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 2dqg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 1 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 2 I N 1.287 121.825 120.570 -0.053 0.000 2.588 2 I HA 0.256 4.427 4.170 0.002 0.000 0.283 2 I C 0.008 176.097 176.117 -0.048 0.000 1.119 2 I CA -0.384 60.891 61.300 -0.041 0.000 1.419 2 I CB 0.780 38.753 38.000 -0.046 0.000 1.394 2 I HN 0.049 nan 8.210 nan 0.000 0.562 3 V N 7.560 127.458 119.914 -0.027 0.000 2.384 3 V HA 0.305 4.426 4.120 0.002 0.000 0.287 3 V C -0.202 175.886 176.094 -0.010 0.000 1.020 3 V CA -0.644 61.646 62.300 -0.018 0.000 0.850 3 V CB 1.427 33.248 31.823 -0.003 0.000 0.987 3 V HN 0.328 nan 8.190 nan 0.000 0.436 4 L N 4.647 125.861 121.223 -0.015 0.000 2.282 4 L HA 0.607 4.948 4.340 0.002 0.000 0.288 4 L C 0.442 177.331 176.870 0.031 0.000 1.033 4 L CA 0.358 55.192 54.840 -0.010 0.000 0.807 4 L CB 1.703 43.725 42.059 -0.060 0.000 1.209 4 L HN 0.623 nan 8.230 nan 0.000 0.423 5 T N 3.215 117.798 114.554 0.049 0.000 2.792 5 T HA 0.527 4.878 4.350 0.002 0.000 0.280 5 T C -0.386 174.369 174.700 0.093 0.000 0.990 5 T CA -0.634 61.507 62.100 0.068 0.000 0.960 5 T CB 1.179 70.083 68.868 0.060 0.000 0.939 5 T HN 0.428 nan 8.240 nan 0.000 0.439 6 Q N 1.688 121.552 119.800 0.107 0.000 2.322 6 Q HA 0.679 5.020 4.340 0.002 0.000 0.265 6 Q C -0.718 175.348 176.000 0.110 0.000 0.985 6 Q CA -0.688 55.196 55.803 0.136 0.000 0.849 6 Q CB 2.095 30.929 28.738 0.161 0.000 1.274 6 Q HN 0.565 nan 8.270 nan 0.000 0.449 7 S N 2.646 118.412 115.700 0.110 0.000 2.548 7 S HA 0.616 5.087 4.470 0.002 0.000 0.276 7 S C -2.555 172.090 174.600 0.074 0.000 1.129 7 S CA -1.328 56.920 58.200 0.079 0.000 0.931 7 S CB 1.324 64.563 63.200 0.065 0.000 1.068 7 S HN 0.407 nan 8.310 nan 0.000 0.480 8 P HA 0.327 nan 4.420 nan 0.000 0.274 8 P C 0.254 177.583 177.300 0.049 0.000 1.256 8 P CA -0.351 62.775 63.100 0.043 0.000 0.795 8 P CB 0.808 32.526 31.700 0.029 0.000 1.038 9 A N 0.582 123.426 122.820 0.040 0.000 1.975 9 A HA 0.140 4.461 4.320 0.002 0.000 0.215 9 A C 0.918 178.520 177.584 0.030 0.000 1.170 9 A CA 1.226 53.286 52.037 0.038 0.000 0.656 9 A CB -0.574 18.447 19.000 0.035 0.000 0.821 9 A HN 0.613 nan 8.150 nan 0.000 0.449 10 T N -0.695 113.875 114.554 0.027 0.000 2.906 10 T HA 0.621 4.972 4.350 0.002 0.000 0.295 10 T C -1.229 173.486 174.700 0.025 0.000 1.061 10 T CA -0.326 61.789 62.100 0.025 0.000 1.000 10 T CB 1.828 70.704 68.868 0.015 0.000 1.103 10 T HN 0.276 nan 8.240 nan 0.000 0.486 11 L N 1.499 122.740 121.223 0.031 0.000 2.543 11 L HA 0.672 5.013 4.340 0.002 0.000 0.265 11 L C -1.030 175.863 176.870 0.037 0.000 0.945 11 L CA -0.406 54.450 54.840 0.027 0.000 0.869 11 L CB 1.965 44.037 42.059 0.022 0.000 1.294 11 L HN 0.669 nan 8.230 nan 0.000 0.405 12 S N 3.214 118.927 115.700 0.021 0.000 2.437 12 S HA 0.784 5.255 4.470 0.002 0.000 0.305 12 S C -1.120 173.503 174.600 0.039 0.000 1.109 12 S CA -0.381 57.827 58.200 0.014 0.000 1.099 12 S CB 1.607 64.797 63.200 -0.017 0.000 1.004 12 S HN 0.499 nan 8.310 nan 0.000 0.475 13 V N 4.170 124.139 119.914 0.092 0.000 3.049 13 V HA 0.647 4.768 4.120 0.002 0.000 0.309 13 V C -0.634 175.554 176.094 0.157 0.000 1.148 13 V CA -0.436 61.928 62.300 0.107 0.000 0.990 13 V CB 2.569 34.453 31.823 0.102 0.000 1.039 13 V HN 0.870 nan 8.190 nan 0.000 0.430 14 T N 6.659 121.273 114.554 0.100 0.000 2.806 14 T HA 0.457 4.808 4.350 0.002 0.000 0.290 14 T C -2.730 172.030 174.700 0.100 0.000 0.966 14 T CA -0.887 61.276 62.100 0.104 0.000 1.060 14 T CB 1.379 70.276 68.868 0.049 0.000 0.927 14 T HN 0.578 nan 8.240 nan 0.000 0.485 15 P HA 0.149 nan 4.420 nan 0.000 0.264 15 P C 1.077 178.376 177.300 -0.000 0.000 1.179 15 P CA 1.115 64.241 63.100 0.043 0.000 0.763 15 P CB 0.280 32.018 31.700 0.063 0.000 0.806 16 G N 1.555 110.329 108.800 -0.044 0.000 2.254 16 G HA2 -0.192 3.769 3.960 0.002 0.000 0.225 16 G HA3 -0.192 3.769 3.960 0.002 0.000 0.225 16 G C 0.342 175.211 174.900 -0.052 0.000 1.003 16 G CA -0.434 44.639 45.100 -0.045 0.000 0.622 16 G HN 0.551 nan 8.290 nan 0.000 0.507 17 N N 0.793 119.466 118.700 -0.045 0.000 2.495 17 N HA 0.604 5.345 4.740 0.002 0.000 0.280 17 N C -0.255 175.206 175.510 -0.082 0.000 1.168 17 N CA 0.183 53.204 53.050 -0.048 0.000 0.978 17 N CB 1.424 39.896 38.487 -0.024 0.000 1.191 17 N HN 0.240 nan 8.380 nan 0.000 0.497 18 S N -0.040 115.608 115.700 -0.085 0.000 2.608 18 S HA 0.648 5.119 4.470 0.002 0.000 0.291 18 S C 0.044 174.579 174.600 -0.109 0.000 1.146 18 S CA -0.779 57.350 58.200 -0.117 0.000 1.043 18 S CB 1.457 64.590 63.200 -0.111 0.000 1.037 18 S HN 0.409 nan 8.310 nan 0.000 0.520 19 V N -0.683 119.144 119.914 -0.145 0.000 3.160 19 V HA 0.963 5.083 4.120 0.002 0.000 0.310 19 V C -0.569 175.428 176.094 -0.161 0.000 1.181 19 V CA -0.705 61.516 62.300 -0.133 0.000 1.047 19 V CB 1.870 33.613 31.823 -0.133 0.000 1.068 19 V HN 0.714 nan 8.190 nan 0.000 0.441 20 S N 1.468 117.086 115.700 -0.137 0.000 2.614 20 S HA 0.769 5.240 4.470 0.002 0.000 0.288 20 S C -1.123 173.400 174.600 -0.128 0.000 1.137 20 S CA -0.654 57.459 58.200 -0.145 0.000 0.992 20 S CB 0.845 63.988 63.200 -0.095 0.000 1.026 20 S HN 0.826 nan 8.310 nan 0.000 0.486 21 L N 3.303 124.415 121.223 -0.185 0.000 2.307 21 L HA 0.622 4.963 4.340 0.002 0.000 0.284 21 L C 0.352 177.241 176.870 0.032 0.000 1.023 21 L CA -0.762 54.017 54.840 -0.102 0.000 0.810 21 L CB 1.838 43.787 42.059 -0.183 0.000 1.231 21 L HN 0.576 nan 8.230 nan 0.000 0.423 22 S N 1.775 117.568 115.700 0.155 0.000 2.578 22 S HA 0.596 5.067 4.470 0.002 0.000 0.283 22 S C -0.801 174.023 174.600 0.374 0.000 1.195 22 S CA -0.444 57.907 58.200 0.252 0.000 1.050 22 S CB 1.399 64.688 63.200 0.148 0.000 1.012 22 S HN 0.773 nan 8.310 nan 0.000 0.511 23 c N 5.519 124.356 118.600 0.396 0.000 2.705 23 c HA 0.653 5.224 4.570 0.002 0.000 0.369 23 c C -0.985 173.263 174.090 0.262 0.000 1.069 23 c CA -0.562 55.931 56.329 0.272 0.000 1.260 23 c CB -0.112 42.465 42.510 0.111 0.000 1.764 23 c HN 1.081 nan 8.230 nan 0.000 0.469 24 R N 3.650 124.255 120.500 0.175 0.000 2.637 24 R HA 0.824 5.165 4.340 0.002 0.000 0.291 24 R C -0.332 176.039 176.300 0.119 0.000 0.963 24 R CA -0.262 55.942 56.100 0.173 0.000 0.901 24 R CB 1.959 32.328 30.300 0.116 0.000 1.160 24 R HN 0.845 nan 8.270 nan 0.000 0.457 25 A N 0.665 123.567 122.820 0.138 0.000 2.325 25 A HA 0.306 4.627 4.320 0.002 0.000 0.333 25 A C 0.890 178.509 177.584 0.059 0.000 1.155 25 A CA -0.667 51.414 52.037 0.074 0.000 0.814 25 A CB 1.147 20.195 19.000 0.080 0.000 1.206 25 A HN 0.883 nan 8.150 nan 0.000 0.482 26 S N 0.740 116.459 115.700 0.031 0.000 2.469 26 S HA -0.052 4.419 4.470 0.002 0.000 0.238 26 S C 0.619 175.235 174.600 0.028 0.000 0.998 26 S CA 1.266 59.481 58.200 0.026 0.000 0.957 26 S CB -0.578 62.630 63.200 0.013 0.000 0.764 26 S HN 0.947 nan 8.310 nan 0.000 0.514 27 Q N -0.608 119.213 119.800 0.034 0.000 2.648 27 Q HA 0.610 4.951 4.340 0.002 0.000 0.300 27 Q C -1.019 175.014 176.000 0.055 0.000 0.954 27 Q CA -0.956 54.869 55.803 0.036 0.000 0.757 27 Q CB 1.028 29.781 28.738 0.026 0.000 1.482 27 Q HN -0.021 nan 8.270 nan 0.000 0.437 28 S N 0.185 115.918 115.700 0.055 0.000 2.562 28 S HA 0.326 4.797 4.470 0.002 0.000 0.281 28 S C 0.492 175.139 174.600 0.080 0.000 1.333 28 S CA -0.300 57.945 58.200 0.076 0.000 1.052 28 S CB -0.100 63.134 63.200 0.056 0.000 0.884 28 S HN 0.598 nan 8.310 nan 0.000 0.506 29 I N 1.683 122.325 120.570 0.121 0.000 4.026 29 I HA 0.484 4.655 4.170 0.002 0.000 0.324 29 I C 0.950 177.139 176.117 0.121 0.000 1.474 29 I CA -0.305 61.044 61.300 0.082 0.000 1.107 29 I CB -0.367 37.632 38.000 -0.001 0.000 1.345 29 I HN 0.839 nan 8.210 nan 0.000 0.531 30 G N 4.091 112.985 108.800 0.156 0.000 2.646 30 G HA2 -0.447 3.514 3.960 0.002 0.000 0.324 30 G HA3 -0.447 3.514 3.960 0.002 0.000 0.324 30 G C 0.569 175.622 174.900 0.255 0.000 1.195 30 G CA 1.054 46.247 45.100 0.155 0.000 0.976 30 G HN 0.764 nan 8.290 nan 0.000 0.546 31 N N 1.382 120.206 118.700 0.207 0.000 2.200 31 N HA 0.088 4.829 4.740 0.002 0.000 0.224 31 N C 0.274 175.886 175.510 0.170 0.000 1.179 31 N CA 0.350 53.558 53.050 0.263 0.000 0.877 31 N CB -0.232 38.383 38.487 0.214 0.000 1.072 31 N HN 0.491 nan 8.380 nan 0.000 0.519 32 N N 1.477 120.205 118.700 0.047 0.000 3.243 32 N HA 0.047 4.788 4.740 0.002 0.000 0.310 32 N C -0.891 174.220 175.510 -0.665 0.000 1.313 32 N CA 0.040 52.998 53.050 -0.153 0.000 1.204 32 N CB 0.499 38.978 38.487 -0.014 0.000 1.483 32 N HN 0.283 nan 8.380 nan 0.000 0.553 33 L N 1.920 122.606 121.223 -0.895 0.000 2.409 33 L HA 0.390 4.731 4.340 0.002 0.000 0.272 33 L C -1.033 175.209 176.870 -1.047 0.000 0.980 33 L CA -0.410 53.757 54.840 -1.122 0.000 0.826 33 L CB 1.430 42.564 42.059 -1.543 0.000 1.268 33 L HN 0.281 nan 8.230 nan 0.000 0.407 34 H N 2.891 121.639 119.070 -0.537 0.000 2.621 34 H HA 0.388 4.945 4.556 0.002 0.000 0.360 34 H C -1.483 173.579 175.328 -0.442 0.000 1.163 34 H CA -0.445 55.362 56.048 -0.402 0.000 1.194 34 H CB 1.423 30.970 29.762 -0.358 0.000 1.649 34 H HN 0.573 nan 8.280 nan 0.000 0.532 35 W N 1.281 122.571 121.300 -0.017 0.000 2.587 35 W HA 0.418 5.079 4.660 0.001 0.000 0.324 35 W C -0.884 175.584 176.519 -0.085 0.000 1.040 35 W CA -0.504 56.874 57.345 0.054 0.000 1.222 35 W CB 1.000 30.504 29.460 0.073 0.000 1.381 35 W HN 0.403 nan 8.180 nan 0.000 0.483 36 Y N 1.326 121.857 120.300 0.385 0.000 2.524 36 Y HA 0.390 4.941 4.550 0.001 0.000 0.344 36 Y C 0.073 176.069 175.900 0.161 0.000 1.012 36 Y CA -1.244 56.998 58.100 0.237 0.000 1.068 36 Y CB 2.249 40.852 38.460 0.237 0.000 1.249 36 Y HN 0.340 nan 8.280 nan 0.000 0.468 37 Q N 2.301 122.177 119.800 0.126 0.000 2.345 37 Q HA 0.540 4.881 4.340 0.002 0.000 0.268 37 Q C -1.698 174.257 176.000 -0.075 0.000 1.054 37 Q CA -0.932 54.727 55.803 -0.240 0.000 0.835 37 Q CB 2.331 30.837 28.738 -0.388 0.000 1.339 37 Q HN 0.787 nan 8.270 nan 0.000 0.447 38 Q N 2.629 122.344 119.800 -0.142 0.000 2.280 38 Q HA 0.340 4.681 4.340 0.002 0.000 0.259 38 Q C -1.595 174.367 176.000 -0.063 0.000 0.964 38 Q CA -0.796 54.990 55.803 -0.028 0.000 0.844 38 Q CB 1.447 30.243 28.738 0.097 0.000 1.334 38 Q HN 0.464 nan 8.270 nan 0.000 0.423 39 K N 1.512 121.884 120.400 -0.047 0.000 2.095 39 K HA 0.450 4.771 4.320 0.002 0.000 0.252 39 K C -0.355 176.198 176.600 -0.077 0.000 0.977 39 K CA -0.700 55.560 56.287 -0.045 0.000 0.900 39 K CB 1.591 34.082 32.500 -0.015 0.000 1.060 39 K HN 0.643 nan 8.250 nan 0.000 0.449 40 S N 2.142 117.752 115.700 -0.150 0.000 2.552 40 S HA -0.028 4.443 4.470 0.002 0.000 0.289 40 S C 0.010 174.388 174.600 -0.371 0.000 1.304 40 S CA 0.049 58.019 58.200 -0.383 0.000 1.063 40 S CB -0.290 62.562 63.200 -0.579 0.000 0.848 40 S HN 0.645 nan 8.310 nan 0.000 0.499 41 H N -0.570 118.505 119.070 0.007 0.000 2.791 41 H HA -0.130 4.427 4.556 0.002 0.000 0.302 41 H C 0.032 175.361 175.328 0.001 0.000 1.198 41 H CA 1.193 57.242 56.048 0.002 0.000 1.145 41 H CB -1.799 27.966 29.762 0.005 0.000 1.385 41 H HN 0.725 nan 8.280 nan 0.000 0.409 42 E N -0.618 119.611 120.200 0.048 0.000 2.429 42 E HA 0.538 4.889 4.350 0.002 0.000 0.276 42 E C -0.447 176.156 176.600 0.005 0.000 0.953 42 E CA -0.720 55.698 56.400 0.030 0.000 0.787 42 E CB 2.010 31.723 29.700 0.021 0.000 1.307 42 E HN 0.101 nan 8.360 nan 0.000 0.458 43 S N 1.528 117.231 115.700 0.005 0.000 2.632 43 S HA 0.415 4.885 4.470 0.002 0.000 0.271 43 S C -2.389 172.214 174.600 0.005 0.000 1.260 43 S CA -1.095 57.100 58.200 -0.008 0.000 1.010 43 S CB 0.799 63.999 63.200 0.001 0.000 0.965 43 S HN 0.275 nan 8.310 nan 0.000 0.534 44 P HA 0.226 nan 4.420 nan 0.000 0.269 44 P C -0.639 176.769 177.300 0.179 0.000 1.209 44 P CA -0.188 62.952 63.100 0.067 0.000 0.776 44 P CB 0.428 32.079 31.700 -0.082 0.000 0.876 45 R N 2.895 123.527 120.500 0.219 0.000 2.476 45 R HA 0.387 4.728 4.340 0.002 0.000 0.305 45 R C -1.061 175.280 176.300 0.068 0.000 0.965 45 R CA -1.065 55.113 56.100 0.130 0.000 0.867 45 R CB 0.668 30.977 30.300 0.014 0.000 1.176 45 R HN 0.334 nan 8.270 nan 0.000 0.447 46 L N 6.047 127.221 121.223 -0.082 0.000 2.477 46 L HA 0.101 4.442 4.340 0.002 0.000 0.272 46 L C 0.103 176.818 176.870 -0.258 0.000 1.157 46 L CA 0.657 55.224 54.840 -0.454 0.000 0.889 46 L CB 0.631 42.439 42.059 -0.418 0.000 1.158 46 L HN 0.837 nan 8.230 nan 0.000 0.473 47 L N 5.330 126.412 121.223 -0.235 0.000 2.269 47 L HA 0.266 4.607 4.340 0.002 0.000 0.200 47 L C 0.148 176.974 176.870 -0.075 0.000 1.069 47 L CA 0.159 54.886 54.840 -0.188 0.000 0.804 47 L CB 0.033 41.946 42.059 -0.244 0.000 0.987 47 L HN 0.446 nan 8.230 nan 0.000 0.468 48 I N 0.794 121.374 120.570 0.018 0.000 2.647 48 I HA 0.263 4.434 4.170 0.002 0.000 0.295 48 I C -0.639 175.535 176.117 0.094 0.000 1.078 48 I CA -0.462 60.904 61.300 0.110 0.000 1.048 48 I CB 2.050 40.200 38.000 0.251 0.000 1.239 48 I HN 0.163 nan 8.210 nan 0.000 0.421 49 K N 4.067 124.523 120.400 0.094 0.000 2.328 49 K HA 0.536 4.857 4.320 0.002 0.000 0.246 49 K C -1.233 175.510 176.600 0.238 0.000 0.955 49 K CA -0.623 55.719 56.287 0.093 0.000 0.817 49 K CB 1.471 33.922 32.500 -0.081 0.000 1.208 49 K HN 0.337 nan 8.250 nan 0.000 0.432 50 Y N 1.195 121.706 120.300 0.352 0.000 3.001 50 Y HA -0.326 4.225 4.550 0.001 0.000 0.199 50 Y C 1.089 177.050 175.900 0.102 0.000 1.320 50 Y CA 1.075 59.250 58.100 0.126 0.000 0.974 50 Y CB -2.361 36.176 38.460 0.129 0.000 1.291 50 Y HN 1.082 nan 8.280 nan 0.000 0.465 51 A N -1.164 121.753 122.820 0.162 0.000 2.066 51 A HA -0.404 3.917 4.320 0.002 0.000 0.231 51 A C 1.753 179.534 177.584 0.329 0.000 0.465 51 A CA 3.151 55.371 52.037 0.304 0.000 1.110 51 A CB -2.010 17.247 19.000 0.430 0.000 1.434 51 A HN 1.802 nan 8.150 nan 0.000 0.706 52 S N -1.522 114.332 115.700 0.255 0.000 2.820 52 S HA 0.351 4.822 4.470 0.002 0.000 0.265 52 S C 0.100 174.794 174.600 0.157 0.000 1.043 52 S CA 0.527 58.843 58.200 0.193 0.000 1.245 52 S CB 0.011 63.303 63.200 0.154 0.000 1.187 52 S HN 0.762 nan 8.310 nan 0.000 0.673 53 Q N 2.295 122.203 119.800 0.180 0.000 2.304 53 Q HA 0.468 4.809 4.340 0.002 0.000 0.260 53 Q C -0.386 175.683 176.000 0.114 0.000 0.965 53 Q CA -0.076 55.814 55.803 0.144 0.000 0.898 53 Q CB 0.935 29.781 28.738 0.180 0.000 1.196 53 Q HN 0.293 nan 8.270 nan 0.000 0.402 54 S N 2.111 117.862 115.700 0.085 0.000 2.600 54 S HA 0.299 4.769 4.470 0.002 0.000 0.265 54 S C 0.103 174.732 174.600 0.048 0.000 1.325 54 S CA -0.326 57.914 58.200 0.066 0.000 1.002 54 S CB 0.483 63.717 63.200 0.057 0.000 0.921 54 S HN 0.376 nan 8.310 nan 0.000 0.554 55 I N 1.690 122.277 120.570 0.029 0.000 2.465 55 I HA 0.254 4.425 4.170 0.002 0.000 0.291 55 I C 0.508 176.631 176.117 0.011 0.000 1.014 55 I CA -0.432 60.872 61.300 0.007 0.000 1.093 55 I CB 1.541 39.524 38.000 -0.029 0.000 1.267 55 I HN 0.553 nan 8.210 nan 0.000 0.431 56 S N 3.884 119.590 115.700 0.011 0.000 2.537 56 S HA 0.354 4.825 4.470 0.002 0.000 0.286 56 S C 1.194 175.799 174.600 0.009 0.000 1.299 56 S CA 1.085 59.293 58.200 0.014 0.000 1.067 56 S CB 0.230 63.438 63.200 0.013 0.000 0.864 56 S HN 1.149 nan 8.310 nan 0.000 0.494 57 G N 3.848 112.657 108.800 0.015 0.000 2.217 57 G HA2 -0.190 3.770 3.960 0.002 0.000 0.246 57 G HA3 -0.190 3.770 3.960 0.002 0.000 0.246 57 G C 0.085 174.995 174.900 0.017 0.000 0.990 57 G CA 0.110 45.219 45.100 0.014 0.000 0.627 57 G HN 0.652 nan 8.290 nan 0.000 0.522 58 I N 2.081 122.661 120.570 0.017 0.000 2.396 58 I HA 0.370 4.541 4.170 0.002 0.000 0.292 58 I C -1.636 174.540 176.117 0.100 0.000 0.999 58 I CA -2.842 58.471 61.300 0.023 0.000 1.310 58 I CB 0.590 38.572 38.000 -0.030 0.000 1.404 58 I HN -0.132 nan 8.210 nan 0.000 0.496 59 P HA 0.095 nan 4.420 nan 0.000 0.266 59 P C 0.682 178.107 177.300 0.209 0.000 1.193 59 P CA 0.140 63.363 63.100 0.205 0.000 0.770 59 P CB 0.552 32.421 31.700 0.282 0.000 0.836 60 S N 1.817 117.575 115.700 0.098 0.000 2.447 60 S HA -0.139 4.332 4.470 0.002 0.000 0.233 60 S C 1.530 176.142 174.600 0.021 0.000 1.006 60 S CA 0.818 59.055 58.200 0.062 0.000 0.957 60 S CB -0.456 62.759 63.200 0.025 0.000 0.773 60 S HN 0.572 nan 8.310 nan 0.000 0.507 61 R N 0.263 120.734 120.500 -0.048 0.000 2.328 61 R HA 0.049 4.390 4.340 0.002 0.000 0.207 61 R C -0.450 175.666 176.300 -0.308 0.000 1.056 61 R CA 0.579 56.558 56.100 -0.202 0.000 1.016 61 R CB -0.500 29.614 30.300 -0.311 0.000 0.872 61 R HN 0.222 nan 8.270 nan 0.000 0.471 62 F N 1.855 121.769 119.950 -0.059 0.000 2.408 62 F HA 0.327 4.854 4.527 0.001 0.000 0.344 62 F C 0.308 176.064 175.800 -0.074 0.000 1.112 62 F CA -0.296 57.656 58.000 -0.080 0.000 1.096 62 F CB 1.741 40.715 39.000 -0.045 0.000 1.129 62 F HN 0.075 nan 8.300 nan 0.000 0.486 63 S N 1.292 117.026 115.700 0.058 0.000 2.537 63 S HA 0.879 5.350 4.470 0.002 0.000 0.270 63 S C -0.742 173.836 174.600 -0.037 0.000 1.142 63 S CA -0.905 57.307 58.200 0.021 0.000 0.870 63 S CB 1.573 64.770 63.200 -0.005 0.000 1.112 63 S HN 0.913 nan 8.310 nan 0.000 0.466 64 G N 0.488 109.300 108.800 0.020 0.000 2.481 64 G HA2 0.782 4.743 3.960 0.002 0.000 0.315 64 G HA3 0.782 4.743 3.960 0.002 0.000 0.315 64 G C -0.724 174.250 174.900 0.124 0.000 1.231 64 G CA -0.578 44.550 45.100 0.047 0.000 0.968 64 G HN 1.613 nan 8.290 nan 0.000 0.482 65 S N -1.007 114.795 115.700 0.171 0.000 2.596 65 S HA 0.953 5.424 4.470 0.002 0.000 0.270 65 S C -0.187 174.522 174.600 0.183 0.000 1.155 65 S CA -0.063 58.224 58.200 0.145 0.000 0.827 65 S CB 1.802 65.036 63.200 0.057 0.000 1.130 65 S HN 2.598 nan 8.310 nan 0.000 0.467 66 G N 0.092 108.922 108.800 0.050 0.000 2.357 66 G HA2 0.482 4.443 3.960 0.002 0.000 0.643 66 G HA3 0.482 4.443 3.960 0.002 0.000 0.643 66 G C -0.718 173.981 174.900 -0.336 0.000 1.358 66 G CA 0.043 44.990 45.100 -0.254 0.000 0.986 66 G HN 2.392 nan 8.290 nan 0.000 0.620 67 S N -1.080 114.181 115.700 -0.733 0.000 2.578 67 S HA 0.930 5.401 4.470 0.002 0.000 0.272 67 S C 0.954 175.310 174.600 -0.406 0.000 1.145 67 S CA 0.749 58.748 58.200 -0.334 0.000 0.835 67 S CB 1.277 64.427 63.200 -0.083 0.000 1.104 67 S HN 3.113 nan 8.310 nan 0.000 0.458 68 G N 1.735 110.512 108.800 -0.039 0.000 3.377 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.304 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.304 68 G C 0.838 175.799 174.900 0.102 0.000 1.366 68 G CA 1.437 46.541 45.100 0.007 0.000 1.020 68 G HN 2.338 nan 8.290 nan 0.000 0.621 69 T N -2.783 111.759 114.554 -0.020 0.000 3.041 69 T HA 0.397 4.747 4.350 0.002 0.000 0.276 69 T C 0.010 174.753 174.700 0.072 0.000 0.948 69 T CA 1.167 63.341 62.100 0.124 0.000 0.885 69 T CB 0.870 69.780 68.868 0.069 0.000 1.175 69 T HN 0.669 nan 8.240 nan 0.000 0.529 70 D N 0.440 120.690 120.400 -0.251 0.000 2.408 70 D HA 0.524 5.165 4.640 0.002 0.000 0.243 70 D C -1.463 174.545 176.300 -0.486 0.000 1.075 70 D CA -0.409 53.480 54.000 -0.185 0.000 0.832 70 D CB 1.051 41.772 40.800 -0.131 0.000 1.162 70 D HN 0.154 nan 8.370 nan 0.000 0.515 71 F N 0.610 120.634 119.950 0.124 0.000 2.603 71 F HA 0.472 5.000 4.527 0.001 0.000 0.317 71 F C 0.553 176.535 175.800 0.303 0.000 1.066 71 F CA -0.670 57.458 58.000 0.214 0.000 0.941 71 F CB 2.295 41.445 39.000 0.249 0.000 1.291 71 F HN 0.110 nan 8.300 nan 0.000 0.472 72 T N 0.077 114.906 114.554 0.458 0.000 2.916 72 T HA 0.712 5.063 4.350 0.002 0.000 0.305 72 T C -1.854 172.785 174.700 -0.101 0.000 1.119 72 T CA -0.747 61.474 62.100 0.202 0.000 1.008 72 T CB 1.800 70.698 68.868 0.050 0.000 1.129 72 T HN 0.641 nan 8.240 nan 0.000 0.480 73 L N 1.745 122.596 121.223 -0.620 0.000 2.322 73 L HA 0.830 5.171 4.340 0.002 0.000 0.281 73 L C -0.704 175.871 176.870 -0.491 0.000 1.014 73 L CA -0.103 54.160 54.840 -0.962 0.000 0.815 73 L CB 1.954 42.851 42.059 -1.937 0.000 1.247 73 L HN 0.879 nan 8.230 nan 0.000 0.421 74 S N 5.675 121.185 115.700 -0.317 0.000 2.503 74 S HA 0.714 5.185 4.470 0.002 0.000 0.301 74 S C -0.528 173.914 174.600 -0.264 0.000 1.087 74 S CA -0.405 57.650 58.200 -0.242 0.000 1.042 74 S CB 1.320 64.422 63.200 -0.164 0.000 1.043 74 S HN 0.537 nan 8.310 nan 0.000 0.489 75 I N 3.029 123.404 120.570 -0.326 0.000 2.437 75 I HA 0.271 4.442 4.170 0.002 0.000 0.279 75 I C -0.289 175.617 176.117 -0.352 0.000 1.028 75 I CA -0.607 60.403 61.300 -0.484 0.000 1.142 75 I CB 1.111 38.766 38.000 -0.575 0.000 1.266 75 I HN 0.465 nan 8.210 nan 0.000 0.461 76 N N 4.695 123.209 118.700 -0.310 0.000 2.405 76 N HA 0.008 4.749 4.740 0.002 0.000 0.260 76 N C 0.020 175.400 175.510 -0.217 0.000 1.152 76 N CA 0.913 53.836 53.050 -0.212 0.000 0.948 76 N CB 0.761 39.151 38.487 -0.160 0.000 1.111 76 N HN 0.690 nan 8.380 nan 0.000 0.485 77 S N 2.417 118.011 115.700 -0.177 0.000 3.551 77 S HA -0.144 4.327 4.470 0.002 0.000 0.547 77 S C -0.230 174.250 174.600 -0.200 0.000 0.699 77 S CA -0.186 57.922 58.200 -0.153 0.000 1.399 77 S CB -1.161 61.966 63.200 -0.121 0.000 0.922 77 S HN 0.353 nan 8.310 nan 0.000 0.818 78 V N 5.202 124.992 119.914 -0.206 0.000 2.763 78 V HA 0.231 4.352 4.120 0.002 0.000 0.306 78 V C 0.891 176.834 176.094 -0.251 0.000 1.059 78 V CA 0.364 62.505 62.300 -0.264 0.000 1.138 78 V CB 0.902 32.581 31.823 -0.240 0.000 0.940 78 V HN 0.706 nan 8.190 nan 0.000 0.489 79 E N 2.114 122.131 120.200 -0.305 0.000 2.281 79 E HA 0.364 4.715 4.350 0.002 0.000 0.262 79 E C 0.955 177.321 176.600 -0.390 0.000 0.933 79 E CA -0.570 55.684 56.400 -0.243 0.000 0.809 79 E CB 1.619 31.231 29.700 -0.146 0.000 1.242 79 E HN 0.621 nan 8.360 nan 0.000 0.418 80 T N 0.946 115.372 114.554 -0.213 0.000 2.803 80 T HA -0.189 4.162 4.350 0.002 0.000 0.269 80 T C 1.344 175.980 174.700 -0.107 0.000 1.052 80 T CA 1.877 63.904 62.100 -0.121 0.000 1.136 80 T CB -0.028 68.886 68.868 0.076 0.000 0.864 80 T HN 0.550 nan 8.240 nan 0.000 0.467 81 E N 1.173 121.331 120.200 -0.071 0.000 2.409 81 E HA -0.117 4.234 4.350 0.002 0.000 0.198 81 E C 0.861 177.471 176.600 0.016 0.000 1.024 81 E CA 0.904 57.307 56.400 0.004 0.000 0.861 81 E CB -0.104 29.615 29.700 0.031 0.000 0.788 81 E HN 0.387 nan 8.360 nan 0.000 0.521 82 D N 0.361 120.701 120.400 -0.100 0.000 2.349 82 D HA 0.039 4.680 4.640 0.002 0.000 0.215 82 D C -0.340 176.017 176.300 0.095 0.000 1.016 82 D CA 0.155 54.187 54.000 0.053 0.000 0.870 82 D CB -0.087 40.705 40.800 -0.013 0.000 0.917 82 D HN 0.101 nan 8.370 nan 0.000 0.524 83 F N 1.213 121.261 119.950 0.164 0.000 2.504 83 F HA 0.473 5.000 4.527 0.001 0.000 0.369 83 F C 1.525 177.384 175.800 0.098 0.000 1.082 83 F CA 0.051 58.134 58.000 0.139 0.000 1.216 83 F CB 0.891 39.936 39.000 0.075 0.000 1.108 83 F HN -0.055 nan 8.300 nan 0.000 0.554 84 G N 2.714 111.694 108.800 0.299 0.000 2.367 84 G HA2 0.269 4.230 3.960 0.002 0.000 0.272 84 G HA3 0.269 4.230 3.960 0.002 0.000 0.272 84 G C -1.542 173.369 174.900 0.019 0.000 1.271 84 G CA -1.120 44.027 45.100 0.079 0.000 0.893 84 G HN 0.202 nan 8.290 nan 0.000 0.485 85 M N 0.099 119.606 119.600 -0.157 0.000 2.367 85 M HA 0.599 5.080 4.480 0.002 0.000 0.339 85 M C -1.372 174.632 176.300 -0.493 0.000 1.177 85 M CA -0.463 54.690 55.300 -0.245 0.000 1.068 85 M CB 1.076 33.530 32.600 -0.242 0.000 1.602 85 M HN 0.501 nan 8.290 nan 0.000 0.457 86 Y N 1.780 121.902 120.300 -0.297 0.000 2.361 86 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 86 Y C -0.983 174.805 175.900 -0.187 0.000 0.965 86 Y CA -0.477 57.584 58.100 -0.065 0.000 1.091 86 Y CB 1.525 40.047 38.460 0.103 0.000 1.182 86 Y HN 0.440 nan 8.280 nan 0.000 0.450 87 F N 2.245 122.440 119.950 0.408 0.000 2.551 87 F HA 0.632 5.159 4.527 0.001 0.000 0.316 87 F C -0.108 175.829 175.800 0.228 0.000 1.089 87 F CA -1.310 56.867 58.000 0.296 0.000 0.915 87 F CB 1.326 40.438 39.000 0.185 0.000 1.186 87 F HN 0.527 nan 8.300 nan 0.000 0.456 88 c N 1.564 120.220 118.600 0.093 0.000 2.397 88 c HA 0.850 5.421 4.570 0.002 0.000 0.343 88 c C -0.640 173.350 174.090 -0.166 0.000 1.188 88 c CA -0.646 55.394 56.329 -0.483 0.000 1.992 88 c CB 1.297 43.139 42.510 -1.113 0.000 2.358 88 c HN 0.897 nan 8.230 nan 0.000 0.518 89 Q N 1.573 121.186 119.800 -0.311 0.000 2.289 89 Q HA 0.493 4.834 4.340 0.002 0.000 0.270 89 Q C -1.428 174.273 176.000 -0.497 0.000 1.038 89 Q CA -0.100 55.453 55.803 -0.417 0.000 0.812 89 Q CB 2.201 30.640 28.738 -0.498 0.000 1.300 89 Q HN 0.953 nan 8.270 nan 0.000 0.427 90 Q N 0.800 120.312 119.800 -0.481 0.000 2.245 90 Q HA 0.509 4.850 4.340 0.002 0.000 0.256 90 Q C -0.386 175.361 176.000 -0.420 0.000 0.942 90 Q CA -0.312 55.215 55.803 -0.460 0.000 0.896 90 Q CB 1.860 30.401 28.738 -0.329 0.000 1.272 90 Q HN 0.546 nan 8.270 nan 0.000 0.442 91 S N 0.831 116.292 115.700 -0.399 0.000 2.730 91 S HA 0.110 4.581 4.470 0.002 0.000 0.244 91 S C 0.638 175.199 174.600 -0.064 0.000 1.022 91 S CA -0.238 57.673 58.200 -0.481 0.000 1.014 91 S CB -0.229 62.693 63.200 -0.463 0.000 0.963 91 S HN 0.727 nan 8.310 nan 0.000 0.540 92 N N 1.902 120.583 118.700 -0.033 0.000 2.188 92 N HA 0.006 4.747 4.740 0.002 0.000 0.184 92 N C -0.293 175.294 175.510 0.128 0.000 1.018 92 N CA 0.914 53.997 53.050 0.056 0.000 0.858 92 N CB 0.220 38.717 38.487 0.016 0.000 0.989 92 N HN 0.420 nan 8.380 nan 0.000 0.426 93 S N -0.941 114.849 115.700 0.151 0.000 2.569 93 S HA 0.275 4.746 4.470 0.002 0.000 0.280 93 S C -1.419 173.343 174.600 0.269 0.000 1.111 93 S CA -0.760 57.554 58.200 0.190 0.000 0.887 93 S CB 2.027 65.284 63.200 0.095 0.000 1.095 93 S HN 0.242 nan 8.310 nan 0.000 0.476 94 W N 4.971 126.312 121.300 0.068 0.000 2.417 94 W HA 0.425 5.086 4.660 0.002 0.000 0.317 94 W C -2.470 174.036 176.519 -0.023 0.000 1.121 94 W CA -1.791 55.542 57.345 -0.021 0.000 1.208 94 W CB 0.771 30.170 29.460 -0.101 0.000 1.253 94 W HN 0.480 nan 8.180 nan 0.000 0.533 95 P HA 0.112 nan 4.420 nan 0.000 0.278 95 P C -1.016 175.817 177.300 -0.778 0.000 1.238 95 P CA 0.003 62.077 63.100 -1.709 0.000 0.794 95 P CB 0.930 31.845 31.700 -1.309 0.000 0.955 96 Y N 0.917 120.689 120.300 -0.880 0.000 2.597 96 Y HA 0.255 4.806 4.550 0.001 0.000 0.336 96 Y C 1.579 177.188 175.900 -0.486 0.000 1.216 96 Y CA -0.226 57.605 58.100 -0.449 0.000 1.463 96 Y CB -0.127 38.154 38.460 -0.298 0.000 1.303 96 Y HN 0.396 nan 8.280 nan 0.000 0.576 97 T N -0.091 114.296 114.554 -0.280 0.000 2.906 97 T HA 0.771 5.122 4.350 0.002 0.000 0.295 97 T C -1.007 173.456 174.700 -0.394 0.000 1.061 97 T CA -0.897 61.042 62.100 -0.269 0.000 1.000 97 T CB 1.472 70.243 68.868 -0.160 0.000 1.103 97 T HN 0.181 nan 8.240 nan 0.000 0.486 98 F N 0.138 120.016 119.950 -0.121 0.000 2.523 98 F HA 0.731 5.259 4.527 0.001 0.000 0.329 98 F C 1.182 176.953 175.800 -0.049 0.000 1.061 98 F CA -0.462 57.471 58.000 -0.111 0.000 0.967 98 F CB 1.746 40.631 39.000 -0.191 0.000 1.218 98 F HN 1.014 nan 8.300 nan 0.000 0.480 99 G N -0.169 108.770 108.800 0.232 0.000 2.528 99 G HA2 0.405 4.366 3.960 0.002 0.000 0.289 99 G HA3 0.405 4.366 3.960 0.002 0.000 0.289 99 G C 0.919 175.995 174.900 0.293 0.000 1.192 99 G CA -0.319 44.889 45.100 0.180 0.000 0.921 99 G HN 0.911 nan 8.290 nan 0.000 0.512 100 G N -1.160 107.772 108.800 0.219 0.000 2.498 100 G HA2 0.419 4.380 3.960 0.002 0.000 0.219 100 G HA3 0.419 4.380 3.960 0.002 0.000 0.219 100 G C 1.054 176.151 174.900 0.328 0.000 1.119 100 G CA 1.067 46.311 45.100 0.239 0.000 0.766 100 G HN 2.033 nan 8.290 nan 0.000 0.552 101 G N -2.172 106.769 108.800 0.234 0.000 2.692 101 G HA2 0.169 4.130 3.960 0.002 0.000 0.686 101 G HA3 0.169 4.130 3.960 0.002 0.000 0.686 101 G C -0.571 174.263 174.900 -0.110 0.000 1.243 101 G CA -0.348 44.633 45.100 -0.198 0.000 0.782 101 G HN 0.650 nan 8.290 nan 0.000 0.625 102 T N 1.738 116.217 114.554 -0.126 0.000 2.848 102 T HA 0.574 4.924 4.350 0.002 0.000 0.285 102 T C 0.117 174.830 174.700 0.021 0.000 0.995 102 T CA -0.615 61.489 62.100 0.008 0.000 0.970 102 T CB 1.810 70.731 68.868 0.089 0.000 0.976 102 T HN 0.718 nan 8.240 nan 0.000 0.441 103 K N 3.076 123.496 120.400 0.032 0.000 2.211 103 K HA 0.558 4.879 4.320 0.002 0.000 0.275 103 K C -1.153 175.521 176.600 0.123 0.000 1.024 103 K CA -0.780 55.547 56.287 0.066 0.000 0.887 103 K CB 0.686 33.202 32.500 0.027 0.000 1.084 103 K HN 0.344 nan 8.250 nan 0.000 0.463 104 L N 5.058 126.417 121.223 0.226 0.000 2.305 104 L HA 0.356 4.697 4.340 0.002 0.000 0.284 104 L C -1.160 175.912 176.870 0.335 0.000 1.013 104 L CA 0.207 55.211 54.840 0.274 0.000 0.819 104 L CB 1.126 43.389 42.059 0.341 0.000 1.227 104 L HN 0.783 nan 8.230 nan 0.000 0.417 105 E N 4.015 124.306 120.200 0.150 0.000 2.416 105 E HA 0.403 4.753 4.350 0.002 0.000 0.273 105 E C -0.723 175.510 176.600 -0.612 0.000 0.935 105 E CA -1.078 55.158 56.400 -0.274 0.000 0.784 105 E CB 2.222 31.801 29.700 -0.202 0.000 1.301 105 E HN 0.558 nan 8.360 nan 0.000 0.454 106 I N 1.510 121.262 120.570 -1.363 0.000 2.710 106 I HA 0.017 4.188 4.170 0.002 0.000 0.286 106 I C 0.368 176.318 176.117 -0.278 0.000 1.181 106 I CA -0.012 60.793 61.300 -0.825 0.000 1.430 106 I CB 0.466 38.036 38.000 -0.717 0.000 1.367 106 I HN 0.586 nan 8.210 nan 0.000 0.577 107 K N 0.000 120.345 120.400 -0.092 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 107 K CB 0.000 32.500 32.500 0.000 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543