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 1utx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNTPLEDI FQWQPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.206 0.000 1.140 1 M CA 0.000 55.396 55.300 0.160 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 4.879 125.571 120.570 0.203 0.000 2.378 2 I HA 0.470 4.634 4.170 -0.010 0.000 0.291 2 I C -0.523 175.680 176.117 0.144 0.000 0.992 2 I CA -0.718 60.712 61.300 0.218 0.000 1.154 2 I CB 1.885 40.037 38.000 0.254 0.000 1.315 2 I HN 0.572 nan 8.210 nan 0.000 0.448 3 I N 5.932 126.567 120.570 0.109 0.000 2.353 3 I HA 0.209 4.373 4.170 -0.010 0.000 0.293 3 I C -0.193 175.957 176.117 0.055 0.000 0.992 3 I CA -0.338 60.997 61.300 0.059 0.000 1.268 3 I CB 1.281 39.292 38.000 0.019 0.000 1.387 3 I HN 0.659 nan 8.210 nan 0.000 0.478 4 N N 4.544 123.253 118.700 0.013 0.000 2.384 4 N HA 0.339 5.073 4.740 -0.010 0.000 0.301 4 N C -0.622 174.798 175.510 -0.150 0.000 1.133 4 N CA -0.747 52.236 53.050 -0.112 0.000 0.853 4 N CB 1.106 39.521 38.487 -0.120 0.000 1.241 4 N HN 0.327 nan 8.380 nan 0.000 0.502 5 N N 1.135 119.693 118.700 -0.235 0.000 2.275 5 N HA 0.074 4.808 4.740 -0.010 0.000 0.236 5 N C 0.517 175.917 175.510 -0.183 0.000 1.154 5 N CA -0.156 52.793 53.050 -0.167 0.000 0.866 5 N CB 0.181 38.586 38.487 -0.136 0.000 1.093 5 N HN 0.534 nan 8.380 nan 0.000 0.515 6 L N 1.566 122.648 121.223 -0.235 0.000 2.017 6 L HA -0.065 4.270 4.340 -0.010 0.000 0.208 6 L C 2.253 179.068 176.870 -0.091 0.000 1.073 6 L CA 1.918 56.648 54.840 -0.183 0.000 0.745 6 L CB -0.372 41.591 42.059 -0.161 0.000 0.894 6 L HN 0.026 nan 8.230 nan 0.000 0.432 7 K N -0.651 119.706 120.400 -0.072 0.000 2.020 7 K HA -0.216 4.098 4.320 -0.010 0.000 0.212 7 K C 2.126 178.701 176.600 -0.041 0.000 1.050 7 K CA 2.179 58.438 56.287 -0.045 0.000 0.929 7 K CB -0.319 32.158 32.500 -0.039 0.000 0.714 7 K HN 0.422 nan 8.250 nan 0.000 0.443 8 L N 0.572 121.766 121.223 -0.050 0.000 2.056 8 L HA -0.166 4.169 4.340 -0.010 0.000 0.207 8 L C 2.434 179.282 176.870 -0.037 0.000 1.078 8 L CA 1.027 55.843 54.840 -0.040 0.000 0.749 8 L CB -0.299 41.735 42.059 -0.042 0.000 0.901 8 L HN 0.263 nan 8.230 nan 0.000 0.433 9 I N -0.649 119.892 120.570 -0.049 0.000 2.202 9 I HA -0.280 3.884 4.170 -0.010 0.000 0.242 9 I C 2.836 178.939 176.117 -0.023 0.000 1.091 9 I CA 1.046 62.322 61.300 -0.039 0.000 1.368 9 I CB -0.331 37.637 38.000 -0.054 0.000 1.058 9 I HN 0.217 nan 8.210 nan 0.000 0.410 10 R N 1.246 121.732 120.500 -0.023 0.000 2.083 10 R HA -0.215 4.119 4.340 -0.010 0.000 0.237 10 R C 2.139 178.434 176.300 -0.008 0.000 1.137 10 R CA 1.905 58.000 56.100 -0.009 0.000 0.951 10 R CB -0.151 30.145 30.300 -0.007 0.000 0.851 10 R HN 0.393 nan 8.270 nan 0.000 0.434 11 E N -0.231 119.961 120.200 -0.013 0.000 2.077 11 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 11 E C 2.077 178.672 176.600 -0.009 0.000 0.989 11 E CA 1.272 57.665 56.400 -0.011 0.000 0.800 11 E CB 0.027 29.719 29.700 -0.014 0.000 0.746 11 E HN 0.088 nan 8.360 nan 0.000 0.452 12 K N 1.269 121.662 120.400 -0.012 0.000 2.103 12 K HA -0.153 4.161 4.320 -0.010 0.000 0.207 12 K C 1.682 178.278 176.600 -0.006 0.000 1.048 12 K CA 1.396 57.677 56.287 -0.010 0.000 0.930 12 K CB -0.202 32.290 32.500 -0.013 0.000 0.716 12 K HN 0.108 nan 8.250 nan 0.000 0.444 13 K N 0.160 120.558 120.400 -0.004 0.000 2.525 13 K HA 0.071 4.385 4.320 -0.010 0.000 0.192 13 K C -0.014 176.587 176.600 0.002 0.000 1.029 13 K CA 0.287 56.575 56.287 0.001 0.000 1.029 13 K CB 0.230 32.734 32.500 0.007 0.000 0.814 13 K HN 0.092 nan 8.250 nan 0.000 0.503 14 K N 0.180 120.580 120.400 -0.001 0.000 3.129 14 K HA -0.192 4.122 4.320 -0.010 0.000 0.273 14 K C -0.536 176.064 176.600 0.000 0.000 1.123 14 K CA 0.854 57.141 56.287 -0.001 0.000 0.800 14 K CB -2.451 30.049 32.500 -0.000 0.000 1.238 14 K HN 0.297 nan 8.250 nan 0.000 0.492 15 I N 1.672 122.243 120.570 0.001 0.000 2.336 15 I HA 0.075 4.239 4.170 -0.010 0.000 0.292 15 I C 1.220 177.337 176.117 0.000 0.000 0.991 15 I CA -0.532 60.769 61.300 0.002 0.000 1.227 15 I CB 1.483 39.486 38.000 0.006 0.000 1.366 15 I HN 0.186 nan 8.210 nan 0.000 0.466 16 S N 4.589 120.288 115.700 -0.001 0.000 2.624 16 S HA 0.194 4.658 4.470 -0.010 0.000 0.263 16 S C 0.777 175.378 174.600 0.001 0.000 1.287 16 S CA -0.542 57.657 58.200 -0.001 0.000 0.990 16 S CB 1.294 64.493 63.200 -0.001 0.000 0.950 16 S HN 0.676 nan 8.310 nan 0.000 0.561 17 Q N 0.822 120.624 119.800 0.003 0.000 2.096 17 Q HA -0.136 4.198 4.340 -0.010 0.000 0.204 17 Q C 2.549 178.553 176.000 0.007 0.000 0.982 17 Q CA 1.881 57.688 55.803 0.007 0.000 0.850 17 Q CB -0.472 28.272 28.738 0.009 0.000 0.901 17 Q HN 0.985 nan 8.270 nan 0.000 0.422 18 S N 0.430 116.132 115.700 0.003 0.000 2.383 18 S HA -0.211 4.253 4.470 -0.010 0.000 0.227 18 S C 1.833 176.430 174.600 -0.007 0.000 1.026 18 S CA 1.252 59.452 58.200 0.000 0.000 0.981 18 S CB -0.232 62.968 63.200 -0.000 0.000 0.818 18 S HN 0.394 nan 8.310 nan 0.000 0.472 19 E N 0.743 120.938 120.200 -0.008 0.000 2.051 19 E HA -0.156 4.188 4.350 -0.010 0.000 0.192 19 E C 2.049 178.633 176.600 -0.026 0.000 0.991 19 E CA 1.225 57.615 56.400 -0.017 0.000 0.799 19 E CB -0.231 29.461 29.700 -0.013 0.000 0.748 19 E HN 0.457 nan 8.360 nan 0.000 0.449 20 L N 0.866 122.080 121.223 -0.015 0.000 2.046 20 L HA -0.083 4.252 4.340 -0.010 0.000 0.208 20 L C 2.295 179.154 176.870 -0.018 0.000 1.077 20 L CA 2.133 56.964 54.840 -0.014 0.000 0.747 20 L CB -0.771 41.296 42.059 0.013 0.000 0.896 20 L HN 0.205 nan 8.230 nan 0.000 0.432 21 A N -0.525 122.293 122.820 -0.004 0.000 1.883 21 A HA -0.179 4.135 4.320 -0.010 0.000 0.217 21 A C 2.458 180.030 177.584 -0.020 0.000 1.186 21 A CA 2.055 54.092 52.037 0.001 0.000 0.624 21 A CB -1.227 17.779 19.000 0.010 0.000 0.822 21 A HN 0.563 nan 8.150 nan 0.000 0.444 22 A N -0.635 122.167 122.820 -0.029 0.000 1.902 22 A HA -0.049 4.265 4.320 -0.010 0.000 0.217 22 A C 2.156 179.694 177.584 -0.077 0.000 1.181 22 A CA 1.780 53.792 52.037 -0.041 0.000 0.623 22 A CB -0.645 18.334 19.000 -0.035 0.000 0.818 22 A HN 0.742 nan 8.150 nan 0.000 0.443 23 L N -0.438 120.714 121.223 -0.118 0.000 2.046 23 L HA -0.031 4.303 4.340 -0.010 0.000 0.208 23 L C 1.951 178.663 176.870 -0.263 0.000 1.077 23 L CA 1.688 56.385 54.840 -0.238 0.000 0.747 23 L CB -0.305 41.565 42.059 -0.315 0.000 0.896 23 L HN 0.384 nan 8.230 nan 0.000 0.432 24 L N -0.782 120.357 121.223 -0.140 0.000 2.591 24 L HA 0.081 4.416 4.340 -0.010 0.000 0.228 24 L C 0.452 177.313 176.870 -0.015 0.000 1.133 24 L CA 0.084 54.893 54.840 -0.051 0.000 0.880 24 L CB -0.416 41.656 42.059 0.021 0.000 1.033 24 L HN 0.291 nan 8.230 nan 0.000 0.450 25 E N 0.271 120.452 120.200 -0.031 0.000 2.297 25 E HA -0.190 4.155 4.350 -0.010 0.000 0.228 25 E C -0.338 176.263 176.600 0.003 0.000 1.213 25 E CA 0.441 56.834 56.400 -0.013 0.000 0.712 25 E CB -1.565 28.130 29.700 -0.009 0.000 1.202 25 E HN 0.439 nan 8.360 nan 0.000 0.376 26 V N -3.154 116.765 119.914 0.009 0.000 3.164 26 V HA 0.758 4.872 4.120 -0.010 0.000 0.313 26 V C 0.480 176.586 176.094 0.021 0.000 1.188 26 V CA -0.450 61.862 62.300 0.021 0.000 1.058 26 V CB 2.061 33.908 31.823 0.040 0.000 1.110 26 V HN 0.241 nan 8.190 nan 0.000 0.453 27 S N 0.337 116.055 115.700 0.029 0.000 2.592 27 S HA 0.359 4.824 4.470 -0.010 0.000 0.271 27 S C 0.952 175.575 174.600 0.038 0.000 1.326 27 S CA 0.167 58.384 58.200 0.029 0.000 1.024 27 S CB 1.048 64.266 63.200 0.030 0.000 0.921 27 S HN 1.022 nan 8.310 nan 0.000 0.527 28 R N 0.746 121.265 120.500 0.030 0.000 2.105 28 R HA -0.179 4.155 4.340 -0.010 0.000 0.239 28 R C 2.390 178.718 176.300 0.046 0.000 1.135 28 R CA 1.857 57.976 56.100 0.032 0.000 0.967 28 R CB -0.509 29.804 30.300 0.022 0.000 0.861 28 R HN 0.942 nan 8.270 nan 0.000 0.442 29 Q N -0.362 119.470 119.800 0.053 0.000 2.096 29 Q HA -0.164 4.170 4.340 -0.010 0.000 0.204 29 Q C 1.488 177.562 176.000 0.122 0.000 0.982 29 Q CA 2.228 58.075 55.803 0.074 0.000 0.850 29 Q CB -0.018 28.760 28.738 0.067 0.000 0.901 29 Q HN 0.329 nan 8.270 nan 0.000 0.422 30 T N 1.432 116.064 114.554 0.129 0.000 2.708 30 T HA -0.132 4.213 4.350 -0.010 0.000 0.266 30 T C 1.798 176.596 174.700 0.165 0.000 1.037 30 T CA 1.268 63.489 62.100 0.202 0.000 1.146 30 T CB -0.094 68.860 68.868 0.143 0.000 0.865 30 T HN 0.246 nan 8.240 nan 0.000 0.435 31 I N 1.944 122.573 120.570 0.099 0.000 2.179 31 I HA -0.123 4.041 4.170 -0.010 0.000 0.242 31 I C 2.381 178.518 176.117 0.033 0.000 1.088 31 I CA 1.326 62.668 61.300 0.069 0.000 1.357 31 I CB -1.422 36.609 38.000 0.052 0.000 1.051 31 I HN 0.251 nan 8.210 nan 0.000 0.409 32 N N 1.260 119.978 118.700 0.030 0.000 2.120 32 N HA -0.126 4.609 4.740 -0.010 0.000 0.188 32 N C 1.994 177.481 175.510 -0.038 0.000 1.024 32 N CA 1.663 54.715 53.050 0.004 0.000 0.852 32 N CB -0.416 38.081 38.487 0.018 0.000 1.003 32 N HN 0.322 nan 8.380 nan 0.000 0.424 33 G N 0.510 109.288 108.800 -0.038 0.000 2.440 33 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.218 33 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.218 33 G C 1.596 176.166 174.900 -0.550 0.000 1.154 33 G CA 0.894 45.857 45.100 -0.229 0.000 0.767 33 G HN 0.373 nan 8.290 nan 0.000 0.552 34 I N 0.448 120.784 120.570 -0.389 0.000 2.179 34 I HA -0.145 4.019 4.170 -0.010 0.000 0.242 34 I C 2.744 178.782 176.117 -0.131 0.000 1.088 34 I CA 1.321 62.470 61.300 -0.253 0.000 1.357 34 I CB -0.233 37.778 38.000 0.018 0.000 1.051 34 I HN 0.225 nan 8.210 nan 0.000 0.409 35 E N 0.565 120.714 120.200 -0.085 0.000 2.204 35 E HA -0.155 4.190 4.350 -0.010 0.000 0.194 35 E C 1.492 178.052 176.600 -0.066 0.000 0.989 35 E CA 0.698 57.063 56.400 -0.059 0.000 0.824 35 E CB 0.111 29.788 29.700 -0.038 0.000 0.756 35 E HN 0.293 nan 8.360 nan 0.000 0.477 36 K N 0.701 121.048 120.400 -0.087 0.000 2.458 36 K HA 0.065 4.379 4.320 -0.010 0.000 0.194 36 K C -0.045 176.506 176.600 -0.081 0.000 1.024 36 K CA 0.017 56.263 56.287 -0.068 0.000 1.108 36 K CB 0.185 32.654 32.500 -0.052 0.000 0.846 36 K HN 0.100 nan 8.250 nan 0.000 0.518 37 N N 1.192 119.825 118.700 -0.113 0.000 2.725 37 N HA -0.192 4.542 4.740 -0.010 0.000 0.249 37 N C 0.363 175.818 175.510 -0.093 0.000 1.103 37 N CA 0.745 53.742 53.050 -0.088 0.000 0.707 37 N CB -1.014 37.456 38.487 -0.029 0.000 1.043 37 N HN 0.355 nan 8.380 nan 0.000 0.553 38 K N -0.629 119.656 120.400 -0.191 0.000 2.296 38 K HA -0.053 4.261 4.320 -0.010 0.000 0.200 38 K C 0.289 176.941 176.600 0.086 0.000 1.048 38 K CA 1.259 57.514 56.287 -0.053 0.000 0.966 38 K CB 0.071 32.580 32.500 0.015 0.000 0.754 38 K HN 0.588 nan 8.250 nan 0.000 0.466 39 Y N -3.370 116.958 120.300 0.046 0.000 2.765 39 Y HA 0.306 4.852 4.550 -0.007 0.000 0.350 39 Y C -1.522 174.411 175.900 0.053 0.000 1.196 39 Y CA -1.794 56.331 58.100 0.041 0.000 1.119 39 Y CB 0.238 38.714 38.460 0.026 0.000 1.368 39 Y HN -0.277 nan 8.280 nan 0.000 0.463 40 N N 2.783 121.635 118.700 0.254 0.000 2.509 40 N HA 0.452 5.186 4.740 -0.010 0.000 0.287 40 N C -2.622 173.001 175.510 0.189 0.000 1.121 40 N CA -1.310 51.833 53.050 0.154 0.000 0.977 40 N CB 1.095 39.621 38.487 0.067 0.000 1.167 40 N HN 0.517 nan 8.380 nan 0.000 0.476 41 P HA 0.045 nan 4.420 nan 0.000 0.272 41 P C -0.005 177.253 177.300 -0.071 0.000 1.240 41 P CA -0.321 62.788 63.100 0.016 0.000 0.791 41 P CB 0.366 32.014 31.700 -0.087 0.000 0.978 42 S N 0.808 116.479 115.700 -0.049 0.000 2.572 42 S HA -0.046 4.418 4.470 -0.010 0.000 0.267 42 S C 1.319 175.856 174.600 -0.106 0.000 1.361 42 S CA -0.527 57.633 58.200 -0.067 0.000 1.009 42 S CB -0.109 63.063 63.200 -0.045 0.000 0.888 42 S HN 0.431 nan 8.310 nan 0.000 0.553 43 L N 1.233 122.399 121.223 -0.095 0.000 2.012 43 L HA -0.143 4.192 4.340 -0.010 0.000 0.210 43 L C 2.812 179.638 176.870 -0.073 0.000 1.073 43 L CA 2.418 57.200 54.840 -0.098 0.000 0.748 43 L CB -1.274 40.740 42.059 -0.074 0.000 0.891 43 L HN 1.007 nan 8.230 nan 0.000 0.431 44 Q N -1.251 118.518 119.800 -0.051 0.000 2.084 44 Q HA -0.243 4.091 4.340 -0.010 0.000 0.202 44 Q C 2.229 178.220 176.000 -0.016 0.000 0.978 44 Q CA 2.100 57.884 55.803 -0.033 0.000 0.844 44 Q CB -0.282 28.439 28.738 -0.028 0.000 0.898 44 Q HN 0.522 nan 8.270 nan 0.000 0.426 45 L N 0.410 121.622 121.223 -0.018 0.000 2.056 45 L HA -0.014 4.321 4.340 -0.010 0.000 0.207 45 L C 2.197 179.084 176.870 0.027 0.000 1.078 45 L CA 2.075 56.925 54.840 0.017 0.000 0.749 45 L CB -0.948 41.126 42.059 0.024 0.000 0.901 45 L HN 0.258 nan 8.230 nan 0.000 0.433 46 A N -0.320 122.453 122.820 -0.078 0.000 1.917 46 A HA -0.222 4.093 4.320 -0.010 0.000 0.219 46 A C 2.272 179.898 177.584 0.071 0.000 1.182 46 A CA 2.257 54.220 52.037 -0.123 0.000 0.633 46 A CB -0.994 17.754 19.000 -0.420 0.000 0.819 46 A HN 0.513 nan 8.150 nan 0.000 0.448 47 L N -1.071 120.172 121.223 0.034 0.000 2.093 47 L HA -0.183 4.151 4.340 -0.010 0.000 0.208 47 L C 2.589 179.525 176.870 0.109 0.000 1.085 47 L CA 1.645 56.526 54.840 0.068 0.000 0.755 47 L CB -0.395 41.677 42.059 0.021 0.000 0.904 47 L HN 0.356 nan 8.230 nan 0.000 0.435 48 K N 0.224 120.683 120.400 0.099 0.000 2.057 48 K HA -0.115 4.199 4.320 -0.010 0.000 0.206 48 K C 2.077 178.854 176.600 0.294 0.000 1.050 48 K CA 1.220 57.601 56.287 0.156 0.000 0.935 48 K CB -0.154 32.441 32.500 0.160 0.000 0.715 48 K HN 0.206 nan 8.250 nan 0.000 0.439 49 I N 1.092 121.818 120.570 0.260 0.000 2.163 49 I HA -0.315 3.849 4.170 -0.010 0.000 0.243 49 I C 2.499 178.773 176.117 0.262 0.000 1.085 49 I CA 1.351 62.821 61.300 0.283 0.000 1.347 49 I CB -0.374 37.819 38.000 0.322 0.000 1.044 49 I HN 0.162 nan 8.210 nan 0.000 0.408 50 A N -0.224 122.742 122.820 0.242 0.000 1.933 50 A HA -0.269 4.045 4.320 -0.010 0.000 0.218 50 A C 2.274 179.942 177.584 0.140 0.000 1.175 50 A CA 1.448 53.592 52.037 0.179 0.000 0.628 50 A CB -0.978 18.124 19.000 0.171 0.000 0.814 50 A HN 0.527 nan 8.150 nan 0.000 0.444 51 Y N -1.052 119.249 120.300 0.002 0.000 2.114 51 Y HA -0.273 4.271 4.550 -0.010 0.000 0.284 51 Y C 2.197 178.012 175.900 -0.142 0.000 1.143 51 Y CA 2.190 60.215 58.100 -0.125 0.000 1.135 51 Y CB -0.490 37.819 38.460 -0.252 0.000 0.980 51 Y HN 0.376 nan 8.280 nan 0.000 0.499 52 Y N -0.426 120.037 120.300 0.271 0.000 2.314 52 Y HA -0.111 4.433 4.550 -0.011 0.000 0.293 52 Y C 2.067 177.998 175.900 0.052 0.000 1.129 52 Y CA 0.889 59.085 58.100 0.160 0.000 1.201 52 Y CB -0.094 38.477 38.460 0.186 0.000 0.999 52 Y HN 0.079 nan 8.280 nan 0.000 0.541 53 L N 0.315 121.656 121.223 0.195 0.000 2.610 53 L HA -0.078 4.257 4.340 -0.010 0.000 0.232 53 L C 0.523 177.415 176.870 0.036 0.000 1.149 53 L CA 0.363 55.264 54.840 0.101 0.000 0.872 53 L CB -0.694 41.417 42.059 0.087 0.000 0.992 53 L HN 0.333 nan 8.230 nan 0.000 0.447 54 N N 1.044 119.739 118.700 -0.009 0.000 2.714 54 N HA -0.177 4.558 4.740 -0.010 0.000 0.252 54 N C -0.778 174.716 175.510 -0.027 0.000 1.014 54 N CA 0.941 53.955 53.050 -0.059 0.000 0.735 54 N CB -0.735 37.713 38.487 -0.065 0.000 0.924 54 N HN 0.223 nan 8.380 nan 0.000 0.540 55 T N 0.811 115.362 114.554 -0.005 0.000 2.921 55 T HA 0.451 4.795 4.350 -0.010 0.000 0.297 55 T C -2.694 172.018 174.700 0.021 0.000 1.013 55 T CA -1.045 61.057 62.100 0.004 0.000 0.990 55 T CB 2.168 71.039 68.868 0.005 0.000 1.023 55 T HN -0.095 nan 8.240 nan 0.000 0.447 56 P HA 0.102 nan 4.420 nan 0.000 0.262 56 P C 1.011 178.350 177.300 0.065 0.000 1.182 56 P CA -0.168 62.954 63.100 0.037 0.000 0.761 56 P CB 0.539 32.256 31.700 0.029 0.000 0.795 57 L N 3.545 124.827 121.223 0.098 0.000 2.081 57 L HA -0.262 4.073 4.340 -0.010 0.000 0.212 57 L C 1.611 178.588 176.870 0.178 0.000 1.080 57 L CA 1.941 56.882 54.840 0.169 0.000 0.754 57 L CB -0.192 41.969 42.059 0.170 0.000 0.893 57 L HN 0.345 nan 8.230 nan 0.000 0.433 58 E N -0.413 119.862 120.200 0.125 0.000 2.418 58 E HA -0.160 4.185 4.350 -0.010 0.000 0.197 58 E C 1.485 178.130 176.600 0.075 0.000 1.026 58 E CA 0.841 57.314 56.400 0.121 0.000 0.862 58 E CB -0.064 29.698 29.700 0.105 0.000 0.799 58 E HN 0.512 nan 8.360 nan 0.000 0.518 59 D N -0.162 120.263 120.400 0.041 0.000 2.269 59 D HA -0.038 4.596 4.640 -0.010 0.000 0.208 59 D C 1.546 177.813 176.300 -0.055 0.000 0.963 59 D CA 0.770 54.770 54.000 -0.001 0.000 0.864 59 D CB 0.172 40.969 40.800 -0.006 0.000 0.936 59 D HN 0.286 nan 8.370 nan 0.000 0.505 60 I N -1.428 119.091 120.570 -0.086 0.000 2.810 60 I HA 0.016 4.181 4.170 -0.010 0.000 0.262 60 I C -0.008 175.794 176.117 -0.526 0.000 1.131 60 I CA 0.386 61.487 61.300 -0.332 0.000 1.453 60 I CB 0.283 38.035 38.000 -0.415 0.000 1.161 60 I HN -0.232 nan 8.210 nan 0.000 0.444 61 F N 2.072 122.052 119.950 0.049 0.000 2.445 61 F HA 0.428 4.952 4.527 -0.004 0.000 0.348 61 F C -0.296 175.553 175.800 0.083 0.000 1.125 61 F CA -0.627 57.410 58.000 0.061 0.000 0.983 61 F CB 1.156 40.194 39.000 0.063 0.000 1.198 61 F HN -0.100 nan 8.300 nan 0.000 0.436 62 Q N 3.114 123.042 119.800 0.213 0.000 2.394 62 Q HA 0.142 4.476 4.340 -0.010 0.000 0.259 62 Q C -1.089 175.045 176.000 0.222 0.000 1.021 62 Q CA -0.839 55.070 55.803 0.176 0.000 0.805 62 Q CB 1.845 30.632 28.738 0.081 0.000 1.226 62 Q HN 0.660 nan 8.270 nan 0.000 0.476 63 W N 3.950 125.294 121.300 0.072 0.000 2.251 63 W HA 0.025 4.680 4.660 -0.007 0.000 0.327 63 W C -0.390 176.151 176.519 0.037 0.000 1.361 63 W CA 0.036 57.412 57.345 0.053 0.000 1.234 63 W CB 0.791 30.277 29.460 0.044 0.000 1.212 63 W HN 0.392 nan 8.180 nan 0.000 0.557 64 Q N 7.712 127.183 119.800 -0.549 0.000 2.337 64 Q HA 0.236 4.570 4.340 -0.010 0.000 0.255 64 Q C -2.048 173.223 176.000 -1.215 0.000 0.997 64 Q CA -2.113 53.330 55.803 -0.601 0.000 0.925 64 Q CB 0.491 29.032 28.738 -0.330 0.000 1.212 64 Q HN 0.270 nan 8.270 nan 0.000 0.436 65 P HA 0.045 nan 4.420 nan 0.000 0.267 65 P C -0.266 176.600 177.300 -0.723 0.000 1.205 65 P CA 0.347 62.640 63.100 -1.346 0.000 0.765 65 P CB 0.816 32.190 31.700 -0.545 0.000 0.828 66 E N 0.000 119.886 120.200 -0.524 0.000 2.725 66 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 66 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 66 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440