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 1o4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.478 174.600 -0.204 0.000 1.055 1 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 2 I N 2.241 122.638 120.570 -0.289 0.000 2.567 2 I HA -0.085 4.092 4.170 0.013 0.000 0.257 2 I C 1.731 177.487 176.117 -0.602 0.000 1.184 2 I CA 1.204 62.204 61.300 -0.500 0.000 1.451 2 I CB -0.215 37.414 38.000 -0.617 0.000 1.089 2 I HN 0.582 nan 8.210 nan 0.000 0.441 3 Q N 1.558 121.103 119.800 -0.426 0.000 2.364 3 Q HA 0.039 4.387 4.340 0.013 0.000 0.207 3 Q C 2.263 178.186 176.000 -0.129 0.000 0.970 3 Q CA 1.548 57.249 55.803 -0.169 0.000 0.888 3 Q CB -0.188 28.523 28.738 -0.046 0.000 0.951 3 Q HN 0.752 nan 8.270 nan 0.000 0.469 4 A N 0.131 122.830 122.820 -0.202 0.000 2.072 4 A HA -0.017 4.310 4.320 0.013 0.000 0.216 4 A C 0.381 177.801 177.584 -0.273 0.000 1.156 4 A CA 0.136 52.063 52.037 -0.183 0.000 0.701 4 A CB 0.191 19.102 19.000 -0.149 0.000 0.816 4 A HN 0.088 nan 8.150 nan 0.000 0.458 5 E N 1.360 121.287 120.200 -0.455 0.000 2.384 5 E HA 0.008 4.365 4.350 0.013 0.000 0.266 5 E C 0.867 177.105 176.600 -0.604 0.000 1.012 5 E CA 0.068 55.996 56.400 -0.786 0.000 0.901 5 E CB 0.494 29.139 29.700 -1.760 0.000 0.967 5 E HN 0.623 nan 8.360 nan 0.000 0.435 6 E N 4.466 124.368 120.200 -0.496 0.000 2.268 6 E HA -0.163 4.194 4.350 0.013 0.000 0.195 6 E C 1.155 177.702 176.600 -0.088 0.000 0.995 6 E CA 0.862 57.112 56.400 -0.250 0.000 0.836 6 E CB -0.206 29.423 29.700 -0.118 0.000 0.763 6 E HN 0.759 nan 8.360 nan 0.000 0.491 7 W N -0.175 121.195 121.300 0.116 0.000 3.256 7 W HA 0.203 4.869 4.660 0.009 0.000 0.269 7 W C -0.117 176.612 176.519 0.350 0.000 1.310 7 W CA -0.963 56.473 57.345 0.152 0.000 1.673 7 W CB -0.794 28.652 29.460 -0.024 0.000 1.115 7 W HN -0.176 nan 8.180 nan 0.000 0.686 8 Y N 1.823 122.200 120.300 0.128 0.000 2.477 8 Y HA 0.239 4.798 4.550 0.016 0.000 0.349 8 Y C 0.112 176.138 175.900 0.211 0.000 0.977 8 Y CA -1.506 56.703 58.100 0.182 0.000 1.214 8 Y CB -0.057 38.311 38.460 -0.154 0.000 1.124 8 Y HN -0.199 nan 8.280 nan 0.000 0.521 9 F N 3.572 123.252 119.950 -0.450 0.000 2.765 9 F HA 0.244 4.778 4.527 0.012 0.000 0.302 9 F C 1.736 177.238 175.800 -0.497 0.000 1.111 9 F CA 0.230 58.018 58.000 -0.353 0.000 1.359 9 F CB -0.417 38.480 39.000 -0.172 0.000 1.097 9 F HN 0.817 nan 8.300 nan 0.000 0.577 10 G N 0.658 108.854 108.800 -1.006 0.000 2.622 10 G HA2 -0.409 3.559 3.960 0.013 0.000 0.307 10 G HA3 -0.409 3.559 3.960 0.013 0.000 0.307 10 G C 0.574 175.390 174.900 -0.140 0.000 1.226 10 G CA 0.164 44.901 45.100 -0.606 0.000 0.997 10 G HN 0.292 nan 8.290 nan 0.000 0.551 11 K N 1.654 122.047 120.400 -0.013 0.000 2.142 11 K HA 0.451 4.779 4.320 0.013 0.000 0.250 11 K C 0.383 176.996 176.600 0.021 0.000 1.148 11 K CA -0.046 56.258 56.287 0.028 0.000 1.040 11 K CB -0.936 31.592 32.500 0.047 0.000 1.569 11 K HN 0.582 nan 8.250 nan 0.000 0.361 12 I N -0.488 120.097 120.570 0.026 0.000 2.785 12 I HA 0.434 4.612 4.170 0.013 0.000 0.302 12 I C 0.185 176.313 176.117 0.018 0.000 1.069 12 I CA -0.965 60.356 61.300 0.035 0.000 1.045 12 I CB 1.918 39.964 38.000 0.077 0.000 1.236 12 I HN 0.168 nan 8.210 nan 0.000 0.429 13 T N 0.599 115.158 114.554 0.007 0.000 2.828 13 T HA 0.266 4.624 4.350 0.013 0.000 0.290 13 T C 0.999 175.679 174.700 -0.034 0.000 1.019 13 T CA -0.257 61.834 62.100 -0.015 0.000 1.031 13 T CB 1.423 70.282 68.868 -0.016 0.000 1.001 13 T HN 0.920 nan 8.240 nan 0.000 0.531 14 R N 0.357 120.807 120.500 -0.083 0.000 2.091 14 R HA -0.113 4.234 4.340 0.013 0.000 0.238 14 R C 2.632 178.888 176.300 -0.074 0.000 1.136 14 R CA 1.510 57.511 56.100 -0.165 0.000 0.959 14 R CB -0.267 29.861 30.300 -0.288 0.000 0.856 14 R HN 0.802 nan 8.270 nan 0.000 0.437 15 R N 0.170 120.643 120.500 -0.046 0.000 2.081 15 R HA -0.185 4.162 4.340 0.013 0.000 0.235 15 R C 2.076 178.379 176.300 0.005 0.000 1.131 15 R CA 1.947 58.040 56.100 -0.012 0.000 0.960 15 R CB -0.176 30.117 30.300 -0.013 0.000 0.856 15 R HN 0.205 nan 8.270 nan 0.000 0.436 16 E N 0.474 120.676 120.200 0.003 0.000 2.077 16 E HA -0.158 4.200 4.350 0.013 0.000 0.193 16 E C 1.827 178.433 176.600 0.011 0.000 0.989 16 E CA 1.962 58.371 56.400 0.014 0.000 0.800 16 E CB -0.144 29.570 29.700 0.024 0.000 0.746 16 E HN 0.409 nan 8.360 nan 0.000 0.452 17 S N -0.000 115.704 115.700 0.007 0.000 2.368 17 S HA -0.204 4.273 4.470 0.013 0.000 0.225 17 S C 1.893 176.500 174.600 0.013 0.000 1.030 17 S CA 1.335 59.529 58.200 -0.011 0.000 0.999 17 S CB -0.472 62.750 63.200 0.037 0.000 0.844 17 S HN 0.396 nan 8.310 nan 0.000 0.459 18 E N 0.985 121.221 120.200 0.060 0.000 2.106 18 E HA -0.087 4.271 4.350 0.013 0.000 0.192 18 E C 2.377 178.988 176.600 0.018 0.000 0.984 18 E CA 0.784 57.215 56.400 0.051 0.000 0.806 18 E CB -0.196 29.553 29.700 0.082 0.000 0.750 18 E HN 0.565 nan 8.360 nan 0.000 0.458 19 R N 0.982 121.491 120.500 0.015 0.000 2.081 19 R HA -0.127 4.220 4.340 0.013 0.000 0.235 19 R C 2.246 178.548 176.300 0.005 0.000 1.131 19 R CA 0.974 57.081 56.100 0.011 0.000 0.960 19 R CB -0.125 30.183 30.300 0.014 0.000 0.856 19 R HN 0.160 nan 8.270 nan 0.000 0.436 20 L N 0.467 121.688 121.223 -0.004 0.000 2.056 20 L HA -0.149 4.198 4.340 0.013 0.000 0.207 20 L C 2.338 179.188 176.870 -0.033 0.000 1.078 20 L CA 1.030 55.862 54.840 -0.014 0.000 0.749 20 L CB -0.241 41.799 42.059 -0.032 0.000 0.901 20 L HN 0.230 nan 8.230 nan 0.000 0.433 21 L N -0.694 120.502 121.223 -0.046 0.000 2.240 21 L HA -0.103 4.245 4.340 0.013 0.000 0.211 21 L C 1.512 178.371 176.870 -0.018 0.000 1.106 21 L CA 0.484 55.297 54.840 -0.045 0.000 0.793 21 L CB -0.122 41.901 42.059 -0.060 0.000 0.927 21 L HN 0.227 nan 8.230 nan 0.000 0.446 22 L N 0.852 122.072 121.223 -0.006 0.000 2.855 22 L HA 0.057 4.404 4.340 0.013 0.000 0.245 22 L C 0.407 177.282 176.870 0.009 0.000 1.276 22 L CA -0.172 54.672 54.840 0.007 0.000 1.118 22 L CB -0.848 41.219 42.059 0.012 0.000 1.444 22 L HN 0.216 nan 8.230 nan 0.000 0.440 23 N N 0.620 119.320 118.700 0.001 0.000 2.426 23 N HA 0.199 4.947 4.740 0.013 0.000 0.275 23 N C 0.956 176.463 175.510 -0.006 0.000 1.019 23 N CA 0.221 53.271 53.050 -0.001 0.000 0.941 23 N CB 2.008 40.492 38.487 -0.004 0.000 1.123 23 N HN 0.180 nan 8.380 nan 0.000 0.486 24 A N 3.937 126.754 122.820 -0.006 0.000 2.042 24 A HA -0.182 4.146 4.320 0.013 0.000 0.222 24 A C 1.590 179.145 177.584 -0.049 0.000 1.167 24 A CA 1.537 53.561 52.037 -0.021 0.000 0.649 24 A CB -0.321 18.669 19.000 -0.017 0.000 0.809 24 A HN 0.871 nan 8.150 nan 0.000 0.457 25 E N 0.069 120.247 120.200 -0.037 0.000 2.427 25 E HA -0.042 4.316 4.350 0.013 0.000 0.196 25 E C -0.337 176.234 176.600 -0.048 0.000 1.028 25 E CA -0.212 56.162 56.400 -0.043 0.000 0.864 25 E CB -0.073 29.610 29.700 -0.027 0.000 0.813 25 E HN 0.503 nan 8.360 nan 0.000 0.514 26 N N 2.750 121.425 118.700 -0.041 0.000 2.442 26 N HA 0.095 4.843 4.740 0.013 0.000 0.265 26 N C -2.200 173.273 175.510 -0.062 0.000 1.138 26 N CA -0.991 52.035 53.050 -0.039 0.000 0.956 26 N CB 0.645 39.117 38.487 -0.025 0.000 1.067 26 N HN 0.050 nan 8.380 nan 0.000 0.474 27 P HA 0.248 nan 4.420 nan 0.000 0.279 27 P C -0.269 176.960 177.300 -0.119 0.000 1.276 27 P CA -0.529 62.510 63.100 -0.102 0.000 0.801 27 P CB 1.253 32.905 31.700 -0.080 0.000 1.127 28 R N -0.437 119.939 120.500 -0.208 0.000 2.640 28 R HA 0.311 4.659 4.340 0.013 0.000 0.270 28 R C 1.282 177.312 176.300 -0.450 0.000 1.024 28 R CA 1.139 57.010 56.100 -0.380 0.000 1.085 28 R CB -0.764 29.118 30.300 -0.697 0.000 0.963 28 R HN 0.908 nan 8.270 nan 0.000 0.426 29 G N 1.675 110.352 108.800 -0.206 0.000 2.176 29 G HA2 -0.279 3.689 3.960 0.013 0.000 0.253 29 G HA3 -0.279 3.689 3.960 0.013 0.000 0.253 29 G C 0.216 175.218 174.900 0.170 0.000 0.979 29 G CA 0.188 45.325 45.100 0.061 0.000 0.641 29 G HN 0.600 nan 8.290 nan 0.000 0.530 30 T N 1.175 115.790 114.554 0.101 0.000 2.928 30 T HA 0.513 4.870 4.350 0.013 0.000 0.305 30 T C -0.001 174.811 174.700 0.187 0.000 1.035 30 T CA 1.101 63.275 62.100 0.123 0.000 1.145 30 T CB 0.493 69.371 68.868 0.016 0.000 0.963 30 T HN 1.166 nan 8.240 nan 0.000 0.545 31 F N 1.956 121.884 119.950 -0.037 0.000 2.745 31 F HA 0.808 5.342 4.527 0.011 0.000 0.316 31 F C -2.010 173.742 175.800 -0.080 0.000 1.155 31 F CA -1.740 56.225 58.000 -0.059 0.000 0.937 31 F CB 1.166 40.138 39.000 -0.047 0.000 1.361 31 F HN 0.510 nan 8.300 nan 0.000 0.472 32 L N -0.161 120.965 121.223 -0.160 0.000 2.622 32 L HA 0.886 5.234 4.340 0.013 0.000 0.258 32 L C -2.035 174.911 176.870 0.127 0.000 0.996 32 L CA -1.079 53.622 54.840 -0.232 0.000 0.858 32 L CB 1.592 43.168 42.059 -0.805 0.000 1.449 32 L HN 0.626 nan 8.230 nan 0.000 0.411 33 V N 1.278 121.360 119.914 0.280 0.000 2.555 33 V HA 0.892 5.020 4.120 0.013 0.000 0.302 33 V C -0.192 176.032 176.094 0.218 0.000 1.038 33 V CA -0.343 62.167 62.300 0.349 0.000 0.887 33 V CB 1.682 33.841 31.823 0.560 0.000 0.991 33 V HN 1.041 nan 8.190 nan 0.000 0.434 34 R N 2.316 122.942 120.500 0.210 0.000 2.831 34 R HA 0.689 5.037 4.340 0.013 0.000 0.266 34 R C -0.984 175.505 176.300 0.314 0.000 1.051 34 R CA -1.039 55.122 56.100 0.102 0.000 0.943 34 R CB 1.915 32.248 30.300 0.056 0.000 1.228 34 R HN 0.524 nan 8.270 nan 0.000 0.467 35 E N 0.882 121.234 120.200 0.254 0.000 2.373 35 E HA 0.090 4.448 4.350 0.013 0.000 0.263 35 E C -0.508 176.173 176.600 0.134 0.000 1.073 35 E CA -0.311 56.245 56.400 0.260 0.000 0.894 35 E CB 1.294 31.100 29.700 0.176 0.000 1.008 35 E HN 0.464 nan 8.360 nan 0.000 0.420 36 S N 1.383 117.131 115.700 0.080 0.000 2.565 36 S HA -0.006 4.472 4.470 0.013 0.000 0.276 36 S C 0.824 175.429 174.600 0.008 0.000 1.326 36 S CA -0.243 57.977 58.200 0.034 0.000 1.045 36 S CB 0.770 63.976 63.200 0.011 0.000 0.918 36 S HN 0.508 nan 8.310 nan 0.000 0.505 37 E N 1.653 121.846 120.200 -0.011 0.000 2.150 37 E HA -0.073 4.285 4.350 0.013 0.000 0.193 37 E C 1.376 177.967 176.600 -0.015 0.000 0.985 37 E CA 1.541 57.931 56.400 -0.016 0.000 0.814 37 E CB 0.075 29.755 29.700 -0.033 0.000 0.752 37 E HN 0.926 nan 8.360 nan 0.000 0.466 38 T N -3.784 110.759 114.554 -0.018 0.000 3.041 38 T HA 0.083 4.441 4.350 0.013 0.000 0.276 38 T C 0.581 175.271 174.700 -0.017 0.000 0.948 38 T CA -0.377 61.714 62.100 -0.016 0.000 0.885 38 T CB 0.584 69.442 68.868 -0.017 0.000 1.175 38 T HN -0.210 nan 8.240 nan 0.000 0.529 39 T N 3.297 117.840 114.554 -0.019 0.000 2.794 39 T HA 0.357 4.714 4.350 0.013 0.000 0.304 39 T C -0.168 174.507 174.700 -0.042 0.000 0.973 39 T CA -0.464 61.622 62.100 -0.023 0.000 0.972 39 T CB 1.003 69.862 68.868 -0.015 0.000 0.952 39 T HN 0.310 nan 8.240 nan 0.000 0.509 40 K N 2.034 122.409 120.400 -0.041 0.000 2.448 40 K HA 0.268 4.596 4.320 0.013 0.000 0.278 40 K C 1.437 177.986 176.600 -0.086 0.000 1.009 40 K CA 1.012 57.266 56.287 -0.055 0.000 0.995 40 K CB -0.029 32.449 32.500 -0.037 0.000 0.917 40 K HN 0.802 nan 8.250 nan 0.000 0.481 41 G N 1.628 110.351 108.800 -0.127 0.000 2.189 41 G HA2 -0.317 3.650 3.960 0.013 0.000 0.267 41 G HA3 -0.317 3.650 3.960 0.013 0.000 0.267 41 G C -0.020 174.715 174.900 -0.275 0.000 0.975 41 G CA 0.443 45.433 45.100 -0.183 0.000 0.644 41 G HN 0.896 nan 8.290 nan 0.000 0.537 42 A N -0.780 121.900 122.820 -0.233 0.000 2.325 42 A HA 0.872 5.199 4.320 0.013 0.000 0.333 42 A C -0.401 177.056 177.584 -0.212 0.000 1.155 42 A CA -0.685 51.240 52.037 -0.187 0.000 0.814 42 A CB 1.045 20.006 19.000 -0.065 0.000 1.206 42 A HN 0.527 nan 8.150 nan 0.000 0.482 43 Y N -0.738 119.643 120.300 0.134 0.000 2.596 43 Y HA 0.544 5.102 4.550 0.013 0.000 0.326 43 Y C 0.358 176.348 175.900 0.150 0.000 1.167 43 Y CA -0.600 57.610 58.100 0.184 0.000 1.246 43 Y CB 1.725 40.349 38.460 0.273 0.000 1.347 43 Y HN 0.629 nan 8.280 nan 0.000 0.515 44 C N 2.121 121.633 119.300 0.353 0.000 2.441 44 C HA 0.489 4.957 4.460 0.013 0.000 0.318 44 C C -0.848 174.297 174.990 0.258 0.000 1.222 44 C CA -0.857 58.309 59.018 0.246 0.000 1.474 44 C CB 0.672 28.514 27.740 0.170 0.000 2.125 44 C HN 0.572 nan 8.230 nan 0.000 0.479 45 L N 3.884 125.253 121.223 0.244 0.000 2.264 45 L HA 0.510 4.858 4.340 0.013 0.000 0.287 45 L C -0.031 176.972 176.870 0.222 0.000 1.039 45 L CA 0.698 55.675 54.840 0.228 0.000 0.829 45 L CB 0.743 42.906 42.059 0.174 0.000 1.211 45 L HN 0.697 nan 8.230 nan 0.000 0.427 46 S N 4.142 119.943 115.700 0.169 0.000 2.457 46 S HA 0.773 5.250 4.470 0.013 0.000 0.289 46 S C -0.586 174.036 174.600 0.037 0.000 1.163 46 S CA -0.573 57.655 58.200 0.046 0.000 1.078 46 S CB 1.397 64.655 63.200 0.097 0.000 0.987 46 S HN 0.437 nan 8.310 nan 0.000 0.482 47 V N 2.704 122.600 119.914 -0.030 0.000 2.709 47 V HA 0.564 4.692 4.120 0.013 0.000 0.308 47 V C 0.118 176.209 176.094 -0.004 0.000 1.062 47 V CA -1.025 61.317 62.300 0.070 0.000 0.901 47 V CB 2.044 33.984 31.823 0.194 0.000 1.003 47 V HN 0.917 nan 8.190 nan 0.000 0.425 48 S N 2.101 117.811 115.700 0.018 0.000 2.586 48 S HA 0.696 5.173 4.470 0.013 0.000 0.274 48 S C -0.762 173.847 174.600 0.014 0.000 1.281 48 S CA -0.331 57.868 58.200 -0.003 0.000 1.035 48 S CB 1.783 64.981 63.200 -0.003 0.000 0.962 48 S HN 0.823 nan 8.310 nan 0.000 0.512 49 D N -0.087 120.328 120.400 0.026 0.000 2.559 49 D HA 0.696 5.343 4.640 0.013 0.000 0.250 49 D C -1.764 174.602 176.300 0.111 0.000 1.135 49 D CA -0.639 53.390 54.000 0.049 0.000 0.955 49 D CB 1.796 42.625 40.800 0.048 0.000 1.442 49 D HN 0.525 nan 8.370 nan 0.000 0.471 50 F N 1.350 121.279 119.950 -0.034 0.000 2.635 50 F HA 0.474 5.009 4.527 0.012 0.000 0.314 50 F C -1.965 173.831 175.800 -0.006 0.000 1.119 50 F CA -0.524 57.460 58.000 -0.026 0.000 1.000 50 F CB 1.510 40.485 39.000 -0.041 0.000 1.278 50 F HN 0.366 nan 8.300 nan 0.000 0.446 51 D N 2.694 122.488 120.400 -1.011 0.000 2.622 51 D HA 0.254 4.902 4.640 0.013 0.000 0.255 51 D C -0.685 175.135 176.300 -0.801 0.000 1.246 51 D CA -0.686 52.914 54.000 -0.667 0.000 0.795 51 D CB 0.713 41.367 40.800 -0.243 0.000 1.369 51 D HN 0.284 nan 8.370 nan 0.000 0.425 52 N N -0.054 118.418 118.700 -0.379 0.000 2.309 52 N HA -0.035 4.713 4.740 0.013 0.000 0.182 52 N C 1.539 176.942 175.510 -0.178 0.000 1.018 52 N CA 1.417 54.336 53.050 -0.219 0.000 0.876 52 N CB -0.372 38.079 38.487 -0.060 0.000 0.972 52 N HN 0.585 nan 8.380 nan 0.000 0.434 53 A N 1.521 124.240 122.820 -0.168 0.000 1.832 53 A HA -0.056 4.271 4.320 0.013 0.000 0.214 53 A C 1.995 179.502 177.584 -0.127 0.000 1.204 53 A CA 1.249 53.217 52.037 -0.115 0.000 0.606 53 A CB -0.202 18.746 19.000 -0.087 0.000 0.849 53 A HN 0.184 nan 8.150 nan 0.000 0.445 54 K N -1.023 119.276 120.400 -0.167 0.000 2.379 54 K HA 0.300 4.628 4.320 0.013 0.000 0.194 54 K C 1.136 177.620 176.600 -0.193 0.000 1.031 54 K CA 0.415 56.613 56.287 -0.148 0.000 1.037 54 K CB -0.000 32.426 32.500 -0.123 0.000 0.824 54 K HN 0.672 nan 8.250 nan 0.000 0.516 55 G N 2.081 110.659 108.800 -0.370 0.000 2.569 55 G HA2 -0.303 3.665 3.960 0.013 0.000 0.259 55 G HA3 -0.303 3.665 3.960 0.013 0.000 0.259 55 G C -0.667 174.071 174.900 -0.271 0.000 1.263 55 G CA -0.382 44.474 45.100 -0.406 0.000 0.928 55 G HN 0.178 nan 8.290 nan 0.000 0.572 56 L N 2.216 123.508 121.223 0.115 0.000 2.410 56 L HA 0.595 4.942 4.340 0.013 0.000 0.273 56 L C 0.595 177.495 176.870 0.050 0.000 1.144 56 L CA 0.571 55.528 54.840 0.195 0.000 0.863 56 L CB -0.012 42.182 42.059 0.224 0.000 1.140 56 L HN 1.189 nan 8.230 nan 0.000 0.463 57 N N 2.581 121.295 118.700 0.024 0.000 2.934 57 N HA 0.741 5.488 4.740 0.013 0.000 0.253 57 N C -1.921 173.567 175.510 -0.036 0.000 1.466 57 N CA -1.041 52.000 53.050 -0.014 0.000 0.858 57 N CB 1.641 40.106 38.487 -0.037 0.000 1.459 57 N HN 0.184 nan 8.380 nan 0.000 0.532 58 V N -0.056 119.812 119.914 -0.077 0.000 2.656 58 V HA 0.583 4.710 4.120 0.013 0.000 0.307 58 V C -0.757 175.153 176.094 -0.306 0.000 1.051 58 V CA -0.717 61.477 62.300 -0.176 0.000 0.893 58 V CB 1.696 33.408 31.823 -0.184 0.000 0.999 58 V HN 0.616 nan 8.190 nan 0.000 0.426 59 K N 2.663 122.815 120.400 -0.413 0.000 2.259 59 K HA 0.632 4.960 4.320 0.013 0.000 0.249 59 K C -1.070 175.006 176.600 -0.873 0.000 0.942 59 K CA -0.680 55.279 56.287 -0.547 0.000 0.816 59 K CB 1.825 34.089 32.500 -0.394 0.000 1.155 59 K HN 0.728 nan 8.250 nan 0.000 0.428 60 H N 1.905 120.640 119.070 -0.558 0.000 2.609 60 H HA 0.352 4.915 4.556 0.012 0.000 0.344 60 H C -0.839 174.134 175.328 -0.592 0.000 1.040 60 H CA -0.418 55.386 56.048 -0.407 0.000 1.216 60 H CB 1.173 30.824 29.762 -0.185 0.000 1.529 60 H HN 0.457 nan 8.280 nan 0.000 0.519 61 Y N 0.608 120.964 120.300 0.093 0.000 2.485 61 Y HA 0.273 4.831 4.550 0.013 0.000 0.345 61 Y C 0.449 176.392 175.900 0.072 0.000 0.998 61 Y CA -0.913 57.215 58.100 0.048 0.000 1.059 61 Y CB 2.302 40.745 38.460 -0.029 0.000 1.234 61 Y HN 0.358 nan 8.280 nan 0.000 0.461 62 K N 3.229 123.755 120.400 0.211 0.000 2.211 62 K HA 0.538 4.866 4.320 0.013 0.000 0.275 62 K C -1.258 175.426 176.600 0.139 0.000 1.024 62 K CA -0.302 56.076 56.287 0.152 0.000 0.887 62 K CB 0.580 33.140 32.500 0.100 0.000 1.084 62 K HN 0.676 nan 8.250 nan 0.000 0.463 63 I N 5.706 126.375 120.570 0.165 0.000 2.312 63 I HA 0.264 4.441 4.170 0.013 0.000 0.290 63 I C 0.183 176.344 176.117 0.074 0.000 1.008 63 I CA -0.691 60.705 61.300 0.161 0.000 1.226 63 I CB 1.192 39.374 38.000 0.303 0.000 1.371 63 I HN 0.470 nan 8.210 nan 0.000 0.468 64 R N 4.764 125.139 120.500 -0.209 0.000 2.404 64 R HA 0.507 4.855 4.340 0.013 0.000 0.291 64 R C -0.515 175.541 176.300 -0.406 0.000 1.025 64 R CA -0.949 54.911 56.100 -0.399 0.000 0.991 64 R CB 1.463 31.329 30.300 -0.724 0.000 1.053 64 R HN 0.286 nan 8.270 nan 0.000 0.479 65 K N 3.400 123.631 120.400 -0.282 0.000 2.463 65 K HA 0.319 4.646 4.320 0.013 0.000 0.255 65 K C -1.284 175.156 176.600 -0.266 0.000 0.942 65 K CA -0.378 55.673 56.287 -0.394 0.000 0.814 65 K CB 0.976 33.276 32.500 -0.334 0.000 1.122 65 K HN 0.475 nan 8.250 nan 0.000 0.425 66 L N 3.549 124.634 121.223 -0.231 0.000 2.379 66 L HA 0.365 4.712 4.340 0.013 0.000 0.269 66 L C 0.373 177.172 176.870 -0.117 0.000 1.084 66 L CA -0.578 54.204 54.840 -0.097 0.000 0.802 66 L CB 1.202 43.261 42.059 -0.001 0.000 1.175 66 L HN 0.739 nan 8.230 nan 0.000 0.448 67 D N -0.762 119.599 120.400 -0.064 0.000 2.312 67 D HA -0.103 4.545 4.640 0.013 0.000 0.211 67 D C 1.593 177.871 176.300 -0.036 0.000 0.964 67 D CA 0.700 54.672 54.000 -0.048 0.000 0.877 67 D CB 0.189 40.973 40.800 -0.027 0.000 0.924 67 D HN 0.454 nan 8.370 nan 0.000 0.515 68 S N -0.751 114.930 115.700 -0.031 0.000 2.603 68 S HA 0.199 4.676 4.470 0.013 0.000 0.229 68 S C 1.840 176.428 174.600 -0.020 0.000 0.972 68 S CA 0.513 58.703 58.200 -0.017 0.000 0.935 68 S CB 0.248 63.443 63.200 -0.008 0.000 0.769 68 S HN 0.498 nan 8.310 nan 0.000 0.536 69 G N 1.030 109.796 108.800 -0.055 0.000 2.475 69 G HA2 -0.158 3.810 3.960 0.013 0.000 0.209 69 G HA3 -0.158 3.810 3.960 0.013 0.000 0.209 69 G C 0.379 175.219 174.900 -0.101 0.000 1.127 69 G CA -0.379 44.689 45.100 -0.053 0.000 0.681 69 G HN 0.852 nan 8.290 nan 0.000 0.517 70 G N 0.225 109.006 108.800 -0.032 0.000 2.569 70 G HA2 0.525 4.492 3.960 0.013 0.000 0.249 70 G HA3 0.525 4.492 3.960 0.013 0.000 0.249 70 G C -0.572 174.297 174.900 -0.052 0.000 1.216 70 G CA -0.146 44.995 45.100 0.068 0.000 0.845 70 G HN 0.414 nan 8.290 nan 0.000 0.568 71 F N 0.386 120.472 119.950 0.227 0.000 2.480 71 F HA 0.640 5.174 4.527 0.011 0.000 0.329 71 F C -0.079 175.925 175.800 0.341 0.000 1.091 71 F CA -0.394 57.729 58.000 0.204 0.000 0.972 71 F CB 2.161 41.294 39.000 0.220 0.000 1.150 71 F HN 0.647 nan 8.300 nan 0.000 0.467 72 Y N 0.085 120.609 120.300 0.373 0.000 2.702 72 Y HA 0.575 5.132 4.550 0.011 0.000 0.336 72 Y C -0.921 175.124 175.900 0.242 0.000 1.203 72 Y CA -1.435 56.851 58.100 0.310 0.000 1.072 72 Y CB 0.523 39.070 38.460 0.146 0.000 1.327 72 Y HN 0.428 nan 8.280 nan 0.000 0.456 73 I N 0.353 121.179 120.570 0.427 0.000 2.947 73 I HA 0.065 4.243 4.170 0.013 0.000 0.263 73 I C 0.642 177.000 176.117 0.402 0.000 1.130 73 I CA 0.868 62.328 61.300 0.265 0.000 1.448 73 I CB 0.650 38.695 38.000 0.075 0.000 1.222 73 I HN 0.745 nan 8.210 nan 0.000 0.453 74 T N -0.165 114.620 114.554 0.385 0.000 2.779 74 T HA 0.172 4.529 4.350 0.013 0.000 0.280 74 T C 1.153 175.846 174.700 -0.012 0.000 0.987 74 T CA -0.259 61.968 62.100 0.213 0.000 0.966 74 T CB 1.311 70.246 68.868 0.112 0.000 0.933 74 T HN 0.274 nan 8.240 nan 0.000 0.442 75 S N 4.944 120.426 115.700 -0.363 0.000 2.440 75 S HA -0.115 4.363 4.470 0.013 0.000 0.238 75 S C 1.714 176.048 174.600 -0.443 0.000 1.010 75 S CA 0.377 58.061 58.200 -0.860 0.000 0.972 75 S CB -0.242 62.570 63.200 -0.647 0.000 0.774 75 S HN 0.706 nan 8.310 nan 0.000 0.501 76 R N 1.306 121.662 120.500 -0.240 0.000 2.236 76 R HA 0.161 4.509 4.340 0.013 0.000 0.208 76 R C 0.162 176.336 176.300 -0.210 0.000 1.036 76 R CA 0.523 56.513 56.100 -0.182 0.000 1.001 76 R CB -1.295 28.940 30.300 -0.108 0.000 0.896 76 R HN 0.448 nan 8.270 nan 0.000 0.464 77 T N 2.100 116.522 114.554 -0.221 0.000 3.141 77 T HA 0.312 4.669 4.350 0.013 0.000 0.377 77 T C -0.270 174.160 174.700 -0.450 0.000 1.258 77 T CA -0.496 61.398 62.100 -0.343 0.000 1.263 77 T CB 1.404 70.143 68.868 -0.215 0.000 1.066 77 T HN 0.015 nan 8.240 nan 0.000 0.546 78 Q N 1.772 121.212 119.800 -0.600 0.000 2.215 78 Q HA 0.754 5.102 4.340 0.013 0.000 0.256 78 Q C -1.067 174.350 176.000 -0.972 0.000 0.972 78 Q CA -0.835 54.681 55.803 -0.479 0.000 0.889 78 Q CB 1.865 30.495 28.738 -0.181 0.000 1.281 78 Q HN 0.479 nan 8.270 nan 0.000 0.456 79 F N -0.108 119.916 119.950 0.124 0.000 2.603 79 F HA 0.333 4.866 4.527 0.009 0.000 0.317 79 F C 0.935 176.870 175.800 0.225 0.000 1.066 79 F CA -0.991 57.075 58.000 0.110 0.000 0.941 79 F CB 1.180 40.222 39.000 0.071 0.000 1.291 79 F HN 0.399 nan 8.300 nan 0.000 0.472 80 N N 0.175 119.072 118.700 0.328 0.000 2.494 80 N HA -0.018 4.730 4.740 0.013 0.000 0.182 80 N C -0.183 175.551 175.510 0.373 0.000 1.076 80 N CA 0.589 53.814 53.050 0.290 0.000 0.908 80 N CB 0.127 38.719 38.487 0.175 0.000 0.967 80 N HN 0.602 nan 8.380 nan 0.000 0.449 81 S N -1.494 114.374 115.700 0.279 0.000 2.565 81 S HA 0.288 4.765 4.470 0.013 0.000 0.269 81 S C 0.396 174.713 174.600 -0.472 0.000 1.153 81 S CA -0.819 57.319 58.200 -0.102 0.000 0.835 81 S CB 1.133 64.316 63.200 -0.028 0.000 1.122 81 S HN -0.101 nan 8.310 nan 0.000 0.462 82 L N 1.386 122.002 121.223 -1.013 0.000 2.093 82 L HA 0.057 4.405 4.340 0.013 0.000 0.208 82 L C 2.463 179.190 176.870 -0.240 0.000 1.085 82 L CA 2.056 56.493 54.840 -0.672 0.000 0.755 82 L CB -1.158 40.538 42.059 -0.604 0.000 0.904 82 L HN 0.882 nan 8.230 nan 0.000 0.435 83 Q N -0.826 118.942 119.800 -0.054 0.000 2.084 83 Q HA -0.226 4.122 4.340 0.013 0.000 0.202 83 Q C 2.269 178.236 176.000 -0.056 0.000 0.978 83 Q CA 1.949 57.816 55.803 0.107 0.000 0.844 83 Q CB -0.274 28.566 28.738 0.170 0.000 0.898 83 Q HN 0.592 nan 8.270 nan 0.000 0.426 84 Q N -0.052 119.701 119.800 -0.078 0.000 2.119 84 Q HA -0.088 4.260 4.340 0.013 0.000 0.201 84 Q C 2.050 177.803 176.000 -0.412 0.000 0.972 84 Q CA 0.921 56.669 55.803 -0.092 0.000 0.847 84 Q CB -0.112 28.678 28.738 0.086 0.000 0.903 84 Q HN 0.402 nan 8.270 nan 0.000 0.433 85 L N -0.087 120.807 121.223 -0.548 0.000 2.017 85 L HA -0.178 4.170 4.340 0.013 0.000 0.208 85 L C 2.094 178.662 176.870 -0.503 0.000 1.073 85 L CA 0.972 55.255 54.840 -0.928 0.000 0.745 85 L CB -0.166 41.689 42.059 -0.341 0.000 0.894 85 L HN 0.038 nan 8.230 nan 0.000 0.432 86 V N 0.368 120.030 119.914 -0.419 0.000 2.343 86 V HA -0.308 3.819 4.120 0.013 0.000 0.247 86 V C 2.833 178.708 176.094 -0.365 0.000 1.051 86 V CA 1.737 63.742 62.300 -0.491 0.000 1.036 86 V CB -1.061 30.259 31.823 -0.837 0.000 0.654 86 V HN 0.625 nan 8.190 nan 0.000 0.451 87 A N -1.034 121.628 122.820 -0.263 0.000 1.933 87 A HA -0.275 4.053 4.320 0.013 0.000 0.218 87 A C 2.153 179.641 177.584 -0.159 0.000 1.175 87 A CA 2.099 54.038 52.037 -0.163 0.000 0.628 87 A CB -0.761 18.194 19.000 -0.075 0.000 0.814 87 A HN 0.671 nan 8.150 nan 0.000 0.444 88 Y N -0.998 119.071 120.300 -0.385 0.000 2.145 88 Y HA -0.243 4.313 4.550 0.011 0.000 0.286 88 Y C 1.978 177.698 175.900 -0.299 0.000 1.145 88 Y CA 1.967 59.851 58.100 -0.361 0.000 1.148 88 Y CB -0.395 37.632 38.460 -0.721 0.000 0.981 88 Y HN 0.379 nan 8.280 nan 0.000 0.507 89 Y N -0.566 119.663 120.300 -0.118 0.000 2.616 89 Y HA -0.093 4.465 4.550 0.013 0.000 0.296 89 Y C 2.314 178.043 175.900 -0.285 0.000 1.154 89 Y CA 0.795 58.781 58.100 -0.190 0.000 1.325 89 Y CB -0.013 38.328 38.460 -0.199 0.000 1.007 89 Y HN 0.089 nan 8.280 nan 0.000 0.542 90 S N -0.793 114.787 115.700 -0.200 0.000 2.501 90 S HA -0.021 4.457 4.470 0.013 0.000 0.220 90 S C 1.753 176.231 174.600 -0.203 0.000 0.997 90 S CA 0.525 58.600 58.200 -0.208 0.000 0.919 90 S CB 0.109 63.194 63.200 -0.192 0.000 0.778 90 S HN 0.289 nan 8.310 nan 0.000 0.523 91 K N 0.504 120.735 120.400 -0.281 0.000 2.365 91 K HA 0.220 4.547 4.320 0.013 0.000 0.195 91 K C 0.024 176.246 176.600 -0.629 0.000 1.079 91 K CA 0.527 56.551 56.287 -0.439 0.000 0.979 91 K CB 0.298 32.485 32.500 -0.522 0.000 0.929 91 K HN 0.442 nan 8.250 nan 0.000 0.523 92 H N -0.959 117.846 119.070 -0.443 0.000 2.538 92 H HA 0.373 4.936 4.556 0.012 0.000 0.353 92 H C 0.385 175.609 175.328 -0.173 0.000 1.109 92 H CA -0.231 55.593 56.048 -0.373 0.000 1.192 92 H CB 2.319 31.705 29.762 -0.628 0.000 1.555 92 H HN -0.049 nan 8.280 nan 0.000 0.518 93 A N 2.661 125.472 122.820 -0.016 0.000 1.898 93 A HA -0.084 4.244 4.320 0.013 0.000 0.214 93 A C 0.703 178.340 177.584 0.089 0.000 1.183 93 A CA 1.238 53.268 52.037 -0.012 0.000 0.622 93 A CB -0.076 18.869 19.000 -0.092 0.000 0.824 93 A HN 0.904 nan 8.150 nan 0.000 0.444 94 D N -2.144 118.320 120.400 0.107 0.000 3.771 94 D HA -0.215 4.433 4.640 0.013 0.000 0.145 94 D C 1.217 177.562 176.300 0.076 0.000 0.892 94 D CA 2.303 56.387 54.000 0.140 0.000 1.080 94 D CB -1.487 39.491 40.800 0.297 0.000 0.498 94 D HN 0.519 nan 8.370 nan 0.000 0.499 95 G N 0.112 108.951 108.800 0.065 0.000 3.042 95 G HA2 0.368 4.336 3.960 0.013 0.000 0.212 95 G HA3 0.368 4.336 3.960 0.013 0.000 0.212 95 G C 0.721 175.577 174.900 -0.073 0.000 1.166 95 G CA -0.036 45.070 45.100 0.010 0.000 0.767 95 G HN 0.312 nan 8.290 nan 0.000 0.546 96 L N 0.542 121.655 121.223 -0.183 0.000 2.453 96 L HA 0.100 4.448 4.340 0.013 0.000 0.261 96 L C 2.387 179.241 176.870 -0.028 0.000 1.179 96 L CA -0.843 53.800 54.840 -0.329 0.000 0.813 96 L CB 0.927 42.703 42.059 -0.472 0.000 1.110 96 L HN 0.275 nan 8.230 nan 0.000 0.466 97 C N -1.217 118.164 119.300 0.134 0.000 2.419 97 C HA -0.019 4.448 4.460 0.013 0.000 0.283 97 C C 0.873 175.969 174.990 0.178 0.000 1.373 97 C CA 0.232 59.350 59.018 0.167 0.000 1.781 97 C CB -1.292 26.570 27.740 0.204 0.000 1.886 97 C HN 0.853 nan 8.230 nan 0.000 0.520 98 H N 0.227 119.307 119.070 0.017 0.000 3.005 98 H HA 0.313 4.877 4.556 0.012 0.000 0.311 98 H C -0.872 174.438 175.328 -0.030 0.000 1.366 98 H CA -0.458 55.594 56.048 0.006 0.000 1.210 98 H CB 1.266 31.046 29.762 0.029 0.000 1.894 98 H HN 0.477 nan 8.280 nan 0.000 0.520 99 R N 2.840 123.195 120.500 -0.242 0.000 2.641 99 R HA 0.332 4.680 4.340 0.013 0.000 0.269 99 R C -0.336 175.990 176.300 0.043 0.000 1.074 99 R CA -0.585 55.452 56.100 -0.105 0.000 1.133 99 R CB 0.593 30.780 30.300 -0.189 0.000 1.029 99 R HN 0.263 nan 8.270 nan 0.000 0.488 100 L N 2.794 123.943 121.223 -0.124 0.000 2.462 100 L HA 0.057 4.404 4.340 0.013 0.000 0.272 100 L C 1.282 178.115 176.870 -0.061 0.000 1.166 100 L CA 0.086 54.767 54.840 -0.266 0.000 0.880 100 L CB 0.907 42.430 42.059 -0.893 0.000 1.142 100 L HN 1.053 nan 8.230 nan 0.000 0.473 101 T N -2.393 112.244 114.554 0.138 0.000 3.138 101 T HA 0.088 4.445 4.350 0.013 0.000 0.245 101 T C 0.695 175.533 174.700 0.230 0.000 0.982 101 T CA 0.444 62.641 62.100 0.162 0.000 1.134 101 T CB 0.653 69.605 68.868 0.139 0.000 1.032 101 T HN 0.566 nan 8.240 nan 0.000 0.442 102 T N 1.374 116.105 114.554 0.295 0.000 2.912 102 T HA 0.615 4.973 4.350 0.013 0.000 0.299 102 T C -0.904 173.855 174.700 0.099 0.000 1.052 102 T CA -0.640 61.581 62.100 0.202 0.000 0.996 102 T CB 1.889 70.812 68.868 0.093 0.000 1.070 102 T HN 0.162 nan 8.240 nan 0.000 0.465 103 V N 3.688 123.587 119.914 -0.025 0.000 2.521 103 V HA 0.171 4.299 4.120 0.013 0.000 0.286 103 V C 1.479 177.490 176.094 -0.138 0.000 1.034 103 V CA -0.726 61.403 62.300 -0.284 0.000 1.045 103 V CB 0.329 32.123 31.823 -0.048 0.000 0.974 103 V HN 1.176 nan 8.190 nan 0.000 0.480 104 C N 9.175 128.341 119.300 -0.224 0.000 2.592 104 C HA 0.202 4.670 4.460 0.013 0.000 0.408 104 C C -1.576 173.461 174.990 0.080 0.000 1.436 104 C CA -0.993 57.956 59.018 -0.114 0.000 1.595 104 C CB -0.458 27.104 27.740 -0.297 0.000 2.487 104 C HN 0.770 nan 8.230 nan 0.000 0.610 105 P HA 0.294 nan 4.420 nan 0.000 0.274 105 P C -0.151 177.233 177.300 0.139 0.000 1.237 105 P CA -0.016 63.139 63.100 0.091 0.000 0.793 105 P CB 0.627 32.351 31.700 0.041 0.000 0.977 106 T N 0.000 114.631 114.554 0.129 0.000 3.816 106 T HA 0.000 4.358 4.350 0.013 0.000 0.228 106 T CA 0.000 62.177 62.100 0.128 0.000 1.349 106 T CB 0.000 68.908 68.868 0.066 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658