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 1rdp_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.302 nan 4.420 nan 0.000 0.267 2 P C 0.242 177.539 177.300 -0.004 0.000 1.200 2 P CA -0.059 63.039 63.100 -0.004 0.000 0.772 2 P CB 0.483 32.185 31.700 0.003 0.000 0.855 3 Q N 0.746 120.541 119.800 -0.008 0.000 2.356 3 Q HA 0.072 4.416 4.340 0.008 0.000 0.205 3 Q C 0.002 175.995 176.000 -0.011 0.000 0.901 3 Q CA 0.411 56.209 55.803 -0.008 0.000 0.938 3 Q CB 0.130 28.863 28.738 -0.009 0.000 1.081 3 Q HN 0.702 nan 8.270 nan 0.000 0.517 4 N N -1.786 116.906 118.700 -0.014 0.000 2.927 4 N HA 0.144 4.889 4.740 0.008 0.000 0.248 4 N C -0.050 175.446 175.510 -0.025 0.000 1.443 4 N CA -0.647 52.391 53.050 -0.019 0.000 0.870 4 N CB 0.257 38.731 38.487 -0.020 0.000 1.444 4 N HN -0.109 nan 8.380 nan 0.000 0.519 5 I N -0.472 120.077 120.570 -0.034 0.000 2.394 5 I HA -0.192 3.983 4.170 0.008 0.000 0.251 5 I C 1.003 177.086 176.117 -0.056 0.000 1.136 5 I CA 1.474 62.744 61.300 -0.050 0.000 1.425 5 I CB -0.068 37.894 38.000 -0.064 0.000 1.079 5 I HN 0.728 nan 8.210 nan 0.000 0.425 6 T N 0.534 115.059 114.554 -0.049 0.000 2.777 6 T HA -0.149 4.206 4.350 0.008 0.000 0.266 6 T C 1.429 176.106 174.700 -0.039 0.000 1.040 6 T CA 1.618 63.688 62.100 -0.050 0.000 1.141 6 T CB -0.256 68.587 68.868 -0.042 0.000 0.868 6 T HN 0.383 nan 8.240 nan 0.000 0.444 7 D N 0.999 121.382 120.400 -0.029 0.000 2.117 7 D HA -0.006 4.639 4.640 0.008 0.000 0.198 7 D C 2.057 178.349 176.300 -0.014 0.000 0.982 7 D CA 0.471 54.456 54.000 -0.024 0.000 0.828 7 D CB -0.493 40.295 40.800 -0.021 0.000 0.967 7 D HN 0.245 nan 8.370 nan 0.000 0.464 8 L N 0.179 121.400 121.223 -0.003 0.000 2.012 8 L HA -0.200 4.145 4.340 0.008 0.000 0.210 8 L C 2.476 179.398 176.870 0.086 0.000 1.073 8 L CA 1.352 56.215 54.840 0.039 0.000 0.748 8 L CB -0.228 41.846 42.059 0.026 0.000 0.891 8 L HN 0.114 nan 8.230 nan 0.000 0.431 9 c N -0.118 118.485 118.600 0.004 0.000 2.425 9 c HA -0.106 4.469 4.570 0.008 0.000 0.277 9 c C 2.952 177.059 174.090 0.029 0.000 1.280 9 c CA 0.819 57.130 56.329 -0.030 0.000 1.744 9 c CB -1.089 41.348 42.510 -0.121 0.000 1.989 9 c HN 0.676 nan 8.230 nan 0.000 0.491 10 A N -0.377 122.440 122.820 -0.005 0.000 2.168 10 A HA -0.072 4.253 4.320 0.008 0.000 0.215 10 A C 1.891 179.434 177.584 -0.068 0.000 1.152 10 A CA 1.063 53.084 52.037 -0.027 0.000 0.716 10 A CB -0.556 18.423 19.000 -0.035 0.000 0.794 10 A HN 0.797 nan 8.150 nan 0.000 0.465 11 E N -1.545 118.597 120.200 -0.096 0.000 2.482 11 E HA -0.017 4.338 4.350 0.008 0.000 0.196 11 E C -0.805 175.435 176.600 -0.601 0.000 1.047 11 E CA 0.254 56.450 56.400 -0.339 0.000 0.869 11 E CB -0.000 29.442 29.700 -0.429 0.000 0.836 11 E HN 0.777 nan 8.360 nan 0.000 0.520 12 Y N -0.601 119.618 120.300 -0.134 0.000 2.485 12 Y HA 0.293 4.848 4.550 0.008 0.000 0.345 12 Y C 0.162 176.002 175.900 -0.099 0.000 0.998 12 Y CA -0.994 57.043 58.100 -0.105 0.000 1.059 12 Y CB 1.082 39.539 38.460 -0.004 0.000 1.234 12 Y HN -0.094 nan 8.280 nan 0.000 0.461 13 H N 0.466 119.679 119.070 0.238 0.000 2.607 13 H HA 0.193 4.753 4.556 0.008 0.000 0.367 13 H C -0.133 175.334 175.328 0.233 0.000 1.181 13 H CA -0.058 56.094 56.048 0.172 0.000 1.402 13 H CB 0.329 30.171 29.762 0.132 0.000 1.474 13 H HN 0.714 nan 8.280 nan 0.000 0.596 14 N N -0.686 118.190 118.700 0.292 0.000 2.747 14 N HA -0.199 4.546 4.740 0.008 0.000 0.249 14 N C -0.906 174.709 175.510 0.174 0.000 1.107 14 N CA 0.834 54.017 53.050 0.222 0.000 0.707 14 N CB -0.932 37.715 38.487 0.266 0.000 1.054 14 N HN 0.702 nan 8.380 nan 0.000 0.555 15 T N -2.448 112.136 114.554 0.049 0.000 2.942 15 T HA 0.678 5.033 4.350 0.008 0.000 0.289 15 T C -0.482 174.136 174.700 -0.138 0.000 1.044 15 T CA -0.837 61.181 62.100 -0.136 0.000 1.023 15 T CB 2.748 71.458 68.868 -0.264 0.000 1.123 15 T HN 0.291 nan 8.240 nan 0.000 0.512 16 Q N 0.519 120.183 119.800 -0.227 0.000 2.534 16 Q HA 0.549 4.894 4.340 0.008 0.000 0.290 16 Q C -1.601 174.211 176.000 -0.314 0.000 0.991 16 Q CA -1.235 54.431 55.803 -0.229 0.000 0.783 16 Q CB 1.457 30.061 28.738 -0.223 0.000 1.470 16 Q HN 0.554 nan 8.270 nan 0.000 0.406 17 I N 2.324 122.743 120.570 -0.253 0.000 2.365 17 I HA 0.304 4.479 4.170 0.008 0.000 0.291 17 I C -0.352 175.603 176.117 -0.271 0.000 1.004 17 I CA -0.339 60.820 61.300 -0.235 0.000 1.311 17 I CB 0.716 38.638 38.000 -0.131 0.000 1.401 17 I HN 0.610 nan 8.210 nan 0.000 0.491 18 H N 4.158 123.193 119.070 -0.058 0.000 2.459 18 H HA 0.371 4.932 4.556 0.008 0.000 0.332 18 H C -0.339 174.923 175.328 -0.110 0.000 1.094 18 H CA -0.425 55.601 56.048 -0.037 0.000 1.224 18 H CB 1.610 31.382 29.762 0.017 0.000 1.449 18 H HN 0.389 nan 8.280 nan 0.000 0.484 19 T N 5.273 119.852 114.554 0.042 0.000 2.749 19 T HA 0.178 4.533 4.350 0.008 0.000 0.287 19 T C 1.260 175.908 174.700 -0.088 0.000 0.970 19 T CA -0.573 61.504 62.100 -0.038 0.000 0.980 19 T CB 0.919 69.775 68.868 -0.022 0.000 0.924 19 T HN 0.263 nan 8.240 nan 0.000 0.456 20 L N 2.216 123.334 121.223 -0.174 0.000 2.349 20 L HA 0.285 4.629 4.340 0.008 0.000 0.200 20 L C 1.077 177.862 176.870 -0.140 0.000 1.064 20 L CA 0.627 55.299 54.840 -0.280 0.000 0.821 20 L CB -0.996 40.666 42.059 -0.662 0.000 1.027 20 L HN 0.664 nan 8.230 nan 0.000 0.476 21 N N 2.078 120.726 118.700 -0.086 0.000 2.714 21 N HA -0.215 4.530 4.740 0.008 0.000 0.252 21 N C -0.380 175.141 175.510 0.020 0.000 1.014 21 N CA 1.057 54.094 53.050 -0.021 0.000 0.735 21 N CB -0.798 37.680 38.487 -0.015 0.000 0.924 21 N HN 0.465 nan 8.380 nan 0.000 0.540 22 D N -0.522 119.915 120.400 0.061 0.000 2.623 22 D HA 0.247 4.891 4.640 0.008 0.000 0.241 22 D C -0.652 175.825 176.300 0.296 0.000 1.241 22 D CA -0.679 53.419 54.000 0.164 0.000 0.788 22 D CB 1.117 42.036 40.800 0.197 0.000 1.413 22 D HN 0.191 nan 8.370 nan 0.000 0.429 23 K N 1.155 121.711 120.400 0.260 0.000 2.180 23 K HA 0.419 4.744 4.320 0.008 0.000 0.251 23 K C 0.119 176.907 176.600 0.314 0.000 1.014 23 K CA -0.522 55.912 56.287 0.244 0.000 0.913 23 K CB 0.720 33.290 32.500 0.115 0.000 1.008 23 K HN 0.376 nan 8.250 nan 0.000 0.490 24 I N 2.251 122.912 120.570 0.151 0.000 2.556 24 I HA -0.042 4.133 4.170 0.008 0.000 0.284 24 I C 0.829 177.027 176.117 0.135 0.000 1.114 24 I CA -0.176 61.055 61.300 -0.115 0.000 1.418 24 I CB 0.287 38.287 38.000 0.001 0.000 1.394 24 I HN 0.683 nan 8.210 nan 0.000 0.552 25 F N 5.115 125.012 119.950 -0.089 0.000 2.270 25 F HA 0.021 4.553 4.527 0.008 0.000 0.295 25 F C 1.227 177.098 175.800 0.117 0.000 1.087 25 F CA 0.498 58.535 58.000 0.062 0.000 1.365 25 F CB 0.352 39.367 39.000 0.026 0.000 1.056 25 F HN 0.528 nan 8.300 nan 0.000 0.506 26 S N -1.406 114.293 115.700 -0.002 0.000 2.556 26 S HA 0.426 4.900 4.470 0.008 0.000 0.271 26 S C -1.630 172.777 174.600 -0.321 0.000 1.135 26 S CA -0.590 57.467 58.200 -0.239 0.000 0.858 26 S CB 1.679 64.818 63.200 -0.102 0.000 1.114 26 S HN 0.211 nan 8.310 nan 0.000 0.468 27 Y N 1.132 121.017 120.300 -0.691 0.000 2.346 27 Y HA 0.637 5.191 4.550 0.006 0.000 0.332 27 Y C -0.995 174.708 175.900 -0.328 0.000 0.985 27 Y CA -0.125 57.663 58.100 -0.521 0.000 1.112 27 Y CB 2.106 40.125 38.460 -0.735 0.000 1.170 27 Y HN 0.883 nan 8.280 nan 0.000 0.447 28 T N 6.514 120.594 114.554 -0.790 0.000 2.861 28 T HA 0.449 4.804 4.350 0.008 0.000 0.287 28 T C -1.359 172.953 174.700 -0.646 0.000 1.003 28 T CA -0.848 60.942 62.100 -0.517 0.000 0.977 28 T CB 1.380 70.075 68.868 -0.289 0.000 0.996 28 T HN 0.718 nan 8.240 nan 0.000 0.448 29 E N 0.642 120.632 120.200 -0.350 0.000 2.356 29 E HA 0.698 5.053 4.350 0.008 0.000 0.275 29 E C -1.317 175.232 176.600 -0.085 0.000 0.904 29 E CA -0.954 55.324 56.400 -0.203 0.000 0.757 29 E CB 2.020 31.675 29.700 -0.075 0.000 1.232 29 E HN 0.415 nan 8.360 nan 0.000 0.442 30 S N 2.010 117.675 115.700 -0.058 0.000 2.521 30 S HA 0.384 4.858 4.470 0.008 0.000 0.295 30 S C -0.096 174.497 174.600 -0.013 0.000 1.098 30 S CA -0.834 57.346 58.200 -0.034 0.000 0.999 30 S CB 0.951 64.128 63.200 -0.038 0.000 1.034 30 S HN 0.642 nan 8.310 nan 0.000 0.483 31 L N 2.914 124.134 121.223 -0.006 0.000 2.728 31 L HA 0.720 5.065 4.340 0.008 0.000 0.238 31 L C 0.742 177.612 176.870 -0.001 0.000 1.143 31 L CA -0.247 54.593 54.840 0.001 0.000 0.937 31 L CB -0.522 41.541 42.059 0.005 0.000 1.225 31 L HN 0.570 nan 8.230 nan 0.000 0.507 32 A N 0.825 123.642 122.820 -0.005 0.000 2.462 32 A HA 0.567 4.892 4.320 0.008 0.000 0.243 32 A C 0.969 178.552 177.584 -0.002 0.000 1.076 32 A CA 0.198 52.233 52.037 -0.004 0.000 0.773 32 A CB -0.308 18.687 19.000 -0.008 0.000 1.010 32 A HN 0.437 nan 8.150 nan 0.000 0.493 33 G N 1.017 109.816 108.800 -0.001 0.000 2.340 33 G HA2 0.400 4.365 3.960 0.008 0.000 0.245 33 G HA3 0.400 4.365 3.960 0.008 0.000 0.245 33 G C 0.507 175.408 174.900 0.001 0.000 1.294 33 G CA 0.107 45.207 45.100 0.001 0.000 0.896 33 G HN 0.922 nan 8.290 nan 0.000 0.522 34 K N 0.530 120.932 120.400 0.003 0.000 3.553 34 K HA -0.140 4.185 4.320 0.008 0.000 0.303 34 K C 0.709 177.312 176.600 0.005 0.000 1.327 34 K CA 1.079 57.369 56.287 0.005 0.000 0.983 34 K CB -0.913 31.588 32.500 0.002 0.000 1.275 34 K HN 0.602 nan 8.250 nan 0.000 0.453 35 R N 0.979 121.480 120.500 0.002 0.000 2.734 35 R HA 0.131 4.476 4.340 0.008 0.000 0.395 35 R C -0.726 175.573 176.300 -0.002 0.000 1.096 35 R CA -0.235 55.865 56.100 -0.000 0.000 1.071 35 R CB 0.476 30.772 30.300 -0.007 0.000 1.348 35 R HN 0.142 nan 8.270 nan 0.000 0.600 36 E N 2.422 122.625 120.200 0.005 0.000 1.814 36 E HA 0.174 4.529 4.350 0.008 0.000 0.264 36 E C 0.556 177.161 176.600 0.009 0.000 1.179 36 E CA 0.130 56.533 56.400 0.006 0.000 0.972 36 E CB 0.290 29.997 29.700 0.011 0.000 1.077 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -0.707 118.891 119.600 -0.003 0.000 2.683 37 M HA 0.870 5.355 4.480 0.008 0.000 0.274 37 M C -1.475 174.799 176.300 -0.043 0.000 1.272 37 M CA -1.282 54.015 55.300 -0.004 0.000 0.833 37 M CB 1.963 34.564 32.600 0.002 0.000 1.708 37 M HN 0.142 nan 8.290 nan 0.000 0.463 38 A N 1.539 124.329 122.820 -0.051 0.000 2.374 38 A HA 0.935 5.260 4.320 0.008 0.000 0.317 38 A C -1.268 176.237 177.584 -0.130 0.000 1.094 38 A CA -0.809 51.131 52.037 -0.163 0.000 0.765 38 A CB 1.369 20.294 19.000 -0.124 0.000 1.268 38 A HN 0.838 nan 8.150 nan 0.000 0.438 39 I N 2.191 122.620 120.570 -0.235 0.000 2.533 39 I HA 0.483 4.658 4.170 0.008 0.000 0.290 39 I C -0.610 175.403 176.117 -0.174 0.000 1.056 39 I CA -0.517 60.706 61.300 -0.129 0.000 1.057 39 I CB 1.990 39.922 38.000 -0.112 0.000 1.240 39 I HN 0.719 nan 8.210 nan 0.000 0.423 40 I N 2.098 122.656 120.570 -0.021 0.000 2.740 40 I HA 0.841 5.016 4.170 0.008 0.000 0.303 40 I C -0.258 175.865 176.117 0.009 0.000 1.044 40 I CA -0.379 60.903 61.300 -0.030 0.000 1.064 40 I CB 2.329 40.349 38.000 0.033 0.000 1.249 40 I HN 0.591 nan 8.210 nan 0.000 0.433 41 T N 0.473 114.983 114.554 -0.074 0.000 2.916 41 T HA 0.708 5.063 4.350 0.008 0.000 0.292 41 T C -0.834 173.754 174.700 -0.186 0.000 1.064 41 T CA -0.541 61.554 62.100 -0.008 0.000 1.011 41 T CB 1.706 70.613 68.868 0.065 0.000 1.152 41 T HN 0.459 nan 8.240 nan 0.000 0.510 42 F N 0.508 120.568 119.950 0.183 0.000 2.557 42 F HA 0.517 5.049 4.527 0.008 0.000 0.336 42 F C 1.794 177.585 175.800 -0.017 0.000 1.058 42 F CA -1.355 56.747 58.000 0.171 0.000 0.988 42 F CB 1.931 41.029 39.000 0.162 0.000 1.275 42 F HN 0.808 nan 8.300 nan 0.000 0.488 43 K N -0.312 120.154 120.400 0.110 0.000 2.283 43 K HA -0.146 4.179 4.320 0.008 0.000 0.202 43 K C 0.788 177.287 176.600 -0.168 0.000 1.048 43 K CA 1.664 57.781 56.287 -0.284 0.000 0.948 43 K CB -0.462 31.937 32.500 -0.168 0.000 0.742 43 K HN 0.611 nan 8.250 nan 0.000 0.458 44 N N 0.629 119.322 118.700 -0.012 0.000 2.571 44 N HA -0.011 4.734 4.740 0.008 0.000 0.189 44 N C 1.181 176.658 175.510 -0.054 0.000 1.154 44 N CA 1.009 54.041 53.050 -0.030 0.000 0.907 44 N CB 0.239 38.726 38.487 -0.001 0.000 0.977 44 N HN 0.501 nan 8.380 nan 0.000 0.449 45 G N -1.471 107.292 108.800 -0.062 0.000 2.213 45 G HA2 -0.209 3.756 3.960 0.008 0.000 0.236 45 G HA3 -0.209 3.756 3.960 0.008 0.000 0.236 45 G C 0.251 175.101 174.900 -0.083 0.000 0.991 45 G CA 0.116 45.167 45.100 -0.082 0.000 0.629 45 G HN 0.824 nan 8.290 nan 0.000 0.517 46 A N 0.426 123.223 122.820 -0.039 0.000 2.520 46 A HA 0.597 4.922 4.320 0.008 0.000 0.245 46 A C 0.566 178.017 177.584 -0.222 0.000 1.072 46 A CA 1.598 53.529 52.037 -0.177 0.000 0.761 46 A CB 0.274 19.251 19.000 -0.038 0.000 1.004 46 A HN 0.864 nan 8.150 nan 0.000 0.499 47 T N 2.318 116.492 114.554 -0.632 0.000 2.861 47 T HA 0.679 5.034 4.350 0.008 0.000 0.287 47 T C -1.033 173.185 174.700 -0.802 0.000 1.003 47 T CA 0.028 61.852 62.100 -0.460 0.000 0.977 47 T CB 0.601 69.311 68.868 -0.263 0.000 0.996 47 T HN 0.400 nan 8.240 nan 0.000 0.448 48 F N 1.446 121.456 119.950 0.100 0.000 2.613 48 F HA 0.543 5.075 4.527 0.007 0.000 0.310 48 F C -0.037 175.820 175.800 0.095 0.000 1.085 48 F CA -1.139 56.944 58.000 0.138 0.000 0.945 48 F CB 2.072 41.202 39.000 0.217 0.000 1.298 48 F HN 0.485 nan 8.300 nan 0.000 0.455 49 Q N 0.314 120.296 119.800 0.302 0.000 2.348 49 Q HA 0.826 5.171 4.340 0.008 0.000 0.271 49 Q C -1.841 174.280 176.000 0.202 0.000 1.067 49 Q CA -1.144 54.770 55.803 0.185 0.000 0.839 49 Q CB 2.521 31.336 28.738 0.129 0.000 1.354 49 Q HN 0.437 nan 8.270 nan 0.000 0.447 50 V N 2.270 122.266 119.914 0.136 0.000 2.364 50 V HA 0.159 4.284 4.120 0.008 0.000 0.272 50 V C 0.037 176.198 176.094 0.113 0.000 1.036 50 V CA -0.484 61.895 62.300 0.132 0.000 0.880 50 V CB 0.748 32.630 31.823 0.098 0.000 0.991 50 V HN 0.776 nan 8.190 nan 0.000 0.460 51 E N 2.662 122.952 120.200 0.149 0.000 2.418 51 E HA 0.132 4.487 4.350 0.008 0.000 0.261 51 E C -0.275 176.396 176.600 0.118 0.000 1.070 51 E CA -0.364 56.120 56.400 0.140 0.000 0.931 51 E CB 0.987 30.801 29.700 0.190 0.000 0.954 51 E HN 0.485 nan 8.360 nan 0.000 0.439 52 V N 4.466 124.436 119.914 0.094 0.000 2.617 52 V HA -0.034 4.091 4.120 0.008 0.000 0.304 52 V C -1.981 174.200 176.094 0.146 0.000 1.040 52 V CA -0.918 61.430 62.300 0.080 0.000 1.149 52 V CB -0.114 31.740 31.823 0.051 0.000 0.914 52 V HN 0.616 nan 8.190 nan 0.000 0.487 53 P HA 0.342 nan 4.420 nan 0.000 0.264 53 P C 0.227 177.649 177.300 0.203 0.000 1.193 53 P CA 0.579 63.779 63.100 0.167 0.000 0.763 53 P CB 0.642 32.366 31.700 0.039 0.000 0.810 54 G N 0.381 109.376 108.800 0.326 0.000 2.749 54 G HA2 0.360 4.325 3.960 0.008 0.000 0.300 54 G HA3 0.360 4.325 3.960 0.008 0.000 0.300 54 G C 0.702 175.599 174.900 -0.005 0.000 1.352 54 G CA -0.183 44.956 45.100 0.065 0.000 0.789 54 G HN 0.321 nan 8.290 nan 0.000 0.509 55 S N -0.424 115.241 115.700 -0.058 0.000 2.474 55 S HA -0.168 4.307 4.470 0.008 0.000 0.235 55 S C 1.879 176.409 174.600 -0.117 0.000 0.997 55 S CA 1.757 59.921 58.200 -0.060 0.000 0.949 55 S CB -0.172 62.998 63.200 -0.051 0.000 0.766 55 S HN 0.733 nan 8.310 nan 0.000 0.517 56 Q N 1.223 120.873 119.800 -0.251 0.000 2.488 56 Q HA -0.028 4.317 4.340 0.008 0.000 0.211 56 Q C -0.429 175.356 176.000 -0.357 0.000 0.967 56 Q CA 0.836 56.429 55.803 -0.349 0.000 0.926 56 Q CB -0.671 27.769 28.738 -0.497 0.000 0.992 56 Q HN 0.785 nan 8.270 nan 0.000 0.506 57 H N 1.139 120.160 119.070 -0.080 0.000 2.459 57 H HA 0.453 5.013 4.556 0.006 0.000 0.332 57 H C 0.209 175.524 175.328 -0.023 0.000 1.094 57 H CA -0.941 55.073 56.048 -0.057 0.000 1.224 57 H CB 1.447 31.181 29.762 -0.046 0.000 1.449 57 H HN 0.243 nan 8.280 nan 0.000 0.484 58 I N -0.821 119.824 120.570 0.125 0.000 2.886 58 I HA 0.159 4.334 4.170 0.008 0.000 0.299 58 I C 0.432 176.592 176.117 0.072 0.000 1.044 58 I CA -0.653 60.695 61.300 0.080 0.000 1.310 58 I CB 0.967 39.009 38.000 0.069 0.000 1.441 58 I HN 0.489 nan 8.210 nan 0.000 0.578 59 D N 1.643 122.073 120.400 0.050 0.000 2.149 59 D HA -0.174 4.470 4.640 0.008 0.000 0.198 59 D C 2.322 178.641 176.300 0.030 0.000 0.990 59 D CA 2.080 56.102 54.000 0.036 0.000 0.839 59 D CB -0.144 40.673 40.800 0.028 0.000 0.948 59 D HN 0.797 nan 8.370 nan 0.000 0.460 60 S N 0.066 115.789 115.700 0.037 0.000 2.447 60 S HA -0.150 4.325 4.470 0.008 0.000 0.233 60 S C 1.773 176.390 174.600 0.029 0.000 1.006 60 S CA 0.656 58.876 58.200 0.033 0.000 0.957 60 S CB -0.310 62.915 63.200 0.042 0.000 0.773 60 S HN 0.312 nan 8.310 nan 0.000 0.507 61 Q N 0.924 120.744 119.800 0.032 0.000 2.297 61 Q HA 0.064 4.409 4.340 0.008 0.000 0.204 61 Q C 2.038 178.004 176.000 -0.056 0.000 0.962 61 Q CA 0.692 56.497 55.803 0.003 0.000 0.879 61 Q CB -0.105 28.647 28.738 0.023 0.000 0.947 61 Q HN 0.593 nan 8.270 nan 0.000 0.462 62 K N 1.131 121.506 120.400 -0.041 0.000 2.032 62 K HA -0.166 4.159 4.320 0.008 0.000 0.209 62 K C 1.931 178.507 176.600 -0.040 0.000 1.048 62 K CA 1.173 57.427 56.287 -0.055 0.000 0.927 62 K CB -0.106 32.383 32.500 -0.019 0.000 0.712 62 K HN 0.135 nan 8.250 nan 0.000 0.441 63 K N 0.453 120.843 120.400 -0.017 0.000 2.097 63 K HA -0.101 4.224 4.320 0.008 0.000 0.206 63 K C 2.222 178.817 176.600 -0.009 0.000 1.049 63 K CA 1.198 57.480 56.287 -0.008 0.000 0.933 63 K CB -0.133 32.368 32.500 0.001 0.000 0.717 63 K HN 0.143 nan 8.250 nan 0.000 0.442 64 A N 1.288 124.101 122.820 -0.011 0.000 1.969 64 A HA -0.104 4.221 4.320 0.008 0.000 0.218 64 A C 2.059 179.636 177.584 -0.012 0.000 1.169 64 A CA 1.054 53.088 52.037 -0.005 0.000 0.635 64 A CB -0.464 18.539 19.000 0.005 0.000 0.810 64 A HN 0.158 nan 8.150 nan 0.000 0.445 65 I N -0.208 120.335 120.570 -0.045 0.000 2.179 65 I HA -0.222 3.953 4.170 0.008 0.000 0.242 65 I C 2.385 178.495 176.117 -0.013 0.000 1.088 65 I CA 1.256 62.525 61.300 -0.052 0.000 1.357 65 I CB -0.295 37.620 38.000 -0.140 0.000 1.051 65 I HN 0.265 nan 8.210 nan 0.000 0.409 66 E N 0.541 120.733 120.200 -0.013 0.000 2.110 66 E HA -0.244 4.111 4.350 0.008 0.000 0.193 66 E C 2.134 178.744 176.600 0.017 0.000 0.988 66 E CA 0.989 57.392 56.400 0.007 0.000 0.804 66 E CB -0.453 29.249 29.700 0.003 0.000 0.745 66 E HN 0.447 nan 8.360 nan 0.000 0.458 67 R N 0.262 120.769 120.500 0.012 0.000 2.081 67 R HA -0.137 4.208 4.340 0.008 0.000 0.235 67 R C 2.312 178.627 176.300 0.026 0.000 1.131 67 R CA 1.670 57.780 56.100 0.016 0.000 0.960 67 R CB -0.201 30.106 30.300 0.011 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.436 68 M N 1.236 120.854 119.600 0.031 0.000 2.159 68 M HA -0.125 4.360 4.480 0.008 0.000 0.263 68 M C 1.630 177.975 176.300 0.075 0.000 1.063 68 M CA 1.823 57.152 55.300 0.047 0.000 1.110 68 M CB 0.000 32.630 32.600 0.050 0.000 1.374 68 M HN 0.019 nan 8.290 nan 0.000 0.411 69 K N -0.213 120.235 120.400 0.082 0.000 2.097 69 K HA -0.144 4.181 4.320 0.008 0.000 0.205 69 K C 1.604 178.266 176.600 0.104 0.000 1.050 69 K CA 1.465 57.831 56.287 0.131 0.000 0.938 69 K CB -0.317 32.255 32.500 0.121 0.000 0.718 69 K HN 0.362 nan 8.250 nan 0.000 0.442 70 D N 0.186 120.618 120.400 0.053 0.000 2.104 70 D HA -0.129 4.515 4.640 0.008 0.000 0.194 70 D C 1.864 178.165 176.300 0.002 0.000 0.994 70 D CA 1.390 55.400 54.000 0.016 0.000 0.830 70 D CB -0.465 40.342 40.800 0.011 0.000 0.959 70 D HN 0.112 nan 8.370 nan 0.000 0.452 71 T N 1.072 115.640 114.554 0.022 0.000 2.746 71 T HA -0.064 4.291 4.350 0.008 0.000 0.267 71 T C 2.193 176.912 174.700 0.031 0.000 1.039 71 T CA 0.598 62.711 62.100 0.022 0.000 1.142 71 T CB -0.264 68.622 68.868 0.031 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.468 121.733 121.223 0.072 0.000 2.093 72 L HA -0.039 4.306 4.340 0.008 0.000 0.208 72 L C 2.848 179.704 176.870 -0.023 0.000 1.085 72 L CA 1.224 56.135 54.840 0.117 0.000 0.755 72 L CB -0.531 41.685 42.059 0.261 0.000 0.904 72 L HN 0.176 nan 8.230 nan 0.000 0.435 73 R N 0.561 120.922 120.500 -0.231 0.000 2.073 73 R HA -0.214 4.131 4.340 0.008 0.000 0.234 73 R C 2.297 178.460 176.300 -0.227 0.000 1.134 73 R CA 1.840 57.590 56.100 -0.583 0.000 0.952 73 R CB -0.256 29.719 30.300 -0.543 0.000 0.850 73 R HN 0.212 nan 8.270 nan 0.000 0.433 74 I N 0.866 121.365 120.570 -0.117 0.000 2.500 74 I HA -0.035 4.140 4.170 0.008 0.000 0.252 74 I C 2.031 178.119 176.117 -0.047 0.000 1.142 74 I CA 1.237 62.494 61.300 -0.072 0.000 1.451 74 I CB -0.138 37.833 38.000 -0.049 0.000 1.093 74 I HN 0.281 nan 8.210 nan 0.000 0.430 75 A N -0.145 122.667 122.820 -0.015 0.000 1.902 75 A HA -0.298 4.027 4.320 0.008 0.000 0.217 75 A C 2.371 179.956 177.584 0.003 0.000 1.181 75 A CA 2.045 54.090 52.037 0.012 0.000 0.623 75 A CB -1.353 17.682 19.000 0.058 0.000 0.818 75 A HN 0.604 nan 8.150 nan 0.000 0.443 76 Y N 0.527 120.778 120.300 -0.081 0.000 2.114 76 Y HA -0.169 4.386 4.550 0.008 0.000 0.284 76 Y C 1.922 177.769 175.900 -0.089 0.000 1.143 76 Y CA 2.013 60.062 58.100 -0.085 0.000 1.135 76 Y CB -0.400 37.989 38.460 -0.119 0.000 0.980 76 Y HN 0.199 nan 8.280 nan 0.000 0.499 77 L N -0.312 120.766 121.223 -0.241 0.000 2.201 77 L HA -0.144 4.201 4.340 0.008 0.000 0.212 77 L C 2.217 178.945 176.870 -0.237 0.000 1.105 77 L CA 1.729 56.402 54.840 -0.279 0.000 0.775 77 L CB -0.758 41.237 42.059 -0.106 0.000 0.913 77 L HN 0.410 nan 8.230 nan 0.000 0.440 78 T N -4.533 109.922 114.554 -0.166 0.000 3.107 78 T HA 0.073 4.427 4.350 0.008 0.000 0.249 78 T C 0.636 175.267 174.700 -0.115 0.000 1.096 78 T CA -0.165 61.865 62.100 -0.116 0.000 1.012 78 T CB -0.057 68.770 68.868 -0.069 0.000 0.977 78 T HN 0.366 nan 8.240 nan 0.000 0.527 79 E N 0.305 120.404 120.200 -0.168 0.000 2.586 79 E HA -0.176 4.179 4.350 0.008 0.000 0.259 79 E C 0.228 176.806 176.600 -0.038 0.000 1.107 79 E CA 0.050 56.377 56.400 -0.122 0.000 0.754 79 E CB -2.064 27.569 29.700 -0.112 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.477 124.285 122.820 -0.020 0.000 2.440 80 A HA 0.196 4.521 4.320 0.008 0.000 0.251 80 A C 0.495 178.113 177.584 0.056 0.000 1.089 80 A CA 0.013 52.059 52.037 0.014 0.000 0.779 80 A CB 0.555 19.564 19.000 0.015 0.000 1.022 80 A HN 0.221 nan 8.150 nan 0.000 0.492 81 K N 2.639 123.073 120.400 0.056 0.000 2.379 81 K HA 0.315 4.640 4.320 0.008 0.000 0.284 81 K C -0.783 175.870 176.600 0.088 0.000 1.044 81 K CA -0.200 56.136 56.287 0.082 0.000 0.974 81 K CB 0.311 32.843 32.500 0.053 0.000 0.962 81 K HN 0.425 nan 8.250 nan 0.000 0.474 82 V N 5.128 125.126 119.914 0.141 0.000 2.461 82 V HA 0.021 4.146 4.120 0.008 0.000 0.275 82 V C 1.360 177.467 176.094 0.023 0.000 1.047 82 V CA -0.136 62.229 62.300 0.109 0.000 0.955 82 V CB 1.169 33.129 31.823 0.228 0.000 0.988 82 V HN 0.968 nan 8.190 nan 0.000 0.471 83 E N 4.627 124.824 120.200 -0.004 0.000 2.022 83 E HA 0.055 4.410 4.350 0.008 0.000 0.190 83 E C 0.305 176.863 176.600 -0.069 0.000 0.973 83 E CA 0.747 57.128 56.400 -0.031 0.000 0.816 83 E CB 0.403 30.090 29.700 -0.022 0.000 0.781 83 E HN 0.652 nan 8.360 nan 0.000 0.456 84 K N 0.026 120.382 120.400 -0.073 0.000 2.443 84 K HA 0.511 4.836 4.320 0.008 0.000 0.251 84 K C -1.146 175.376 176.600 -0.130 0.000 0.972 84 K CA -0.604 55.621 56.287 -0.103 0.000 0.833 84 K CB 2.292 34.742 32.500 -0.085 0.000 1.317 84 K HN 0.045 nan 8.250 nan 0.000 0.441 85 L N 1.168 122.280 121.223 -0.184 0.000 2.362 85 L HA 0.461 4.805 4.340 0.008 0.000 0.275 85 L C -0.695 176.038 176.870 -0.229 0.000 0.998 85 L CA -1.056 53.647 54.840 -0.229 0.000 0.820 85 L CB 1.904 43.719 42.059 -0.406 0.000 1.270 85 L HN 0.679 nan 8.230 nan 0.000 0.415 86 c N 5.026 123.486 118.600 -0.233 0.000 2.347 86 c HA 0.750 5.325 4.570 0.008 0.000 0.353 86 c C 0.160 174.048 174.090 -0.338 0.000 1.273 86 c CA -0.397 55.757 56.329 -0.292 0.000 1.861 86 c CB -0.012 42.314 42.510 -0.307 0.000 2.420 86 c HN 0.621 nan 8.230 nan 0.000 0.542 87 V N 4.732 124.449 119.914 -0.329 0.000 2.962 87 V HA 0.686 4.811 4.120 0.008 0.000 0.313 87 V C -0.853 175.076 176.094 -0.275 0.000 1.099 87 V CA -0.908 61.272 62.300 -0.201 0.000 0.971 87 V CB 1.667 33.563 31.823 0.121 0.000 1.028 87 V HN 0.927 nan 8.190 nan 0.000 0.430 88 W N 3.416 124.701 121.300 -0.026 0.000 2.311 88 W HA 0.342 5.007 4.660 0.009 0.000 0.310 88 W C 0.467 176.904 176.519 -0.137 0.000 1.274 88 W CA -0.053 57.260 57.345 -0.055 0.000 1.215 88 W CB 1.347 30.802 29.460 -0.009 0.000 1.227 88 W HN 1.016 nan 8.180 nan 0.000 0.523 89 N N 1.147 119.813 118.700 -0.056 0.000 2.235 89 N HA -0.127 4.618 4.740 0.008 0.000 0.209 89 N C 0.220 175.705 175.510 -0.042 0.000 1.122 89 N CA -0.028 52.785 53.050 -0.395 0.000 0.845 89 N CB -0.495 37.698 38.487 -0.491 0.000 1.004 89 N HN 0.257 nan 8.380 nan 0.000 0.499 90 N N 0.094 118.844 118.700 0.083 0.000 2.279 90 N HA 0.074 4.819 4.740 0.008 0.000 0.226 90 N C -0.555 175.013 175.510 0.096 0.000 1.126 90 N CA -0.061 53.041 53.050 0.087 0.000 0.846 90 N CB 0.383 38.910 38.487 0.068 0.000 1.050 90 N HN -0.023 nan 8.380 nan 0.000 0.502 91 K N -0.255 120.238 120.400 0.156 0.000 2.443 91 K HA 0.497 4.822 4.320 0.008 0.000 0.251 91 K C -0.920 175.820 176.600 0.233 0.000 0.972 91 K CA -0.399 55.983 56.287 0.159 0.000 0.833 91 K CB 1.933 34.526 32.500 0.155 0.000 1.317 91 K HN -0.079 nan 8.250 nan 0.000 0.441 92 T N 3.014 117.656 114.554 0.147 0.000 2.881 92 T HA 0.402 4.757 4.350 0.008 0.000 0.291 92 T C -2.386 172.350 174.700 0.060 0.000 0.990 92 T CA -1.286 60.876 62.100 0.103 0.000 0.976 92 T CB 1.589 70.492 68.868 0.057 0.000 0.970 92 T HN 0.287 nan 8.240 nan 0.000 0.438 93 P HA 0.171 nan 4.420 nan 0.000 0.271 93 P C -0.047 177.368 177.300 0.191 0.000 1.233 93 P CA -0.412 62.694 63.100 0.010 0.000 0.789 93 P CB 0.297 31.970 31.700 -0.046 0.000 0.951 94 H N -0.694 118.461 119.070 0.141 0.000 3.016 94 H HA 0.251 4.811 4.556 0.008 0.000 0.345 94 H C 0.239 175.790 175.328 0.372 0.000 1.066 94 H CA -0.560 55.667 56.048 0.298 0.000 1.390 94 H CB 0.406 30.437 29.762 0.449 0.000 1.344 94 H HN 0.458 nan 8.280 nan 0.000 0.605 95 A N 4.384 127.494 122.820 0.482 0.000 2.276 95 A HA 0.330 4.655 4.320 0.008 0.000 0.316 95 A C 0.093 177.935 177.584 0.429 0.000 1.229 95 A CA -0.681 51.618 52.037 0.437 0.000 0.851 95 A CB 0.221 19.474 19.000 0.423 0.000 1.165 95 A HN 0.642 nan 8.150 nan 0.000 0.513 96 I N 2.431 123.192 120.570 0.319 0.000 2.533 96 I HA 0.146 4.321 4.170 0.008 0.000 0.284 96 I C 1.324 177.514 176.117 0.122 0.000 1.109 96 I CA 0.230 61.620 61.300 0.150 0.000 1.412 96 I CB 1.444 39.514 38.000 0.116 0.000 1.396 96 I HN 0.796 nan 8.210 nan 0.000 0.543 97 A N 5.390 128.077 122.820 -0.221 0.000 2.035 97 A HA 0.712 5.037 4.320 0.008 0.000 0.208 97 A C 0.779 178.207 177.584 -0.260 0.000 1.206 97 A CA 0.712 52.473 52.037 -0.460 0.000 0.773 97 A CB 0.299 18.505 19.000 -1.323 0.000 0.878 97 A HN 0.760 nan 8.150 nan 0.000 0.469 98 A N -1.041 121.646 122.820 -0.221 0.000 2.612 98 A HA 0.678 5.003 4.320 0.008 0.000 0.293 98 A C -1.377 176.140 177.584 -0.113 0.000 1.075 98 A CA -0.244 51.707 52.037 -0.143 0.000 0.680 98 A CB 0.683 19.589 19.000 -0.158 0.000 1.279 98 A HN 0.673 nan 8.150 nan 0.000 0.411 99 I N 1.053 121.582 120.570 -0.068 0.000 2.647 99 I HA 0.682 4.857 4.170 0.008 0.000 0.295 99 I C -0.322 175.773 176.117 -0.036 0.000 1.078 99 I CA -0.323 60.948 61.300 -0.049 0.000 1.048 99 I CB 2.258 40.254 38.000 -0.007 0.000 1.239 99 I HN 0.892 nan 8.210 nan 0.000 0.421 100 S N 7.218 122.896 115.700 -0.036 0.000 2.513 100 S HA 0.742 5.217 4.470 0.008 0.000 0.299 100 S C -0.832 173.763 174.600 -0.007 0.000 1.087 100 S CA -0.880 57.307 58.200 -0.023 0.000 1.012 100 S CB 1.920 65.100 63.200 -0.032 0.000 1.044 100 S HN 0.619 nan 8.310 nan 0.000 0.485 101 M N 2.304 121.905 119.600 0.001 0.000 2.326 101 M HA 0.757 5.242 4.480 0.008 0.000 0.306 101 M C -0.590 175.713 176.300 0.005 0.000 1.054 101 M CA -0.499 54.808 55.300 0.012 0.000 0.922 101 M CB 2.242 34.854 32.600 0.020 0.000 1.632 101 M HN 1.022 nan 8.290 nan 0.000 0.436 102 A N 2.691 125.516 122.820 0.007 0.000 2.606 102 A HA 0.862 5.187 4.320 0.008 0.000 0.293 102 A C -0.817 176.772 177.584 0.008 0.000 1.082 102 A CA -0.805 51.234 52.037 0.004 0.000 0.685 102 A CB 1.265 20.264 19.000 -0.002 0.000 1.284 102 A HN 0.903 nan 8.150 nan 0.000 0.408 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.745 4.740 0.008 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667