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 3brl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDRKAVIKNA DMSEEMQQDA VDCATQALEK YNIEKDIAAY IKKEFDKKYN DATA SEQUENCE PTWHCIVGRN FGSYVTHETR HFIYFYLGQV AILLFKEG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 D N 0.496 120.902 120.400 0.010 0.000 2.473 3 D HA 0.196 4.838 4.640 0.003 0.000 0.242 3 D C 0.370 176.679 176.300 0.016 0.000 1.106 3 D CA -0.190 53.816 54.000 0.010 0.000 0.854 3 D CB 0.118 40.922 40.800 0.007 0.000 1.192 3 D HN 0.256 nan 8.370 nan 0.000 0.503 4 R N 1.182 121.696 120.500 0.023 0.000 2.441 4 R HA 0.289 4.631 4.340 0.003 0.000 0.284 4 R C 0.287 176.612 176.300 0.042 0.000 1.070 4 R CA -0.336 55.785 56.100 0.035 0.000 1.047 4 R CB 1.540 31.866 30.300 0.044 0.000 1.016 4 R HN -0.050 nan 8.270 nan 0.000 0.477 5 K N 2.119 122.546 120.400 0.045 0.000 2.262 5 K HA 0.265 4.587 4.320 0.003 0.000 0.282 5 K C -0.824 175.822 176.600 0.077 0.000 1.066 5 K CA -0.294 56.020 56.287 0.045 0.000 0.901 5 K CB 1.084 33.600 32.500 0.027 0.000 1.089 5 K HN 0.690 nan 8.250 nan 0.000 0.476 6 A N 4.101 126.968 122.820 0.079 0.000 2.354 6 A HA 0.346 4.668 4.320 0.003 0.000 0.281 6 A C -0.659 176.982 177.584 0.096 0.000 1.174 6 A CA -0.543 51.564 52.037 0.118 0.000 0.828 6 A CB 0.571 19.614 19.000 0.072 0.000 1.099 6 A HN 0.490 nan 8.150 nan 0.000 0.516 7 V N 5.562 125.563 119.914 0.144 0.000 2.349 7 V HA 0.238 4.359 4.120 0.003 0.000 0.284 7 V C -0.121 176.059 176.094 0.144 0.000 1.014 7 V CA -0.167 62.194 62.300 0.101 0.000 0.826 7 V CB 1.026 32.880 31.823 0.053 0.000 1.009 7 V HN 0.786 nan 8.190 nan 0.000 0.431 8 I N 5.476 126.103 120.570 0.096 0.000 2.416 8 I HA 0.282 4.454 4.170 0.003 0.000 0.288 8 I C 1.180 177.361 176.117 0.106 0.000 1.051 8 I CA -0.160 61.203 61.300 0.105 0.000 1.375 8 I CB 1.145 39.158 38.000 0.023 0.000 1.407 8 I HN 0.568 nan 8.210 nan 0.000 0.516 9 K N 3.591 124.067 120.400 0.128 0.000 2.214 9 K HA 0.171 4.492 4.320 0.003 0.000 0.201 9 K C 0.288 177.034 176.600 0.244 0.000 1.049 9 K CA 0.635 57.026 56.287 0.175 0.000 0.978 9 K CB 0.002 32.623 32.500 0.201 0.000 0.842 9 K HN 0.500 nan 8.250 nan 0.000 0.474 10 N N -0.199 118.694 118.700 0.322 0.000 2.406 10 N HA 0.376 5.118 4.740 0.003 0.000 0.283 10 N C -2.166 173.575 175.510 0.385 0.000 1.074 10 N CA -0.279 52.988 53.050 0.361 0.000 0.916 10 N CB 2.019 40.790 38.487 0.472 0.000 1.639 10 N HN 0.062 nan 8.380 nan 0.000 0.485 11 A N 1.983 124.982 122.820 0.298 0.000 2.455 11 A HA 0.507 4.829 4.320 0.003 0.000 0.300 11 A C -1.670 176.062 177.584 0.246 0.000 1.040 11 A CA -0.598 51.598 52.037 0.264 0.000 0.697 11 A CB 1.356 20.427 19.000 0.119 0.000 1.265 11 A HN 0.552 nan 8.150 nan 0.000 0.407 12 D N 1.967 122.535 120.400 0.279 0.000 2.404 12 D HA 0.579 5.221 4.640 0.003 0.000 0.267 12 D C -0.718 175.669 176.300 0.144 0.000 1.194 12 D CA 0.175 54.285 54.000 0.183 0.000 0.910 12 D CB 0.207 41.125 40.800 0.197 0.000 1.090 12 D HN 0.643 nan 8.370 nan 0.000 0.511 13 M N 1.941 121.587 119.600 0.077 0.000 2.569 13 M HA 0.210 4.692 4.480 0.003 0.000 0.287 13 M C -1.274 175.017 176.300 -0.015 0.000 1.130 13 M CA -0.484 54.823 55.300 0.013 0.000 0.885 13 M CB 1.563 34.182 32.600 0.032 0.000 1.759 13 M HN 0.201 nan 8.290 nan 0.000 0.515 14 S N 2.164 117.832 115.700 -0.052 0.000 2.573 14 S HA 0.176 4.647 4.470 0.003 0.000 0.277 14 S C 0.503 175.081 174.600 -0.037 0.000 1.346 14 S CA -0.046 58.133 58.200 -0.035 0.000 1.034 14 S CB 0.857 64.036 63.200 -0.036 0.000 0.879 14 S HN 0.827 nan 8.310 nan 0.000 0.528 15 E N 1.433 121.620 120.200 -0.021 0.000 2.150 15 E HA -0.152 4.200 4.350 0.003 0.000 0.193 15 E C 1.672 178.255 176.600 -0.029 0.000 0.985 15 E CA 1.248 57.633 56.400 -0.025 0.000 0.814 15 E CB -0.174 29.518 29.700 -0.013 0.000 0.752 15 E HN 0.764 nan 8.360 nan 0.000 0.466 16 E N 0.833 121.023 120.200 -0.016 0.000 2.070 16 E HA -0.173 4.179 4.350 0.003 0.000 0.197 16 E C 1.960 178.552 176.600 -0.014 0.000 1.004 16 E CA 1.359 57.759 56.400 -0.001 0.000 0.805 16 E CB -0.167 29.547 29.700 0.025 0.000 0.744 16 E HN 0.237 nan 8.360 nan 0.000 0.451 17 M N 0.022 119.576 119.600 -0.076 0.000 2.200 17 M HA -0.146 4.335 4.480 0.003 0.000 0.265 17 M C 2.204 178.452 176.300 -0.088 0.000 1.066 17 M CA 1.247 56.428 55.300 -0.198 0.000 1.127 17 M CB -0.116 32.232 32.600 -0.420 0.000 1.379 17 M HN 0.108 nan 8.290 nan 0.000 0.420 18 Q N -0.126 119.618 119.800 -0.093 0.000 2.084 18 Q HA -0.262 4.080 4.340 0.003 0.000 0.202 18 Q C 2.072 177.975 176.000 -0.162 0.000 0.978 18 Q CA 1.465 57.182 55.803 -0.144 0.000 0.844 18 Q CB -0.222 28.439 28.738 -0.128 0.000 0.898 18 Q HN 0.380 nan 8.270 nan 0.000 0.426 19 Q N 1.309 121.056 119.800 -0.088 0.000 2.124 19 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 19 Q C 0.956 176.943 176.000 -0.021 0.000 0.977 19 Q CA 1.890 57.654 55.803 -0.065 0.000 0.850 19 Q CB -0.156 28.564 28.738 -0.030 0.000 0.901 19 Q HN 0.334 nan 8.270 nan 0.000 0.429 20 D N -0.656 119.768 120.400 0.039 0.000 2.104 20 D HA -0.143 4.499 4.640 0.003 0.000 0.194 20 D C 1.656 178.099 176.300 0.238 0.000 0.994 20 D CA 1.733 55.816 54.000 0.138 0.000 0.830 20 D CB -0.202 40.708 40.800 0.182 0.000 0.959 20 D HN 0.416 nan 8.370 nan 0.000 0.452 21 A N 0.021 122.968 122.820 0.212 0.000 1.892 21 A HA -0.201 4.121 4.320 0.003 0.000 0.218 21 A C 2.404 179.915 177.584 -0.121 0.000 1.188 21 A CA 1.494 53.498 52.037 -0.056 0.000 0.631 21 A CB -0.973 17.799 19.000 -0.381 0.000 0.822 21 A HN 0.172 nan 8.150 nan 0.000 0.447 22 V N 0.562 120.299 119.914 -0.295 0.000 2.343 22 V HA -0.255 3.866 4.120 0.003 0.000 0.247 22 V C 2.219 178.333 176.094 0.032 0.000 1.051 22 V CA 2.350 64.539 62.300 -0.185 0.000 1.036 22 V CB -0.882 30.804 31.823 -0.227 0.000 0.654 22 V HN 0.511 nan 8.190 nan 0.000 0.451 23 D N -0.465 119.960 120.400 0.042 0.000 2.104 23 D HA -0.165 4.477 4.640 0.003 0.000 0.194 23 D C 2.184 178.571 176.300 0.145 0.000 0.994 23 D CA 1.789 55.839 54.000 0.084 0.000 0.830 23 D CB -0.515 40.331 40.800 0.076 0.000 0.959 23 D HN 0.460 nan 8.370 nan 0.000 0.452 24 C N 0.971 120.394 119.300 0.205 0.000 2.432 24 C HA -0.017 4.445 4.460 0.003 0.000 0.277 24 C C 2.900 178.067 174.990 0.295 0.000 1.249 24 C CA 0.788 59.989 59.018 0.305 0.000 1.725 24 C CB -1.044 26.899 27.740 0.337 0.000 2.028 24 C HN 0.371 nan 8.230 nan 0.000 0.477 25 A N 0.121 123.081 122.820 0.234 0.000 1.972 25 A HA -0.152 4.170 4.320 0.003 0.000 0.219 25 A C 2.155 179.809 177.584 0.118 0.000 1.169 25 A CA 2.367 54.522 52.037 0.197 0.000 0.635 25 A CB -0.935 18.246 19.000 0.301 0.000 0.810 25 A HN 0.590 nan 8.150 nan 0.000 0.446 26 T N -0.057 114.565 114.554 0.114 0.000 2.777 26 T HA -0.167 4.185 4.350 0.003 0.000 0.266 26 T C 2.054 176.754 174.700 0.001 0.000 1.040 26 T CA 1.750 63.884 62.100 0.057 0.000 1.141 26 T CB -0.236 68.665 68.868 0.055 0.000 0.868 26 T HN 0.633 nan 8.240 nan 0.000 0.444 27 Q N 0.516 120.325 119.800 0.014 0.000 2.124 27 Q HA 0.012 4.354 4.340 0.003 0.000 0.202 27 Q C 2.677 178.454 176.000 -0.371 0.000 0.977 27 Q CA 1.362 57.113 55.803 -0.088 0.000 0.850 27 Q CB -0.297 28.493 28.738 0.087 0.000 0.901 27 Q HN 0.552 nan 8.270 nan 0.000 0.429 28 A N 0.624 123.219 122.820 -0.375 0.000 1.877 28 A HA -0.153 4.169 4.320 0.003 0.000 0.216 28 A C 2.011 179.498 177.584 -0.161 0.000 1.186 28 A CA 1.096 52.869 52.037 -0.441 0.000 0.620 28 A CB -0.625 18.347 19.000 -0.048 0.000 0.822 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 L N -0.752 120.424 121.223 -0.079 0.000 2.141 29 L HA -0.152 4.190 4.340 0.003 0.000 0.209 29 L C 2.491 179.321 176.870 -0.067 0.000 1.094 29 L CA 1.224 56.042 54.840 -0.037 0.000 0.763 29 L CB -0.417 41.637 42.059 -0.009 0.000 0.908 29 L HN 0.475 nan 8.230 nan 0.000 0.437 30 E N -0.137 119.999 120.200 -0.107 0.000 2.152 30 E HA -0.227 4.124 4.350 0.003 0.000 0.192 30 E C 2.012 178.506 176.600 -0.177 0.000 0.983 30 E CA 0.825 57.157 56.400 -0.114 0.000 0.818 30 E CB 0.155 29.797 29.700 -0.097 0.000 0.758 30 E HN 0.346 nan 8.360 nan 0.000 0.467 31 K N -0.350 119.874 120.400 -0.294 0.000 2.166 31 K HA 0.003 4.324 4.320 0.003 0.000 0.201 31 K C -0.213 176.080 176.600 -0.511 0.000 1.052 31 K CA 0.557 56.555 56.287 -0.481 0.000 0.969 31 K CB 0.405 32.449 32.500 -0.759 0.000 0.761 31 K HN -0.083 nan 8.250 nan 0.000 0.459 32 Y N -0.203 120.020 120.300 -0.128 0.000 2.485 32 Y HA 0.281 4.832 4.550 0.001 0.000 0.345 32 Y C 0.225 176.089 175.900 -0.059 0.000 0.998 32 Y CA -0.945 57.108 58.100 -0.079 0.000 1.059 32 Y CB 2.029 40.443 38.460 -0.076 0.000 1.234 32 Y HN -0.019 nan 8.280 nan 0.000 0.461 33 N N 0.520 119.307 118.700 0.146 0.000 2.348 33 N HA 0.175 4.916 4.740 0.003 0.000 0.183 33 N C -0.659 174.883 175.510 0.053 0.000 1.094 33 N CA 0.148 53.240 53.050 0.070 0.000 0.885 33 N CB 0.660 39.175 38.487 0.046 0.000 1.065 33 N HN 0.291 nan 8.380 nan 0.000 0.472 34 I N 1.804 122.407 120.570 0.056 0.000 2.365 34 I HA 0.080 4.251 4.170 0.003 0.000 0.291 34 I C 1.176 177.278 176.117 -0.025 0.000 1.004 34 I CA 0.097 61.402 61.300 0.008 0.000 1.311 34 I CB 1.142 39.139 38.000 -0.005 0.000 1.401 34 I HN 0.148 nan 8.210 nan 0.000 0.491 35 E N 4.948 125.132 120.200 -0.028 0.000 2.085 35 E HA -0.259 4.092 4.350 0.003 0.000 0.194 35 E C 1.741 178.294 176.600 -0.078 0.000 0.994 35 E CA 1.716 58.088 56.400 -0.046 0.000 0.801 35 E CB 0.039 29.715 29.700 -0.041 0.000 0.743 35 E HN 0.611 nan 8.360 nan 0.000 0.453 36 K N 0.785 121.135 120.400 -0.083 0.000 2.147 36 K HA -0.173 4.149 4.320 0.003 0.000 0.205 36 K C 1.300 177.809 176.600 -0.151 0.000 1.049 36 K CA 1.727 57.954 56.287 -0.100 0.000 0.936 36 K CB 0.011 32.462 32.500 -0.082 0.000 0.722 36 K HN -0.026 nan 8.250 nan 0.000 0.446 37 D N 1.346 121.614 120.400 -0.220 0.000 2.123 37 D HA -0.037 4.605 4.640 0.003 0.000 0.200 37 D C 2.077 178.098 176.300 -0.465 0.000 0.976 37 D CA 0.961 54.672 54.000 -0.481 0.000 0.831 37 D CB -0.165 40.214 40.800 -0.702 0.000 0.974 37 D HN 0.251 nan 8.370 nan 0.000 0.469 38 I N 1.551 122.000 120.570 -0.201 0.000 2.127 38 I HA -0.293 3.878 4.170 0.003 0.000 0.241 38 I C 2.538 178.657 176.117 0.003 0.000 1.075 38 I CA 1.343 62.629 61.300 -0.024 0.000 1.334 38 I CB -0.290 37.711 38.000 0.002 0.000 1.040 38 I HN -0.080 nan 8.210 nan 0.000 0.405 39 A N 0.635 123.425 122.820 -0.050 0.000 1.908 39 A HA -0.198 4.124 4.320 0.003 0.000 0.218 39 A C 2.541 180.112 177.584 -0.022 0.000 1.181 39 A CA 2.025 54.036 52.037 -0.043 0.000 0.627 39 A CB -0.972 17.983 19.000 -0.074 0.000 0.818 39 A HN 0.455 nan 8.150 nan 0.000 0.445 40 A N -1.503 121.286 122.820 -0.052 0.000 1.902 40 A HA -0.136 4.185 4.320 0.003 0.000 0.217 40 A C 2.155 179.752 177.584 0.021 0.000 1.181 40 A CA 1.707 53.719 52.037 -0.041 0.000 0.623 40 A CB -0.865 18.077 19.000 -0.097 0.000 0.818 40 A HN 0.757 nan 8.150 nan 0.000 0.443 41 Y N 0.506 120.768 120.300 -0.063 0.000 2.145 41 Y HA -0.214 4.341 4.550 0.009 0.000 0.286 41 Y C 2.047 177.977 175.900 0.050 0.000 1.145 41 Y CA 2.021 60.151 58.100 0.051 0.000 1.148 41 Y CB -0.242 38.328 38.460 0.184 0.000 0.981 41 Y HN 0.277 nan 8.280 nan 0.000 0.507 42 I N 0.337 121.038 120.570 0.218 0.000 2.142 42 I HA -0.312 3.860 4.170 0.003 0.000 0.240 42 I C 2.631 178.737 176.117 -0.017 0.000 1.078 42 I CA 1.593 62.953 61.300 0.100 0.000 1.343 42 I CB -0.579 37.452 38.000 0.051 0.000 1.046 42 I HN 0.150 nan 8.210 nan 0.000 0.405 43 K N 1.981 122.369 120.400 -0.020 0.000 2.044 43 K HA -0.233 4.089 4.320 0.003 0.000 0.210 43 K C 2.014 178.618 176.600 0.008 0.000 1.049 43 K CA 1.867 58.150 56.287 -0.007 0.000 0.927 43 K CB -0.167 32.328 32.500 -0.008 0.000 0.713 43 K HN 0.287 nan 8.250 nan 0.000 0.443 44 K N 0.249 120.631 120.400 -0.031 0.000 2.097 44 K HA -0.153 4.169 4.320 0.003 0.000 0.206 44 K C 2.134 178.690 176.600 -0.074 0.000 1.049 44 K CA 1.459 57.717 56.287 -0.048 0.000 0.933 44 K CB -0.050 32.407 32.500 -0.072 0.000 0.717 44 K HN 0.102 nan 8.250 nan 0.000 0.442 45 E N 0.021 120.150 120.200 -0.120 0.000 2.158 45 E HA -0.066 4.285 4.350 0.003 0.000 0.191 45 E C 1.376 177.936 176.600 -0.066 0.000 0.982 45 E CA 0.912 57.231 56.400 -0.135 0.000 0.823 45 E CB 0.004 29.576 29.700 -0.212 0.000 0.766 45 E HN 0.136 nan 8.360 nan 0.000 0.468 46 F N 0.787 120.575 119.950 -0.270 0.000 2.206 46 F HA -0.054 4.475 4.527 0.003 0.000 0.298 46 F C 1.856 177.497 175.800 -0.266 0.000 1.090 46 F CA 1.077 58.809 58.000 -0.447 0.000 1.323 46 F CB -0.225 38.147 39.000 -1.047 0.000 1.028 46 F HN 0.018 nan 8.300 nan 0.000 0.492 47 D N 0.141 120.600 120.400 0.099 0.000 2.149 47 D HA -0.164 4.478 4.640 0.003 0.000 0.198 47 D C 2.151 178.499 176.300 0.080 0.000 0.990 47 D CA 1.310 55.439 54.000 0.214 0.000 0.839 47 D CB -0.123 40.756 40.800 0.133 0.000 0.948 47 D HN 0.239 nan 8.370 nan 0.000 0.460 48 K N 0.208 120.593 120.400 -0.025 0.000 2.007 48 K HA -0.019 4.302 4.320 0.003 0.000 0.206 48 K C 2.139 178.649 176.600 -0.150 0.000 1.047 48 K CA 0.822 57.063 56.287 -0.078 0.000 0.937 48 K CB 0.084 32.520 32.500 -0.106 0.000 0.718 48 K HN -0.000 nan 8.250 nan 0.000 0.438 49 K N -0.467 119.766 120.400 -0.279 0.000 2.116 49 K HA -0.061 4.260 4.320 0.003 0.000 0.203 49 K C 0.850 177.044 176.600 -0.676 0.000 1.052 49 K CA 1.157 57.115 56.287 -0.548 0.000 0.952 49 K CB 0.210 32.238 32.500 -0.788 0.000 0.729 49 K HN 0.159 nan 8.250 nan 0.000 0.446 50 Y N 0.799 120.986 120.300 -0.187 0.000 2.706 50 Y HA 0.217 4.768 4.550 0.002 0.000 0.255 50 Y C -0.761 175.335 175.900 0.326 0.000 1.163 50 Y CA -0.956 57.159 58.100 0.025 0.000 1.174 50 Y CB 0.438 38.848 38.460 -0.084 0.000 1.200 50 Y HN -0.024 nan 8.280 nan 0.000 0.544 51 N N -0.614 118.264 118.700 0.297 0.000 4.497 51 N HA -0.116 4.626 4.740 0.003 0.000 0.341 51 N C -3.144 172.570 175.510 0.340 0.000 1.998 51 N CA -0.109 53.093 53.050 0.252 0.000 2.907 51 N CB -0.588 38.016 38.487 0.195 0.000 0.374 51 N HN 0.010 nan 8.380 nan 0.000 0.762 52 P HA 0.235 nan 4.420 nan 0.000 0.272 52 P C -0.414 176.847 177.300 -0.065 0.000 1.230 52 P CA 0.175 63.333 63.100 0.095 0.000 0.788 52 P CB 0.567 32.288 31.700 0.035 0.000 0.949 53 T N 1.770 116.193 114.554 -0.219 0.000 2.815 53 T HA 0.340 4.692 4.350 0.003 0.000 0.289 53 T C -0.871 173.497 174.700 -0.553 0.000 1.000 53 T CA -0.222 61.732 62.100 -0.244 0.000 0.958 53 T CB 0.141 68.892 68.868 -0.195 0.000 0.944 53 T HN 0.257 nan 8.240 nan 0.000 0.442 54 W N 2.184 123.235 121.300 -0.415 0.000 2.415 54 W HA 0.550 5.213 4.660 0.004 0.000 0.355 54 W C 0.612 176.590 176.519 -0.903 0.000 1.161 54 W CA -0.537 56.509 57.345 -0.498 0.000 1.315 54 W CB 0.742 30.119 29.460 -0.138 0.000 1.261 54 W HN 0.531 nan 8.180 nan 0.000 0.636 55 H N 0.742 119.692 119.070 -0.199 0.000 2.865 55 H HA 0.421 4.979 4.556 0.002 0.000 0.362 55 H C -1.219 174.006 175.328 -0.172 0.000 1.114 55 H CA -0.946 54.913 56.048 -0.315 0.000 1.208 55 H CB 1.734 31.052 29.762 -0.741 0.000 1.727 55 H HN 0.410 nan 8.280 nan 0.000 0.534 56 C N 5.118 124.435 119.300 0.029 0.000 2.535 56 C HA 0.582 5.044 4.460 0.003 0.000 0.319 56 C C -1.147 173.829 174.990 -0.022 0.000 1.171 56 C CA -0.453 58.575 59.018 0.017 0.000 1.394 56 C CB -0.049 27.674 27.740 -0.028 0.000 1.990 56 C HN 0.622 nan 8.230 nan 0.000 0.466 57 I N 6.181 126.716 120.570 -0.058 0.000 2.465 57 I HA 0.576 4.748 4.170 0.003 0.000 0.291 57 I C -0.407 175.554 176.117 -0.260 0.000 1.014 57 I CA -0.616 60.532 61.300 -0.253 0.000 1.093 57 I CB 1.581 39.291 38.000 -0.483 0.000 1.267 57 I HN 0.336 nan 8.210 nan 0.000 0.431 58 V N 4.576 124.332 119.914 -0.263 0.000 2.525 58 V HA 0.943 5.065 4.120 0.003 0.000 0.299 58 V C 0.213 176.263 176.094 -0.074 0.000 1.034 58 V CA -0.258 61.962 62.300 -0.132 0.000 0.863 58 V CB 1.738 33.499 31.823 -0.102 0.000 0.999 58 V HN 1.049 nan 8.190 nan 0.000 0.423 59 G N 3.764 112.654 108.800 0.149 0.000 2.506 59 G HA2 0.443 4.405 3.960 0.003 0.000 0.292 59 G HA3 0.443 4.405 3.960 0.003 0.000 0.292 59 G C -0.391 174.655 174.900 0.243 0.000 1.425 59 G CA -0.700 44.532 45.100 0.220 0.000 0.788 59 G HN 0.467 nan 8.290 nan 0.000 0.490 60 R N -0.534 120.073 120.500 0.178 0.000 2.265 60 R HA 0.216 4.558 4.340 0.003 0.000 0.194 60 R C 0.399 176.777 176.300 0.130 0.000 0.931 60 R CA 0.187 56.367 56.100 0.133 0.000 1.032 60 R CB 0.438 30.800 30.300 0.104 0.000 0.980 60 R HN 0.406 nan 8.270 nan 0.000 0.497 61 N N 0.673 119.487 118.700 0.190 0.000 2.594 61 N HA 0.131 4.873 4.740 0.003 0.000 0.280 61 N C -1.730 173.939 175.510 0.265 0.000 1.156 61 N CA -0.271 52.863 53.050 0.140 0.000 0.831 61 N CB 1.117 39.666 38.487 0.103 0.000 1.379 61 N HN -0.061 nan 8.380 nan 0.000 0.536 62 F N 0.007 119.985 119.950 0.047 0.000 2.725 62 F HA 0.719 5.246 4.527 -0.000 0.000 0.309 62 F C -0.701 175.115 175.800 0.026 0.000 1.132 62 F CA -0.864 57.155 58.000 0.031 0.000 0.957 62 F CB 0.746 39.758 39.000 0.021 0.000 1.286 62 F HN 0.189 nan 8.300 nan 0.000 0.440 63 G N 0.372 109.265 108.800 0.155 0.000 2.511 63 G HA2 0.720 4.682 3.960 0.003 0.000 0.318 63 G HA3 0.720 4.682 3.960 0.003 0.000 0.318 63 G C -1.560 173.460 174.900 0.200 0.000 1.210 63 G CA -0.593 44.542 45.100 0.059 0.000 0.969 63 G HN 1.374 nan 8.290 nan 0.000 0.484 64 S N -1.096 114.681 115.700 0.128 0.000 2.607 64 S HA 0.719 5.191 4.470 0.003 0.000 0.273 64 S C -1.857 172.834 174.600 0.151 0.000 1.148 64 S CA -0.845 57.447 58.200 0.153 0.000 0.833 64 S CB 2.142 65.447 63.200 0.176 0.000 1.130 64 S HN 0.968 nan 8.310 nan 0.000 0.470 65 Y N 1.112 121.392 120.300 -0.034 0.000 2.307 65 Y HA 0.569 5.120 4.550 0.002 0.000 0.323 65 Y C -0.852 174.984 175.900 -0.106 0.000 1.100 65 Y CA -0.524 57.532 58.100 -0.073 0.000 1.140 65 Y CB 1.455 39.881 38.460 -0.056 0.000 1.159 65 Y HN 1.046 nan 8.280 nan 0.000 0.436 66 V N 1.351 120.979 119.914 -0.477 0.000 3.102 66 V HA 0.824 4.946 4.120 0.003 0.000 0.312 66 V C -0.887 174.896 176.094 -0.518 0.000 1.135 66 V CA -0.770 61.243 62.300 -0.479 0.000 1.022 66 V CB 2.078 33.384 31.823 -0.861 0.000 1.056 66 V HN 0.612 nan 8.190 nan 0.000 0.436 67 T N 2.542 116.896 114.554 -0.334 0.000 2.792 67 T HA 0.744 5.096 4.350 0.003 0.000 0.280 67 T C -0.772 173.901 174.700 -0.044 0.000 0.990 67 T CA -0.148 61.809 62.100 -0.238 0.000 0.960 67 T CB 0.556 69.330 68.868 -0.157 0.000 0.939 67 T HN 1.272 nan 8.240 nan 0.000 0.439 68 H N -0.116 118.920 119.070 -0.056 0.000 2.834 68 H HA 0.728 5.286 4.556 0.004 0.000 0.369 68 H C -0.609 174.762 175.328 0.073 0.000 1.174 68 H CA -1.139 55.003 56.048 0.157 0.000 1.165 68 H CB 0.951 30.893 29.762 0.301 0.000 1.820 68 H HN 0.380 nan 8.280 nan 0.000 0.558 69 E N 0.672 120.969 120.200 0.162 0.000 2.366 69 E HA 0.153 4.505 4.350 0.003 0.000 0.266 69 E C -0.200 176.576 176.600 0.293 0.000 1.051 69 E CA -0.460 55.977 56.400 0.061 0.000 0.884 69 E CB 0.707 30.342 29.700 -0.109 0.000 1.006 69 E HN 0.575 nan 8.360 nan 0.000 0.417 70 T N 3.995 118.652 114.554 0.173 0.000 2.933 70 T HA -0.070 4.281 4.350 0.003 0.000 0.306 70 T C 0.572 175.522 174.700 0.416 0.000 1.045 70 T CA 0.183 62.433 62.100 0.249 0.000 1.143 70 T CB 0.180 69.126 68.868 0.130 0.000 1.003 70 T HN 0.529 nan 8.240 nan 0.000 0.540 71 R N 0.799 121.489 120.500 0.316 0.000 3.963 71 R HA -0.154 4.188 4.340 0.003 0.000 0.394 71 R C -0.580 175.690 176.300 -0.050 0.000 1.131 71 R CA 0.986 57.161 56.100 0.127 0.000 1.059 71 R CB -2.373 27.948 30.300 0.034 0.000 1.614 71 R HN 0.844 nan 8.270 nan 0.000 0.546 72 H N -1.400 117.833 119.070 0.270 0.000 2.624 72 H HA 0.449 5.006 4.556 0.003 0.000 0.233 72 H C -1.080 174.430 175.328 0.303 0.000 1.376 72 H CA -0.206 56.002 56.048 0.268 0.000 1.137 72 H CB 0.303 30.066 29.762 0.002 0.000 1.867 72 H HN 0.150 nan 8.280 nan 0.000 0.547 73 F N 1.351 121.357 119.950 0.093 0.000 2.574 73 F HA 0.582 5.112 4.527 0.005 0.000 0.313 73 F C -1.954 173.886 175.800 0.068 0.000 1.130 73 F CA -1.048 56.920 58.000 -0.053 0.000 0.936 73 F CB 1.367 39.887 39.000 -0.801 0.000 1.219 73 F HN 0.126 nan 8.300 nan 0.000 0.445 74 I N 6.362 126.610 120.570 -0.537 0.000 2.692 74 I HA 0.413 4.585 4.170 0.003 0.000 0.293 74 I C -2.351 173.568 176.117 -0.329 0.000 1.200 74 I CA -0.807 60.310 61.300 -0.304 0.000 1.036 74 I CB 2.039 40.004 38.000 -0.060 0.000 1.258 74 I HN 0.687 nan 8.210 nan 0.000 0.421 75 Y N 8.839 129.017 120.300 -0.202 0.000 2.338 75 Y HA 0.688 5.240 4.550 0.005 0.000 0.333 75 Y C -1.708 174.303 175.900 0.184 0.000 0.968 75 Y CA -1.268 56.796 58.100 -0.060 0.000 1.123 75 Y CB 1.208 39.665 38.460 -0.005 0.000 1.165 75 Y HN 0.438 nan 8.280 nan 0.000 0.452 76 F N 3.351 122.985 119.950 -0.526 0.000 2.668 76 F HA 0.651 5.179 4.527 0.002 0.000 0.309 76 F C -2.365 173.171 175.800 -0.441 0.000 1.117 76 F CA -2.017 55.746 58.000 -0.394 0.000 0.951 76 F CB 0.934 39.833 39.000 -0.169 0.000 1.323 76 F HN 0.297 nan 8.300 nan 0.000 0.451 77 Y N 1.558 121.729 120.300 -0.216 0.000 2.334 77 Y HA 0.666 5.215 4.550 -0.002 0.000 0.328 77 Y C -0.710 175.185 175.900 -0.009 0.000 1.130 77 Y CA -0.720 57.261 58.100 -0.199 0.000 1.163 77 Y CB 1.907 40.284 38.460 -0.138 0.000 1.207 77 Y HN 0.682 nan 8.280 nan 0.000 0.471 78 L N 3.555 124.816 121.223 0.064 0.000 2.415 78 L HA 0.662 5.003 4.340 0.003 0.000 0.268 78 L C 0.211 177.139 176.870 0.096 0.000 0.984 78 L CA 0.311 55.228 54.840 0.130 0.000 0.853 78 L CB 0.610 42.754 42.059 0.141 0.000 1.215 78 L HN 0.853 nan 8.230 nan 0.000 0.419 79 G N 3.728 112.591 108.800 0.106 0.000 2.556 79 G HA2 -0.331 3.631 3.960 0.003 0.000 0.283 79 G HA3 -0.331 3.631 3.960 0.003 0.000 0.283 79 G C 0.461 175.441 174.900 0.133 0.000 1.177 79 G CA 0.526 45.676 45.100 0.084 0.000 0.978 79 G HN 0.603 nan 8.290 nan 0.000 0.554 80 Q N -0.687 119.181 119.800 0.114 0.000 2.360 80 Q HA 0.420 4.761 4.340 0.003 0.000 0.202 80 Q C 0.878 177.005 176.000 0.212 0.000 0.915 80 Q CA 0.230 56.128 55.803 0.158 0.000 0.943 80 Q CB 0.817 29.607 28.738 0.087 0.000 1.064 80 Q HN 0.406 nan 8.270 nan 0.000 0.511 81 V N 0.899 120.876 119.914 0.105 0.000 2.439 81 V HA 0.552 4.674 4.120 0.003 0.000 0.282 81 V C -0.628 175.253 176.094 -0.355 0.000 1.039 81 V CA -0.473 61.801 62.300 -0.042 0.000 0.913 81 V CB 1.285 33.079 31.823 -0.049 0.000 0.983 81 V HN 0.195 nan 8.190 nan 0.000 0.460 82 A N 7.507 129.967 122.820 -0.599 0.000 2.310 82 A HA 0.787 5.108 4.320 0.003 0.000 0.299 82 A C -0.532 176.812 177.584 -0.401 0.000 1.147 82 A CA -0.461 50.989 52.037 -0.978 0.000 0.818 82 A CB 0.387 18.721 19.000 -1.110 0.000 1.096 82 A HN 0.790 nan 8.150 nan 0.000 0.495 83 I N 2.545 122.736 120.570 -0.631 0.000 2.447 83 I HA 0.278 4.450 4.170 0.003 0.000 0.287 83 I C -1.051 174.932 176.117 -0.223 0.000 1.023 83 I CA -0.653 60.345 61.300 -0.503 0.000 1.083 83 I CB 1.822 39.198 38.000 -1.039 0.000 1.245 83 I HN 0.570 nan 8.210 nan 0.000 0.434 84 L N 8.282 129.581 121.223 0.126 0.000 2.296 84 L HA 0.710 5.051 4.340 0.003 0.000 0.286 84 L C -1.467 175.488 176.870 0.141 0.000 1.023 84 L CA -0.409 54.564 54.840 0.223 0.000 0.812 84 L CB 1.497 43.772 42.059 0.361 0.000 1.223 84 L HN 0.558 nan 8.230 nan 0.000 0.421 85 L N 6.966 128.254 121.223 0.108 0.000 2.438 85 L HA 0.820 5.162 4.340 0.003 0.000 0.270 85 L C -1.540 175.544 176.870 0.358 0.000 0.972 85 L CA -0.292 54.641 54.840 0.155 0.000 0.831 85 L CB 1.582 43.607 42.059 -0.057 0.000 1.273 85 L HN 0.635 nan 8.230 nan 0.000 0.405 86 F N 2.112 122.276 119.950 0.356 0.000 2.668 86 F HA 0.653 5.181 4.527 0.002 0.000 0.309 86 F C -1.407 174.463 175.800 0.118 0.000 1.117 86 F CA -1.107 57.085 58.000 0.320 0.000 0.951 86 F CB 1.386 40.570 39.000 0.308 0.000 1.323 86 F HN 0.497 nan 8.300 nan 0.000 0.451 87 K N 1.586 121.787 120.400 -0.332 0.000 2.206 87 K HA 0.601 4.922 4.320 0.003 0.000 0.264 87 K C -1.568 174.956 176.600 -0.127 0.000 0.967 87 K CA -0.392 55.417 56.287 -0.797 0.000 0.844 87 K CB 1.444 33.062 32.500 -1.470 0.000 1.099 87 K HN 0.814 nan 8.250 nan 0.000 0.441 88 E N 2.771 122.945 120.200 -0.045 0.000 2.343 88 E HA 0.474 4.826 4.350 0.003 0.000 0.288 88 E C -0.917 175.751 176.600 0.113 0.000 0.907 88 E CA 0.239 56.706 56.400 0.112 0.000 0.792 88 E CB 1.351 31.218 29.700 0.277 0.000 1.275 88 E HN 0.820 nan 8.360 nan 0.000 0.402 89 G N 0.000 108.803 108.800 0.005 0.000 5.446 89 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 89 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925