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 1kj1_1_Q DATA FIRST_RESID 1 DATA SEQUENCE RNILMNDEGL YAGQSLDVEP YHLIMQEDcN LVLYDHSTAV WTTNTDIPGK DATA SEQUENCE KGcKAVLQSD GNFVVYDAEG RSLWASHSVR GNGNYVLVLQ EDGNVVIYGS DATA SEQUENCE DIWSTNTYK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.324 176.300 0.040 0.000 0.893 1 R CA 0.000 56.127 56.100 0.045 0.000 0.921 1 R CB 0.000 30.329 30.300 0.049 0.000 0.687 2 N N 0.226 118.944 118.700 0.029 0.000 2.143 2 N HA 0.299 5.039 4.740 -0.000 0.000 0.222 2 N C -0.329 175.186 175.510 0.009 0.000 1.264 2 N CA -0.466 52.595 53.050 0.018 0.000 0.897 2 N CB 1.337 39.833 38.487 0.014 0.000 1.092 2 N HN 0.417 nan 8.380 nan 0.000 0.516 3 I N 0.581 121.160 120.570 0.015 0.000 2.894 3 I HA 0.439 4.609 4.170 -0.000 0.000 0.302 3 I C -1.922 174.205 176.117 0.016 0.000 1.188 3 I CA -1.180 60.126 61.300 0.010 0.000 1.014 3 I CB 2.631 40.641 38.000 0.016 0.000 1.242 3 I HN -0.065 nan 8.210 nan 0.000 0.430 4 L N 6.440 127.666 121.223 0.004 0.000 2.409 4 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 4 L C -0.603 176.286 176.870 0.031 0.000 0.980 4 L CA -0.062 54.790 54.840 0.020 0.000 0.826 4 L CB 1.846 43.907 42.059 0.003 0.000 1.268 4 L HN 0.556 nan 8.230 nan 0.000 0.407 5 M N 1.462 121.091 119.600 0.048 0.000 2.792 5 M HA 0.431 4.911 4.480 -0.000 0.000 0.294 5 M C 0.238 176.584 176.300 0.077 0.000 1.215 5 M CA -0.803 54.531 55.300 0.057 0.000 0.883 5 M CB 0.941 33.565 32.600 0.040 0.000 1.620 5 M HN 0.455 nan 8.290 nan 0.000 0.511 6 N N 1.530 120.281 118.700 0.086 0.000 2.217 6 N HA -0.106 4.634 4.740 -0.000 0.000 0.268 6 N C -0.908 174.651 175.510 0.081 0.000 1.290 6 N CA 0.610 53.721 53.050 0.102 0.000 0.831 6 N CB 0.001 38.539 38.487 0.085 0.000 1.057 6 N HN 0.620 nan 8.380 nan 0.000 0.481 7 D N -0.014 120.442 120.400 0.092 0.000 3.046 7 D HA -0.169 4.471 4.640 -0.000 0.000 0.210 7 D C -0.645 175.700 176.300 0.074 0.000 1.124 7 D CA 1.221 55.267 54.000 0.076 0.000 0.986 7 D CB -0.638 40.197 40.800 0.058 0.000 1.118 7 D HN 0.618 nan 8.370 nan 0.000 0.416 8 E N -0.147 120.102 120.200 0.082 0.000 2.283 8 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 8 E C 0.713 177.359 176.600 0.076 0.000 1.031 8 E CA -0.179 56.267 56.400 0.077 0.000 0.868 8 E CB 1.632 31.377 29.700 0.075 0.000 1.094 8 E HN 0.216 nan 8.360 nan 0.000 0.401 9 G N 0.769 109.588 108.800 0.032 0.000 2.649 9 G HA2 0.505 4.465 3.960 -0.000 0.000 0.290 9 G HA3 0.505 4.465 3.960 -0.000 0.000 0.290 9 G C -1.576 173.283 174.900 -0.069 0.000 1.426 9 G CA -0.811 44.278 45.100 -0.020 0.000 0.794 9 G HN 0.307 nan 8.290 nan 0.000 0.483 10 L N 1.018 122.200 121.223 -0.068 0.000 2.298 10 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 10 L C -0.684 176.119 176.870 -0.111 0.000 1.013 10 L CA -0.783 54.050 54.840 -0.011 0.000 0.824 10 L CB 1.156 43.270 42.059 0.090 0.000 1.221 10 L HN 0.484 nan 8.230 nan 0.000 0.418 11 Y N 1.387 121.736 120.300 0.080 0.000 2.340 11 Y HA 0.425 4.975 4.550 -0.000 0.000 0.327 11 Y C 0.991 176.926 175.900 0.060 0.000 1.321 11 Y CA -0.360 57.779 58.100 0.065 0.000 1.433 11 Y CB 0.782 39.273 38.460 0.052 0.000 1.373 11 Y HN 0.610 nan 8.280 nan 0.000 0.538 12 A N 0.786 123.746 122.820 0.233 0.000 2.561 12 A HA 0.345 4.665 4.320 -0.000 0.000 0.251 12 A C 1.361 179.019 177.584 0.123 0.000 1.062 12 A CA 1.022 53.143 52.037 0.139 0.000 0.761 12 A CB -1.429 17.640 19.000 0.113 0.000 0.986 12 A HN 1.447 nan 8.150 nan 0.000 0.510 13 G N 1.585 110.444 108.800 0.099 0.000 2.241 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 13 G C 0.300 175.255 174.900 0.092 0.000 0.998 13 G CA 0.496 45.645 45.100 0.083 0.000 0.621 13 G HN 0.941 nan 8.290 nan 0.000 0.519 14 Q N 0.522 120.393 119.800 0.119 0.000 2.317 14 Q HA 0.644 4.984 4.340 -0.000 0.000 0.229 14 Q C 0.353 176.424 176.000 0.118 0.000 0.984 14 Q CA 0.368 56.243 55.803 0.120 0.000 0.911 14 Q CB 1.543 30.371 28.738 0.150 0.000 1.217 14 Q HN 0.819 nan 8.270 nan 0.000 0.501 15 S N -0.345 115.425 115.700 0.118 0.000 2.643 15 S HA 0.624 5.093 4.470 -0.000 0.000 0.270 15 S C -1.282 173.392 174.600 0.123 0.000 1.166 15 S CA -0.995 57.285 58.200 0.133 0.000 0.815 15 S CB 0.778 64.067 63.200 0.149 0.000 1.139 15 S HN 0.448 nan 8.310 nan 0.000 0.472 16 L N 1.179 122.479 121.223 0.127 0.000 2.341 16 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 16 L C -1.197 175.738 176.870 0.109 0.000 1.005 16 L CA -0.602 54.294 54.840 0.094 0.000 0.818 16 L CB 1.631 43.726 42.059 0.060 0.000 1.259 16 L HN 0.714 nan 8.230 nan 0.000 0.418 17 D N 3.204 123.655 120.400 0.086 0.000 2.696 17 D HA 0.332 4.971 4.640 -0.000 0.000 0.251 17 D C -0.600 175.695 176.300 -0.009 0.000 1.188 17 D CA -0.114 53.922 54.000 0.059 0.000 0.876 17 D CB 3.203 44.106 40.800 0.171 0.000 1.334 17 D HN 0.278 nan 8.370 nan 0.000 0.540 18 V N 0.391 120.258 119.914 -0.077 0.000 2.383 18 V HA 0.237 4.357 4.120 -0.000 0.000 0.261 18 V C 1.038 177.045 176.094 -0.144 0.000 0.987 18 V CA -0.654 61.623 62.300 -0.039 0.000 0.853 18 V CB 1.142 32.987 31.823 0.037 0.000 1.095 18 V HN 0.440 nan 8.190 nan 0.000 0.461 19 E N 4.202 124.293 120.200 -0.182 0.000 3.385 19 E HA -0.281 4.069 4.350 -0.000 0.000 0.248 19 E C -0.672 175.645 176.600 -0.473 0.000 1.077 19 E CA 3.507 59.768 56.400 -0.232 0.000 1.827 19 E CB -1.794 27.834 29.700 -0.121 0.000 1.724 19 E HN 0.590 nan 8.360 nan 0.000 0.326 20 P HA -0.148 nan 4.420 nan 0.000 0.220 20 P C -0.037 176.593 177.300 -1.117 0.000 1.144 20 P CA 1.595 64.088 63.100 -1.011 0.000 0.800 20 P CB -0.154 30.867 31.700 -1.132 0.000 0.772 21 Y N -0.888 119.143 120.300 -0.448 0.000 2.468 21 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 21 Y C 0.957 176.456 175.900 -0.668 0.000 1.021 21 Y CA -0.936 56.940 58.100 -0.374 0.000 1.079 21 Y CB 1.264 39.617 38.460 -0.177 0.000 1.226 21 Y HN -0.067 nan 8.280 nan 0.000 0.460 22 H N 2.937 122.157 119.070 0.249 0.000 2.877 22 H HA 0.337 4.893 4.556 -0.000 0.000 0.347 22 H C -1.734 173.734 175.328 0.233 0.000 1.042 22 H CA -0.755 55.413 56.048 0.200 0.000 1.276 22 H CB 2.719 32.583 29.762 0.170 0.000 1.681 22 H HN 0.529 nan 8.280 nan 0.000 0.521 23 L N 4.997 126.375 121.223 0.259 0.000 2.295 23 L HA 0.462 4.801 4.340 -0.000 0.000 0.281 23 L C -1.023 175.977 176.870 0.217 0.000 1.018 23 L CA -0.276 54.689 54.840 0.208 0.000 0.841 23 L CB 0.195 42.323 42.059 0.116 0.000 1.218 23 L HN 0.458 nan 8.230 nan 0.000 0.424 24 I N 5.025 125.741 120.570 0.244 0.000 2.433 24 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 24 I C -0.249 175.963 176.117 0.158 0.000 1.001 24 I CA -0.812 60.609 61.300 0.202 0.000 1.119 24 I CB 1.887 40.021 38.000 0.224 0.000 1.289 24 I HN 0.578 nan 8.210 nan 0.000 0.438 25 M N 6.706 126.382 119.600 0.126 0.000 2.435 25 M HA 0.265 4.745 4.480 -0.000 0.000 0.344 25 M C -0.260 176.092 176.300 0.086 0.000 1.329 25 M CA 0.122 55.476 55.300 0.091 0.000 1.320 25 M CB -0.266 32.383 32.600 0.080 0.000 1.309 25 M HN 0.463 nan 8.290 nan 0.000 0.451 26 Q N 2.229 122.077 119.800 0.080 0.000 2.454 26 Q HA 0.052 4.392 4.340 -0.000 0.000 0.247 26 Q C 0.591 176.622 176.000 0.053 0.000 1.028 26 Q CA 0.074 55.920 55.803 0.072 0.000 0.910 26 Q CB 0.655 29.440 28.738 0.079 0.000 1.276 26 Q HN 0.644 nan 8.270 nan 0.000 0.489 27 E N 1.127 121.355 120.200 0.048 0.000 2.401 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 27 E C 0.283 176.901 176.600 0.031 0.000 1.023 27 E CA 0.886 57.311 56.400 0.041 0.000 0.859 27 E CB 0.036 29.756 29.700 0.033 0.000 0.780 27 E HN 0.562 nan 8.360 nan 0.000 0.523 28 D N -0.454 119.961 120.400 0.026 0.000 2.358 28 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 28 D C 0.319 176.622 176.300 0.005 0.000 1.123 28 D CA -0.527 53.481 54.000 0.014 0.000 0.833 28 D CB -0.364 40.442 40.800 0.011 0.000 0.946 28 D HN 0.066 nan 8.370 nan 0.000 0.505 29 c N -0.491 118.115 118.600 0.011 0.000 4.400 29 c HA -0.211 4.359 4.570 -0.000 0.000 0.275 29 c C 0.329 174.399 174.090 -0.033 0.000 1.391 29 c CA 0.234 56.562 56.329 -0.001 0.000 1.816 29 c CB -2.898 39.612 42.510 0.002 0.000 1.404 29 c HN 0.596 nan 8.230 nan 0.000 0.754 30 N N 0.556 119.234 118.700 -0.036 0.000 2.419 30 N HA 0.603 5.343 4.740 -0.000 0.000 0.277 30 N C -0.743 174.725 175.510 -0.070 0.000 1.006 30 N CA -0.331 52.668 53.050 -0.084 0.000 0.923 30 N CB 0.776 39.216 38.487 -0.078 0.000 1.140 30 N HN 0.393 nan 8.380 nan 0.000 0.488 31 L N 4.581 125.726 121.223 -0.131 0.000 2.276 31 L HA 0.581 4.921 4.340 -0.000 0.000 0.286 31 L C -1.178 175.659 176.870 -0.056 0.000 1.061 31 L CA -0.277 54.534 54.840 -0.049 0.000 0.807 31 L CB 0.882 42.905 42.059 -0.060 0.000 1.177 31 L HN 0.300 nan 8.230 nan 0.000 0.429 32 V N 5.678 125.615 119.914 0.038 0.000 2.760 32 V HA 0.425 4.544 4.120 -0.000 0.000 0.309 32 V C -0.910 175.196 176.094 0.020 0.000 1.077 32 V CA -0.754 61.515 62.300 -0.052 0.000 0.910 32 V CB 1.882 33.553 31.823 -0.254 0.000 1.008 32 V HN 0.650 nan 8.190 nan 0.000 0.424 33 L N 4.780 126.026 121.223 0.038 0.000 2.272 33 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 33 L C -1.279 175.560 176.870 -0.053 0.000 1.032 33 L CA 0.034 54.926 54.840 0.087 0.000 0.810 33 L CB 0.672 42.823 42.059 0.153 0.000 1.205 33 L HN 0.559 nan 8.230 nan 0.000 0.422 34 Y N 2.797 123.227 120.300 0.218 0.000 2.360 34 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 34 Y C -0.060 176.006 175.900 0.277 0.000 1.039 34 Y CA -0.559 57.677 58.100 0.226 0.000 1.109 34 Y CB 1.497 40.088 38.460 0.219 0.000 1.201 34 Y HN 0.528 nan 8.280 nan 0.000 0.458 35 D N 2.868 123.521 120.400 0.422 0.000 2.443 35 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 35 D C 0.097 176.606 176.300 0.347 0.000 1.097 35 D CA 0.257 54.478 54.000 0.369 0.000 0.865 35 D CB -0.181 40.842 40.800 0.372 0.000 1.034 35 D HN 0.809 nan 8.370 nan 0.000 0.511 36 H N 1.442 120.591 119.070 0.132 0.000 1.457 36 H HA -0.270 4.286 4.556 -0.000 0.000 0.090 36 H C 0.731 176.152 175.328 0.155 0.000 0.619 36 H CA 1.984 58.101 56.048 0.115 0.000 1.901 36 H CB -1.219 28.569 29.762 0.044 0.000 2.256 36 H HN 0.388 nan 8.280 nan 0.000 0.961 37 S N 0.130 115.999 115.700 0.281 0.000 2.730 37 S HA 0.277 4.747 4.470 -0.000 0.000 0.244 37 S C -0.636 174.129 174.600 0.274 0.000 1.022 37 S CA 0.585 58.869 58.200 0.141 0.000 1.014 37 S CB 0.464 63.694 63.200 0.049 0.000 0.963 37 S HN 0.462 nan 8.310 nan 0.000 0.540 38 T N 2.613 117.386 114.554 0.365 0.000 2.770 38 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 38 T C -0.020 174.857 174.700 0.295 0.000 0.988 38 T CA -0.334 61.949 62.100 0.305 0.000 0.957 38 T CB 1.387 70.370 68.868 0.191 0.000 0.930 38 T HN 0.376 nan 8.240 nan 0.000 0.443 39 A N 2.868 125.777 122.820 0.148 0.000 2.520 39 A HA 0.413 4.733 4.320 -0.000 0.000 0.245 39 A C 0.995 178.549 177.584 -0.050 0.000 1.072 39 A CA -0.236 51.678 52.037 -0.206 0.000 0.761 39 A CB 0.144 18.986 19.000 -0.262 0.000 1.004 39 A HN 0.758 nan 8.150 nan 0.000 0.499 40 V N 1.640 121.535 119.914 -0.031 0.000 3.539 40 V HA 0.201 4.321 4.120 -0.000 0.000 0.262 40 V C -0.101 176.058 176.094 0.109 0.000 1.381 40 V CA 0.498 62.834 62.300 0.060 0.000 1.060 40 V CB -0.032 31.859 31.823 0.114 0.000 0.842 40 V HN 0.893 nan 8.190 nan 0.000 0.445 41 W N -0.814 120.403 121.300 -0.137 0.000 3.217 41 W HA 0.623 5.283 4.660 -0.000 0.000 0.323 41 W C -0.883 175.515 176.519 -0.201 0.000 1.216 41 W CA -0.129 57.133 57.345 -0.137 0.000 1.194 41 W CB 1.828 31.222 29.460 -0.110 0.000 1.397 41 W HN -0.153 nan 8.180 nan 0.000 0.537 42 T N 2.279 116.111 114.554 -1.204 0.000 2.889 42 T HA 0.210 4.559 4.350 -0.000 0.000 0.315 42 T C 0.150 173.838 174.700 -1.686 0.000 1.291 42 T CA 0.170 61.599 62.100 -1.119 0.000 1.028 42 T CB 1.781 70.292 68.868 -0.595 0.000 1.235 42 T HN 0.471 nan 8.240 nan 0.000 0.491 43 T N 2.102 115.900 114.554 -1.259 0.000 3.043 43 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 43 T C 1.074 175.310 174.700 -0.773 0.000 1.094 43 T CA 1.511 62.818 62.100 -1.322 0.000 1.127 43 T CB -0.695 67.585 68.868 -0.979 0.000 0.905 43 T HN 0.833 nan 8.240 nan 0.000 0.490 44 N N 0.654 119.039 118.700 -0.526 0.000 2.776 44 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 44 N C 0.254 175.647 175.510 -0.195 0.000 1.111 44 N CA 1.244 54.111 53.050 -0.304 0.000 0.711 44 N CB -1.645 36.688 38.487 -0.257 0.000 1.065 44 N HN 0.581 nan 8.380 nan 0.000 0.556 45 T N -2.959 111.477 114.554 -0.197 0.000 3.269 45 T HA 0.163 4.513 4.350 -0.000 0.000 0.269 45 T C -0.030 174.625 174.700 -0.076 0.000 0.993 45 T CA -0.122 61.914 62.100 -0.107 0.000 0.909 45 T CB -0.126 68.687 68.868 -0.091 0.000 1.115 45 T HN 0.273 nan 8.240 nan 0.000 0.543 46 D N 1.519 121.872 120.400 -0.078 0.000 2.801 46 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 46 D C -0.094 176.187 176.300 -0.032 0.000 1.128 46 D CA -0.651 53.320 54.000 -0.048 0.000 1.003 46 D CB -0.327 40.444 40.800 -0.048 0.000 1.110 46 D HN 0.295 nan 8.370 nan 0.000 0.477 47 I N 2.390 122.946 120.570 -0.024 0.000 2.556 47 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 47 I C -1.665 174.448 176.117 -0.007 0.000 1.114 47 I CA -1.907 59.385 61.300 -0.014 0.000 1.418 47 I CB 0.318 38.314 38.000 -0.006 0.000 1.394 47 I HN 0.061 nan 8.210 nan 0.000 0.552 48 P HA 0.087 nan 4.420 nan 0.000 0.264 48 P C 0.719 178.020 177.300 0.002 0.000 1.193 48 P CA 0.387 63.486 63.100 -0.002 0.000 0.763 48 P CB 0.813 32.511 31.700 -0.003 0.000 0.810 49 G N 1.723 110.526 108.800 0.005 0.000 2.176 49 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 49 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 49 G C 0.143 175.050 174.900 0.011 0.000 0.979 49 G CA 0.105 45.210 45.100 0.008 0.000 0.641 49 G HN 0.615 nan 8.290 nan 0.000 0.530 50 K N 0.916 121.322 120.400 0.011 0.000 2.213 50 K HA 0.674 4.994 4.320 -0.000 0.000 0.270 50 K C 0.106 176.717 176.600 0.019 0.000 1.002 50 K CA -0.424 55.873 56.287 0.016 0.000 0.868 50 K CB 1.071 33.579 32.500 0.013 0.000 1.093 50 K HN 0.559 nan 8.250 nan 0.000 0.454 51 K N 0.294 120.710 120.400 0.027 0.000 2.522 51 K HA 0.704 5.024 4.320 -0.000 0.000 0.275 51 K C -0.000 176.627 176.600 0.046 0.000 1.006 51 K CA -0.621 55.686 56.287 0.033 0.000 0.890 51 K CB 0.670 33.186 32.500 0.028 0.000 1.475 51 K HN 0.408 nan 8.250 nan 0.000 0.441 52 G N -0.374 108.460 108.800 0.056 0.000 2.246 52 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 52 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 52 G C 0.109 175.068 174.900 0.098 0.000 1.055 52 G CA 0.162 45.309 45.100 0.079 0.000 0.851 52 G HN 0.685 nan 8.290 nan 0.000 0.500 53 c N -0.012 118.638 118.600 0.083 0.000 2.480 53 c HA 0.833 5.402 4.570 -0.000 0.000 0.358 53 c C 0.730 174.869 174.090 0.080 0.000 1.309 53 c CA 0.173 56.549 56.329 0.079 0.000 2.465 53 c CB 1.228 43.765 42.510 0.044 0.000 2.379 53 c HN 0.865 nan 8.230 nan 0.000 0.642 54 K N 0.594 121.025 120.400 0.052 0.000 2.527 54 K HA 0.753 5.073 4.320 -0.000 0.000 0.260 54 K C -1.549 175.027 176.600 -0.041 0.000 0.937 54 K CA -0.412 55.852 56.287 -0.039 0.000 0.826 54 K CB 1.610 34.010 32.500 -0.168 0.000 1.359 54 K HN 0.658 nan 8.250 nan 0.000 0.434 55 A N 2.158 124.923 122.820 -0.093 0.000 2.304 55 A HA 0.672 4.992 4.320 -0.000 0.000 0.323 55 A C -0.898 176.657 177.584 -0.047 0.000 1.195 55 A CA -0.739 51.199 52.037 -0.166 0.000 0.826 55 A CB 1.237 20.109 19.000 -0.213 0.000 1.184 55 A HN 0.426 nan 8.150 nan 0.000 0.496 56 V N 3.227 123.133 119.914 -0.014 0.000 2.709 56 V HA 0.384 4.504 4.120 -0.000 0.000 0.308 56 V C -0.281 176.002 176.094 0.315 0.000 1.062 56 V CA -0.616 61.777 62.300 0.156 0.000 0.901 56 V CB 1.803 33.719 31.823 0.156 0.000 1.003 56 V HN 0.864 nan 8.190 nan 0.000 0.425 57 L N 4.208 125.639 121.223 0.346 0.000 2.281 57 L HA 0.485 4.824 4.340 -0.000 0.000 0.285 57 L C -0.014 176.964 176.870 0.181 0.000 1.074 57 L CA -0.045 54.978 54.840 0.305 0.000 0.817 57 L CB 1.304 43.460 42.059 0.162 0.000 1.168 57 L HN 0.793 nan 8.230 nan 0.000 0.434 58 Q N 1.884 121.767 119.800 0.138 0.000 2.204 58 Q HA 0.251 4.591 4.340 -0.000 0.000 0.254 58 Q C 0.973 177.042 176.000 0.114 0.000 0.981 58 Q CA -0.675 55.192 55.803 0.106 0.000 0.897 58 Q CB 1.977 30.766 28.738 0.085 0.000 1.273 58 Q HN 0.678 nan 8.270 nan 0.000 0.464 59 S N 1.103 116.877 115.700 0.124 0.000 2.400 59 S HA -0.161 4.308 4.470 -0.000 0.000 0.232 59 S C 0.907 175.649 174.600 0.237 0.000 1.025 59 S CA 1.772 60.078 58.200 0.176 0.000 0.993 59 S CB -0.230 63.036 63.200 0.109 0.000 0.808 59 S HN 0.712 nan 8.310 nan 0.000 0.478 60 D N -0.054 120.403 120.400 0.096 0.000 2.336 60 D HA 0.245 4.885 4.640 -0.000 0.000 0.229 60 D C 1.181 177.341 176.300 -0.234 0.000 1.061 60 D CA 0.682 54.702 54.000 0.034 0.000 0.875 60 D CB -0.662 40.143 40.800 0.009 0.000 0.904 60 D HN 0.365 nan 8.370 nan 0.000 0.525 61 G N -0.203 108.292 108.800 -0.509 0.000 2.157 61 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 61 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 61 G C -0.011 174.629 174.900 -0.433 0.000 0.979 61 G CA -0.103 44.364 45.100 -1.054 0.000 0.650 61 G HN 0.527 nan 8.290 nan 0.000 0.529 62 N N -0.151 118.423 118.700 -0.209 0.000 2.455 62 N HA 0.592 5.332 4.740 -0.000 0.000 0.280 62 N C -0.864 174.658 175.510 0.020 0.000 1.055 62 N CA -0.676 52.303 53.050 -0.117 0.000 0.961 62 N CB 0.414 38.832 38.487 -0.115 0.000 1.121 62 N HN 0.074 nan 8.380 nan 0.000 0.476 63 F N 4.579 124.427 119.950 -0.169 0.000 2.361 63 F HA 0.470 4.997 4.527 -0.000 0.000 0.364 63 F C -0.854 174.896 175.800 -0.083 0.000 1.120 63 F CA -0.882 57.084 58.000 -0.056 0.000 1.102 63 F CB 0.398 39.417 39.000 0.031 0.000 1.183 63 F HN 0.106 nan 8.300 nan 0.000 0.476 64 V N 6.475 126.201 119.914 -0.313 0.000 2.604 64 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 64 V C -0.629 175.201 176.094 -0.441 0.000 1.043 64 V CA -1.029 61.009 62.300 -0.438 0.000 0.888 64 V CB 1.821 33.300 31.823 -0.572 0.000 0.995 64 V HN 0.430 nan 8.190 nan 0.000 0.429 65 V N 4.909 124.643 119.914 -0.300 0.000 2.383 65 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 65 V C -0.823 175.101 176.094 -0.284 0.000 1.036 65 V CA -0.405 61.776 62.300 -0.199 0.000 0.889 65 V CB 0.883 32.675 31.823 -0.053 0.000 0.985 65 V HN 0.717 nan 8.190 nan 0.000 0.459 66 Y N 3.038 123.311 120.300 -0.044 0.000 2.457 66 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 66 Y C 0.445 176.342 175.900 -0.005 0.000 1.119 66 Y CA -1.164 56.923 58.100 -0.021 0.000 1.143 66 Y CB 1.322 39.768 38.460 -0.024 0.000 1.230 66 Y HN 0.758 nan 8.280 nan 0.000 0.469 67 D N 0.489 120.997 120.400 0.181 0.000 2.388 67 D HA 0.262 4.902 4.640 -0.000 0.000 0.254 67 D C 0.978 177.345 176.300 0.112 0.000 1.111 67 D CA -0.248 53.818 54.000 0.110 0.000 0.993 67 D CB 1.220 42.066 40.800 0.076 0.000 1.118 67 D HN 0.617 nan 8.370 nan 0.000 0.502 68 A N 0.527 123.396 122.820 0.082 0.000 2.054 68 A HA -0.250 4.070 4.320 -0.000 0.000 0.223 68 A C 1.342 178.961 177.584 0.058 0.000 1.169 68 A CA 1.667 53.747 52.037 0.071 0.000 0.655 68 A CB -0.719 18.314 19.000 0.055 0.000 0.812 68 A HN 0.651 nan 8.150 nan 0.000 0.462 69 E N -1.524 118.711 120.200 0.058 0.000 2.542 69 E HA 0.409 4.759 4.350 -0.000 0.000 0.224 69 E C 0.980 177.609 176.600 0.049 0.000 1.110 69 E CA 0.426 56.853 56.400 0.044 0.000 1.350 69 E CB -0.243 29.480 29.700 0.037 0.000 1.302 69 E HN 0.608 nan 8.360 nan 0.000 0.435 70 G N 1.189 110.018 108.800 0.048 0.000 2.205 70 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.269 70 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.269 70 G C 0.426 175.450 174.900 0.207 0.000 0.977 70 G CA 0.383 45.497 45.100 0.024 0.000 0.652 70 G HN 0.292 nan 8.290 nan 0.000 0.539 71 R N 0.913 121.540 120.500 0.211 0.000 2.357 71 R HA 0.518 4.858 4.340 -0.000 0.000 0.296 71 R C 0.812 177.227 176.300 0.191 0.000 1.052 71 R CA 0.367 56.584 56.100 0.195 0.000 0.988 71 R CB 0.977 31.334 30.300 0.096 0.000 1.025 71 R HN 0.390 nan 8.270 nan 0.000 0.469 72 S N 3.013 118.748 115.700 0.058 0.000 2.528 72 S HA 0.170 4.640 4.470 -0.000 0.000 0.277 72 S C 0.838 175.376 174.600 -0.104 0.000 1.297 72 S CA -0.678 57.389 58.200 -0.223 0.000 1.052 72 S CB 0.709 63.704 63.200 -0.342 0.000 0.917 72 S HN 0.587 nan 8.310 nan 0.000 0.492 73 L N 0.921 122.087 121.223 -0.094 0.000 2.537 73 L HA 0.486 4.826 4.340 -0.000 0.000 0.224 73 L C 0.156 177.071 176.870 0.075 0.000 1.065 73 L CA -0.113 54.726 54.840 -0.002 0.000 0.860 73 L CB 0.162 42.229 42.059 0.013 0.000 1.086 73 L HN 0.782 nan 8.230 nan 0.000 0.482 74 W N -0.042 121.125 121.300 -0.221 0.000 3.419 74 W HA 0.605 5.265 4.660 -0.000 0.000 0.298 74 W C -1.783 174.539 176.519 -0.327 0.000 1.260 74 W CA -0.629 56.584 57.345 -0.219 0.000 1.199 74 W CB 1.284 30.638 29.460 -0.178 0.000 1.349 74 W HN -0.207 nan 8.180 nan 0.000 0.557 75 A N 1.725 123.690 122.820 -1.425 0.000 2.556 75 A HA 0.563 4.883 4.320 -0.000 0.000 0.294 75 A C 0.233 176.516 177.584 -2.168 0.000 1.091 75 A CA -0.015 51.123 52.037 -1.500 0.000 0.704 75 A CB 1.377 19.758 19.000 -1.033 0.000 1.300 75 A HN 1.092 nan 8.150 nan 0.000 0.406 76 S N 0.019 114.926 115.700 -1.322 0.000 2.496 76 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 76 S C 0.492 174.839 174.600 -0.420 0.000 0.996 76 S CA 0.995 58.766 58.200 -0.715 0.000 0.927 76 S CB -0.399 62.713 63.200 -0.147 0.000 0.774 76 S HN 0.993 nan 8.310 nan 0.000 0.524 77 H N 1.379 120.249 119.070 -0.333 0.000 2.839 77 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 77 H C 0.219 175.454 175.328 -0.155 0.000 1.224 77 H CA 0.917 56.834 56.048 -0.220 0.000 1.144 77 H CB -2.386 27.257 29.762 -0.197 0.000 1.372 77 H HN 0.746 nan 8.280 nan 0.000 0.408 78 S N -1.607 114.037 115.700 -0.093 0.000 2.506 78 S HA 0.387 4.857 4.470 -0.000 0.000 0.245 78 S C 0.593 175.106 174.600 -0.145 0.000 1.088 78 S CA -0.460 57.679 58.200 -0.102 0.000 1.099 78 S CB 0.533 63.658 63.200 -0.124 0.000 0.805 78 S HN 0.149 nan 8.310 nan 0.000 0.461 79 V N 2.822 122.673 119.914 -0.104 0.000 2.485 79 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 79 V C 1.148 177.195 176.094 -0.079 0.000 1.022 79 V CA 0.050 62.287 62.300 -0.105 0.000 1.067 79 V CB 0.156 31.948 31.823 -0.052 0.000 0.967 79 V HN 0.537 nan 8.190 nan 0.000 0.479 80 R N 2.851 123.297 120.500 -0.091 0.000 2.509 80 R HA 0.366 4.706 4.340 -0.000 0.000 0.297 80 R C 0.842 177.199 176.300 0.094 0.000 0.951 80 R CA 0.598 56.709 56.100 0.019 0.000 1.103 80 R CB 0.839 31.189 30.300 0.083 0.000 1.283 80 R HN 1.044 nan 8.270 nan 0.000 0.534 81 G N 1.406 110.252 108.800 0.078 0.000 2.587 81 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 81 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 81 G C -0.613 174.391 174.900 0.172 0.000 1.327 81 G CA -0.736 44.423 45.100 0.099 0.000 0.898 81 G HN 0.247 nan 8.290 nan 0.000 0.551 82 N N 1.494 120.263 118.700 0.115 0.000 2.357 82 N HA 0.416 5.156 4.740 -0.000 0.000 0.257 82 N C 0.645 176.208 175.510 0.088 0.000 1.250 82 N CA 1.946 55.054 53.050 0.097 0.000 0.862 82 N CB 0.629 39.143 38.487 0.044 0.000 1.066 82 N HN 1.571 nan 8.380 nan 0.000 0.468 83 G N 1.701 110.521 108.800 0.033 0.000 2.327 83 G HA2 0.023 3.983 3.960 -0.000 0.000 0.291 83 G HA3 0.023 3.983 3.960 -0.000 0.000 0.291 83 G C -1.821 172.860 174.900 -0.365 0.000 1.290 83 G CA -0.751 44.224 45.100 -0.209 0.000 0.857 83 G HN 0.516 nan 8.290 nan 0.000 0.520 84 N N 0.143 118.466 118.700 -0.630 0.000 2.399 84 N HA 0.597 5.337 4.740 -0.000 0.000 0.280 84 N C -1.618 173.497 175.510 -0.659 0.000 1.008 84 N CA -0.176 52.605 53.050 -0.448 0.000 0.894 84 N CB 1.900 40.244 38.487 -0.239 0.000 1.273 84 N HN 0.427 nan 8.380 nan 0.000 0.486 85 Y N -0.236 120.074 120.300 0.017 0.000 2.598 85 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 85 Y C 0.057 175.972 175.900 0.025 0.000 1.038 85 Y CA -1.091 57.025 58.100 0.027 0.000 1.100 85 Y CB 1.855 40.323 38.460 0.014 0.000 1.281 85 Y HN 0.126 nan 8.280 nan 0.000 0.488 86 V N 3.505 123.540 119.914 0.203 0.000 2.686 86 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 86 V C -1.794 174.355 176.094 0.091 0.000 1.065 86 V CA -0.859 61.514 62.300 0.123 0.000 0.894 86 V CB 1.848 33.734 31.823 0.105 0.000 1.004 86 V HN 0.736 nan 8.190 nan 0.000 0.424 87 L N 7.193 128.410 121.223 -0.010 0.000 2.296 87 L HA 0.885 5.225 4.340 -0.000 0.000 0.286 87 L C -1.037 175.786 176.870 -0.078 0.000 1.023 87 L CA -0.388 54.374 54.840 -0.130 0.000 0.812 87 L CB 1.692 43.549 42.059 -0.338 0.000 1.223 87 L HN 0.670 nan 8.230 nan 0.000 0.421 88 V N 6.724 126.605 119.914 -0.056 0.000 2.709 88 V HA 0.437 4.557 4.120 -0.000 0.000 0.308 88 V C -1.155 174.900 176.094 -0.065 0.000 1.062 88 V CA -0.702 61.586 62.300 -0.020 0.000 0.901 88 V CB 2.119 33.982 31.823 0.068 0.000 1.003 88 V HN 0.742 nan 8.190 nan 0.000 0.425 89 L N 6.205 127.392 121.223 -0.059 0.000 2.261 89 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 89 L C 0.212 177.052 176.870 -0.051 0.000 1.059 89 L CA -0.172 54.622 54.840 -0.078 0.000 0.816 89 L CB 1.033 43.066 42.059 -0.044 0.000 1.191 89 L HN 0.821 nan 8.230 nan 0.000 0.431 90 Q N 2.615 122.367 119.800 -0.080 0.000 2.260 90 Q HA 0.113 4.453 4.340 -0.000 0.000 0.238 90 Q C 0.559 176.535 176.000 -0.039 0.000 0.948 90 Q CA -0.444 55.331 55.803 -0.047 0.000 0.895 90 Q CB 1.448 30.161 28.738 -0.042 0.000 1.218 90 Q HN 0.608 nan 8.270 nan 0.000 0.470 91 E N 0.805 121.015 120.200 0.016 0.000 2.268 91 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 91 E C 0.550 177.215 176.600 0.109 0.000 0.995 91 E CA 1.019 57.469 56.400 0.083 0.000 0.836 91 E CB 0.127 29.862 29.700 0.058 0.000 0.763 91 E HN 0.565 nan 8.360 nan 0.000 0.491 92 D N -0.642 119.754 120.400 -0.007 0.000 2.349 92 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 92 D C 1.306 177.454 176.300 -0.254 0.000 1.029 92 D CA 0.708 54.687 54.000 -0.035 0.000 0.879 92 D CB 0.185 40.963 40.800 -0.036 0.000 0.906 92 D HN 0.188 nan 8.370 nan 0.000 0.528 93 G N 0.047 108.470 108.800 -0.629 0.000 2.199 93 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 93 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 93 G C 0.177 174.685 174.900 -0.653 0.000 0.982 93 G CA 0.082 44.342 45.100 -1.400 0.000 0.632 93 G HN 0.595 nan 8.290 nan 0.000 0.529 94 N N 0.046 118.525 118.700 -0.369 0.000 2.518 94 N HA 0.523 5.263 4.740 -0.000 0.000 0.283 94 N C -0.138 175.223 175.510 -0.249 0.000 1.119 94 N CA -0.205 52.687 53.050 -0.263 0.000 0.983 94 N CB 1.527 39.909 38.487 -0.174 0.000 1.139 94 N HN 0.149 nan 8.380 nan 0.000 0.465 95 V N 3.470 123.212 119.914 -0.287 0.000 2.347 95 V HA 0.417 4.537 4.120 -0.000 0.000 0.280 95 V C -0.294 175.613 176.094 -0.310 0.000 1.021 95 V CA -0.597 61.522 62.300 -0.301 0.000 0.847 95 V CB 1.156 32.742 31.823 -0.395 0.000 0.990 95 V HN 0.393 nan 8.190 nan 0.000 0.444 96 V N 6.116 125.867 119.914 -0.273 0.000 2.823 96 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 96 V C -0.329 175.528 176.094 -0.395 0.000 1.072 96 V CA -0.716 61.358 62.300 -0.376 0.000 0.937 96 V CB 2.488 34.016 31.823 -0.492 0.000 1.013 96 V HN 0.631 nan 8.190 nan 0.000 0.430 97 I N 2.861 123.164 120.570 -0.444 0.000 2.362 97 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 97 I C -1.328 174.591 176.117 -0.331 0.000 0.994 97 I CA -0.527 60.603 61.300 -0.283 0.000 1.158 97 I CB 1.501 39.373 38.000 -0.213 0.000 1.315 97 I HN 0.536 nan 8.210 nan 0.000 0.451 98 Y N 3.565 123.888 120.300 0.038 0.000 2.341 98 Y HA 0.361 4.911 4.550 -0.000 0.000 0.340 98 Y C 1.139 177.132 175.900 0.155 0.000 0.997 98 Y CA -0.601 57.538 58.100 0.065 0.000 1.149 98 Y CB 1.632 40.108 38.460 0.026 0.000 1.171 98 Y HN 0.618 nan 8.280 nan 0.000 0.494 99 G N 3.067 112.033 108.800 0.277 0.000 2.563 99 G HA2 0.252 4.212 3.960 -0.000 0.000 0.295 99 G HA3 0.252 4.212 3.960 -0.000 0.000 0.295 99 G C 0.160 175.127 174.900 0.111 0.000 0.874 99 G CA 0.312 45.584 45.100 0.285 0.000 1.642 99 G HN 0.755 nan 8.290 nan 0.000 0.483 100 S N 0.964 116.574 115.700 -0.150 0.000 3.535 100 S HA -0.210 4.260 4.470 -0.000 0.000 0.851 100 S C 0.397 174.932 174.600 -0.108 0.000 1.248 100 S CA 0.656 58.681 58.200 -0.292 0.000 0.856 100 S CB -0.119 62.948 63.200 -0.221 0.000 0.517 100 S HN 1.083 nan 8.310 nan 0.000 0.312 101 D N 2.324 122.652 120.400 -0.120 0.000 2.390 101 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 101 D C 1.412 177.713 176.300 0.002 0.000 1.144 101 D CA 0.056 54.028 54.000 -0.046 0.000 0.880 101 D CB 0.321 41.079 40.800 -0.069 0.000 1.182 101 D HN 0.720 nan 8.370 nan 0.000 0.451 102 I N -1.954 118.652 120.570 0.061 0.000 4.139 102 I HA 0.469 4.639 4.170 -0.000 0.000 0.335 102 I C -0.550 175.699 176.117 0.220 0.000 1.327 102 I CA -0.568 60.794 61.300 0.104 0.000 1.112 102 I CB 0.197 38.253 38.000 0.094 0.000 1.058 102 I HN 0.403 nan 8.210 nan 0.000 0.396 103 W N 1.358 122.645 121.300 -0.022 0.000 3.338 103 W HA 0.540 5.199 4.660 -0.000 0.000 0.299 103 W C -1.803 174.710 176.519 -0.011 0.000 1.226 103 W CA -0.133 57.203 57.345 -0.014 0.000 1.183 103 W CB 0.888 30.339 29.460 -0.015 0.000 1.360 103 W HN 0.158 nan 8.180 nan 0.000 0.569 104 S N 0.787 115.804 115.700 -1.138 0.000 2.578 104 S HA 0.364 4.833 4.470 -0.000 0.000 0.272 104 S C 0.117 173.899 174.600 -1.364 0.000 1.145 104 S CA -0.103 57.464 58.200 -1.054 0.000 0.835 104 S CB 1.113 64.068 63.200 -0.408 0.000 1.104 104 S HN 1.050 nan 8.310 nan 0.000 0.458 105 T N -0.532 113.495 114.554 -0.878 0.000 3.035 105 T HA 0.123 4.473 4.350 -0.000 0.000 0.268 105 T C 0.619 175.131 174.700 -0.313 0.000 1.109 105 T CA 0.822 62.614 62.100 -0.515 0.000 1.119 105 T CB -0.923 67.804 68.868 -0.235 0.000 0.900 105 T HN 0.940 nan 8.240 nan 0.000 0.503 106 N N 1.413 119.964 118.700 -0.249 0.000 2.754 106 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 106 N C 0.298 175.672 175.510 -0.226 0.000 1.093 106 N CA 1.299 54.284 53.050 -0.108 0.000 0.699 106 N CB -1.949 36.469 38.487 -0.115 0.000 1.016 106 N HN 0.840 nan 8.380 nan 0.000 0.552 107 T N -2.903 111.543 114.554 -0.179 0.000 3.251 107 T HA 0.187 4.537 4.350 -0.000 0.000 0.259 107 T C 0.713 175.291 174.700 -0.203 0.000 0.998 107 T CA -0.681 61.286 62.100 -0.222 0.000 0.905 107 T CB -0.576 68.218 68.868 -0.124 0.000 1.067 107 T HN 0.323 nan 8.240 nan 0.000 0.569 108 Y N 0.469 120.730 120.300 -0.065 0.000 2.578 108 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 108 Y C 0.557 176.436 175.900 -0.035 0.000 1.231 108 Y CA -1.337 56.734 58.100 -0.048 0.000 1.461 108 Y CB 0.536 38.966 38.460 -0.049 0.000 1.323 108 Y HN -0.204 nan 8.280 nan 0.000 0.590 109 K N 0.000 120.478 120.400 0.131 0.000 2.780 109 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 109 K CA 0.000 56.329 56.287 0.071 0.000 0.838 109 K CB 0.000 32.523 32.500 0.039 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543