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 3bbn_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKSLIQREK KRRNLEQKYH LIRRSSKQEI RKVTSLSDKW EIHGKLQSPP DATA SEQUENCE RNSAPARLHR RCFLTGRPRA NIRDFGLSGH ILREMVHTCL LPGATRSSW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 R N 1.188 121.686 120.500 -0.004 0.000 2.459 3 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 3 R C 0.094 176.397 176.300 0.006 0.000 1.050 3 R CA -0.520 55.581 56.100 0.001 0.000 1.055 3 R CB 0.605 30.904 30.300 -0.001 0.000 1.045 3 R HN 0.120 nan 8.270 nan 0.000 0.495 4 K N 0.820 121.226 120.400 0.010 0.000 2.515 4 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 4 K C 1.091 177.699 176.600 0.014 0.000 1.038 4 K CA 0.754 57.049 56.287 0.014 0.000 0.967 4 K CB 0.252 32.761 32.500 0.016 0.000 0.780 4 K HN 0.378 nan 8.250 nan 0.000 0.483 5 S N 0.290 115.996 115.700 0.010 0.000 2.483 5 S HA 0.087 4.557 4.470 -0.000 0.000 0.221 5 S C 1.615 176.220 174.600 0.009 0.000 1.030 5 S CA 0.022 58.227 58.200 0.009 0.000 0.925 5 S CB 0.201 63.406 63.200 0.007 0.000 0.795 5 S HN 0.053 nan 8.310 nan 0.000 0.511 6 L N 1.071 122.297 121.223 0.005 0.000 2.249 6 L HA 0.316 4.656 4.340 -0.000 0.000 0.207 6 L C 1.768 178.641 176.870 0.005 0.000 1.090 6 L CA 1.028 55.868 54.840 0.001 0.000 0.802 6 L CB -0.452 41.601 42.059 -0.011 0.000 0.947 6 L HN 0.257 nan 8.230 nan 0.000 0.453 7 I N -1.127 119.448 120.570 0.008 0.000 2.439 7 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 7 I C 2.496 178.629 176.117 0.028 0.000 1.139 7 I CA 0.773 62.083 61.300 0.015 0.000 1.438 7 I CB -0.285 37.726 38.000 0.018 0.000 1.085 7 I HN 0.353 nan 8.210 nan 0.000 0.427 8 Q N 1.563 121.378 119.800 0.026 0.000 2.123 8 Q HA -0.194 4.146 4.340 -0.000 0.000 0.199 8 Q C 2.316 178.334 176.000 0.031 0.000 0.966 8 Q CA 1.331 57.152 55.803 0.030 0.000 0.845 8 Q CB -0.051 28.702 28.738 0.025 0.000 0.907 8 Q HN 0.417 nan 8.270 nan 0.000 0.439 9 R N 0.228 120.744 120.500 0.026 0.000 2.148 9 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 9 R C 1.420 177.742 176.300 0.036 0.000 1.103 9 R CA 1.290 57.407 56.100 0.028 0.000 0.983 9 R CB 0.180 30.493 30.300 0.022 0.000 0.874 9 R HN 0.306 nan 8.270 nan 0.000 0.451 10 E N -0.685 119.540 120.200 0.041 0.000 2.447 10 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 10 E C 1.412 178.044 176.600 0.052 0.000 1.028 10 E CA 0.235 56.667 56.400 0.052 0.000 0.876 10 E CB 0.434 30.171 29.700 0.061 0.000 0.885 10 E HN 0.209 nan 8.360 nan 0.000 0.500 11 K N 0.533 120.963 120.400 0.050 0.000 2.305 11 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 11 K C 1.631 178.263 176.600 0.054 0.000 1.047 11 K CA 0.440 56.761 56.287 0.056 0.000 0.976 11 K CB 0.324 32.857 32.500 0.055 0.000 0.765 11 K HN -0.133 nan 8.250 nan 0.000 0.474 12 K N 0.416 120.845 120.400 0.049 0.000 2.418 12 K HA 0.041 4.361 4.320 -0.000 0.000 0.195 12 K C 1.571 178.204 176.600 0.056 0.000 1.035 12 K CA 0.490 56.807 56.287 0.049 0.000 1.003 12 K CB 0.326 32.850 32.500 0.040 0.000 0.793 12 K HN 0.007 nan 8.250 nan 0.000 0.494 13 R N 0.079 120.612 120.500 0.055 0.000 2.300 13 R HA 0.097 4.437 4.340 -0.000 0.000 0.199 13 R C 1.844 178.187 176.300 0.072 0.000 0.920 13 R CA 0.276 56.411 56.100 0.058 0.000 1.046 13 R CB 0.136 30.464 30.300 0.047 0.000 0.984 13 R HN 0.138 nan 8.270 nan 0.000 0.493 14 R N 0.313 120.856 120.500 0.071 0.000 2.206 14 R HA 0.113 4.453 4.340 -0.000 0.000 0.198 14 R C 0.980 177.331 176.300 0.085 0.000 0.986 14 R CA 0.520 56.665 56.100 0.076 0.000 1.029 14 R CB 0.232 30.574 30.300 0.071 0.000 0.966 14 R HN 0.120 nan 8.270 nan 0.000 0.487 15 N N 0.228 118.977 118.700 0.081 0.000 2.331 15 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 15 N C 1.035 176.605 175.510 0.100 0.000 1.019 15 N CA 0.826 53.923 53.050 0.078 0.000 0.881 15 N CB 0.175 38.701 38.487 0.064 0.000 0.972 15 N HN 0.142 nan 8.380 nan 0.000 0.435 16 L N -1.337 119.967 121.223 0.135 0.000 2.592 16 L HA 0.327 4.667 4.340 -0.000 0.000 0.227 16 L C 1.646 178.652 176.870 0.226 0.000 1.127 16 L CA 0.797 55.762 54.840 0.208 0.000 0.884 16 L CB -0.418 41.771 42.059 0.216 0.000 1.065 16 L HN -0.100 nan 8.230 nan 0.000 0.457 17 E N 1.626 121.955 120.200 0.216 0.000 2.216 17 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 17 E C 1.838 178.552 176.600 0.190 0.000 0.988 17 E CA 1.144 57.717 56.400 0.289 0.000 0.834 17 E CB -0.061 29.746 29.700 0.179 0.000 0.772 17 E HN 0.804 nan 8.360 nan 0.000 0.479 18 Q N -1.031 118.839 119.800 0.116 0.000 2.204 18 Q HA 0.234 4.574 4.340 -0.000 0.000 0.209 18 Q C 0.957 176.973 176.000 0.026 0.000 0.861 18 Q CA -0.061 55.782 55.803 0.067 0.000 0.971 18 Q CB 0.642 29.409 28.738 0.049 0.000 1.095 18 Q HN 0.013 nan 8.270 nan 0.000 0.486 19 K N -0.651 119.761 120.400 0.019 0.000 2.418 19 K HA 0.157 4.477 4.320 -0.000 0.000 0.208 19 K C 0.840 177.324 176.600 -0.193 0.000 1.261 19 K CA 0.235 56.461 56.287 -0.102 0.000 0.874 19 K CB 0.243 32.664 32.500 -0.132 0.000 1.451 19 K HN 0.029 nan 8.250 nan 0.000 0.466 20 Y N 0.571 120.786 120.300 -0.143 0.000 2.397 20 Y HA 0.023 4.573 4.550 -0.000 0.000 0.292 20 Y C 1.370 177.097 175.900 -0.288 0.000 1.115 20 Y CA 1.071 59.015 58.100 -0.260 0.000 1.208 20 Y CB 0.207 38.416 38.460 -0.420 0.000 1.046 20 Y HN 0.172 nan 8.280 nan 0.000 0.552 21 H N -1.306 117.859 119.070 0.158 0.000 2.517 21 H HA 0.110 4.666 4.556 -0.000 0.000 0.282 21 H C 1.326 176.683 175.328 0.048 0.000 1.023 21 H CA -0.037 56.063 56.048 0.087 0.000 1.169 21 H CB 0.471 30.274 29.762 0.069 0.000 1.454 21 H HN 0.194 nan 8.280 nan 0.000 0.556 22 L N -0.164 121.120 121.223 0.102 0.000 2.200 22 L HA 0.109 4.449 4.340 -0.000 0.000 0.200 22 L C 1.513 178.403 176.870 0.034 0.000 1.072 22 L CA 1.178 56.053 54.840 0.058 0.000 0.787 22 L CB 0.278 42.352 42.059 0.026 0.000 0.957 22 L HN 0.339 nan 8.230 nan 0.000 0.459 23 I N -0.994 119.585 120.570 0.015 0.000 4.228 23 I HA 0.041 4.211 4.170 -0.000 0.000 0.298 23 I C 1.561 177.683 176.117 0.008 0.000 1.206 23 I CA 0.253 61.555 61.300 0.004 0.000 1.322 23 I CB 0.007 37.998 38.000 -0.015 0.000 1.411 23 I HN 0.298 nan 8.210 nan 0.000 0.454 24 R N 0.651 121.153 120.500 0.004 0.000 2.346 24 R HA 0.082 4.422 4.340 -0.000 0.000 0.225 24 R C 1.677 178.004 176.300 0.045 0.000 0.987 24 R CA 0.194 56.302 56.100 0.014 0.000 1.106 24 R CB -0.376 29.927 30.300 0.005 0.000 1.090 24 R HN 0.222 nan 8.270 nan 0.000 0.502 25 R N 1.065 121.605 120.500 0.066 0.000 2.156 25 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 25 R C 1.412 177.746 176.300 0.056 0.000 1.040 25 R CA 1.129 57.289 56.100 0.100 0.000 1.013 25 R CB 0.221 30.619 30.300 0.162 0.000 0.931 25 R HN 0.387 nan 8.270 nan 0.000 0.465 26 S N -0.793 114.928 115.700 0.035 0.000 2.561 26 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 26 S C 1.676 176.271 174.600 -0.007 0.000 0.977 26 S CA 0.876 59.084 58.200 0.014 0.000 0.926 26 S CB 0.361 63.567 63.200 0.010 0.000 0.769 26 S HN 0.163 nan 8.310 nan 0.000 0.533 27 S N 2.339 118.032 115.700 -0.011 0.000 2.446 27 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 27 S C 1.788 176.338 174.600 -0.083 0.000 1.016 27 S CA 0.817 58.989 58.200 -0.047 0.000 0.943 27 S CB -0.153 63.028 63.200 -0.032 0.000 0.786 27 S HN 0.851 nan 8.310 nan 0.000 0.508 28 K N -0.489 119.892 120.400 -0.031 0.000 2.354 28 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 28 K C 1.658 178.256 176.600 -0.004 0.000 1.045 28 K CA 0.052 56.327 56.287 -0.021 0.000 1.026 28 K CB -0.095 32.424 32.500 0.032 0.000 0.866 28 K HN 0.087 nan 8.250 nan 0.000 0.530 29 Q N 1.410 121.212 119.800 0.003 0.000 2.488 29 Q HA -0.034 4.306 4.340 -0.000 0.000 0.211 29 Q C 0.877 176.879 176.000 0.003 0.000 0.967 29 Q CA 1.043 56.852 55.803 0.010 0.000 0.926 29 Q CB 0.314 29.061 28.738 0.015 0.000 0.992 29 Q HN 0.585 nan 8.270 nan 0.000 0.506 30 E N 0.021 120.214 120.200 -0.012 0.000 2.318 30 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 30 E C 1.601 178.208 176.600 0.011 0.000 0.998 30 E CA 0.462 56.857 56.400 -0.008 0.000 0.859 30 E CB 0.402 30.085 29.700 -0.028 0.000 0.812 30 E HN 0.304 nan 8.360 nan 0.000 0.492 31 I N -1.284 119.293 120.570 0.012 0.000 4.227 31 I HA 0.192 4.362 4.170 -0.000 0.000 0.334 31 I C 1.757 177.916 176.117 0.069 0.000 1.341 31 I CA 0.159 61.495 61.300 0.061 0.000 1.123 31 I CB -0.133 37.930 38.000 0.105 0.000 1.097 31 I HN -0.065 nan 8.210 nan 0.000 0.399 32 R N 3.693 124.223 120.500 0.049 0.000 2.153 32 R HA 0.039 4.379 4.340 -0.000 0.000 0.218 32 R C 0.864 177.186 176.300 0.036 0.000 1.072 32 R CA 0.547 56.676 56.100 0.048 0.000 0.990 32 R CB -0.643 29.681 30.300 0.041 0.000 0.889 32 R HN 0.494 nan 8.270 nan 0.000 0.452 33 K N 1.311 121.729 120.400 0.029 0.000 2.126 33 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 33 K C -0.175 176.438 176.600 0.022 0.000 1.007 33 K CA -0.696 55.604 56.287 0.021 0.000 0.928 33 K CB 1.254 33.764 32.500 0.016 0.000 1.013 33 K HN -0.005 nan 8.250 nan 0.000 0.473 34 V N -0.245 119.677 119.914 0.014 0.000 2.405 34 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 34 V C -0.249 175.850 176.094 0.008 0.000 1.048 34 V CA -0.660 61.645 62.300 0.009 0.000 0.966 34 V CB 0.173 31.997 31.823 0.003 0.000 1.015 34 V HN 0.774 nan 8.190 nan 0.000 0.477 35 T N 4.156 118.715 114.554 0.008 0.000 2.868 35 T HA 0.201 4.551 4.350 -0.000 0.000 0.292 35 T C 1.522 176.222 174.700 -0.000 0.000 1.028 35 T CA 0.264 62.370 62.100 0.008 0.000 1.059 35 T CB 1.324 70.201 68.868 0.016 0.000 0.991 35 T HN 1.072 nan 8.240 nan 0.000 0.531 36 S N 1.111 116.812 115.700 0.001 0.000 2.447 36 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 36 S C 0.742 175.337 174.600 -0.008 0.000 1.006 36 S CA 0.418 58.617 58.200 -0.002 0.000 0.957 36 S CB -0.622 62.578 63.200 0.001 0.000 0.773 36 S HN 0.516 nan 8.310 nan 0.000 0.507 37 L N 0.957 122.175 121.223 -0.009 0.000 2.439 37 L HA 0.369 4.709 4.340 -0.000 0.000 0.259 37 L C 1.737 178.586 176.870 -0.036 0.000 1.129 37 L CA -0.344 54.485 54.840 -0.018 0.000 0.803 37 L CB 0.876 42.928 42.059 -0.012 0.000 1.161 37 L HN 0.122 nan 8.230 nan 0.000 0.462 38 S N -0.888 114.783 115.700 -0.049 0.000 2.489 38 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 38 S C 0.527 175.056 174.600 -0.117 0.000 0.995 38 S CA 0.299 58.457 58.200 -0.070 0.000 0.934 38 S CB -0.110 63.051 63.200 -0.064 0.000 0.771 38 S HN 0.565 nan 8.310 nan 0.000 0.522 39 D N 2.756 123.074 120.400 -0.137 0.000 2.453 39 D HA 0.178 4.818 4.640 -0.000 0.000 0.223 39 D C -0.588 175.553 176.300 -0.265 0.000 1.183 39 D CA 0.248 54.094 54.000 -0.257 0.000 0.933 39 D CB 0.581 41.239 40.800 -0.236 0.000 1.038 39 D HN 0.341 nan 8.370 nan 0.000 0.513 40 K N 1.882 122.121 120.400 -0.269 0.000 2.339 40 K HA 0.245 4.565 4.320 -0.000 0.000 0.264 40 K C -0.431 176.061 176.600 -0.179 0.000 0.986 40 K CA -0.728 55.475 56.287 -0.140 0.000 0.866 40 K CB 1.556 34.021 32.500 -0.058 0.000 1.103 40 K HN 0.186 nan 8.250 nan 0.000 0.441 41 W N 2.349 123.678 121.300 0.048 0.000 2.238 41 W HA 0.079 4.739 4.660 -0.000 0.000 0.321 41 W C 1.298 177.853 176.519 0.059 0.000 1.293 41 W CA -0.251 57.129 57.345 0.059 0.000 1.204 41 W CB 0.702 30.221 29.460 0.097 0.000 1.167 41 W HN 0.571 nan 8.180 nan 0.000 0.553 42 E N 2.183 122.583 120.200 0.334 0.000 2.276 42 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 42 E C 2.181 178.878 176.600 0.162 0.000 0.983 42 E CA 0.210 56.725 56.400 0.193 0.000 0.861 42 E CB -0.079 29.698 29.700 0.129 0.000 0.817 42 E HN 0.559 nan 8.360 nan 0.000 0.485 43 I N 1.419 122.088 120.570 0.164 0.000 2.236 43 I HA -0.326 3.844 4.170 -0.000 0.000 0.249 43 I C 1.462 177.494 176.117 -0.143 0.000 1.102 43 I CA 1.824 63.097 61.300 -0.045 0.000 1.365 43 I CB -0.204 37.676 38.000 -0.199 0.000 1.051 43 I HN 0.160 nan 8.210 nan 0.000 0.420 44 H N -1.108 118.002 119.070 0.066 0.000 2.497 44 H HA 0.104 4.660 4.556 -0.000 0.000 0.282 44 H C 2.068 177.426 175.328 0.050 0.000 1.003 44 H CA 0.877 56.952 56.048 0.044 0.000 1.307 44 H CB -0.178 29.609 29.762 0.042 0.000 1.437 44 H HN 0.370 nan 8.280 nan 0.000 0.544 45 G N 0.273 109.175 108.800 0.170 0.000 2.551 45 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 45 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 45 G C 1.640 176.584 174.900 0.074 0.000 1.137 45 G CA 0.444 45.611 45.100 0.112 0.000 0.798 45 G HN 0.190 nan 8.290 nan 0.000 0.536 46 K N 0.112 120.550 120.400 0.063 0.000 2.099 46 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 46 K C 1.651 178.268 176.600 0.027 0.000 1.047 46 K CA 0.332 56.642 56.287 0.038 0.000 0.963 46 K CB -0.469 32.050 32.500 0.031 0.000 0.759 46 K HN 0.093 nan 8.250 nan 0.000 0.451 47 L N 2.267 123.501 121.223 0.020 0.000 2.718 47 L HA 0.134 4.474 4.340 -0.000 0.000 0.242 47 L C 0.010 176.902 176.870 0.036 0.000 1.203 47 L CA 0.690 55.538 54.840 0.013 0.000 1.011 47 L CB -0.774 41.275 42.059 -0.016 0.000 1.250 47 L HN 0.355 nan 8.230 nan 0.000 0.437 48 Q N -1.044 118.782 119.800 0.044 0.000 3.170 48 Q HA 0.115 4.455 4.340 -0.000 0.000 0.346 48 Q C 1.200 177.215 176.000 0.025 0.000 1.333 48 Q CA 0.056 55.887 55.803 0.046 0.000 0.958 48 Q CB 0.241 29.012 28.738 0.055 0.000 1.600 48 Q HN 0.137 nan 8.270 nan 0.000 0.482 49 S N 0.902 116.612 115.700 0.017 0.000 2.456 49 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 49 S C -0.979 173.611 174.600 -0.016 0.000 1.035 49 S CA 0.114 58.315 58.200 0.002 0.000 0.940 49 S CB -0.179 63.023 63.200 0.003 0.000 0.799 49 S HN 0.576 nan 8.310 nan 0.000 0.508 50 P HA -0.028 nan 4.420 nan 0.000 0.218 50 P C -2.029 175.178 177.300 -0.154 0.000 1.148 50 P CA 1.166 64.230 63.100 -0.060 0.000 0.822 50 P CB -1.438 30.261 31.700 -0.003 0.000 0.784 51 P HA 0.220 nan 4.420 nan 0.000 0.219 51 P C 0.527 177.778 177.300 -0.082 0.000 1.832 51 P CA -0.137 62.888 63.100 -0.125 0.000 1.014 51 P CB 0.160 31.848 31.700 -0.020 0.000 1.939 52 R N 1.273 121.710 120.500 -0.105 0.000 2.056 52 R HA 0.026 4.366 4.340 -0.000 0.000 0.227 52 R C 1.958 178.226 176.300 -0.053 0.000 1.149 52 R CA 1.461 57.523 56.100 -0.064 0.000 0.937 52 R CB -0.387 29.877 30.300 -0.060 0.000 0.835 52 R HN 0.326 nan 8.270 nan 0.000 0.430 53 N N -0.015 118.642 118.700 -0.073 0.000 2.373 53 N HA 0.071 4.811 4.740 -0.000 0.000 0.181 53 N C -0.420 175.069 175.510 -0.037 0.000 1.082 53 N CA 0.223 53.247 53.050 -0.045 0.000 0.885 53 N CB 0.577 39.040 38.487 -0.040 0.000 0.977 53 N HN 0.032 nan 8.380 nan 0.000 0.462 54 S N 0.890 116.546 115.700 -0.073 0.000 2.452 54 S HA 0.613 5.083 4.470 -0.000 0.000 0.284 54 S C -0.071 174.599 174.600 0.117 0.000 1.171 54 S CA -0.616 57.587 58.200 0.006 0.000 1.064 54 S CB 1.641 64.718 63.200 -0.205 0.000 0.967 54 S HN 0.320 nan 8.310 nan 0.000 0.484 55 A N 4.798 127.704 122.820 0.142 0.000 2.547 55 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 55 A C -2.884 174.622 177.584 -0.131 0.000 1.062 55 A CA -1.108 50.926 52.037 -0.004 0.000 0.748 55 A CB 0.844 19.833 19.000 -0.017 0.000 1.288 55 A HN 0.475 nan 8.150 nan 0.000 0.396 56 P HA 0.050 nan 4.420 nan 0.000 0.229 56 P C 1.323 178.526 177.300 -0.162 0.000 1.160 56 P CA 1.567 64.511 63.100 -0.260 0.000 0.777 56 P CB 0.416 31.929 31.700 -0.312 0.000 0.814 57 A N -0.752 121.984 122.820 -0.140 0.000 2.218 57 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 57 A C 2.105 179.585 177.584 -0.173 0.000 1.168 57 A CA 0.388 52.344 52.037 -0.134 0.000 0.804 57 A CB -0.694 18.250 19.000 -0.094 0.000 0.834 57 A HN -0.003 nan 8.150 nan 0.000 0.482 58 R N -0.571 119.844 120.500 -0.142 0.000 2.299 58 R HA 0.144 4.484 4.340 -0.000 0.000 0.197 58 R C -0.385 175.798 176.300 -0.194 0.000 0.971 58 R CA 0.001 56.023 56.100 -0.130 0.000 1.030 58 R CB -0.011 30.263 30.300 -0.042 0.000 0.932 58 R HN 0.244 nan 8.270 nan 0.000 0.477 59 L N 2.161 123.253 121.223 -0.218 0.000 2.281 59 L HA 0.193 4.533 4.340 -0.000 0.000 0.285 59 L C -0.213 176.474 176.870 -0.305 0.000 1.074 59 L CA 0.378 55.112 54.840 -0.176 0.000 0.817 59 L CB 0.934 42.939 42.059 -0.089 0.000 1.168 59 L HN 0.133 nan 8.230 nan 0.000 0.434 60 H N 3.656 122.711 119.070 -0.026 0.000 2.466 60 H HA 0.295 4.851 4.556 -0.000 0.000 0.338 60 H C 0.609 175.901 175.328 -0.062 0.000 1.091 60 H CA -0.664 55.359 56.048 -0.042 0.000 1.207 60 H CB 1.903 31.639 29.762 -0.043 0.000 1.466 60 H HN 0.384 nan 8.280 nan 0.000 0.493 61 R N 1.464 121.978 120.500 0.024 0.000 2.080 61 R HA -0.054 4.285 4.340 -0.000 0.000 0.236 61 R C 0.323 176.502 176.300 -0.200 0.000 1.137 61 R CA 0.794 56.848 56.100 -0.078 0.000 0.943 61 R CB -0.082 30.168 30.300 -0.083 0.000 0.846 61 R HN 0.709 nan 8.270 nan 0.000 0.431 62 R N -2.071 118.327 120.500 -0.169 0.000 3.229 62 R HA -0.198 4.142 4.340 -0.000 0.000 0.558 62 R C -0.595 175.473 176.300 -0.387 0.000 0.879 62 R CA 0.580 56.549 56.100 -0.217 0.000 1.671 62 R CB -1.151 29.056 30.300 -0.155 0.000 2.047 62 R HN 0.459 nan 8.270 nan 0.000 0.564 63 C N 1.755 120.893 119.300 -0.271 0.000 2.601 63 C HA 0.342 4.802 4.460 -0.000 0.000 0.409 63 C C 1.759 176.613 174.990 -0.227 0.000 1.293 63 C CA -0.324 58.546 59.018 -0.246 0.000 2.101 63 C CB -0.463 27.211 27.740 -0.111 0.000 2.639 63 C HN 0.574 nan 8.230 nan 0.000 0.592 64 F N 3.088 123.051 119.950 0.021 0.000 2.748 64 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 64 F C 1.586 177.398 175.800 0.021 0.000 1.154 64 F CA 0.134 58.148 58.000 0.024 0.000 1.446 64 F CB -0.025 38.993 39.000 0.030 0.000 1.112 64 F HN 0.538 nan 8.300 nan 0.000 0.584 65 L N -1.444 119.873 121.223 0.157 0.000 2.433 65 L HA 0.094 4.434 4.340 -0.000 0.000 0.200 65 L C 2.107 179.014 176.870 0.063 0.000 1.059 65 L CA 1.403 56.305 54.840 0.103 0.000 0.835 65 L CB -0.496 41.613 42.059 0.084 0.000 1.076 65 L HN 0.016 nan 8.230 nan 0.000 0.481 66 T N -2.083 112.494 114.554 0.037 0.000 3.146 66 T HA 0.344 4.694 4.350 -0.000 0.000 0.235 66 T C 1.091 175.793 174.700 0.003 0.000 0.985 66 T CA 0.767 62.879 62.100 0.021 0.000 1.265 66 T CB 0.069 68.949 68.868 0.020 0.000 0.946 66 T HN 0.496 nan 8.240 nan 0.000 0.418 67 G N 1.919 110.702 108.800 -0.028 0.000 2.157 67 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.118 67 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.118 67 G C -0.177 174.686 174.900 -0.062 0.000 1.032 67 G CA -0.130 44.939 45.100 -0.051 0.000 0.697 67 G HN 0.875 nan 8.290 nan 0.000 0.495 68 R N -0.251 120.207 120.500 -0.070 0.000 2.308 68 R HA 0.647 4.987 4.340 -0.000 0.000 0.305 68 R C -1.599 174.639 176.300 -0.103 0.000 1.053 68 R CA -1.563 54.492 56.100 -0.075 0.000 0.957 68 R CB 1.177 31.445 30.300 -0.054 0.000 1.022 68 R HN -0.025 nan 8.270 nan 0.000 0.461 69 P HA -0.213 nan 4.420 nan 0.000 0.220 69 P C -0.636 176.597 177.300 -0.112 0.000 1.144 69 P CA 1.356 64.370 63.100 -0.143 0.000 0.800 69 P CB 0.134 31.686 31.700 -0.247 0.000 0.772 70 R N -1.563 118.874 120.500 -0.105 0.000 2.573 70 R HA 0.735 5.075 4.340 -0.000 0.000 0.272 70 R C 0.219 176.453 176.300 -0.109 0.000 1.009 70 R CA -0.468 55.579 56.100 -0.089 0.000 1.059 70 R CB -0.180 30.076 30.300 -0.075 0.000 1.112 70 R HN -0.100 nan 8.270 nan 0.000 0.517 71 A N 1.084 123.851 122.820 -0.089 0.000 2.739 71 A HA -0.181 4.139 4.320 -0.000 0.000 0.296 71 A C -0.890 176.632 177.584 -0.103 0.000 1.488 71 A CA 0.458 52.435 52.037 -0.100 0.000 0.746 71 A CB -2.303 16.611 19.000 -0.144 0.000 1.047 71 A HN 0.730 nan 8.150 nan 0.000 0.477 72 N N 0.180 118.837 118.700 -0.070 0.000 2.426 72 N HA 0.510 5.250 4.740 -0.000 0.000 0.257 72 N C -0.139 175.365 175.510 -0.010 0.000 1.002 72 N CA -0.047 52.969 53.050 -0.057 0.000 0.942 72 N CB 0.936 39.384 38.487 -0.066 0.000 1.112 72 N HN 0.573 nan 8.380 nan 0.000 0.499 73 I N 1.740 122.325 120.570 0.024 0.000 2.365 73 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 73 I C 1.972 178.172 176.117 0.138 0.000 1.004 73 I CA -0.475 60.883 61.300 0.097 0.000 1.311 73 I CB 1.639 39.736 38.000 0.162 0.000 1.401 73 I HN 0.383 nan 8.210 nan 0.000 0.491 74 R N 3.176 123.739 120.500 0.106 0.000 2.120 74 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 74 R C 1.333 177.691 176.300 0.096 0.000 1.123 74 R CA 1.924 58.077 56.100 0.088 0.000 0.975 74 R CB 0.016 30.350 30.300 0.056 0.000 0.866 74 R HN 0.739 nan 8.270 nan 0.000 0.446 75 D N -0.981 119.481 120.400 0.103 0.000 2.103 75 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 75 D C 1.401 177.650 176.300 -0.086 0.000 0.978 75 D CA 1.336 55.320 54.000 -0.027 0.000 0.829 75 D CB 0.048 40.784 40.800 -0.107 0.000 0.981 75 D HN 0.176 nan 8.370 nan 0.000 0.464 76 F N -0.955 119.029 119.950 0.056 0.000 2.188 76 F HA 0.263 4.790 4.527 -0.000 0.000 0.289 76 F C 2.297 178.184 175.800 0.146 0.000 1.082 76 F CA 0.834 58.879 58.000 0.076 0.000 1.282 76 F CB -0.107 38.922 39.000 0.049 0.000 1.060 76 F HN 0.144 nan 8.300 nan 0.000 0.493 77 G N -0.165 108.835 108.800 0.333 0.000 2.194 77 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 77 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 77 G C 0.079 175.010 174.900 0.051 0.000 0.987 77 G CA -0.198 45.043 45.100 0.236 0.000 0.635 77 G HN 0.068 nan 8.290 nan 0.000 0.520 78 L N 0.944 122.241 121.223 0.124 0.000 2.365 78 L HA 0.760 5.100 4.340 -0.000 0.000 0.267 78 L C 0.876 177.698 176.870 -0.079 0.000 1.033 78 L CA -0.384 54.465 54.840 0.017 0.000 0.802 78 L CB 1.134 43.232 42.059 0.066 0.000 1.267 78 L HN 0.120 nan 8.230 nan 0.000 0.457 79 S N -0.057 115.569 115.700 -0.123 0.000 2.616 79 S HA 0.332 4.802 4.470 -0.000 0.000 0.277 79 S C 1.187 175.641 174.600 -0.243 0.000 1.234 79 S CA -0.091 57.989 58.200 -0.200 0.000 1.028 79 S CB 1.546 64.603 63.200 -0.239 0.000 0.988 79 S HN 0.865 nan 8.310 nan 0.000 0.522 80 G N 0.224 108.842 108.800 -0.304 0.000 2.568 80 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 80 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 80 G C 0.784 175.592 174.900 -0.154 0.000 1.104 80 G CA 1.070 46.017 45.100 -0.255 0.000 0.738 80 G HN 0.870 nan 8.290 nan 0.000 0.574 81 H N -0.927 118.083 119.070 -0.099 0.000 2.388 81 H HA 0.275 4.831 4.556 -0.000 0.000 0.304 81 H C 2.334 177.604 175.328 -0.097 0.000 1.049 81 H CA 0.268 56.262 56.048 -0.090 0.000 1.371 81 H CB 0.354 30.079 29.762 -0.062 0.000 1.436 81 H HN 0.289 nan 8.280 nan 0.000 0.544 82 I N 0.727 121.314 120.570 0.029 0.000 2.876 82 I HA -0.133 4.037 4.170 -0.000 0.000 0.264 82 I C 2.024 178.111 176.117 -0.049 0.000 1.204 82 I CA 0.355 61.654 61.300 -0.003 0.000 1.485 82 I CB 0.241 38.252 38.000 0.018 0.000 1.103 82 I HN 0.227 nan 8.210 nan 0.000 0.446 83 L N 0.826 121.984 121.223 -0.109 0.000 2.141 83 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 83 L C 2.679 179.422 176.870 -0.212 0.000 1.094 83 L CA 1.331 56.059 54.840 -0.188 0.000 0.763 83 L CB -0.222 41.638 42.059 -0.333 0.000 0.908 83 L HN 0.160 nan 8.230 nan 0.000 0.437 84 R N -0.414 119.957 120.500 -0.216 0.000 2.073 84 R HA -0.174 4.166 4.340 -0.000 0.000 0.229 84 R C 2.232 178.339 176.300 -0.321 0.000 1.120 84 R CA 1.341 57.244 56.100 -0.328 0.000 0.967 84 R CB -0.223 29.880 30.300 -0.329 0.000 0.862 84 R HN 0.356 nan 8.270 nan 0.000 0.436 85 E N 0.226 120.332 120.200 -0.156 0.000 2.268 85 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 85 E C 1.750 178.353 176.600 0.004 0.000 0.995 85 E CA 1.062 57.432 56.400 -0.051 0.000 0.836 85 E CB 0.103 29.795 29.700 -0.013 0.000 0.763 85 E HN 0.443 nan 8.360 nan 0.000 0.491 86 M N -0.137 119.458 119.600 -0.007 0.000 2.287 86 M HA -0.094 4.386 4.480 -0.000 0.000 0.266 86 M C 2.320 178.656 176.300 0.060 0.000 1.079 86 M CA 0.800 56.121 55.300 0.037 0.000 1.146 86 M CB 0.222 32.853 32.600 0.051 0.000 1.374 86 M HN 0.065 nan 8.290 nan 0.000 0.435 87 V N -3.847 116.091 119.914 0.041 0.000 3.235 87 V HA -0.047 4.073 4.120 -0.000 0.000 0.259 87 V C 1.722 177.928 176.094 0.186 0.000 1.133 87 V CA 1.230 63.587 62.300 0.095 0.000 1.128 87 V CB -1.013 30.852 31.823 0.069 0.000 0.757 87 V HN 0.330 nan 8.190 nan 0.000 0.469 88 H N 2.002 121.079 119.070 0.011 0.000 2.529 88 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 88 H C 2.133 177.467 175.328 0.010 0.000 0.999 88 H CA 1.386 57.438 56.048 0.007 0.000 1.256 88 H CB -0.220 29.543 29.762 0.002 0.000 1.402 88 H HN 0.795 nan 8.280 nan 0.000 0.566 89 T N -3.917 110.718 114.554 0.135 0.000 3.412 89 T HA 0.094 4.444 4.350 -0.000 0.000 0.193 89 T C 1.331 176.068 174.700 0.063 0.000 0.810 89 T CA 0.640 62.786 62.100 0.077 0.000 1.910 89 T CB -0.175 68.731 68.868 0.064 0.000 1.974 89 T HN 0.266 nan 8.240 nan 0.000 0.443 90 C N 0.514 119.850 119.300 0.059 0.000 4.029 90 C HA 0.358 4.818 4.460 -0.000 0.000 0.358 90 C C 1.400 176.422 174.990 0.053 0.000 2.954 90 C CA -0.655 58.395 59.018 0.052 0.000 1.572 90 C CB -1.396 26.366 27.740 0.036 0.000 2.866 90 C HN 0.664 nan 8.230 nan 0.000 0.327 91 L N 0.413 121.673 121.223 0.062 0.000 2.610 91 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 91 L C 0.389 177.303 176.870 0.073 0.000 1.149 91 L CA 1.155 56.032 54.840 0.061 0.000 0.872 91 L CB -0.058 42.037 42.059 0.061 0.000 0.992 91 L HN 0.317 nan 8.230 nan 0.000 0.447 92 L N 1.791 123.066 121.223 0.086 0.000 2.470 92 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 92 L C -2.543 174.371 176.870 0.073 0.000 0.964 92 L CA -1.234 53.663 54.840 0.095 0.000 0.839 92 L CB 2.620 44.788 42.059 0.181 0.000 1.276 92 L HN -0.142 nan 8.230 nan 0.000 0.403 93 P HA 0.275 nan 4.420 nan 0.000 0.276 93 P C 0.326 177.642 177.300 0.027 0.000 1.235 93 P CA 0.396 63.512 63.100 0.027 0.000 0.772 93 P CB 0.985 32.689 31.700 0.008 0.000 0.871 94 G N 2.332 111.153 108.800 0.035 0.000 2.326 94 G HA2 0.031 3.991 3.960 -0.000 0.000 0.286 94 G HA3 0.031 3.991 3.960 -0.000 0.000 0.286 94 G C 0.312 175.255 174.900 0.072 0.000 1.096 94 G CA -0.107 45.016 45.100 0.039 0.000 1.003 94 G HN 0.871 nan 8.290 nan 0.000 0.503 95 A N -0.087 122.788 122.820 0.091 0.000 2.992 95 A HA 0.732 5.052 4.320 -0.000 0.000 0.263 95 A C 0.592 178.236 177.584 0.099 0.000 0.928 95 A CA 1.117 53.233 52.037 0.133 0.000 1.061 95 A CB 0.358 19.469 19.000 0.186 0.000 1.173 95 A HN 1.250 nan 8.150 nan 0.000 0.482 96 T N -0.191 114.405 114.554 0.071 0.000 2.732 96 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 96 T C 0.622 175.348 174.700 0.043 0.000 0.993 96 T CA -0.431 61.698 62.100 0.048 0.000 0.966 96 T CB 0.321 69.206 68.868 0.029 0.000 1.047 96 T HN 0.558 nan 8.240 nan 0.000 0.527 97 R N 1.578 122.089 120.500 0.019 0.000 2.491 97 R HA 0.293 4.633 4.340 -0.000 0.000 0.283 97 R C -0.320 175.974 176.300 -0.009 0.000 1.072 97 R CA -0.041 56.060 56.100 0.003 0.000 1.048 97 R CB 0.524 30.809 30.300 -0.024 0.000 0.983 97 R HN 0.584 nan 8.270 nan 0.000 0.450 98 S N 1.106 116.799 115.700 -0.011 0.000 2.664 98 S HA 0.337 4.807 4.470 -0.000 0.000 0.304 98 S C 0.295 174.843 174.600 -0.088 0.000 1.099 98 S CA -0.464 57.723 58.200 -0.022 0.000 1.003 98 S CB 1.900 65.114 63.200 0.023 0.000 1.092 98 S HN 0.713 nan 8.310 nan 0.000 0.525 99 S N 1.424 117.039 115.700 -0.142 0.000 3.142 99 S HA 0.450 4.920 4.470 -0.000 0.000 0.223 99 S C -0.509 173.938 174.600 -0.254 0.000 0.939 99 S CA -0.480 57.489 58.200 -0.385 0.000 0.826 99 S CB -0.223 62.622 63.200 -0.592 0.000 0.823 99 S HN 0.767 nan 8.310 nan 0.000 0.612 100 W N 0.000 121.309 121.300 0.015 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.354 57.345 0.015 0.000 1.226 100 W CB 0.000 29.467 29.460 0.012 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535