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 2a5w_1_C DATA FIRST_RESID 2 DATA SEQUENCE PELEVKGKKL RLDEDGFLQD WEEWDEEVAE ALAKDTRFSP QPIELTEEHW DATA SEQUENCE KIIRYLRDYF IKYGVAPPVR MLVKHcKKEV RPDcNLQYIY KLFPQGPAKD DATA SEQUENCE ACRIAGLPKP TGCV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.361 177.300 0.101 0.000 1.155 2 P CA 0.000 63.181 63.100 0.134 0.000 0.800 2 P CB 0.000 31.857 31.700 0.261 0.000 0.726 3 E N -0.214 120.046 120.200 0.099 0.000 2.433 3 E HA 0.724 5.074 4.350 0.000 0.000 0.273 3 E C -1.604 175.043 176.600 0.078 0.000 0.950 3 E CA -1.147 55.295 56.400 0.072 0.000 0.796 3 E CB 2.211 31.940 29.700 0.048 0.000 1.330 3 E HN 0.266 nan 8.360 nan 0.000 0.455 4 L N 1.310 122.566 121.223 0.055 0.000 2.376 4 L HA 0.383 4.723 4.340 0.000 0.000 0.275 4 L C -1.111 175.776 176.870 0.028 0.000 0.987 4 L CA -0.508 54.361 54.840 0.049 0.000 0.828 4 L CB 1.795 43.879 42.059 0.042 0.000 1.249 4 L HN 0.706 nan 8.230 nan 0.000 0.409 5 E N 3.776 123.990 120.200 0.023 0.000 2.152 5 E HA 0.498 4.848 4.350 0.000 0.000 0.285 5 E C -1.590 175.011 176.600 0.001 0.000 1.043 5 E CA -0.139 56.267 56.400 0.010 0.000 0.839 5 E CB 0.820 30.525 29.700 0.009 0.000 1.069 5 E HN 0.383 nan 8.360 nan 0.000 0.399 6 V N 6.637 126.547 119.914 -0.007 0.000 2.439 6 V HA 0.256 4.376 4.120 0.000 0.000 0.277 6 V C -0.015 176.066 176.094 -0.023 0.000 1.008 6 V CA -0.817 61.471 62.300 -0.020 0.000 0.846 6 V CB 0.924 32.727 31.823 -0.033 0.000 1.031 6 V HN 0.936 nan 8.190 nan 0.000 0.441 7 K N 2.909 123.297 120.400 -0.021 0.000 3.467 7 K HA -0.205 4.115 4.320 0.000 0.000 0.309 7 K C 1.125 177.716 176.600 -0.016 0.000 1.350 7 K CA 0.815 57.089 56.287 -0.021 0.000 0.934 7 K CB -1.480 31.002 32.500 -0.029 0.000 1.312 7 K HN 1.562 nan 8.250 nan 0.000 0.461 8 G N 0.356 109.149 108.800 -0.011 0.000 2.194 8 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 8 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 8 G C -0.230 174.666 174.900 -0.007 0.000 0.987 8 G CA 0.507 45.602 45.100 -0.008 0.000 0.635 8 G HN 0.296 nan 8.290 nan 0.000 0.520 9 K N 0.842 121.237 120.400 -0.010 0.000 2.183 9 K HA 0.615 4.935 4.320 0.000 0.000 0.274 9 K C -0.216 176.383 176.600 -0.003 0.000 1.009 9 K CA -0.518 55.764 56.287 -0.008 0.000 0.888 9 K CB 1.596 34.089 32.500 -0.013 0.000 1.078 9 K HN 0.114 nan 8.250 nan 0.000 0.459 10 K N 3.362 123.763 120.400 0.002 0.000 2.234 10 K HA 0.328 4.648 4.320 0.000 0.000 0.277 10 K C -0.655 175.952 176.600 0.012 0.000 1.038 10 K CA -0.392 55.900 56.287 0.009 0.000 0.888 10 K CB 0.787 33.295 32.500 0.012 0.000 1.091 10 K HN 0.360 nan 8.250 nan 0.000 0.467 11 L N 3.910 125.143 121.223 0.016 0.000 2.307 11 L HA 0.483 4.823 4.340 0.000 0.000 0.284 11 L C 0.104 176.991 176.870 0.028 0.000 1.023 11 L CA -1.065 53.786 54.840 0.020 0.000 0.810 11 L CB 1.448 43.520 42.059 0.021 0.000 1.231 11 L HN 0.452 nan 8.230 nan 0.000 0.423 12 R N 3.274 123.791 120.500 0.028 0.000 2.438 12 R HA 0.550 4.890 4.340 0.000 0.000 0.287 12 R C -0.796 175.523 176.300 0.032 0.000 1.077 12 R CA -0.268 55.852 56.100 0.033 0.000 1.034 12 R CB 0.579 30.897 30.300 0.031 0.000 0.993 12 R HN 0.463 nan 8.270 nan 0.000 0.459 13 L N 1.888 123.128 121.223 0.027 0.000 2.322 13 L HA 0.354 4.694 4.340 0.000 0.000 0.269 13 L C 0.176 177.052 176.870 0.009 0.000 1.012 13 L CA -1.262 53.575 54.840 -0.004 0.000 0.815 13 L CB 1.466 43.483 42.059 -0.071 0.000 1.295 13 L HN 0.684 nan 8.230 nan 0.000 0.438 14 D N -0.419 119.986 120.400 0.009 0.000 2.414 14 D HA -0.031 4.609 4.640 0.000 0.000 0.251 14 D C 0.842 177.156 176.300 0.022 0.000 1.252 14 D CA -0.425 53.591 54.000 0.026 0.000 0.999 14 D CB 0.450 41.270 40.800 0.033 0.000 1.093 14 D HN 0.719 nan 8.370 nan 0.000 0.515 15 E N -0.807 119.428 120.200 0.059 0.000 2.267 15 E HA -0.227 4.123 4.350 0.000 0.000 0.197 15 E C 0.107 176.806 176.600 0.165 0.000 0.998 15 E CA 1.140 57.609 56.400 0.115 0.000 0.830 15 E CB -0.303 29.456 29.700 0.097 0.000 0.751 15 E HN 0.392 nan 8.360 nan 0.000 0.491 16 D N 0.006 120.456 120.400 0.084 0.000 2.368 16 D HA 0.115 4.755 4.640 0.000 0.000 0.218 16 D C 0.865 176.926 176.300 -0.398 0.000 1.112 16 D CA 0.629 54.689 54.000 0.100 0.000 0.834 16 D CB 0.952 41.909 40.800 0.260 0.000 0.953 16 D HN 0.417 nan 8.370 nan 0.000 0.505 17 G N 0.931 109.137 108.800 -0.990 0.000 2.143 17 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 17 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 17 G C 0.035 174.472 174.900 -0.771 0.000 0.981 17 G CA -0.385 43.675 45.100 -1.734 0.000 0.665 17 G HN 0.228 nan 8.290 nan 0.000 0.528 18 F N -0.177 119.545 119.950 -0.381 0.000 2.385 18 F HA 0.674 5.201 4.527 -0.000 0.000 0.336 18 F C 0.916 176.639 175.800 -0.128 0.000 1.100 18 F CA -1.303 56.577 58.000 -0.201 0.000 1.116 18 F CB 0.972 39.878 39.000 -0.155 0.000 1.166 18 F HN -0.053 nan 8.300 nan 0.000 0.511 19 L N 3.108 124.390 121.223 0.098 0.000 2.525 19 L HA -0.051 4.289 4.340 0.000 0.000 0.278 19 L C 1.483 178.414 176.870 0.101 0.000 1.218 19 L CA 0.538 55.433 54.840 0.091 0.000 0.878 19 L CB 0.332 42.467 42.059 0.127 0.000 1.127 19 L HN 0.635 nan 8.230 nan 0.000 0.492 20 Q N 1.160 121.005 119.800 0.075 0.000 2.119 20 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 20 Q C -0.019 176.038 176.000 0.096 0.000 0.972 20 Q CA 1.120 56.967 55.803 0.072 0.000 0.847 20 Q CB 0.158 28.927 28.738 0.051 0.000 0.903 20 Q HN 0.608 nan 8.270 nan 0.000 0.433 21 D N -0.390 120.062 120.400 0.086 0.000 2.462 21 D HA 0.023 4.663 4.640 0.000 0.000 0.245 21 D C 0.856 177.197 176.300 0.068 0.000 1.122 21 D CA -0.571 53.468 54.000 0.065 0.000 0.864 21 D CB 0.376 41.172 40.800 -0.006 0.000 1.098 21 D HN 0.155 nan 8.370 nan 0.000 0.541 22 W N 3.854 125.151 121.300 -0.005 0.000 2.421 22 W HA -0.051 4.609 4.660 0.000 0.000 0.270 22 W C 0.303 176.849 176.519 0.045 0.000 1.233 22 W CA 0.434 57.749 57.345 -0.050 0.000 1.226 22 W CB -0.512 28.805 29.460 -0.239 0.000 1.121 22 W HN 0.409 nan 8.180 nan 0.000 0.579 23 E N 0.831 120.619 120.200 -0.686 0.000 2.502 23 E HA -0.075 4.275 4.350 0.000 0.000 0.194 23 E C 1.352 177.836 176.600 -0.193 0.000 1.062 23 E CA 0.431 56.452 56.400 -0.631 0.000 0.867 23 E CB -0.092 29.116 29.700 -0.821 0.000 0.888 23 E HN 0.490 nan 8.360 nan 0.000 0.510 24 E N 0.012 120.172 120.200 -0.068 0.000 2.502 24 E HA -0.053 4.297 4.350 0.000 0.000 0.194 24 E C -0.002 176.658 176.600 0.099 0.000 1.062 24 E CA -0.194 56.210 56.400 0.007 0.000 0.867 24 E CB 0.161 29.866 29.700 0.007 0.000 0.888 24 E HN 0.196 nan 8.360 nan 0.000 0.510 25 W N 2.912 124.195 121.300 -0.029 0.000 2.218 25 W HA 0.075 4.735 4.660 -0.000 0.000 0.326 25 W C -0.075 176.464 176.519 0.034 0.000 1.276 25 W CA 0.110 57.469 57.345 0.024 0.000 1.210 25 W CB 0.575 30.074 29.460 0.065 0.000 1.143 25 W HN -0.000 nan 8.180 nan 0.000 0.563 26 D N 1.102 121.137 120.400 -0.608 0.000 2.825 26 D HA 0.133 4.773 4.640 0.000 0.000 0.327 26 D C 0.342 175.863 176.300 -1.300 0.000 1.277 26 D CA -0.560 52.963 54.000 -0.795 0.000 0.950 26 D CB 0.559 41.180 40.800 -0.297 0.000 1.438 26 D HN 0.453 nan 8.370 nan 0.000 0.526 27 E N -0.757 119.007 120.200 -0.727 0.000 2.160 27 E HA -0.173 4.177 4.350 0.000 0.000 0.195 27 E C 1.057 177.560 176.600 -0.161 0.000 0.991 27 E CA 1.363 57.548 56.400 -0.359 0.000 0.810 27 E CB 0.061 29.605 29.700 -0.262 0.000 0.742 27 E HN 0.398 nan 8.360 nan 0.000 0.466 28 E N -0.131 119.942 120.200 -0.212 0.000 2.072 28 E HA -0.116 4.234 4.350 0.000 0.000 0.190 28 E C 2.107 178.622 176.600 -0.142 0.000 0.982 28 E CA 0.631 56.960 56.400 -0.119 0.000 0.803 28 E CB -0.154 29.486 29.700 -0.100 0.000 0.755 28 E HN 0.040 nan 8.360 nan 0.000 0.453 29 V N 1.392 121.153 119.914 -0.256 0.000 2.287 29 V HA -0.323 3.797 4.120 0.000 0.000 0.248 29 V C 2.292 178.290 176.094 -0.160 0.000 1.053 29 V CA 1.928 64.100 62.300 -0.214 0.000 1.027 29 V CB -1.076 30.595 31.823 -0.254 0.000 0.646 29 V HN 0.350 nan 8.190 nan 0.000 0.447 30 A N -0.204 122.443 122.820 -0.288 0.000 1.892 30 A HA -0.330 3.990 4.320 0.000 0.000 0.218 30 A C 2.200 179.792 177.584 0.014 0.000 1.188 30 A CA 2.426 54.496 52.037 0.056 0.000 0.631 30 A CB -0.603 18.528 19.000 0.218 0.000 0.822 30 A HN 0.567 nan 8.150 nan 0.000 0.447 31 E N -0.320 119.892 120.200 0.019 0.000 2.077 31 E HA -0.027 4.323 4.350 0.000 0.000 0.193 31 E C 2.107 178.703 176.600 -0.006 0.000 0.989 31 E CA 1.437 57.849 56.400 0.021 0.000 0.800 31 E CB -0.406 29.339 29.700 0.075 0.000 0.746 31 E HN 0.518 nan 8.360 nan 0.000 0.452 32 A N 0.063 122.877 122.820 -0.010 0.000 1.969 32 A HA -0.102 4.218 4.320 0.000 0.000 0.218 32 A C 2.199 179.786 177.584 0.005 0.000 1.169 32 A CA 1.035 53.069 52.037 -0.004 0.000 0.635 32 A CB -0.587 18.409 19.000 -0.007 0.000 0.810 32 A HN 0.296 nan 8.150 nan 0.000 0.445 33 L N -0.784 120.443 121.223 0.007 0.000 2.046 33 L HA -0.186 4.154 4.340 0.000 0.000 0.208 33 L C 3.060 179.927 176.870 -0.006 0.000 1.077 33 L CA 1.096 55.940 54.840 0.007 0.000 0.747 33 L CB -0.450 41.622 42.059 0.021 0.000 0.896 33 L HN 0.423 nan 8.230 nan 0.000 0.432 34 A N 0.766 123.572 122.820 -0.024 0.000 1.972 34 A HA -0.203 4.117 4.320 0.000 0.000 0.219 34 A C 2.147 179.704 177.584 -0.045 0.000 1.169 34 A CA 1.790 53.796 52.037 -0.052 0.000 0.635 34 A CB -0.395 18.535 19.000 -0.117 0.000 0.810 34 A HN 0.550 nan 8.150 nan 0.000 0.446 35 K N -0.518 119.865 120.400 -0.029 0.000 2.404 35 K HA 0.064 4.384 4.320 0.000 0.000 0.194 35 K C -0.428 176.171 176.600 -0.002 0.000 1.023 35 K CA 0.215 56.489 56.287 -0.021 0.000 1.094 35 K CB 0.002 32.490 32.500 -0.020 0.000 0.841 35 K HN 0.110 nan 8.250 nan 0.000 0.523 36 D N 2.937 123.349 120.400 0.020 0.000 2.383 36 D HA -0.020 4.620 4.640 0.000 0.000 0.245 36 D C 0.544 176.871 176.300 0.044 0.000 1.263 36 D CA 0.072 54.105 54.000 0.055 0.000 0.936 36 D CB 1.173 42.050 40.800 0.127 0.000 1.053 36 D HN 0.322 nan 8.370 nan 0.000 0.507 37 T N 0.623 115.172 114.554 -0.009 0.000 3.148 37 T HA 0.051 4.401 4.350 0.000 0.000 0.253 37 T C 1.564 176.201 174.700 -0.105 0.000 1.134 37 T CA 0.078 62.156 62.100 -0.037 0.000 1.051 37 T CB 0.006 68.850 68.868 -0.040 0.000 0.959 37 T HN 0.265 nan 8.240 nan 0.000 0.525 38 R N -0.123 120.260 120.500 -0.195 0.000 2.148 38 R HA 0.176 4.516 4.340 0.000 0.000 0.223 38 R C 0.679 176.554 176.300 -0.709 0.000 1.088 38 R CA 1.042 56.844 56.100 -0.498 0.000 0.985 38 R CB -0.181 29.671 30.300 -0.746 0.000 0.880 38 R HN 0.486 nan 8.270 nan 0.000 0.451 39 F N -1.189 118.744 119.950 -0.029 0.000 2.729 39 F HA 0.294 4.821 4.527 -0.000 0.000 0.315 39 F C 0.193 175.971 175.800 -0.037 0.000 1.102 39 F CA -0.461 57.518 58.000 -0.035 0.000 1.204 39 F CB 1.182 40.139 39.000 -0.071 0.000 1.052 39 F HN -0.240 nan 8.300 nan 0.000 0.551 40 S N 0.729 116.474 115.700 0.075 0.000 2.566 40 S HA 0.330 4.800 4.470 0.000 0.000 0.273 40 S C -2.091 172.515 174.600 0.011 0.000 1.157 40 S CA -1.277 56.951 58.200 0.047 0.000 0.938 40 S CB 1.584 64.809 63.200 0.041 0.000 1.087 40 S HN -0.175 nan 8.310 nan 0.000 0.474 41 P HA -0.047 nan 4.420 nan 0.000 0.216 41 P C -0.200 177.094 177.300 -0.009 0.000 1.150 41 P CA 1.225 64.323 63.100 -0.003 0.000 0.837 41 P CB 0.153 31.858 31.700 0.007 0.000 0.786 42 Q N -0.851 118.946 119.800 -0.006 0.000 2.413 42 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 42 Q C -2.539 173.449 176.000 -0.021 0.000 1.099 42 Q CA -2.458 53.336 55.803 -0.015 0.000 0.814 42 Q CB 1.793 30.522 28.738 -0.015 0.000 1.379 42 Q HN 0.064 nan 8.270 nan 0.000 0.436 43 P HA 0.293 nan 4.420 nan 0.000 0.274 43 P C -0.446 176.810 177.300 -0.073 0.000 1.237 43 P CA -0.143 62.931 63.100 -0.044 0.000 0.793 43 P CB 0.811 32.484 31.700 -0.044 0.000 0.977 44 I N 0.947 121.452 120.570 -0.107 0.000 2.354 44 I HA 0.247 4.417 4.170 0.000 0.000 0.292 44 I C 0.598 176.551 176.117 -0.274 0.000 0.989 44 I CA -0.687 60.494 61.300 -0.198 0.000 1.188 44 I CB 1.339 39.204 38.000 -0.225 0.000 1.342 44 I HN 0.231 nan 8.210 nan 0.000 0.457 45 E N 6.117 126.135 120.200 -0.304 0.000 2.152 45 E HA 0.332 4.682 4.350 0.000 0.000 0.285 45 E C -0.907 175.382 176.600 -0.520 0.000 1.043 45 E CA -0.307 55.924 56.400 -0.281 0.000 0.839 45 E CB 0.813 30.422 29.700 -0.152 0.000 1.069 45 E HN 0.413 nan 8.360 nan 0.000 0.399 46 L N 5.108 126.062 121.223 -0.448 0.000 2.385 46 L HA 0.199 4.539 4.340 0.000 0.000 0.285 46 L C 0.739 177.537 176.870 -0.121 0.000 1.125 46 L CA -0.549 53.940 54.840 -0.586 0.000 0.890 46 L CB -0.366 41.270 42.059 -0.704 0.000 1.251 46 L HN 0.599 nan 8.230 nan 0.000 0.445 47 T N -2.250 112.359 114.554 0.090 0.000 2.754 47 T HA 0.099 4.449 4.350 0.000 0.000 0.286 47 T C 1.119 176.052 174.700 0.388 0.000 0.997 47 T CA -0.712 61.554 62.100 0.277 0.000 0.982 47 T CB 1.446 70.475 68.868 0.269 0.000 1.027 47 T HN 0.405 nan 8.240 nan 0.000 0.529 48 E N 0.386 120.792 120.200 0.343 0.000 2.153 48 E HA -0.134 4.216 4.350 0.000 0.000 0.194 48 E C 2.066 178.862 176.600 0.327 0.000 0.988 48 E CA 1.298 57.919 56.400 0.369 0.000 0.811 48 E CB -0.223 29.614 29.700 0.229 0.000 0.746 48 E HN 0.792 nan 8.360 nan 0.000 0.466 49 E N -0.548 119.784 120.200 0.220 0.000 2.058 49 E HA -0.203 4.147 4.350 0.000 0.000 0.194 49 E C 2.009 178.692 176.600 0.138 0.000 0.997 49 E CA 1.135 57.624 56.400 0.149 0.000 0.801 49 E CB -0.244 29.503 29.700 0.080 0.000 0.746 49 E HN 0.447 nan 8.360 nan 0.000 0.450 50 H N -0.774 118.337 119.070 0.068 0.000 2.319 50 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 50 H C 1.668 177.109 175.328 0.189 0.000 1.097 50 H CA 1.876 57.938 56.048 0.023 0.000 1.285 50 H CB -0.294 29.286 29.762 -0.303 0.000 1.368 50 H HN 0.279 nan 8.280 nan 0.000 0.495 51 W N 1.315 122.812 121.300 0.329 0.000 2.358 51 W HA -0.111 4.549 4.660 0.000 0.000 0.303 51 W C 2.394 179.067 176.519 0.256 0.000 1.208 51 W CA 0.762 58.274 57.345 0.278 0.000 1.274 51 W CB 0.038 29.624 29.460 0.212 0.000 1.138 51 W HN 0.083 nan 8.180 nan 0.000 0.515 52 K N 0.039 120.714 120.400 0.458 0.000 2.063 52 K HA -0.204 4.116 4.320 0.000 0.000 0.208 52 K C 1.738 178.554 176.600 0.360 0.000 1.048 52 K CA 1.679 58.181 56.287 0.359 0.000 0.928 52 K CB -0.582 32.084 32.500 0.277 0.000 0.713 52 K HN 0.239 nan 8.250 nan 0.000 0.442 53 I N 0.852 121.626 120.570 0.341 0.000 2.163 53 I HA -0.281 3.889 4.170 0.000 0.000 0.240 53 I C 2.271 178.530 176.117 0.237 0.000 1.081 53 I CA 1.184 62.667 61.300 0.305 0.000 1.353 53 I CB -0.215 37.978 38.000 0.322 0.000 1.054 53 I HN 0.114 nan 8.210 nan 0.000 0.407 54 I N 0.392 121.102 120.570 0.233 0.000 2.194 54 I HA -0.340 3.830 4.170 0.000 0.000 0.246 54 I C 2.675 178.857 176.117 0.110 0.000 1.093 54 I CA 1.587 62.965 61.300 0.130 0.000 1.355 54 I CB -0.349 37.780 38.000 0.215 0.000 1.046 54 I HN 0.151 nan 8.210 nan 0.000 0.413 55 R N -0.696 119.958 120.500 0.258 0.000 2.115 55 R HA -0.187 4.153 4.340 0.000 0.000 0.226 55 R C 2.343 178.723 176.300 0.133 0.000 1.100 55 R CA 1.290 57.515 56.100 0.208 0.000 0.980 55 R CB -0.389 30.093 30.300 0.304 0.000 0.875 55 R HN 0.382 nan 8.270 nan 0.000 0.445 56 Y N 1.230 121.552 120.300 0.037 0.000 2.181 56 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 56 Y C 1.683 177.544 175.900 -0.066 0.000 1.146 56 Y CA 1.388 59.434 58.100 -0.090 0.000 1.164 56 Y CB -0.244 38.027 38.460 -0.315 0.000 0.982 56 Y HN -0.054 nan 8.280 nan 0.000 0.515 57 L N 0.004 121.082 121.223 -0.242 0.000 2.012 57 L HA -0.259 4.081 4.340 0.000 0.000 0.210 57 L C 2.714 179.442 176.870 -0.237 0.000 1.073 57 L CA 1.785 56.430 54.840 -0.325 0.000 0.748 57 L CB -0.566 41.359 42.059 -0.224 0.000 0.891 57 L HN 0.178 nan 8.230 nan 0.000 0.431 58 R N -0.205 120.170 120.500 -0.209 0.000 2.081 58 R HA -0.148 4.192 4.340 0.000 0.000 0.235 58 R C 1.927 178.198 176.300 -0.047 0.000 1.131 58 R CA 1.507 57.510 56.100 -0.161 0.000 0.960 58 R CB -0.351 29.793 30.300 -0.261 0.000 0.856 58 R HN 0.386 nan 8.270 nan 0.000 0.436 59 D N -0.202 120.161 120.400 -0.061 0.000 2.117 59 D HA -0.180 4.460 4.640 0.000 0.000 0.198 59 D C 1.621 177.867 176.300 -0.090 0.000 0.982 59 D CA 1.101 55.076 54.000 -0.041 0.000 0.828 59 D CB -0.326 40.475 40.800 0.002 0.000 0.967 59 D HN 0.219 nan 8.370 nan 0.000 0.464 60 Y N 0.030 120.156 120.300 -0.290 0.000 2.145 60 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 60 Y C 2.231 178.057 175.900 -0.124 0.000 1.145 60 Y CA 1.374 59.349 58.100 -0.210 0.000 1.148 60 Y CB -0.320 37.879 38.460 -0.434 0.000 0.981 60 Y HN -0.097 nan 8.280 nan 0.000 0.507 61 F N 0.151 120.054 119.950 -0.079 0.000 2.134 61 F HA -0.228 4.299 4.527 0.000 0.000 0.299 61 F C 1.981 177.561 175.800 -0.368 0.000 1.097 61 F CA 1.726 59.586 58.000 -0.234 0.000 1.264 61 F CB -0.441 38.326 39.000 -0.388 0.000 1.001 61 F HN 0.005 nan 8.300 nan 0.000 0.479 62 I N 0.318 120.818 120.570 -0.116 0.000 2.264 62 I HA -0.327 3.843 4.170 0.000 0.000 0.248 62 I C 2.459 178.415 176.117 -0.268 0.000 1.111 62 I CA 1.738 62.972 61.300 -0.110 0.000 1.382 62 I CB -0.496 37.550 38.000 0.077 0.000 1.060 62 I HN 0.105 nan 8.210 nan 0.000 0.418 63 K N 0.022 120.177 120.400 -0.409 0.000 2.116 63 K HA -0.104 4.216 4.320 0.000 0.000 0.203 63 K C 1.632 177.716 176.600 -0.860 0.000 1.052 63 K CA 1.364 57.242 56.287 -0.681 0.000 0.952 63 K CB 0.117 32.055 32.500 -0.937 0.000 0.729 63 K HN 0.313 nan 8.250 nan 0.000 0.446 64 Y N -1.706 118.322 120.300 -0.454 0.000 2.467 64 Y HA 0.247 4.797 4.550 0.000 0.000 0.259 64 Y C 1.199 176.813 175.900 -0.477 0.000 1.084 64 Y CA 0.028 57.856 58.100 -0.453 0.000 1.275 64 Y CB 1.558 39.670 38.460 -0.579 0.000 1.208 64 Y HN 0.249 nan 8.280 nan 0.000 0.511 65 G N 1.042 109.450 108.800 -0.653 0.000 2.141 65 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 65 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 65 G C -0.430 173.884 174.900 -0.976 0.000 0.982 65 G CA 0.321 44.794 45.100 -1.045 0.000 0.662 65 G HN 0.282 nan 8.290 nan 0.000 0.527 66 V N -0.533 119.043 119.914 -0.562 0.000 3.087 66 V HA 0.852 4.972 4.120 0.000 0.000 0.306 66 V C 0.326 176.529 176.094 0.183 0.000 1.187 66 V CA -0.001 62.242 62.300 -0.096 0.000 0.999 66 V CB 1.969 33.776 31.823 -0.028 0.000 1.049 66 V HN 1.665 nan 8.190 nan 0.000 0.431 67 A N 6.501 129.436 122.820 0.192 0.000 2.445 67 A HA 0.672 4.992 4.320 0.000 0.000 0.242 67 A C -2.412 175.063 177.584 -0.182 0.000 1.075 67 A CA -0.996 51.067 52.037 0.042 0.000 0.777 67 A CB -0.110 18.861 19.000 -0.047 0.000 1.013 67 A HN 0.676 nan 8.150 nan 0.000 0.493 68 P HA 0.203 nan 4.420 nan 0.000 0.268 68 P C -2.539 174.529 177.300 -0.387 0.000 1.205 68 P CA -0.841 61.665 63.100 -0.991 0.000 0.771 68 P CB -0.255 30.759 31.700 -1.143 0.000 0.858 69 P HA 0.019 nan 4.420 nan 0.000 0.272 69 P C 1.272 178.517 177.300 -0.092 0.000 1.230 69 P CA -0.226 62.799 63.100 -0.126 0.000 0.788 69 P CB 0.544 32.198 31.700 -0.077 0.000 0.949 70 V N 1.426 121.312 119.914 -0.047 0.000 2.324 70 V HA -0.269 3.851 4.120 0.000 0.000 0.250 70 V C 2.805 178.899 176.094 -0.000 0.000 1.060 70 V CA 2.154 64.447 62.300 -0.013 0.000 1.042 70 V CB -1.038 30.795 31.823 0.018 0.000 0.650 70 V HN 0.690 nan 8.190 nan 0.000 0.450 71 R N -0.268 120.230 120.500 -0.003 0.000 2.096 71 R HA -0.203 4.137 4.340 0.000 0.000 0.240 71 R C 2.221 178.527 176.300 0.010 0.000 1.139 71 R CA 2.249 58.352 56.100 0.005 0.000 0.952 71 R CB -0.234 30.068 30.300 0.002 0.000 0.854 71 R HN 0.482 nan 8.270 nan 0.000 0.436 72 M N 0.241 119.844 119.600 0.004 0.000 2.288 72 M HA -0.097 4.383 4.480 0.000 0.000 0.266 72 M C 2.430 178.763 176.300 0.055 0.000 1.072 72 M CA 0.853 56.178 55.300 0.042 0.000 1.132 72 M CB -0.326 32.294 32.600 0.034 0.000 1.386 72 M HN 0.245 nan 8.290 nan 0.000 0.432 73 L N 0.517 121.765 121.223 0.041 0.000 1.989 73 L HA -0.193 4.147 4.340 0.000 0.000 0.211 73 L C 2.382 179.242 176.870 -0.016 0.000 1.071 73 L CA 1.429 56.289 54.840 0.033 0.000 0.749 73 L CB -0.185 41.904 42.059 0.050 0.000 0.890 73 L HN 0.086 nan 8.230 nan 0.000 0.431 74 V N 0.037 119.958 119.914 0.012 0.000 2.343 74 V HA -0.320 3.800 4.120 0.000 0.000 0.247 74 V C 2.553 178.644 176.094 -0.006 0.000 1.051 74 V CA 1.944 64.255 62.300 0.018 0.000 1.036 74 V CB -0.553 31.289 31.823 0.032 0.000 0.654 74 V HN 0.451 nan 8.190 nan 0.000 0.451 75 K N -0.580 119.819 120.400 -0.003 0.000 2.057 75 K HA -0.269 4.051 4.320 0.000 0.000 0.207 75 K C 2.230 178.805 176.600 -0.042 0.000 1.049 75 K CA 2.142 58.424 56.287 -0.009 0.000 0.931 75 K CB -0.223 32.289 32.500 0.019 0.000 0.714 75 K HN 0.669 nan 8.250 nan 0.000 0.440 76 H N -0.587 118.371 119.070 -0.187 0.000 2.395 76 H HA -0.101 4.455 4.556 0.000 0.000 0.299 76 H C 2.199 177.383 175.328 -0.240 0.000 1.070 76 H CA 1.851 57.715 56.048 -0.307 0.000 1.356 76 H CB -0.353 28.924 29.762 -0.809 0.000 1.401 76 H HN 0.317 nan 8.280 nan 0.000 0.524 77 c N 0.999 119.522 118.600 -0.127 0.000 2.413 77 c HA -0.107 4.463 4.570 0.000 0.000 0.276 77 c C 2.554 176.577 174.090 -0.112 0.000 1.248 77 c CA 1.438 57.723 56.329 -0.074 0.000 1.742 77 c CB -0.890 41.633 42.510 0.023 0.000 2.017 77 c HN 0.609 nan 8.230 nan 0.000 0.481 78 K N 0.218 120.559 120.400 -0.098 0.000 2.097 78 K HA -0.177 4.144 4.320 0.000 0.000 0.206 78 K C 2.320 178.847 176.600 -0.121 0.000 1.049 78 K CA 1.397 57.628 56.287 -0.094 0.000 0.933 78 K CB -0.280 32.182 32.500 -0.064 0.000 0.717 78 K HN 0.536 nan 8.250 nan 0.000 0.442 79 K N 0.579 120.876 120.400 -0.171 0.000 2.116 79 K HA -0.106 4.214 4.320 0.000 0.000 0.203 79 K C 1.246 177.718 176.600 -0.214 0.000 1.052 79 K CA 1.155 57.332 56.287 -0.183 0.000 0.952 79 K CB 0.418 32.802 32.500 -0.194 0.000 0.729 79 K HN 0.022 nan 8.250 nan 0.000 0.446 80 E N -0.559 119.452 120.200 -0.315 0.000 2.508 80 E HA 0.032 4.382 4.350 0.000 0.000 0.217 80 E C 1.697 178.228 176.600 -0.114 0.000 0.896 80 E CA 0.209 56.463 56.400 -0.242 0.000 1.118 80 E CB 0.914 30.386 29.700 -0.380 0.000 1.133 80 E HN 0.038 nan 8.360 nan 0.000 0.526 81 V N 1.472 121.325 119.914 -0.102 0.000 2.484 81 V HA 0.141 4.261 4.120 0.000 0.000 0.236 81 V C 0.692 176.756 176.094 -0.049 0.000 1.062 81 V CA 0.819 63.106 62.300 -0.021 0.000 1.081 81 V CB 0.178 32.024 31.823 0.038 0.000 0.751 81 V HN 0.154 nan 8.190 nan 0.000 0.484 82 R N 0.130 120.572 120.500 -0.096 0.000 2.561 82 R HA 0.341 4.681 4.340 0.000 0.000 0.266 82 R C -2.717 173.504 176.300 -0.133 0.000 1.091 82 R CA -1.544 54.477 56.100 -0.131 0.000 0.927 82 R CB 1.115 31.287 30.300 -0.213 0.000 1.240 82 R HN -0.023 nan 8.270 nan 0.000 0.449 83 P HA -0.196 nan 4.420 nan 0.000 0.221 83 P C 0.076 177.322 177.300 -0.090 0.000 1.145 83 P CA 1.394 64.441 63.100 -0.087 0.000 0.795 83 P CB 0.145 31.804 31.700 -0.068 0.000 0.775 84 D N -1.669 118.658 120.400 -0.122 0.000 2.369 84 D HA -0.024 4.616 4.640 0.000 0.000 0.211 84 D C 0.473 176.693 176.300 -0.133 0.000 1.077 84 D CA -0.446 53.485 54.000 -0.115 0.000 0.842 84 D CB -1.478 39.251 40.800 -0.118 0.000 0.947 84 D HN 0.054 nan 8.370 nan 0.000 0.509 85 c N 2.781 121.281 118.600 -0.167 0.000 2.596 85 c HA 0.304 4.875 4.570 0.000 0.000 0.414 85 c C 0.281 174.372 174.090 0.000 0.000 1.396 85 c CA -0.396 55.860 56.329 -0.121 0.000 1.698 85 c CB -1.446 41.019 42.510 -0.076 0.000 2.572 85 c HN 0.525 nan 8.230 nan 0.000 0.604 86 N N 3.883 122.631 118.700 0.080 0.000 3.091 86 N HA 0.372 5.112 4.740 0.000 0.000 0.329 86 N C 0.108 175.711 175.510 0.154 0.000 1.430 86 N CA -0.987 52.118 53.050 0.092 0.000 0.755 86 N CB 0.104 38.633 38.487 0.070 0.000 1.626 86 N HN 0.415 nan 8.380 nan 0.000 0.614 87 L N -0.289 121.019 121.223 0.141 0.000 2.141 87 L HA 0.013 4.353 4.340 0.000 0.000 0.209 87 L C 2.282 179.323 176.870 0.284 0.000 1.094 87 L CA 1.778 56.741 54.840 0.204 0.000 0.763 87 L CB -0.838 41.330 42.059 0.181 0.000 0.908 87 L HN 0.781 nan 8.230 nan 0.000 0.437 88 Q N -1.800 118.114 119.800 0.190 0.000 2.096 88 Q HA -0.310 4.030 4.340 0.000 0.000 0.204 88 Q C 2.210 178.337 176.000 0.212 0.000 0.982 88 Q CA 2.267 58.171 55.803 0.169 0.000 0.850 88 Q CB -0.397 28.402 28.738 0.103 0.000 0.901 88 Q HN 0.641 nan 8.270 nan 0.000 0.422 89 Y N 0.304 120.660 120.300 0.095 0.000 2.242 89 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 89 Y C 1.751 177.695 175.900 0.075 0.000 1.137 89 Y CA 1.418 59.556 58.100 0.062 0.000 1.181 89 Y CB 0.019 38.495 38.460 0.028 0.000 0.989 89 Y HN 0.130 nan 8.280 nan 0.000 0.527 90 I N -1.395 119.277 120.570 0.170 0.000 2.226 90 I HA -0.355 3.815 4.170 0.000 0.000 0.245 90 I C 1.675 177.830 176.117 0.064 0.000 1.100 90 I CA 1.407 62.780 61.300 0.122 0.000 1.374 90 I CB -0.514 37.564 38.000 0.129 0.000 1.057 90 I HN 0.147 nan 8.210 nan 0.000 0.413 91 Y N 0.935 121.262 120.300 0.045 0.000 2.293 91 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 91 Y C 2.534 178.412 175.900 -0.036 0.000 1.137 91 Y CA 1.342 59.464 58.100 0.035 0.000 1.202 91 Y CB -0.260 38.219 38.460 0.031 0.000 0.990 91 Y HN 0.020 nan 8.280 nan 0.000 0.537 92 K N -0.006 120.392 120.400 -0.004 0.000 2.026 92 K HA -0.161 4.159 4.320 0.000 0.000 0.208 92 K C 1.884 178.335 176.600 -0.250 0.000 1.048 92 K CA 1.445 57.642 56.287 -0.150 0.000 0.929 92 K CB -0.367 31.959 32.500 -0.290 0.000 0.713 92 K HN 0.303 nan 8.250 nan 0.000 0.439 93 L N -0.569 120.397 121.223 -0.427 0.000 2.056 93 L HA -0.092 4.248 4.340 0.000 0.000 0.207 93 L C 0.524 177.070 176.870 -0.539 0.000 1.078 93 L CA 0.963 55.425 54.840 -0.631 0.000 0.749 93 L CB -0.055 41.388 42.059 -1.026 0.000 0.901 93 L HN 0.027 nan 8.230 nan 0.000 0.433 94 F N -0.975 118.919 119.950 -0.094 0.000 2.564 94 F HA 0.312 4.839 4.527 0.000 0.000 0.368 94 F C -1.703 174.031 175.800 -0.110 0.000 1.127 94 F CA -1.858 56.092 58.000 -0.083 0.000 1.170 94 F CB 0.703 39.620 39.000 -0.139 0.000 1.397 94 F HN -0.255 nan 8.300 nan 0.000 0.493 95 P HA -0.215 nan 4.420 nan 0.000 0.217 95 P C 1.110 178.507 177.300 0.163 0.000 1.151 95 P CA 1.676 64.846 63.100 0.117 0.000 0.849 95 P CB 0.200 31.944 31.700 0.073 0.000 0.787 96 Q N -1.490 118.367 119.800 0.096 0.000 2.451 96 Q HA 0.269 4.609 4.340 0.000 0.000 0.206 96 Q C 0.847 176.854 176.000 0.012 0.000 0.947 96 Q CA 0.395 56.260 55.803 0.104 0.000 0.937 96 Q CB 0.068 28.855 28.738 0.081 0.000 1.025 96 Q HN 0.206 nan 8.270 nan 0.000 0.511 97 G N 0.470 109.097 108.800 -0.289 0.000 2.525 97 G HA2 -0.163 3.797 3.960 0.000 0.000 0.685 97 G HA3 -0.163 3.797 3.960 0.000 0.000 0.685 97 G C -2.565 172.087 174.900 -0.413 0.000 1.290 97 G CA -0.764 43.870 45.100 -0.776 0.000 0.915 97 G HN -0.124 nan 8.290 nan 0.000 0.548 98 P HA 0.036 nan 4.420 nan 0.000 0.218 98 P C 1.874 179.048 177.300 -0.211 0.000 1.149 98 P CA 2.864 65.781 63.100 -0.305 0.000 0.817 98 P CB 0.039 31.619 31.700 -0.200 0.000 0.785 99 A N 0.091 122.849 122.820 -0.104 0.000 1.862 99 A HA -0.032 4.288 4.320 0.000 0.000 0.211 99 A C 2.131 179.794 177.584 0.133 0.000 1.220 99 A CA 1.036 53.076 52.037 0.005 0.000 0.616 99 A CB -0.764 18.245 19.000 0.015 0.000 0.878 99 A HN 0.022 nan 8.150 nan 0.000 0.453 100 K N -0.625 119.838 120.400 0.105 0.000 2.217 100 K HA -0.077 4.243 4.320 0.000 0.000 0.202 100 K C 0.847 177.428 176.600 -0.032 0.000 1.051 100 K CA 1.388 57.758 56.287 0.138 0.000 0.952 100 K CB -0.018 32.551 32.500 0.115 0.000 0.736 100 K HN 0.394 nan 8.250 nan 0.000 0.453 101 D N -0.366 119.999 120.400 -0.058 0.000 2.943 101 D HA 0.098 4.738 4.640 0.000 0.000 0.282 101 D C 1.757 177.958 176.300 -0.166 0.000 1.148 101 D CA 0.787 54.758 54.000 -0.049 0.000 1.006 101 D CB -0.218 40.644 40.800 0.104 0.000 1.168 101 D HN 0.003 nan 8.370 nan 0.000 0.450 102 A N 0.550 123.102 122.820 -0.447 0.000 1.855 102 A HA -0.157 4.163 4.320 0.000 0.000 0.215 102 A C 2.475 179.811 177.584 -0.414 0.000 1.191 102 A CA 1.517 53.038 52.037 -0.859 0.000 0.613 102 A CB -1.080 17.073 19.000 -1.412 0.000 0.829 102 A HN 0.383 nan 8.150 nan 0.000 0.442 103 C N -1.196 117.950 119.300 -0.256 0.000 2.425 103 C HA -0.067 4.393 4.460 0.000 0.000 0.277 103 C C 2.795 177.750 174.990 -0.058 0.000 1.280 103 C CA 1.154 60.096 59.018 -0.126 0.000 1.744 103 C CB -1.366 26.369 27.740 -0.008 0.000 1.989 103 C HN 0.700 nan 8.230 nan 0.000 0.491 104 R N 0.829 121.255 120.500 -0.124 0.000 2.082 104 R HA -0.133 4.207 4.340 0.000 0.000 0.234 104 R C 1.963 178.131 176.300 -0.220 0.000 1.136 104 R CA 1.908 57.726 56.100 -0.470 0.000 0.935 104 R CB -0.365 29.400 30.300 -0.893 0.000 0.842 104 R HN 0.495 nan 8.270 nan 0.000 0.430 105 I N 0.576 121.066 120.570 -0.132 0.000 2.493 105 I HA -0.153 4.017 4.170 0.000 0.000 0.254 105 I C 2.254 178.460 176.117 0.147 0.000 1.160 105 I CA 0.973 62.284 61.300 0.020 0.000 1.445 105 I CB -0.227 37.797 38.000 0.039 0.000 1.086 105 I HN 0.291 nan 8.210 nan 0.000 0.433 106 A N 0.475 123.252 122.820 -0.072 0.000 2.209 106 A HA 0.202 4.522 4.320 0.000 0.000 0.212 106 A C 1.937 179.113 177.584 -0.679 0.000 1.158 106 A CA 0.919 52.760 52.037 -0.328 0.000 0.742 106 A CB -0.724 18.073 19.000 -0.338 0.000 0.790 106 A HN 0.577 nan 8.150 nan 0.000 0.472 107 G N -1.488 107.168 108.800 -0.240 0.000 2.143 107 G HA2 -0.204 3.756 3.960 0.000 0.000 0.249 107 G HA3 -0.204 3.756 3.960 0.000 0.000 0.249 107 G C 0.083 174.910 174.900 -0.122 0.000 0.981 107 G CA 0.305 45.360 45.100 -0.075 0.000 0.665 107 G HN 0.441 nan 8.290 nan 0.000 0.528 108 L N 0.312 121.403 121.223 -0.220 0.000 2.439 108 L HA 0.458 4.798 4.340 0.000 0.000 0.259 108 L C -1.607 175.182 176.870 -0.136 0.000 1.129 108 L CA -2.202 52.404 54.840 -0.390 0.000 0.803 108 L CB 0.465 42.224 42.059 -0.500 0.000 1.161 108 L HN -0.106 nan 8.230 nan 0.000 0.462 109 P HA 0.030 nan 4.420 nan 0.000 0.272 109 P C -0.869 176.203 177.300 -0.380 0.000 1.230 109 P CA -0.513 62.480 63.100 -0.178 0.000 0.788 109 P CB 0.436 32.055 31.700 -0.134 0.000 0.949 110 K N 2.919 122.797 120.400 -0.870 0.000 2.466 110 K HA 0.053 4.373 4.320 0.000 0.000 0.278 110 K C -2.036 174.245 176.600 -0.531 0.000 1.048 110 K CA -1.008 54.490 56.287 -1.313 0.000 1.088 110 K CB -0.640 31.107 32.500 -1.254 0.000 0.884 110 K HN 0.301 nan 8.250 nan 0.000 0.478 111 P HA 0.033 nan 4.420 nan 0.000 0.271 111 P C -0.821 176.384 177.300 -0.159 0.000 1.216 111 P CA -0.217 62.773 63.100 -0.184 0.000 0.776 111 P CB 1.112 32.737 31.700 -0.124 0.000 0.881 112 T N -2.230 112.259 114.554 -0.108 0.000 2.888 112 T HA 0.642 4.992 4.350 0.000 0.000 0.288 112 T C 0.630 175.297 174.700 -0.055 0.000 1.063 112 T CA -0.254 61.797 62.100 -0.083 0.000 1.010 112 T CB 1.421 70.243 68.868 -0.077 0.000 1.214 112 T HN 0.652 nan 8.240 nan 0.000 0.533 113 G N -0.893 107.881 108.800 -0.043 0.000 2.132 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 113 G C 0.555 175.439 174.900 -0.027 0.000 1.000 113 G CA -0.068 45.013 45.100 -0.032 0.000 0.693 113 G HN 1.011 nan 8.290 nan 0.000 0.515 114 C N 1.226 120.510 119.300 -0.027 0.000 2.614 114 C HA 0.478 4.938 4.460 0.000 0.000 0.299 114 C C 1.956 176.938 174.990 -0.014 0.000 1.293 114 C CA -0.219 58.788 59.018 -0.020 0.000 1.713 114 C CB -1.842 25.887 27.740 -0.018 0.000 1.890 114 C HN 0.887 nan 8.230 nan 0.000 0.602 115 V N 0.000 119.905 119.914 -0.014 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 115 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556