.000 2.405 30 F HA 0.104 4.631 4.527 0.000 0.000 0.358 30 F C -0.037 175.760 175.800 -0.004 0.000 1.151 30 F CA -0.394 57.604 58.000 -0.003 0.000 1.161 30 F CB 0.577 39.578 39.000 0.003 0.000 1.245 30 F HN 0.473 nan 8.300 nan 0.000 0.545 31 Q N 6.399 125.981 119.800 -0.364 0.000 2.295 31 Q HA 0.221 4.561 4.340 0.000 0.000 0.259 31 Q C -0.105 175.637 176.000 -0.429 0.000 0.976 31 Q CA -0.661 54.977 55.803 -0.275 0.000 0.923 31 Q CB 1.510 30.125 28.738 -0.205 0.000 1.185 31 Q HN 0.826 nan 8.270 nan 0.000 0.410 32 M N 4.911 124.418 119.600 -0.154 0.000 2.239 32 M HA 0.217 4.697 4.480 0.000 0.000 0.348 32 M C -1.949 174.230 176.300 -0.200 0.000 1.239 32 M CA -1.344 53.911 55.300 -0.073 0.000 1.114 32 M CB 0.728 33.386 32.600 0.098 0.000 1.641 32 M HN 0.676 nan 8.290 nan 0.000 0.453 33 P HA 0.184 nan 4.420 nan 0.000 0.277 33 P C -1.494 175.440 177.300 -0.610 0.000 1.271 33 P CA -0.319 62.514 63.100 -0.445 0.000 0.795 33 P CB 0.481 31.885 31.700 -0.494 0.000 1.101 34 E N -0.011 119.889 120.200 -0.500 0.000 2.259 34 E HA 0.354 4.704 4.350 0.000 0.000 0.281 34 E C -1.471 174.840 176.600 -0.482 0.000 1.027 34 E CA -0.144 56.036 56.400 -0.367 0.000 0.838 34 E CB -0.107 29.484 29.700 -0.182 0.000 1.066 34 E HN 0.238 nan 8.360 nan 0.000 0.401 35 F N 3.764 123.716 119.950 0.002 0.000 2.467 35 F HA 0.461 4.988 4.527 0.000 0.000 0.336 35 F C 0.030 175.832 175.800 0.003 0.000 1.123 35 F CA -0.990 57.013 58.000 0.005 0.000 0.964 35 F CB 1.755 40.761 39.000 0.010 0.000 1.136 35 F HN 0.187 nan 8.300 nan 0.000 0.447 36 K N 5.430 125.952 120.400 0.203 0.000 2.545 36 K HA 0.533 4.853 4.320 0.000 0.000 0.252 36 K C -1.380 175.273 176.600 0.089 0.000 0.948 36 K CA -0.613 55.739 56.287 0.110 0.000 0.827 36 K CB 2.385 34.923 32.500 0.064 0.000 1.128 36 K HN 0.526 nan 8.250 nan 0.000 0.429 37 L N 4.648 125.909 121.223 0.063 0.000 2.264 37 L HA 0.406 4.747 4.340 0.000 0.000 0.289 37 L C -1.418 175.469 176.870 0.029 0.000 1.044 37 L CA -2.002 52.861 54.840 0.039 0.000 0.807 37 L CB 0.388 42.461 42.059 0.023 0.000 1.192 37 L HN 0.482 nan 8.230 nan 0.000 0.425 38 P HA 0.106 nan 4.420 nan 0.000 0.267 38 P C -0.599 176.710 177.300 0.014 0.000 1.201 38 P CA -0.412 62.699 63.100 0.018 0.000 0.775 38 P CB 0.906 32.615 31.700 0.015 0.000 0.854 39 A N 2.198 125.026 122.820 0.014 0.000 2.363 39 A HA 0.391 4.711 4.320 0.000 0.000 0.270 39 A C 1.077 178.667 177.584 0.011 0.000 1.121 39 A CA -0.558 51.487 52.037 0.013 0.000 0.800 39 A CB -0.014 18.995 19.000 0.014 0.000 1.052 39 A HN 0.629 nan 8.150 nan 0.000 0.493 40 L N 0.691 121.920 121.223 0.009 0.000 2.624 40 L HA 0.058 4.398 4.340 0.000 0.000 0.222 40 L C 2.273 179.149 176.870 0.010 0.000 1.046 40 L CA 0.278 55.123 54.840 0.008 0.000 0.872 40 L CB -0.629 41.432 42.059 0.003 0.000 1.190 40 L HN 0.795 nan 8.230 nan 0.000 0.487 41 Q N 1.514 121.321 119.800 0.011 0.000 2.077 41 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 41 Q C -0.700 175.312 176.000 0.019 0.000 0.989 41 Q CA 2.410 58.221 55.803 0.013 0.000 0.853 41 Q CB -1.218 27.526 28.738 0.011 0.000 0.907 41 Q HN 0.224 nan 8.270 nan 0.000 0.418 42 P HA -0.124 nan 4.420 nan 0.000 0.214 42 P C 1.127 178.450 177.300 0.037 0.000 1.163 42 P CA 2.111 65.228 63.100 0.028 0.000 0.889 42 P CB -0.247 31.469 31.700 0.026 0.000 0.790 43 T N -0.639 113.934 114.554 0.032 0.000 2.788 43 T HA -0.136 4.214 4.350 0.000 0.000 0.268 43 T C 1.873 176.597 174.700 0.040 0.000 1.044 43 T CA 1.012 63.134 62.100 0.036 0.000 1.139 43 T CB -0.479 68.400 68.868 0.019 0.000 0.867 43 T HN 0.028 nan 8.240 nan 0.000 0.454 44 R N 1.176 121.693 120.500 0.029 0.000 2.091 44 R HA -0.100 4.240 4.340 0.000 0.000 0.238 44 R C 1.959 178.284 176.300 0.042 0.000 1.136 44 R CA 1.461 57.576 56.100 0.026 0.000 0.959 44 R CB -0.592 29.716 30.300 0.013 0.000 0.856 44 R HN 0.467 nan 8.270 nan 0.000 0.437 45 D N 0.524 120.951 120.400 0.046 0.000 2.149 45 D HA -0.130 4.510 4.640 0.000 0.000 0.201 45 D C 1.773 178.126 176.300 0.089 0.000 0.972 45 D CA 0.474 54.507 54.000 0.056 0.000 0.835 45 D CB -0.249 40.577 40.800 0.043 0.000 0.966 45 D HN 0.054 nan 8.370 nan 0.000 0.476 46 L N 0.467 121.754 121.223 0.106 0.000 2.450 46 L HA -0.055 4.285 4.340 0.000 0.000 0.224 46 L C 1.684 178.728 176.870 0.290 0.000 1.149 46 L CA 0.865 55.810 54.840 0.176 0.000 0.816 46 L CB -0.294 41.865 42.059 0.166 0.000 0.932 46 L HN -0.063 nan 8.230 nan 0.000 0.449 47 L N -1.703 119.640 121.223 0.201 0.000 2.102 47 L HA -0.090 4.250 4.340 0.000 0.000 0.202 47 L C 2.534 179.566 176.870 0.269 0.000 1.076 47 L CA 1.390 56.365 54.840 0.224 0.000 0.761 47 L CB -0.833 41.289 42.059 0.105 0.000 0.921 47 L HN 0.294 nan 8.230 nan 0.000 0.444 48 C N 0.781 120.189 119.300 0.180 0.000 2.336 48 C HA -0.219 4.241 4.460 0.000 0.000 0.272 48 C C 0.184 175.303 174.990 0.215 0.000 1.160 48 C CA 1.583 60.711 59.018 0.182 0.000 1.783 48 C CB -2.208 25.597 27.740 0.109 0.000 2.050 48 C HN 0.435 nan 8.230 nan 0.000 0.443 49 P HA -0.172 nan 4.420 nan 0.000 0.216 49 P C 1.239 178.561 177.300 0.038 0.000 1.150 49 P CA 1.850 64.969 63.100 0.032 0.000 0.837 49 P CB -0.315 31.345 31.700 -0.067 0.000 0.786 50 W N -0.937 120.401 121.300 0.063 0.000 2.388 50 W HA -0.150 4.510 4.660 0.000 0.000 0.294 50 W C 2.817 179.374 176.519 0.064 0.000 1.212 50 W CA 0.627 58.003 57.345 0.051 0.000 1.271 50 W CB -1.181 28.312 29.460 0.054 0.000 1.126 50 W HN -0.022 nan 8.180 nan 0.000 0.535 51 Y N 1.551 122.000 120.300 0.248 0.000 2.133 51 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 51 Y C 2.071 178.028 175.900 0.094 0.000 1.134 51 Y CA 2.238 60.423 58.100 0.142 0.000 1.133 51 Y CB -0.725 37.794 38.460 0.097 0.000 0.987 51 Y HN -0.010 nan 8.280 nan 0.000 0.502 52 E N 0.180 120.394 120.200 0.023 0.000 2.118 52 E HA -0.284 4.066 4.350 0.000 0.000 0.195 52 E C 2.106 178.630 176.600 -0.126 0.000 0.992 52 E CA 1.389 57.737 56.400 -0.087 0.000 0.804 52 E CB -0.242 29.481 29.700 0.038 0.000 0.741 52 E HN 0.696 nan 8.360 nan 0.000 0.458 53 E N 0.618 120.770 120.200 -0.079 0.000 2.038 53 E HA -0.230 4.120 4.350 0.000 0.000 0.195 53 E C 2.044 178.592 176.600 -0.086 0.000 1.000 53 E CA 1.734 58.081 56.400 -0.088 0.000 0.803 53 E CB -0.139 29.501 29.700 -0.100 0.000 0.750 53 E HN 0.262 nan 8.360 nan 0.000 0.448 54 C N 1.376 120.628 119.300 -0.081 0.000 2.413 54 C HA -0.150 4.310 4.460 0.000 0.000 0.276 54 C C 2.470 177.365 174.990 -0.159 0.000 1.248 54 C CA 0.951 59.913 59.018 -0.094 0.000 1.742 54 C CB -1.011 26.682 27.740 -0.078 0.000 2.017 54 C HN 0.611 nan 8.230 nan 0.000 0.481 55 D N 0.536 120.765 120.400 -0.285 0.000 2.117 55 D HA -0.116 4.524 4.640 0.000 0.000 0.197 55 D C 1.740 177.964 176.300 -0.127 0.000 0.987 55 D CA 1.191 55.041 54.000 -0.251 0.000 0.829 55 D CB -0.319 40.257 40.800 -0.373 0.000 0.961 55 D HN 0.473 nan 8.370 nan 0.000 0.460 56 N N 0.711 119.347 118.700 -0.108 0.000 2.188 56 N HA -0.103 4.637 4.740 0.000 0.000 0.184 56 N C 1.982 177.461 175.510 -0.052 0.000 1.018 56 N CA 0.327 53.338 53.050 -0.066 0.000 0.858 56 N CB -0.205 38.246 38.487 -0.060 0.000 0.989 56 N HN 0.303 nan 8.380 nan 0.000 0.426 57 I N 1.445 121.981 120.570 -0.058 0.000 2.226 57 I HA -0.196 3.974 4.170 0.000 0.000 0.245 57 I C 2.011 178.106 176.117 -0.035 0.000 1.100 57 I CA 1.137 62.411 61.300 -0.044 0.000 1.374 57 I CB -1.547 36.429 38.000 -0.040 0.000 1.057 57 I HN 0.108 nan 8.210 nan 0.000 0.413 58 T N 1.326 115.855 114.554 -0.041 0.000 2.580 58 T HA -0.241 4.109 4.350 0.000 0.000 0.265 58 T C 1.949 176.641 174.700 -0.013 0.000 1.063 58 T CA 1.766 63.850 62.100 -0.027 0.000 1.170 58 T CB -0.256 68.589 68.868 -0.037 0.000 0.863 58 T HN 0.277 nan 8.240 nan 0.000 0.418 59 K N 0.380 120.769 120.400 -0.018 0.000 2.173 59 K HA -0.100 4.220 4.320 0.000 0.000 0.207 59 K C 2.218 178.822 176.600 0.007 0.000 1.046 59 K CA 1.020 57.304 56.287 -0.004 0.000 0.929 59 K CB -0.443 32.051 32.500 -0.010 0.000 0.720 59 K HN 0.156 nan 8.250 nan 0.000 0.453 60 V N 0.460 120.373 119.914 -0.001 0.000 2.427 60 V HA -0.285 3.835 4.120 0.000 0.000 0.248 60 V C 2.263 178.379 176.094 0.036 0.000 1.051 60 V CA 1.481 63.786 62.300 0.009 0.000 1.048 60 V CB -0.356 31.459 31.823 -0.013 0.000 0.666 60 V HN 0.456 nan 8.190 nan 0.000 0.456 61 C N -0.433 118.880 119.300 0.022 0.000 2.457 61 C HA -0.129 4.331 4.460 0.000 0.000 0.278 61 C C 2.800 177.844 174.990 0.089 0.000 1.309 61 C CA 0.675 59.721 59.018 0.047 0.000 1.735 61 C CB -0.973 26.776 27.740 0.015 0.000 1.992 61 C HN 0.609 nan 8.230 nan 0.000 0.493 62 Q N 0.034 119.866 119.800 0.054 0.000 2.079 62 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 62 Q C 2.208 178.239 176.000 0.052 0.000 0.974 62 Q CA 1.040 56.872 55.803 0.048 0.000 0.840 62 Q CB -0.348 28.408 28.738 0.030 0.000 0.898 62 Q HN 0.488 nan 8.270 nan 0.000 0.430 63 L N 0.813 122.067 121.223 0.053 0.000 1.989 63 L HA -0.243 4.097 4.340 0.000 0.000 0.211 63 L C 2.499 179.404 176.870 0.058 0.000 1.071 63 L CA 1.980 56.848 54.840 0.047 0.000 0.749 63 L CB -0.845 41.241 42.059 0.044 0.000 0.890 63 L HN 0.370 nan 8.230 nan 0.000 0.431 64 H N -0.741 118.327 119.070 -0.004 0.000 2.290 64 H HA -0.172 4.384 4.556 0.000 0.000 0.298 64 H C 1.573 176.900 175.328 -0.002 0.000 1.087 64 H CA 2.098 58.142 56.048 -0.007 0.000 1.291 64 H CB 0.070 29.826 29.762 -0.011 0.000 1.369 64 H HN 0.382 nan 8.280 nan 0.000 0.492 65 D N 0.067 120.502 120.400 0.058 0.000 2.219 65 D HA -0.068 4.572 4.640 0.000 0.000 0.205 65 D C 1.990 178.267 176.300 -0.039 0.000 0.970 65 D CA 0.713 54.712 54.000 -0.002 0.000 0.851 65 D CB -0.170 40.681 40.800 0.086 0.000 0.943 65 D HN 0.254 nan 8.370 nan 0.000 0.488 66 S N 0.039 115.730 115.700 -0.014 0.000 2.603 66 S HA -0.002 4.468 4.470 0.000 0.000 0.229 66 S C 1.931 176.526 174.600 -0.009 0.000 0.972 66 S CA 0.044 58.243 58.200 -0.000 0.000 0.935 66 S CB 0.103 63.312 63.200 0.016 0.000 0.769 66 S HN 0.121 nan 8.310 nan 0.000 0.536 67 S N 2.310 117.972 115.700 -0.063 0.000 2.406 67 S HA -0.070 4.400 4.470 0.000 0.000 0.228 67 S C 1.836 176.445 174.600 0.014 0.000 1.020 67 S CA 0.829 58.999 58.200 -0.050 0.000 0.965 67 S CB -0.327 62.786 63.200 -0.145 0.000 0.798 67 S HN 0.635 nan 8.310 nan 0.000 0.488 68 N N 1.656 120.353 118.700 -0.004 0.000 2.120 68 N HA -0.090 4.650 4.740 0.000 0.000 0.188 68 N C 1.618 177.227 175.510 0.165 0.000 1.024 68 N CA 1.217 54.308 53.050 0.069 0.000 0.852 68 N CB -0.049 38.448 38.487 0.017 0.000 1.003 68 N HN 0.049 nan 8.380 nan 0.000 0.424 69 K N 0.745 121.208 120.400 0.104 0.000 2.025 69 K HA -0.118 4.202 4.320 0.000 0.000 0.207 69 K C 1.916 178.593 176.600 0.129 0.000 1.049 69 K CA 0.950 57.300 56.287 0.105 0.000 0.933 69 K CB -0.492 32.048 32.500 0.066 0.000 0.714 69 K HN 0.195 nan 8.250 nan 0.000 0.438 70 K N 0.796 121.273 120.400 0.127 0.000 2.103 70 K HA -0.155 4.165 4.320 0.000 0.000 0.207 70 K C 1.975 178.709 176.600 0.223 0.000 1.048 70 K CA 1.117 57.488 56.287 0.140 0.000 0.930 70 K CB -0.494 32.070 32.500 0.107 0.000 0.716 70 K HN 0.061 nan 8.250 nan 0.000 0.444 71 F N 1.436 121.461 119.950 0.124 0.000 2.102 71 F HA -0.162 4.365 4.527 0.000 0.000 0.298 71 F C 1.659 177.650 175.800 0.319 0.000 1.105 71 F CA 1.846 59.979 58.000 0.221 0.000 1.239 71 F CB -0.376 38.692 39.000 0.112 0.000 0.991 71 F HN 0.108 nan 8.300 nan 0.000 0.474 72 D N 0.145 120.582 120.400 0.063 0.000 2.123 72 D HA -0.203 4.437 4.640 0.000 0.000 0.196 72 D C 2.172 178.475 176.300 0.005 0.000 0.992 72 D CA 1.579 55.575 54.000 -0.006 0.000 0.833 72 D CB -0.340 40.517 40.800 0.096 0.000 0.954 72 D HN 0.526 nan 8.370 nan 0.000 0.455 73 Q N -0.491 119.338 119.800 0.049 0.000 2.030 73 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 73 Q C 2.146 178.147 176.000 0.001 0.000 0.986 73 Q CA 1.441 57.263 55.803 0.032 0.000 0.843 73 Q CB -0.355 28.421 28.738 0.064 0.000 0.904 73 Q HN 0.395 nan 8.270 nan 0.000 0.420 74 W N 0.737 121.988 121.300 -0.083 0.000 2.355 74 W HA -0.273 4.388 4.660 0.000 0.000 0.309 74 W C 2.084 178.527 176.519 -0.126 0.000 1.206 74 W CA 1.448 58.739 57.345 -0.090 0.000 1.284 74 W CB -0.564 28.867 29.460 -0.047 0.000 1.145 74 W HN 0.186 nan 8.180 nan 0.000 0.502 75 Y N 1.937 121.882 120.300 -0.591 0.000 2.315 75 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 75 Y C 2.545 178.156 175.900 -0.482 0.000 1.154 75 Y CA 2.622 60.271 58.100 -0.751 0.000 1.229 75 Y CB -0.702 37.297 38.460 -0.768 0.000 0.980 75 Y HN 0.105 nan 8.280 nan 0.000 0.540 76 K N 0.311 120.497 120.400 -0.357 0.000 1.974 76 K HA -0.249 4.071 4.320 0.000 0.000 0.211 76 K C 2.139 178.500 176.600 -0.400 0.000 1.039 76 K CA 1.629 57.726 56.287 -0.317 0.000 0.947 76 K CB -0.459 31.946 32.500 -0.158 0.000 0.735 76 K HN 0.198 nan 8.250 nan 0.000 0.441 77 E N 0.641 120.623 120.200 -0.363 0.000 2.187 77 E HA -0.244 4.106 4.350 0.000 0.000 0.199 77 E C 2.080 178.376 176.600 -0.508 0.000 1.004 77 E CA 1.687 57.877 56.400 -0.350 0.000 0.813 77 E CB -0.009 29.530 29.700 -0.268 0.000 0.736 77 E HN 0.351 nan 8.360 nan 0.000 0.468 78 Q N -1.084 118.225 119.800 -0.817 0.000 2.049 78 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 78 Q C 0.349 175.617 176.000 -1.221 0.000 0.971 78 Q CA 1.169 56.276 55.803 -1.160 0.000 0.833 78 Q CB 0.190 27.840 28.738 -1.813 0.000 0.896 78 Q HN 0.475 nan 8.270 nan 0.000 0.434 79 Y N -0.166 119.787 120.300 -0.579 0.000 2.470 79 Y HA 0.487 5.037 4.550 0.000 0.000 0.352 79 Y C 0.019 175.675 175.900 -0.407 0.000 0.967 79 Y CA -0.290 57.532 58.100 -0.464 0.000 1.121 79 Y CB 0.511 38.651 38.460 -0.533 0.000 1.149 79 Y HN -0.116 nan 8.280 nan 0.000 0.641 80 L N -1.433 119.649 121.223 -0.235 0.000 2.995 80 L HA 0.351 4.691 4.340 0.000 0.000 0.281 80 L C -0.053 176.729 176.870 -0.146 0.000 1.010 80 L CA -1.148 53.588 54.840 -0.173 0.000 1.019 80 L CB 1.292 43.240 42.059 -0.186 0.000 1.601 80 L HN 0.129 nan 8.230 nan 0.000 0.360 81 S N 0.000 115.633 115.700 -0.111 0.000 2.498 81 S HA 0.000 4.470 4.470 0.000 0.000 0.327 81 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 81 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517