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 3cew_1_B DATA FIRST_RESID 2 DATA SEQUENCE KNYQKXSVAQ DARVELHDSL ALTGAEVSIN HLPAGAGVPF VHSHKQNEEI DATA SEQUENCE YGILSGKGFI TIDGEKIELQ AGDWLRIAPD GKRQISAASD SPIGFLCIQV DATA SEQUENCE KAGSLEGYTX TDGVVQL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 2 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 3 N N 0.628 119.394 118.700 0.109 0.000 2.313 3 N HA 0.068 4.808 4.740 0.000 0.000 0.207 3 N C -1.124 174.495 175.510 0.182 0.000 1.141 3 N CA 0.000 53.117 53.050 0.111 0.000 0.830 3 N CB 0.119 38.671 38.487 0.108 0.000 1.008 3 N HN 0.389 nan 8.380 nan 0.000 0.481 4 Y N -2.089 118.204 120.300 -0.012 0.000 2.656 4 Y HA 0.478 5.028 4.550 0.000 0.000 0.334 4 Y C -1.973 173.918 175.900 -0.016 0.000 1.179 4 Y CA -1.277 56.814 58.100 -0.014 0.000 1.050 4 Y CB 0.950 39.404 38.460 -0.011 0.000 1.308 4 Y HN -0.234 nan 8.280 nan 0.000 0.456 5 Q N 2.141 121.857 119.800 -0.141 0.000 2.345 5 Q HA 0.502 4.842 4.340 0.000 0.000 0.275 5 Q C -1.631 174.391 176.000 0.037 0.000 1.063 5 Q CA -1.185 54.502 55.803 -0.193 0.000 0.819 5 Q CB 3.634 32.297 28.738 -0.125 0.000 1.356 5 Q HN 0.754 nan 8.270 nan 0.000 0.418 9 V N 2.046 121.949 119.914 -0.019 0.000 2.487 9 V HA 0.806 4.926 4.120 0.000 0.000 0.298 9 V C 0.580 176.651 176.094 -0.038 0.000 1.028 9 V CA -0.742 61.538 62.300 -0.033 0.000 0.860 9 V CB 1.456 33.250 31.823 -0.048 0.000 0.991 9 V HN 1.152 nan 8.190 nan 0.000 0.427 10 A N 2.910 125.708 122.820 -0.036 0.000 2.507 10 A HA 0.148 4.468 4.320 0.000 0.000 0.235 10 A C 1.346 178.897 177.584 -0.056 0.000 1.070 10 A CA 0.428 52.446 52.037 -0.032 0.000 0.768 10 A CB 0.105 19.093 19.000 -0.019 0.000 1.011 10 A HN 1.010 nan 8.150 nan 0.000 0.502 11 Q N -0.174 119.601 119.800 -0.042 0.000 2.112 11 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 11 Q C -0.162 175.776 176.000 -0.102 0.000 0.987 11 Q CA 2.086 57.855 55.803 -0.056 0.000 0.858 11 Q CB 0.012 28.737 28.738 -0.022 0.000 0.905 11 Q HN 0.796 nan 8.270 nan 0.000 0.420 12 D N -0.443 119.922 120.400 -0.059 0.000 2.772 12 D HA 0.271 4.911 4.640 0.000 0.000 0.272 12 D C -1.100 175.189 176.300 -0.019 0.000 1.314 12 D CA 0.055 54.039 54.000 -0.025 0.000 0.835 12 D CB 0.742 41.690 40.800 0.248 0.000 1.080 12 D HN 0.216 nan 8.370 nan 0.000 0.482 13 A N 0.786 123.524 122.820 -0.136 0.000 2.306 13 A HA 0.608 4.928 4.320 0.000 0.000 0.314 13 A C 0.208 177.718 177.584 -0.123 0.000 1.164 13 A CA -0.568 51.432 52.037 -0.062 0.000 0.822 13 A CB 0.972 19.943 19.000 -0.048 0.000 1.130 13 A HN 0.049 nan 8.150 nan 0.000 0.496 14 R N 0.787 121.276 120.500 -0.019 0.000 2.246 14 R HA 0.538 4.878 4.340 0.000 0.000 0.332 14 R C -0.745 175.535 176.300 -0.034 0.000 0.974 14 R CA -0.322 55.758 56.100 -0.033 0.000 0.837 14 R CB 1.374 31.702 30.300 0.048 0.000 1.145 14 R HN 0.711 nan 8.270 nan 0.000 0.467 15 V N -0.919 118.961 119.914 -0.058 0.000 3.206 15 V HA 0.571 4.691 4.120 0.000 0.000 0.305 15 V C -0.952 175.123 176.094 -0.032 0.000 1.257 15 V CA -1.200 61.080 62.300 -0.034 0.000 1.057 15 V CB 2.549 34.355 31.823 -0.030 0.000 1.075 15 V HN 0.602 nan 8.190 nan 0.000 0.443 16 E N 0.769 120.964 120.200 -0.008 0.000 2.199 16 E HA 0.616 4.966 4.350 0.000 0.000 0.269 16 E C -0.390 176.224 176.600 0.023 0.000 0.899 16 E CA -0.712 55.694 56.400 0.009 0.000 0.772 16 E CB 2.046 31.761 29.700 0.025 0.000 1.155 16 E HN 0.587 nan 8.360 nan 0.000 0.408 17 L N 1.941 123.183 121.223 0.032 0.000 2.477 17 L HA -0.005 4.335 4.340 0.000 0.000 0.220 17 L C 1.865 178.763 176.870 0.046 0.000 1.106 17 L CA 0.852 55.708 54.840 0.028 0.000 0.851 17 L CB -0.803 41.263 42.059 0.012 0.000 0.994 17 L HN 0.741 nan 8.230 nan 0.000 0.462 18 H N 0.991 120.058 119.070 -0.004 0.000 2.252 18 H HA -0.215 4.341 4.556 0.000 0.000 0.292 18 H C 1.178 176.505 175.328 -0.002 0.000 1.082 18 H CA 2.454 58.502 56.048 -0.001 0.000 1.229 18 H CB 0.307 30.072 29.762 0.004 0.000 1.353 18 H HN 0.274 nan 8.280 nan 0.000 0.488 19 D N -0.253 120.248 120.400 0.169 0.000 2.123 19 D HA -0.073 4.567 4.640 0.000 0.000 0.200 19 D C 2.457 178.755 176.300 -0.003 0.000 0.976 19 D CA 1.008 55.059 54.000 0.086 0.000 0.831 19 D CB -0.326 40.544 40.800 0.116 0.000 0.974 19 D HN 0.273 nan 8.370 nan 0.000 0.469 20 S N 0.134 115.835 115.700 0.002 0.000 2.399 20 S HA -0.009 4.461 4.470 0.000 0.000 0.231 20 S C 1.885 176.462 174.600 -0.038 0.000 1.022 20 S CA 0.579 58.770 58.200 -0.015 0.000 0.983 20 S CB 0.081 63.277 63.200 -0.006 0.000 0.803 20 S HN 0.253 nan 8.310 nan 0.000 0.480 21 L N 0.356 121.546 121.223 -0.055 0.000 2.693 21 L HA 0.376 4.716 4.340 0.000 0.000 0.235 21 L C 0.859 177.663 176.870 -0.109 0.000 1.127 21 L CA 0.084 54.883 54.840 -0.068 0.000 0.914 21 L CB -0.136 41.895 42.059 -0.046 0.000 1.193 21 L HN 0.263 nan 8.230 nan 0.000 0.502 22 A N 1.074 123.800 122.820 -0.156 0.000 2.739 22 A HA -0.203 4.117 4.320 0.000 0.000 0.296 22 A C 0.323 177.746 177.584 -0.268 0.000 1.488 22 A CA 0.370 52.280 52.037 -0.212 0.000 0.746 22 A CB -2.386 16.540 19.000 -0.123 0.000 1.047 22 A HN 0.332 nan 8.150 nan 0.000 0.477 23 L N -0.629 120.358 121.223 -0.393 0.000 2.467 23 L HA 0.367 4.707 4.340 0.000 0.000 0.270 23 L C 1.765 178.468 176.870 -0.280 0.000 1.205 23 L CA 0.635 55.310 54.840 -0.275 0.000 0.828 23 L CB 0.718 42.673 42.059 -0.174 0.000 1.101 23 L HN 0.843 nan 8.230 nan 0.000 0.479 24 T N -3.633 110.872 114.554 -0.081 0.000 3.016 24 T HA 0.145 4.495 4.350 0.000 0.000 0.271 24 T C 1.061 175.791 174.700 0.050 0.000 0.968 24 T CA 0.330 62.431 62.100 0.002 0.000 0.891 24 T CB 0.504 69.370 68.868 -0.003 0.000 1.149 24 T HN 0.692 nan 8.240 nan 0.000 0.524 25 G N 0.423 109.248 108.800 0.041 0.000 3.228 25 G HA2 0.704 4.665 3.960 0.000 0.000 0.245 25 G HA3 0.704 4.665 3.960 0.000 0.000 0.245 25 G C 0.233 175.167 174.900 0.056 0.000 1.051 25 G CA 0.195 45.322 45.100 0.045 0.000 0.809 25 G HN 0.910 nan 8.290 nan 0.000 0.531 26 A N -0.340 122.532 122.820 0.087 0.000 2.515 26 A HA 0.707 5.027 4.320 0.000 0.000 0.292 26 A C -2.006 175.673 177.584 0.158 0.000 1.065 26 A CA -0.578 51.512 52.037 0.089 0.000 0.641 26 A CB 1.371 20.400 19.000 0.048 0.000 1.306 26 A HN 0.117 nan 8.150 nan 0.000 0.441 27 E N -0.269 119.994 120.200 0.105 0.000 2.248 27 E HA 0.653 5.003 4.350 0.000 0.000 0.267 27 E C -1.899 174.732 176.600 0.052 0.000 0.877 27 E CA -0.476 55.993 56.400 0.114 0.000 0.759 27 E CB 1.977 31.710 29.700 0.055 0.000 1.182 27 E HN 0.798 nan 8.360 nan 0.000 0.418 28 V N 3.808 123.750 119.914 0.047 0.000 2.483 28 V HA 0.571 4.691 4.120 0.000 0.000 0.297 28 V C -0.734 175.354 176.094 -0.009 0.000 1.027 28 V CA -0.587 61.719 62.300 0.010 0.000 0.855 28 V CB 1.594 33.426 31.823 0.014 0.000 0.995 28 V HN 0.779 nan 8.190 nan 0.000 0.424 29 S N 5.586 121.261 115.700 -0.041 0.000 2.473 29 S HA 0.800 5.271 4.470 0.000 0.000 0.307 29 S C -0.825 173.697 174.600 -0.130 0.000 1.094 29 S CA -0.681 57.481 58.200 -0.064 0.000 1.070 29 S CB 1.527 64.701 63.200 -0.043 0.000 1.019 29 S HN 0.502 nan 8.310 nan 0.000 0.480 30 I N 3.131 123.609 120.570 -0.153 0.000 2.339 30 I HA 0.506 4.676 4.170 0.000 0.000 0.290 30 I C -0.081 175.845 176.117 -0.319 0.000 0.994 30 I CA -0.403 60.755 61.300 -0.237 0.000 1.191 30 I CB 1.430 39.318 38.000 -0.188 0.000 1.343 30 I HN 0.728 nan 8.210 nan 0.000 0.458 31 N N 4.056 122.430 118.700 -0.543 0.000 2.853 31 N HA 0.593 5.333 4.740 0.000 0.000 0.258 31 N C -1.604 173.573 175.510 -0.555 0.000 1.444 31 N CA -0.569 52.179 53.050 -0.504 0.000 0.837 31 N CB 1.560 39.735 38.487 -0.520 0.000 1.489 31 N HN 0.607 nan 8.380 nan 0.000 0.529 32 H N -0.684 118.148 119.070 -0.397 0.000 3.112 32 H HA 0.450 5.006 4.556 0.000 0.000 0.347 32 H C -1.755 173.570 175.328 -0.005 0.000 1.188 32 H CA -0.735 55.212 56.048 -0.168 0.000 1.240 32 H CB -0.286 29.411 29.762 -0.109 0.000 1.920 32 H HN 0.388 nan 8.280 nan 0.000 0.535 33 L N 3.126 124.420 121.223 0.119 0.000 2.346 33 L HA 0.545 4.885 4.340 0.000 0.000 0.276 33 L C -2.297 174.562 176.870 -0.018 0.000 1.006 33 L CA -1.937 52.924 54.840 0.034 0.000 0.817 33 L CB 2.559 44.696 42.059 0.131 0.000 1.272 33 L HN 0.439 nan 8.230 nan 0.000 0.421 34 P HA 0.124 nan 4.420 nan 0.000 0.274 34 P C -0.644 176.651 177.300 -0.009 0.000 1.246 34 P CA -0.473 62.598 63.100 -0.048 0.000 0.795 34 P CB 0.827 32.491 31.700 -0.060 0.000 1.006 35 A N 0.750 123.568 122.820 -0.004 0.000 2.565 35 A HA 0.342 4.662 4.320 0.000 0.000 0.237 35 A C 1.543 179.136 177.584 0.015 0.000 1.053 35 A CA 0.937 52.979 52.037 0.008 0.000 0.755 35 A CB -1.709 17.295 19.000 0.006 0.000 0.980 35 A HN 0.921 nan 8.150 nan 0.000 0.506 36 G N 0.423 109.242 108.800 0.030 0.000 2.184 36 G HA2 0.135 4.095 3.960 0.000 0.000 0.264 36 G HA3 0.135 4.095 3.960 0.000 0.000 0.264 36 G C 0.521 175.439 174.900 0.030 0.000 0.975 36 G CA 0.890 46.011 45.100 0.034 0.000 0.642 36 G HN 2.238 nan 8.290 nan 0.000 0.536 37 A N -0.855 121.982 122.820 0.028 0.000 2.288 37 A HA 1.079 5.399 4.320 0.000 0.000 0.328 37 A C 0.575 178.181 177.584 0.036 0.000 1.123 37 A CA 0.304 52.357 52.037 0.026 0.000 0.861 37 A CB 1.790 20.800 19.000 0.016 0.000 1.272 37 A HN 2.034 nan 8.150 nan 0.000 0.490 38 G N -1.657 107.161 108.800 0.030 0.000 2.523 38 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 38 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 38 G C -1.255 173.644 174.900 -0.002 0.000 1.450 38 G CA -0.464 44.650 45.100 0.022 0.000 0.790 38 G HN 1.022 nan 8.290 nan 0.000 0.496 39 V N 2.290 122.178 119.914 -0.044 0.000 2.509 39 V HA 0.141 4.261 4.120 0.000 0.000 0.297 39 V C -0.681 175.317 176.094 -0.160 0.000 1.014 39 V CA -0.169 62.038 62.300 -0.156 0.000 1.127 39 V CB 1.286 32.920 31.823 -0.314 0.000 0.925 39 V HN 0.667 nan 8.190 nan 0.000 0.480 40 P HA 0.006 nan 4.420 nan 0.000 0.244 40 P C -0.299 177.102 177.300 0.167 0.000 1.211 40 P CA 0.677 63.819 63.100 0.070 0.000 0.760 40 P CB -0.158 31.629 31.700 0.146 0.000 0.961 41 F N -3.119 116.861 119.950 0.049 0.000 2.711 41 F HA 0.647 5.174 4.527 0.000 0.000 0.313 41 F C -1.457 174.397 175.800 0.091 0.000 1.141 41 F CA -1.788 56.243 58.000 0.052 0.000 0.941 41 F CB 0.715 39.737 39.000 0.036 0.000 1.349 41 F HN -0.445 nan 8.300 nan 0.000 0.464 42 V N 2.431 122.533 119.914 0.315 0.000 2.581 42 V HA 0.609 4.729 4.120 0.000 0.000 0.303 42 V C -0.640 175.691 176.094 0.396 0.000 1.041 42 V CA -0.295 62.135 62.300 0.216 0.000 0.907 42 V CB 1.435 33.319 31.823 0.102 0.000 0.994 42 V HN 1.150 nan 8.190 nan 0.000 0.442 43 H N 1.655 120.815 119.070 0.150 0.000 3.017 43 H HA 0.769 5.325 4.556 0.000 0.000 0.346 43 H C -0.923 174.432 175.328 0.045 0.000 1.286 43 H CA -0.407 55.718 56.048 0.128 0.000 1.120 43 H CB 1.777 31.673 29.762 0.224 0.000 1.860 43 H HN 0.642 nan 8.280 nan 0.000 0.542 44 S N 0.757 116.406 115.700 -0.086 0.000 2.841 44 S HA 0.548 5.019 4.470 0.000 0.000 0.318 44 S C -0.861 173.644 174.600 -0.159 0.000 1.127 44 S CA -0.851 57.283 58.200 -0.111 0.000 0.883 44 S CB 2.502 65.688 63.200 -0.024 0.000 1.271 44 S HN 0.808 nan 8.310 nan 0.000 0.567 45 H N -0.387 118.722 119.070 0.065 0.000 2.821 45 H HA 0.468 5.024 4.556 0.000 0.000 0.373 45 H C 0.129 175.493 175.328 0.059 0.000 1.165 45 H CA -0.707 55.396 56.048 0.091 0.000 1.154 45 H CB 2.210 32.030 29.762 0.097 0.000 1.765 45 H HN 0.634 nan 8.280 nan 0.000 0.549 46 K N 0.360 120.861 120.400 0.167 0.000 2.044 46 K HA -0.084 4.236 4.320 0.000 0.000 0.204 46 K C 1.267 177.927 176.600 0.100 0.000 1.049 46 K CA 1.388 57.736 56.287 0.103 0.000 0.945 46 K CB 0.393 32.938 32.500 0.075 0.000 0.724 46 K HN 0.578 nan 8.250 nan 0.000 0.440 47 Q N -0.868 119.001 119.800 0.115 0.000 2.040 47 Q HA 0.183 4.523 4.340 0.000 0.000 0.212 47 Q C -0.578 175.458 176.000 0.060 0.000 0.766 47 Q CA -0.340 55.509 55.803 0.076 0.000 0.967 47 Q CB 0.471 29.242 28.738 0.056 0.000 1.202 47 Q HN -0.066 nan 8.270 nan 0.000 0.446 48 N N 2.526 121.266 118.700 0.066 0.000 2.438 48 N HA 0.146 4.886 4.740 0.000 0.000 0.282 48 N C -1.138 174.323 175.510 -0.081 0.000 1.037 48 N CA -0.207 52.821 53.050 -0.036 0.000 0.942 48 N CB 1.710 40.118 38.487 -0.131 0.000 1.136 48 N HN 0.360 nan 8.380 nan 0.000 0.481 49 E N 1.008 121.178 120.200 -0.050 0.000 2.343 49 E HA 0.144 4.495 4.350 0.000 0.000 0.269 49 E C -0.924 175.645 176.600 -0.052 0.000 1.047 49 E CA -0.263 56.123 56.400 -0.024 0.000 0.874 49 E CB 0.882 30.582 29.700 -0.001 0.000 1.033 49 E HN 0.429 nan 8.360 nan 0.000 0.409 50 E N 3.290 123.497 120.200 0.012 0.000 2.234 50 E HA 0.381 4.731 4.350 0.000 0.000 0.266 50 E C -1.227 175.477 176.600 0.174 0.000 0.877 50 E CA -0.640 55.798 56.400 0.063 0.000 0.758 50 E CB 1.343 31.135 29.700 0.152 0.000 1.170 50 E HN 0.463 nan 8.360 nan 0.000 0.415 51 I N 4.042 124.695 120.570 0.138 0.000 2.389 51 I HA 0.305 4.475 4.170 0.000 0.000 0.288 51 I C -1.046 175.184 176.117 0.188 0.000 0.999 51 I CA -0.667 60.766 61.300 0.221 0.000 1.129 51 I CB 0.979 39.100 38.000 0.202 0.000 1.288 51 I HN 0.494 nan 8.210 nan 0.000 0.444 52 Y N 3.544 123.893 120.300 0.082 0.000 2.360 52 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 52 Y C 0.722 176.454 175.900 -0.280 0.000 1.039 52 Y CA -0.760 57.318 58.100 -0.038 0.000 1.109 52 Y CB 2.265 40.676 38.460 -0.080 0.000 1.201 52 Y HN 0.572 nan 8.280 nan 0.000 0.458 53 G N 3.805 112.304 108.800 -0.501 0.000 2.702 53 G HA2 0.539 4.499 3.960 0.000 0.000 0.295 53 G HA3 0.539 4.499 3.960 0.000 0.000 0.295 53 G C -1.578 172.895 174.900 -0.712 0.000 1.446 53 G CA -0.547 43.653 45.100 -1.501 0.000 0.983 53 G HN 0.399 nan 8.290 nan 0.000 0.520 54 I N 2.810 123.035 120.570 -0.575 0.000 2.322 54 I HA 0.197 4.367 4.170 0.000 0.000 0.292 54 I C 0.979 176.982 176.117 -0.190 0.000 1.060 54 I CA -0.581 60.586 61.300 -0.221 0.000 1.309 54 I CB 1.602 39.507 38.000 -0.158 0.000 1.415 54 I HN 0.326 nan 8.210 nan 0.000 0.492 55 L N 4.680 125.848 121.223 -0.092 0.000 2.249 55 L HA 0.149 4.489 4.340 0.000 0.000 0.207 55 L C 0.853 177.715 176.870 -0.014 0.000 1.090 55 L CA 0.793 55.605 54.840 -0.047 0.000 0.802 55 L CB -0.483 41.551 42.059 -0.043 0.000 0.947 55 L HN 0.790 nan 8.230 nan 0.000 0.453 56 S N -3.264 112.435 115.700 -0.002 0.000 2.615 56 S HA 0.723 5.193 4.470 0.000 0.000 0.269 56 S C 0.075 174.682 174.600 0.012 0.000 1.161 56 S CA -0.453 57.751 58.200 0.006 0.000 0.817 56 S CB 1.215 64.422 63.200 0.012 0.000 1.131 56 S HN 0.546 nan 8.310 nan 0.000 0.467 57 G N 1.063 109.864 108.800 0.001 0.000 2.569 57 G HA2 0.015 3.975 3.960 0.000 0.000 0.259 57 G HA3 0.015 3.975 3.960 0.000 0.000 0.259 57 G C -0.628 174.243 174.900 -0.048 0.000 1.263 57 G CA 0.508 45.601 45.100 -0.012 0.000 0.928 57 G HN 1.809 nan 8.290 nan 0.000 0.572 58 K N -1.467 118.884 120.400 -0.081 0.000 2.579 58 K HA 0.806 5.126 4.320 0.000 0.000 0.284 58 K C 0.058 176.510 176.600 -0.247 0.000 0.990 58 K CA -0.344 55.844 56.287 -0.164 0.000 0.880 58 K CB 1.517 33.912 32.500 -0.174 0.000 1.488 58 K HN 2.356 nan 8.250 nan 0.000 0.425 59 G N 0.115 108.653 108.800 -0.437 0.000 2.435 59 G HA2 0.513 4.473 3.960 0.000 0.000 0.228 59 G HA3 0.513 4.473 3.960 0.000 0.000 0.228 59 G C -1.957 172.371 174.900 -0.952 0.000 1.198 59 G CA -0.807 43.928 45.100 -0.608 0.000 0.948 59 G HN 0.378 nan 8.290 nan 0.000 0.487 60 F N -0.532 119.360 119.950 -0.097 0.000 2.645 60 F HA 0.804 5.331 4.527 0.000 0.000 0.310 60 F C -0.403 175.301 175.800 -0.161 0.000 1.102 60 F CA -0.815 57.119 58.000 -0.111 0.000 0.952 60 F CB 2.524 41.473 39.000 -0.084 0.000 1.326 60 F HN 0.464 nan 8.300 nan 0.000 0.456 61 I N 0.819 121.410 120.570 0.035 0.000 2.571 61 I HA 0.463 4.633 4.170 0.000 0.000 0.289 61 I C -1.304 174.764 176.117 -0.082 0.000 1.115 61 I CA -0.096 61.139 61.300 -0.109 0.000 1.045 61 I CB 1.828 39.675 38.000 -0.255 0.000 1.238 61 I HN 0.566 nan 8.210 nan 0.000 0.424 62 T N 8.244 122.741 114.554 -0.095 0.000 2.744 62 T HA 0.551 4.902 4.350 0.000 0.000 0.291 62 T C -0.213 174.424 174.700 -0.105 0.000 0.957 62 T CA -0.128 61.921 62.100 -0.085 0.000 1.002 62 T CB 0.521 69.345 68.868 -0.074 0.000 0.919 62 T HN 0.311 nan 8.240 nan 0.000 0.468 63 I N 3.104 123.617 120.570 -0.094 0.000 2.411 63 I HA 0.240 4.410 4.170 0.000 0.000 0.284 63 I C -0.350 175.728 176.117 -0.065 0.000 1.012 63 I CA -0.708 60.535 61.300 -0.095 0.000 1.119 63 I CB 1.360 39.298 38.000 -0.103 0.000 1.261 63 I HN 0.577 nan 8.210 nan 0.000 0.448 64 D N 5.708 126.074 120.400 -0.057 0.000 2.697 64 D HA -0.195 4.445 4.640 0.000 0.000 0.238 64 D C 1.164 177.442 176.300 -0.037 0.000 1.152 64 D CA 1.546 55.522 54.000 -0.040 0.000 0.666 64 D CB -0.775 40.005 40.800 -0.033 0.000 1.037 64 D HN 1.153 nan 8.370 nan 0.000 0.423 65 G N 0.117 108.892 108.800 -0.041 0.000 2.234 65 G HA2 -0.371 3.589 3.960 0.000 0.000 0.260 65 G HA3 -0.371 3.589 3.960 0.000 0.000 0.260 65 G C 0.164 175.036 174.900 -0.046 0.000 0.987 65 G CA 0.632 45.708 45.100 -0.040 0.000 0.625 65 G HN 0.608 nan 8.290 nan 0.000 0.532 66 E N 0.928 121.100 120.200 -0.047 0.000 2.134 66 E HA 0.509 4.859 4.350 0.000 0.000 0.278 66 E C 0.274 176.842 176.600 -0.053 0.000 0.959 66 E CA -0.757 55.615 56.400 -0.046 0.000 0.783 66 E CB 0.397 30.075 29.700 -0.037 0.000 1.095 66 E HN 0.477 nan 8.360 nan 0.000 0.399 67 K N 4.726 125.091 120.400 -0.058 0.000 2.211 67 K HA 0.364 4.684 4.320 0.000 0.000 0.275 67 K C -0.642 175.955 176.600 -0.005 0.000 1.024 67 K CA -0.605 55.651 56.287 -0.052 0.000 0.887 67 K CB 0.948 33.379 32.500 -0.114 0.000 1.084 67 K HN 0.247 nan 8.250 nan 0.000 0.463 68 I N 2.804 123.392 120.570 0.029 0.000 2.377 68 I HA 0.213 4.383 4.170 0.000 0.000 0.293 68 I C 0.269 176.474 176.117 0.146 0.000 0.987 68 I CA -0.791 60.541 61.300 0.054 0.000 1.185 68 I CB 1.348 39.344 38.000 -0.007 0.000 1.341 68 I HN 0.807 nan 8.210 nan 0.000 0.455 69 E N 5.732 126.036 120.200 0.172 0.000 2.373 69 E HA 0.462 4.812 4.350 0.000 0.000 0.267 69 E C -0.939 175.627 176.600 -0.057 0.000 1.032 69 E CA -0.303 56.175 56.400 0.130 0.000 0.889 69 E CB 1.269 31.044 29.700 0.126 0.000 0.984 69 E HN 0.373 nan 8.360 nan 0.000 0.425 70 L N 2.174 123.273 121.223 -0.206 0.000 2.370 70 L HA 0.430 4.770 4.340 0.000 0.000 0.266 70 L C -0.332 176.423 176.870 -0.192 0.000 1.002 70 L CA -0.744 53.988 54.840 -0.179 0.000 0.818 70 L CB 1.803 43.742 42.059 -0.198 0.000 1.325 70 L HN 0.590 nan 8.230 nan 0.000 0.418 71 Q N 1.472 121.197 119.800 -0.125 0.000 2.534 71 Q HA 0.743 5.083 4.340 0.000 0.000 0.290 71 Q C -1.113 174.845 176.000 -0.070 0.000 0.991 71 Q CA -1.090 54.654 55.803 -0.098 0.000 0.783 71 Q CB 2.024 30.717 28.738 -0.074 0.000 1.470 71 Q HN 0.637 nan 8.270 nan 0.000 0.406 72 A N 0.329 123.120 122.820 -0.049 0.000 2.584 72 A HA 0.379 4.699 4.320 0.000 0.000 0.239 72 A C 1.312 178.892 177.584 -0.007 0.000 1.043 72 A CA 1.383 53.401 52.037 -0.031 0.000 0.756 72 A CB -1.126 17.869 19.000 -0.009 0.000 0.963 72 A HN 1.802 nan 8.150 nan 0.000 0.511 73 G N 1.904 110.706 108.800 0.002 0.000 2.213 73 G HA2 -0.177 3.783 3.960 0.000 0.000 0.236 73 G HA3 -0.177 3.783 3.960 0.000 0.000 0.236 73 G C -0.093 174.884 174.900 0.128 0.000 0.991 73 G CA 0.279 45.441 45.100 0.104 0.000 0.629 73 G HN 0.840 nan 8.290 nan 0.000 0.517 74 D N 0.032 120.417 120.400 -0.025 0.000 2.304 74 D HA 0.546 5.186 4.640 0.000 0.000 0.250 74 D C -0.253 175.953 176.300 -0.156 0.000 1.107 74 D CA 0.321 54.315 54.000 -0.009 0.000 0.885 74 D CB 0.596 41.364 40.800 -0.052 0.000 1.192 74 D HN 0.304 nan 8.370 nan 0.000 0.436 75 W N 2.038 123.356 121.300 0.030 0.000 2.883 75 W HA 0.508 5.168 4.660 0.000 0.000 0.335 75 W C -0.984 175.559 176.519 0.041 0.000 1.083 75 W CA -0.648 56.725 57.345 0.047 0.000 1.233 75 W CB 1.046 30.527 29.460 0.036 0.000 1.412 75 W HN 0.055 nan 8.180 nan 0.000 0.490 76 L N 2.558 123.936 121.223 0.258 0.000 2.393 76 L HA 0.614 4.954 4.340 0.000 0.000 0.260 76 L C -0.309 176.676 176.870 0.192 0.000 1.002 76 L CA -1.229 53.710 54.840 0.163 0.000 0.818 76 L CB 2.012 44.098 42.059 0.045 0.000 1.369 76 L HN 0.370 nan 8.230 nan 0.000 0.412 77 R N 2.021 122.596 120.500 0.124 0.000 2.514 77 R HA 0.831 5.171 4.340 0.000 0.000 0.301 77 R C -1.575 174.768 176.300 0.070 0.000 0.962 77 R CA -0.461 55.705 56.100 0.110 0.000 0.882 77 R CB 1.146 31.489 30.300 0.072 0.000 1.143 77 R HN 0.708 nan 8.270 nan 0.000 0.452 78 I N 3.645 124.263 120.570 0.081 0.000 2.447 78 I HA 0.351 4.521 4.170 0.000 0.000 0.287 78 I C 0.130 176.275 176.117 0.045 0.000 1.023 78 I CA -0.968 60.356 61.300 0.040 0.000 1.083 78 I CB 1.982 39.994 38.000 0.019 0.000 1.245 78 I HN 0.750 nan 8.210 nan 0.000 0.434 79 A N 7.544 130.382 122.820 0.029 0.000 2.406 79 A HA 0.395 4.715 4.320 0.000 0.000 0.243 79 A C -1.687 175.926 177.584 0.049 0.000 1.082 79 A CA -0.908 51.148 52.037 0.033 0.000 0.786 79 A CB -0.161 18.853 19.000 0.023 0.000 1.029 79 A HN 0.575 nan 8.150 nan 0.000 0.495 80 P HA -0.188 nan 4.420 nan 0.000 0.216 80 P C 0.534 177.886 177.300 0.086 0.000 1.157 80 P CA 1.692 64.856 63.100 0.106 0.000 0.880 80 P CB 0.091 31.846 31.700 0.091 0.000 0.791 81 D N -1.008 119.421 120.400 0.048 0.000 2.310 81 D HA -0.026 4.614 4.640 0.000 0.000 0.212 81 D C 1.300 177.605 176.300 0.008 0.000 0.965 81 D CA 0.788 54.804 54.000 0.027 0.000 0.879 81 D CB -0.760 40.051 40.800 0.019 0.000 0.921 81 D HN 0.132 nan 8.370 nan 0.000 0.510 82 G N 1.082 109.884 108.800 0.003 0.000 2.313 82 G HA2 0.031 3.991 3.960 0.000 0.000 0.250 82 G HA3 0.031 3.991 3.960 0.000 0.000 0.250 82 G C -0.072 174.793 174.900 -0.057 0.000 1.281 82 G CA -0.229 44.855 45.100 -0.027 0.000 0.917 82 G HN 0.021 nan 8.290 nan 0.000 0.501 83 K N 2.583 122.945 120.400 -0.063 0.000 2.262 83 K HA 0.257 4.577 4.320 0.000 0.000 0.282 83 K C 0.564 177.095 176.600 -0.114 0.000 1.066 83 K CA -0.348 55.891 56.287 -0.079 0.000 0.901 83 K CB 1.112 33.588 32.500 -0.039 0.000 1.089 83 K HN 0.739 nan 8.250 nan 0.000 0.476 84 R N 2.029 122.417 120.500 -0.186 0.000 2.854 84 R HA 0.432 4.772 4.340 0.000 0.000 0.271 84 R C -1.168 175.045 176.300 -0.145 0.000 0.996 84 R CA -0.937 55.042 56.100 -0.201 0.000 0.961 84 R CB 1.800 31.928 30.300 -0.286 0.000 1.182 84 R HN 0.610 nan 8.270 nan 0.000 0.479 85 Q N 2.638 122.350 119.800 -0.147 0.000 2.476 85 Q HA 0.311 4.651 4.340 0.000 0.000 0.236 85 Q C -1.849 174.064 176.000 -0.145 0.000 0.844 85 Q CA -0.456 55.273 55.803 -0.122 0.000 0.972 85 Q CB 1.675 30.360 28.738 -0.088 0.000 1.498 85 Q HN 0.810 nan 8.270 nan 0.000 0.454 86 I N 2.670 123.139 120.570 -0.168 0.000 2.664 86 I HA 0.730 4.900 4.170 0.000 0.000 0.308 86 I C -0.863 175.183 176.117 -0.118 0.000 0.984 86 I CA -0.201 60.973 61.300 -0.210 0.000 1.213 86 I CB 1.490 39.238 38.000 -0.420 0.000 1.379 86 I HN 0.839 nan 8.210 nan 0.000 0.501 87 S N 5.082 120.736 115.700 -0.075 0.000 2.570 87 S HA 0.799 5.269 4.470 0.000 0.000 0.270 87 S C -0.673 173.936 174.600 0.015 0.000 1.149 87 S CA -0.749 57.455 58.200 0.006 0.000 0.837 87 S CB 1.223 64.454 63.200 0.051 0.000 1.124 87 S HN 0.919 nan 8.310 nan 0.000 0.465 88 A N 1.118 123.961 122.820 0.039 0.000 2.272 88 A HA 0.877 5.197 4.320 0.000 0.000 0.275 88 A C 0.741 178.337 177.584 0.019 0.000 1.096 88 A CA -0.233 51.811 52.037 0.011 0.000 0.822 88 A CB -0.250 18.769 19.000 0.032 0.000 1.088 88 A HN 1.841 nan 8.150 nan 0.000 0.495 89 A N -0.185 122.601 122.820 -0.056 0.000 2.313 89 A HA 0.462 4.782 4.320 0.000 0.000 0.261 89 A C 1.553 179.172 177.584 0.059 0.000 1.090 89 A CA 0.465 52.486 52.037 -0.026 0.000 0.807 89 A CB 0.071 18.990 19.000 -0.135 0.000 1.055 89 A HN 1.370 nan 8.150 nan 0.000 0.492 90 S N -0.380 115.386 115.700 0.110 0.000 2.402 90 S HA -0.130 4.340 4.470 0.000 0.000 0.229 90 S C 1.044 175.668 174.600 0.041 0.000 1.021 90 S CA 1.757 60.003 58.200 0.077 0.000 0.974 90 S CB -0.340 62.911 63.200 0.085 0.000 0.800 90 S HN 0.821 nan 8.310 nan 0.000 0.484 91 D N -0.188 120.231 120.400 0.030 0.000 2.462 91 D HA 0.259 4.899 4.640 0.000 0.000 0.221 91 D C -0.041 176.261 176.300 0.002 0.000 1.173 91 D CA -0.076 53.933 54.000 0.015 0.000 0.831 91 D CB 0.227 41.036 40.800 0.015 0.000 1.001 91 D HN 0.200 nan 8.370 nan 0.000 0.499 92 S N 0.624 116.321 115.700 -0.003 0.000 2.542 92 S HA 0.452 4.922 4.470 0.000 0.000 0.276 92 S C -3.075 171.520 174.600 -0.009 0.000 1.148 92 S CA -0.921 57.272 58.200 -0.012 0.000 0.886 92 S CB 2.195 65.379 63.200 -0.027 0.000 1.109 92 S HN -0.126 nan 8.310 nan 0.000 0.458 93 P HA 0.525 nan 4.420 nan 0.000 0.279 93 P C -0.912 176.408 177.300 0.033 0.000 1.282 93 P CA -0.631 62.479 63.100 0.016 0.000 0.788 93 P CB 0.789 32.498 31.700 0.015 0.000 1.139 94 I N -1.238 119.385 120.570 0.087 0.000 2.656 94 I HA 0.588 4.758 4.170 0.000 0.000 0.292 94 I C -0.919 175.354 176.117 0.259 0.000 1.144 94 I CA -0.686 60.693 61.300 0.132 0.000 1.038 94 I CB 2.033 40.091 38.000 0.096 0.000 1.244 94 I HN 0.421 nan 8.210 nan 0.000 0.420 95 G N 6.556 115.481 108.800 0.209 0.000 2.470 95 G HA2 0.706 4.666 3.960 0.000 0.000 0.320 95 G HA3 0.706 4.666 3.960 0.000 0.000 0.320 95 G C -1.434 173.565 174.900 0.165 0.000 1.245 95 G CA -0.428 44.750 45.100 0.130 0.000 0.935 95 G HN 0.579 nan 8.290 nan 0.000 0.476 96 F N 0.059 119.976 119.950 -0.055 0.000 2.662 96 F HA 0.782 5.309 4.527 0.000 0.000 0.312 96 F C -1.453 174.266 175.800 -0.134 0.000 1.113 96 F CA -1.797 56.137 58.000 -0.109 0.000 0.951 96 F CB 1.381 40.348 39.000 -0.056 0.000 1.344 96 F HN 0.363 nan 8.300 nan 0.000 0.462 97 L N 1.548 122.767 121.223 -0.008 0.000 2.334 97 L HA 0.663 5.003 4.340 0.000 0.000 0.276 97 L C -1.162 175.631 176.870 -0.128 0.000 1.014 97 L CA -0.734 54.047 54.840 -0.098 0.000 0.815 97 L CB 1.979 43.987 42.059 -0.084 0.000 1.268 97 L HN 0.819 nan 8.230 nan 0.000 0.428 98 C N 4.190 123.375 119.300 -0.193 0.000 2.356 98 C HA 0.513 4.973 4.460 0.000 0.000 0.324 98 C C 0.109 174.990 174.990 -0.181 0.000 1.167 98 C CA -0.742 58.040 59.018 -0.393 0.000 1.420 98 C CB 0.092 27.598 27.740 -0.390 0.000 2.036 98 C HN 0.519 nan 8.230 nan 0.000 0.435 99 I N 3.395 123.894 120.570 -0.118 0.000 2.304 99 I HA 0.318 4.488 4.170 0.000 0.000 0.291 99 I C 0.168 176.262 176.117 -0.038 0.000 1.018 99 I CA 0.097 61.382 61.300 -0.025 0.000 1.260 99 I CB 0.859 38.888 38.000 0.048 0.000 1.390 99 I HN 0.590 nan 8.210 nan 0.000 0.475 100 Q N 6.726 126.505 119.800 -0.035 0.000 2.325 100 Q HA 0.627 4.967 4.340 0.000 0.000 0.262 100 Q C -1.182 174.801 176.000 -0.028 0.000 0.968 100 Q CA -0.631 55.134 55.803 -0.063 0.000 0.877 100 Q CB 1.914 30.613 28.738 -0.065 0.000 1.253 100 Q HN 0.635 nan 8.270 nan 0.000 0.448 101 V N 0.384 120.276 119.914 -0.036 0.000 3.049 101 V HA 0.534 4.654 4.120 0.000 0.000 0.309 101 V C -0.909 175.177 176.094 -0.014 0.000 1.148 101 V CA -1.284 61.010 62.300 -0.011 0.000 0.990 101 V CB 1.801 33.622 31.823 -0.004 0.000 1.039 101 V HN 0.732 nan 8.190 nan 0.000 0.430 102 K N 2.674 123.075 120.400 0.003 0.000 2.412 102 K HA 0.554 4.875 4.320 0.000 0.000 0.284 102 K C 0.477 177.082 176.600 0.008 0.000 1.046 102 K CA 0.354 56.647 56.287 0.009 0.000 0.999 102 K CB 0.648 33.160 32.500 0.020 0.000 0.941 102 K HN 1.290 nan 8.250 nan 0.000 0.474 103 A N 3.475 126.300 122.820 0.009 0.000 2.540 103 A HA 0.302 4.622 4.320 0.000 0.000 0.239 103 A C 1.243 178.835 177.584 0.013 0.000 1.061 103 A CA 0.696 52.739 52.037 0.010 0.000 0.758 103 A CB -0.386 18.625 19.000 0.017 0.000 0.991 103 A HN 1.142 nan 8.150 nan 0.000 0.502 104 G N 1.283 110.090 108.800 0.010 0.000 2.168 104 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 104 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 104 G C 1.184 176.095 174.900 0.018 0.000 0.977 104 G CA 1.430 46.538 45.100 0.014 0.000 0.659 104 G HN 2.101 nan 8.290 nan 0.000 0.533 105 S N -1.274 114.435 115.700 0.015 0.000 2.470 105 S HA 0.388 4.858 4.470 0.000 0.000 0.225 105 S C 1.159 175.773 174.600 0.024 0.000 1.006 105 S CA 0.755 58.967 58.200 0.020 0.000 0.934 105 S CB 0.279 63.491 63.200 0.019 0.000 0.778 105 S HN 1.088 nan 8.310 nan 0.000 0.517 106 L N 2.198 123.431 121.223 0.017 0.000 2.455 106 L HA 0.369 4.709 4.340 0.000 0.000 0.272 106 L C 0.511 177.421 176.870 0.065 0.000 1.174 106 L CA 0.457 55.314 54.840 0.028 0.000 0.869 106 L CB 0.570 42.618 42.059 -0.018 0.000 1.130 106 L HN 0.227 nan 8.230 nan 0.000 0.474 107 E N 2.383 122.639 120.200 0.093 0.000 3.592 107 E HA 0.401 4.751 4.350 0.000 0.000 0.326 107 E C 0.062 176.761 176.600 0.166 0.000 0.745 107 E CA -0.227 56.234 56.400 0.102 0.000 1.407 107 E CB -0.191 29.547 29.700 0.063 0.000 2.564 107 E HN 0.736 nan 8.360 nan 0.000 0.527 108 G N -0.214 108.650 108.800 0.107 0.000 2.569 108 G HA2 0.392 4.352 3.960 0.000 0.000 0.249 108 G HA3 0.392 4.352 3.960 0.000 0.000 0.249 108 G C -1.176 173.828 174.900 0.173 0.000 1.216 108 G CA 0.206 45.346 45.100 0.066 0.000 0.845 108 G HN 0.388 nan 8.290 nan 0.000 0.568 109 Y N -2.302 117.995 120.300 -0.005 0.000 2.565 109 Y HA 0.577 5.127 4.550 0.000 0.000 0.330 109 Y C 0.134 176.027 175.900 -0.011 0.000 1.150 109 Y CA -0.797 57.299 58.100 -0.008 0.000 1.055 109 Y CB 0.192 38.646 38.460 -0.009 0.000 1.337 109 Y HN 1.106 nan 8.280 nan 0.000 0.457 113 D N 0.212 120.583 120.400 -0.049 0.000 2.059 113 D HA 0.278 4.918 4.640 0.000 0.000 0.398 113 D C 1.149 177.449 176.300 -0.001 0.000 1.003 113 D CA 0.512 54.509 54.000 -0.006 0.000 0.916 113 D CB 0.304 41.123 40.800 0.032 0.000 1.647 113 D HN 0.578 nan 8.370 nan 0.000 0.529 114 G N 0.598 109.394 108.800 -0.007 0.000 2.467 114 G HA2 0.471 4.431 3.960 0.000 0.000 0.257 114 G HA3 0.471 4.431 3.960 0.000 0.000 0.257 114 G C -0.500 174.395 174.900 -0.009 0.000 1.227 114 G CA -0.120 44.979 45.100 -0.003 0.000 0.835 114 G HN 0.078 nan 8.290 nan 0.000 0.556 115 V N 2.403 122.314 119.914 -0.005 0.000 2.443 115 V HA 0.223 4.343 4.120 0.000 0.000 0.293 115 V C 0.157 176.247 176.094 -0.007 0.000 1.021 115 V CA -0.718 61.578 62.300 -0.007 0.000 0.848 115 V CB 1.546 33.367 31.823 -0.004 0.000 0.998 115 V HN 0.582 nan 8.190 nan 0.000 0.424 116 V N 4.317 124.225 119.914 -0.009 0.000 2.614 116 V HA 0.269 4.389 4.120 0.000 0.000 0.291 116 V C 0.128 176.217 176.094 -0.008 0.000 1.049 116 V CA -0.293 62.001 62.300 -0.009 0.000 1.038 116 V CB 1.471 33.287 31.823 -0.011 0.000 0.980 116 V HN 0.871 nan 8.190 nan 0.000 0.481 117 Q N 3.293 123.089 119.800 -0.008 0.000 2.314 117 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 117 Q C -0.464 175.532 176.000 -0.008 0.000 0.951 117 Q CA -0.053 55.745 55.803 -0.007 0.000 0.909 117 Q CB 1.412 30.146 28.738 -0.007 0.000 1.236 117 Q HN 0.632 nan 8.270 nan 0.000 0.444 118 L N 0.000 121.219 121.223 -0.007 0.000 2.949 118 L HA 0.000 4.340 4.340 0.000 0.000 0.249 118 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 118 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502