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 3kwq_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.586 177.584 0.004 0.000 1.274 14 A CA 0.000 52.038 52.037 0.002 0.000 0.836 14 A CB 0.000 19.000 19.000 0.001 0.000 0.831 15 K N 2.086 122.489 120.400 0.006 0.000 2.521 15 K HA 0.580 4.900 4.320 -0.000 0.000 0.248 15 K C 0.729 177.335 176.600 0.010 0.000 0.978 15 K CA 0.454 56.746 56.287 0.008 0.000 0.947 15 K CB 0.671 33.175 32.500 0.007 0.000 1.165 15 K HN 1.154 nan 8.250 nan 0.000 0.445 16 T N 0.864 115.425 114.554 0.012 0.000 2.484 16 T HA -0.150 4.200 4.350 -0.000 0.000 0.407 16 T C 1.033 175.746 174.700 0.020 0.000 1.049 16 T CA 0.549 62.658 62.100 0.015 0.000 1.080 16 T CB 0.337 69.215 68.868 0.017 0.000 1.041 16 T HN 0.715 nan 8.240 nan 0.000 0.546 17 R N -0.597 119.918 120.500 0.026 0.000 2.087 17 R HA 0.086 4.426 4.340 -0.000 0.000 0.216 17 R C 3.186 179.512 176.300 0.044 0.000 1.114 17 R CA 0.986 57.108 56.100 0.036 0.000 1.002 17 R CB -0.442 29.883 30.300 0.042 0.000 0.903 17 R HN 0.712 nan 8.270 nan 0.000 0.445 18 S N 0.924 116.651 115.700 0.046 0.000 2.345 18 S HA -0.135 4.335 4.470 -0.000 0.000 0.220 18 S C 2.005 176.631 174.600 0.044 0.000 1.031 18 S CA 1.820 60.053 58.200 0.055 0.000 0.996 18 S CB -0.213 63.023 63.200 0.061 0.000 0.882 18 S HN 0.455 nan 8.310 nan 0.000 0.445 19 S N 1.910 117.630 115.700 0.034 0.000 2.399 19 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 19 S C 1.782 176.395 174.600 0.022 0.000 1.022 19 S CA 0.688 58.904 58.200 0.027 0.000 0.983 19 S CB -0.344 62.869 63.200 0.021 0.000 0.803 19 S HN 0.339 nan 8.310 nan 0.000 0.480 20 R N 1.177 121.691 120.500 0.023 0.000 2.075 20 R HA 0.123 4.463 4.340 -0.000 0.000 0.232 20 R C 2.475 178.786 176.300 0.018 0.000 1.126 20 R CA 1.285 57.397 56.100 0.019 0.000 0.963 20 R CB -0.570 29.742 30.300 0.021 0.000 0.858 20 R HN 0.568 nan 8.270 nan 0.000 0.435 21 A N -0.199 122.634 122.820 0.023 0.000 2.208 21 A HA 0.174 4.494 4.320 -0.000 0.000 0.209 21 A C 1.075 178.665 177.584 0.009 0.000 1.161 21 A CA 0.758 52.804 52.037 0.016 0.000 0.782 21 A CB 0.010 19.025 19.000 0.025 0.000 0.816 21 A HN 0.467 nan 8.150 nan 0.000 0.477 22 G N -0.749 108.061 108.800 0.016 0.000 2.256 22 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.272 22 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.272 22 G C -0.204 174.710 174.900 0.023 0.000 1.076 22 G CA 0.494 45.603 45.100 0.015 0.000 0.882 22 G HN 0.487 nan 8.290 nan 0.000 0.497 23 L N -1.365 119.885 121.223 0.044 0.000 2.301 23 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 23 L C 1.098 178.034 176.870 0.111 0.000 1.016 23 L CA -1.278 53.606 54.840 0.073 0.000 0.821 23 L CB 1.520 43.629 42.059 0.083 0.000 1.346 23 L HN -0.003 nan 8.230 nan 0.000 0.429 24 Q N 0.115 120.024 119.800 0.182 0.000 2.378 24 Q HA 0.250 4.590 4.340 -0.000 0.000 0.216 24 Q C -0.536 175.623 176.000 0.266 0.000 0.892 24 Q CA 0.414 56.340 55.803 0.205 0.000 0.931 24 Q CB 0.535 29.415 28.738 0.236 0.000 1.086 24 Q HN 0.316 nan 8.270 nan 0.000 0.528 25 F N 3.499 123.460 119.950 0.019 0.000 2.394 25 F HA 0.258 4.785 4.527 -0.000 0.000 0.340 25 F C -1.697 174.118 175.800 0.025 0.000 1.105 25 F CA -3.087 54.926 58.000 0.022 0.000 1.124 25 F CB 0.741 39.756 39.000 0.024 0.000 1.145 25 F HN -0.141 nan 8.300 nan 0.000 0.505 26 P HA -0.029 nan 4.420 nan 0.000 0.257 26 P C 0.794 178.153 177.300 0.098 0.000 1.269 26 P CA 0.404 63.539 63.100 0.058 0.000 1.122 26 P CB 0.337 32.037 31.700 0.000 0.000 1.285 27 V N 3.750 123.726 119.914 0.104 0.000 2.490 27 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 27 V C 2.690 178.857 176.094 0.121 0.000 1.061 27 V CA 2.577 64.947 62.300 0.115 0.000 1.064 27 V CB -1.346 30.538 31.823 0.101 0.000 0.670 27 V HN 0.539 nan 8.190 nan 0.000 0.461 28 G N -0.315 108.535 108.800 0.083 0.000 2.403 28 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 28 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 28 G C 1.714 176.663 174.900 0.082 0.000 1.154 28 G CA 0.718 45.858 45.100 0.066 0.000 0.784 28 G HN 0.450 nan 8.290 nan 0.000 0.538 29 R N -0.063 120.478 120.500 0.069 0.000 2.092 29 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 29 R C 2.453 178.808 176.300 0.093 0.000 1.119 29 R CA 1.132 57.270 56.100 0.063 0.000 0.970 29 R CB -0.347 29.973 30.300 0.032 0.000 0.864 29 R HN 0.213 nan 8.270 nan 0.000 0.440 30 V N 0.693 120.673 119.914 0.110 0.000 2.358 30 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 30 V C 2.408 178.582 176.094 0.133 0.000 1.047 30 V CA 1.994 64.361 62.300 0.113 0.000 1.035 30 V CB -0.686 31.208 31.823 0.117 0.000 0.658 30 V HN 0.497 nan 8.190 nan 0.000 0.452 31 H N 0.361 119.462 119.070 0.053 0.000 2.421 31 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 31 H C 2.429 177.788 175.328 0.052 0.000 1.087 31 H CA 1.702 57.780 56.048 0.049 0.000 1.330 31 H CB -0.015 29.773 29.762 0.043 0.000 1.388 31 H HN 0.228 nan 8.280 nan 0.000 0.526 32 R N 0.436 121.073 120.500 0.228 0.000 2.193 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 32 R C 2.277 178.658 176.300 0.136 0.000 1.055 32 R CA 0.407 56.599 56.100 0.154 0.000 0.995 32 R CB -0.121 30.227 30.300 0.080 0.000 0.893 32 R HN 0.336 nan 8.270 nan 0.000 0.459 33 L N 0.316 121.617 121.223 0.131 0.000 2.179 33 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 33 L C 2.373 179.352 176.870 0.182 0.000 1.096 33 L CA 0.548 55.467 54.840 0.131 0.000 0.779 33 L CB -0.180 41.945 42.059 0.110 0.000 0.922 33 L HN 0.162 nan 8.230 nan 0.000 0.443 34 L N -0.598 120.717 121.223 0.153 0.000 2.027 34 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 34 L C 2.857 179.862 176.870 0.224 0.000 1.074 34 L CA 1.330 56.272 54.840 0.169 0.000 0.745 34 L CB -0.364 41.695 42.059 -0.000 0.000 0.898 34 L HN 0.206 nan 8.230 nan 0.000 0.433 35 R N 0.378 120.978 120.500 0.166 0.000 2.082 35 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 35 R C 1.940 178.298 176.300 0.096 0.000 1.136 35 R CA 1.416 57.599 56.100 0.138 0.000 0.935 35 R CB -0.306 30.085 30.300 0.152 0.000 0.842 35 R HN 0.286 nan 8.270 nan 0.000 0.430 36 K N 0.147 120.601 120.400 0.089 0.000 2.589 36 K HA -0.004 4.316 4.320 -0.000 0.000 0.192 36 K C 1.410 178.005 176.600 -0.007 0.000 1.029 36 K CA 0.626 56.937 56.287 0.040 0.000 1.031 36 K CB 0.296 32.823 32.500 0.045 0.000 0.821 36 K HN 0.320 nan 8.250 nan 0.000 0.502 37 G N 0.500 109.285 108.800 -0.025 0.000 3.126 37 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.224 37 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.224 37 G C -0.127 174.378 174.900 -0.658 0.000 1.142 37 G CA -0.430 44.486 45.100 -0.306 0.000 0.759 37 G HN 0.348 nan 8.290 nan 0.000 0.550 38 N N -1.230 117.275 118.700 -0.326 0.000 2.756 38 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 38 N C 0.232 175.568 175.510 -0.290 0.000 1.062 38 N CA 0.328 53.231 53.050 -0.244 0.000 0.696 38 N CB -1.311 37.055 38.487 -0.201 0.000 0.946 38 N HN 0.543 nan 8.380 nan 0.000 0.548 39 Y N -0.937 119.362 120.300 -0.002 0.000 2.500 39 Y HA 0.492 5.042 4.550 -0.000 0.000 0.270 39 Y C 1.254 177.147 175.900 -0.011 0.000 1.134 39 Y CA 0.539 58.635 58.100 -0.008 0.000 1.293 39 Y CB 0.659 39.111 38.460 -0.012 0.000 1.063 39 Y HN 0.379 nan 8.280 nan 0.000 0.534 40 A N -0.793 122.093 122.820 0.110 0.000 2.549 40 A HA 0.310 4.630 4.320 -0.000 0.000 0.291 40 A C 0.151 177.760 177.584 0.042 0.000 1.034 40 A CA -0.694 51.381 52.037 0.063 0.000 0.655 40 A CB 0.512 19.548 19.000 0.060 0.000 1.299 40 A HN -0.048 nan 8.150 nan 0.000 0.427 41 E N 0.257 120.474 120.200 0.028 0.000 2.046 41 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 41 E C 0.322 176.941 176.600 0.032 0.000 0.982 41 E CA 1.023 57.438 56.400 0.024 0.000 0.800 41 E CB 0.096 29.806 29.700 0.017 0.000 0.756 41 E HN 0.512 nan 8.360 nan 0.000 0.449 42 R N 0.135 120.653 120.500 0.029 0.000 2.711 42 R HA 0.497 4.837 4.340 -0.000 0.000 0.284 42 R C -0.880 175.434 176.300 0.023 0.000 0.968 42 R CA -0.547 55.573 56.100 0.034 0.000 0.924 42 R CB 2.481 32.797 30.300 0.027 0.000 1.162 42 R HN -0.190 nan 8.270 nan 0.000 0.465 43 V N 2.116 122.047 119.914 0.028 0.000 2.305 43 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 43 V C 0.759 176.830 176.094 -0.037 0.000 1.020 43 V CA -0.924 61.349 62.300 -0.044 0.000 0.811 43 V CB 1.165 32.911 31.823 -0.128 0.000 1.031 43 V HN 0.997 nan 8.190 nan 0.000 0.439 44 G N 3.040 111.823 108.800 -0.029 0.000 2.760 44 G HA2 0.261 4.221 3.960 -0.000 0.000 0.236 44 G HA3 0.261 4.221 3.960 -0.000 0.000 0.236 44 G C 1.101 176.008 174.900 0.011 0.000 1.243 44 G CA 0.297 45.400 45.100 0.004 0.000 0.850 44 G HN 1.001 nan 8.290 nan 0.000 0.595 45 A N 0.330 123.196 122.820 0.077 0.000 2.016 45 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 45 A C 2.450 180.079 177.584 0.075 0.000 1.162 45 A CA 1.684 53.802 52.037 0.134 0.000 0.662 45 A CB -0.331 18.744 19.000 0.124 0.000 0.812 45 A HN 1.143 nan 8.150 nan 0.000 0.450 46 G N -1.006 107.819 108.800 0.043 0.000 2.776 46 G HA2 0.221 4.181 3.960 -0.000 0.000 0.209 46 G HA3 0.221 4.181 3.960 -0.000 0.000 0.209 46 G C 1.265 176.192 174.900 0.045 0.000 1.145 46 G CA 1.018 46.150 45.100 0.054 0.000 0.791 46 G HN 0.644 nan 8.290 nan 0.000 0.530 47 A N 1.844 124.653 122.820 -0.018 0.000 1.862 47 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 47 A C 0.913 178.492 177.584 -0.010 0.000 1.220 47 A CA 1.199 53.205 52.037 -0.052 0.000 0.616 47 A CB -0.751 18.176 19.000 -0.121 0.000 0.878 47 A HN 0.295 nan 8.150 nan 0.000 0.453 48 P HA -0.129 nan 4.420 nan 0.000 0.215 48 P C 1.595 178.948 177.300 0.088 0.000 1.153 48 P CA 1.764 64.874 63.100 0.016 0.000 0.853 48 P CB -0.265 31.455 31.700 0.035 0.000 0.788 49 V N -0.337 119.638 119.914 0.103 0.000 2.233 49 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 49 V C 2.673 178.830 176.094 0.106 0.000 1.050 49 V CA 2.139 64.499 62.300 0.100 0.000 1.010 49 V CB -1.687 30.191 31.823 0.091 0.000 0.637 49 V HN -0.019 nan 8.190 nan 0.000 0.444 50 Y N 0.103 120.401 120.300 -0.004 0.000 2.030 50 Y HA -0.344 4.206 4.550 -0.000 0.000 0.274 50 Y C 2.446 178.335 175.900 -0.018 0.000 1.153 50 Y CA 2.291 60.381 58.100 -0.016 0.000 1.115 50 Y CB -0.354 38.091 38.460 -0.024 0.000 0.969 50 Y HN 0.213 nan 8.280 nan 0.000 0.488 51 L N 0.722 122.118 121.223 0.289 0.000 2.013 51 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 51 L C 2.396 179.323 176.870 0.094 0.000 1.073 51 L CA 2.312 57.247 54.840 0.158 0.000 0.753 51 L CB -1.551 40.547 42.059 0.064 0.000 0.890 51 L HN 0.320 nan 8.230 nan 0.000 0.432 52 A N -0.398 122.479 122.820 0.094 0.000 1.883 52 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 52 A C 2.484 180.067 177.584 -0.002 0.000 1.186 52 A CA 2.392 54.490 52.037 0.101 0.000 0.624 52 A CB -1.377 17.703 19.000 0.135 0.000 0.822 52 A HN 0.656 nan 8.150 nan 0.000 0.444 53 A N -0.722 122.084 122.820 -0.022 0.000 1.940 53 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 53 A C 2.206 179.725 177.584 -0.108 0.000 1.176 53 A CA 1.917 53.897 52.037 -0.095 0.000 0.631 53 A CB -0.887 18.027 19.000 -0.143 0.000 0.814 53 A HN 0.457 nan 8.150 nan 0.000 0.446 54 V N -0.146 119.737 119.914 -0.052 0.000 2.453 54 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 54 V C 2.468 178.541 176.094 -0.036 0.000 1.048 54 V CA 1.666 63.975 62.300 0.016 0.000 1.049 54 V CB -0.666 31.216 31.823 0.098 0.000 0.672 54 V HN 0.557 nan 8.190 nan 0.000 0.457 55 L N -0.202 120.949 121.223 -0.119 0.000 2.109 55 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 55 L C 2.548 179.046 176.870 -0.619 0.000 1.086 55 L CA 1.648 56.362 54.840 -0.210 0.000 0.760 55 L CB -0.429 41.613 42.059 -0.029 0.000 0.910 55 L HN 0.421 nan 8.230 nan 0.000 0.437 56 E N -0.069 119.564 120.200 -0.944 0.000 2.015 56 E HA -0.296 4.054 4.350 -0.000 0.000 0.191 56 E C 2.226 178.556 176.600 -0.450 0.000 0.991 56 E CA 1.456 57.141 56.400 -1.192 0.000 0.802 56 E CB -0.278 28.963 29.700 -0.764 0.000 0.759 56 E HN 0.352 nan 8.360 nan 0.000 0.447 57 Y N 1.618 121.724 120.300 -0.324 0.000 2.030 57 Y HA -0.309 4.241 4.550 0.000 0.000 0.272 57 Y C 1.984 177.798 175.900 -0.144 0.000 1.185 57 Y CA 2.098 60.086 58.100 -0.186 0.000 1.120 57 Y CB -0.727 37.645 38.460 -0.148 0.000 0.955 57 Y HN 0.100 nan 8.280 nan 0.000 0.495 58 L N -0.732 120.183 121.223 -0.514 0.000 2.079 58 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 58 L C 2.288 178.961 176.870 -0.327 0.000 1.081 58 L CA 2.006 56.541 54.840 -0.509 0.000 0.752 58 L CB -0.833 41.084 42.059 -0.237 0.000 0.896 58 L HN 0.302 nan 8.230 nan 0.000 0.433 59 T N -0.555 113.855 114.554 -0.240 0.000 2.904 59 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 59 T C 1.971 176.614 174.700 -0.094 0.000 1.059 59 T CA 1.009 63.049 62.100 -0.100 0.000 1.137 59 T CB -0.073 68.818 68.868 0.038 0.000 0.879 59 T HN 0.432 nan 8.240 nan 0.000 0.467 60 A N 1.616 124.349 122.820 -0.145 0.000 1.873 60 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 60 A C 2.207 179.719 177.584 -0.120 0.000 1.186 60 A CA 1.788 53.775 52.037 -0.084 0.000 0.616 60 A CB -0.601 18.369 19.000 -0.050 0.000 0.823 60 A HN 0.416 nan 8.150 nan 0.000 0.442 61 E N 0.460 120.505 120.200 -0.258 0.000 2.049 61 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 61 E C 1.725 178.242 176.600 -0.138 0.000 1.007 61 E CA 1.841 58.090 56.400 -0.251 0.000 0.809 61 E CB -0.383 29.036 29.700 -0.468 0.000 0.749 61 E HN 0.635 nan 8.360 nan 0.000 0.450 62 I N -0.028 120.468 120.570 -0.124 0.000 2.252 62 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 62 I C 2.309 178.408 176.117 -0.031 0.000 1.102 62 I CA 0.781 62.042 61.300 -0.064 0.000 1.385 62 I CB -0.269 37.703 38.000 -0.047 0.000 1.064 62 I HN 0.164 nan 8.210 nan 0.000 0.414 63 L N 0.496 121.704 121.223 -0.024 0.000 2.083 63 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 63 L C 2.598 179.467 176.870 -0.001 0.000 1.083 63 L CA 1.282 56.123 54.840 0.001 0.000 0.752 63 L CB -0.617 41.449 42.059 0.013 0.000 0.899 63 L HN 0.281 nan 8.230 nan 0.000 0.433 64 E N 1.229 121.421 120.200 -0.014 0.000 2.023 64 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 64 E C 2.119 178.714 176.600 -0.008 0.000 1.003 64 E CA 1.752 58.146 56.400 -0.009 0.000 0.809 64 E CB -0.473 29.218 29.700 -0.015 0.000 0.755 64 E HN 0.390 nan 8.360 nan 0.000 0.449 65 L N -0.103 121.111 121.223 -0.015 0.000 2.131 65 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 65 L C 2.560 179.427 176.870 -0.005 0.000 1.092 65 L CA 1.101 55.934 54.840 -0.012 0.000 0.759 65 L CB -0.577 41.472 42.059 -0.016 0.000 0.903 65 L HN 0.265 nan 8.230 nan 0.000 0.435 66 A N 0.183 123.007 122.820 0.008 0.000 1.970 66 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 66 A C 2.397 180.001 177.584 0.033 0.000 1.170 66 A CA 1.244 53.301 52.037 0.034 0.000 0.645 66 A CB -0.921 18.108 19.000 0.050 0.000 0.816 66 A HN 0.409 nan 8.150 nan 0.000 0.447 67 G N 0.369 109.181 108.800 0.019 0.000 2.422 67 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 67 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 67 G C 1.382 176.278 174.900 -0.007 0.000 1.146 67 G CA 1.039 46.150 45.100 0.017 0.000 0.769 67 G HN 0.532 nan 8.290 nan 0.000 0.547 68 N N 1.524 120.213 118.700 -0.018 0.000 2.080 68 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 68 N C 2.588 178.058 175.510 -0.067 0.000 1.036 68 N CA 1.319 54.349 53.050 -0.033 0.000 0.846 68 N CB -0.873 37.599 38.487 -0.025 0.000 1.015 68 N HN 0.272 nan 8.380 nan 0.000 0.423 69 A N 1.333 124.107 122.820 -0.077 0.000 1.915 69 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 69 A C 2.390 179.793 177.584 -0.302 0.000 1.198 69 A CA 2.618 54.569 52.037 -0.144 0.000 0.647 69 A CB -1.049 17.889 19.000 -0.104 0.000 0.825 69 A HN 0.379 nan 8.150 nan 0.000 0.456 70 A N -0.815 121.816 122.820 -0.315 0.000 1.898 70 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 70 A C 2.253 179.733 177.584 -0.173 0.000 1.181 70 A CA 1.672 53.476 52.037 -0.389 0.000 0.620 70 A CB -0.534 18.457 19.000 -0.014 0.000 0.819 70 A HN 0.588 nan 8.150 nan 0.000 0.442 71 R N 0.004 120.447 120.500 -0.094 0.000 2.096 71 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 71 R C 1.069 177.329 176.300 -0.068 0.000 1.139 71 R CA 1.999 58.066 56.100 -0.055 0.000 0.952 71 R CB -0.568 29.710 30.300 -0.036 0.000 0.854 71 R HN 0.422 nan 8.270 nan 0.000 0.436 72 D N 0.319 120.667 120.400 -0.087 0.000 2.354 72 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 72 D C 0.375 176.627 176.300 -0.080 0.000 0.970 72 D CA 0.857 54.811 54.000 -0.076 0.000 0.905 72 D CB -0.114 40.639 40.800 -0.078 0.000 0.903 72 D HN 0.333 nan 8.370 nan 0.000 0.508 73 N N 0.545 119.181 118.700 -0.107 0.000 2.235 73 N HA -0.012 4.728 4.740 -0.000 0.000 0.231 73 N C -0.331 175.158 175.510 -0.034 0.000 1.177 73 N CA -0.125 52.879 53.050 -0.077 0.000 0.874 73 N CB 0.840 39.258 38.487 -0.116 0.000 1.097 73 N HN -0.087 nan 8.380 nan 0.000 0.518 74 K N 0.699 121.080 120.400 -0.031 0.000 3.150 74 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 74 K C -0.608 175.997 176.600 0.010 0.000 1.028 74 K CA 0.929 57.210 56.287 -0.009 0.000 0.753 74 K CB -1.728 30.770 32.500 -0.003 0.000 1.288 74 K HN 0.453 nan 8.250 nan 0.000 0.473 75 K N -0.767 119.642 120.400 0.015 0.000 2.464 75 K HA 0.318 4.638 4.320 -0.000 0.000 0.253 75 K C 1.152 177.784 176.600 0.053 0.000 0.933 75 K CA -0.222 56.099 56.287 0.057 0.000 0.801 75 K CB 1.573 34.157 32.500 0.140 0.000 1.271 75 K HN 0.146 nan 8.250 nan 0.000 0.430 76 T N -1.815 112.771 114.554 0.052 0.000 3.044 76 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 76 T C 0.617 175.350 174.700 0.055 0.000 1.081 76 T CA 0.042 62.167 62.100 0.043 0.000 1.040 76 T CB 0.173 69.057 68.868 0.028 0.000 0.962 76 T HN 0.428 nan 8.240 nan 0.000 0.506 77 R N 1.173 121.716 120.500 0.071 0.000 2.343 77 R HA 0.571 4.911 4.340 -0.000 0.000 0.320 77 R C -0.933 175.413 176.300 0.077 0.000 0.956 77 R CA -0.874 55.259 56.100 0.056 0.000 0.836 77 R CB 0.709 31.023 30.300 0.023 0.000 1.151 77 R HN 0.294 nan 8.270 nan 0.000 0.450 78 I N 6.885 127.499 120.570 0.074 0.000 2.556 78 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 78 I C 0.792 176.853 176.117 -0.093 0.000 1.114 78 I CA -0.049 61.295 61.300 0.075 0.000 1.418 78 I CB 0.604 38.651 38.000 0.079 0.000 1.394 78 I HN 0.544 nan 8.210 nan 0.000 0.552 79 I N 3.519 123.902 120.570 -0.312 0.000 3.294 79 I HA 0.508 4.678 4.170 -0.000 0.000 0.311 79 I C -2.306 173.697 176.117 -0.190 0.000 1.111 79 I CA -2.450 58.690 61.300 -0.266 0.000 0.976 79 I CB 1.204 38.997 38.000 -0.346 0.000 1.260 79 I HN 0.198 nan 8.210 nan 0.000 0.474 80 P HA -0.199 nan 4.420 nan 0.000 0.215 80 P C 1.478 178.757 177.300 -0.036 0.000 1.163 80 P CA 1.472 64.539 63.100 -0.056 0.000 0.894 80 P CB -0.148 31.525 31.700 -0.045 0.000 0.791 81 R N -0.369 120.092 120.500 -0.065 0.000 2.133 81 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 81 R C 2.172 178.574 176.300 0.169 0.000 1.151 81 R CA 1.978 58.096 56.100 0.030 0.000 0.971 81 R CB -1.460 28.860 30.300 0.033 0.000 0.866 81 R HN 0.495 nan 8.270 nan 0.000 0.447 82 H N -1.148 117.921 119.070 -0.002 0.000 2.470 82 H HA 0.054 4.610 4.556 -0.000 0.000 0.289 82 H C 2.071 177.397 175.328 -0.004 0.000 1.033 82 H CA 0.540 56.587 56.048 -0.002 0.000 1.331 82 H CB 0.234 29.995 29.762 -0.002 0.000 1.414 82 H HN 0.102 nan 8.280 nan 0.000 0.545 83 L N 0.545 121.833 121.223 0.108 0.000 2.109 83 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 83 L C 2.653 179.546 176.870 0.039 0.000 1.086 83 L CA 0.815 55.688 54.840 0.054 0.000 0.760 83 L CB -0.091 41.985 42.059 0.028 0.000 0.910 83 L HN 0.232 nan 8.230 nan 0.000 0.437 84 Q N 0.757 120.581 119.800 0.041 0.000 2.016 84 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 84 Q C 2.124 178.141 176.000 0.029 0.000 0.978 84 Q CA 1.734 57.554 55.803 0.029 0.000 0.833 84 Q CB -0.337 28.417 28.738 0.027 0.000 0.895 84 Q HN 0.430 nan 8.270 nan 0.000 0.427 85 L N -0.040 121.207 121.223 0.041 0.000 2.353 85 L HA -0.097 4.243 4.340 -0.000 0.000 0.220 85 L C 2.198 179.076 176.870 0.013 0.000 1.133 85 L CA 0.844 55.699 54.840 0.025 0.000 0.798 85 L CB -0.566 41.508 42.059 0.025 0.000 0.922 85 L HN 0.329 nan 8.230 nan 0.000 0.445 86 A N -0.913 121.918 122.820 0.018 0.000 1.984 86 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 86 A C 2.243 179.828 177.584 0.000 0.000 1.173 86 A CA 0.614 52.654 52.037 0.006 0.000 0.673 86 A CB -0.205 18.802 19.000 0.010 0.000 0.830 86 A HN 0.136 nan 8.150 nan 0.000 0.453 87 V N 0.580 120.496 119.914 0.004 0.000 2.446 87 V HA -0.105 4.015 4.120 -0.000 0.000 0.244 87 V C 2.269 178.363 176.094 -0.000 0.000 1.039 87 V CA 1.436 63.735 62.300 -0.001 0.000 1.045 87 V CB -0.590 31.233 31.823 0.000 0.000 0.681 87 V HN 0.480 nan 8.190 nan 0.000 0.459 88 R N 0.581 121.083 120.500 0.004 0.000 2.323 88 R HA 0.086 4.426 4.340 -0.000 0.000 0.198 88 R C 0.985 177.286 176.300 0.002 0.000 0.988 88 R CA 0.384 56.486 56.100 0.004 0.000 1.041 88 R CB -0.415 29.889 30.300 0.006 0.000 0.926 88 R HN 0.471 nan 8.270 nan 0.000 0.476 89 N N 0.913 119.613 118.700 0.001 0.000 2.205 89 N HA -0.023 4.717 4.740 -0.000 0.000 0.201 89 N C -0.579 174.929 175.510 -0.002 0.000 1.128 89 N CA 0.206 53.255 53.050 -0.001 0.000 0.867 89 N CB 0.526 39.011 38.487 -0.003 0.000 0.996 89 N HN 0.174 nan 8.380 nan 0.000 0.503 90 D N 0.384 120.782 120.400 -0.003 0.000 2.217 90 D HA 0.092 4.732 4.640 -0.000 0.000 0.243 90 D C 1.013 177.312 176.300 -0.001 0.000 1.054 90 D CA -0.354 53.644 54.000 -0.003 0.000 0.838 90 D CB 1.835 42.630 40.800 -0.008 0.000 1.162 90 D HN -0.051 nan 8.370 nan 0.000 0.472 91 E N 2.550 122.751 120.200 0.001 0.000 2.051 91 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 91 E C 0.961 177.563 176.600 0.003 0.000 0.991 91 E CA 1.204 57.605 56.400 0.002 0.000 0.799 91 E CB 0.272 29.974 29.700 0.004 0.000 0.748 91 E HN 0.621 nan 8.360 nan 0.000 0.449 92 E N 0.504 120.706 120.200 0.004 0.000 2.017 92 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 92 E C 2.443 179.043 176.600 0.000 0.000 0.997 92 E CA 1.160 57.563 56.400 0.006 0.000 0.804 92 E CB -0.231 29.477 29.700 0.012 0.000 0.757 92 E HN 0.322 nan 8.360 nan 0.000 0.448 93 L N 1.345 122.563 121.223 -0.007 0.000 2.042 93 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 93 L C 2.463 179.329 176.870 -0.007 0.000 1.076 93 L CA 1.228 56.060 54.840 -0.013 0.000 0.749 93 L CB -0.617 41.428 42.059 -0.023 0.000 0.893 93 L HN 0.155 nan 8.230 nan 0.000 0.432 94 N N 0.451 119.148 118.700 -0.004 0.000 2.192 94 N HA -0.259 4.481 4.740 -0.000 0.000 0.188 94 N C 1.753 177.263 175.510 0.001 0.000 1.013 94 N CA 1.520 54.570 53.050 -0.001 0.000 0.863 94 N CB -0.034 38.453 38.487 0.000 0.000 0.990 94 N HN 0.237 nan 8.380 nan 0.000 0.430 95 K N -0.408 119.992 120.400 0.001 0.000 2.044 95 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 95 K C 1.911 178.513 176.600 0.003 0.000 1.049 95 K CA 0.852 57.141 56.287 0.003 0.000 0.945 95 K CB -0.276 32.227 32.500 0.005 0.000 0.724 95 K HN 0.216 nan 8.250 nan 0.000 0.440 96 L N 1.237 122.461 121.223 0.002 0.000 2.127 96 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 96 L C 1.001 177.872 176.870 0.001 0.000 1.089 96 L CA 1.674 56.515 54.840 0.001 0.000 0.757 96 L CB 0.011 42.069 42.059 -0.002 0.000 0.899 96 L HN 0.167 nan 8.230 nan 0.000 0.434 97 L N -0.673 120.550 121.223 -0.000 0.000 3.154 97 L HA 0.341 4.681 4.340 -0.000 0.000 0.266 97 L C 1.830 178.702 176.870 0.003 0.000 1.300 97 L CA 0.204 55.044 54.840 0.001 0.000 1.028 97 L CB -0.246 41.813 42.059 -0.000 0.000 1.412 97 L HN 0.204 nan 8.230 nan 0.000 0.564 98 G N 0.327 109.129 108.800 0.003 0.000 2.462 98 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 98 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 98 G C 1.516 176.418 174.900 0.004 0.000 1.121 98 G CA 0.401 45.503 45.100 0.004 0.000 0.758 98 G HN 0.358 nan 8.290 nan 0.000 0.559 99 R N -0.746 119.758 120.500 0.005 0.000 2.546 99 R HA 0.312 4.652 4.340 -0.000 0.000 0.320 99 R C -0.573 175.731 176.300 0.006 0.000 1.021 99 R CA -0.274 55.829 56.100 0.006 0.000 1.088 99 R CB 1.130 31.433 30.300 0.006 0.000 1.278 99 R HN 0.157 nan 8.270 nan 0.000 0.557 100 V N 0.903 120.821 119.914 0.006 0.000 2.481 100 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 100 V C 0.210 176.307 176.094 0.005 0.000 1.042 100 V CA -0.388 61.916 62.300 0.006 0.000 0.928 100 V CB 1.904 33.730 31.823 0.006 0.000 0.986 100 V HN 0.077 nan 8.190 nan 0.000 0.462 101 T N 5.718 120.275 114.554 0.005 0.000 2.791 101 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 101 T C -0.173 174.529 174.700 0.004 0.000 0.999 101 T CA -0.130 61.972 62.100 0.005 0.000 0.952 101 T CB 0.658 69.528 68.868 0.004 0.000 0.938 101 T HN 0.380 nan 8.240 nan 0.000 0.444 102 I N 3.289 123.861 120.570 0.004 0.000 2.308 102 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 102 I C 1.082 177.200 176.117 0.000 0.000 1.078 102 I CA -0.667 60.635 61.300 0.003 0.000 1.292 102 I CB 0.526 38.529 38.000 0.004 0.000 1.423 102 I HN 0.687 nan 8.210 nan 0.000 0.493 103 A N 6.629 129.448 122.820 -0.001 0.000 2.565 103 A HA 0.032 4.352 4.320 -0.000 0.000 0.237 103 A C 0.870 178.449 177.584 -0.008 0.000 1.053 103 A CA 0.147 52.181 52.037 -0.004 0.000 0.755 103 A CB 0.097 19.095 19.000 -0.004 0.000 0.980 103 A HN 0.828 nan 8.150 nan 0.000 0.506 104 Q N 0.112 119.907 119.800 -0.007 0.000 2.478 104 Q HA -0.188 4.152 4.340 -0.000 0.000 0.286 104 Q C 0.845 176.839 176.000 -0.010 0.000 1.299 104 Q CA 1.179 56.975 55.803 -0.011 0.000 0.826 104 Q CB -1.938 26.789 28.738 -0.019 0.000 1.199 104 Q HN 1.301 nan 8.270 nan 0.000 0.451 105 G N -1.058 107.741 108.800 -0.002 0.000 2.939 105 G HA2 0.412 4.372 3.960 -0.000 0.000 0.216 105 G HA3 0.412 4.372 3.960 -0.000 0.000 0.216 105 G C 0.825 175.732 174.900 0.012 0.000 1.125 105 G CA 1.026 46.129 45.100 0.005 0.000 0.766 105 G HN 0.879 nan 8.290 nan 0.000 0.541 106 G N -0.597 108.208 108.800 0.009 0.000 2.692 106 G HA2 0.102 4.062 3.960 -0.000 0.000 0.248 106 G HA3 0.102 4.062 3.960 -0.000 0.000 0.248 106 G C 0.025 174.932 174.900 0.012 0.000 1.340 106 G CA 0.530 45.637 45.100 0.011 0.000 0.896 106 G HN 1.534 nan 8.290 nan 0.000 0.570 107 V N -2.730 117.191 119.914 0.012 0.000 3.040 107 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 107 V C 0.765 176.866 176.094 0.011 0.000 1.115 107 V CA -1.349 60.958 62.300 0.010 0.000 0.998 107 V CB 1.758 33.586 31.823 0.008 0.000 1.042 107 V HN 1.038 nan 8.190 nan 0.000 0.433 108 L N 2.218 123.447 121.223 0.010 0.000 2.461 108 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 108 L C -2.023 174.851 176.870 0.007 0.000 1.197 108 L CA -1.142 53.703 54.840 0.009 0.000 0.836 108 L CB 0.377 42.440 42.059 0.006 0.000 1.105 108 L HN 0.528 nan 8.230 nan 0.000 0.477 109 P HA 0.176 nan 4.420 nan 0.000 0.271 109 P C -1.112 176.190 177.300 0.003 0.000 1.233 109 P CA 0.018 63.121 63.100 0.005 0.000 0.764 109 P CB 0.462 32.165 31.700 0.004 0.000 0.825 110 N N 3.065 121.767 118.700 0.003 0.000 2.718 110 N HA 0.318 5.058 4.740 -0.000 0.000 0.260 110 N C -1.873 173.639 175.510 0.002 0.000 1.089 110 N CA -0.335 52.716 53.050 0.003 0.000 1.021 110 N CB 0.790 39.279 38.487 0.003 0.000 1.618 110 N HN 0.119 nan 8.380 nan 0.000 0.554 111 I N 2.328 122.900 120.570 0.002 0.000 2.418 111 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 111 I C -0.073 176.045 176.117 0.002 0.000 1.008 111 I CA -0.959 60.342 61.300 0.002 0.000 1.104 111 I CB 1.803 39.804 38.000 0.002 0.000 1.264 111 I HN 0.354 nan 8.210 nan 0.000 0.438 112 Q N 3.848 123.649 119.800 0.002 0.000 2.262 112 Q HA -0.041 4.299 4.340 -0.000 0.000 0.298 112 Q C 1.515 177.516 176.000 0.001 0.000 1.083 112 Q CA 0.336 56.139 55.803 0.001 0.000 0.962 112 Q CB 0.789 29.528 28.738 0.001 0.000 1.104 112 Q HN 0.943 nan 8.270 nan 0.000 0.376 113 S N 1.948 117.648 115.700 0.001 0.000 2.378 113 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 113 S C 1.525 176.126 174.600 0.001 0.000 1.052 113 S CA 1.555 59.756 58.200 0.001 0.000 1.084 113 S CB -0.446 62.754 63.200 0.001 0.000 0.950 113 S HN 0.498 nan 8.310 nan 0.000 0.440 114 V N 1.148 121.063 119.914 0.001 0.000 3.535 114 V HA 0.245 4.365 4.120 -0.000 0.000 0.276 114 V C 1.082 177.177 176.094 0.001 0.000 1.227 114 V CA 0.888 63.188 62.300 0.001 0.000 1.209 114 V CB -0.945 30.878 31.823 0.001 0.000 0.969 114 V HN 0.605 nan 8.190 nan 0.000 0.469 115 L N -1.247 119.976 121.223 0.001 0.000 2.840 115 L HA 0.328 4.668 4.340 -0.000 0.000 0.249 115 L C 0.879 177.749 176.870 0.001 0.000 1.119 115 L CA -0.135 54.706 54.840 0.001 0.000 0.930 115 L CB 0.410 42.469 42.059 0.001 0.000 1.295 115 L HN 0.195 nan 8.230 nan 0.000 0.534 116 L N 1.551 122.774 121.223 0.001 0.000 2.474 116 L HA 0.137 4.477 4.340 -0.000 0.000 0.259 116 L C -1.465 175.406 176.870 0.001 0.000 1.232 116 L CA -1.405 53.436 54.840 0.001 0.000 0.821 116 L CB -0.137 41.923 42.059 0.001 0.000 1.108 116 L HN -0.055 nan 8.230 nan 0.000 0.495 117 P HA 0.012 nan 4.420 nan 0.000 0.268 117 P C -0.346 176.954 177.300 0.001 0.000 1.208 117 P CA -0.149 62.952 63.100 0.001 0.000 0.777 117 P CB 0.553 32.254 31.700 0.001 0.000 0.875 118 K N 1.014 121.414 120.400 0.001 0.000 2.211 118 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 118 K C 0.713 177.313 176.600 0.000 0.000 1.047 118 K CA 0.779 57.067 56.287 0.000 0.000 0.935 118 K CB -0.252 32.248 32.500 0.000 0.000 0.728 118 K HN 0.455 nan 8.250 nan 0.000 0.452 119 K N 0.000 120.400 120.400 0.000 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.287 56.287 0.000 0.000 0.838 119 K CB 0.000 32.500 32.500 0.000 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543