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 2i52_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLYDPAEKYF NCTDIQRAFF EAGIKLGAIF HQYTGIPVNS ENASMAEEFI DATA SEQUENCE ERSTMIQPFV ENVRISINNV XXXXXXYSYS SLNEKMLHAE VLINYNGKKV DATA SEQUENCE LGVLNYDEGL DYPVMYAKEV L 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.694 174.600 0.156 0.000 1.055 0 S CA 0.000 58.293 58.200 0.155 0.000 1.107 0 S CB 0.000 63.318 63.200 0.196 0.000 0.593 1 L N 0.069 121.378 121.223 0.144 0.000 2.109 1 L HA 0.031 4.372 4.340 0.000 0.000 0.207 1 L C 2.384 179.354 176.870 0.167 0.000 1.086 1 L CA 1.627 56.543 54.840 0.128 0.000 0.760 1 L CB -0.615 41.504 42.059 0.099 0.000 0.910 1 L HN 0.849 nan 8.230 nan 0.000 0.437 2 Y N 0.795 121.148 120.300 0.088 0.000 2.181 2 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 2 Y C 0.910 176.953 175.900 0.238 0.000 1.146 2 Y CA 1.545 59.720 58.100 0.125 0.000 1.164 2 Y CB 0.282 38.803 38.460 0.103 0.000 0.982 2 Y HN 0.111 nan 8.280 nan 0.000 0.515 3 D N -0.684 119.837 120.400 0.201 0.000 2.405 3 D HA 0.246 4.886 4.640 0.000 0.000 0.264 3 D C -2.350 174.091 176.300 0.236 0.000 1.240 3 D CA -2.476 51.667 54.000 0.238 0.000 0.893 3 D CB 1.104 42.117 40.800 0.354 0.000 1.198 3 D HN -0.009 nan 8.370 nan 0.000 0.514 4 P HA -0.020 nan 4.420 nan 0.000 0.223 4 P C 0.670 178.118 177.300 0.246 0.000 1.144 4 P CA 0.706 63.912 63.100 0.175 0.000 0.783 4 P CB 0.348 32.121 31.700 0.123 0.000 0.771 5 A N -0.266 122.743 122.820 0.315 0.000 2.387 5 A HA 0.030 4.351 4.320 0.000 0.000 0.234 5 A C 1.939 179.871 177.584 0.581 0.000 1.253 5 A CA -0.084 52.236 52.037 0.472 0.000 0.894 5 A CB -0.780 18.457 19.000 0.396 0.000 0.963 5 A HN 0.273 nan 8.150 nan 0.000 0.508 6 E N 1.771 122.219 120.200 0.415 0.000 2.130 6 E HA -0.328 4.022 4.350 0.000 0.000 0.196 6 E C 1.686 178.507 176.600 0.368 0.000 0.998 6 E CA 1.569 58.201 56.400 0.386 0.000 0.806 6 E CB -0.609 29.257 29.700 0.277 0.000 0.738 6 E HN 0.711 nan 8.360 nan 0.000 0.459 7 K N 0.474 121.022 120.400 0.246 0.000 2.211 7 K HA -0.209 4.111 4.320 0.000 0.000 0.204 7 K C 1.468 178.076 176.600 0.013 0.000 1.047 7 K CA 1.527 57.861 56.287 0.079 0.000 0.935 7 K CB -0.481 31.991 32.500 -0.046 0.000 0.728 7 K HN 0.259 nan 8.250 nan 0.000 0.452 8 Y N 0.225 120.554 120.300 0.047 0.000 2.509 8 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 8 Y C 0.416 176.115 175.900 -0.336 0.000 1.133 8 Y CA 0.285 58.274 58.100 -0.186 0.000 1.283 8 Y CB 0.078 38.322 38.460 -0.359 0.000 1.001 8 Y HN -0.093 nan 8.280 nan 0.000 0.555 9 F N 0.405 120.413 119.950 0.096 0.000 2.492 9 F HA 0.281 4.808 4.527 -0.000 0.000 0.327 9 F C 0.568 176.367 175.800 -0.001 0.000 1.079 9 F CA -1.084 56.920 58.000 0.006 0.000 0.967 9 F CB 1.153 40.132 39.000 -0.036 0.000 1.169 9 F HN -0.095 nan 8.300 nan 0.000 0.472 10 N N -0.369 118.428 118.700 0.162 0.000 2.194 10 N HA 0.108 4.848 4.740 0.000 0.000 0.231 10 N C -0.399 175.159 175.510 0.080 0.000 1.247 10 N CA -0.392 52.717 53.050 0.097 0.000 0.884 10 N CB -0.671 37.843 38.487 0.045 0.000 1.146 10 N HN 0.492 nan 8.380 nan 0.000 0.516 11 C N 0.344 119.705 119.300 0.102 0.000 2.480 11 C HA 0.803 5.263 4.460 0.000 0.000 0.358 11 C C 1.299 176.314 174.990 0.041 0.000 1.309 11 C CA -0.643 58.409 59.018 0.056 0.000 2.465 11 C CB 0.234 28.003 27.740 0.049 0.000 2.379 11 C HN 0.475 nan 8.230 nan 0.000 0.642 12 T N -0.815 113.760 114.554 0.035 0.000 2.813 12 T HA 0.174 4.524 4.350 0.000 0.000 0.297 12 T C 0.612 175.342 174.700 0.051 0.000 1.036 12 T CA 0.207 62.336 62.100 0.047 0.000 1.044 12 T CB 0.440 69.337 68.868 0.049 0.000 0.993 12 T HN 0.726 nan 8.240 nan 0.000 0.535 13 D N 0.175 120.632 120.400 0.095 0.000 2.144 13 D HA -0.068 4.572 4.640 0.000 0.000 0.199 13 D C 1.790 178.172 176.300 0.137 0.000 0.984 13 D CA 0.678 54.782 54.000 0.172 0.000 0.834 13 D CB -0.300 40.612 40.800 0.187 0.000 0.955 13 D HN 0.512 nan 8.370 nan 0.000 0.465 14 I N 1.005 121.651 120.570 0.126 0.000 2.252 14 I HA -0.236 3.934 4.170 0.000 0.000 0.245 14 I C 2.080 178.352 176.117 0.258 0.000 1.102 14 I CA 1.395 62.802 61.300 0.178 0.000 1.385 14 I CB -0.226 37.894 38.000 0.199 0.000 1.064 14 I HN -0.053 nan 8.210 nan 0.000 0.414 15 Q N -0.416 119.483 119.800 0.166 0.000 2.096 15 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 15 Q C 2.355 178.432 176.000 0.129 0.000 0.982 15 Q CA 1.805 57.698 55.803 0.150 0.000 0.850 15 Q CB -0.283 28.489 28.738 0.056 0.000 0.901 15 Q HN 0.297 nan 8.270 nan 0.000 0.422 16 R N 0.829 121.304 120.500 -0.042 0.000 2.081 16 R HA -0.119 4.221 4.340 0.000 0.000 0.235 16 R C 1.905 178.124 176.300 -0.136 0.000 1.131 16 R CA 1.713 57.654 56.100 -0.265 0.000 0.960 16 R CB -0.719 29.066 30.300 -0.857 0.000 0.856 16 R HN 0.261 nan 8.270 nan 0.000 0.436 17 A N -0.664 122.123 122.820 -0.054 0.000 1.898 17 A HA -0.074 4.246 4.320 0.000 0.000 0.216 17 A C 2.120 179.686 177.584 -0.032 0.000 1.181 17 A CA 1.339 53.351 52.037 -0.041 0.000 0.620 17 A CB -0.764 18.212 19.000 -0.040 0.000 0.819 17 A HN 0.379 nan 8.150 nan 0.000 0.442 18 F N -1.419 118.552 119.950 0.036 0.000 2.134 18 F HA -0.114 4.413 4.527 0.000 0.000 0.299 18 F C 2.010 177.863 175.800 0.087 0.000 1.097 18 F CA 1.688 59.721 58.000 0.056 0.000 1.264 18 F CB -0.531 38.509 39.000 0.066 0.000 1.001 18 F HN 0.367 nan 8.300 nan 0.000 0.479 19 F N 1.388 121.424 119.950 0.144 0.000 2.102 19 F HA -0.186 4.341 4.527 0.000 0.000 0.298 19 F C 2.371 178.202 175.800 0.052 0.000 1.105 19 F CA 1.659 59.711 58.000 0.087 0.000 1.239 19 F CB -0.527 38.514 39.000 0.070 0.000 0.991 19 F HN -0.127 nan 8.300 nan 0.000 0.474 20 E N 0.602 120.750 120.200 -0.086 0.000 2.153 20 E HA -0.176 4.174 4.350 0.000 0.000 0.194 20 E C 2.406 178.933 176.600 -0.121 0.000 0.988 20 E CA 1.106 57.414 56.400 -0.153 0.000 0.811 20 E CB -0.822 28.884 29.700 0.010 0.000 0.746 20 E HN 0.511 nan 8.360 nan 0.000 0.466 21 A N 1.249 124.022 122.820 -0.078 0.000 1.933 21 A HA -0.061 4.259 4.320 0.000 0.000 0.218 21 A C 2.483 180.024 177.584 -0.072 0.000 1.175 21 A CA 1.802 53.791 52.037 -0.080 0.000 0.628 21 A CB -0.999 17.933 19.000 -0.112 0.000 0.814 21 A HN 0.332 nan 8.150 nan 0.000 0.444 22 G N 0.260 109.023 108.800 -0.061 0.000 2.433 22 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 22 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 22 G C 1.529 176.361 174.900 -0.113 0.000 1.186 22 G CA 1.128 46.193 45.100 -0.057 0.000 0.779 22 G HN 0.470 nan 8.290 nan 0.000 0.543 23 I N 0.421 120.849 120.570 -0.236 0.000 2.118 23 I HA -0.238 3.932 4.170 0.000 0.000 0.241 23 I C 2.832 178.891 176.117 -0.096 0.000 1.070 23 I CA 1.581 62.753 61.300 -0.213 0.000 1.327 23 I CB -0.171 37.641 38.000 -0.314 0.000 1.034 23 I HN 0.044 nan 8.210 nan 0.000 0.405 24 K N 0.773 121.124 120.400 -0.082 0.000 2.057 24 K HA -0.089 4.232 4.320 0.000 0.000 0.207 24 K C 1.960 178.561 176.600 0.001 0.000 1.049 24 K CA 1.342 57.608 56.287 -0.035 0.000 0.931 24 K CB -0.432 32.044 32.500 -0.040 0.000 0.714 24 K HN 0.260 nan 8.250 nan 0.000 0.440 25 L N -0.782 120.433 121.223 -0.014 0.000 2.056 25 L HA -0.073 4.268 4.340 0.000 0.000 0.207 25 L C 2.383 179.301 176.870 0.080 0.000 1.078 25 L CA 1.446 56.293 54.840 0.011 0.000 0.749 25 L CB -0.935 41.103 42.059 -0.034 0.000 0.901 25 L HN 0.351 nan 8.230 nan 0.000 0.433 26 G N -0.133 108.710 108.800 0.071 0.000 2.421 26 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 26 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 26 G C 1.799 176.831 174.900 0.219 0.000 1.171 26 G CA 0.887 46.082 45.100 0.158 0.000 0.775 26 G HN 0.451 nan 8.290 nan 0.000 0.543 27 A N 0.795 123.677 122.820 0.103 0.000 1.883 27 A HA -0.040 4.281 4.320 0.000 0.000 0.217 27 A C 2.435 180.080 177.584 0.102 0.000 1.186 27 A CA 1.544 53.624 52.037 0.071 0.000 0.624 27 A CB -0.459 18.553 19.000 0.020 0.000 0.822 27 A HN 0.380 nan 8.150 nan 0.000 0.444 28 I N -2.115 118.559 120.570 0.173 0.000 2.179 28 I HA -0.245 3.925 4.170 0.000 0.000 0.242 28 I C 2.355 178.625 176.117 0.256 0.000 1.088 28 I CA 1.754 63.236 61.300 0.303 0.000 1.357 28 I CB -0.324 37.807 38.000 0.219 0.000 1.051 28 I HN 0.455 nan 8.210 nan 0.000 0.409 29 F N 0.984 120.960 119.950 0.044 0.000 2.102 29 F HA -0.272 4.256 4.527 0.001 0.000 0.298 29 F C 2.667 178.358 175.800 -0.183 0.000 1.105 29 F CA 1.880 59.832 58.000 -0.080 0.000 1.239 29 F CB -0.326 38.581 39.000 -0.155 0.000 0.991 29 F HN 0.137 nan 8.300 nan 0.000 0.474 30 H N -1.489 117.620 119.070 0.065 0.000 2.512 30 H HA -0.024 4.532 4.556 0.000 0.000 0.279 30 H C 1.908 177.142 175.328 -0.157 0.000 0.999 30 H CA 1.147 57.164 56.048 -0.051 0.000 1.283 30 H CB 0.004 29.796 29.762 0.049 0.000 1.421 30 H HN 0.317 nan 8.280 nan 0.000 0.554 31 Q N 0.426 120.132 119.800 -0.156 0.000 2.096 31 Q HA -0.079 4.261 4.340 0.000 0.000 0.197 31 Q C 1.063 176.774 176.000 -0.481 0.000 0.964 31 Q CA 1.400 56.939 55.803 -0.439 0.000 0.838 31 Q CB 0.059 28.293 28.738 -0.840 0.000 0.906 31 Q HN 0.394 nan 8.270 nan 0.000 0.444 32 Y N -0.312 119.967 120.300 -0.035 0.000 2.481 32 Y HA 0.235 4.785 4.550 -0.000 0.000 0.258 32 Y C 0.585 176.442 175.900 -0.071 0.000 1.103 32 Y CA 0.294 58.389 58.100 -0.007 0.000 1.287 32 Y CB -0.290 38.184 38.460 0.025 0.000 1.108 32 Y HN -0.043 nan 8.280 nan 0.000 0.529 33 T N -1.222 113.278 114.554 -0.091 0.000 2.934 33 T HA 0.370 4.721 4.350 0.000 0.000 0.306 33 T C 1.471 176.107 174.700 -0.107 0.000 1.042 33 T CA 0.603 62.593 62.100 -0.183 0.000 1.145 33 T CB 0.937 69.538 68.868 -0.446 0.000 0.982 33 T HN 0.678 nan 8.240 nan 0.000 0.544 34 G N 2.193 110.952 108.800 -0.069 0.000 2.232 34 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 34 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 34 G C 0.165 175.072 174.900 0.012 0.000 0.996 34 G CA -0.248 44.832 45.100 -0.034 0.000 0.626 34 G HN 0.791 nan 8.290 nan 0.000 0.509 35 I N 3.200 123.792 120.570 0.036 0.000 2.775 35 I HA 0.189 4.360 4.170 0.000 0.000 0.290 35 I C -1.639 174.514 176.117 0.059 0.000 1.203 35 I CA -2.149 59.182 61.300 0.051 0.000 1.433 35 I CB -0.022 38.032 38.000 0.090 0.000 1.354 35 I HN 0.004 nan 8.210 nan 0.000 0.579 36 P HA 0.187 nan 4.420 nan 0.000 0.276 36 P C -0.703 176.649 177.300 0.087 0.000 1.243 36 P CA 0.005 63.179 63.100 0.123 0.000 0.768 36 P CB 0.732 32.386 31.700 -0.076 0.000 0.856 37 V N 0.997 121.006 119.914 0.158 0.000 2.841 37 V HA 0.818 4.938 4.120 0.000 0.000 0.310 37 V C -0.652 175.518 176.094 0.126 0.000 1.090 37 V CA -0.924 61.432 62.300 0.094 0.000 0.930 37 V CB 2.065 33.922 31.823 0.057 0.000 1.014 37 V HN 0.674 nan 8.190 nan 0.000 0.425 38 N N 1.316 120.067 118.700 0.084 0.000 3.157 38 N HA 0.412 5.153 4.740 0.000 0.000 0.291 38 N C 0.482 176.017 175.510 0.042 0.000 1.515 38 N CA -0.192 52.904 53.050 0.077 0.000 0.807 38 N CB 1.107 39.657 38.487 0.105 0.000 1.672 38 N HN 0.350 nan 8.380 nan 0.000 0.592 39 S N -0.777 114.943 115.700 0.034 0.000 2.442 39 S HA -0.072 4.398 4.470 0.000 0.000 0.236 39 S C 0.812 175.421 174.600 0.015 0.000 1.007 39 S CA 1.001 59.214 58.200 0.021 0.000 0.965 39 S CB -0.366 62.845 63.200 0.018 0.000 0.773 39 S HN 0.563 nan 8.310 nan 0.000 0.504 40 E N 1.024 121.233 120.200 0.015 0.000 2.364 40 E HA 0.035 4.385 4.350 0.000 0.000 0.196 40 E C 1.212 177.813 176.600 0.001 0.000 0.990 40 E CA 0.279 56.683 56.400 0.007 0.000 0.886 40 E CB 0.034 29.737 29.700 0.005 0.000 0.866 40 E HN 0.510 nan 8.360 nan 0.000 0.493 41 N N 0.351 119.052 118.700 0.002 0.000 2.187 41 N HA 0.110 4.850 4.740 0.000 0.000 0.212 41 N C 1.310 176.821 175.510 0.002 0.000 1.152 41 N CA 0.463 53.509 53.050 -0.007 0.000 0.872 41 N CB 0.417 38.890 38.487 -0.025 0.000 1.025 41 N HN -0.035 nan 8.380 nan 0.000 0.514 42 A N 1.051 123.877 122.820 0.011 0.000 1.883 42 A HA -0.092 4.229 4.320 0.000 0.000 0.217 42 A C 2.360 179.954 177.584 0.015 0.000 1.186 42 A CA 1.818 53.864 52.037 0.016 0.000 0.624 42 A CB -0.895 18.115 19.000 0.017 0.000 0.822 42 A HN 0.361 nan 8.150 nan 0.000 0.444 43 S N -0.943 114.764 115.700 0.011 0.000 2.368 43 S HA -0.194 4.276 4.470 0.000 0.000 0.225 43 S C 2.049 176.659 174.600 0.017 0.000 1.030 43 S CA 1.694 59.901 58.200 0.012 0.000 0.999 43 S CB -0.387 62.818 63.200 0.008 0.000 0.844 43 S HN 0.624 nan 8.310 nan 0.000 0.459 44 M N 1.197 120.805 119.600 0.014 0.000 2.117 44 M HA -0.155 4.325 4.480 0.000 0.000 0.262 44 M C 2.159 178.489 176.300 0.049 0.000 1.065 44 M CA 1.629 56.941 55.300 0.020 0.000 1.114 44 M CB -0.361 32.236 32.600 -0.006 0.000 1.361 44 M HN 0.384 nan 8.290 nan 0.000 0.408 45 A N 0.152 122.995 122.820 0.037 0.000 1.902 45 A HA -0.204 4.116 4.320 0.000 0.000 0.217 45 A C 1.797 179.434 177.584 0.089 0.000 1.181 45 A CA 1.965 54.048 52.037 0.077 0.000 0.623 45 A CB -0.797 18.230 19.000 0.045 0.000 0.818 45 A HN 0.658 nan 8.150 nan 0.000 0.443 46 E N -0.232 119.989 120.200 0.035 0.000 2.058 46 E HA -0.214 4.136 4.350 0.000 0.000 0.194 46 E C 2.031 178.621 176.600 -0.016 0.000 0.997 46 E CA 1.505 57.904 56.400 -0.001 0.000 0.801 46 E CB -0.201 29.502 29.700 0.005 0.000 0.746 46 E HN 0.724 nan 8.360 nan 0.000 0.450 47 E N 0.052 120.262 120.200 0.017 0.000 2.150 47 E HA -0.171 4.179 4.350 0.000 0.000 0.193 47 E C 1.905 178.518 176.600 0.023 0.000 0.985 47 E CA 0.608 57.014 56.400 0.011 0.000 0.814 47 E CB -0.168 29.547 29.700 0.025 0.000 0.752 47 E HN 0.214 nan 8.360 nan 0.000 0.466 48 F N 1.847 121.744 119.950 -0.088 0.000 2.095 48 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 48 F C 1.977 177.671 175.800 -0.177 0.000 1.104 48 F CA 1.421 59.364 58.000 -0.096 0.000 1.232 48 F CB -0.227 38.730 39.000 -0.072 0.000 0.987 48 F HN -0.129 nan 8.300 nan 0.000 0.475 49 I N 0.401 120.694 120.570 -0.461 0.000 2.226 49 I HA -0.269 3.901 4.170 0.000 0.000 0.245 49 I C 2.334 178.174 176.117 -0.462 0.000 1.100 49 I CA 1.685 62.512 61.300 -0.790 0.000 1.374 49 I CB -0.691 36.867 38.000 -0.736 0.000 1.057 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 E N 0.700 120.745 120.200 -0.258 0.000 2.038 50 E HA -0.239 4.111 4.350 0.000 0.000 0.195 50 E C 2.395 178.904 176.600 -0.151 0.000 1.000 50 E CA 1.295 57.599 56.400 -0.160 0.000 0.803 50 E CB -0.107 29.539 29.700 -0.090 0.000 0.750 50 E HN 0.370 nan 8.360 nan 0.000 0.448 51 R N 0.189 120.601 120.500 -0.145 0.000 2.115 51 R HA -0.030 4.310 4.340 0.000 0.000 0.230 51 R C 2.517 178.732 176.300 -0.142 0.000 1.111 51 R CA 1.123 57.157 56.100 -0.110 0.000 0.976 51 R CB 0.014 30.277 30.300 -0.061 0.000 0.870 51 R HN 0.028 nan 8.270 nan 0.000 0.445 52 S N -0.254 115.297 115.700 -0.248 0.000 2.355 52 S HA -0.102 4.369 4.470 0.000 0.000 0.222 52 S C 1.865 176.384 174.600 -0.136 0.000 1.031 52 S CA 1.687 59.752 58.200 -0.226 0.000 0.993 52 S CB -0.172 62.793 63.200 -0.391 0.000 0.859 52 S HN 0.362 nan 8.310 nan 0.000 0.453 53 T N 2.592 117.057 114.554 -0.149 0.000 2.788 53 T HA 0.028 4.379 4.350 0.000 0.000 0.268 53 T C 1.761 176.416 174.700 -0.075 0.000 1.044 53 T CA 0.901 62.949 62.100 -0.086 0.000 1.139 53 T CB -0.244 68.570 68.868 -0.090 0.000 0.867 53 T HN 0.200 nan 8.240 nan 0.000 0.454 54 M N 1.405 120.956 119.600 -0.081 0.000 2.267 54 M HA 0.028 4.508 4.480 0.000 0.000 0.263 54 M C 2.227 178.491 176.300 -0.060 0.000 1.063 54 M CA 1.131 56.395 55.300 -0.061 0.000 1.090 54 M CB -0.974 31.594 32.600 -0.054 0.000 1.392 54 M HN 0.461 nan 8.290 nan 0.000 0.422 55 I N -2.261 118.269 120.570 -0.067 0.000 3.428 55 I HA -0.014 4.157 4.170 0.000 0.000 0.286 55 I C 0.545 176.608 176.117 -0.090 0.000 1.287 55 I CA -0.019 61.240 61.300 -0.067 0.000 1.396 55 I CB -0.182 37.784 38.000 -0.056 0.000 1.062 55 I HN 0.132 nan 8.210 nan 0.000 0.471 56 Q N 2.320 122.064 119.800 -0.094 0.000 2.368 56 Q HA 0.350 4.690 4.340 0.000 0.000 0.237 56 Q C -2.250 173.634 176.000 -0.193 0.000 0.987 56 Q CA -1.983 53.747 55.803 -0.122 0.000 0.896 56 Q CB 0.115 28.801 28.738 -0.087 0.000 1.241 56 Q HN 0.120 nan 8.270 nan 0.000 0.485 57 P HA -0.031 nan 4.420 nan 0.000 0.267 57 P C -0.975 175.989 177.300 -0.560 0.000 1.205 57 P CA 0.210 62.889 63.100 -0.701 0.000 0.765 57 P CB 0.147 31.270 31.700 -0.961 0.000 0.828 58 F N -0.354 119.578 119.950 -0.030 0.000 2.840 58 F HA -0.185 4.343 4.527 0.001 0.000 0.310 58 F C 0.152 175.963 175.800 0.017 0.000 0.688 58 F CA -0.052 57.964 58.000 0.025 0.000 1.286 58 F CB -2.578 36.462 39.000 0.068 0.000 1.612 58 F HN 0.036 nan 8.300 nan 0.000 0.335 59 V N 1.358 121.313 119.914 0.069 0.000 2.408 59 V HA 0.152 4.272 4.120 0.000 0.000 0.267 59 V C 1.269 177.384 176.094 0.035 0.000 1.047 59 V CA 0.494 62.815 62.300 0.035 0.000 0.937 59 V CB 1.551 33.364 31.823 -0.017 0.000 0.999 59 V HN 0.404 nan 8.190 nan 0.000 0.472 60 E N 4.372 124.595 120.200 0.039 0.000 2.127 60 E HA 0.055 4.405 4.350 0.000 0.000 0.191 60 E C 0.611 177.216 176.600 0.008 0.000 0.964 60 E CA 0.277 56.695 56.400 0.031 0.000 0.832 60 E CB 0.432 30.154 29.700 0.037 0.000 0.790 60 E HN 0.690 nan 8.360 nan 0.000 0.465 61 N N -0.700 117.997 118.700 -0.004 0.000 2.331 61 N HA 0.293 5.034 4.740 0.000 0.000 0.280 61 N C -1.989 173.506 175.510 -0.025 0.000 1.155 61 N CA -0.525 52.517 53.050 -0.013 0.000 0.822 61 N CB 2.451 40.932 38.487 -0.009 0.000 1.619 61 N HN -0.114 nan 8.380 nan 0.000 0.476 62 V N 1.697 121.592 119.914 -0.031 0.000 2.686 62 V HA 0.628 4.748 4.120 0.000 0.000 0.306 62 V C -0.565 175.510 176.094 -0.033 0.000 1.065 62 V CA -0.713 61.562 62.300 -0.042 0.000 0.894 62 V CB 1.896 33.681 31.823 -0.063 0.000 1.004 62 V HN 0.669 nan 8.190 nan 0.000 0.424 63 R N 4.116 124.603 120.500 -0.022 0.000 2.502 63 R HA 0.696 5.037 4.340 0.000 0.000 0.300 63 R C -1.534 174.776 176.300 0.017 0.000 0.984 63 R CA -0.366 55.734 56.100 -0.001 0.000 0.882 63 R CB 1.093 31.405 30.300 0.020 0.000 1.180 63 R HN 0.602 nan 8.270 nan 0.000 0.444 64 I N 2.606 123.181 120.570 0.008 0.000 2.412 64 I HA 0.455 4.625 4.170 0.000 0.000 0.296 64 I C -0.441 175.711 176.117 0.058 0.000 0.987 64 I CA -0.594 60.719 61.300 0.022 0.000 1.180 64 I CB 1.912 39.888 38.000 -0.040 0.000 1.340 64 I HN 0.605 nan 8.210 nan 0.000 0.455 65 S N 6.672 122.439 115.700 0.112 0.000 2.561 65 S HA 0.642 5.113 4.470 0.000 0.000 0.303 65 S C -0.332 174.318 174.600 0.083 0.000 1.110 65 S CA -0.490 57.759 58.200 0.081 0.000 1.034 65 S CB 1.823 65.052 63.200 0.048 0.000 1.010 65 S HN 0.358 nan 8.310 nan 0.000 0.482 66 I N 4.007 124.604 120.570 0.046 0.000 2.355 66 I HA 0.368 4.539 4.170 0.000 0.000 0.288 66 I C -0.288 175.844 176.117 0.026 0.000 0.999 66 I CA -0.476 60.848 61.300 0.039 0.000 1.163 66 I CB 0.922 38.940 38.000 0.030 0.000 1.316 66 I HN 0.528 nan 8.210 nan 0.000 0.454 67 N N 5.416 124.132 118.700 0.026 0.000 2.531 67 N HA 0.360 5.100 4.740 0.000 0.000 0.290 67 N C -0.377 175.136 175.510 0.005 0.000 1.257 67 N CA -0.744 52.315 53.050 0.014 0.000 0.863 67 N CB 0.832 39.330 38.487 0.018 0.000 1.320 67 N HN 0.435 nan 8.380 nan 0.000 0.538 68 N N -0.776 117.925 118.700 0.002 0.000 2.714 68 N HA -0.154 4.586 4.740 0.000 0.000 0.252 68 N C -0.285 175.219 175.510 -0.010 0.000 1.014 68 N CA 0.382 53.428 53.050 -0.006 0.000 0.735 68 N CB -1.458 37.020 38.487 -0.015 0.000 0.924 68 N HN 0.270 nan 8.380 nan 0.000 0.540 77 S N 0.252 116.097 115.700 0.241 0.000 2.574 77 S HA 0.397 4.867 4.470 0.000 0.000 0.242 77 S C -0.682 174.065 174.600 0.244 0.000 0.982 77 S CA -0.151 58.156 58.200 0.178 0.000 0.977 77 S CB -0.473 62.809 63.200 0.137 0.000 0.814 77 S HN 0.645 nan 8.310 nan 0.000 0.464 78 Y N -1.674 118.665 120.300 0.065 0.000 2.656 78 Y HA 0.795 5.346 4.550 0.001 0.000 0.334 78 Y C -1.162 174.746 175.900 0.013 0.000 1.179 78 Y CA -1.174 56.943 58.100 0.028 0.000 1.050 78 Y CB 0.593 39.063 38.460 0.018 0.000 1.308 78 Y HN 0.005 nan 8.280 nan 0.000 0.456 79 S N 0.364 115.994 115.700 -0.117 0.000 2.599 79 S HA 0.590 5.060 4.470 0.000 0.000 0.294 79 S C -1.176 173.406 174.600 -0.030 0.000 1.094 79 S CA -1.183 56.888 58.200 -0.215 0.000 0.931 79 S CB 1.723 64.855 63.200 -0.113 0.000 1.093 79 S HN 0.664 nan 8.310 nan 0.000 0.488 80 S N 1.829 117.485 115.700 -0.073 0.000 2.505 80 S HA 0.203 4.673 4.470 0.000 0.000 0.276 80 S C 0.017 174.600 174.600 -0.028 0.000 1.274 80 S CA -0.546 57.651 58.200 -0.004 0.000 1.053 80 S CB -0.064 63.114 63.200 -0.037 0.000 0.919 80 S HN 0.550 nan 8.310 nan 0.000 0.490 81 L N 5.216 126.436 121.223 -0.005 0.000 2.660 81 L HA 0.078 4.418 4.340 0.000 0.000 0.272 81 L C 0.176 176.997 176.870 -0.081 0.000 1.194 81 L CA 0.470 55.294 54.840 -0.026 0.000 0.945 81 L CB -0.608 41.455 42.059 0.006 0.000 1.212 81 L HN 0.777 nan 8.230 nan 0.000 0.490 82 N N 1.894 120.536 118.700 -0.096 0.000 2.619 82 N HA 0.267 5.007 4.740 0.000 0.000 0.294 82 N C 0.384 175.814 175.510 -0.134 0.000 1.279 82 N CA -0.157 52.810 53.050 -0.137 0.000 0.867 82 N CB 0.308 38.720 38.487 -0.125 0.000 1.329 82 N HN 0.592 nan 8.380 nan 0.000 0.557 83 E N -0.206 119.920 120.200 -0.122 0.000 2.209 83 E HA -0.215 4.135 4.350 0.000 0.000 0.196 83 E C 0.587 177.126 176.600 -0.101 0.000 0.993 83 E CA 1.090 57.516 56.400 0.044 0.000 0.819 83 E CB -0.250 29.601 29.700 0.251 0.000 0.745 83 E HN 0.597 nan 8.360 nan 0.000 0.477 84 K N -0.147 120.031 120.400 -0.371 0.000 2.365 84 K HA 0.093 4.413 4.320 0.000 0.000 0.197 84 K C 1.891 178.395 176.600 -0.159 0.000 1.042 84 K CA 0.902 56.852 56.287 -0.561 0.000 0.987 84 K CB 0.081 32.215 32.500 -0.611 0.000 0.779 84 K HN 0.241 nan 8.250 nan 0.000 0.484 85 M N 0.218 119.770 119.600 -0.080 0.000 2.534 85 M HA 0.065 4.545 4.480 0.000 0.000 0.263 85 M C 0.135 176.464 176.300 0.048 0.000 1.152 85 M CA 0.094 55.387 55.300 -0.013 0.000 1.145 85 M CB 0.364 32.948 32.600 -0.027 0.000 1.333 85 M HN -0.008 nan 8.290 nan 0.000 0.477 86 L N 0.970 122.234 121.223 0.070 0.000 2.264 86 L HA 0.334 4.674 4.340 0.000 0.000 0.289 86 L C -0.837 176.136 176.870 0.171 0.000 1.044 86 L CA -0.119 54.782 54.840 0.103 0.000 0.807 86 L CB 0.235 42.339 42.059 0.074 0.000 1.192 86 L HN 0.069 nan 8.230 nan 0.000 0.425 87 H N 4.135 123.241 119.070 0.061 0.000 2.538 87 H HA 0.851 5.407 4.556 0.000 0.000 0.353 87 H C -1.256 174.088 175.328 0.028 0.000 1.109 87 H CA -0.179 55.905 56.048 0.059 0.000 1.192 87 H CB 1.656 31.450 29.762 0.055 0.000 1.555 87 H HN 0.829 nan 8.280 nan 0.000 0.518 88 A N 4.102 126.702 122.820 -0.367 0.000 2.422 88 A HA 0.504 4.825 4.320 0.000 0.000 0.302 88 A C -1.216 176.198 177.584 -0.283 0.000 1.041 88 A CA -0.801 51.116 52.037 -0.200 0.000 0.708 88 A CB 1.480 20.416 19.000 -0.106 0.000 1.257 88 A HN 0.827 nan 8.150 nan 0.000 0.414 89 E N 1.015 121.137 120.200 -0.129 0.000 2.220 89 E HA 0.502 4.852 4.350 0.000 0.000 0.256 89 E C -1.449 175.099 176.600 -0.086 0.000 0.881 89 E CA -0.523 55.810 56.400 -0.113 0.000 0.766 89 E CB 2.314 32.000 29.700 -0.023 0.000 1.187 89 E HN 0.335 nan 8.360 nan 0.000 0.419 90 V N 4.187 124.038 119.914 -0.105 0.000 2.378 90 V HA 0.234 4.354 4.120 0.000 0.000 0.288 90 V C -0.702 175.347 176.094 -0.075 0.000 1.016 90 V CA -0.804 61.449 62.300 -0.078 0.000 0.840 90 V CB 1.340 33.118 31.823 -0.075 0.000 0.994 90 V HN 0.525 nan 8.190 nan 0.000 0.431 91 L N 7.162 128.355 121.223 -0.050 0.000 2.261 91 L HA 0.504 4.845 4.340 0.000 0.000 0.289 91 L C -0.330 176.528 176.870 -0.019 0.000 1.059 91 L CA 0.331 55.146 54.840 -0.042 0.000 0.816 91 L CB 0.485 42.528 42.059 -0.026 0.000 1.191 91 L HN 0.373 nan 8.230 nan 0.000 0.431 92 I N 5.049 125.601 120.570 -0.029 0.000 2.385 92 I HA 0.333 4.503 4.170 0.000 0.000 0.294 92 I C -0.054 176.087 176.117 0.039 0.000 0.988 92 I CA -0.308 61.004 61.300 0.020 0.000 1.265 92 I CB 1.306 39.300 38.000 -0.011 0.000 1.388 92 I HN 0.615 nan 8.210 nan 0.000 0.480 93 N N 6.414 125.185 118.700 0.117 0.000 2.531 93 N HA 0.156 4.896 4.740 0.000 0.000 0.268 93 N C -1.820 173.811 175.510 0.202 0.000 1.023 93 N CA -0.378 52.743 53.050 0.117 0.000 0.896 93 N CB 1.070 39.614 38.487 0.095 0.000 1.233 93 N HN 0.416 nan 8.380 nan 0.000 0.512 94 Y N 4.132 124.421 120.300 -0.018 0.000 2.356 94 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 94 Y C 0.130 176.011 175.900 -0.031 0.000 0.958 94 Y CA -0.354 57.682 58.100 -0.107 0.000 1.196 94 Y CB 0.480 38.727 38.460 -0.354 0.000 1.137 94 Y HN 0.539 nan 8.280 nan 0.000 0.485 95 N N 4.237 122.667 118.700 -0.451 0.000 2.721 95 N HA -0.214 4.526 4.740 0.000 0.000 0.249 95 N C 0.987 176.403 175.510 -0.156 0.000 1.072 95 N CA 1.664 54.495 53.050 -0.366 0.000 0.710 95 N CB -1.217 37.030 38.487 -0.400 0.000 0.993 95 N HN 1.258 nan 8.380 nan 0.000 0.547 96 G N -2.039 106.704 108.800 -0.094 0.000 2.205 96 G HA2 -0.362 3.598 3.960 0.000 0.000 0.261 96 G HA3 -0.362 3.598 3.960 0.000 0.000 0.261 96 G C 0.004 174.896 174.900 -0.013 0.000 0.980 96 G CA 0.721 45.792 45.100 -0.047 0.000 0.632 96 G HN 0.351 nan 8.290 nan 0.000 0.533 97 K N 1.139 121.543 120.400 0.007 0.000 2.258 97 K HA 0.497 4.817 4.320 0.000 0.000 0.284 97 K C 0.246 176.855 176.600 0.014 0.000 1.051 97 K CA 0.010 56.314 56.287 0.027 0.000 0.923 97 K CB 1.284 33.822 32.500 0.064 0.000 1.046 97 K HN 0.396 nan 8.250 nan 0.000 0.474 98 K N 1.436 121.827 120.400 -0.014 0.000 2.292 98 K HA 0.495 4.815 4.320 0.000 0.000 0.257 98 K C -0.846 175.685 176.600 -0.115 0.000 0.940 98 K CA -0.781 55.481 56.287 -0.042 0.000 0.811 98 K CB 2.000 34.486 32.500 -0.023 0.000 1.120 98 K HN 0.131 nan 8.250 nan 0.000 0.428 99 V N 3.921 123.732 119.914 -0.172 0.000 2.577 99 V HA 0.258 4.378 4.120 0.000 0.000 0.303 99 V C -1.199 174.765 176.094 -0.216 0.000 1.042 99 V CA -0.927 61.181 62.300 -0.320 0.000 0.872 99 V CB 1.755 33.197 31.823 -0.634 0.000 0.998 99 V HN 0.568 nan 8.190 nan 0.000 0.423 100 L N 5.194 126.308 121.223 -0.181 0.000 2.261 100 L HA 0.794 5.134 4.340 0.000 0.000 0.289 100 L C 0.630 177.390 176.870 -0.184 0.000 1.059 100 L CA 0.478 55.235 54.840 -0.139 0.000 0.816 100 L CB 0.756 42.765 42.059 -0.083 0.000 1.191 100 L HN 0.712 nan 8.230 nan 0.000 0.431 101 G N 4.621 113.308 108.800 -0.190 0.000 2.356 101 G HA2 0.573 4.533 3.960 0.000 0.000 0.298 101 G HA3 0.573 4.533 3.960 0.000 0.000 0.298 101 G C -1.303 173.412 174.900 -0.309 0.000 1.145 101 G CA -0.394 44.571 45.100 -0.226 0.000 0.850 101 G HN 0.494 nan 8.290 nan 0.000 0.487 102 V N 2.801 122.410 119.914 -0.508 0.000 2.638 102 V HA 0.439 4.559 4.120 0.000 0.000 0.306 102 V C -0.644 175.162 176.094 -0.480 0.000 1.052 102 V CA -0.828 61.109 62.300 -0.606 0.000 0.885 102 V CB 1.669 32.917 31.823 -0.958 0.000 0.999 102 V HN 0.741 nan 8.190 nan 0.000 0.424 103 L N 4.491 125.494 121.223 -0.366 0.000 2.287 103 L HA 0.763 5.104 4.340 0.000 0.000 0.287 103 L C -0.675 176.067 176.870 -0.214 0.000 1.022 103 L CA 0.259 54.975 54.840 -0.206 0.000 0.814 103 L CB 1.235 43.231 42.059 -0.104 0.000 1.217 103 L HN 0.765 nan 8.230 nan 0.000 0.420 104 N N 3.120 121.829 118.700 0.016 0.000 2.425 104 N HA 0.265 5.005 4.740 0.000 0.000 0.289 104 N C -1.859 173.776 175.510 0.208 0.000 1.074 104 N CA -0.487 52.682 53.050 0.199 0.000 0.905 104 N CB 1.071 39.761 38.487 0.337 0.000 1.586 104 N HN 0.526 nan 8.380 nan 0.000 0.490 105 Y N 2.425 122.806 120.300 0.136 0.000 2.465 105 Y HA 0.174 4.724 4.550 0.000 0.000 0.331 105 Y C -0.188 175.777 175.900 0.107 0.000 1.102 105 Y CA 0.305 58.462 58.100 0.096 0.000 1.358 105 Y CB 0.513 39.026 38.460 0.087 0.000 1.213 105 Y HN 0.434 nan 8.280 nan 0.000 0.525 106 D N 6.043 126.201 120.400 -0.404 0.000 2.373 106 D HA 0.062 4.703 4.640 0.000 0.000 0.227 106 D C 0.426 176.528 176.300 -0.330 0.000 1.091 106 D CA -0.091 53.775 54.000 -0.223 0.000 0.840 106 D CB 1.105 41.828 40.800 -0.128 0.000 1.060 106 D HN 0.721 nan 8.370 nan 0.000 0.502 107 E N 2.406 122.570 120.200 -0.060 0.000 2.152 107 E HA -0.073 4.277 4.350 0.000 0.000 0.192 107 E C 1.760 178.369 176.600 0.016 0.000 0.983 107 E CA 0.525 56.960 56.400 0.059 0.000 0.818 107 E CB 0.061 29.847 29.700 0.144 0.000 0.758 107 E HN 0.732 nan 8.360 nan 0.000 0.467 108 G N 1.258 110.052 108.800 -0.010 0.000 2.421 108 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 108 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 108 G C 1.638 176.522 174.900 -0.026 0.000 1.171 108 G CA 0.453 45.547 45.100 -0.011 0.000 0.775 108 G HN 0.192 nan 8.290 nan 0.000 0.543 109 L N -0.068 121.120 121.223 -0.058 0.000 2.395 109 L HA 0.132 4.472 4.340 0.000 0.000 0.218 109 L C 1.020 177.870 176.870 -0.033 0.000 1.130 109 L CA 0.515 55.322 54.840 -0.054 0.000 0.826 109 L CB -0.356 41.667 42.059 -0.059 0.000 0.941 109 L HN 0.282 nan 8.230 nan 0.000 0.451 110 D N -0.541 119.811 120.400 -0.079 0.000 2.737 110 D HA -0.303 4.337 4.640 0.000 0.000 0.238 110 D C -0.693 175.603 176.300 -0.006 0.000 1.157 110 D CA 0.680 54.671 54.000 -0.015 0.000 0.694 110 D CB -0.871 40.003 40.800 0.124 0.000 1.021 110 D HN 0.321 nan 8.370 nan 0.000 0.420 111 Y N -0.676 119.276 120.300 -0.580 0.000 2.480 111 Y HA 0.425 4.975 4.550 0.001 0.000 0.329 111 Y C -2.545 173.115 175.900 -0.399 0.000 1.127 111 Y CA -1.997 55.918 58.100 -0.308 0.000 1.037 111 Y CB 1.800 40.163 38.460 -0.163 0.000 1.320 111 Y HN -0.103 nan 8.280 nan 0.000 0.446 112 P HA 0.156 nan 4.420 nan 0.000 0.273 112 P C -0.745 176.340 177.300 -0.358 0.000 1.428 112 P CA 0.208 63.126 63.100 -0.303 0.000 0.995 112 P CB 0.588 32.126 31.700 -0.269 0.000 1.286 113 V N 5.636 125.525 119.914 -0.042 0.000 2.521 113 V HA 0.117 4.237 4.120 0.000 0.000 0.286 113 V C 0.940 177.095 176.094 0.100 0.000 1.034 113 V CA 0.403 62.779 62.300 0.126 0.000 1.045 113 V CB 0.029 31.959 31.823 0.178 0.000 0.974 113 V HN 0.457 nan 8.190 nan 0.000 0.480 114 M N 7.139 126.795 119.600 0.092 0.000 2.149 114 M HA 0.548 5.028 4.480 0.000 0.000 0.342 114 M C -0.793 175.610 176.300 0.172 0.000 1.068 114 M CA -0.374 54.956 55.300 0.051 0.000 0.991 114 M CB 1.303 33.890 32.600 -0.021 0.000 1.596 114 M HN 0.784 nan 8.290 nan 0.000 0.439 115 Y N 0.913 121.226 120.300 0.022 0.000 2.638 115 Y HA 0.993 5.544 4.550 0.001 0.000 0.339 115 Y C -1.504 174.432 175.900 0.061 0.000 1.084 115 Y CA -1.406 56.727 58.100 0.055 0.000 1.068 115 Y CB 1.440 39.932 38.460 0.052 0.000 1.294 115 Y HN 0.703 nan 8.280 nan 0.000 0.480 116 A N 1.748 124.713 122.820 0.242 0.000 2.574 116 A HA 0.791 5.112 4.320 0.000 0.000 0.297 116 A C -1.762 175.993 177.584 0.284 0.000 1.062 116 A CA -1.157 50.953 52.037 0.120 0.000 0.686 116 A CB 1.901 20.954 19.000 0.088 0.000 1.285 116 A HN 0.700 nan 8.150 nan 0.000 0.403 117 K N 0.929 121.389 120.400 0.101 0.000 2.469 117 K HA 0.387 4.707 4.320 0.000 0.000 0.254 117 K C -0.879 175.697 176.600 -0.041 0.000 0.939 117 K CA -0.670 55.711 56.287 0.155 0.000 0.812 117 K CB 2.908 35.505 32.500 0.162 0.000 1.301 117 K HN 0.858 nan 8.250 nan 0.000 0.433 118 E N 2.006 122.244 120.200 0.064 0.000 2.384 118 E HA 0.172 4.523 4.350 0.000 0.000 0.266 118 E C -0.507 176.101 176.600 0.013 0.000 1.012 118 E CA -0.477 55.919 56.400 -0.007 0.000 0.901 118 E CB 0.754 30.529 29.700 0.125 0.000 0.967 118 E HN 0.390 nan 8.360 nan 0.000 0.435 119 V N 1.765 121.669 119.914 -0.017 0.000 3.156 119 V HA 0.537 4.657 4.120 0.000 0.000 0.311 119 V C -0.540 175.556 176.094 0.003 0.000 1.208 119 V CA -1.164 61.137 62.300 0.002 0.000 1.063 119 V CB 1.427 33.246 31.823 -0.006 0.000 1.098 119 V HN 0.575 nan 8.190 nan 0.000 0.452 120 L N 0.000 121.228 121.223 0.008 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 54.844 54.840 0.007 0.000 0.813 120 L CB 0.000 42.065 42.059 0.010 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502