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 1ln4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLSTKQKQH LKGLAHPLKP VVLLGSNGLT EGVLAEIEQA LEHHELIKVK DATA SEQUENCE IATEDRETKT LIVEAIVRET GACNVQVIGK TLVLYRPTKE RKISLPLE 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 D N 5.011 125.435 120.400 0.039 0.000 2.344 2 D HA 0.674 5.314 4.640 0.000 0.000 0.239 2 D C -1.224 175.105 176.300 0.048 0.000 1.064 2 D CA 0.035 54.059 54.000 0.040 0.000 0.829 2 D CB 1.706 42.523 40.800 0.028 0.000 1.129 2 D HN 0.619 nan 8.370 nan 0.000 0.506 3 L N 1.087 122.343 121.223 0.055 0.000 2.303 3 L HA 0.441 4.781 4.340 0.000 0.000 0.266 3 L C 0.959 177.849 176.870 0.034 0.000 1.011 3 L CA -0.951 53.920 54.840 0.053 0.000 0.818 3 L CB 1.797 43.901 42.059 0.075 0.000 1.326 3 L HN 0.355 nan 8.230 nan 0.000 0.435 4 S N -1.125 114.590 115.700 0.023 0.000 2.624 4 S HA 0.106 4.576 4.470 0.000 0.000 0.263 4 S C 0.906 175.516 174.600 0.015 0.000 1.287 4 S CA -0.255 57.955 58.200 0.015 0.000 0.990 4 S CB 1.307 64.512 63.200 0.008 0.000 0.950 4 S HN 0.635 nan 8.310 nan 0.000 0.561 5 T N 1.064 115.626 114.554 0.012 0.000 2.746 5 T HA -0.108 4.242 4.350 0.000 0.000 0.267 5 T C 1.758 176.466 174.700 0.014 0.000 1.039 5 T CA 1.628 63.736 62.100 0.012 0.000 1.142 5 T CB -0.425 68.448 68.868 0.009 0.000 0.866 5 T HN 0.718 nan 8.240 nan 0.000 0.444 6 K N 0.858 121.265 120.400 0.010 0.000 2.032 6 K HA -0.189 4.131 4.320 0.000 0.000 0.209 6 K C 2.385 178.998 176.600 0.022 0.000 1.048 6 K CA 1.549 57.843 56.287 0.012 0.000 0.927 6 K CB -0.141 32.358 32.500 -0.002 0.000 0.712 6 K HN 0.405 nan 8.250 nan 0.000 0.441 7 Q N 0.374 120.178 119.800 0.007 0.000 2.061 7 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 7 Q C 2.116 178.132 176.000 0.027 0.000 0.984 7 Q CA 1.935 57.739 55.803 0.002 0.000 0.846 7 Q CB -0.020 28.712 28.738 -0.010 0.000 0.902 7 Q HN 0.303 nan 8.270 nan 0.000 0.421 8 K N 0.148 120.561 120.400 0.021 0.000 2.097 8 K HA -0.166 4.154 4.320 0.000 0.000 0.206 8 K C 2.175 178.784 176.600 0.015 0.000 1.049 8 K CA 0.967 57.264 56.287 0.017 0.000 0.933 8 K CB -0.009 32.503 32.500 0.020 0.000 0.717 8 K HN 0.126 nan 8.250 nan 0.000 0.442 9 Q N 0.109 119.925 119.800 0.027 0.000 2.124 9 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 9 Q C 2.040 178.052 176.000 0.020 0.000 0.977 9 Q CA 1.612 57.427 55.803 0.019 0.000 0.850 9 Q CB -0.469 28.282 28.738 0.022 0.000 0.901 9 Q HN 0.518 nan 8.270 nan 0.000 0.429 10 H N 0.513 119.556 119.070 -0.045 0.000 2.321 10 H HA -0.035 4.521 4.556 0.000 0.000 0.300 10 H C 1.984 177.271 175.328 -0.069 0.000 1.087 10 H CA 1.595 57.611 56.048 -0.055 0.000 1.319 10 H CB -0.205 29.514 29.762 -0.072 0.000 1.379 10 H HN 0.114 nan 8.280 nan 0.000 0.501 11 L N 0.291 121.467 121.223 -0.078 0.000 2.083 11 L HA -0.173 4.167 4.340 0.000 0.000 0.209 11 L C 2.726 179.523 176.870 -0.120 0.000 1.083 11 L CA 1.623 56.374 54.840 -0.148 0.000 0.752 11 L CB -0.459 41.524 42.059 -0.126 0.000 0.899 11 L HN 0.310 nan 8.230 nan 0.000 0.433 12 K N 0.381 120.736 120.400 -0.075 0.000 2.063 12 K HA -0.174 4.146 4.320 0.000 0.000 0.208 12 K C 2.023 178.588 176.600 -0.058 0.000 1.048 12 K CA 1.537 57.794 56.287 -0.051 0.000 0.928 12 K CB -0.276 32.203 32.500 -0.034 0.000 0.713 12 K HN 0.378 nan 8.250 nan 0.000 0.442 13 G N 1.131 109.873 108.800 -0.098 0.000 2.408 13 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 13 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 13 G C 1.486 176.328 174.900 -0.097 0.000 1.150 13 G CA 0.403 45.453 45.100 -0.084 0.000 0.776 13 G HN 0.212 nan 8.290 nan 0.000 0.542 14 L N 0.507 121.619 121.223 -0.185 0.000 2.217 14 L HA 0.054 4.394 4.340 0.000 0.000 0.211 14 L C 3.213 180.049 176.870 -0.058 0.000 1.107 14 L CA 0.738 55.492 54.840 -0.143 0.000 0.783 14 L CB -0.222 41.727 42.059 -0.184 0.000 0.919 14 L HN 0.306 nan 8.230 nan 0.000 0.442 15 A N -1.104 121.694 122.820 -0.037 0.000 2.016 15 A HA -0.203 4.117 4.320 0.000 0.000 0.217 15 A C 2.064 179.685 177.584 0.061 0.000 1.162 15 A CA 0.914 52.954 52.037 0.004 0.000 0.662 15 A CB -0.798 18.202 19.000 -0.000 0.000 0.812 15 A HN 0.508 nan 8.150 nan 0.000 0.450 16 H N 0.849 119.889 119.070 -0.049 0.000 2.292 16 H HA -0.157 4.399 4.556 0.000 0.000 0.292 16 H C -0.745 174.564 175.328 -0.033 0.000 1.100 16 H CA 1.983 58.008 56.048 -0.038 0.000 1.238 16 H CB -0.419 29.320 29.762 -0.038 0.000 1.355 16 H HN 0.391 nan 8.280 nan 0.000 0.484 17 P HA -0.024 nan 4.420 nan 0.000 0.226 17 P C 0.111 177.403 177.300 -0.014 0.000 1.153 17 P CA 0.617 63.675 63.100 -0.069 0.000 0.777 17 P CB -0.009 31.630 31.700 -0.101 0.000 0.794 18 L N -0.231 120.995 121.223 0.006 0.000 2.452 18 L HA 0.162 4.502 4.340 0.000 0.000 0.267 18 L C 0.822 177.689 176.870 -0.005 0.000 1.188 18 L CA -0.199 54.631 54.840 -0.016 0.000 0.821 18 L CB 0.115 42.158 42.059 -0.026 0.000 1.102 18 L HN -0.181 nan 8.230 nan 0.000 0.470 19 K N 1.618 122.003 120.400 -0.025 0.000 2.156 19 K HA 0.447 4.767 4.320 0.000 0.000 0.250 19 K C -2.402 174.181 176.600 -0.028 0.000 0.955 19 K CA -1.645 54.633 56.287 -0.015 0.000 0.855 19 K CB 0.952 33.443 32.500 -0.016 0.000 1.101 19 K HN 0.279 nan 8.250 nan 0.000 0.434 20 P HA -0.052 nan 4.420 nan 0.000 0.268 20 P C 0.262 177.550 177.300 -0.020 0.000 1.205 20 P CA -0.294 62.797 63.100 -0.016 0.000 0.771 20 P CB 0.607 32.305 31.700 -0.005 0.000 0.858 21 V N 0.596 120.498 119.914 -0.019 0.000 3.643 21 V HA 0.248 4.368 4.120 0.000 0.000 0.280 21 V C 0.342 176.444 176.094 0.013 0.000 1.351 21 V CA 0.248 62.543 62.300 -0.007 0.000 1.073 21 V CB 0.097 31.912 31.823 -0.013 0.000 0.863 21 V HN 0.199 nan 8.190 nan 0.000 0.436 22 V N 1.679 121.601 119.914 0.013 0.000 2.808 22 V HA 0.583 4.703 4.120 0.000 0.000 0.308 22 V C -1.115 174.985 176.094 0.010 0.000 1.099 22 V CA -0.540 61.769 62.300 0.015 0.000 0.920 22 V CB 2.343 34.179 31.823 0.022 0.000 1.014 22 V HN 0.337 nan 8.190 nan 0.000 0.425 23 L N 5.349 126.576 121.223 0.008 0.000 2.287 23 L HA 0.688 5.028 4.340 0.000 0.000 0.287 23 L C -0.871 176.003 176.870 0.007 0.000 1.022 23 L CA -0.052 54.791 54.840 0.006 0.000 0.814 23 L CB 1.278 43.340 42.059 0.004 0.000 1.217 23 L HN 0.703 nan 8.230 nan 0.000 0.420 24 L N 5.725 126.952 121.223 0.007 0.000 2.265 24 L HA 0.747 5.088 4.340 0.000 0.000 0.289 24 L C 0.621 177.494 176.870 0.005 0.000 1.033 24 L CA -0.247 54.596 54.840 0.006 0.000 0.814 24 L CB 0.842 42.906 42.059 0.007 0.000 1.203 24 L HN 0.832 nan 8.230 nan 0.000 0.423 25 G N 1.470 110.272 108.800 0.004 0.000 2.621 25 G HA2 0.159 4.119 3.960 0.000 0.000 0.271 25 G HA3 0.159 4.119 3.960 0.000 0.000 0.271 25 G C 0.901 175.803 174.900 0.003 0.000 1.236 25 G CA 0.123 45.225 45.100 0.003 0.000 0.958 25 G HN 0.800 nan 8.290 nan 0.000 0.512 26 S N -1.285 114.416 115.700 0.002 0.000 2.507 26 S HA -0.135 4.335 4.470 0.000 0.000 0.235 26 S C 1.559 176.161 174.600 0.002 0.000 0.988 26 S CA 1.209 59.410 58.200 0.002 0.000 0.944 26 S CB -0.417 62.783 63.200 0.001 0.000 0.762 26 S HN 0.651 nan 8.310 nan 0.000 0.526 27 N N 1.480 120.182 118.700 0.002 0.000 2.453 27 N HA 0.244 4.984 4.740 0.000 0.000 0.183 27 N C 0.990 176.501 175.510 0.002 0.000 1.041 27 N CA 0.289 53.340 53.050 0.002 0.000 0.900 27 N CB -0.085 38.403 38.487 0.002 0.000 0.961 27 N HN 0.674 nan 8.380 nan 0.000 0.443 28 G N 0.977 109.779 108.800 0.003 0.000 2.548 28 G HA2 -0.242 3.718 3.960 0.000 0.000 0.208 28 G HA3 -0.242 3.718 3.960 0.000 0.000 0.208 28 G C -0.832 174.071 174.900 0.004 0.000 1.308 28 G CA -0.748 44.354 45.100 0.003 0.000 0.924 28 G HN 0.143 nan 8.290 nan 0.000 0.540 29 L N 2.319 123.545 121.223 0.004 0.000 2.415 29 L HA 0.540 4.880 4.340 0.000 0.000 0.269 29 L C 1.552 178.424 176.870 0.004 0.000 1.244 29 L CA 0.738 55.581 54.840 0.004 0.000 1.113 29 L CB -0.762 41.299 42.059 0.005 0.000 1.352 29 L HN 1.079 nan 8.230 nan 0.000 0.433 30 T N -1.091 113.466 114.554 0.004 0.000 2.847 30 T HA 0.221 4.571 4.350 0.000 0.000 0.279 30 T C 0.931 175.633 174.700 0.003 0.000 0.984 30 T CA -0.503 61.599 62.100 0.003 0.000 0.988 30 T CB 1.029 69.899 68.868 0.003 0.000 1.040 30 T HN 0.562 nan 8.240 nan 0.000 0.528 31 E N 0.818 121.020 120.200 0.003 0.000 2.110 31 E HA -0.064 4.286 4.350 0.000 0.000 0.193 31 E C 2.256 178.858 176.600 0.003 0.000 0.988 31 E CA 1.047 57.449 56.400 0.003 0.000 0.804 31 E CB -0.712 28.989 29.700 0.002 0.000 0.745 31 E HN 0.909 nan 8.360 nan 0.000 0.458 32 G N 0.473 109.275 108.800 0.003 0.000 2.421 32 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 32 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 32 G C 1.611 176.514 174.900 0.005 0.000 1.171 32 G CA 0.692 45.794 45.100 0.003 0.000 0.775 32 G HN 0.282 nan 8.290 nan 0.000 0.543 33 V N 0.326 120.243 119.914 0.005 0.000 2.427 33 V HA -0.046 4.074 4.120 0.000 0.000 0.248 33 V C 2.684 178.783 176.094 0.009 0.000 1.051 33 V CA 1.757 64.062 62.300 0.008 0.000 1.048 33 V CB -0.114 31.714 31.823 0.007 0.000 0.666 33 V HN 0.305 nan 8.190 nan 0.000 0.456 34 L N 1.026 122.253 121.223 0.007 0.000 2.042 34 L HA -0.062 4.278 4.340 0.000 0.000 0.210 34 L C 2.493 179.368 176.870 0.008 0.000 1.076 34 L CA 2.637 57.481 54.840 0.008 0.000 0.749 34 L CB -1.106 40.956 42.059 0.005 0.000 0.893 34 L HN 0.313 nan 8.230 nan 0.000 0.432 35 A N -1.046 121.778 122.820 0.007 0.000 1.972 35 A HA -0.222 4.098 4.320 0.000 0.000 0.219 35 A C 2.235 179.825 177.584 0.010 0.000 1.169 35 A CA 1.613 53.654 52.037 0.007 0.000 0.635 35 A CB -0.601 18.401 19.000 0.004 0.000 0.810 35 A HN 0.539 nan 8.150 nan 0.000 0.446 36 E N 0.310 120.517 120.200 0.012 0.000 2.107 36 E HA -0.081 4.269 4.350 0.000 0.000 0.191 36 E C 1.651 178.267 176.600 0.027 0.000 0.982 36 E CA 1.107 57.517 56.400 0.016 0.000 0.809 36 E CB -0.396 29.312 29.700 0.014 0.000 0.756 36 E HN 0.629 nan 8.360 nan 0.000 0.459 37 I N 0.838 121.423 120.570 0.025 0.000 2.226 37 I HA -0.237 3.933 4.170 0.000 0.000 0.245 37 I C 2.238 178.374 176.117 0.033 0.000 1.100 37 I CA 1.160 62.478 61.300 0.032 0.000 1.374 37 I CB -0.268 37.746 38.000 0.023 0.000 1.057 37 I HN 0.155 nan 8.210 nan 0.000 0.413 38 E N 0.602 120.815 120.200 0.021 0.000 2.058 38 E HA -0.251 4.099 4.350 0.000 0.000 0.194 38 E C 2.182 178.797 176.600 0.024 0.000 0.997 38 E CA 1.241 57.651 56.400 0.016 0.000 0.801 38 E CB -0.314 29.390 29.700 0.007 0.000 0.746 38 E HN 0.565 nan 8.360 nan 0.000 0.450 39 Q N -0.052 119.764 119.800 0.027 0.000 2.124 39 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 39 Q C 2.150 178.188 176.000 0.062 0.000 0.977 39 Q CA 1.269 57.090 55.803 0.031 0.000 0.850 39 Q CB -0.240 28.508 28.738 0.017 0.000 0.901 39 Q HN 0.214 nan 8.270 nan 0.000 0.429 40 A N 0.985 123.859 122.820 0.089 0.000 1.898 40 A HA -0.122 4.198 4.320 0.000 0.000 0.216 40 A C 2.212 179.916 177.584 0.201 0.000 1.181 40 A CA 0.906 53.054 52.037 0.185 0.000 0.620 40 A CB -0.661 18.441 19.000 0.171 0.000 0.819 40 A HN 0.269 nan 8.150 nan 0.000 0.442 41 L N -0.557 120.732 121.223 0.110 0.000 2.046 41 L HA -0.173 4.168 4.340 0.000 0.000 0.208 41 L C 2.620 179.514 176.870 0.040 0.000 1.077 41 L CA 1.253 56.136 54.840 0.073 0.000 0.747 41 L CB -0.499 41.569 42.059 0.016 0.000 0.896 41 L HN 0.349 nan 8.230 nan 0.000 0.432 42 E N -0.807 119.409 120.200 0.027 0.000 2.153 42 E HA -0.252 4.098 4.350 0.000 0.000 0.194 42 E C 1.963 178.543 176.600 -0.034 0.000 0.988 42 E CA 1.284 57.682 56.400 -0.004 0.000 0.811 42 E CB -0.190 29.512 29.700 0.005 0.000 0.746 42 E HN 0.558 nan 8.360 nan 0.000 0.466 43 H N -0.803 118.184 119.070 -0.137 0.000 2.448 43 H HA 0.020 4.576 4.556 0.000 0.000 0.292 43 H C 1.381 176.466 175.328 -0.405 0.000 1.035 43 H CA 1.376 57.239 56.048 -0.308 0.000 1.349 43 H CB 0.345 29.810 29.762 -0.496 0.000 1.425 43 H HN 0.124 nan 8.280 nan 0.000 0.539 44 H N -1.157 117.947 119.070 0.056 0.000 3.241 44 H HA 0.192 4.748 4.556 -0.000 0.000 0.260 44 H C 0.695 176.050 175.328 0.045 0.000 1.084 44 H CA 0.794 56.861 56.048 0.032 0.000 1.203 44 H CB 1.072 30.902 29.762 0.113 0.000 1.524 44 H HN 0.394 nan 8.280 nan 0.000 0.521 45 E N -0.306 119.985 120.200 0.152 0.000 4.807 45 E HA -0.267 4.083 4.350 0.000 0.000 0.171 45 E C 0.065 176.792 176.600 0.211 0.000 1.266 45 E CA 1.491 57.957 56.400 0.111 0.000 2.327 45 E CB -1.170 28.622 29.700 0.153 0.000 1.829 45 E HN 0.086 nan 8.360 nan 0.000 0.414 46 L N 1.626 123.007 121.223 0.263 0.000 2.298 46 L HA 0.577 4.917 4.340 0.000 0.000 0.284 46 L C -0.291 176.656 176.870 0.128 0.000 1.013 46 L CA -0.453 54.529 54.840 0.235 0.000 0.824 46 L CB 1.095 43.266 42.059 0.186 0.000 1.221 46 L HN 0.262 nan 8.230 nan 0.000 0.418 47 I N 0.811 121.442 120.570 0.100 0.000 3.174 47 I HA 0.608 4.778 4.170 0.000 0.000 0.313 47 I C -1.196 174.939 176.117 0.030 0.000 1.155 47 I CA -1.101 60.223 61.300 0.040 0.000 0.977 47 I CB 2.300 40.339 38.000 0.064 0.000 1.248 47 I HN 0.420 nan 8.210 nan 0.000 0.453 48 K N 2.213 122.615 120.400 0.004 0.000 2.274 48 K HA 0.696 5.016 4.320 0.000 0.000 0.262 48 K C -1.482 175.123 176.600 0.008 0.000 0.961 48 K CA -0.754 55.536 56.287 0.006 0.000 0.833 48 K CB 2.490 34.989 32.500 -0.002 0.000 1.102 48 K HN 0.443 nan 8.250 nan 0.000 0.436 49 V N 3.601 123.523 119.914 0.013 0.000 2.444 49 V HA 0.236 4.356 4.120 0.000 0.000 0.294 49 V C -0.402 175.697 176.094 0.009 0.000 1.022 49 V CA -0.917 61.391 62.300 0.013 0.000 0.850 49 V CB 1.455 33.289 31.823 0.018 0.000 0.992 49 V HN 0.608 nan 8.190 nan 0.000 0.426 50 K N 5.019 125.423 120.400 0.006 0.000 2.258 50 K HA 0.563 4.883 4.320 0.000 0.000 0.284 50 K C -0.825 175.778 176.600 0.005 0.000 1.051 50 K CA -0.123 56.166 56.287 0.004 0.000 0.923 50 K CB 0.671 33.172 32.500 0.002 0.000 1.046 50 K HN 0.627 nan 8.250 nan 0.000 0.474 51 I N 4.837 125.410 120.570 0.004 0.000 2.330 51 I HA 0.203 4.373 4.170 0.000 0.000 0.289 51 I C 0.882 177.000 176.117 0.002 0.000 1.001 51 I CA -0.555 60.748 61.300 0.004 0.000 1.193 51 I CB 1.856 39.859 38.000 0.004 0.000 1.345 51 I HN 0.841 nan 8.210 nan 0.000 0.461 52 A N 4.193 127.015 122.820 0.002 0.000 1.930 52 A HA -0.082 4.238 4.320 0.000 0.000 0.217 52 A C 1.488 179.073 177.584 0.001 0.000 1.175 52 A CA 1.118 53.156 52.037 0.002 0.000 0.627 52 A CB -0.315 18.686 19.000 0.002 0.000 0.815 52 A HN 0.666 nan 8.150 nan 0.000 0.443 53 T N 0.101 114.656 114.554 0.001 0.000 2.946 53 T HA 0.079 4.430 4.350 0.000 0.000 0.311 53 T C 0.689 175.390 174.700 0.000 0.000 1.063 53 T CA 0.442 62.543 62.100 0.001 0.000 1.139 53 T CB 0.322 69.191 68.868 0.001 0.000 0.994 53 T HN 0.511 nan 8.240 nan 0.000 0.547 54 E N 1.894 122.094 120.200 0.000 0.000 2.481 54 E HA 0.081 4.432 4.350 0.000 0.000 0.198 54 E C -0.263 176.337 176.600 -0.000 0.000 1.027 54 E CA -0.131 56.268 56.400 -0.001 0.000 0.900 54 E CB 0.399 30.099 29.700 -0.001 0.000 0.993 54 E HN 0.612 nan 8.360 nan 0.000 0.482 55 D N 0.752 121.152 120.400 0.000 0.000 2.339 55 D HA 0.030 4.670 4.640 0.000 0.000 0.241 55 D C 1.085 177.385 176.300 0.000 0.000 1.183 55 D CA -0.163 53.837 54.000 0.000 0.000 0.859 55 D CB 0.837 41.638 40.800 0.001 0.000 1.067 55 D HN -0.211 nan 8.370 nan 0.000 0.484 56 R N 3.422 123.922 120.500 0.000 0.000 2.096 56 R HA -0.214 4.126 4.340 0.000 0.000 0.240 56 R C 1.680 177.981 176.300 0.001 0.000 1.139 56 R CA 2.287 58.388 56.100 0.000 0.000 0.952 56 R CB -0.350 29.950 30.300 -0.000 0.000 0.854 56 R HN 0.726 nan 8.270 nan 0.000 0.436 57 E N -1.326 118.874 120.200 0.001 0.000 2.077 57 E HA -0.159 4.191 4.350 0.000 0.000 0.193 57 E C 1.394 177.995 176.600 0.002 0.000 0.989 57 E CA 1.822 58.223 56.400 0.002 0.000 0.800 57 E CB -0.137 29.564 29.700 0.001 0.000 0.746 57 E HN 0.379 nan 8.360 nan 0.000 0.452 58 T N 0.856 115.411 114.554 0.002 0.000 2.746 58 T HA -0.172 4.178 4.350 0.000 0.000 0.267 58 T C 1.747 176.449 174.700 0.003 0.000 1.039 58 T CA 1.558 63.660 62.100 0.002 0.000 1.142 58 T CB -0.216 68.653 68.868 0.002 0.000 0.866 58 T HN 0.219 nan 8.240 nan 0.000 0.444 59 K N 0.540 120.942 120.400 0.002 0.000 2.103 59 K HA -0.143 4.177 4.320 0.000 0.000 0.207 59 K C 2.238 178.841 176.600 0.004 0.000 1.048 59 K CA 1.590 57.879 56.287 0.003 0.000 0.930 59 K CB -0.296 32.205 32.500 0.002 0.000 0.716 59 K HN 0.196 nan 8.250 nan 0.000 0.444 60 T N 1.796 116.352 114.554 0.003 0.000 2.684 60 T HA -0.119 4.231 4.350 0.000 0.000 0.267 60 T C 1.753 176.456 174.700 0.005 0.000 1.036 60 T CA 1.536 63.638 62.100 0.004 0.000 1.148 60 T CB -0.145 68.725 68.868 0.004 0.000 0.863 60 T HN 0.178 nan 8.240 nan 0.000 0.436 61 L N 0.064 121.289 121.223 0.004 0.000 2.083 61 L HA -0.029 4.311 4.340 0.000 0.000 0.209 61 L C 2.415 179.288 176.870 0.005 0.000 1.083 61 L CA 1.058 55.900 54.840 0.004 0.000 0.752 61 L CB -0.535 41.526 42.059 0.003 0.000 0.899 61 L HN 0.269 nan 8.230 nan 0.000 0.433 62 I N -0.991 119.582 120.570 0.005 0.000 2.202 62 I HA -0.259 3.911 4.170 0.000 0.000 0.242 62 I C 2.423 178.544 176.117 0.007 0.000 1.091 62 I CA 1.035 62.338 61.300 0.006 0.000 1.368 62 I CB -0.173 37.830 38.000 0.005 0.000 1.058 62 I HN -0.018 nan 8.210 nan 0.000 0.410 63 V N 0.640 120.559 119.914 0.008 0.000 2.343 63 V HA -0.283 3.837 4.120 0.000 0.000 0.247 63 V C 2.303 178.404 176.094 0.010 0.000 1.051 63 V CA 1.903 64.209 62.300 0.010 0.000 1.036 63 V CB -0.666 31.163 31.823 0.010 0.000 0.654 63 V HN 0.441 nan 8.190 nan 0.000 0.451 64 E N 0.207 120.412 120.200 0.008 0.000 2.110 64 E HA -0.192 4.158 4.350 0.000 0.000 0.193 64 E C 2.308 178.913 176.600 0.007 0.000 0.988 64 E CA 1.304 57.709 56.400 0.008 0.000 0.804 64 E CB -0.317 29.387 29.700 0.007 0.000 0.745 64 E HN 0.619 nan 8.360 nan 0.000 0.458 65 A N 1.038 123.862 122.820 0.006 0.000 1.930 65 A HA -0.136 4.184 4.320 0.000 0.000 0.217 65 A C 2.150 179.738 177.584 0.006 0.000 1.175 65 A CA 0.882 52.922 52.037 0.005 0.000 0.627 65 A CB -0.479 18.524 19.000 0.005 0.000 0.815 65 A HN 0.126 nan 8.150 nan 0.000 0.443 66 I N -0.469 120.105 120.570 0.007 0.000 2.226 66 I HA -0.224 3.947 4.170 0.000 0.000 0.245 66 I C 2.348 178.470 176.117 0.007 0.000 1.100 66 I CA 1.083 62.388 61.300 0.008 0.000 1.374 66 I CB -0.300 37.707 38.000 0.011 0.000 1.057 66 I HN 0.152 nan 8.210 nan 0.000 0.413 67 V N 0.732 120.652 119.914 0.009 0.000 2.295 67 V HA -0.288 3.832 4.120 0.000 0.000 0.246 67 V C 2.578 178.675 176.094 0.005 0.000 1.049 67 V CA 1.903 64.209 62.300 0.009 0.000 1.024 67 V CB -0.699 31.132 31.823 0.014 0.000 0.648 67 V HN 0.363 nan 8.190 nan 0.000 0.447 68 R N -0.527 119.976 120.500 0.005 0.000 2.081 68 R HA -0.126 4.214 4.340 0.000 0.000 0.235 68 R C 2.361 178.661 176.300 0.000 0.000 1.131 68 R CA 1.313 57.414 56.100 0.003 0.000 0.960 68 R CB -0.216 30.086 30.300 0.003 0.000 0.856 68 R HN 0.523 nan 8.270 nan 0.000 0.436 69 E N -0.402 119.799 120.200 0.001 0.000 2.107 69 E HA -0.101 4.249 4.350 0.000 0.000 0.191 69 E C 1.959 178.557 176.600 -0.004 0.000 0.982 69 E CA 1.782 58.182 56.400 -0.001 0.000 0.809 69 E CB 0.039 29.739 29.700 0.001 0.000 0.756 69 E HN 0.448 nan 8.360 nan 0.000 0.459 70 T N -3.352 111.199 114.554 -0.005 0.000 3.051 70 T HA 0.217 4.567 4.350 0.000 0.000 0.255 70 T C 1.573 176.262 174.700 -0.019 0.000 1.085 70 T CA 0.857 62.951 62.100 -0.011 0.000 1.109 70 T CB 0.391 69.253 68.868 -0.009 0.000 0.921 70 T HN 0.220 nan 8.240 nan 0.000 0.488 71 G N 1.454 110.245 108.800 -0.015 0.000 2.162 71 G HA2 -0.056 3.904 3.960 0.000 0.000 0.260 71 G HA3 -0.056 3.904 3.960 0.000 0.000 0.260 71 G C 0.324 175.206 174.900 -0.031 0.000 0.976 71 G CA 0.091 45.180 45.100 -0.020 0.000 0.655 71 G HN 1.164 nan 8.290 nan 0.000 0.533 72 A N -1.055 121.748 122.820 -0.028 0.000 2.272 72 A HA 0.678 4.999 4.320 0.000 0.000 0.275 72 A C 0.948 178.538 177.584 0.010 0.000 1.096 72 A CA 0.416 52.432 52.037 -0.035 0.000 0.822 72 A CB 0.778 19.766 19.000 -0.020 0.000 1.088 72 A HN 1.771 nan 8.150 nan 0.000 0.495 73 C N 1.409 120.739 119.300 0.051 0.000 2.341 73 C HA 0.594 5.054 4.460 0.000 0.000 0.338 73 C C 0.201 175.244 174.990 0.088 0.000 1.257 73 C CA -0.883 58.187 59.018 0.087 0.000 1.883 73 C CB 0.038 27.874 27.740 0.160 0.000 2.334 73 C HN 0.873 nan 8.230 nan 0.000 0.524 74 N N 4.579 123.316 118.700 0.061 0.000 2.415 74 N HA 0.127 4.867 4.740 0.000 0.000 0.250 74 N C 0.691 176.234 175.510 0.055 0.000 1.127 74 N CA 0.017 53.097 53.050 0.051 0.000 0.945 74 N CB 0.938 39.445 38.487 0.033 0.000 1.196 74 N HN 0.585 nan 8.380 nan 0.000 0.499 75 V N 2.722 122.674 119.914 0.064 0.000 2.358 75 V HA -0.052 4.069 4.120 0.000 0.000 0.246 75 V C 0.970 177.079 176.094 0.026 0.000 1.047 75 V CA 1.456 63.785 62.300 0.050 0.000 1.035 75 V CB -0.736 31.117 31.823 0.050 0.000 0.658 75 V HN 0.831 nan 8.190 nan 0.000 0.452 76 Q N -2.046 117.767 119.800 0.022 0.000 2.736 76 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 76 Q C -2.196 173.808 176.000 0.007 0.000 0.948 76 Q CA -0.393 55.415 55.803 0.009 0.000 0.854 76 Q CB 2.212 30.948 28.738 -0.002 0.000 1.569 76 Q HN 0.028 nan 8.270 nan 0.000 0.405 77 V N 4.154 124.069 119.914 0.002 0.000 2.347 77 V HA 0.490 4.610 4.120 0.000 0.000 0.280 77 V C -0.389 175.701 176.094 -0.008 0.000 1.021 77 V CA -0.253 62.047 62.300 -0.000 0.000 0.847 77 V CB 1.245 33.069 31.823 0.002 0.000 0.990 77 V HN 0.559 nan 8.190 nan 0.000 0.444 78 I N 5.446 126.008 120.570 -0.013 0.000 2.428 78 I HA 0.601 4.772 4.170 0.000 0.000 0.279 78 I C 1.044 177.150 176.117 -0.019 0.000 1.040 78 I CA 0.103 61.390 61.300 -0.022 0.000 1.171 78 I CB 0.964 38.943 38.000 -0.035 0.000 1.312 78 I HN 0.834 nan 8.210 nan 0.000 0.470 79 G N 5.749 114.540 108.800 -0.016 0.000 2.561 79 G HA2 -0.327 3.633 3.960 0.000 0.000 0.289 79 G HA3 -0.327 3.633 3.960 0.000 0.000 0.289 79 G C 0.666 175.561 174.900 -0.008 0.000 1.169 79 G CA 0.152 45.245 45.100 -0.012 0.000 0.980 79 G HN 0.589 nan 8.290 nan 0.000 0.550 80 K N 0.943 121.339 120.400 -0.006 0.000 2.444 80 K HA 0.228 4.548 4.320 0.000 0.000 0.193 80 K C 0.394 176.993 176.600 -0.002 0.000 1.024 80 K CA 0.717 57.002 56.287 -0.003 0.000 1.077 80 K CB 0.204 32.703 32.500 -0.002 0.000 0.833 80 K HN 0.357 nan 8.250 nan 0.000 0.517 81 T N 1.754 116.305 114.554 -0.004 0.000 2.767 81 T HA 0.269 4.619 4.350 0.000 0.000 0.284 81 T C -0.834 173.867 174.700 0.001 0.000 0.973 81 T CA -0.631 61.468 62.100 -0.002 0.000 0.996 81 T CB 1.131 69.996 68.868 -0.005 0.000 0.927 81 T HN -0.026 nan 8.240 nan 0.000 0.456 82 L N 5.505 126.732 121.223 0.007 0.000 2.275 82 L HA 0.638 4.978 4.340 0.000 0.000 0.288 82 L C -0.799 176.082 176.870 0.018 0.000 1.046 82 L CA -0.365 54.482 54.840 0.012 0.000 0.805 82 L CB 0.910 42.978 42.059 0.015 0.000 1.193 82 L HN 0.391 nan 8.230 nan 0.000 0.426 83 V N 6.910 126.837 119.914 0.022 0.000 2.370 83 V HA 0.457 4.577 4.120 0.000 0.000 0.279 83 V C 0.115 176.242 176.094 0.056 0.000 1.029 83 V CA -0.399 61.922 62.300 0.034 0.000 0.870 83 V CB 1.177 33.014 31.823 0.024 0.000 0.984 83 V HN 0.665 nan 8.190 nan 0.000 0.451 84 L N 5.132 126.400 121.223 0.076 0.000 2.362 84 L HA 0.634 4.974 4.340 0.000 0.000 0.271 84 L C -1.246 175.724 176.870 0.167 0.000 1.002 84 L CA -0.823 54.075 54.840 0.097 0.000 0.818 84 L CB 2.180 44.277 42.059 0.064 0.000 1.298 84 L HN 0.668 nan 8.230 nan 0.000 0.420 85 Y N 3.088 123.406 120.300 0.029 0.000 2.457 85 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 85 Y C -1.097 174.823 175.900 0.033 0.000 0.994 85 Y CA -0.964 57.157 58.100 0.036 0.000 1.031 85 Y CB 1.636 40.119 38.460 0.039 0.000 1.246 85 Y HN 0.568 nan 8.280 nan 0.000 0.449 86 R N 7.573 127.627 120.500 -0.743 0.000 2.515 86 R HA 0.479 4.819 4.340 0.000 0.000 0.278 86 R C -3.254 172.620 176.300 -0.709 0.000 1.107 86 R CA -1.915 53.770 56.100 -0.691 0.000 0.945 86 R CB 2.347 32.485 30.300 -0.269 0.000 1.219 86 R HN 0.480 nan 8.270 nan 0.000 0.434 87 P HA 0.180 nan 4.420 nan 0.000 0.276 87 P C -0.785 176.431 177.300 -0.141 0.000 1.252 87 P CA -0.197 62.730 63.100 -0.287 0.000 0.802 87 P CB 1.331 32.961 31.700 -0.117 0.000 1.035 88 T N -3.058 111.456 114.554 -0.067 0.000 2.926 88 T HA 0.380 4.730 4.350 0.000 0.000 0.289 88 T C 1.137 175.821 174.700 -0.026 0.000 1.054 88 T CA -0.845 61.226 62.100 -0.049 0.000 1.015 88 T CB 1.460 70.300 68.868 -0.048 0.000 1.167 88 T HN 0.174 nan 8.240 nan 0.000 0.526 89 K N 0.181 120.566 120.400 -0.024 0.000 2.113 89 K HA -0.174 4.146 4.320 0.000 0.000 0.208 89 K C 2.099 178.694 176.600 -0.010 0.000 1.047 89 K CA 1.851 58.129 56.287 -0.014 0.000 0.928 89 K CB -0.145 32.346 32.500 -0.015 0.000 0.716 89 K HN 0.822 nan 8.250 nan 0.000 0.446 90 E N 0.755 120.945 120.200 -0.016 0.000 2.333 90 E HA -0.167 4.184 4.350 0.000 0.000 0.198 90 E C -0.468 176.135 176.600 0.004 0.000 1.007 90 E CA 0.246 56.639 56.400 -0.012 0.000 0.845 90 E CB 0.264 29.947 29.700 -0.029 0.000 0.766 90 E HN 0.038 nan 8.360 nan 0.000 0.507 91 R N 0.334 120.844 120.500 0.018 0.000 3.146 91 R HA -0.192 4.148 4.340 0.000 0.000 0.250 91 R C 0.260 176.591 176.300 0.053 0.000 0.912 91 R CA 0.871 57.001 56.100 0.049 0.000 0.633 91 R CB -2.036 28.293 30.300 0.047 0.000 1.180 91 R HN 0.414 nan 8.270 nan 0.000 0.464 92 K N -0.146 120.286 120.400 0.054 0.000 2.097 92 K HA 0.053 4.373 4.320 0.000 0.000 0.205 92 K C 1.181 177.829 176.600 0.080 0.000 1.050 92 K CA 0.794 57.110 56.287 0.049 0.000 0.938 92 K CB 0.206 32.727 32.500 0.034 0.000 0.718 92 K HN 0.165 nan 8.250 nan 0.000 0.442 93 I N 1.967 122.617 120.570 0.133 0.000 2.428 93 I HA 0.032 4.202 4.170 0.000 0.000 0.296 93 I C 0.795 176.972 176.117 0.099 0.000 0.985 93 I CA -0.273 61.104 61.300 0.128 0.000 1.260 93 I CB 1.431 39.549 38.000 0.198 0.000 1.389 93 I HN 0.092 nan 8.210 nan 0.000 0.484 94 S N 6.376 122.133 115.700 0.096 0.000 2.614 94 S HA 0.689 5.159 4.470 0.000 0.000 0.265 94 S C -0.531 174.077 174.600 0.015 0.000 1.303 94 S CA -0.578 57.673 58.200 0.084 0.000 1.000 94 S CB 1.868 65.165 63.200 0.162 0.000 0.935 94 S HN 0.474 nan 8.310 nan 0.000 0.551 95 L N 0.531 121.657 121.223 -0.161 0.000 2.591 95 L HA 0.549 4.889 4.340 0.000 0.000 0.257 95 L C -2.892 173.773 176.870 -0.341 0.000 0.935 95 L CA -1.290 53.365 54.840 -0.308 0.000 0.873 95 L CB 1.816 43.794 42.059 -0.135 0.000 1.397 95 L HN 0.557 nan 8.230 nan 0.000 0.414 96 P HA 0.428 nan 4.420 nan 0.000 0.275 96 P C -1.225 175.998 177.300 -0.127 0.000 1.227 96 P CA -0.037 62.922 63.100 -0.236 0.000 0.781 96 P CB 0.596 32.183 31.700 -0.189 0.000 0.906 97 L N 2.764 123.937 121.223 -0.083 0.000 2.317 97 L HA 0.434 4.774 4.340 0.000 0.000 0.281 97 L C 0.920 177.771 176.870 -0.032 0.000 1.024 97 L CA -0.548 54.265 54.840 -0.045 0.000 0.810 97 L CB 1.207 43.246 42.059 -0.032 0.000 1.240 97 L HN 0.324 nan 8.230 nan 0.000 0.427 98 E N 0.000 120.189 120.200 -0.018 0.000 2.725 98 E HA 0.000 4.350 4.350 0.000 0.000 0.291 98 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 98 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440