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 2ahm_1_B DATA FIRST_RESID 3 DATA SEQUENCE LGSSKMSDVK CTSVVLLSVL QQLRVESSSK LWAQCVQLHN DILLAKDTTE DATA SEQUENCE AFEKMVSLLS VLLSMQGAVD INRLCEE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 176.877 176.870 0.012 0.000 0.000 3 L CA 0.000 54.845 54.840 0.008 0.000 0.000 3 L CB 0.000 42.064 42.059 0.008 0.000 0.000 4 G N 0.416 109.223 108.800 0.012 0.000 3.064 4 G HA2 0.197 4.157 3.960 0.000 0.000 0.286 4 G HA3 0.197 4.157 3.960 0.000 0.000 0.286 4 G C 0.775 175.683 174.900 0.013 0.000 0.834 4 G CA 0.093 45.202 45.100 0.015 0.000 1.856 4 G HN 0.590 nan 8.290 nan 0.000 0.559 5 S N 1.423 117.132 115.700 0.015 0.000 2.954 5 S HA 0.166 4.636 4.470 0.000 0.000 0.234 5 S C 1.190 175.797 174.600 0.011 0.000 0.978 5 S CA 0.633 58.840 58.200 0.012 0.000 1.045 5 S CB -0.657 62.550 63.200 0.012 0.000 0.807 5 S HN 1.018 nan 8.310 nan 0.000 0.508 6 S N 0.611 116.318 115.700 0.012 0.000 3.590 6 S HA -0.100 4.370 4.470 0.000 0.000 0.527 6 S C 0.873 175.480 174.600 0.011 0.000 0.745 6 S CA 0.185 58.390 58.200 0.008 0.000 1.392 6 S CB -0.797 62.401 63.200 -0.003 0.000 0.906 6 S HN 0.544 nan 8.310 nan 0.000 0.760 7 K N 3.129 123.547 120.400 0.029 0.000 2.167 7 K HA 0.106 4.426 4.320 0.000 0.000 0.203 7 K C 2.169 178.757 176.600 -0.019 0.000 1.052 7 K CA 0.954 57.270 56.287 0.048 0.000 0.956 7 K CB -0.239 32.342 32.500 0.135 0.000 0.735 7 K HN 0.682 nan 8.250 nan 0.000 0.451 8 M N 0.569 120.148 119.600 -0.035 0.000 2.088 8 M HA -0.217 4.263 4.480 0.000 0.000 0.256 8 M C 2.295 178.529 176.300 -0.109 0.000 1.071 8 M CA 1.569 56.812 55.300 -0.095 0.000 1.097 8 M CB -0.986 31.578 32.600 -0.060 0.000 1.315 8 M HN 0.080 nan 8.290 nan 0.000 0.406 9 S N 0.251 115.912 115.700 -0.065 0.000 2.370 9 S HA -0.181 4.289 4.470 0.000 0.000 0.226 9 S C 1.434 175.995 174.600 -0.064 0.000 1.033 9 S CA 1.753 59.918 58.200 -0.058 0.000 1.011 9 S CB -0.290 62.890 63.200 -0.033 0.000 0.852 9 S HN 0.442 nan 8.310 nan 0.000 0.457 10 D N 0.590 120.957 120.400 -0.055 0.000 2.117 10 D HA -0.063 4.577 4.640 0.000 0.000 0.198 10 D C 2.160 178.406 176.300 -0.090 0.000 0.982 10 D CA 1.240 55.213 54.000 -0.045 0.000 0.828 10 D CB -0.467 40.330 40.800 -0.005 0.000 0.967 10 D HN 0.345 nan 8.370 nan 0.000 0.464 11 V N 1.684 121.489 119.914 -0.181 0.000 2.255 11 V HA -0.263 3.857 4.120 0.000 0.000 0.247 11 V C 2.411 178.380 176.094 -0.209 0.000 1.051 11 V CA 1.672 63.792 62.300 -0.300 0.000 1.018 11 V CB -0.430 31.044 31.823 -0.582 0.000 0.641 11 V HN 0.153 nan 8.190 nan 0.000 0.445 12 K N -0.691 119.599 120.400 -0.183 0.000 2.026 12 K HA -0.230 4.090 4.320 0.000 0.000 0.208 12 K C 2.325 178.856 176.600 -0.114 0.000 1.048 12 K CA 1.795 57.986 56.287 -0.160 0.000 0.929 12 K CB -0.713 31.704 32.500 -0.138 0.000 0.713 12 K HN 0.541 nan 8.250 nan 0.000 0.439 13 C N 1.235 120.488 119.300 -0.078 0.000 2.429 13 C HA -0.128 4.332 4.460 0.000 0.000 0.277 13 C C 2.658 177.635 174.990 -0.022 0.000 1.262 13 C CA 1.458 60.452 59.018 -0.039 0.000 1.733 13 C CB -0.974 26.751 27.740 -0.025 0.000 2.010 13 C HN 0.481 nan 8.230 nan 0.000 0.483 14 T N 0.664 115.198 114.554 -0.034 0.000 2.821 14 T HA -0.137 4.213 4.350 0.000 0.000 0.267 14 T C 1.992 176.693 174.700 0.001 0.000 1.046 14 T CA 1.839 63.933 62.100 -0.010 0.000 1.139 14 T CB -0.453 68.408 68.868 -0.012 0.000 0.871 14 T HN 0.840 nan 8.240 nan 0.000 0.454 15 S N 1.443 117.124 115.700 -0.032 0.000 2.382 15 S HA -0.098 4.372 4.470 0.000 0.000 0.228 15 S C 2.145 176.808 174.600 0.105 0.000 1.027 15 S CA 0.948 59.145 58.200 -0.004 0.000 0.991 15 S CB -0.955 62.183 63.200 -0.103 0.000 0.823 15 S HN 0.310 nan 8.310 nan 0.000 0.469 16 V N 1.778 121.743 119.914 0.085 0.000 2.343 16 V HA -0.125 3.995 4.120 0.000 0.000 0.247 16 V C 2.690 178.860 176.094 0.127 0.000 1.051 16 V CA 1.676 64.084 62.300 0.181 0.000 1.036 16 V CB -0.805 31.088 31.823 0.117 0.000 0.654 16 V HN 0.486 nan 8.190 nan 0.000 0.451 17 V N -0.195 119.765 119.914 0.078 0.000 2.427 17 V HA -0.210 3.910 4.120 0.000 0.000 0.248 17 V C 2.365 178.501 176.094 0.071 0.000 1.051 17 V CA 1.823 64.160 62.300 0.062 0.000 1.048 17 V CB -0.647 31.202 31.823 0.042 0.000 0.666 17 V HN 0.511 nan 8.190 nan 0.000 0.456 18 L N -0.316 120.952 121.223 0.075 0.000 2.046 18 L HA -0.127 4.213 4.340 0.000 0.000 0.208 18 L C 2.184 179.114 176.870 0.101 0.000 1.077 18 L CA 1.775 56.661 54.840 0.077 0.000 0.747 18 L CB -0.720 41.380 42.059 0.067 0.000 0.896 18 L HN 0.187 nan 8.230 nan 0.000 0.432 19 L N -1.118 120.177 121.223 0.121 0.000 2.046 19 L HA -0.229 4.111 4.340 0.000 0.000 0.208 19 L C 2.420 179.396 176.870 0.177 0.000 1.077 19 L CA 1.811 56.726 54.840 0.126 0.000 0.747 19 L CB -0.386 41.680 42.059 0.011 0.000 0.896 19 L HN 0.370 nan 8.230 nan 0.000 0.432 20 S N -0.845 114.928 115.700 0.121 0.000 2.382 20 S HA -0.147 4.323 4.470 0.000 0.000 0.228 20 S C 1.909 176.554 174.600 0.074 0.000 1.027 20 S CA 1.084 59.341 58.200 0.094 0.000 0.991 20 S CB -0.208 63.031 63.200 0.065 0.000 0.823 20 S HN 0.242 nan 8.310 nan 0.000 0.469 21 V N 1.784 121.742 119.914 0.073 0.000 2.358 21 V HA -0.108 4.012 4.120 0.000 0.000 0.246 21 V C 2.230 178.362 176.094 0.064 0.000 1.047 21 V CA 1.219 63.552 62.300 0.056 0.000 1.035 21 V CB -0.603 31.252 31.823 0.052 0.000 0.658 21 V HN 0.324 nan 8.190 nan 0.000 0.452 22 L N -0.298 120.991 121.223 0.109 0.000 2.046 22 L HA -0.196 4.144 4.340 0.000 0.000 0.208 22 L C 2.472 179.395 176.870 0.089 0.000 1.077 22 L CA 1.918 56.843 54.840 0.141 0.000 0.747 22 L CB -1.179 41.033 42.059 0.255 0.000 0.896 22 L HN 0.418 nan 8.230 nan 0.000 0.432 23 Q N -1.185 118.661 119.800 0.077 0.000 2.119 23 Q HA -0.269 4.071 4.340 0.000 0.000 0.201 23 Q C 2.196 178.132 176.000 -0.106 0.000 0.972 23 Q CA 1.518 57.242 55.803 -0.132 0.000 0.847 23 Q CB 0.052 28.741 28.738 -0.082 0.000 0.903 23 Q HN 0.422 nan 8.270 nan 0.000 0.433 24 Q N 0.162 119.942 119.800 -0.034 0.000 2.224 24 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 24 Q C 1.077 177.058 176.000 -0.032 0.000 0.970 24 Q CA 1.074 56.859 55.803 -0.031 0.000 0.865 24 Q CB 0.083 28.819 28.738 -0.005 0.000 0.922 24 Q HN 0.440 nan 8.270 nan 0.000 0.445 25 L N 0.441 121.651 121.223 -0.021 0.000 2.688 25 L HA 0.204 4.544 4.340 0.000 0.000 0.234 25 L C -0.062 176.785 176.870 -0.037 0.000 1.192 25 L CA -0.172 54.658 54.840 -0.016 0.000 0.984 25 L CB 0.020 42.084 42.059 0.009 0.000 1.232 25 L HN 0.189 nan 8.230 nan 0.000 0.465 26 R N -1.772 118.681 120.500 -0.078 0.000 3.770 26 R HA -0.162 4.178 4.340 0.000 0.000 0.305 26 R C 1.184 177.417 176.300 -0.112 0.000 1.184 26 R CA 0.581 56.616 56.100 -0.108 0.000 0.823 26 R CB -2.695 27.562 30.300 -0.071 0.000 1.285 26 R HN 0.212 nan 8.270 nan 0.000 0.499 27 V N 0.602 120.455 119.914 -0.102 0.000 2.392 27 V HA -0.256 3.864 4.120 0.000 0.000 0.249 27 V C 2.323 178.357 176.094 -0.100 0.000 1.059 27 V CA 2.343 64.629 62.300 -0.024 0.000 1.051 27 V CB -0.244 31.663 31.823 0.139 0.000 0.658 27 V HN 0.423 nan 8.190 nan 0.000 0.455 28 E N 0.784 120.730 120.200 -0.425 0.000 2.253 28 E HA -0.251 4.099 4.350 0.000 0.000 0.202 28 E C 1.994 178.453 176.600 -0.235 0.000 1.014 28 E CA 1.588 57.627 56.400 -0.603 0.000 0.823 28 E CB -0.313 28.871 29.700 -0.860 0.000 0.736 28 E HN 0.766 nan 8.360 nan 0.000 0.478 29 S N -0.201 115.407 115.700 -0.153 0.000 2.805 29 S HA 0.019 4.489 4.470 0.000 0.000 0.230 29 S C 0.552 175.139 174.600 -0.022 0.000 0.968 29 S CA 0.015 58.168 58.200 -0.078 0.000 0.976 29 S CB 0.213 63.374 63.200 -0.065 0.000 0.787 29 S HN -0.083 nan 8.310 nan 0.000 0.533 30 S N 0.940 116.648 115.700 0.013 0.000 2.204 30 S HA 0.355 4.825 4.470 0.000 0.000 0.147 30 S C 0.877 175.547 174.600 0.116 0.000 1.711 30 S CA -0.682 57.553 58.200 0.058 0.000 1.274 30 S CB 0.916 64.156 63.200 0.067 0.000 1.257 30 S HN 0.364 nan 8.310 nan 0.000 0.404 31 S N 2.763 118.522 115.700 0.099 0.000 2.406 31 S HA -0.317 4.153 4.470 0.000 0.000 0.242 31 S C 2.042 176.729 174.600 0.145 0.000 1.079 31 S CA 2.073 60.357 58.200 0.140 0.000 1.133 31 S CB -0.243 63.007 63.200 0.084 0.000 1.005 31 S HN 0.757 nan 8.310 nan 0.000 0.443 32 K N 0.508 120.963 120.400 0.092 0.000 2.026 32 K HA -0.116 4.204 4.320 0.000 0.000 0.208 32 K C 2.202 178.845 176.600 0.072 0.000 1.048 32 K CA 1.455 57.782 56.287 0.067 0.000 0.929 32 K CB -0.320 32.207 32.500 0.045 0.000 0.713 32 K HN 0.272 nan 8.250 nan 0.000 0.439 33 L N 0.794 122.075 121.223 0.096 0.000 2.093 33 L HA -0.142 4.198 4.340 0.000 0.000 0.208 33 L C 2.076 179.026 176.870 0.133 0.000 1.085 33 L CA 1.654 56.552 54.840 0.097 0.000 0.755 33 L CB -0.661 41.462 42.059 0.105 0.000 0.904 33 L HN 0.453 nan 8.230 nan 0.000 0.435 34 W N 0.230 121.527 121.300 -0.005 0.000 2.358 34 W HA -0.220 4.440 4.660 0.000 0.000 0.303 34 W C 2.147 178.659 176.519 -0.011 0.000 1.208 34 W CA 1.573 58.911 57.345 -0.011 0.000 1.274 34 W CB -0.093 29.358 29.460 -0.016 0.000 1.138 34 W HN 0.362 nan 8.180 nan 0.000 0.515 35 A N 0.756 123.534 122.820 -0.071 0.000 1.902 35 A HA -0.278 4.042 4.320 0.000 0.000 0.217 35 A C 1.890 179.355 177.584 -0.199 0.000 1.181 35 A CA 1.929 53.866 52.037 -0.167 0.000 0.623 35 A CB -1.033 17.948 19.000 -0.031 0.000 0.818 35 A HN 0.518 nan 8.150 nan 0.000 0.443 36 Q N -1.082 118.647 119.800 -0.119 0.000 2.084 36 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 36 Q C 2.332 178.242 176.000 -0.149 0.000 0.978 36 Q CA 1.712 57.456 55.803 -0.097 0.000 0.844 36 Q CB -0.421 28.293 28.738 -0.040 0.000 0.898 36 Q HN 0.775 nan 8.270 nan 0.000 0.426 37 C N -0.430 118.738 119.300 -0.220 0.000 2.432 37 C HA -0.095 4.365 4.460 0.000 0.000 0.277 37 C C 2.670 177.436 174.990 -0.373 0.000 1.249 37 C CA 0.395 59.251 59.018 -0.269 0.000 1.725 37 C CB -0.821 26.733 27.740 -0.310 0.000 2.028 37 C HN 0.344 nan 8.230 nan 0.000 0.477 38 V N 0.543 120.083 119.914 -0.623 0.000 2.332 38 V HA -0.257 3.863 4.120 0.000 0.000 0.248 38 V C 2.586 178.555 176.094 -0.208 0.000 1.055 38 V CA 2.195 64.181 62.300 -0.523 0.000 1.038 38 V CB -0.778 30.692 31.823 -0.588 0.000 0.651 38 V HN 0.484 nan 8.190 nan 0.000 0.450 39 Q N -0.557 119.135 119.800 -0.179 0.000 2.084 39 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 39 Q C 2.008 177.973 176.000 -0.057 0.000 0.978 39 Q CA 1.654 57.402 55.803 -0.091 0.000 0.844 39 Q CB -0.416 28.273 28.738 -0.081 0.000 0.898 39 Q HN 0.401 nan 8.270 nan 0.000 0.426 40 L N 0.272 121.457 121.223 -0.063 0.000 2.017 40 L HA -0.193 4.147 4.340 0.000 0.000 0.208 40 L C 2.467 179.326 176.870 -0.017 0.000 1.073 40 L CA 2.094 56.912 54.840 -0.037 0.000 0.745 40 L CB -1.783 40.256 42.059 -0.034 0.000 0.894 40 L HN 0.522 nan 8.230 nan 0.000 0.432 41 H N 0.307 119.303 119.070 -0.123 0.000 2.387 41 H HA -0.157 4.399 4.556 0.000 0.000 0.299 41 H C 1.770 177.043 175.328 -0.092 0.000 1.099 41 H CA 1.819 57.802 56.048 -0.108 0.000 1.315 41 H CB 0.214 29.896 29.762 -0.133 0.000 1.380 41 H HN 0.305 nan 8.280 nan 0.000 0.513 42 N N 0.883 119.625 118.700 0.070 0.000 2.171 42 N HA -0.105 4.635 4.740 0.000 0.000 0.184 42 N C 1.570 177.033 175.510 -0.078 0.000 1.021 42 N CA 1.105 54.155 53.050 0.001 0.000 0.854 42 N CB -0.369 38.138 38.487 0.034 0.000 0.994 42 N HN 0.434 nan 8.380 nan 0.000 0.426 43 D N 0.811 121.172 120.400 -0.065 0.000 2.117 43 D HA -0.074 4.566 4.640 0.000 0.000 0.197 43 D C 2.055 178.298 176.300 -0.095 0.000 0.987 43 D CA 0.590 54.551 54.000 -0.066 0.000 0.829 43 D CB -0.181 40.590 40.800 -0.049 0.000 0.961 43 D HN 0.299 nan 8.370 nan 0.000 0.460 44 I N 0.762 121.254 120.570 -0.130 0.000 2.142 44 I HA -0.228 3.942 4.170 0.000 0.000 0.240 44 I C 2.264 178.272 176.117 -0.182 0.000 1.078 44 I CA 0.589 61.793 61.300 -0.161 0.000 1.343 44 I CB -0.150 37.734 38.000 -0.194 0.000 1.046 44 I HN 0.018 nan 8.210 nan 0.000 0.405 45 L N 0.440 121.521 121.223 -0.236 0.000 2.353 45 L HA -0.127 4.213 4.340 0.000 0.000 0.220 45 L C 1.986 178.781 176.870 -0.125 0.000 1.133 45 L CA 1.744 56.461 54.840 -0.205 0.000 0.798 45 L CB -0.667 41.240 42.059 -0.254 0.000 0.922 45 L HN 0.390 nan 8.230 nan 0.000 0.445 46 L N -1.315 119.846 121.223 -0.103 0.000 2.766 46 L HA 0.276 4.616 4.340 0.000 0.000 0.242 46 L C 1.118 177.952 176.870 -0.061 0.000 1.136 46 L CA -0.380 54.418 54.840 -0.069 0.000 0.933 46 L CB 0.053 42.081 42.059 -0.053 0.000 1.241 46 L HN 0.005 nan 8.230 nan 0.000 0.522 47 A N 0.757 123.532 122.820 -0.074 0.000 2.531 47 A HA -0.002 4.318 4.320 0.000 0.000 0.236 47 A C 1.217 178.771 177.584 -0.050 0.000 1.062 47 A CA 0.409 52.409 52.037 -0.062 0.000 0.760 47 A CB 0.388 19.342 19.000 -0.078 0.000 0.995 47 A HN 0.299 nan 8.150 nan 0.000 0.501 48 K N 0.219 120.598 120.400 -0.035 0.000 2.365 48 K HA 0.026 4.346 4.320 0.000 0.000 0.195 48 K C -0.196 176.393 176.600 -0.019 0.000 1.079 48 K CA 0.272 56.544 56.287 -0.026 0.000 0.979 48 K CB 0.318 32.807 32.500 -0.019 0.000 0.929 48 K HN 0.841 nan 8.250 nan 0.000 0.523 49 D N 0.024 120.415 120.400 -0.015 0.000 2.308 49 D HA 0.083 4.724 4.640 0.000 0.000 0.242 49 D C 0.225 176.528 176.300 0.005 0.000 1.059 49 D CA -0.081 53.919 54.000 0.000 0.000 0.830 49 D CB 2.151 42.955 40.800 0.008 0.000 1.161 49 D HN -0.033 nan 8.370 nan 0.000 0.494 50 T N 2.312 116.879 114.554 0.023 0.000 2.778 50 T HA -0.131 4.219 4.350 0.000 0.000 0.269 50 T C 1.711 176.493 174.700 0.137 0.000 1.050 50 T CA 1.556 63.686 62.100 0.050 0.000 1.137 50 T CB 0.003 68.933 68.868 0.105 0.000 0.860 50 T HN 0.482 nan 8.240 nan 0.000 0.468 51 T N 1.590 116.218 114.554 0.123 0.000 2.708 51 T HA -0.122 4.228 4.350 0.000 0.000 0.266 51 T C 1.938 176.707 174.700 0.115 0.000 1.037 51 T CA 1.481 63.665 62.100 0.141 0.000 1.146 51 T CB -0.254 68.659 68.868 0.075 0.000 0.865 51 T HN 0.632 nan 8.240 nan 0.000 0.435 52 E N 1.195 121.427 120.200 0.053 0.000 2.077 52 E HA -0.144 4.206 4.350 0.000 0.000 0.193 52 E C 2.372 178.974 176.600 0.003 0.000 0.989 52 E CA 1.101 57.516 56.400 0.024 0.000 0.800 52 E CB -0.255 29.445 29.700 -0.000 0.000 0.746 52 E HN 0.464 nan 8.360 nan 0.000 0.452 53 A N 0.446 123.242 122.820 -0.040 0.000 1.877 53 A HA -0.149 4.171 4.320 0.000 0.000 0.216 53 A C 1.925 179.430 177.584 -0.132 0.000 1.186 53 A CA 1.353 53.310 52.037 -0.135 0.000 0.620 53 A CB -0.906 17.948 19.000 -0.244 0.000 0.822 53 A HN 0.378 nan 8.150 nan 0.000 0.443 54 F N 0.301 120.239 119.950 -0.019 0.000 2.146 54 F HA -0.097 4.430 4.527 0.000 0.000 0.298 54 F C 2.435 178.228 175.800 -0.012 0.000 1.096 54 F CA 1.624 59.616 58.000 -0.014 0.000 1.275 54 F CB -0.478 38.516 39.000 -0.011 0.000 1.008 54 F HN 0.336 nan 8.300 nan 0.000 0.480 55 E N -0.106 120.198 120.200 0.172 0.000 2.038 55 E HA -0.257 4.093 4.350 0.000 0.000 0.195 55 E C 2.133 178.769 176.600 0.059 0.000 1.000 55 E CA 1.423 57.880 56.400 0.094 0.000 0.803 55 E CB -0.160 29.576 29.700 0.059 0.000 0.750 55 E HN 0.119 nan 8.360 nan 0.000 0.448 56 K N 0.504 120.922 120.400 0.029 0.000 2.063 56 K HA -0.169 4.151 4.320 0.000 0.000 0.208 56 K C 1.931 178.535 176.600 0.007 0.000 1.048 56 K CA 1.210 57.498 56.287 0.002 0.000 0.928 56 K CB -0.252 32.231 32.500 -0.028 0.000 0.713 56 K HN 0.046 nan 8.250 nan 0.000 0.442 57 M N -0.092 119.514 119.600 0.010 0.000 2.159 57 M HA -0.118 4.362 4.480 0.000 0.000 0.263 57 M C 1.555 177.890 176.300 0.058 0.000 1.063 57 M CA 1.421 56.733 55.300 0.020 0.000 1.110 57 M CB -0.152 32.454 32.600 0.010 0.000 1.374 57 M HN -0.047 nan 8.290 nan 0.000 0.411 58 V N -0.556 119.406 119.914 0.080 0.000 2.295 58 V HA -0.267 3.853 4.120 0.000 0.000 0.246 58 V C 2.341 178.461 176.094 0.042 0.000 1.049 58 V CA 2.116 64.457 62.300 0.067 0.000 1.024 58 V CB -1.085 30.776 31.823 0.064 0.000 0.648 58 V HN 0.548 nan 8.190 nan 0.000 0.447 59 S N -0.041 115.678 115.700 0.032 0.000 2.356 59 S HA -0.190 4.280 4.470 0.000 0.000 0.223 59 S C 1.881 176.493 174.600 0.020 0.000 1.032 59 S CA 1.774 59.987 58.200 0.021 0.000 1.005 59 S CB -0.454 62.752 63.200 0.011 0.000 0.867 59 S HN 0.416 nan 8.310 nan 0.000 0.449 60 L N 1.373 122.607 121.223 0.018 0.000 2.083 60 L HA 0.039 4.379 4.340 0.000 0.000 0.209 60 L C 2.026 178.916 176.870 0.033 0.000 1.083 60 L CA 1.327 56.179 54.840 0.019 0.000 0.752 60 L CB -0.634 41.435 42.059 0.016 0.000 0.899 60 L HN 0.282 nan 8.230 nan 0.000 0.433 61 L N -0.833 120.414 121.223 0.039 0.000 2.141 61 L HA -0.123 4.217 4.340 0.000 0.000 0.209 61 L C 2.692 179.586 176.870 0.039 0.000 1.094 61 L CA 1.903 56.769 54.840 0.043 0.000 0.763 61 L CB -0.832 41.257 42.059 0.050 0.000 0.908 61 L HN 0.541 nan 8.230 nan 0.000 0.437 62 S N -1.801 113.920 115.700 0.034 0.000 2.419 62 S HA -0.159 4.312 4.470 0.000 0.000 0.235 62 S C 1.874 176.493 174.600 0.032 0.000 1.019 62 S CA 1.342 59.560 58.200 0.030 0.000 0.982 62 S CB -1.146 62.069 63.200 0.025 0.000 0.789 62 S HN 0.266 nan 8.310 nan 0.000 0.490 63 V N 1.540 121.476 119.914 0.036 0.000 2.358 63 V HA -0.077 4.043 4.120 0.000 0.000 0.246 63 V C 2.480 178.602 176.094 0.047 0.000 1.047 63 V CA 1.709 64.034 62.300 0.043 0.000 1.035 63 V CB -0.894 30.960 31.823 0.051 0.000 0.658 63 V HN 0.509 nan 8.190 nan 0.000 0.452 64 L N -0.300 120.953 121.223 0.049 0.000 2.056 64 L HA -0.089 4.251 4.340 0.000 0.000 0.207 64 L C 2.201 179.093 176.870 0.037 0.000 1.078 64 L CA 1.795 56.663 54.840 0.047 0.000 0.749 64 L CB -0.480 41.608 42.059 0.049 0.000 0.901 64 L HN 0.188 nan 8.230 nan 0.000 0.433 65 L N -1.168 120.075 121.223 0.033 0.000 2.079 65 L HA -0.213 4.127 4.340 0.000 0.000 0.210 65 L C 2.721 179.606 176.870 0.024 0.000 1.081 65 L CA 1.504 56.361 54.840 0.027 0.000 0.752 65 L CB -0.924 41.150 42.059 0.025 0.000 0.896 65 L HN 0.385 nan 8.230 nan 0.000 0.433 66 S N -0.189 115.526 115.700 0.026 0.000 2.368 66 S HA -0.189 4.281 4.470 0.000 0.000 0.225 66 S C 2.049 176.663 174.600 0.023 0.000 1.030 66 S CA 1.370 59.584 58.200 0.024 0.000 0.999 66 S CB -0.072 63.143 63.200 0.025 0.000 0.844 66 S HN 0.273 nan 8.310 nan 0.000 0.459 67 M N 0.638 120.255 119.600 0.028 0.000 2.099 67 M HA -0.073 4.407 4.480 0.000 0.000 0.262 67 M C 2.587 178.900 176.300 0.021 0.000 1.067 67 M CA 1.183 56.498 55.300 0.026 0.000 1.124 67 M CB -0.412 32.208 32.600 0.032 0.000 1.353 67 M HN 0.307 nan 8.290 nan 0.000 0.410 68 Q N 0.386 120.199 119.800 0.022 0.000 2.030 68 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 68 Q C 0.919 176.928 176.000 0.015 0.000 0.986 68 Q CA 1.501 57.315 55.803 0.018 0.000 0.843 68 Q CB -0.562 28.188 28.738 0.019 0.000 0.904 68 Q HN 0.617 nan 8.270 nan 0.000 0.420 69 G N -1.013 107.796 108.800 0.015 0.000 2.719 69 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 69 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 69 G C 0.636 175.543 174.900 0.011 0.000 1.201 69 G CA 0.329 45.436 45.100 0.013 0.000 0.768 69 G HN 0.383 nan 8.290 nan 0.000 0.629 70 A N 0.861 123.687 122.820 0.010 0.000 1.929 70 A HA -0.031 4.289 4.320 0.000 0.000 0.221 70 A C 3.022 180.611 177.584 0.008 0.000 1.211 70 A CA 4.490 56.533 52.037 0.009 0.000 0.657 70 A CB -1.043 17.962 19.000 0.008 0.000 0.827 70 A HN 2.432 nan 8.150 nan 0.000 0.462 71 V N -1.610 118.308 119.914 0.008 0.000 2.233 71 V HA -0.271 3.849 4.120 0.000 0.000 0.247 71 V C 1.940 178.038 176.094 0.008 0.000 1.050 71 V CA 2.439 64.743 62.300 0.007 0.000 1.010 71 V CB -1.202 30.624 31.823 0.006 0.000 0.637 71 V HN 0.499 nan 8.190 nan 0.000 0.444 72 D N 0.593 120.998 120.400 0.008 0.000 2.097 72 D HA -0.119 4.521 4.640 0.000 0.000 0.195 72 D C 2.388 178.695 176.300 0.011 0.000 0.989 72 D CA 1.879 55.885 54.000 0.009 0.000 0.827 72 D CB -0.226 40.580 40.800 0.010 0.000 0.966 72 D HN 0.405 nan 8.370 nan 0.000 0.456 73 I N 1.783 122.360 120.570 0.012 0.000 2.185 73 I HA -0.266 3.904 4.170 0.000 0.000 0.246 73 I C 2.083 178.207 176.117 0.012 0.000 1.088 73 I CA 1.074 62.382 61.300 0.013 0.000 1.347 73 I CB -1.055 36.954 38.000 0.014 0.000 1.041 73 I HN 0.056 nan 8.210 nan 0.000 0.415 74 N N 1.314 120.020 118.700 0.010 0.000 2.104 74 N HA -0.209 4.531 4.740 0.000 0.000 0.190 74 N C 1.959 177.474 175.510 0.008 0.000 1.024 74 N CA 1.620 54.675 53.050 0.008 0.000 0.853 74 N CB -0.204 38.288 38.487 0.007 0.000 1.008 74 N HN 0.555 nan 8.380 nan 0.000 0.424 75 R N 0.610 121.115 120.500 0.008 0.000 2.081 75 R HA -0.041 4.299 4.340 0.000 0.000 0.235 75 R C 2.059 178.364 176.300 0.008 0.000 1.131 75 R CA 0.902 57.007 56.100 0.007 0.000 0.960 75 R CB -0.689 29.615 30.300 0.007 0.000 0.856 75 R HN 0.048 nan 8.270 nan 0.000 0.436 76 L N 1.549 122.778 121.223 0.010 0.000 1.971 76 L HA -0.232 4.108 4.340 0.000 0.000 0.215 76 L C 2.692 179.569 176.870 0.011 0.000 1.072 76 L CA 1.842 56.689 54.840 0.011 0.000 0.758 76 L CB -1.382 40.685 42.059 0.014 0.000 0.889 76 L HN 0.470 nan 8.230 nan 0.000 0.433 77 C N -0.192 119.115 119.300 0.011 0.000 2.395 77 C HA -0.179 4.281 4.460 0.000 0.000 0.287 77 C C 1.333 176.328 174.990 0.009 0.000 1.281 77 C CA 0.123 59.147 59.018 0.011 0.000 1.818 77 C CB -1.508 26.238 27.740 0.010 0.000 1.990 77 C HN 0.441 nan 8.230 nan 0.000 0.516 78 E N 1.476 121.681 120.200 0.008 0.000 1.892 78 E HA 0.179 4.529 4.350 0.000 0.000 0.271 78 E C 0.278 176.883 176.600 0.007 0.000 1.146 78 E CA -0.133 56.271 56.400 0.007 0.000 1.096 78 E CB 0.054 29.758 29.700 0.006 0.000 1.155 78 E HN 0.632 nan 8.360 nan 0.000 0.458 79 E N 0.000 120.205 120.200 0.008 0.000 0.000 79 E HA 0.000 4.350 4.350 0.000 0.000 0.000 79 E CA 0.000 56.405 56.400 0.008 0.000 0.000 79 E CB 0.000 29.705 29.700 0.008 0.000 0.000 79 E HN 0.000 nan 8.360 nan 0.000 0.000