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 3i9h_1_C DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.496 176.600 -0.174 0.000 0.988 2 K CA 0.000 56.161 56.287 -0.211 0.000 0.838 2 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 3 A N 1.213 123.774 122.820 -0.432 0.000 2.569 3 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 3 A C -1.549 175.901 177.584 -0.223 0.000 1.032 3 A CA -0.682 51.275 52.037 -0.134 0.000 0.669 3 A CB 1.282 20.290 19.000 0.012 0.000 1.290 3 A HN 0.159 nan 8.150 nan 0.000 0.422 4 V N 1.476 121.382 119.914 -0.014 0.000 2.407 4 V HA 0.615 4.735 4.120 -0.000 0.000 0.278 4 V C 0.100 175.975 176.094 -0.365 0.000 1.037 4 V CA -0.081 62.100 62.300 -0.198 0.000 0.900 4 V CB 1.418 33.159 31.823 -0.136 0.000 0.983 4 V HN 0.877 nan 8.190 nan 0.000 0.459 5 T N 5.954 120.262 114.554 -0.410 0.000 2.786 5 T HA 0.627 4.976 4.350 -0.000 0.000 0.283 5 T C -0.614 173.798 174.700 -0.481 0.000 0.992 5 T CA -0.094 61.767 62.100 -0.399 0.000 0.954 5 T CB 0.515 69.196 68.868 -0.312 0.000 0.934 5 T HN 0.285 nan 8.240 nan 0.000 0.440 6 F N 2.407 122.287 119.950 -0.117 0.000 2.422 6 F HA 0.609 5.135 4.527 -0.000 0.000 0.333 6 F C -0.245 175.524 175.800 -0.052 0.000 1.095 6 F CA -0.982 57.061 58.000 0.072 0.000 1.038 6 F CB 0.958 40.117 39.000 0.266 0.000 1.156 6 F HN 0.464 nan 8.300 nan 0.000 0.483 7 Y N 0.378 120.795 120.300 0.195 0.000 2.485 7 Y HA 0.238 4.788 4.550 -0.000 0.000 0.345 7 Y C 1.132 176.645 175.900 -0.645 0.000 0.998 7 Y CA -1.209 56.877 58.100 -0.023 0.000 1.059 7 Y CB 1.509 40.004 38.460 0.058 0.000 1.234 7 Y HN 0.707 nan 8.280 nan 0.000 0.461 8 E N 1.003 120.829 120.200 -0.624 0.000 2.017 8 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 8 E C -0.443 175.830 176.600 -0.544 0.000 0.997 8 E CA 1.369 57.102 56.400 -1.112 0.000 0.804 8 E CB 0.155 29.654 29.700 -0.335 0.000 0.757 8 E HN 0.689 nan 8.360 nan 0.000 0.448 9 D N 0.069 120.338 120.400 -0.217 0.000 2.387 9 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 9 D C 0.125 176.347 176.300 -0.129 0.000 1.081 9 D CA -0.549 53.363 54.000 -0.147 0.000 0.994 9 D CB 1.057 41.801 40.800 -0.094 0.000 1.127 9 D HN 0.194 nan 8.370 nan 0.000 0.513 10 I N 0.830 121.324 120.570 -0.126 0.000 2.993 10 I HA -0.130 4.040 4.170 -0.000 0.000 0.286 10 I C 0.638 176.583 176.117 -0.286 0.000 1.215 10 I CA 0.212 61.419 61.300 -0.154 0.000 1.393 10 I CB 0.164 38.040 38.000 -0.207 0.000 1.371 10 I HN 0.358 nan 8.210 nan 0.000 0.602 11 N N 5.408 123.822 118.700 -0.477 0.000 2.747 11 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 11 N C -0.496 174.566 175.510 -0.746 0.000 1.107 11 N CA 1.527 54.146 53.050 -0.718 0.000 0.707 11 N CB -1.211 37.051 38.487 -0.374 0.000 1.054 11 N HN 0.793 nan 8.380 nan 0.000 0.555 12 Y N -4.051 116.009 120.300 -0.400 0.000 4.032 12 Y HA -0.268 4.282 4.550 -0.000 0.000 0.230 12 Y C 1.290 176.970 175.900 -0.366 0.000 1.202 12 Y CA 0.304 57.876 58.100 -0.880 0.000 1.878 12 Y CB -1.723 36.069 38.460 -1.113 0.000 1.586 12 Y HN 0.308 nan 8.280 nan 0.000 0.673 13 G N -0.088 108.673 108.800 -0.064 0.000 2.531 13 G HA2 0.665 4.625 3.960 -0.000 0.000 0.313 13 G HA3 0.665 4.625 3.960 -0.000 0.000 0.313 13 G C 0.651 175.619 174.900 0.112 0.000 1.238 13 G CA 0.273 45.392 45.100 0.031 0.000 0.994 13 G HN 1.105 nan 8.290 nan 0.000 0.493 14 G N -0.991 107.867 108.800 0.097 0.000 2.601 14 G HA2 0.317 4.277 3.960 -0.000 0.000 0.252 14 G HA3 0.317 4.277 3.960 -0.000 0.000 0.252 14 G C 0.547 175.567 174.900 0.201 0.000 1.294 14 G CA 0.266 45.436 45.100 0.117 0.000 0.912 14 G HN 2.041 nan 8.290 nan 0.000 0.574 15 A N -0.372 122.603 122.820 0.258 0.000 2.386 15 A HA 0.795 5.115 4.320 -0.000 0.000 0.248 15 A C 0.830 178.648 177.584 0.390 0.000 1.082 15 A CA 1.269 53.490 52.037 0.307 0.000 0.789 15 A CB 0.419 19.623 19.000 0.340 0.000 1.025 15 A HN 2.484 nan 8.150 nan 0.000 0.490 16 S N -0.550 115.288 115.700 0.230 0.000 2.564 16 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 16 S C -1.100 173.514 174.600 0.024 0.000 1.124 16 S CA -0.652 57.584 58.200 0.061 0.000 0.869 16 S CB 1.592 64.596 63.200 -0.326 0.000 1.105 16 S HN 1.072 nan 8.310 nan 0.000 0.472 17 V N 1.499 121.423 119.914 0.017 0.000 2.733 17 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 17 V C -0.456 175.657 176.094 0.032 0.000 1.084 17 V CA -0.571 61.732 62.300 0.006 0.000 0.905 17 V CB 2.140 33.944 31.823 -0.031 0.000 1.010 17 V HN 1.008 nan 8.190 nan 0.000 0.424 18 S N 5.119 120.813 115.700 -0.011 0.000 2.525 18 S HA 0.827 5.297 4.470 -0.000 0.000 0.290 18 S C -0.610 174.013 174.600 0.038 0.000 1.152 18 S CA -0.494 57.700 58.200 -0.010 0.000 1.072 18 S CB 1.065 64.245 63.200 -0.034 0.000 1.027 18 S HN 0.506 nan 8.310 nan 0.000 0.500 19 L N 2.246 123.517 121.223 0.080 0.000 2.393 19 L HA 0.503 4.843 4.340 -0.000 0.000 0.260 19 L C -0.328 176.665 176.870 0.205 0.000 1.002 19 L CA -0.985 53.902 54.840 0.079 0.000 0.818 19 L CB 1.842 43.871 42.059 -0.050 0.000 1.369 19 L HN 0.432 nan 8.230 nan 0.000 0.412 20 Q N 0.944 120.892 119.800 0.246 0.000 2.185 20 Q HA 0.454 4.794 4.340 -0.000 0.000 0.225 20 Q C -2.310 173.846 176.000 0.260 0.000 0.983 20 Q CA -1.816 54.158 55.803 0.286 0.000 0.950 20 Q CB 0.649 29.512 28.738 0.208 0.000 1.176 20 Q HN 0.267 nan 8.270 nan 0.000 0.510 21 P HA 0.225 nan 4.420 nan 0.000 0.267 21 P C -0.463 176.818 177.300 -0.032 0.000 1.200 21 P CA 0.542 63.564 63.100 -0.129 0.000 0.772 21 P CB 0.390 31.865 31.700 -0.375 0.000 0.855 22 G N 1.236 109.958 108.800 -0.129 0.000 2.356 22 G HA2 0.123 4.083 3.960 -0.000 0.000 0.300 22 G HA3 0.123 4.083 3.960 -0.000 0.000 0.300 22 G C -1.942 172.695 174.900 -0.439 0.000 1.331 22 G CA -0.780 44.107 45.100 -0.354 0.000 0.905 22 G HN 0.406 nan 8.290 nan 0.000 0.587 23 N N 0.266 118.613 118.700 -0.587 0.000 2.476 23 N HA 0.502 5.242 4.740 -0.000 0.000 0.257 23 N C -1.568 173.843 175.510 -0.165 0.000 0.970 23 N CA -0.211 52.627 53.050 -0.353 0.000 0.938 23 N CB 1.303 39.444 38.487 -0.577 0.000 1.144 23 N HN 0.423 nan 8.380 nan 0.000 0.500 24 Y N 0.151 120.668 120.300 0.361 0.000 2.328 24 Y HA 0.283 4.833 4.550 -0.000 0.000 0.337 24 Y C 1.384 177.322 175.900 0.063 0.000 0.966 24 Y CA -0.951 57.273 58.100 0.206 0.000 1.136 24 Y CB 1.129 39.646 38.460 0.096 0.000 1.170 24 Y HN 0.321 nan 8.280 nan 0.000 0.470 25 T N 0.364 114.956 114.554 0.064 0.000 2.816 25 T HA 0.113 4.463 4.350 -0.000 0.000 0.282 25 T C 1.201 175.850 174.700 -0.086 0.000 0.993 25 T CA -0.875 61.115 62.100 -0.184 0.000 0.994 25 T CB 0.945 69.720 68.868 -0.155 0.000 1.025 25 T HN 0.684 nan 8.240 nan 0.000 0.529 26 L N 0.967 122.114 121.223 -0.126 0.000 2.043 26 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 26 L C 2.461 179.295 176.870 -0.061 0.000 1.075 26 L CA 2.590 57.380 54.840 -0.082 0.000 0.752 26 L CB -1.558 40.455 42.059 -0.078 0.000 0.891 26 L HN 0.972 nan 8.230 nan 0.000 0.432 27 S N -0.528 115.141 115.700 -0.053 0.000 2.370 27 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 27 S C 1.841 176.428 174.600 -0.021 0.000 1.033 27 S CA 1.739 59.916 58.200 -0.037 0.000 1.011 27 S CB -0.060 63.122 63.200 -0.031 0.000 0.852 27 S HN 0.676 nan 8.310 nan 0.000 0.457 28 Q N 0.082 119.887 119.800 0.010 0.000 2.172 28 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 28 Q C 2.247 178.268 176.000 0.035 0.000 0.964 28 Q CA 1.046 56.886 55.803 0.062 0.000 0.855 28 Q CB -0.197 28.631 28.738 0.151 0.000 0.918 28 Q HN 0.498 nan 8.270 nan 0.000 0.444 29 L N 0.702 121.916 121.223 -0.014 0.000 2.027 29 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 29 L C 1.874 178.653 176.870 -0.151 0.000 1.074 29 L CA 0.718 55.488 54.840 -0.117 0.000 0.745 29 L CB -0.441 41.529 42.059 -0.149 0.000 0.898 29 L HN 0.244 nan 8.230 nan 0.000 0.433 30 N N -0.443 118.184 118.700 -0.121 0.000 2.104 30 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 30 N C 1.813 177.258 175.510 -0.109 0.000 1.024 30 N CA 1.796 54.768 53.050 -0.130 0.000 0.853 30 N CB -0.612 37.819 38.487 -0.093 0.000 1.008 30 N HN 0.233 nan 8.380 nan 0.000 0.424 31 T N 0.426 114.938 114.554 -0.070 0.000 2.833 31 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 31 T C 1.566 176.229 174.700 -0.062 0.000 1.054 31 T CA 1.236 63.306 62.100 -0.049 0.000 1.135 31 T CB -0.215 68.644 68.868 -0.016 0.000 0.869 31 T HN 0.355 nan 8.240 nan 0.000 0.466 32 A N 0.529 123.298 122.820 -0.084 0.000 2.259 32 A HA 0.247 4.567 4.320 -0.000 0.000 0.208 32 A C 0.938 178.432 177.584 -0.150 0.000 1.201 32 A CA 0.238 52.215 52.037 -0.102 0.000 0.824 32 A CB -0.363 18.562 19.000 -0.125 0.000 0.838 32 A HN 0.554 nan 8.150 nan 0.000 0.485 33 K N -1.771 118.524 120.400 -0.174 0.000 3.379 33 K HA -0.135 4.185 4.320 -0.000 0.000 0.300 33 K C -0.591 175.760 176.600 -0.414 0.000 1.302 33 K CA 0.878 57.028 56.287 -0.228 0.000 0.877 33 K CB -1.913 30.487 32.500 -0.166 0.000 1.343 33 K HN 0.542 nan 8.250 nan 0.000 0.488 34 I N 2.083 122.377 120.570 -0.461 0.000 2.307 34 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 34 I C -2.167 173.599 176.117 -0.585 0.000 1.021 34 I CA -2.368 58.483 61.300 -0.749 0.000 1.224 34 I CB 1.052 38.716 38.000 -0.560 0.000 1.376 34 I HN -0.184 nan 8.210 nan 0.000 0.470 35 P HA 0.091 nan 4.420 nan 0.000 0.274 35 P C -0.688 176.546 177.300 -0.111 0.000 1.237 35 P CA -0.510 62.388 63.100 -0.337 0.000 0.793 35 P CB 0.512 32.035 31.700 -0.296 0.000 0.977 36 N N 1.743 120.426 118.700 -0.027 0.000 2.508 36 N HA -0.001 4.738 4.740 -0.000 0.000 0.264 36 N C -0.455 175.126 175.510 0.119 0.000 1.216 36 N CA 0.541 53.612 53.050 0.035 0.000 0.943 36 N CB -0.557 37.940 38.487 0.017 0.000 1.113 36 N HN 0.369 nan 8.380 nan 0.000 0.447 37 D N 1.553 122.034 120.400 0.135 0.000 2.802 37 D HA -0.244 4.396 4.640 -0.000 0.000 0.229 37 D C 0.022 176.457 176.300 0.225 0.000 1.203 37 D CA 0.573 54.661 54.000 0.146 0.000 0.712 37 D CB -1.057 39.806 40.800 0.105 0.000 0.973 37 D HN 0.772 nan 8.370 nan 0.000 0.407 38 W N 0.573 121.871 121.300 -0.002 0.000 3.377 38 W HA 0.200 4.860 4.660 -0.000 0.000 0.207 38 W C 0.351 176.884 176.519 0.022 0.000 1.070 38 W CA -0.380 56.970 57.345 0.008 0.000 1.436 38 W CB 0.199 29.659 29.460 -0.000 0.000 0.721 38 W HN 0.055 nan 8.180 nan 0.000 0.816 39 M N 2.667 122.370 119.600 0.171 0.000 2.238 39 M HA 0.114 4.594 4.480 -0.000 0.000 0.350 39 M C 0.067 176.254 176.300 -0.188 0.000 1.321 39 M CA 1.163 56.394 55.300 -0.117 0.000 1.097 39 M CB 1.313 34.026 32.600 0.189 0.000 1.713 39 M HN 0.121 nan 8.290 nan 0.000 0.455 40 T N 1.910 116.316 114.554 -0.247 0.000 2.989 40 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 40 T C 0.037 174.684 174.700 -0.088 0.000 0.981 40 T CA 0.397 62.416 62.100 -0.136 0.000 0.980 40 T CB 0.336 69.153 68.868 -0.085 0.000 1.133 40 T HN 0.819 nan 8.240 nan 0.000 0.489 41 S N 1.340 117.014 115.700 -0.044 0.000 2.579 41 S HA 0.844 5.314 4.470 -0.000 0.000 0.272 41 S C -1.433 173.306 174.600 0.231 0.000 1.141 41 S CA -1.070 57.133 58.200 0.006 0.000 0.843 41 S CB 2.150 65.265 63.200 -0.141 0.000 1.122 41 S HN 0.456 nan 8.310 nan 0.000 0.468 42 L N -1.748 119.619 121.223 0.241 0.000 2.622 42 L HA 0.744 5.084 4.340 -0.000 0.000 0.258 42 L C -1.773 175.194 176.870 0.161 0.000 0.996 42 L CA -1.163 53.820 54.840 0.238 0.000 0.858 42 L CB 1.935 43.981 42.059 -0.022 0.000 1.449 42 L HN 0.665 nan 8.230 nan 0.000 0.411 43 K N 1.667 122.090 120.400 0.038 0.000 2.323 43 K HA 0.731 5.051 4.320 -0.000 0.000 0.259 43 K C -1.402 175.115 176.600 -0.138 0.000 0.947 43 K CA -0.803 55.423 56.287 -0.102 0.000 0.819 43 K CB 2.757 35.147 32.500 -0.182 0.000 1.109 43 K HN 0.457 nan 8.250 nan 0.000 0.429 44 V N 4.373 124.230 119.914 -0.095 0.000 2.487 44 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 44 V C -2.357 173.645 176.094 -0.154 0.000 1.028 44 V CA -2.382 59.876 62.300 -0.070 0.000 0.860 44 V CB 1.622 33.493 31.823 0.081 0.000 0.991 44 V HN 0.632 nan 8.190 nan 0.000 0.427 45 P HA 0.057 nan 4.420 nan 0.000 0.267 45 P C -0.000 177.143 177.300 -0.261 0.000 1.205 45 P CA 0.254 63.021 63.100 -0.556 0.000 0.765 45 P CB 0.484 31.302 31.700 -1.470 0.000 0.828 46 S N 3.131 118.738 115.700 -0.156 0.000 2.546 46 S HA 0.288 4.758 4.470 -0.000 0.000 0.290 46 S C 1.426 176.061 174.600 0.057 0.000 1.262 46 S CA 1.102 59.287 58.200 -0.025 0.000 1.083 46 S CB -1.406 61.779 63.200 -0.025 0.000 0.859 46 S HN 0.865 nan 8.310 nan 0.000 0.495 47 G N 4.060 112.949 108.800 0.148 0.000 2.179 47 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 47 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 47 G C -0.269 174.879 174.900 0.413 0.000 0.990 47 G CA -0.139 45.102 45.100 0.235 0.000 0.646 47 G HN 0.585 nan 8.290 nan 0.000 0.517 48 W N 0.786 122.127 121.300 0.069 0.000 2.509 48 W HA 0.782 5.442 4.660 -0.000 0.000 0.351 48 W C 0.304 176.898 176.519 0.125 0.000 1.107 48 W CA -0.362 57.044 57.345 0.102 0.000 1.264 48 W CB 1.452 30.970 29.460 0.095 0.000 1.312 48 W HN 0.037 nan 8.180 nan 0.000 0.608 49 T N 1.658 116.437 114.554 0.375 0.000 2.861 49 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 49 T C -1.219 173.727 174.700 0.410 0.000 1.003 49 T CA -0.592 61.693 62.100 0.307 0.000 0.977 49 T CB 1.569 70.532 68.868 0.159 0.000 0.996 49 T HN 0.056 nan 8.240 nan 0.000 0.448 50 V N 3.351 123.498 119.914 0.387 0.000 2.443 50 V HA 0.376 4.496 4.120 -0.000 0.000 0.293 50 V C -0.860 175.481 176.094 0.412 0.000 1.021 50 V CA -0.918 61.653 62.300 0.453 0.000 0.848 50 V CB 1.791 33.904 31.823 0.483 0.000 0.998 50 V HN 0.835 nan 8.190 nan 0.000 0.424 51 D N 3.896 124.539 120.400 0.407 0.000 2.412 51 D HA 0.354 4.994 4.640 -0.000 0.000 0.224 51 D C -0.339 176.115 176.300 0.258 0.000 1.093 51 D CA -0.033 54.098 54.000 0.219 0.000 0.850 51 D CB 2.247 43.160 40.800 0.188 0.000 1.046 51 D HN 0.254 nan 8.370 nan 0.000 0.507 52 V N 3.858 123.935 119.914 0.271 0.000 2.406 52 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 52 V C -0.406 175.825 176.094 0.228 0.000 1.043 52 V CA -0.457 62.095 62.300 0.421 0.000 0.915 52 V CB 0.126 32.331 31.823 0.636 0.000 0.988 52 V HN 0.319 nan 8.190 nan 0.000 0.466 53 Y N 2.685 123.172 120.300 0.312 0.000 2.360 53 Y HA 0.275 4.824 4.550 -0.000 0.000 0.337 53 Y C 1.415 177.440 175.900 0.209 0.000 1.039 53 Y CA -0.935 57.261 58.100 0.160 0.000 1.109 53 Y CB 1.324 39.854 38.460 0.117 0.000 1.201 53 Y HN 0.790 nan 8.280 nan 0.000 0.458 54 E N 0.626 120.974 120.200 0.247 0.000 2.150 54 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 54 E C -0.347 176.372 176.600 0.198 0.000 0.985 54 E CA 0.910 57.510 56.400 0.333 0.000 0.814 54 E CB 0.139 29.995 29.700 0.260 0.000 0.752 54 E HN 0.518 nan 8.360 nan 0.000 0.466 55 N N 0.761 119.540 118.700 0.131 0.000 2.525 55 N HA 0.124 4.863 4.740 -0.000 0.000 0.288 55 N C -0.810 174.690 175.510 -0.016 0.000 1.242 55 N CA -0.609 52.474 53.050 0.055 0.000 0.905 55 N CB 0.944 39.448 38.487 0.028 0.000 1.258 55 N HN 0.019 nan 8.380 nan 0.000 0.551 56 D N 0.264 120.618 120.400 -0.076 0.000 2.360 56 D HA 0.099 4.739 4.640 -0.000 0.000 0.242 56 D C 0.025 176.143 176.300 -0.303 0.000 1.184 56 D CA 0.397 54.285 54.000 -0.187 0.000 0.930 56 D CB 0.235 40.950 40.800 -0.141 0.000 1.161 56 D HN 0.367 nan 8.370 nan 0.000 0.447 57 N N 1.826 120.194 118.700 -0.553 0.000 2.735 57 N HA -0.265 4.475 4.740 -0.000 0.000 0.248 57 N C -0.248 174.901 175.510 -0.602 0.000 1.083 57 N CA 0.817 53.470 53.050 -0.661 0.000 0.703 57 N CB -1.548 36.798 38.487 -0.234 0.000 1.005 57 N HN 0.529 nan 8.380 nan 0.000 0.550 58 F N -2.501 117.207 119.950 -0.403 0.000 3.027 58 F HA -0.272 4.255 4.527 -0.000 0.000 0.276 58 F C 1.148 176.600 175.800 -0.579 0.000 0.967 58 F CA 0.966 58.334 58.000 -1.054 0.000 0.929 58 F CB -2.589 35.767 39.000 -1.073 0.000 0.873 58 F HN 0.275 nan 8.300 nan 0.000 0.787 59 T N -2.200 112.296 114.554 -0.097 0.000 2.858 59 T HA 0.911 5.261 4.350 -0.000 0.000 0.285 59 T C 0.540 175.321 174.700 0.135 0.000 1.052 59 T CA -0.299 61.840 62.100 0.065 0.000 1.009 59 T CB 2.017 70.887 68.868 0.002 0.000 1.241 59 T HN 1.752 nan 8.240 nan 0.000 0.542 60 G N 0.338 109.179 108.800 0.069 0.000 2.681 60 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.220 60 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.220 60 G C -0.157 174.697 174.900 -0.076 0.000 1.353 60 G CA -0.394 44.712 45.100 0.010 0.000 0.872 60 G HN 1.137 nan 8.290 nan 0.000 0.557 61 T N 1.597 116.000 114.554 -0.252 0.000 2.930 61 T HA 0.443 4.793 4.350 -0.000 0.000 0.306 61 T C 0.561 174.755 174.700 -0.843 0.000 1.045 61 T CA 0.640 62.398 62.100 -0.570 0.000 1.134 61 T CB 1.002 69.409 68.868 -0.769 0.000 0.961 61 T HN 0.657 nan 8.240 nan 0.000 0.545 62 K N 2.947 122.861 120.400 -0.810 0.000 2.323 62 K HA 0.262 4.582 4.320 -0.000 0.000 0.259 62 K C -1.381 174.788 176.600 -0.718 0.000 0.947 62 K CA -0.668 55.149 56.287 -0.784 0.000 0.819 62 K CB 0.991 33.110 32.500 -0.636 0.000 1.109 62 K HN 0.587 nan 8.250 nan 0.000 0.429 63 W N 3.053 124.211 121.300 -0.238 0.000 2.475 63 W HA 0.278 4.938 4.660 -0.000 0.000 0.317 63 W C -0.476 175.778 176.519 -0.442 0.000 1.046 63 W CA -0.711 56.455 57.345 -0.299 0.000 1.215 63 W CB 2.033 31.389 29.460 -0.173 0.000 1.335 63 W HN 0.401 nan 8.180 nan 0.000 0.471 64 T N 3.530 117.875 114.554 -0.348 0.000 2.794 64 T HA 0.488 4.838 4.350 -0.000 0.000 0.280 64 T C -1.061 173.331 174.700 -0.513 0.000 0.987 64 T CA -0.212 61.709 62.100 -0.298 0.000 0.993 64 T CB 0.846 69.630 68.868 -0.141 0.000 0.939 64 T HN 0.075 nan 8.240 nan 0.000 0.449 65 Y N 0.906 121.294 120.300 0.146 0.000 2.409 65 Y HA 0.457 5.006 4.550 -0.000 0.000 0.343 65 Y C 1.391 177.370 175.900 0.132 0.000 0.973 65 Y CA -1.024 57.153 58.100 0.129 0.000 1.064 65 Y CB 1.955 40.499 38.460 0.140 0.000 1.207 65 Y HN 0.735 nan 8.280 nan 0.000 0.452 66 T N -2.847 111.847 114.554 0.232 0.000 3.111 66 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 66 T C -0.013 174.776 174.700 0.148 0.000 0.983 66 T CA 0.142 62.350 62.100 0.179 0.000 0.900 66 T CB -0.149 68.790 68.868 0.119 0.000 1.132 66 T HN 0.558 nan 8.240 nan 0.000 0.531 67 S N -0.077 115.716 115.700 0.154 0.000 2.611 67 S HA 0.511 4.980 4.470 -0.000 0.000 0.268 67 S C -1.990 172.668 174.600 0.097 0.000 1.156 67 S CA -0.963 57.294 58.200 0.096 0.000 0.817 67 S CB 0.889 64.136 63.200 0.079 0.000 1.122 67 S HN 0.003 nan 8.310 nan 0.000 0.466 68 D N 1.827 122.257 120.400 0.050 0.000 2.583 68 D HA 0.296 4.935 4.640 -0.000 0.000 0.232 68 D C -0.374 176.011 176.300 0.143 0.000 1.128 68 D CA 1.077 55.117 54.000 0.067 0.000 0.859 68 D CB 0.315 41.126 40.800 0.018 0.000 1.169 68 D HN 0.549 nan 8.370 nan 0.000 0.481 69 T N 4.094 118.749 114.554 0.168 0.000 3.009 69 T HA 0.237 4.587 4.350 -0.000 0.000 0.346 69 T C -1.788 172.948 174.700 0.059 0.000 1.092 69 T CA -1.118 61.038 62.100 0.094 0.000 1.080 69 T CB 2.061 70.903 68.868 -0.044 0.000 1.037 69 T HN 0.198 nan 8.240 nan 0.000 0.487 70 P HA -0.025 nan 4.420 nan 0.000 0.230 70 P C -0.021 177.186 177.300 -0.155 0.000 1.158 70 P CA 0.605 63.438 63.100 -0.444 0.000 0.769 70 P CB 0.500 31.975 31.700 -0.374 0.000 0.807 71 W N 0.521 121.681 121.300 -0.234 0.000 3.473 71 W HA 0.218 4.878 4.660 -0.000 0.000 0.324 71 W C 0.111 176.550 176.519 -0.133 0.000 1.099 71 W CA -0.754 56.476 57.345 -0.191 0.000 1.277 71 W CB 1.235 30.597 29.460 -0.162 0.000 1.216 71 W HN -0.365 nan 8.180 nan 0.000 0.423 72 V N 3.638 123.212 119.914 -0.567 0.000 3.383 72 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 72 V C 0.883 176.416 176.094 -0.935 0.000 1.181 72 V CA 1.737 63.660 62.300 -0.628 0.000 1.171 72 V CB -1.240 30.257 31.823 -0.542 0.000 0.800 72 V HN 1.217 nan 8.190 nan 0.000 0.515 73 G N 0.388 108.017 108.800 -1.952 0.000 2.730 73 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.686 73 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.686 73 G C -0.106 174.144 174.900 -1.084 0.000 1.343 73 G CA 0.122 44.344 45.100 -1.463 0.000 0.826 73 G HN 0.379 nan 8.290 nan 0.000 0.582 74 N N -0.509 117.978 118.700 -0.355 0.000 2.364 74 N HA -0.042 4.697 4.740 -0.000 0.000 0.183 74 N C 1.586 176.998 175.510 -0.163 0.000 1.022 74 N CA 1.307 54.296 53.050 -0.101 0.000 0.883 74 N CB -0.013 38.535 38.487 0.101 0.000 0.965 74 N HN 0.552 nan 8.380 nan 0.000 0.438 75 D N -0.234 120.041 120.400 -0.208 0.000 2.123 75 D HA 0.046 4.686 4.640 -0.000 0.000 0.200 75 D C 1.464 177.550 176.300 -0.357 0.000 0.976 75 D CA 0.779 54.703 54.000 -0.126 0.000 0.831 75 D CB 0.076 40.892 40.800 0.026 0.000 0.974 75 D HN 0.262 nan 8.370 nan 0.000 0.469 76 A N -0.414 121.915 122.820 -0.819 0.000 2.303 76 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 76 A C 0.811 177.949 177.584 -0.744 0.000 1.205 76 A CA -0.291 50.910 52.037 -1.392 0.000 0.875 76 A CB -0.193 17.610 19.000 -1.995 0.000 0.910 76 A HN 0.096 nan 8.150 nan 0.000 0.501 77 N N 1.778 120.155 118.700 -0.539 0.000 2.411 77 N HA 0.106 4.846 4.740 -0.000 0.000 0.261 77 N C -0.743 174.666 175.510 -0.168 0.000 1.248 77 N CA 0.661 53.507 53.050 -0.340 0.000 0.885 77 N CB 0.017 38.356 38.487 -0.246 0.000 1.062 77 N HN 0.204 nan 8.380 nan 0.000 0.471 78 D N 1.759 122.095 120.400 -0.107 0.000 2.689 78 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 78 D C -0.057 176.252 176.300 0.016 0.000 1.148 78 D CA 0.644 54.635 54.000 -0.014 0.000 0.656 78 D CB -0.296 40.512 40.800 0.013 0.000 1.050 78 D HN 0.612 nan 8.370 nan 0.000 0.426 79 K N -1.021 119.379 120.400 -0.001 0.000 2.502 79 K HA 0.170 4.490 4.320 -0.000 0.000 0.211 79 K C 1.052 177.768 176.600 0.193 0.000 1.259 79 K CA -0.340 56.005 56.287 0.095 0.000 0.983 79 K CB 0.341 32.894 32.500 0.088 0.000 1.054 79 K HN 0.339 nan 8.250 nan 0.000 0.572 80 M N 1.824 121.523 119.600 0.165 0.000 2.338 80 M HA -0.080 4.400 4.480 -0.000 0.000 0.360 80 M C 0.009 176.397 176.300 0.147 0.000 1.547 80 M CA 1.080 56.505 55.300 0.208 0.000 1.001 80 M CB 0.488 33.180 32.600 0.153 0.000 2.008 80 M HN -0.011 nan 8.290 nan 0.000 0.464 81 T N 1.706 116.346 114.554 0.144 0.000 2.964 81 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 81 T C -0.309 174.387 174.700 -0.007 0.000 0.982 81 T CA 0.398 62.532 62.100 0.057 0.000 0.959 81 T CB 0.303 69.201 68.868 0.050 0.000 1.141 81 T HN 0.824 nan 8.240 nan 0.000 0.494 82 S N 0.140 115.863 115.700 0.038 0.000 2.570 82 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 82 S C -1.571 173.184 174.600 0.257 0.000 1.149 82 S CA -0.755 57.415 58.200 -0.051 0.000 0.837 82 S CB 2.368 65.264 63.200 -0.506 0.000 1.124 82 S HN 0.125 nan 8.310 nan 0.000 0.465 83 V N 0.727 120.889 119.914 0.414 0.000 3.077 83 V HA 0.650 4.769 4.120 -0.000 0.000 0.299 83 V C -2.007 174.499 176.094 0.686 0.000 1.276 83 V CA -0.617 62.050 62.300 0.612 0.000 0.993 83 V CB 2.193 34.240 31.823 0.373 0.000 1.076 83 V HN 1.043 nan 8.190 nan 0.000 0.434 84 K N 6.125 126.888 120.400 0.606 0.000 2.323 84 K HA 0.664 4.984 4.320 -0.000 0.000 0.259 84 K C -1.287 175.450 176.600 0.229 0.000 0.947 84 K CA -0.520 55.921 56.287 0.256 0.000 0.819 84 K CB 2.151 34.730 32.500 0.132 0.000 1.109 84 K HN 0.584 nan 8.250 nan 0.000 0.429 85 I N 3.703 124.304 120.570 0.052 0.000 2.406 85 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 85 I C -1.044 174.935 176.117 -0.231 0.000 0.999 85 I CA -0.949 60.422 61.300 0.119 0.000 1.124 85 I CB 0.833 39.007 38.000 0.291 0.000 1.289 85 I HN 0.450 nan 8.210 nan 0.000 0.441 86 Y N 2.854 123.135 120.300 -0.032 0.000 2.429 86 Y HA 0.242 4.792 4.550 -0.000 0.000 0.342 86 Y C 0.990 176.613 175.900 -0.460 0.000 1.004 86 Y CA -1.003 56.980 58.100 -0.194 0.000 1.075 86 Y CB 2.009 40.415 38.460 -0.090 0.000 1.214 86 Y HN 0.550 nan 8.280 nan 0.000 0.455 87 S N -0.776 114.556 115.700 -0.614 0.000 2.618 87 S HA 0.217 4.687 4.470 -0.000 0.000 0.242 87 S C 0.219 174.611 174.600 -0.347 0.000 0.972 87 S CA 0.029 57.483 58.200 -1.243 0.000 1.004 87 S CB -0.895 61.587 63.200 -1.196 0.000 0.778 87 S HN 0.744 nan 8.310 nan 0.000 0.459 88 T N 0.000 114.499 114.554 -0.091 0.000 3.816 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 88 T CA 0.000 62.108 62.100 0.014 0.000 1.349 88 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658