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 2psr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLADVFEK KDKNEDKKID FSEFLSLLGD IATDYHKQSH GAAPcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 N N 3.416 122.120 118.700 0.007 0.000 2.441 2 N HA 0.171 4.904 4.740 -0.011 0.000 0.251 2 N C 0.441 175.955 175.510 0.007 0.000 1.242 2 N CA 1.221 54.276 53.050 0.008 0.000 0.898 2 N CB 1.195 39.689 38.487 0.011 0.000 1.100 2 N HN 0.718 nan 8.380 nan 0.000 0.443 3 T N -1.063 113.495 114.554 0.006 0.000 2.726 3 T HA 0.005 4.348 4.350 -0.011 0.000 0.294 3 T C 1.278 175.981 174.700 0.005 0.000 1.013 3 T CA -0.259 61.844 62.100 0.005 0.000 0.996 3 T CB 0.687 69.557 68.868 0.004 0.000 1.016 3 T HN 0.420 nan 8.240 nan 0.000 0.529 4 Q N 0.768 120.570 119.800 0.003 0.000 2.084 4 Q HA -0.025 4.309 4.340 -0.011 0.000 0.202 4 Q C 2.332 178.333 176.000 0.003 0.000 0.978 4 Q CA 2.352 58.156 55.803 0.002 0.000 0.844 4 Q CB -1.146 27.591 28.738 -0.002 0.000 0.898 4 Q HN 0.892 nan 8.270 nan 0.000 0.426 5 A N 0.083 122.904 122.820 0.002 0.000 1.930 5 A HA -0.171 4.143 4.320 -0.011 0.000 0.217 5 A C 1.933 179.522 177.584 0.009 0.000 1.175 5 A CA 1.510 53.548 52.037 0.003 0.000 0.627 5 A CB -0.504 18.495 19.000 -0.000 0.000 0.815 5 A HN 0.558 nan 8.150 nan 0.000 0.443 6 E N -0.369 119.837 120.200 0.011 0.000 2.047 6 E HA -0.165 4.178 4.350 -0.011 0.000 0.191 6 E C 2.324 178.937 176.600 0.022 0.000 0.987 6 E CA 1.073 57.483 56.400 0.016 0.000 0.799 6 E CB -0.174 29.534 29.700 0.014 0.000 0.752 6 E HN 0.522 nan 8.360 nan 0.000 0.449 7 R N 0.432 120.943 120.500 0.019 0.000 2.091 7 R HA -0.104 4.230 4.340 -0.011 0.000 0.238 7 R C 2.569 178.886 176.300 0.028 0.000 1.136 7 R CA 1.278 57.391 56.100 0.022 0.000 0.959 7 R CB -0.302 30.007 30.300 0.016 0.000 0.856 7 R HN 0.008 nan 8.270 nan 0.000 0.437 8 S N 0.660 116.373 115.700 0.022 0.000 2.368 8 S HA -0.056 4.407 4.470 -0.011 0.000 0.225 8 S C 1.935 176.561 174.600 0.043 0.000 1.030 8 S CA 0.927 59.141 58.200 0.025 0.000 0.999 8 S CB -0.056 63.150 63.200 0.010 0.000 0.844 8 S HN 0.210 nan 8.310 nan 0.000 0.459 9 I N 1.107 121.703 120.570 0.043 0.000 2.286 9 I HA -0.117 4.047 4.170 -0.011 0.000 0.245 9 I C 2.023 178.193 176.117 0.088 0.000 1.104 9 I CA 1.198 62.534 61.300 0.061 0.000 1.397 9 I CB -0.689 37.340 38.000 0.049 0.000 1.072 9 I HN 0.288 nan 8.210 nan 0.000 0.417 10 I N 1.105 121.717 120.570 0.069 0.000 2.335 10 I HA -0.215 3.949 4.170 -0.011 0.000 0.251 10 I C 2.648 178.822 176.117 0.094 0.000 1.129 10 I CA 1.470 62.814 61.300 0.075 0.000 1.402 10 I CB -0.764 37.268 38.000 0.053 0.000 1.069 10 I HN 0.237 nan 8.210 nan 0.000 0.424 11 G N 0.672 109.524 108.800 0.088 0.000 2.432 11 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.219 11 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.219 11 G C 1.639 176.630 174.900 0.152 0.000 1.135 11 G CA 0.417 45.575 45.100 0.097 0.000 0.767 11 G HN 0.140 nan 8.290 nan 0.000 0.550 12 M N -0.053 119.660 119.600 0.189 0.000 2.254 12 M HA 0.131 4.604 4.480 -0.011 0.000 0.265 12 M C 2.426 178.973 176.300 0.412 0.000 1.066 12 M CA 0.603 56.093 55.300 0.317 0.000 1.123 12 M CB -0.723 32.033 32.600 0.259 0.000 1.388 12 M HN 0.136 nan 8.290 nan 0.000 0.425 13 I N 1.031 121.770 120.570 0.281 0.000 2.252 13 I HA -0.248 3.916 4.170 -0.011 0.000 0.245 13 I C 1.967 178.138 176.117 0.090 0.000 1.102 13 I CA 1.475 62.878 61.300 0.172 0.000 1.385 13 I CB -0.792 37.234 38.000 0.043 0.000 1.064 13 I HN 0.216 nan 8.210 nan 0.000 0.414 14 D N -0.365 120.119 120.400 0.140 0.000 2.183 14 D HA -0.162 4.471 4.640 -0.011 0.000 0.203 14 D C 2.203 178.592 176.300 0.147 0.000 0.969 14 D CA 0.865 54.953 54.000 0.146 0.000 0.842 14 D CB -0.240 40.628 40.800 0.112 0.000 0.957 14 D HN 0.298 nan 8.370 nan 0.000 0.484 15 M N -0.213 119.503 119.600 0.195 0.000 2.065 15 M HA -0.214 4.260 4.480 -0.011 0.000 0.259 15 M C 2.093 178.558 176.300 0.275 0.000 1.071 15 M CA 1.336 56.788 55.300 0.253 0.000 1.109 15 M CB -0.230 32.571 32.600 0.335 0.000 1.313 15 M HN -0.055 nan 8.290 nan 0.000 0.408 16 F N 0.723 120.677 119.950 0.006 0.000 2.063 16 F HA -0.347 4.174 4.527 -0.009 0.000 0.298 16 F C 1.992 177.751 175.800 -0.068 0.000 1.105 16 F CA 2.512 60.319 58.000 -0.321 0.000 1.215 16 F CB -0.809 37.861 39.000 -0.550 0.000 0.972 16 F HN 0.345 nan 8.300 nan 0.000 0.483 17 H N -1.043 118.031 119.070 0.007 0.000 2.559 17 H HA -0.017 4.533 4.556 -0.010 0.000 0.273 17 H C 1.884 177.104 175.328 -0.181 0.000 1.000 17 H CA 0.287 56.270 56.048 -0.107 0.000 1.195 17 H CB 0.011 29.781 29.762 0.012 0.000 1.368 17 H HN 0.303 nan 8.280 nan 0.000 0.592 18 K N 0.035 120.362 120.400 -0.122 0.000 2.288 18 K HA -0.092 4.221 4.320 -0.011 0.000 0.201 18 K C 0.238 176.456 176.600 -0.637 0.000 1.048 18 K CA 0.971 56.999 56.287 -0.432 0.000 0.956 18 K CB 0.381 32.470 32.500 -0.684 0.000 0.746 18 K HN 0.401 nan 8.250 nan 0.000 0.461 19 Y N -0.236 119.979 120.300 -0.142 0.000 2.527 19 Y HA 0.052 4.596 4.550 -0.011 0.000 0.247 19 Y C 0.708 176.483 175.900 -0.207 0.000 1.138 19 Y CA -0.543 57.468 58.100 -0.148 0.000 1.228 19 Y CB 0.398 38.782 38.460 -0.127 0.000 1.252 19 Y HN -0.105 nan 8.280 nan 0.000 0.531 20 T N -0.409 114.031 114.554 -0.190 0.000 2.860 20 T HA 0.430 4.773 4.350 -0.011 0.000 0.299 20 T C 0.498 175.147 174.700 -0.086 0.000 1.045 20 T CA -0.743 61.231 62.100 -0.208 0.000 1.071 20 T CB 1.592 70.315 68.868 -0.241 0.000 0.985 20 T HN 0.089 nan 8.240 nan 0.000 0.537 21 R N 0.085 120.558 120.500 -0.046 0.000 2.603 21 R HA 0.415 4.749 4.340 -0.011 0.000 0.225 21 R C 1.952 178.239 176.300 -0.021 0.000 1.300 21 R CA -1.047 55.039 56.100 -0.024 0.000 1.075 21 R CB 0.435 30.734 30.300 -0.001 0.000 1.663 21 R HN 0.596 nan 8.270 nan 0.000 0.546 22 R N 1.184 121.676 120.500 -0.014 0.000 2.285 22 R HA -0.089 4.244 4.340 -0.011 0.000 0.213 22 R C 0.570 176.872 176.300 0.003 0.000 1.068 22 R CA 1.257 57.348 56.100 -0.014 0.000 1.004 22 R CB -0.192 30.101 30.300 -0.012 0.000 0.873 22 R HN 0.592 nan 8.270 nan 0.000 0.467 23 D N -0.362 120.051 120.400 0.021 0.000 2.325 23 D HA -0.045 4.589 4.640 -0.011 0.000 0.225 23 D C -0.018 176.326 176.300 0.072 0.000 1.096 23 D CA -0.132 53.894 54.000 0.043 0.000 0.844 23 D CB -0.129 40.702 40.800 0.051 0.000 0.925 23 D HN -0.054 nan 8.370 nan 0.000 0.513 24 D N -0.264 120.173 120.400 0.063 0.000 2.837 24 D HA -0.191 4.442 4.640 -0.011 0.000 0.230 24 D C -0.866 175.552 176.300 0.196 0.000 1.152 24 D CA 0.932 55.013 54.000 0.135 0.000 0.736 24 D CB -0.853 40.058 40.800 0.186 0.000 1.084 24 D HN 0.483 nan 8.370 nan 0.000 0.429 25 K N -0.403 120.056 120.400 0.098 0.000 2.480 25 K HA 0.656 4.970 4.320 -0.011 0.000 0.258 25 K C -0.223 176.389 176.600 0.021 0.000 0.990 25 K CA -1.023 55.346 56.287 0.137 0.000 0.857 25 K CB 1.675 34.276 32.500 0.169 0.000 1.384 25 K HN -0.020 nan 8.250 nan 0.000 0.446 26 I N 2.403 123.005 120.570 0.054 0.000 2.336 26 I HA 0.127 4.290 4.170 -0.011 0.000 0.292 26 I C -0.202 176.024 176.117 0.182 0.000 0.991 26 I CA -0.704 60.627 61.300 0.052 0.000 1.227 26 I CB 1.283 39.301 38.000 0.030 0.000 1.366 26 I HN 0.697 nan 8.210 nan 0.000 0.466 27 D N 5.314 125.795 120.400 0.136 0.000 2.423 27 D HA 0.112 4.745 4.640 -0.011 0.000 0.255 27 D C 0.867 177.208 176.300 0.069 0.000 1.174 27 D CA -0.670 53.410 54.000 0.133 0.000 1.008 27 D CB 0.998 41.820 40.800 0.036 0.000 1.101 27 D HN 0.453 nan 8.370 nan 0.000 0.516 28 K N -0.042 120.175 120.400 -0.305 0.000 2.009 28 K HA -0.111 4.203 4.320 -0.011 0.000 0.210 28 K C -0.934 175.540 176.600 -0.210 0.000 1.049 28 K CA 1.402 57.280 56.287 -0.682 0.000 0.929 28 K CB -1.010 30.748 32.500 -1.236 0.000 0.714 28 K HN 0.287 nan 8.250 nan 0.000 0.440 29 P HA -0.048 nan 4.420 nan 0.000 0.217 29 P C 0.926 178.225 177.300 -0.003 0.000 1.150 29 P CA 1.305 64.369 63.100 -0.060 0.000 0.832 29 P CB 0.091 31.763 31.700 -0.047 0.000 0.787 30 S N -0.580 115.133 115.700 0.021 0.000 2.382 30 S HA -0.121 4.342 4.470 -0.011 0.000 0.228 30 S C 1.769 176.364 174.600 -0.009 0.000 1.027 30 S CA 0.845 59.082 58.200 0.062 0.000 0.991 30 S CB -1.087 62.175 63.200 0.104 0.000 0.823 30 S HN 0.059 nan 8.310 nan 0.000 0.469 31 L N 1.862 123.113 121.223 0.047 0.000 2.027 31 L HA 0.011 4.344 4.340 -0.011 0.000 0.206 31 L C 1.954 178.852 176.870 0.046 0.000 1.074 31 L CA 1.499 56.382 54.840 0.071 0.000 0.745 31 L CB -0.460 41.751 42.059 0.252 0.000 0.898 31 L HN 0.283 nan 8.230 nan 0.000 0.433 32 L N -1.476 119.784 121.223 0.061 0.000 2.083 32 L HA -0.212 4.122 4.340 -0.011 0.000 0.209 32 L C 2.326 179.218 176.870 0.036 0.000 1.083 32 L CA 1.688 56.569 54.840 0.068 0.000 0.752 32 L CB -1.325 40.766 42.059 0.054 0.000 0.899 32 L HN 0.299 nan 8.230 nan 0.000 0.433 33 T N -0.288 114.265 114.554 -0.003 0.000 2.777 33 T HA -0.181 4.162 4.350 -0.011 0.000 0.266 33 T C 1.965 176.599 174.700 -0.110 0.000 1.040 33 T CA 1.064 63.162 62.100 -0.003 0.000 1.141 33 T CB -0.149 68.754 68.868 0.059 0.000 0.868 33 T HN 0.202 nan 8.240 nan 0.000 0.444 34 M N 0.863 120.214 119.600 -0.415 0.000 2.082 34 M HA -0.117 4.356 4.480 -0.011 0.000 0.258 34 M C 2.019 178.260 176.300 -0.099 0.000 1.069 34 M CA 1.825 56.712 55.300 -0.688 0.000 1.102 34 M CB -0.615 31.457 32.600 -0.880 0.000 1.336 34 M HN 0.187 nan 8.290 nan 0.000 0.404 35 M N -0.009 119.626 119.600 0.057 0.000 2.117 35 M HA -0.189 4.285 4.480 -0.011 0.000 0.262 35 M C 1.958 178.384 176.300 0.210 0.000 1.065 35 M CA 1.725 57.172 55.300 0.245 0.000 1.114 35 M CB -1.203 31.534 32.600 0.230 0.000 1.361 35 M HN 0.231 nan 8.290 nan 0.000 0.408 36 K N 0.043 120.518 120.400 0.125 0.000 2.148 36 K HA -0.122 4.192 4.320 -0.011 0.000 0.204 36 K C 1.910 178.565 176.600 0.091 0.000 1.050 36 K CA 1.052 57.406 56.287 0.112 0.000 0.942 36 K CB -0.013 32.537 32.500 0.085 0.000 0.724 36 K HN 0.421 nan 8.250 nan 0.000 0.446 37 E N 0.007 120.251 120.200 0.073 0.000 2.170 37 E HA -0.017 4.327 4.350 -0.011 0.000 0.191 37 E C 1.338 177.945 176.600 0.011 0.000 0.981 37 E CA 0.608 57.048 56.400 0.066 0.000 0.830 37 E CB 0.214 29.990 29.700 0.127 0.000 0.775 37 E HN 0.294 nan 8.360 nan 0.000 0.470 38 N N -0.556 118.113 118.700 -0.052 0.000 2.348 38 N HA 0.048 4.782 4.740 -0.011 0.000 0.183 38 N C -0.026 175.108 175.510 -0.626 0.000 1.094 38 N CA 0.395 53.250 53.050 -0.325 0.000 0.885 38 N CB 0.620 38.862 38.487 -0.408 0.000 1.065 38 N HN 0.038 nan 8.380 nan 0.000 0.472 39 F N 1.144 121.136 119.950 0.071 0.000 2.879 39 F HA 0.369 4.891 4.527 -0.008 0.000 0.354 39 F C -1.583 174.302 175.800 0.142 0.000 1.291 39 F CA -1.626 56.437 58.000 0.105 0.000 1.238 39 F CB 1.062 40.097 39.000 0.057 0.000 1.005 39 F HN -0.095 nan 8.300 nan 0.000 0.508 40 P HA -0.126 nan 4.420 nan 0.000 0.219 40 P C 0.849 178.237 177.300 0.148 0.000 1.150 40 P CA 1.423 64.612 63.100 0.149 0.000 0.814 40 P CB 0.378 32.131 31.700 0.089 0.000 0.787 41 N N -0.647 118.156 118.700 0.172 0.000 2.250 41 N HA -0.095 4.638 4.740 -0.011 0.000 0.181 41 N C 1.750 177.371 175.510 0.187 0.000 1.017 41 N CA 0.590 53.733 53.050 0.155 0.000 0.866 41 N CB -0.873 37.706 38.487 0.155 0.000 0.985 41 N HN 0.104 nan 8.380 nan 0.000 0.429 42 F N 2.578 122.611 119.950 0.139 0.000 2.091 42 F HA -0.124 4.397 4.527 -0.011 0.000 0.299 42 F C 2.149 177.908 175.800 -0.068 0.000 1.103 42 F CA 1.238 59.252 58.000 0.024 0.000 1.228 42 F CB -0.397 38.626 39.000 0.039 0.000 0.984 42 F HN -0.101 nan 8.300 nan 0.000 0.477 43 L N -0.685 120.545 121.223 0.012 0.000 2.046 43 L HA -0.225 4.108 4.340 -0.011 0.000 0.208 43 L C 2.798 179.604 176.870 -0.106 0.000 1.077 43 L CA 1.521 56.309 54.840 -0.088 0.000 0.747 43 L CB -1.068 41.045 42.059 0.090 0.000 0.896 43 L HN 0.285 nan 8.230 nan 0.000 0.432 44 S N -0.051 115.626 115.700 -0.038 0.000 2.359 44 S HA -0.236 4.228 4.470 -0.011 0.000 0.224 44 S C 2.161 176.716 174.600 -0.076 0.000 1.035 44 S CA 1.373 59.554 58.200 -0.031 0.000 1.018 44 S CB -0.140 63.064 63.200 0.007 0.000 0.876 44 S HN 0.427 nan 8.310 nan 0.000 0.448 45 A N 0.471 123.219 122.820 -0.120 0.000 1.883 45 A HA -0.128 4.185 4.320 -0.011 0.000 0.217 45 A C 2.595 180.062 177.584 -0.194 0.000 1.186 45 A CA 1.774 53.721 52.037 -0.150 0.000 0.624 45 A CB -1.559 17.332 19.000 -0.180 0.000 0.822 45 A HN 0.732 nan 8.150 nan 0.000 0.444 46 c N -0.501 117.916 118.600 -0.304 0.000 2.413 46 c HA -0.118 4.446 4.570 -0.011 0.000 0.276 46 c C 2.436 176.459 174.090 -0.112 0.000 1.236 46 c CA 1.134 57.319 56.329 -0.239 0.000 1.735 46 c CB -1.240 41.105 42.510 -0.276 0.000 2.031 46 c HN 0.607 nan 8.230 nan 0.000 0.474 47 D N 0.736 121.086 120.400 -0.084 0.000 2.123 47 D HA -0.131 4.503 4.640 -0.011 0.000 0.196 47 D C 2.106 178.383 176.300 -0.038 0.000 0.992 47 D CA 1.199 55.175 54.000 -0.039 0.000 0.833 47 D CB -0.434 40.354 40.800 -0.021 0.000 0.954 47 D HN 0.590 nan 8.370 nan 0.000 0.455 48 K N 0.384 120.755 120.400 -0.048 0.000 2.280 48 K HA -0.074 4.239 4.320 -0.011 0.000 0.202 48 K C 1.556 178.134 176.600 -0.037 0.000 1.047 48 K CA 0.616 56.881 56.287 -0.036 0.000 0.942 48 K CB 0.168 32.647 32.500 -0.036 0.000 0.739 48 K HN -0.061 nan 8.250 nan 0.000 0.457 49 K N -0.211 120.159 120.400 -0.050 0.000 2.444 49 K HA 0.056 4.369 4.320 -0.011 0.000 0.193 49 K C 0.992 177.572 176.600 -0.033 0.000 1.024 49 K CA 0.567 56.827 56.287 -0.045 0.000 1.077 49 K CB 0.577 33.041 32.500 -0.061 0.000 0.833 49 K HN 0.395 nan 8.250 nan 0.000 0.517 50 G N 1.030 109.814 108.800 -0.028 0.000 2.157 50 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.248 50 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.248 50 G C 0.081 174.971 174.900 -0.016 0.000 0.979 50 G CA 0.479 45.567 45.100 -0.019 0.000 0.650 50 G HN 0.251 nan 8.290 nan 0.000 0.529 51 T N 0.602 115.145 114.554 -0.019 0.000 2.758 51 T HA 0.445 4.789 4.350 -0.011 0.000 0.285 51 T C 0.031 174.739 174.700 0.014 0.000 0.981 51 T CA -0.351 61.746 62.100 -0.006 0.000 0.965 51 T CB 1.148 70.014 68.868 -0.003 0.000 0.927 51 T HN 0.370 nan 8.240 nan 0.000 0.448 52 N N 2.637 121.350 118.700 0.023 0.000 2.500 52 N HA 0.163 4.896 4.740 -0.011 0.000 0.236 52 N C 0.392 175.948 175.510 0.076 0.000 1.022 52 N CA -0.383 52.696 53.050 0.048 0.000 0.935 52 N CB 0.442 38.948 38.487 0.031 0.000 1.147 52 N HN 0.615 nan 8.380 nan 0.000 0.512 53 Y N 3.708 124.002 120.300 -0.010 0.000 2.293 53 Y HA -0.059 4.484 4.550 -0.011 0.000 0.291 53 Y C 1.543 177.472 175.900 0.049 0.000 1.137 53 Y CA 1.394 59.507 58.100 0.021 0.000 1.202 53 Y CB 0.296 38.785 38.460 0.049 0.000 0.990 53 Y HN 0.623 nan 8.280 nan 0.000 0.537 54 L N -1.141 120.188 121.223 0.178 0.000 2.492 54 L HA 0.005 4.339 4.340 -0.011 0.000 0.223 54 L C 2.523 179.428 176.870 0.058 0.000 1.132 54 L CA 0.563 55.480 54.840 0.130 0.000 0.850 54 L CB -0.785 41.353 42.059 0.133 0.000 0.966 54 L HN 0.194 nan 8.230 nan 0.000 0.454 55 A N 1.208 124.044 122.820 0.027 0.000 1.933 55 A HA -0.211 4.102 4.320 -0.011 0.000 0.218 55 A C 1.820 179.405 177.584 0.001 0.000 1.175 55 A CA 2.100 54.143 52.037 0.010 0.000 0.628 55 A CB -0.243 18.757 19.000 -0.001 0.000 0.814 55 A HN 0.598 nan 8.150 nan 0.000 0.444 56 D N -1.921 118.455 120.400 -0.039 0.000 2.520 56 D HA 0.052 4.686 4.640 -0.011 0.000 0.223 56 D C 1.360 177.623 176.300 -0.061 0.000 1.186 56 D CA 0.599 54.575 54.000 -0.041 0.000 0.821 56 D CB -0.581 40.175 40.800 -0.073 0.000 1.072 56 D HN 0.132 nan 8.370 nan 0.000 0.518 57 V N 0.306 120.162 119.914 -0.096 0.000 2.282 57 V HA -0.220 3.893 4.120 -0.011 0.000 0.249 57 V C 2.021 178.126 176.094 0.019 0.000 1.057 57 V CA 1.812 64.050 62.300 -0.102 0.000 1.032 57 V CB -0.756 31.050 31.823 -0.028 0.000 0.645 57 V HN 0.177 nan 8.190 nan 0.000 0.447 58 F N 1.072 121.010 119.950 -0.021 0.000 2.126 58 F HA -0.177 4.347 4.527 -0.004 0.000 0.299 58 F C 2.229 178.025 175.800 -0.006 0.000 1.096 58 F CA 2.445 60.447 58.000 0.004 0.000 1.255 58 F CB -0.157 38.852 39.000 0.014 0.000 0.997 58 F HN 0.257 nan 8.300 nan 0.000 0.479 59 E N 0.166 120.449 120.200 0.139 0.000 2.106 59 E HA -0.145 4.198 4.350 -0.011 0.000 0.192 59 E C 2.075 178.647 176.600 -0.047 0.000 0.984 59 E CA 0.944 57.378 56.400 0.056 0.000 0.806 59 E CB -0.156 29.589 29.700 0.076 0.000 0.750 59 E HN 0.181 nan 8.360 nan 0.000 0.458 60 K N 0.404 120.764 120.400 -0.066 0.000 2.057 60 K HA -0.020 4.293 4.320 -0.011 0.000 0.206 60 K C 1.599 178.132 176.600 -0.112 0.000 1.050 60 K CA 0.915 57.149 56.287 -0.089 0.000 0.935 60 K CB 0.053 32.488 32.500 -0.109 0.000 0.715 60 K HN -0.013 nan 8.250 nan 0.000 0.439 61 K N 0.836 121.146 120.400 -0.149 0.000 2.356 61 K HA -0.022 4.292 4.320 -0.011 0.000 0.195 61 K C 0.365 176.832 176.600 -0.222 0.000 1.037 61 K CA 0.230 56.420 56.287 -0.161 0.000 1.014 61 K CB -0.198 32.221 32.500 -0.135 0.000 0.815 61 K HN 0.041 nan 8.250 nan 0.000 0.507 62 D N 2.246 122.443 120.400 -0.339 0.000 2.671 62 D HA -0.023 4.610 4.640 -0.011 0.000 0.228 62 D C 1.090 177.295 176.300 -0.159 0.000 1.102 62 D CA 0.162 53.955 54.000 -0.345 0.000 1.044 62 D CB 0.072 40.557 40.800 -0.524 0.000 1.113 62 D HN -0.010 nan 8.370 nan 0.000 0.480 63 K N 1.501 121.833 120.400 -0.112 0.000 2.147 63 K HA -0.171 4.142 4.320 -0.011 0.000 0.205 63 K C 1.153 177.727 176.600 -0.043 0.000 1.049 63 K CA 1.112 57.358 56.287 -0.068 0.000 0.936 63 K CB 0.157 32.624 32.500 -0.056 0.000 0.722 63 K HN 0.280 nan 8.250 nan 0.000 0.446 64 N N 0.385 119.063 118.700 -0.036 0.000 2.280 64 N HA -0.067 4.666 4.740 -0.011 0.000 0.192 64 N C -0.803 174.705 175.510 -0.003 0.000 1.109 64 N CA 0.347 53.389 53.050 -0.013 0.000 0.855 64 N CB 0.198 38.685 38.487 -0.000 0.000 0.974 64 N HN 0.173 nan 8.380 nan 0.000 0.482 65 E N 0.132 120.324 120.200 -0.014 0.000 2.389 65 E HA -0.180 4.164 4.350 -0.011 0.000 0.243 65 E C -0.877 175.749 176.600 0.043 0.000 1.154 65 E CA 0.825 57.234 56.400 0.016 0.000 0.723 65 E CB -1.165 28.546 29.700 0.019 0.000 1.261 65 E HN 0.724 nan 8.360 nan 0.000 0.390 66 D N 0.065 120.493 120.400 0.047 0.000 2.368 66 D HA 0.026 4.659 4.640 -0.011 0.000 0.218 66 D C 0.408 176.779 176.300 0.119 0.000 1.112 66 D CA -0.259 53.783 54.000 0.070 0.000 0.834 66 D CB 0.371 41.206 40.800 0.058 0.000 0.953 66 D HN 0.115 nan 8.370 nan 0.000 0.505 67 K N -0.527 119.982 120.400 0.181 0.000 3.391 67 K HA -0.116 4.197 4.320 -0.011 0.000 0.307 67 K C -0.403 176.476 176.600 0.464 0.000 1.304 67 K CA 0.753 57.251 56.287 0.351 0.000 0.904 67 K CB -1.347 31.272 32.500 0.198 0.000 1.293 67 K HN 0.353 nan 8.250 nan 0.000 0.470 68 K N 0.382 120.954 120.400 0.288 0.000 2.443 68 K HA 0.489 4.803 4.320 -0.011 0.000 0.251 68 K C 0.110 176.767 176.600 0.096 0.000 0.972 68 K CA -0.897 55.550 56.287 0.266 0.000 0.833 68 K CB 1.593 34.196 32.500 0.171 0.000 1.317 68 K HN -0.138 nan 8.250 nan 0.000 0.441 69 I N 3.217 123.875 120.570 0.146 0.000 2.307 69 I HA 0.080 4.243 4.170 -0.011 0.000 0.289 69 I C 0.319 176.573 176.117 0.228 0.000 1.021 69 I CA -0.679 60.679 61.300 0.097 0.000 1.224 69 I CB 0.454 38.538 38.000 0.141 0.000 1.376 69 I HN 0.617 nan 8.210 nan 0.000 0.470 70 D N 4.550 125.068 120.400 0.196 0.000 2.506 70 D HA 0.074 4.707 4.640 -0.011 0.000 0.272 70 D C 1.000 177.481 176.300 0.302 0.000 1.214 70 D CA -0.465 53.708 54.000 0.288 0.000 1.067 70 D CB 0.641 41.557 40.800 0.192 0.000 1.117 70 D HN 0.279 nan 8.370 nan 0.000 0.578 71 F N 0.339 120.320 119.950 0.051 0.000 2.134 71 F HA -0.168 4.353 4.527 -0.011 0.000 0.299 71 F C 2.505 178.263 175.800 -0.070 0.000 1.097 71 F CA 2.193 60.020 58.000 -0.289 0.000 1.264 71 F CB -0.501 38.252 39.000 -0.412 0.000 1.001 71 F HN 0.408 nan 8.300 nan 0.000 0.479 72 S N -0.551 115.159 115.700 0.016 0.000 2.382 72 S HA -0.217 4.247 4.470 -0.011 0.000 0.228 72 S C 1.790 176.331 174.600 -0.098 0.000 1.027 72 S CA 1.478 59.641 58.200 -0.063 0.000 0.991 72 S CB -0.759 62.447 63.200 0.010 0.000 0.823 72 S HN 0.616 nan 8.310 nan 0.000 0.469 73 E N 0.207 120.392 120.200 -0.026 0.000 2.158 73 E HA 0.044 4.387 4.350 -0.011 0.000 0.191 73 E C 1.677 178.265 176.600 -0.020 0.000 0.982 73 E CA 0.857 57.238 56.400 -0.031 0.000 0.823 73 E CB -0.291 29.400 29.700 -0.015 0.000 0.766 73 E HN 0.614 nan 8.360 nan 0.000 0.468 74 F N 1.694 121.549 119.950 -0.158 0.000 2.102 74 F HA -0.178 4.342 4.527 -0.012 0.000 0.298 74 F C 1.797 177.422 175.800 -0.292 0.000 1.105 74 F CA 1.315 59.214 58.000 -0.168 0.000 1.239 74 F CB -0.203 38.696 39.000 -0.167 0.000 0.991 74 F HN -0.081 nan 8.300 nan 0.000 0.474 75 L N -0.561 120.350 121.223 -0.520 0.000 2.079 75 L HA -0.246 4.087 4.340 -0.011 0.000 0.210 75 L C 2.776 179.421 176.870 -0.375 0.000 1.081 75 L CA 1.634 56.137 54.840 -0.561 0.000 0.752 75 L CB -0.990 40.788 42.059 -0.469 0.000 0.896 75 L HN 0.294 nan 8.230 nan 0.000 0.433 76 S N 0.099 115.643 115.700 -0.260 0.000 2.402 76 S HA -0.169 4.294 4.470 -0.011 0.000 0.229 76 S C 1.898 176.384 174.600 -0.190 0.000 1.021 76 S CA 1.102 59.192 58.200 -0.184 0.000 0.974 76 S CB -0.140 62.983 63.200 -0.128 0.000 0.800 76 S HN 0.329 nan 8.310 nan 0.000 0.484 77 L N 1.500 122.590 121.223 -0.222 0.000 2.072 77 L HA 0.183 4.517 4.340 -0.011 0.000 0.205 77 L C 2.076 178.748 176.870 -0.329 0.000 1.079 77 L CA 1.626 56.339 54.840 -0.212 0.000 0.752 77 L CB -0.678 41.288 42.059 -0.155 0.000 0.906 77 L HN 0.362 nan 8.230 nan 0.000 0.436 78 L N -0.371 120.580 121.223 -0.453 0.000 2.083 78 L HA -0.125 4.209 4.340 -0.011 0.000 0.209 78 L C 2.546 179.236 176.870 -0.301 0.000 1.083 78 L CA 1.222 55.795 54.840 -0.445 0.000 0.752 78 L CB -1.507 40.244 42.059 -0.513 0.000 0.899 78 L HN 0.503 nan 8.230 nan 0.000 0.433 79 G N -0.190 108.461 108.800 -0.248 0.000 2.418 79 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.217 79 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.217 79 G C 1.143 175.966 174.900 -0.129 0.000 1.158 79 G CA 0.866 45.867 45.100 -0.165 0.000 0.771 79 G HN 0.307 nan 8.290 nan 0.000 0.545 80 D N 0.582 120.901 120.400 -0.135 0.000 2.117 80 D HA -0.057 4.577 4.640 -0.011 0.000 0.198 80 D C 2.565 178.794 176.300 -0.117 0.000 0.982 80 D CA 0.496 54.452 54.000 -0.074 0.000 0.828 80 D CB -0.140 40.654 40.800 -0.010 0.000 0.967 80 D HN 0.387 nan 8.370 nan 0.000 0.464 81 I N 1.269 121.661 120.570 -0.297 0.000 2.202 81 I HA -0.228 3.936 4.170 -0.011 0.000 0.242 81 I C 2.557 178.563 176.117 -0.185 0.000 1.091 81 I CA 0.969 61.948 61.300 -0.535 0.000 1.368 81 I CB -0.293 37.130 38.000 -0.961 0.000 1.058 81 I HN -0.092 nan 8.210 nan 0.000 0.410 82 A N 0.514 123.282 122.820 -0.087 0.000 1.892 82 A HA -0.264 4.049 4.320 -0.011 0.000 0.218 82 A C 2.388 180.033 177.584 0.101 0.000 1.188 82 A CA 2.752 54.823 52.037 0.055 0.000 0.631 82 A CB -1.293 17.693 19.000 -0.023 0.000 0.822 82 A HN 0.412 nan 8.150 nan 0.000 0.447 83 T N -0.703 113.872 114.554 0.035 0.000 2.759 83 T HA -0.153 4.190 4.350 -0.011 0.000 0.269 83 T C 1.623 176.384 174.700 0.102 0.000 1.042 83 T CA 1.788 63.934 62.100 0.077 0.000 1.140 83 T CB -0.403 68.482 68.868 0.029 0.000 0.864 83 T HN 0.703 nan 8.240 nan 0.000 0.455 84 D N -0.452 119.977 120.400 0.048 0.000 2.144 84 D HA -0.080 4.553 4.640 -0.011 0.000 0.200 84 D C 1.583 177.893 176.300 0.016 0.000 0.978 84 D CA 0.822 54.833 54.000 0.018 0.000 0.833 84 D CB -0.083 40.733 40.800 0.027 0.000 0.961 84 D HN 0.404 nan 8.370 nan 0.000 0.470 85 Y N -0.377 119.996 120.300 0.122 0.000 2.293 85 Y HA -0.111 4.432 4.550 -0.012 0.000 0.291 85 Y C 2.362 178.351 175.900 0.148 0.000 1.137 85 Y CA 1.338 59.510 58.100 0.120 0.000 1.202 85 Y CB -0.619 37.898 38.460 0.096 0.000 0.990 85 Y HN 0.271 nan 8.280 nan 0.000 0.537 86 H N 0.477 119.662 119.070 0.191 0.000 2.326 86 H HA -0.132 4.417 4.556 -0.011 0.000 0.301 86 H C 1.917 177.350 175.328 0.176 0.000 1.081 86 H CA 1.503 57.649 56.048 0.164 0.000 1.334 86 H CB 0.239 30.057 29.762 0.093 0.000 1.385 86 H HN 0.264 nan 8.280 nan 0.000 0.504 87 K N 0.351 120.768 120.400 0.030 0.000 2.044 87 K HA -0.203 4.110 4.320 -0.011 0.000 0.210 87 K C 2.445 179.058 176.600 0.021 0.000 1.049 87 K CA 1.831 58.095 56.287 -0.038 0.000 0.927 87 K CB -0.088 32.408 32.500 -0.007 0.000 0.713 87 K HN 0.507 nan 8.250 nan 0.000 0.443 88 Q N 0.237 120.071 119.800 0.056 0.000 2.096 88 Q HA -0.159 4.174 4.340 -0.011 0.000 0.204 88 Q C 2.264 178.302 176.000 0.064 0.000 0.982 88 Q CA 1.934 57.774 55.803 0.061 0.000 0.850 88 Q CB -0.204 28.589 28.738 0.091 0.000 0.901 88 Q HN 0.389 nan 8.270 nan 0.000 0.422 89 S N -0.043 115.710 115.700 0.088 0.000 2.442 89 S HA -0.160 4.303 4.470 -0.011 0.000 0.236 89 S C 1.324 175.875 174.600 -0.081 0.000 1.007 89 S CA 0.866 59.083 58.200 0.028 0.000 0.965 89 S CB -0.317 62.924 63.200 0.069 0.000 0.773 89 S HN 0.422 nan 8.310 nan 0.000 0.504 90 H N 0.796 119.799 119.070 -0.111 0.000 2.538 90 H HA 0.299 4.849 4.556 -0.009 0.000 0.286 90 H C 1.667 176.956 175.328 -0.065 0.000 1.035 90 H CA 0.323 56.305 56.048 -0.111 0.000 1.169 90 H CB 0.076 29.726 29.762 -0.188 0.000 1.417 90 H HN 0.666 nan 8.280 nan 0.000 0.567 91 G N 0.631 109.449 108.800 0.029 0.000 2.194 91 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.236 91 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.236 91 G C 0.637 175.546 174.900 0.014 0.000 0.987 91 G CA 0.051 45.160 45.100 0.015 0.000 0.635 91 G HN 0.621 nan 8.290 nan 0.000 0.520 92 A N 0.416 123.246 122.820 0.017 0.000 2.448 92 A HA 0.775 5.088 4.320 -0.011 0.000 0.239 92 A C 1.147 178.730 177.584 -0.002 0.000 1.080 92 A CA 1.118 53.157 52.037 0.003 0.000 0.779 92 A CB 0.236 19.234 19.000 -0.003 0.000 1.026 92 A HN 2.131 nan 8.150 nan 0.000 0.499 93 A N 2.606 125.419 122.820 -0.012 0.000 2.425 93 A HA 0.569 4.882 4.320 -0.011 0.000 0.242 93 A C -2.046 175.516 177.584 -0.037 0.000 1.077 93 A CA -1.181 50.843 52.037 -0.020 0.000 0.781 93 A CB -0.538 18.448 19.000 -0.024 0.000 1.020 93 A HN 0.689 nan 8.150 nan 0.000 0.494 94 P HA 0.071 nan 4.420 nan 0.000 0.270 94 P C 0.443 177.662 177.300 -0.134 0.000 1.223 94 P CA 0.164 63.202 63.100 -0.103 0.000 0.785 94 P CB 0.245 31.871 31.700 -0.122 0.000 0.923 95 c N 0.853 119.343 118.600 -0.183 0.000 4.274 95 c HA -0.149 4.415 4.570 -0.011 0.000 0.297 95 c C 1.315 175.363 174.090 -0.071 0.000 1.446 95 c CA 1.026 57.252 56.329 -0.172 0.000 2.016 95 c CB -2.825 39.524 42.510 -0.268 0.000 1.273 95 c HN 0.825 nan 8.230 nan 0.000 0.782 96 S N 0.000 115.672 115.700 -0.047 0.000 2.498 96 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 96 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 96 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517