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 3nrt_1_A DATA FIRST_RESID 7 DATA SEQUENCE DYIPEPXDLS LVDLPESLIQ LSERIAENVH EVWAKARIDE GWTYGEKRDD DATA SEQUENCE IHKKHPCLVP YDELPEEEKE YDRNTAXNTI KXVKKLGFRI EKE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.380 176.300 0.134 0.000 2.045 7 D CA 0.000 54.046 54.000 0.077 0.000 0.868 7 D CB 0.000 40.840 40.800 0.067 0.000 0.688 8 Y N 2.606 122.911 120.300 0.008 0.000 2.383 8 Y HA 0.609 5.163 4.550 0.007 0.000 0.344 8 Y C -1.009 174.897 175.900 0.009 0.000 0.986 8 Y CA -0.731 57.374 58.100 0.009 0.000 1.175 8 Y CB 0.127 38.593 38.460 0.010 0.000 1.152 8 Y HN -0.139 nan 8.280 nan 0.000 0.511 9 I N 9.549 129.922 120.570 -0.329 0.000 2.411 9 I HA 0.362 4.536 4.170 0.007 0.000 0.284 9 I C -2.327 173.480 176.117 -0.517 0.000 1.012 9 I CA -2.144 58.904 61.300 -0.421 0.000 1.119 9 I CB 1.476 39.381 38.000 -0.158 0.000 1.261 9 I HN 0.527 nan 8.210 nan 0.000 0.448 10 P HA 0.163 nan 4.420 nan 0.000 0.268 10 P C -0.893 176.333 177.300 -0.124 0.000 1.204 10 P CA -0.125 62.786 63.100 -0.316 0.000 0.768 10 P CB 0.442 32.004 31.700 -0.230 0.000 0.842 11 E N 2.545 122.727 120.200 -0.031 0.000 3.132 11 E HA 0.188 4.542 4.350 0.007 0.000 0.241 11 E C -1.571 175.035 176.600 0.010 0.000 1.196 11 E CA -1.241 55.151 56.400 -0.013 0.000 0.869 11 E CB 0.180 29.878 29.700 -0.003 0.000 1.387 11 E HN 0.525 nan 8.360 nan 0.000 0.393 15 L N 2.311 123.532 121.223 -0.003 0.000 2.728 15 L HA 0.146 4.491 4.340 0.007 0.000 0.238 15 L C 2.198 179.065 176.870 -0.005 0.000 1.143 15 L CA 0.248 55.086 54.840 -0.003 0.000 0.937 15 L CB 0.123 42.179 42.059 -0.005 0.000 1.225 15 L HN 0.378 nan 8.230 nan 0.000 0.507 16 S N 0.406 116.102 115.700 -0.006 0.000 2.402 16 S HA -0.169 4.305 4.470 0.007 0.000 0.233 16 S C 1.491 176.088 174.600 -0.005 0.000 1.030 16 S CA 1.148 59.344 58.200 -0.007 0.000 1.003 16 S CB -0.283 62.913 63.200 -0.006 0.000 0.813 16 S HN 0.416 nan 8.310 nan 0.000 0.477 17 L N 1.585 122.807 121.223 -0.003 0.000 2.700 17 L HA 0.394 4.739 4.340 0.007 0.000 0.234 17 L C -0.336 176.535 176.870 0.001 0.000 1.156 17 L CA -0.065 54.774 54.840 -0.001 0.000 0.946 17 L CB 0.705 42.763 42.059 -0.001 0.000 1.216 17 L HN 0.118 nan 8.230 nan 0.000 0.493 18 V N 0.096 120.010 119.914 0.001 0.000 2.583 18 V HA 0.083 4.208 4.120 0.007 0.000 0.287 18 V C -0.109 175.987 176.094 0.003 0.000 1.051 18 V CA -0.561 61.741 62.300 0.004 0.000 1.010 18 V CB 1.420 33.247 31.823 0.007 0.000 0.988 18 V HN 0.235 nan 8.190 nan 0.000 0.478 19 D N 4.803 125.206 120.400 0.005 0.000 2.329 19 D HA 0.482 5.126 4.640 0.007 0.000 0.232 19 D C -0.608 175.695 176.300 0.005 0.000 1.088 19 D CA -0.299 53.703 54.000 0.003 0.000 0.835 19 D CB 0.829 41.632 40.800 0.003 0.000 1.078 19 D HN 0.407 nan 8.370 nan 0.000 0.495 20 L N 4.254 125.479 121.223 0.002 0.000 2.344 20 L HA 0.543 4.887 4.340 0.007 0.000 0.272 20 L C -1.861 175.010 176.870 0.001 0.000 1.035 20 L CA -2.244 52.597 54.840 0.002 0.000 0.807 20 L CB 1.535 43.593 42.059 -0.002 0.000 1.237 20 L HN 0.399 nan 8.230 nan 0.000 0.442 21 P HA -0.031 nan 4.420 nan 0.000 0.266 21 P C 0.290 177.589 177.300 -0.001 0.000 1.195 21 P CA -0.001 63.100 63.100 0.001 0.000 0.768 21 P CB 0.619 32.320 31.700 0.002 0.000 0.838 22 E N 2.290 122.490 120.200 -0.001 0.000 2.077 22 E HA -0.207 4.147 4.350 0.007 0.000 0.193 22 E C 1.610 178.208 176.600 -0.003 0.000 0.989 22 E CA 1.656 58.054 56.400 -0.002 0.000 0.800 22 E CB -0.219 29.480 29.700 -0.001 0.000 0.746 22 E HN 0.490 nan 8.360 nan 0.000 0.452 23 S N 0.271 115.970 115.700 -0.002 0.000 2.440 23 S HA -0.193 4.282 4.470 0.007 0.000 0.240 23 S C 1.905 176.501 174.600 -0.005 0.000 1.014 23 S CA 1.165 59.363 58.200 -0.003 0.000 0.980 23 S CB -0.235 62.964 63.200 -0.002 0.000 0.775 23 S HN 0.357 nan 8.310 nan 0.000 0.499 24 L N 1.060 122.280 121.223 -0.006 0.000 2.168 24 L HA 0.419 4.764 4.340 0.007 0.000 0.203 24 L C 2.111 178.974 176.870 -0.012 0.000 1.078 24 L CA 1.072 55.907 54.840 -0.009 0.000 0.780 24 L CB -0.611 41.442 42.059 -0.009 0.000 0.939 24 L HN 0.303 nan 8.230 nan 0.000 0.451 25 I N -0.367 120.197 120.570 -0.010 0.000 2.264 25 I HA -0.350 3.824 4.170 0.007 0.000 0.248 25 I C 2.355 178.467 176.117 -0.008 0.000 1.111 25 I CA 1.294 62.588 61.300 -0.010 0.000 1.382 25 I CB -0.416 37.580 38.000 -0.008 0.000 1.060 25 I HN 0.400 nan 8.210 nan 0.000 0.418 26 Q N 0.306 120.102 119.800 -0.006 0.000 2.297 26 Q HA -0.150 4.194 4.340 0.007 0.000 0.208 26 Q C 1.845 177.841 176.000 -0.007 0.000 0.981 26 Q CA 1.125 56.925 55.803 -0.004 0.000 0.876 26 Q CB -0.052 28.684 28.738 -0.003 0.000 0.921 26 Q HN 0.578 nan 8.270 nan 0.000 0.446 27 L N -0.662 120.553 121.223 -0.012 0.000 2.640 27 L HA 0.093 4.437 4.340 0.007 0.000 0.230 27 L C 1.884 178.737 176.870 -0.028 0.000 1.123 27 L CA -0.233 54.596 54.840 -0.019 0.000 0.900 27 L CB 0.213 42.260 42.059 -0.020 0.000 1.146 27 L HN 0.044 nan 8.230 nan 0.000 0.484 28 S N 0.442 116.128 115.700 -0.022 0.000 2.393 28 S HA -0.256 4.218 4.470 0.007 0.000 0.234 28 S C 1.899 176.475 174.600 -0.039 0.000 1.064 28 S CA 1.752 59.937 58.200 -0.025 0.000 1.088 28 S CB -0.075 63.120 63.200 -0.010 0.000 0.939 28 S HN 0.477 nan 8.310 nan 0.000 0.448 29 E N 0.209 120.392 120.200 -0.027 0.000 2.106 29 E HA -0.070 4.285 4.350 0.007 0.000 0.192 29 E C 2.399 178.901 176.600 -0.164 0.000 0.984 29 E CA 0.513 56.884 56.400 -0.047 0.000 0.806 29 E CB -0.108 29.611 29.700 0.031 0.000 0.750 29 E HN 0.359 nan 8.360 nan 0.000 0.458 30 R N 0.538 120.974 120.500 -0.106 0.000 2.073 30 R HA -0.072 4.273 4.340 0.007 0.000 0.234 30 R C 2.490 178.705 176.300 -0.141 0.000 1.134 30 R CA 0.815 56.845 56.100 -0.116 0.000 0.952 30 R CB -0.679 29.582 30.300 -0.065 0.000 0.850 30 R HN 0.250 nan 8.270 nan 0.000 0.433 31 I N 0.690 121.195 120.570 -0.107 0.000 2.113 31 I HA -0.245 3.929 4.170 0.007 0.000 0.238 31 I C 2.658 178.703 176.117 -0.120 0.000 1.070 31 I CA 1.421 62.667 61.300 -0.090 0.000 1.332 31 I CB -0.622 37.342 38.000 -0.060 0.000 1.044 31 I HN 0.094 nan 8.210 nan 0.000 0.402 32 A N 0.132 122.866 122.820 -0.143 0.000 1.948 32 A HA -0.283 4.041 4.320 0.007 0.000 0.220 32 A C 2.348 179.737 177.584 -0.325 0.000 1.177 32 A CA 2.001 53.951 52.037 -0.145 0.000 0.636 32 A CB -0.702 18.268 19.000 -0.050 0.000 0.815 32 A HN 0.515 nan 8.150 nan 0.000 0.449 33 E N -0.292 119.506 120.200 -0.670 0.000 2.031 33 E HA -0.257 4.097 4.350 0.007 0.000 0.193 33 E C 1.987 178.479 176.600 -0.181 0.000 0.994 33 E CA 1.510 57.449 56.400 -0.768 0.000 0.800 33 E CB -0.250 29.030 29.700 -0.700 0.000 0.752 33 E HN 0.658 nan 8.360 nan 0.000 0.447 34 N N -0.159 118.463 118.700 -0.129 0.000 2.166 34 N HA -0.145 4.600 4.740 0.007 0.000 0.186 34 N C 1.771 177.287 175.510 0.009 0.000 1.019 34 N CA 1.209 54.237 53.050 -0.037 0.000 0.856 34 N CB 0.016 38.478 38.487 -0.041 0.000 0.993 34 N HN -0.022 nan 8.380 nan 0.000 0.426 35 V N -0.290 119.628 119.914 0.006 0.000 2.427 35 V HA -0.204 3.920 4.120 0.007 0.000 0.248 35 V C 2.068 178.240 176.094 0.131 0.000 1.051 35 V CA 1.998 64.329 62.300 0.051 0.000 1.048 35 V CB -0.801 31.041 31.823 0.031 0.000 0.666 35 V HN 0.524 nan 8.190 nan 0.000 0.456 36 H N 0.405 119.521 119.070 0.076 0.000 2.353 36 H HA -0.129 4.431 4.556 0.007 0.000 0.300 36 H C 2.276 177.752 175.328 0.247 0.000 1.090 36 H CA 1.893 58.056 56.048 0.192 0.000 1.327 36 H CB 0.129 30.052 29.762 0.268 0.000 1.383 36 H HN 0.358 nan 8.280 nan 0.000 0.508 37 E N 0.079 120.340 120.200 0.101 0.000 2.077 37 E HA -0.121 4.233 4.350 0.007 0.000 0.193 37 E C 2.577 179.170 176.600 -0.011 0.000 0.989 37 E CA 1.127 57.544 56.400 0.028 0.000 0.800 37 E CB -0.422 29.312 29.700 0.058 0.000 0.746 37 E HN 0.379 nan 8.360 nan 0.000 0.452 38 V N 0.610 120.538 119.914 0.024 0.000 2.255 38 V HA -0.247 3.877 4.120 0.007 0.000 0.247 38 V C 2.099 178.197 176.094 0.007 0.000 1.051 38 V CA 2.069 64.377 62.300 0.013 0.000 1.018 38 V CB -0.750 31.091 31.823 0.030 0.000 0.641 38 V HN 0.395 nan 8.190 nan 0.000 0.445 39 W N 1.094 122.314 121.300 -0.135 0.000 2.318 39 W HA -0.293 4.370 4.660 0.006 0.000 0.313 39 W C 2.381 178.761 176.519 -0.231 0.000 1.221 39 W CA 2.543 59.783 57.345 -0.175 0.000 1.266 39 W CB -0.363 28.993 29.460 -0.173 0.000 1.150 39 W HN 0.196 nan 8.180 nan 0.000 0.496 40 A N -0.006 122.638 122.820 -0.293 0.000 1.968 40 A HA -0.129 4.196 4.320 0.007 0.000 0.217 40 A C 2.049 179.402 177.584 -0.385 0.000 1.169 40 A CA 1.665 53.379 52.037 -0.538 0.000 0.638 40 A CB -0.808 18.024 19.000 -0.280 0.000 0.812 40 A HN 0.397 nan 8.150 nan 0.000 0.446 41 K N -0.126 120.135 120.400 -0.232 0.000 2.025 41 K HA -0.042 4.283 4.320 0.007 0.000 0.207 41 K C 2.192 178.681 176.600 -0.186 0.000 1.049 41 K CA 1.089 57.283 56.287 -0.155 0.000 0.933 41 K CB -0.314 32.134 32.500 -0.088 0.000 0.714 41 K HN 0.334 nan 8.250 nan 0.000 0.438 42 A N 1.979 124.660 122.820 -0.231 0.000 1.865 42 A HA -0.175 4.149 4.320 0.007 0.000 0.217 42 A C 2.127 179.541 177.584 -0.283 0.000 1.191 42 A CA 1.309 53.214 52.037 -0.220 0.000 0.623 42 A CB -0.493 18.380 19.000 -0.212 0.000 0.826 42 A HN 0.240 nan 8.150 nan 0.000 0.444 43 R N -0.315 119.868 120.500 -0.529 0.000 2.080 43 R HA -0.081 4.264 4.340 0.007 0.000 0.236 43 R C 2.066 178.268 176.300 -0.163 0.000 1.137 43 R CA 1.642 57.401 56.100 -0.567 0.000 0.943 43 R CB -1.040 28.596 30.300 -1.108 0.000 0.846 43 R HN 0.656 nan 8.270 nan 0.000 0.431 44 I N 1.286 121.752 120.570 -0.172 0.000 2.335 44 I HA -0.258 3.916 4.170 0.007 0.000 0.251 44 I C 1.481 177.602 176.117 0.006 0.000 1.129 44 I CA 1.238 62.525 61.300 -0.023 0.000 1.402 44 I CB -0.368 37.604 38.000 -0.046 0.000 1.069 44 I HN 0.058 nan 8.210 nan 0.000 0.424 45 D N 0.869 121.251 120.400 -0.030 0.000 2.178 45 D HA -0.129 4.515 4.640 0.007 0.000 0.202 45 D C 1.473 177.787 176.300 0.023 0.000 0.974 45 D CA 1.033 55.027 54.000 -0.010 0.000 0.841 45 D CB -0.123 40.659 40.800 -0.031 0.000 0.953 45 D HN 0.436 nan 8.370 nan 0.000 0.478 46 E N -0.432 119.805 120.200 0.062 0.000 2.359 46 E HA 0.293 4.647 4.350 0.007 0.000 0.187 46 E C 0.978 177.669 176.600 0.152 0.000 1.081 46 E CA 0.125 56.596 56.400 0.118 0.000 0.929 46 E CB 0.299 30.101 29.700 0.171 0.000 1.086 46 E HN 0.238 nan 8.360 nan 0.000 0.462 47 G N 0.804 109.664 108.800 0.101 0.000 2.175 47 G HA2 -0.248 3.716 3.960 0.007 0.000 0.244 47 G HA3 -0.248 3.716 3.960 0.007 0.000 0.244 47 G C -0.201 174.709 174.900 0.016 0.000 0.982 47 G CA -0.351 44.764 45.100 0.025 0.000 0.641 47 G HN 0.221 nan 8.290 nan 0.000 0.527 48 W N 1.634 122.902 121.300 -0.054 0.000 2.150 48 W HA 0.541 5.206 4.660 0.008 0.000 0.341 48 W C 1.106 177.614 176.519 -0.018 0.000 1.276 48 W CA 0.900 58.221 57.345 -0.039 0.000 1.238 48 W CB 0.743 30.152 29.460 -0.084 0.000 1.128 48 W HN 0.494 nan 8.180 nan 0.000 0.581 49 T N -1.044 113.658 114.554 0.247 0.000 2.838 49 T HA 0.376 4.731 4.350 0.007 0.000 0.292 49 T C -1.310 173.539 174.700 0.248 0.000 1.113 49 T CA -0.990 61.227 62.100 0.196 0.000 1.008 49 T CB 1.148 70.087 68.868 0.119 0.000 1.259 49 T HN 0.303 nan 8.240 nan 0.000 0.520 50 Y N 0.567 120.955 120.300 0.147 0.000 2.425 50 Y HA 0.526 5.080 4.550 0.007 0.000 0.331 50 Y C 0.211 176.189 175.900 0.131 0.000 1.157 50 Y CA 0.470 58.666 58.100 0.161 0.000 1.372 50 Y CB 0.162 38.697 38.460 0.126 0.000 1.253 50 Y HN 1.097 nan 8.280 nan 0.000 0.536 51 G N 4.472 112.731 108.800 -0.901 0.000 2.719 51 G HA2 0.241 4.205 3.960 0.007 0.000 0.298 51 G HA3 0.241 4.205 3.960 0.007 0.000 0.298 51 G C -0.431 173.935 174.900 -0.890 0.000 1.411 51 G CA -0.445 44.210 45.100 -0.741 0.000 0.991 51 G HN 0.778 nan 8.290 nan 0.000 0.509 52 E N 0.382 120.266 120.200 -0.527 0.000 2.268 52 E HA -0.023 4.331 4.350 0.007 0.000 0.195 52 E C 0.806 177.326 176.600 -0.133 0.000 0.995 52 E CA 0.600 56.871 56.400 -0.214 0.000 0.836 52 E CB 0.432 30.142 29.700 0.016 0.000 0.763 52 E HN 0.302 nan 8.360 nan 0.000 0.491 53 K N 1.225 121.541 120.400 -0.139 0.000 2.270 53 K HA 0.247 4.571 4.320 0.007 0.000 0.255 53 K C -0.801 175.743 176.600 -0.093 0.000 0.936 53 K CA -0.958 55.275 56.287 -0.090 0.000 0.809 53 K CB 1.776 34.243 32.500 -0.056 0.000 1.131 53 K HN -0.098 nan 8.250 nan 0.000 0.427 54 R N 2.432 122.876 120.500 -0.094 0.000 2.491 54 R HA 0.020 4.364 4.340 0.007 0.000 0.283 54 R C -1.154 175.149 176.300 0.005 0.000 1.072 54 R CA 0.368 56.420 56.100 -0.079 0.000 1.048 54 R CB 0.531 30.727 30.300 -0.173 0.000 0.983 54 R HN 0.620 nan 8.270 nan 0.000 0.450 55 D N 2.729 123.174 120.400 0.076 0.000 2.354 55 D HA 0.075 4.719 4.640 0.007 0.000 0.230 55 D C -0.337 175.973 176.300 0.017 0.000 1.361 55 D CA -0.416 53.616 54.000 0.054 0.000 0.992 55 D CB 1.085 41.914 40.800 0.049 0.000 1.409 55 D HN 0.556 nan 8.370 nan 0.000 0.573 56 D N 2.845 123.271 120.400 0.044 0.000 2.219 56 D HA -0.062 4.583 4.640 0.007 0.000 0.205 56 D C 1.933 178.117 176.300 -0.193 0.000 0.970 56 D CA 0.596 54.596 54.000 -0.000 0.000 0.851 56 D CB 1.069 41.935 40.800 0.110 0.000 0.943 56 D HN 0.529 nan 8.370 nan 0.000 0.488 57 I N 0.648 121.109 120.570 -0.182 0.000 2.233 57 I HA -0.184 3.990 4.170 0.007 0.000 0.243 57 I C 1.915 177.758 176.117 -0.456 0.000 1.093 57 I CA 0.944 62.060 61.300 -0.308 0.000 1.380 57 I CB -0.167 37.634 38.000 -0.332 0.000 1.067 57 I HN 0.044 nan 8.210 nan 0.000 0.413 58 H N 1.664 120.605 119.070 -0.214 0.000 2.539 58 H HA 0.142 4.702 4.556 0.007 0.000 0.269 58 H C -0.032 175.068 175.328 -0.381 0.000 0.980 58 H CA 0.103 56.013 56.048 -0.232 0.000 1.152 58 H CB 0.109 29.784 29.762 -0.146 0.000 1.407 58 H HN 0.230 nan 8.280 nan 0.000 0.564 59 K N 1.201 121.244 120.400 -0.595 0.000 3.653 59 K HA -0.184 4.140 4.320 0.007 0.000 0.275 59 K C -0.495 175.794 176.600 -0.518 0.000 0.962 59 K CA 0.381 55.837 56.287 -1.384 0.000 0.773 59 K CB -0.795 30.768 32.500 -1.561 0.000 1.463 59 K HN 0.080 nan 8.250 nan 0.000 0.450 60 K N 1.387 121.729 120.400 -0.097 0.000 2.244 60 K HA 0.418 4.743 4.320 0.007 0.000 0.260 60 K C -0.887 175.942 176.600 0.381 0.000 0.951 60 K CA -0.702 55.676 56.287 0.152 0.000 0.826 60 K CB 0.977 33.482 32.500 0.009 0.000 1.108 60 K HN 0.252 nan 8.250 nan 0.000 0.433 61 H N 4.328 123.562 119.070 0.274 0.000 2.934 61 H HA 0.240 4.801 4.556 0.008 0.000 0.340 61 H C -2.220 173.170 175.328 0.104 0.000 1.008 61 H CA -2.069 54.126 56.048 0.245 0.000 1.317 61 H CB 2.175 32.134 29.762 0.328 0.000 1.670 61 H HN 0.341 nan 8.280 nan 0.000 0.516 62 P HA -0.019 nan 4.420 nan 0.000 0.233 62 P C 0.867 178.449 177.300 0.470 0.000 1.167 62 P CA 0.531 63.726 63.100 0.158 0.000 0.770 62 P CB 0.105 31.843 31.700 0.063 0.000 0.837 63 C N -0.671 119.008 119.300 0.631 0.000 2.626 63 C HA 0.213 4.677 4.460 0.007 0.000 0.266 63 C C 1.583 176.937 174.990 0.607 0.000 1.317 63 C CA -0.242 59.072 59.018 0.493 0.000 1.716 63 C CB -1.727 26.177 27.740 0.273 0.000 1.819 63 C HN 0.141 nan 8.230 nan 0.000 0.578 64 L N 2.367 123.938 121.223 0.580 0.000 2.511 64 L HA 0.193 4.537 4.340 0.007 0.000 0.239 64 L C 0.237 177.340 176.870 0.388 0.000 1.400 64 L CA 0.140 55.241 54.840 0.434 0.000 1.226 64 L CB -0.868 41.368 42.059 0.294 0.000 1.475 64 L HN 0.265 nan 8.230 nan 0.000 0.428 65 V N -1.839 118.301 119.914 0.376 0.000 3.141 65 V HA 0.705 4.830 4.120 0.007 0.000 0.312 65 V C -2.641 173.619 176.094 0.277 0.000 1.157 65 V CA -2.740 59.687 62.300 0.213 0.000 1.041 65 V CB 1.617 33.498 31.823 0.096 0.000 1.071 65 V HN 0.039 nan 8.190 nan 0.000 0.441 66 P HA 0.103 nan 4.420 nan 0.000 0.267 66 P C 0.067 177.433 177.300 0.110 0.000 1.200 66 P CA 0.276 63.488 63.100 0.187 0.000 0.772 66 P CB 0.140 31.902 31.700 0.104 0.000 0.855 67 Y N 2.563 122.856 120.300 -0.011 0.000 2.139 67 Y HA -0.335 4.220 4.550 0.008 0.000 0.282 67 Y C 1.653 177.468 175.900 -0.143 0.000 1.179 67 Y CA 2.081 60.030 58.100 -0.252 0.000 1.161 67 Y CB -0.557 37.830 38.460 -0.121 0.000 0.970 67 Y HN 0.331 nan 8.280 nan 0.000 0.511 68 D N 0.066 120.457 120.400 -0.014 0.000 2.265 68 D HA -0.161 4.484 4.640 0.007 0.000 0.208 68 D C 1.662 177.881 176.300 -0.136 0.000 0.977 68 D CA 1.510 55.469 54.000 -0.067 0.000 0.871 68 D CB -0.149 40.669 40.800 0.029 0.000 0.925 68 D HN 0.628 nan 8.370 nan 0.000 0.485 69 E N -0.404 119.720 120.200 -0.125 0.000 2.447 69 E HA -0.001 4.354 4.350 0.007 0.000 0.195 69 E C 0.315 176.841 176.600 -0.124 0.000 1.028 69 E CA -0.389 55.954 56.400 -0.096 0.000 0.876 69 E CB 0.476 30.144 29.700 -0.053 0.000 0.885 69 E HN 0.108 nan 8.360 nan 0.000 0.500 70 L N 2.704 123.792 121.223 -0.226 0.000 2.543 70 L HA 0.023 4.367 4.340 0.007 0.000 0.285 70 L C -2.068 174.691 176.870 -0.186 0.000 1.236 70 L CA -1.335 53.364 54.840 -0.236 0.000 0.871 70 L CB -0.371 41.410 42.059 -0.464 0.000 1.121 70 L HN -0.117 nan 8.230 nan 0.000 0.501 71 P HA 0.013 nan 4.420 nan 0.000 0.268 71 P C 0.385 177.621 177.300 -0.106 0.000 1.208 71 P CA -0.197 62.853 63.100 -0.083 0.000 0.777 71 P CB 0.556 32.228 31.700 -0.047 0.000 0.875 72 E N 1.923 122.075 120.200 -0.079 0.000 2.153 72 E HA -0.231 4.124 4.350 0.007 0.000 0.194 72 E C 1.563 178.135 176.600 -0.046 0.000 0.988 72 E CA 1.636 57.993 56.400 -0.071 0.000 0.811 72 E CB -0.360 29.313 29.700 -0.044 0.000 0.746 72 E HN 0.600 nan 8.360 nan 0.000 0.466 73 E N -0.139 120.043 120.200 -0.031 0.000 2.208 73 E HA -0.174 4.180 4.350 0.007 0.000 0.193 73 E C 1.553 178.160 176.600 0.012 0.000 0.988 73 E CA 0.867 57.265 56.400 -0.003 0.000 0.828 73 E CB -0.183 29.515 29.700 -0.003 0.000 0.763 73 E HN 0.174 nan 8.360 nan 0.000 0.478 74 E N 1.685 121.865 120.200 -0.033 0.000 2.106 74 E HA -0.093 4.261 4.350 0.007 0.000 0.192 74 E C 1.888 178.484 176.600 -0.006 0.000 0.984 74 E CA 0.912 57.290 56.400 -0.037 0.000 0.806 74 E CB -0.031 29.609 29.700 -0.099 0.000 0.750 74 E HN 0.370 nan 8.360 nan 0.000 0.458 75 K N 0.657 121.006 120.400 -0.086 0.000 2.097 75 K HA -0.121 4.204 4.320 0.007 0.000 0.205 75 K C 2.167 178.811 176.600 0.074 0.000 1.050 75 K CA 0.899 57.152 56.287 -0.056 0.000 0.938 75 K CB -0.021 32.363 32.500 -0.193 0.000 0.718 75 K HN 0.094 nan 8.250 nan 0.000 0.442 76 E N 0.264 120.493 120.200 0.048 0.000 2.051 76 E HA -0.234 4.120 4.350 0.007 0.000 0.192 76 E C 1.882 178.522 176.600 0.067 0.000 0.991 76 E CA 1.217 57.648 56.400 0.052 0.000 0.799 76 E CB -0.121 29.604 29.700 0.042 0.000 0.748 76 E HN 0.304 nan 8.360 nan 0.000 0.449 77 Y N 1.629 121.919 120.300 -0.017 0.000 2.128 77 Y HA -0.270 4.284 4.550 0.007 0.000 0.284 77 Y C 1.847 177.740 175.900 -0.010 0.000 1.154 77 Y CA 2.133 60.221 58.100 -0.020 0.000 1.149 77 Y CB -0.118 38.319 38.460 -0.038 0.000 0.976 77 Y HN 0.086 nan 8.280 nan 0.000 0.505 78 D N -0.261 120.246 120.400 0.177 0.000 2.123 78 D HA -0.168 4.476 4.640 0.007 0.000 0.196 78 D C 2.246 178.555 176.300 0.015 0.000 0.992 78 D CA 1.485 55.554 54.000 0.115 0.000 0.833 78 D CB -0.250 40.687 40.800 0.229 0.000 0.954 78 D HN 0.420 nan 8.370 nan 0.000 0.455 79 R N 0.202 120.719 120.500 0.029 0.000 2.073 79 R HA -0.011 4.334 4.340 0.007 0.000 0.229 79 R C 1.940 178.203 176.300 -0.061 0.000 1.120 79 R CA 0.757 56.856 56.100 -0.003 0.000 0.967 79 R CB -0.183 30.133 30.300 0.027 0.000 0.862 79 R HN 0.138 nan 8.270 nan 0.000 0.436 80 N N 0.054 118.693 118.700 -0.102 0.000 2.166 80 N HA -0.112 4.632 4.740 0.007 0.000 0.186 80 N C 1.688 177.086 175.510 -0.186 0.000 1.019 80 N CA 1.561 54.527 53.050 -0.140 0.000 0.856 80 N CB -0.481 37.907 38.487 -0.166 0.000 0.993 80 N HN 0.137 nan 8.380 nan 0.000 0.426 81 T N 1.402 115.789 114.554 -0.278 0.000 2.674 81 T HA -0.006 4.348 4.350 0.007 0.000 0.265 81 T C 1.138 175.762 174.700 -0.126 0.000 1.039 81 T CA 1.056 63.007 62.100 -0.248 0.000 1.150 81 T CB -0.420 68.271 68.868 -0.295 0.000 0.864 81 T HN 0.396 nan 8.240 nan 0.000 0.427 85 T N 2.577 117.103 114.554 -0.046 0.000 2.684 85 T HA 0.013 4.367 4.350 0.007 0.000 0.267 85 T C 1.997 176.675 174.700 -0.036 0.000 1.036 85 T CA 1.323 63.400 62.100 -0.038 0.000 1.148 85 T CB -0.138 68.705 68.868 -0.042 0.000 0.863 85 T HN 0.198 nan 8.240 nan 0.000 0.436 86 I N 0.091 120.639 120.570 -0.037 0.000 2.394 86 I HA -0.052 4.122 4.170 0.007 0.000 0.251 86 I C 1.495 177.602 176.117 -0.015 0.000 1.136 86 I CA 0.885 62.166 61.300 -0.032 0.000 1.425 86 I CB -0.252 37.730 38.000 -0.030 0.000 1.079 86 I HN 0.120 nan 8.210 nan 0.000 0.425 90 K N 1.421 121.884 120.400 0.105 0.000 2.103 90 K HA -0.116 4.208 4.320 0.007 0.000 0.204 90 K C 1.882 178.540 176.600 0.097 0.000 1.052 90 K CA 2.078 58.432 56.287 0.112 0.000 0.945 90 K CB 0.000 32.536 32.500 0.059 0.000 0.722 90 K HN 0.263 nan 8.250 nan 0.000 0.443 91 K N 0.691 121.136 120.400 0.076 0.000 2.148 91 K HA -0.014 4.310 4.320 0.007 0.000 0.204 91 K C 1.353 177.997 176.600 0.073 0.000 1.050 91 K CA 1.191 57.512 56.287 0.057 0.000 0.942 91 K CB -0.050 32.474 32.500 0.040 0.000 0.724 91 K HN 0.212 nan 8.250 nan 0.000 0.446 92 L N -0.640 120.663 121.223 0.134 0.000 2.627 92 L HA 0.177 4.521 4.340 0.007 0.000 0.233 92 L C 0.762 177.685 176.870 0.089 0.000 1.144 92 L CA 0.415 55.351 54.840 0.160 0.000 0.892 92 L CB -0.050 42.166 42.059 0.263 0.000 1.039 92 L HN 0.544 nan 8.230 nan 0.000 0.442 93 G N -0.725 108.096 108.800 0.035 0.000 2.131 93 G HA2 -0.245 3.719 3.960 0.007 0.000 0.201 93 G HA3 -0.245 3.719 3.960 0.007 0.000 0.201 93 G C -0.173 174.503 174.900 -0.373 0.000 1.000 93 G CA -0.681 44.319 45.100 -0.166 0.000 0.680 93 G HN 0.129 nan 8.290 nan 0.000 0.514 94 F N 0.650 120.598 119.950 -0.003 0.000 2.450 94 F HA 0.681 5.208 4.527 -0.000 0.000 0.332 94 F C 1.065 176.863 175.800 -0.004 0.000 1.093 94 F CA -0.956 57.041 58.000 -0.004 0.000 1.003 94 F CB 1.195 40.192 39.000 -0.004 0.000 1.151 94 F HN -0.090 nan 8.300 nan 0.000 0.474 95 R N 2.949 123.538 120.500 0.148 0.000 2.410 95 R HA 0.650 4.995 4.340 0.007 0.000 0.288 95 R C -1.002 175.355 176.300 0.095 0.000 1.051 95 R CA -0.506 55.647 56.100 0.089 0.000 1.021 95 R CB 1.111 31.440 30.300 0.048 0.000 1.032 95 R HN 0.609 nan 8.270 nan 0.000 0.481 96 I N 2.326 122.932 120.570 0.061 0.000 2.478 96 I HA 0.307 4.482 4.170 0.007 0.000 0.287 96 I C -0.615 175.517 176.117 0.026 0.000 1.042 96 I CA -0.403 60.921 61.300 0.041 0.000 1.067 96 I CB 2.018 40.036 38.000 0.031 0.000 1.233 96 I HN 0.507 nan 8.210 nan 0.000 0.431 97 E N 4.207 124.419 120.200 0.020 0.000 2.343 97 E HA 0.327 4.681 4.350 0.007 0.000 0.278 97 E C -1.285 175.320 176.600 0.009 0.000 0.910 97 E CA -1.201 55.207 56.400 0.013 0.000 0.757 97 E CB 2.843 32.552 29.700 0.014 0.000 1.218 97 E HN 0.275 nan 8.360 nan 0.000 0.435 98 K N 1.729 122.132 120.400 0.005 0.000 2.448 98 K HA 0.045 4.370 4.320 0.007 0.000 0.278 98 K C -0.121 176.482 176.600 0.004 0.000 1.009 98 K CA 0.301 56.589 56.287 0.003 0.000 0.995 98 K CB 0.484 32.984 32.500 0.001 0.000 0.917 98 K HN 0.370 nan 8.250 nan 0.000 0.481 99 E N 0.000 120.202 120.200 0.003 0.000 2.725 99 E HA 0.000 4.354 4.350 0.007 0.000 0.291 99 E CA 0.000 56.402 56.400 0.004 0.000 0.976 99 E CB 0.000 29.702 29.700 0.003 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440