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 1qls_1_A DATA FIRST_RESID 5 DATA SEQUENCE PTETERCIES LIAIFQKHAG RDGNNTKISK TEFLIFMNTE LAAFTQNQKD DATA SEQUENCE PGVLDRMMKK LDLDSDGQLD FQEFLNLIGG LAIACHDSFI KSTQK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.305 177.300 0.009 0.000 1.155 5 P CA 0.000 63.105 63.100 0.009 0.000 0.800 5 P CB 0.000 31.707 31.700 0.012 0.000 0.726 6 T N -1.604 112.955 114.554 0.008 0.000 2.726 6 T HA 0.207 4.557 4.350 0.000 0.000 0.294 6 T C 1.023 175.728 174.700 0.008 0.000 1.013 6 T CA -0.201 61.903 62.100 0.007 0.000 0.996 6 T CB 1.129 70.000 68.868 0.005 0.000 1.016 6 T HN 0.380 nan 8.240 nan 0.000 0.529 7 E N 0.120 120.323 120.200 0.006 0.000 2.110 7 E HA -0.111 4.239 4.350 0.000 0.000 0.193 7 E C 2.401 179.006 176.600 0.008 0.000 0.988 7 E CA 1.715 58.119 56.400 0.007 0.000 0.804 7 E CB -0.838 28.862 29.700 0.001 0.000 0.745 7 E HN 0.914 nan 8.360 nan 0.000 0.458 8 T N -0.603 113.954 114.554 0.005 0.000 2.777 8 T HA -0.124 4.226 4.350 0.000 0.000 0.266 8 T C 1.681 176.390 174.700 0.016 0.000 1.040 8 T CA 1.485 63.589 62.100 0.006 0.000 1.141 8 T CB -0.002 68.865 68.868 -0.001 0.000 0.868 8 T HN 0.113 nan 8.240 nan 0.000 0.444 9 E N 0.191 120.400 120.200 0.015 0.000 2.077 9 E HA -0.081 4.269 4.350 0.000 0.000 0.193 9 E C 2.590 179.207 176.600 0.028 0.000 0.989 9 E CA 0.810 57.222 56.400 0.020 0.000 0.800 9 E CB -0.138 29.571 29.700 0.015 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 0.145 120.660 120.500 0.026 0.000 2.081 10 R HA -0.120 4.220 4.340 0.000 0.000 0.235 10 R C 2.237 178.564 176.300 0.045 0.000 1.131 10 R CA 1.269 57.388 56.100 0.032 0.000 0.960 10 R CB -0.304 30.012 30.300 0.026 0.000 0.856 10 R HN 0.268 nan 8.270 nan 0.000 0.436 11 C N 0.105 119.430 119.300 0.042 0.000 2.440 11 C HA 0.001 4.461 4.460 0.000 0.000 0.278 11 C C 2.524 177.559 174.990 0.076 0.000 1.295 11 C CA 0.309 59.360 59.018 0.054 0.000 1.738 11 C CB -0.685 27.076 27.740 0.036 0.000 1.987 11 C HN 0.489 nan 8.230 nan 0.000 0.492 12 I N 0.660 121.271 120.570 0.067 0.000 2.226 12 I HA -0.211 3.960 4.170 0.000 0.000 0.245 12 I C 2.642 178.825 176.117 0.110 0.000 1.100 12 I CA 1.679 63.034 61.300 0.092 0.000 1.374 12 I CB -0.472 37.568 38.000 0.068 0.000 1.057 12 I HN 0.442 nan 8.210 nan 0.000 0.413 13 E N 0.524 120.770 120.200 0.077 0.000 2.072 13 E HA -0.186 4.164 4.350 0.000 0.000 0.191 13 E C 2.260 178.915 176.600 0.092 0.000 0.985 13 E CA 1.356 57.797 56.400 0.068 0.000 0.801 13 E CB 0.127 29.854 29.700 0.044 0.000 0.750 13 E HN 0.302 nan 8.360 nan 0.000 0.452 14 S N 0.645 116.407 115.700 0.104 0.000 2.368 14 S HA -0.132 4.338 4.470 0.000 0.000 0.225 14 S C 1.897 176.617 174.600 0.201 0.000 1.030 14 S CA 0.868 59.146 58.200 0.130 0.000 0.999 14 S CB -0.231 63.043 63.200 0.122 0.000 0.844 14 S HN 0.285 nan 8.310 nan 0.000 0.459 15 L N 0.854 122.217 121.223 0.234 0.000 2.013 15 L HA -0.179 4.161 4.340 0.000 0.000 0.212 15 L C 2.233 179.384 176.870 0.468 0.000 1.073 15 L CA 1.422 56.490 54.840 0.380 0.000 0.753 15 L CB -0.647 41.620 42.059 0.347 0.000 0.890 15 L HN 0.332 nan 8.230 nan 0.000 0.432 16 I N -0.275 120.473 120.570 0.297 0.000 2.179 16 I HA -0.289 3.881 4.170 0.000 0.000 0.242 16 I C 2.797 178.963 176.117 0.083 0.000 1.088 16 I CA 1.256 62.591 61.300 0.059 0.000 1.357 16 I CB -0.420 37.535 38.000 -0.075 0.000 1.051 16 I HN 0.210 nan 8.210 nan 0.000 0.409 17 A N 0.839 123.720 122.820 0.101 0.000 1.902 17 A HA -0.161 4.159 4.320 0.000 0.000 0.217 17 A C 2.276 179.932 177.584 0.120 0.000 1.181 17 A CA 1.467 53.551 52.037 0.080 0.000 0.623 17 A CB -0.790 18.254 19.000 0.073 0.000 0.818 17 A HN 0.374 nan 8.150 nan 0.000 0.443 18 I N -1.894 118.803 120.570 0.212 0.000 2.226 18 I HA -0.223 3.947 4.170 0.000 0.000 0.245 18 I C 2.320 178.554 176.117 0.195 0.000 1.100 18 I CA 1.541 63.020 61.300 0.297 0.000 1.374 18 I CB -0.332 37.918 38.000 0.416 0.000 1.057 18 I HN 0.454 nan 8.210 nan 0.000 0.413 19 F N 1.342 121.219 119.950 -0.121 0.000 2.095 19 F HA -0.290 4.237 4.527 0.000 0.000 0.298 19 F C 2.664 178.327 175.800 -0.228 0.000 1.104 19 F CA 1.790 59.507 58.000 -0.472 0.000 1.232 19 F CB -0.330 38.440 39.000 -0.382 0.000 0.987 19 F HN 0.030 nan 8.300 nan 0.000 0.475 20 Q N 0.617 120.378 119.800 -0.065 0.000 2.124 20 Q HA -0.245 4.096 4.340 0.000 0.000 0.202 20 Q C 2.367 178.255 176.000 -0.187 0.000 0.977 20 Q CA 1.747 57.469 55.803 -0.135 0.000 0.850 20 Q CB -0.352 28.369 28.738 -0.028 0.000 0.901 20 Q HN 0.506 nan 8.270 nan 0.000 0.429 21 K N -0.533 119.782 120.400 -0.142 0.000 2.057 21 K HA -0.188 4.132 4.320 0.000 0.000 0.207 21 K C 1.640 178.031 176.600 -0.348 0.000 1.049 21 K CA 1.525 57.683 56.287 -0.215 0.000 0.931 21 K CB -0.032 32.336 32.500 -0.221 0.000 0.714 21 K HN 0.261 nan 8.250 nan 0.000 0.440 22 H N -0.998 117.954 119.070 -0.197 0.000 2.448 22 H HA 0.128 4.684 4.556 0.000 0.000 0.292 22 H C 1.663 176.804 175.328 -0.311 0.000 1.035 22 H CA 1.075 57.008 56.048 -0.192 0.000 1.349 22 H CB 0.240 29.910 29.762 -0.153 0.000 1.425 22 H HN 0.333 nan 8.280 nan 0.000 0.539 23 A N 0.404 122.944 122.820 -0.466 0.000 2.067 23 A HA 0.090 4.410 4.320 0.000 0.000 0.217 23 A C 2.237 179.659 177.584 -0.270 0.000 1.156 23 A CA 1.004 52.738 52.037 -0.504 0.000 0.683 23 A CB -0.484 17.972 19.000 -0.906 0.000 0.808 23 A HN 0.430 nan 8.150 nan 0.000 0.455 24 G N -0.902 107.768 108.800 -0.217 0.000 3.379 24 G HA2 0.175 4.135 3.960 0.000 0.000 0.253 24 G HA3 0.175 4.135 3.960 0.000 0.000 0.253 24 G C 1.085 175.923 174.900 -0.105 0.000 1.262 24 G CA -0.305 44.712 45.100 -0.137 0.000 0.959 24 G HN 0.263 nan 8.290 nan 0.000 0.524 25 R N 0.876 121.319 120.500 -0.096 0.000 2.100 25 R HA 0.078 4.418 4.340 0.000 0.000 0.220 25 R C 0.952 177.226 176.300 -0.043 0.000 1.091 25 R CA 0.800 56.861 56.100 -0.064 0.000 0.986 25 R CB -0.275 29.999 30.300 -0.043 0.000 0.888 25 R HN 0.568 nan 8.270 nan 0.000 0.444 26 D N -1.415 118.961 120.400 -0.041 0.000 2.511 26 D HA 0.133 4.773 4.640 0.000 0.000 0.283 26 D C 1.214 177.497 176.300 -0.030 0.000 1.198 26 D CA -0.277 53.707 54.000 -0.026 0.000 1.097 26 D CB -0.537 40.254 40.800 -0.015 0.000 1.160 26 D HN -0.033 nan 8.370 nan 0.000 0.589 27 G N -1.493 107.294 108.800 -0.021 0.000 3.026 27 G HA2 -0.036 3.925 3.960 0.000 0.000 0.208 27 G HA3 -0.036 3.925 3.960 0.000 0.000 0.208 27 G C 0.315 175.203 174.900 -0.019 0.000 1.169 27 G CA -0.094 44.994 45.100 -0.019 0.000 0.788 27 G HN 0.454 nan 8.290 nan 0.000 0.533 28 N N 1.130 119.816 118.700 -0.023 0.000 2.706 28 N HA 0.056 4.796 4.740 0.000 0.000 0.240 28 N C 0.616 176.106 175.510 -0.034 0.000 1.039 28 N CA -0.661 52.379 53.050 -0.018 0.000 0.888 28 N CB 0.009 38.493 38.487 -0.005 0.000 1.128 28 N HN 0.394 nan 8.380 nan 0.000 0.512 29 N N 0.613 119.291 118.700 -0.037 0.000 2.413 29 N HA -0.066 4.674 4.740 0.000 0.000 0.207 29 N C 0.203 175.707 175.510 -0.011 0.000 1.206 29 N CA 0.105 53.115 53.050 -0.066 0.000 0.832 29 N CB 0.098 38.545 38.487 -0.066 0.000 1.037 29 N HN 0.356 nan 8.380 nan 0.000 0.467 30 T N -3.567 111.018 114.554 0.051 0.000 3.044 30 T HA 0.242 4.592 4.350 0.000 0.000 0.260 30 T C 0.229 175.087 174.700 0.264 0.000 1.019 30 T CA -0.304 61.904 62.100 0.179 0.000 0.921 30 T CB 0.245 69.175 68.868 0.103 0.000 1.053 30 T HN 0.033 nan 8.240 nan 0.000 0.533 31 K N 0.760 121.227 120.400 0.111 0.000 2.468 31 K HA 0.578 4.898 4.320 0.000 0.000 0.252 31 K C -1.392 175.199 176.600 -0.016 0.000 0.932 31 K CA -0.780 55.583 56.287 0.128 0.000 0.794 31 K CB 2.553 35.098 32.500 0.074 0.000 1.241 31 K HN 0.166 nan 8.250 nan 0.000 0.428 32 I N 3.182 123.753 120.570 0.003 0.000 2.312 32 I HA 0.049 4.219 4.170 0.000 0.000 0.291 32 I C 0.760 176.892 176.117 0.025 0.000 1.031 32 I CA 0.022 61.279 61.300 -0.072 0.000 1.293 32 I CB 1.295 39.255 38.000 -0.066 0.000 1.403 32 I HN 0.696 nan 8.210 nan 0.000 0.484 33 S N 5.402 121.119 115.700 0.028 0.000 2.640 33 S HA 0.165 4.635 4.470 0.000 0.000 0.262 33 S C 1.159 175.829 174.600 0.116 0.000 1.232 33 S CA -0.516 57.716 58.200 0.053 0.000 0.988 33 S CB 1.132 64.357 63.200 0.042 0.000 1.034 33 S HN 0.676 nan 8.310 nan 0.000 0.569 34 K N 0.234 120.700 120.400 0.110 0.000 2.063 34 K HA -0.100 4.220 4.320 0.000 0.000 0.208 34 K C 2.029 178.759 176.600 0.216 0.000 1.048 34 K CA 2.230 58.623 56.287 0.177 0.000 0.928 34 K CB -1.168 31.402 32.500 0.117 0.000 0.713 34 K HN 0.697 nan 8.250 nan 0.000 0.442 35 T N 0.705 115.341 114.554 0.137 0.000 2.746 35 T HA -0.107 4.243 4.350 0.000 0.000 0.267 35 T C 1.426 176.206 174.700 0.133 0.000 1.039 35 T CA 1.725 63.895 62.100 0.116 0.000 1.142 35 T CB -0.212 68.700 68.868 0.073 0.000 0.866 35 T HN 0.400 nan 8.240 nan 0.000 0.444 36 E N 0.005 120.288 120.200 0.139 0.000 2.152 36 E HA -0.033 4.318 4.350 0.000 0.000 0.192 36 E C 1.752 178.495 176.600 0.239 0.000 0.983 36 E CA 0.586 57.078 56.400 0.152 0.000 0.818 36 E CB -0.172 29.580 29.700 0.086 0.000 0.758 36 E HN 0.464 nan 8.360 nan 0.000 0.467 37 F N 1.052 121.068 119.950 0.110 0.000 2.146 37 F HA -0.093 4.434 4.527 0.000 0.000 0.298 37 F C 1.812 177.733 175.800 0.202 0.000 1.096 37 F CA 0.904 59.007 58.000 0.171 0.000 1.275 37 F CB -0.215 38.864 39.000 0.131 0.000 1.008 37 F HN -0.073 nan 8.300 nan 0.000 0.480 38 L N 0.166 121.423 121.223 0.056 0.000 2.013 38 L HA -0.274 4.066 4.340 0.000 0.000 0.212 38 L C 2.420 179.266 176.870 -0.040 0.000 1.073 38 L CA 1.772 56.590 54.840 -0.037 0.000 0.753 38 L CB -0.514 41.584 42.059 0.065 0.000 0.890 38 L HN 0.187 nan 8.230 nan 0.000 0.432 39 I N -1.784 118.817 120.570 0.052 0.000 2.252 39 I HA -0.305 3.865 4.170 0.000 0.000 0.245 39 I C 2.365 178.530 176.117 0.080 0.000 1.102 39 I CA 1.086 62.433 61.300 0.078 0.000 1.385 39 I CB -0.401 37.684 38.000 0.141 0.000 1.064 39 I HN 0.214 nan 8.210 nan 0.000 0.414 40 F N 1.834 121.743 119.950 -0.069 0.000 2.075 40 F HA -0.254 4.273 4.527 0.000 0.000 0.297 40 F C 2.503 178.166 175.800 -0.228 0.000 1.113 40 F CA 1.724 59.563 58.000 -0.267 0.000 1.218 40 F CB -0.237 38.578 39.000 -0.308 0.000 0.984 40 F HN -0.092 nan 8.300 nan 0.000 0.472 41 M N 0.516 119.867 119.600 -0.415 0.000 2.159 41 M HA -0.201 4.279 4.480 0.000 0.000 0.263 41 M C 1.503 177.627 176.300 -0.293 0.000 1.063 41 M CA 1.344 56.361 55.300 -0.470 0.000 1.110 41 M CB -1.510 30.803 32.600 -0.479 0.000 1.374 41 M HN 0.264 nan 8.290 nan 0.000 0.411 42 N N -0.125 118.459 118.700 -0.193 0.000 2.398 42 N HA 0.012 4.753 4.740 0.000 0.000 0.188 42 N C 1.179 176.626 175.510 -0.104 0.000 1.122 42 N CA 1.144 54.127 53.050 -0.112 0.000 0.866 42 N CB 0.539 38.990 38.487 -0.060 0.000 0.970 42 N HN 0.527 nan 8.380 nan 0.000 0.462 43 T N -3.667 110.794 114.554 -0.155 0.000 3.105 43 T HA 0.214 4.564 4.350 0.000 0.000 0.257 43 T C 1.408 176.017 174.700 -0.152 0.000 0.949 43 T CA -0.159 61.886 62.100 -0.092 0.000 0.959 43 T CB 0.433 69.309 68.868 0.014 0.000 1.205 43 T HN -0.186 nan 8.240 nan 0.000 0.496 44 E N 1.223 121.212 120.200 -0.353 0.000 2.166 44 E HA 0.313 4.663 4.350 0.000 0.000 0.192 44 E C 1.261 177.642 176.600 -0.366 0.000 0.967 44 E CA 0.538 56.724 56.400 -0.358 0.000 0.840 44 E CB 0.337 29.685 29.700 -0.586 0.000 0.795 44 E HN 0.484 nan 8.360 nan 0.000 0.470 45 L N 0.663 121.591 121.223 -0.492 0.000 3.062 45 L HA 0.326 4.666 4.340 0.000 0.000 0.255 45 L C 1.654 178.453 176.870 -0.119 0.000 1.274 45 L CA -0.232 54.426 54.840 -0.304 0.000 1.047 45 L CB 0.252 42.060 42.059 -0.419 0.000 1.402 45 L HN -0.039 nan 8.230 nan 0.000 0.550 46 A N 0.890 123.642 122.820 -0.112 0.000 1.903 46 A HA -0.292 4.028 4.320 0.000 0.000 0.219 46 A C 2.534 180.116 177.584 -0.002 0.000 1.191 46 A CA 2.233 54.239 52.037 -0.052 0.000 0.638 46 A CB -0.327 18.643 19.000 -0.050 0.000 0.823 46 A HN 0.485 nan 8.150 nan 0.000 0.451 47 A N -1.407 121.420 122.820 0.012 0.000 1.940 47 A HA -0.059 4.261 4.320 0.000 0.000 0.219 47 A C 2.054 179.682 177.584 0.073 0.000 1.176 47 A CA 1.800 53.856 52.037 0.031 0.000 0.631 47 A CB -0.647 18.369 19.000 0.027 0.000 0.814 47 A HN 0.966 nan 8.150 nan 0.000 0.446 48 F N 0.801 120.712 119.950 -0.065 0.000 2.335 48 F HA 0.012 4.539 4.527 0.000 0.000 0.296 48 F C 2.160 177.928 175.800 -0.054 0.000 1.091 48 F CA 1.905 59.874 58.000 -0.051 0.000 1.399 48 F CB -0.565 38.403 39.000 -0.053 0.000 1.067 48 F HN 0.137 nan 8.300 nan 0.000 0.520 49 T N 0.450 115.108 114.554 0.174 0.000 2.770 49 T HA -0.159 4.191 4.350 0.000 0.000 0.263 49 T C 1.829 176.484 174.700 -0.075 0.000 1.039 49 T CA 1.604 63.728 62.100 0.040 0.000 1.142 49 T CB -0.331 68.570 68.868 0.054 0.000 0.868 49 T HN 0.347 nan 8.240 nan 0.000 0.435 50 Q N 1.064 120.834 119.800 -0.050 0.000 2.135 50 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 50 Q C 2.302 178.254 176.000 -0.080 0.000 0.981 50 Q CA 1.699 57.470 55.803 -0.054 0.000 0.856 50 Q CB -0.365 28.352 28.738 -0.036 0.000 0.902 50 Q HN 0.647 nan 8.270 nan 0.000 0.425 51 N N 0.766 119.400 118.700 -0.110 0.000 2.000 51 N HA -0.240 4.500 4.740 0.000 0.000 0.198 51 N C 0.057 175.485 175.510 -0.137 0.000 1.057 51 N CA 1.139 54.114 53.050 -0.125 0.000 0.858 51 N CB -0.215 38.180 38.487 -0.154 0.000 1.057 51 N HN 0.096 nan 8.380 nan 0.000 0.423 52 Q N -0.159 119.519 119.800 -0.204 0.000 2.304 52 Q HA 0.013 4.353 4.340 0.000 0.000 0.301 52 Q C 0.226 176.168 176.000 -0.096 0.000 1.063 52 Q CA 0.533 56.238 55.803 -0.164 0.000 0.947 52 Q CB 0.822 29.422 28.738 -0.229 0.000 1.201 52 Q HN 0.298 nan 8.270 nan 0.000 0.389 53 K N 1.730 122.090 120.400 -0.066 0.000 2.402 53 K HA 0.019 4.339 4.320 0.000 0.000 0.204 53 K C -0.739 175.845 176.600 -0.027 0.000 1.056 53 K CA 0.125 56.387 56.287 -0.042 0.000 1.069 53 K CB 0.673 33.152 32.500 -0.035 0.000 0.888 53 K HN 0.646 nan 8.250 nan 0.000 0.546 54 D N 1.780 122.164 120.400 -0.027 0.000 2.313 54 D HA 0.107 4.747 4.640 0.000 0.000 0.239 54 D C -1.535 174.765 176.300 0.001 0.000 1.142 54 D CA -2.011 51.983 54.000 -0.010 0.000 0.847 54 D CB 1.596 42.391 40.800 -0.009 0.000 1.082 54 D HN -0.060 nan 8.370 nan 0.000 0.480 55 P HA 0.055 nan 4.420 nan 0.000 0.233 55 P C 1.189 178.514 177.300 0.042 0.000 1.167 55 P CA 0.316 63.430 63.100 0.023 0.000 0.770 55 P CB 0.285 31.998 31.700 0.021 0.000 0.837 56 G N 0.310 109.133 108.800 0.037 0.000 2.650 56 G HA2 -0.121 3.840 3.960 0.000 0.000 0.214 56 G HA3 -0.121 3.840 3.960 0.000 0.000 0.214 56 G C 1.524 176.463 174.900 0.065 0.000 1.136 56 G CA 0.142 45.271 45.100 0.048 0.000 0.789 56 G HN 0.227 nan 8.290 nan 0.000 0.536 57 V N 1.018 120.969 119.914 0.061 0.000 2.255 57 V HA -0.159 3.961 4.120 0.000 0.000 0.247 57 V C 2.832 179.014 176.094 0.146 0.000 1.051 57 V CA 1.882 64.231 62.300 0.082 0.000 1.018 57 V CB -0.292 31.562 31.823 0.051 0.000 0.641 57 V HN 0.415 nan 8.190 nan 0.000 0.445 58 L N -0.115 121.211 121.223 0.171 0.000 2.079 58 L HA -0.221 4.119 4.340 0.000 0.000 0.210 58 L C 2.238 179.291 176.870 0.305 0.000 1.081 58 L CA 2.309 57.323 54.840 0.290 0.000 0.752 58 L CB -0.954 41.241 42.059 0.226 0.000 0.896 58 L HN 0.417 nan 8.230 nan 0.000 0.433 59 D N -0.384 120.127 120.400 0.184 0.000 2.178 59 D HA -0.128 4.512 4.640 0.000 0.000 0.202 59 D C 2.337 178.697 176.300 0.100 0.000 0.974 59 D CA 0.829 54.910 54.000 0.134 0.000 0.841 59 D CB 0.016 40.870 40.800 0.090 0.000 0.953 59 D HN 0.190 nan 8.370 nan 0.000 0.478 60 R N -0.259 120.303 120.500 0.103 0.000 2.119 60 R HA 0.104 4.444 4.340 0.000 0.000 0.222 60 R C 2.161 178.512 176.300 0.085 0.000 1.088 60 R CA 0.627 56.772 56.100 0.076 0.000 0.984 60 R CB -0.051 30.289 30.300 0.068 0.000 0.884 60 R HN 0.263 nan 8.270 nan 0.000 0.447 61 M N -0.183 119.505 119.600 0.146 0.000 2.132 61 M HA -0.145 4.335 4.480 0.000 0.000 0.263 61 M C 2.374 178.683 176.300 0.015 0.000 1.065 61 M CA 1.483 56.874 55.300 0.152 0.000 1.122 61 M CB -0.223 32.567 32.600 0.318 0.000 1.365 61 M HN 0.116 nan 8.290 nan 0.000 0.411 62 M N 0.744 120.315 119.600 -0.049 0.000 2.080 62 M HA -0.197 4.283 4.480 0.000 0.000 0.260 62 M C 1.996 178.201 176.300 -0.158 0.000 1.068 62 M CA 1.842 56.957 55.300 -0.307 0.000 1.109 62 M CB -0.174 32.264 32.600 -0.269 0.000 1.342 62 M HN -0.120 nan 8.290 nan 0.000 0.405 63 K N 0.261 120.625 120.400 -0.060 0.000 2.057 63 K HA -0.181 4.140 4.320 0.000 0.000 0.207 63 K C 2.122 178.701 176.600 -0.035 0.000 1.049 63 K CA 1.644 57.909 56.287 -0.037 0.000 0.931 63 K CB -0.564 31.932 32.500 -0.007 0.000 0.714 63 K HN 0.408 nan 8.250 nan 0.000 0.440 64 K N 0.797 121.183 120.400 -0.023 0.000 2.097 64 K HA -0.022 4.298 4.320 0.000 0.000 0.205 64 K C 1.998 178.576 176.600 -0.036 0.000 1.050 64 K CA 0.848 57.125 56.287 -0.016 0.000 0.938 64 K CB -0.005 32.500 32.500 0.008 0.000 0.718 64 K HN 0.014 nan 8.250 nan 0.000 0.442 65 L N 0.227 121.408 121.223 -0.069 0.000 2.341 65 L HA 0.009 4.349 4.340 0.000 0.000 0.214 65 L C 0.681 177.505 176.870 -0.078 0.000 1.115 65 L CA 0.108 54.900 54.840 -0.081 0.000 0.820 65 L CB -0.071 41.912 42.059 -0.127 0.000 0.944 65 L HN 0.139 nan 8.230 nan 0.000 0.452 66 D N 0.861 121.210 120.400 -0.084 0.000 2.600 66 D HA 0.031 4.671 4.640 0.000 0.000 0.226 66 D C 1.327 177.604 176.300 -0.038 0.000 1.119 66 D CA 0.179 54.141 54.000 -0.063 0.000 1.051 66 D CB 0.112 40.871 40.800 -0.069 0.000 1.106 66 D HN 0.148 nan 8.370 nan 0.000 0.491 67 L N 1.038 122.241 121.223 -0.032 0.000 2.131 67 L HA -0.126 4.214 4.340 0.000 0.000 0.210 67 L C 1.585 178.445 176.870 -0.016 0.000 1.092 67 L CA 1.100 55.925 54.840 -0.023 0.000 0.759 67 L CB -0.309 41.736 42.059 -0.024 0.000 0.903 67 L HN 0.269 nan 8.230 nan 0.000 0.435 68 D N -1.254 119.139 120.400 -0.013 0.000 2.340 68 D HA -0.045 4.595 4.640 0.000 0.000 0.217 68 D C 0.997 177.293 176.300 -0.007 0.000 1.081 68 D CA 0.644 54.639 54.000 -0.007 0.000 0.842 68 D CB -0.158 40.640 40.800 -0.003 0.000 0.934 68 D HN 0.255 nan 8.370 nan 0.000 0.511 69 S N 0.637 116.331 115.700 -0.011 0.000 3.549 69 S HA -0.286 4.184 4.470 0.000 0.000 0.366 69 S C 0.527 175.124 174.600 -0.006 0.000 1.012 69 S CA 0.964 59.157 58.200 -0.010 0.000 1.141 69 S CB -2.400 60.795 63.200 -0.009 0.000 0.910 69 S HN 0.540 nan 8.310 nan 0.000 0.471 70 D N 0.089 120.487 120.400 -0.004 0.000 2.339 70 D HA 0.325 4.965 4.640 0.000 0.000 0.217 70 D C 1.612 177.913 176.300 0.001 0.000 1.050 70 D CA 0.729 54.730 54.000 0.001 0.000 0.856 70 D CB -0.626 40.178 40.800 0.007 0.000 0.922 70 D HN 1.584 nan 8.370 nan 0.000 0.518 71 G N -0.347 108.449 108.800 -0.007 0.000 2.159 71 G HA2 -0.265 3.696 3.960 0.000 0.000 0.256 71 G HA3 -0.265 3.696 3.960 0.000 0.000 0.256 71 G C 0.051 174.944 174.900 -0.011 0.000 0.977 71 G CA 0.272 45.366 45.100 -0.009 0.000 0.652 71 G HN 0.495 nan 8.290 nan 0.000 0.531 72 Q N -1.165 118.631 119.800 -0.008 0.000 2.544 72 Q HA 0.728 5.068 4.340 0.000 0.000 0.291 72 Q C -0.572 175.433 176.000 0.009 0.000 1.068 72 Q CA -0.975 54.830 55.803 0.005 0.000 0.785 72 Q CB 2.014 30.768 28.738 0.027 0.000 1.481 72 Q HN 0.235 nan 8.270 nan 0.000 0.430 73 L N 1.945 123.194 121.223 0.043 0.000 2.307 73 L HA 0.364 4.704 4.340 0.000 0.000 0.284 73 L C -0.276 176.720 176.870 0.211 0.000 1.023 73 L CA -0.811 54.080 54.840 0.085 0.000 0.810 73 L CB 1.125 43.250 42.059 0.110 0.000 1.231 73 L HN 0.705 nan 8.230 nan 0.000 0.423 74 D N 1.073 121.570 120.400 0.161 0.000 2.506 74 D HA 0.046 4.686 4.640 0.000 0.000 0.272 74 D C 0.885 177.235 176.300 0.083 0.000 1.214 74 D CA -0.536 53.582 54.000 0.198 0.000 1.067 74 D CB 0.554 41.413 40.800 0.099 0.000 1.117 74 D HN 0.330 nan 8.370 nan 0.000 0.578 75 F N -0.171 119.487 119.950 -0.486 0.000 2.120 75 F HA -0.193 4.334 4.527 0.000 0.000 0.300 75 F C 2.460 178.104 175.800 -0.260 0.000 1.095 75 F CA 2.309 59.795 58.000 -0.858 0.000 1.249 75 F CB -0.381 38.044 39.000 -0.957 0.000 0.995 75 F HN 0.540 nan 8.300 nan 0.000 0.480 76 Q N 0.149 119.833 119.800 -0.194 0.000 2.079 76 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 76 Q C 2.052 177.952 176.000 -0.166 0.000 0.974 76 Q CA 2.118 57.791 55.803 -0.215 0.000 0.840 76 Q CB -0.313 28.372 28.738 -0.090 0.000 0.898 76 Q HN 0.567 nan 8.270 nan 0.000 0.430 77 E N -0.353 119.803 120.200 -0.073 0.000 2.110 77 E HA -0.174 4.176 4.350 0.000 0.000 0.193 77 E C 1.633 178.220 176.600 -0.021 0.000 0.988 77 E CA 1.169 57.545 56.400 -0.041 0.000 0.804 77 E CB -0.232 29.465 29.700 -0.004 0.000 0.745 77 E HN 0.469 nan 8.360 nan 0.000 0.458 78 F N 1.222 121.085 119.950 -0.145 0.000 2.186 78 F HA -0.135 4.392 4.527 0.000 0.000 0.299 78 F C 1.750 177.419 175.800 -0.220 0.000 1.090 78 F CA 1.099 59.027 58.000 -0.120 0.000 1.307 78 F CB -0.028 38.985 39.000 0.020 0.000 1.019 78 F HN -0.089 nan 8.300 nan 0.000 0.489 79 L N 0.422 121.418 121.223 -0.378 0.000 2.131 79 L HA -0.241 4.099 4.340 0.000 0.000 0.210 79 L C 2.108 178.781 176.870 -0.329 0.000 1.092 79 L CA 1.075 55.634 54.840 -0.468 0.000 0.759 79 L CB -0.890 40.873 42.059 -0.494 0.000 0.903 79 L HN 0.177 nan 8.230 nan 0.000 0.435 80 N N 0.144 118.703 118.700 -0.234 0.000 2.223 80 N HA -0.171 4.570 4.740 0.000 0.000 0.185 80 N C 1.760 177.171 175.510 -0.164 0.000 1.016 80 N CA 1.038 53.991 53.050 -0.162 0.000 0.863 80 N CB -0.233 38.187 38.487 -0.113 0.000 0.983 80 N HN 0.223 nan 8.380 nan 0.000 0.429 81 L N 0.917 122.016 121.223 -0.206 0.000 2.005 81 L HA -0.029 4.311 4.340 0.000 0.000 0.207 81 L C 1.829 178.557 176.870 -0.237 0.000 1.072 81 L CA 1.336 56.066 54.840 -0.182 0.000 0.744 81 L CB -0.470 41.510 42.059 -0.132 0.000 0.895 81 L HN -0.040 nan 8.230 nan 0.000 0.433 82 I N 0.351 120.699 120.570 -0.369 0.000 2.163 82 I HA -0.202 3.968 4.170 0.000 0.000 0.243 82 I C 2.614 178.618 176.117 -0.190 0.000 1.085 82 I CA 1.537 62.657 61.300 -0.300 0.000 1.347 82 I CB -2.389 35.383 38.000 -0.379 0.000 1.044 82 I HN 0.438 nan 8.210 nan 0.000 0.408 83 G N 0.732 109.424 108.800 -0.180 0.000 2.421 83 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 83 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 83 G C 1.775 176.622 174.900 -0.089 0.000 1.171 83 G CA 0.854 45.879 45.100 -0.124 0.000 0.775 83 G HN 0.477 nan 8.290 nan 0.000 0.543 84 G N 0.910 109.656 108.800 -0.089 0.000 2.440 84 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 84 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 84 G C 1.804 176.677 174.900 -0.045 0.000 1.154 84 G CA 0.822 45.889 45.100 -0.055 0.000 0.767 84 G HN 0.418 nan 8.290 nan 0.000 0.552 85 L N 0.450 121.625 121.223 -0.080 0.000 2.056 85 L HA -0.018 4.322 4.340 0.000 0.000 0.207 85 L C 3.396 180.246 176.870 -0.033 0.000 1.078 85 L CA 1.017 55.812 54.840 -0.074 0.000 0.749 85 L CB -0.471 41.500 42.059 -0.146 0.000 0.901 85 L HN 0.321 nan 8.230 nan 0.000 0.433 86 A N 0.241 123.034 122.820 -0.044 0.000 1.930 86 A HA -0.130 4.191 4.320 0.000 0.000 0.217 86 A C 2.204 179.803 177.584 0.026 0.000 1.175 86 A CA 1.222 53.248 52.037 -0.018 0.000 0.627 86 A CB -0.520 18.451 19.000 -0.049 0.000 0.815 86 A HN 0.318 nan 8.150 nan 0.000 0.443 87 I N -0.248 120.332 120.570 0.017 0.000 2.179 87 I HA -0.268 3.902 4.170 0.000 0.000 0.242 87 I C 2.983 179.156 176.117 0.094 0.000 1.088 87 I CA 1.067 62.402 61.300 0.060 0.000 1.357 87 I CB -0.311 37.706 38.000 0.028 0.000 1.051 87 I HN 0.347 nan 8.210 nan 0.000 0.409 88 A N -0.437 122.420 122.820 0.062 0.000 1.908 88 A HA -0.296 4.024 4.320 0.000 0.000 0.218 88 A C 2.505 180.138 177.584 0.083 0.000 1.181 88 A CA 1.974 54.052 52.037 0.069 0.000 0.627 88 A CB -1.387 17.651 19.000 0.064 0.000 0.818 88 A HN 0.614 nan 8.150 nan 0.000 0.445 89 C N -1.190 118.162 119.300 0.085 0.000 2.440 89 C HA -0.111 4.349 4.460 0.000 0.000 0.278 89 C C 2.614 177.690 174.990 0.143 0.000 1.295 89 C CA 1.305 60.380 59.018 0.097 0.000 1.738 89 C CB -1.405 26.377 27.740 0.071 0.000 1.987 89 C HN 0.752 nan 8.230 nan 0.000 0.492 90 H N -0.364 118.743 119.070 0.062 0.000 2.395 90 H HA -0.092 4.464 4.556 0.000 0.000 0.299 90 H C 1.633 177.053 175.328 0.154 0.000 1.070 90 H CA 1.915 58.024 56.048 0.102 0.000 1.356 90 H CB -0.233 29.558 29.762 0.047 0.000 1.401 90 H HN 0.409 nan 8.280 nan 0.000 0.524 91 D N 0.030 120.462 120.400 0.053 0.000 2.117 91 D HA -0.111 4.529 4.640 0.000 0.000 0.197 91 D C 2.376 178.663 176.300 -0.023 0.000 0.987 91 D CA 1.270 55.266 54.000 -0.007 0.000 0.829 91 D CB -0.151 40.674 40.800 0.041 0.000 0.961 91 D HN 0.225 nan 8.370 nan 0.000 0.460 92 S N -0.343 115.373 115.700 0.025 0.000 2.383 92 S HA -0.117 4.353 4.470 0.000 0.000 0.227 92 S C 1.682 176.296 174.600 0.024 0.000 1.026 92 S CA 0.392 58.606 58.200 0.023 0.000 0.981 92 S CB -0.308 62.925 63.200 0.054 0.000 0.818 92 S HN 0.367 nan 8.310 nan 0.000 0.472 93 F N 2.247 122.141 119.950 -0.093 0.000 2.186 93 F HA -0.047 4.480 4.527 0.000 0.000 0.299 93 F C 1.700 177.419 175.800 -0.135 0.000 1.090 93 F CA 0.975 58.918 58.000 -0.095 0.000 1.307 93 F CB -0.189 38.767 39.000 -0.073 0.000 1.019 93 F HN 0.064 nan 8.300 nan 0.000 0.489 94 I N 0.728 121.138 120.570 -0.268 0.000 2.202 94 I HA -0.220 3.950 4.170 0.000 0.000 0.242 94 I C 2.283 178.239 176.117 -0.269 0.000 1.091 94 I CA 1.272 62.370 61.300 -0.338 0.000 1.368 94 I CB -1.368 36.501 38.000 -0.218 0.000 1.058 94 I HN 0.097 nan 8.210 nan 0.000 0.410 95 K N 1.130 121.426 120.400 -0.173 0.000 2.113 95 K HA -0.165 4.155 4.320 0.000 0.000 0.208 95 K C 2.347 178.865 176.600 -0.135 0.000 1.047 95 K CA 1.790 58.006 56.287 -0.118 0.000 0.928 95 K CB -0.487 31.971 32.500 -0.070 0.000 0.716 95 K HN 0.407 nan 8.250 nan 0.000 0.446 96 S N -1.022 114.575 115.700 -0.172 0.000 2.436 96 S HA -0.078 4.392 4.470 0.000 0.000 0.228 96 S C 1.841 176.310 174.600 -0.220 0.000 1.014 96 S CA 1.469 59.572 58.200 -0.162 0.000 0.950 96 S CB -0.316 62.808 63.200 -0.126 0.000 0.784 96 S HN 0.440 nan 8.310 nan 0.000 0.504 97 T N -1.688 112.650 114.554 -0.361 0.000 3.015 97 T HA 0.296 4.646 4.350 0.000 0.000 0.250 97 T C 0.842 175.406 174.700 -0.227 0.000 1.057 97 T CA -0.185 61.712 62.100 -0.339 0.000 1.066 97 T CB -0.203 68.319 68.868 -0.577 0.000 0.959 97 T HN 0.426 nan 8.240 nan 0.000 0.488 98 Q N 2.076 121.755 119.800 -0.203 0.000 2.842 98 Q HA 0.327 4.668 4.340 0.000 0.000 0.323 98 Q C -0.331 175.611 176.000 -0.097 0.000 1.111 98 Q CA -0.549 55.179 55.803 -0.126 0.000 1.047 98 Q CB 0.691 29.362 28.738 -0.111 0.000 1.280 98 Q HN 0.641 nan 8.270 nan 0.000 0.475 99 K N 0.000 120.347 120.400 -0.089 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 99 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543