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 1pto_1_L DATA FIRST_RESID 2 DATA SEQUENCE LPTHLYKNFT VQELALKLKG KNQEFcLTAF MSGRSLVRAc LSDAGHEHDT DATA SEQUENCE WFDTMLGFAI SAYALKSRIA LTVEDSPYPG TPGDLLELQI cPLNGYcE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.818 176.870 -0.087 0.000 1.165 2 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 2 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 3 P HA 0.049 nan 4.420 nan 0.000 0.245 3 P C 0.160 177.177 177.300 -0.471 0.000 1.347 3 P CA 0.690 63.671 63.100 -0.199 0.000 1.314 3 P CB 0.112 31.780 31.700 -0.053 0.000 1.679 4 T N 3.800 118.114 114.554 -0.401 0.000 2.898 4 T HA 0.212 4.562 4.350 -0.000 0.000 0.301 4 T C 0.345 174.640 174.700 -0.674 0.000 1.049 4 T CA 0.023 61.904 62.100 -0.365 0.000 1.095 4 T CB 0.670 69.442 68.868 -0.159 0.000 0.976 4 T HN 0.441 nan 8.240 nan 0.000 0.539 5 H N -0.204 118.881 119.070 0.025 0.000 2.960 5 H HA 0.654 5.210 4.556 -0.000 0.000 0.338 5 H C -1.007 174.268 175.328 -0.087 0.000 1.261 5 H CA -0.858 55.145 56.048 -0.074 0.000 1.136 5 H CB 1.943 31.635 29.762 -0.116 0.000 1.875 5 H HN 0.392 nan 8.280 nan 0.000 0.550 6 L N 1.272 122.391 121.223 -0.174 0.000 2.464 6 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 6 L C -1.771 174.889 176.870 -0.349 0.000 0.965 6 L CA -0.684 54.092 54.840 -0.107 0.000 0.833 6 L CB 1.552 43.596 42.059 -0.026 0.000 1.296 6 L HN 0.456 nan 8.230 nan 0.000 0.405 7 Y N 3.798 124.086 120.300 -0.021 0.000 2.338 7 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 7 Y C -0.238 175.808 175.900 0.243 0.000 0.965 7 Y CA -0.772 57.314 58.100 -0.023 0.000 1.208 7 Y CB 1.483 39.441 38.460 -0.837 0.000 1.132 7 Y HN 0.323 nan 8.280 nan 0.000 0.469 8 K N 2.175 122.874 120.400 0.498 0.000 2.118 8 K HA 0.311 4.631 4.320 -0.000 0.000 0.254 8 K C 0.107 176.907 176.600 0.333 0.000 0.961 8 K CA -0.746 55.753 56.287 0.354 0.000 0.876 8 K CB 0.784 33.393 32.500 0.181 0.000 1.077 8 K HN 0.704 nan 8.250 nan 0.000 0.440 9 N N 0.750 119.576 118.700 0.210 0.000 2.714 9 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 9 N C -1.006 174.493 175.510 -0.019 0.000 1.117 9 N CA 0.983 54.090 53.050 0.094 0.000 0.719 9 N CB -1.098 37.469 38.487 0.134 0.000 1.081 9 N HN 0.334 nan 8.380 nan 0.000 0.557 10 F N 1.021 120.974 119.950 0.005 0.000 2.385 10 F HA 0.289 4.816 4.527 -0.000 0.000 0.336 10 F C 1.388 177.181 175.800 -0.013 0.000 1.100 10 F CA -0.155 57.834 58.000 -0.018 0.000 1.116 10 F CB 1.071 40.084 39.000 0.021 0.000 1.166 10 F HN -0.164 nan 8.300 nan 0.000 0.511 11 T N 0.549 115.215 114.554 0.188 0.000 2.902 11 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 11 T C -0.551 174.257 174.700 0.180 0.000 1.009 11 T CA -1.013 61.171 62.100 0.139 0.000 1.051 11 T CB 1.316 70.261 68.868 0.128 0.000 0.999 11 T HN 0.338 nan 8.240 nan 0.000 0.474 12 V N 2.079 122.037 119.914 0.074 0.000 2.455 12 V HA 0.277 4.397 4.120 -0.000 0.000 0.273 12 V C 1.076 177.202 176.094 0.053 0.000 1.045 12 V CA -0.405 61.947 62.300 0.086 0.000 0.976 12 V CB 0.631 32.511 31.823 0.094 0.000 0.993 12 V HN 1.037 nan 8.190 nan 0.000 0.475 13 Q N 2.403 122.261 119.800 0.097 0.000 2.394 13 Q HA 0.227 4.567 4.340 -0.000 0.000 0.218 13 Q C 0.172 176.237 176.000 0.108 0.000 0.907 13 Q CA 0.513 56.337 55.803 0.036 0.000 0.919 13 Q CB 0.715 29.417 28.738 -0.061 0.000 1.051 13 Q HN 0.886 nan 8.270 nan 0.000 0.538 14 E N 0.588 120.867 120.200 0.132 0.000 2.256 14 E HA 0.387 4.736 4.350 -0.000 0.000 0.268 14 E C -1.849 174.833 176.600 0.136 0.000 0.877 14 E CA -0.569 55.907 56.400 0.125 0.000 0.757 14 E CB 2.302 32.036 29.700 0.057 0.000 1.183 14 E HN -0.057 nan 8.360 nan 0.000 0.418 15 L N 2.085 123.362 121.223 0.090 0.000 2.408 15 L HA 0.850 5.189 4.340 -0.000 0.000 0.268 15 L C -1.789 175.078 176.870 -0.005 0.000 0.986 15 L CA -0.508 54.359 54.840 0.045 0.000 0.820 15 L CB 1.801 43.834 42.059 -0.043 0.000 1.303 15 L HN 0.681 nan 8.230 nan 0.000 0.411 16 A N 4.202 127.052 122.820 0.049 0.000 2.577 16 A HA 0.712 5.032 4.320 -0.000 0.000 0.297 16 A C -2.421 175.226 177.584 0.105 0.000 1.060 16 A CA -0.441 51.620 52.037 0.040 0.000 0.697 16 A CB 1.449 20.468 19.000 0.031 0.000 1.281 16 A HN 0.883 nan 8.150 nan 0.000 0.402 17 L N 1.390 122.662 121.223 0.082 0.000 2.356 17 L HA 0.896 5.236 4.340 -0.000 0.000 0.277 17 L C -0.432 176.486 176.870 0.079 0.000 0.996 17 L CA -0.051 54.868 54.840 0.132 0.000 0.822 17 L CB 1.270 43.385 42.059 0.093 0.000 1.256 17 L HN 0.824 nan 8.230 nan 0.000 0.413 18 K N 3.377 123.833 120.400 0.092 0.000 2.250 18 K HA 0.635 4.955 4.320 -0.000 0.000 0.261 18 K C -1.757 174.867 176.600 0.040 0.000 1.047 18 K CA -0.930 55.386 56.287 0.048 0.000 0.884 18 K CB 1.180 33.704 32.500 0.040 0.000 1.476 18 K HN 0.328 nan 8.250 nan 0.000 0.445 19 L N 1.579 122.814 121.223 0.020 0.000 2.344 19 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 19 L C -0.719 176.163 176.870 0.020 0.000 1.035 19 L CA -0.040 54.806 54.840 0.010 0.000 0.807 19 L CB 1.295 43.352 42.059 -0.003 0.000 1.237 19 L HN 0.577 nan 8.230 nan 0.000 0.442 20 K N 1.666 122.077 120.400 0.019 0.000 2.756 20 K HA 0.461 4.781 4.320 -0.000 0.000 0.218 20 K C 0.247 176.856 176.600 0.015 0.000 1.057 20 K CA 0.330 56.632 56.287 0.024 0.000 1.056 20 K CB 0.412 32.938 32.500 0.043 0.000 1.235 20 K HN 0.835 nan 8.250 nan 0.000 0.547 21 G N 3.246 112.050 108.800 0.007 0.000 2.556 21 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.283 21 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.283 21 G C 0.528 175.426 174.900 -0.003 0.000 1.177 21 G CA 0.637 45.738 45.100 0.002 0.000 0.978 21 G HN 0.585 nan 8.290 nan 0.000 0.554 22 K N 1.684 122.081 120.400 -0.004 0.000 2.062 22 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 22 K C 1.179 177.767 176.600 -0.020 0.000 1.051 22 K CA 1.657 57.936 56.287 -0.012 0.000 0.941 22 K CB -0.782 31.711 32.500 -0.011 0.000 0.719 22 K HN 0.705 nan 8.250 nan 0.000 0.440 23 N N 1.771 120.465 118.700 -0.010 0.000 2.482 23 N HA 0.046 4.786 4.740 -0.000 0.000 0.260 23 N C -0.557 174.942 175.510 -0.018 0.000 1.236 23 N CA -0.313 52.729 53.050 -0.014 0.000 0.938 23 N CB 0.515 39.017 38.487 0.025 0.000 1.128 23 N HN 0.328 nan 8.380 nan 0.000 0.448 24 Q N -0.135 119.624 119.800 -0.068 0.000 2.359 24 Q HA 0.539 4.879 4.340 -0.000 0.000 0.275 24 Q C -0.960 175.078 176.000 0.063 0.000 1.082 24 Q CA -0.867 54.904 55.803 -0.053 0.000 0.849 24 Q CB 2.170 30.816 28.738 -0.154 0.000 1.377 24 Q HN 0.821 nan 8.270 nan 0.000 0.452 25 E N 0.205 120.560 120.200 0.257 0.000 2.454 25 E HA 0.697 5.047 4.350 -0.000 0.000 0.279 25 E C -1.380 175.583 176.600 0.605 0.000 1.029 25 E CA -0.966 55.779 56.400 0.575 0.000 0.831 25 E CB 1.436 31.278 29.700 0.236 0.000 1.405 25 E HN 0.540 nan 8.360 nan 0.000 0.463 26 F N -0.948 119.131 119.950 0.214 0.000 2.613 26 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 26 F C -1.267 174.510 175.800 -0.039 0.000 1.075 26 F CA -1.095 56.940 58.000 0.058 0.000 0.945 26 F CB 1.445 40.457 39.000 0.019 0.000 1.310 26 F HN 0.697 nan 8.300 nan 0.000 0.467 27 c N 1.624 120.240 118.600 0.026 0.000 3.173 27 c HA 0.881 5.451 4.570 -0.000 0.000 0.310 27 c C -0.828 173.270 174.090 0.014 0.000 1.306 27 c CA -0.994 55.273 56.329 -0.104 0.000 1.426 27 c CB 1.383 43.853 42.510 -0.068 0.000 1.800 27 c HN 1.065 nan 8.230 nan 0.000 0.470 28 L N -1.037 120.167 121.223 -0.032 0.000 2.393 28 L HA 0.915 5.255 4.340 -0.000 0.000 0.260 28 L C -0.509 176.356 176.870 -0.008 0.000 1.002 28 L CA -0.213 54.641 54.840 0.024 0.000 0.818 28 L CB 1.769 43.857 42.059 0.048 0.000 1.369 28 L HN 0.533 nan 8.230 nan 0.000 0.412 29 T N 1.914 116.487 114.554 0.033 0.000 2.788 29 T HA 0.790 5.140 4.350 -0.000 0.000 0.296 29 T C -0.236 174.514 174.700 0.082 0.000 1.009 29 T CA -0.191 61.929 62.100 0.033 0.000 0.949 29 T CB 0.968 69.863 68.868 0.045 0.000 0.946 29 T HN 0.938 nan 8.240 nan 0.000 0.453 30 A N 3.972 126.824 122.820 0.053 0.000 2.301 30 A HA 0.841 5.161 4.320 -0.000 0.000 0.312 30 A C -0.820 176.988 177.584 0.374 0.000 1.182 30 A CA -0.604 51.520 52.037 0.145 0.000 0.826 30 A CB 0.335 19.297 19.000 -0.062 0.000 1.134 30 A HN 0.801 nan 8.150 nan 0.000 0.501 31 F N 2.307 122.448 119.950 0.319 0.000 2.578 31 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 31 F C -1.121 174.762 175.800 0.139 0.000 1.094 31 F CA -1.200 56.985 58.000 0.308 0.000 0.923 31 F CB 1.608 40.679 39.000 0.120 0.000 1.230 31 F HN 0.484 nan 8.300 nan 0.000 0.450 32 M N 4.582 123.567 119.600 -1.024 0.000 2.393 32 M HA 0.225 4.705 4.480 -0.000 0.000 0.316 32 M C 0.935 176.490 176.300 -1.241 0.000 1.087 32 M CA -0.641 53.890 55.300 -1.281 0.000 0.937 32 M CB 2.311 34.115 32.600 -1.328 0.000 1.668 32 M HN 1.030 nan 8.290 nan 0.000 0.438 33 S N 3.261 118.390 115.700 -0.952 0.000 2.490 33 S HA -0.198 4.272 4.470 -0.000 0.000 0.243 33 S C 1.544 176.053 174.600 -0.152 0.000 1.052 33 S CA 2.774 60.745 58.200 -0.382 0.000 1.254 33 S CB -0.593 62.512 63.200 -0.159 0.000 1.191 33 S HN 0.987 nan 8.310 nan 0.000 0.422 34 G N 3.319 112.039 108.800 -0.132 0.000 2.446 34 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 34 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 34 G C 0.893 175.773 174.900 -0.034 0.000 1.168 34 G CA 0.581 45.647 45.100 -0.057 0.000 0.771 34 G HN 0.572 nan 8.290 nan 0.000 0.551 35 R N 0.789 121.240 120.500 -0.081 0.000 2.896 35 R HA 0.290 4.630 4.340 -0.000 0.000 0.283 35 R C 1.192 177.538 176.300 0.077 0.000 1.201 35 R CA 0.464 56.566 56.100 0.004 0.000 1.178 35 R CB -0.462 29.849 30.300 0.018 0.000 1.152 35 R HN 0.384 nan 8.270 nan 0.000 0.590 36 S N -0.253 115.537 115.700 0.150 0.000 2.481 36 S HA 0.426 4.896 4.470 -0.000 0.000 0.267 36 S C 0.531 175.278 174.600 0.247 0.000 1.174 36 S CA -0.834 57.470 58.200 0.172 0.000 1.027 36 S CB 0.288 63.560 63.200 0.119 0.000 1.117 36 S HN 0.379 nan 8.310 nan 0.000 0.495 37 L N 0.814 122.142 121.223 0.175 0.000 2.334 37 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 37 L C -1.167 175.694 176.870 -0.016 0.000 1.036 37 L CA -1.029 53.902 54.840 0.152 0.000 0.807 37 L CB 1.785 43.908 42.059 0.108 0.000 1.231 37 L HN 0.433 nan 8.230 nan 0.000 0.438 38 V N 3.027 122.861 119.914 -0.133 0.000 2.378 38 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 38 V C -0.117 175.825 176.094 -0.253 0.000 1.016 38 V CA -0.690 61.372 62.300 -0.398 0.000 0.840 38 V CB 1.473 32.758 31.823 -0.897 0.000 0.994 38 V HN 0.697 nan 8.190 nan 0.000 0.431 39 R N 3.291 123.672 120.500 -0.198 0.000 2.295 39 R HA 0.836 5.176 4.340 -0.000 0.000 0.324 39 R C -0.442 175.767 176.300 -0.151 0.000 0.968 39 R CA -0.326 55.696 56.100 -0.132 0.000 0.837 39 R CB 2.048 32.304 30.300 -0.074 0.000 1.133 39 R HN 0.815 nan 8.270 nan 0.000 0.450 40 A N 2.442 125.168 122.820 -0.157 0.000 2.449 40 A HA 0.680 5.000 4.320 -0.000 0.000 0.302 40 A C -0.974 176.472 177.584 -0.231 0.000 1.048 40 A CA -0.614 51.318 52.037 -0.175 0.000 0.708 40 A CB 1.355 20.244 19.000 -0.185 0.000 1.274 40 A HN 0.782 nan 8.150 nan 0.000 0.410 41 c N 0.761 119.206 118.600 -0.258 0.000 2.848 41 c HA 0.872 5.442 4.570 -0.000 0.000 0.317 41 c C -0.588 173.208 174.090 -0.490 0.000 1.260 41 c CA -0.637 55.466 56.329 -0.377 0.000 1.656 41 c CB 1.524 43.916 42.510 -0.197 0.000 2.174 41 c HN 0.923 nan 8.230 nan 0.000 0.479 42 L N 1.488 122.263 121.223 -0.746 0.000 2.464 42 L HA 0.648 4.988 4.340 -0.000 0.000 0.266 42 L C -0.569 176.127 176.870 -0.290 0.000 0.965 42 L CA 0.373 54.794 54.840 -0.697 0.000 0.833 42 L CB 1.978 43.251 42.059 -1.311 0.000 1.296 42 L HN 0.869 nan 8.230 nan 0.000 0.405 43 S N 1.128 116.873 115.700 0.076 0.000 2.715 43 S HA 0.457 4.927 4.470 -0.000 0.000 0.307 43 S C -1.519 173.415 174.600 0.557 0.000 1.119 43 S CA -0.824 57.633 58.200 0.428 0.000 0.937 43 S CB 1.646 64.974 63.200 0.213 0.000 1.150 43 S HN 0.580 nan 8.310 nan 0.000 0.521 44 D N 1.859 122.476 120.400 0.362 0.000 2.434 44 D HA 0.256 4.896 4.640 -0.000 0.000 0.252 44 D C 0.667 177.109 176.300 0.236 0.000 1.185 44 D CA 0.089 54.226 54.000 0.228 0.000 0.886 44 D CB 0.711 41.527 40.800 0.026 0.000 1.148 44 D HN 0.600 nan 8.370 nan 0.000 0.483 45 A N 2.578 125.575 122.820 0.294 0.000 2.248 45 A HA 0.245 4.565 4.320 -0.000 0.000 0.210 45 A C 1.901 179.596 177.584 0.184 0.000 1.174 45 A CA 1.029 53.242 52.037 0.294 0.000 0.750 45 A CB -0.528 18.689 19.000 0.362 0.000 0.780 45 A HN 0.791 nan 8.150 nan 0.000 0.478 46 G N -0.635 108.212 108.800 0.078 0.000 3.548 46 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.224 46 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.224 46 G C 0.277 175.148 174.900 -0.049 0.000 1.351 46 G CA 0.649 45.723 45.100 -0.043 0.000 0.905 46 G HN 0.811 nan 8.290 nan 0.000 0.561 47 H N 2.731 121.825 119.070 0.040 0.000 3.145 47 H HA 0.447 5.003 4.556 -0.000 0.000 0.288 47 H C 0.015 175.338 175.328 -0.009 0.000 0.969 47 H CA 0.436 56.510 56.048 0.043 0.000 1.444 47 H CB 0.556 30.345 29.762 0.046 0.000 1.500 47 H HN 0.223 nan 8.280 nan 0.000 0.552 48 E N 4.212 124.503 120.200 0.151 0.000 2.115 48 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 48 E C 0.806 177.524 176.600 0.197 0.000 0.987 48 E CA -0.134 56.326 56.400 0.101 0.000 0.797 48 E CB 0.504 30.247 29.700 0.071 0.000 1.086 48 E HN 1.046 nan 8.360 nan 0.000 0.397 49 H N 0.858 119.984 119.070 0.094 0.000 1.796 49 H HA -0.105 4.451 4.556 -0.000 0.000 0.115 49 H C -0.409 174.979 175.328 0.098 0.000 0.892 49 H CA -0.192 55.902 56.048 0.076 0.000 0.412 49 H CB -0.809 28.989 29.762 0.061 0.000 0.313 49 H HN 0.389 nan 8.280 nan 0.000 0.207 50 D N 3.738 123.755 120.400 -0.639 0.000 2.668 50 D HA 0.002 4.642 4.640 -0.000 0.000 0.285 50 D C 0.926 177.253 176.300 0.045 0.000 1.492 50 D CA 1.250 55.058 54.000 -0.321 0.000 1.237 50 D CB 0.418 41.127 40.800 -0.152 0.000 1.153 50 D HN 0.415 nan 8.370 nan 0.000 0.571 51 T N 1.625 116.242 114.554 0.104 0.000 2.897 51 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 51 T C 1.566 176.393 174.700 0.212 0.000 1.084 51 T CA 0.397 62.581 62.100 0.141 0.000 1.123 51 T CB -0.245 68.698 68.868 0.125 0.000 0.865 51 T HN 0.550 nan 8.240 nan 0.000 0.496 52 W N 1.569 122.895 121.300 0.044 0.000 2.280 52 W HA -0.297 4.363 4.660 -0.000 0.000 0.332 52 W C 1.787 178.381 176.519 0.126 0.000 1.300 52 W CA 0.945 58.327 57.345 0.062 0.000 1.274 52 W CB -1.172 28.316 29.460 0.047 0.000 1.141 52 W HN 0.256 nan 8.180 nan 0.000 0.474 53 F N 1.481 121.450 119.950 0.031 0.000 2.065 53 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 53 F C 2.441 178.155 175.800 -0.145 0.000 1.112 53 F CA 2.633 60.581 58.000 -0.086 0.000 1.212 53 F CB -1.012 38.004 39.000 0.027 0.000 0.975 53 F HN -0.146 nan 8.300 nan 0.000 0.476 54 D N -0.544 120.007 120.400 0.251 0.000 2.103 54 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 54 D C 2.146 178.440 176.300 -0.011 0.000 0.997 54 D CA 2.500 56.561 54.000 0.102 0.000 0.833 54 D CB -0.578 40.265 40.800 0.071 0.000 0.961 54 D HN 0.295 nan 8.370 nan 0.000 0.447 55 T N 1.565 116.121 114.554 0.004 0.000 2.607 55 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 55 T C 2.012 176.668 174.700 -0.074 0.000 1.049 55 T CA 1.240 63.325 62.100 -0.025 0.000 1.162 55 T CB -0.188 68.694 68.868 0.023 0.000 0.863 55 T HN 0.067 nan 8.240 nan 0.000 0.424 56 M N 0.799 120.300 119.600 -0.165 0.000 2.080 56 M HA 0.002 4.482 4.480 -0.000 0.000 0.260 56 M C 2.347 178.546 176.300 -0.168 0.000 1.068 56 M CA 1.185 56.392 55.300 -0.154 0.000 1.109 56 M CB -1.414 30.905 32.600 -0.468 0.000 1.342 56 M HN 0.223 nan 8.290 nan 0.000 0.405 57 L N -0.145 120.766 121.223 -0.519 0.000 1.971 57 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 57 L C 2.209 178.859 176.870 -0.366 0.000 1.072 57 L CA 2.391 56.675 54.840 -0.927 0.000 0.758 57 L CB -1.464 40.113 42.059 -0.803 0.000 0.889 57 L HN 0.363 nan 8.230 nan 0.000 0.433 58 G N -0.431 108.269 108.800 -0.166 0.000 2.529 58 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.219 58 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.219 58 G C 1.464 176.405 174.900 0.069 0.000 1.177 58 G CA 0.942 46.020 45.100 -0.037 0.000 0.773 58 G HN 0.388 nan 8.290 nan 0.000 0.573 59 F N 2.508 122.410 119.950 -0.081 0.000 2.063 59 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 59 F C 2.931 178.726 175.800 -0.007 0.000 1.109 59 F CA 1.168 59.151 58.000 -0.029 0.000 1.212 59 F CB -0.842 38.149 39.000 -0.015 0.000 0.973 59 F HN 0.258 nan 8.300 nan 0.000 0.480 60 A N 0.291 123.143 122.820 0.054 0.000 1.902 60 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 60 A C 2.369 179.971 177.584 0.029 0.000 1.181 60 A CA 1.946 53.992 52.037 0.015 0.000 0.623 60 A CB -1.163 17.906 19.000 0.114 0.000 0.818 60 A HN 0.474 nan 8.150 nan 0.000 0.443 61 I N 0.105 120.676 120.570 0.002 0.000 2.286 61 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 61 I C 2.465 178.635 176.117 0.088 0.000 1.115 61 I CA 1.531 62.852 61.300 0.034 0.000 1.392 61 I CB -0.504 37.473 38.000 -0.038 0.000 1.065 61 I HN 0.240 nan 8.210 nan 0.000 0.418 62 S N 1.173 116.901 115.700 0.046 0.000 2.402 62 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 62 S C 2.289 176.890 174.600 0.001 0.000 1.021 62 S CA 1.043 59.265 58.200 0.037 0.000 0.974 62 S CB -0.304 62.923 63.200 0.045 0.000 0.800 62 S HN 0.526 nan 8.310 nan 0.000 0.484 63 A N 1.133 123.924 122.820 -0.048 0.000 1.873 63 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 63 A C 1.972 179.535 177.584 -0.035 0.000 1.186 63 A CA 1.515 53.499 52.037 -0.089 0.000 0.616 63 A CB -1.074 17.840 19.000 -0.143 0.000 0.823 63 A HN 0.531 nan 8.150 nan 0.000 0.442 64 Y N 0.805 121.075 120.300 -0.049 0.000 2.128 64 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 64 Y C 2.626 178.513 175.900 -0.023 0.000 1.154 64 Y CA 1.361 59.446 58.100 -0.024 0.000 1.149 64 Y CB -0.604 37.846 38.460 -0.016 0.000 0.976 64 Y HN 0.318 nan 8.280 nan 0.000 0.505 65 A N 0.368 123.307 122.820 0.198 0.000 1.845 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 65 A C 2.282 179.867 177.584 0.003 0.000 1.195 65 A CA 1.947 54.068 52.037 0.141 0.000 0.616 65 A CB -1.280 17.790 19.000 0.117 0.000 0.832 65 A HN 0.527 nan 8.150 nan 0.000 0.443 66 L N -1.348 119.864 121.223 -0.019 0.000 2.265 66 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 66 L C 0.521 177.345 176.870 -0.078 0.000 1.117 66 L CA 1.196 56.011 54.840 -0.041 0.000 0.782 66 L CB -0.346 41.689 42.059 -0.039 0.000 0.914 66 L HN 0.416 nan 8.230 nan 0.000 0.441 67 K N 0.337 120.661 120.400 -0.127 0.000 3.117 67 K HA -0.143 4.177 4.320 -0.000 0.000 0.269 67 K C 0.101 176.629 176.600 -0.120 0.000 1.098 67 K CA 0.551 56.743 56.287 -0.158 0.000 0.785 67 K CB -1.940 30.476 32.500 -0.140 0.000 1.242 67 K HN 0.531 nan 8.250 nan 0.000 0.491 68 S N -0.323 115.312 115.700 -0.109 0.000 2.638 68 S HA 0.572 5.042 4.470 -0.000 0.000 0.298 68 S C 0.268 174.812 174.600 -0.094 0.000 1.111 68 S CA -1.158 56.980 58.200 -0.103 0.000 1.027 68 S CB 2.078 65.225 63.200 -0.088 0.000 1.064 68 S HN 0.252 nan 8.310 nan 0.000 0.525 69 R N 0.500 120.936 120.500 -0.107 0.000 2.738 69 R HA 0.517 4.857 4.340 -0.000 0.000 0.268 69 R C 0.128 176.415 176.300 -0.022 0.000 1.062 69 R CA -0.052 56.007 56.100 -0.068 0.000 1.158 69 R CB 0.065 30.293 30.300 -0.119 0.000 1.046 69 R HN 0.806 nan 8.270 nan 0.000 0.493 70 I N -2.712 117.883 120.570 0.042 0.000 3.264 70 I HA 0.763 4.933 4.170 -0.000 0.000 0.315 70 I C -1.243 174.946 176.117 0.121 0.000 1.154 70 I CA -1.300 60.027 61.300 0.044 0.000 0.962 70 I CB 2.537 40.538 38.000 0.001 0.000 1.265 70 I HN 0.531 nan 8.210 nan 0.000 0.463 71 A N 3.752 126.628 122.820 0.094 0.000 2.335 71 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 71 A C -0.838 176.807 177.584 0.102 0.000 1.118 71 A CA -0.605 51.510 52.037 0.129 0.000 0.757 71 A CB 0.960 20.027 19.000 0.113 0.000 1.188 71 A HN 0.795 nan 8.150 nan 0.000 0.460 72 L N 0.185 121.474 121.223 0.110 0.000 2.362 72 L HA 0.820 5.160 4.340 -0.000 0.000 0.275 72 L C -0.489 176.473 176.870 0.153 0.000 0.998 72 L CA -0.655 54.236 54.840 0.085 0.000 0.820 72 L CB 2.079 44.132 42.059 -0.010 0.000 1.270 72 L HN 0.350 nan 8.230 nan 0.000 0.415 73 T N 2.765 117.394 114.554 0.125 0.000 3.145 73 T HA 0.374 4.723 4.350 -0.000 0.000 0.362 73 T C 0.098 174.869 174.700 0.119 0.000 1.340 73 T CA -0.465 61.712 62.100 0.129 0.000 1.069 73 T CB 0.675 69.598 68.868 0.091 0.000 1.129 73 T HN 0.592 nan 8.240 nan 0.000 0.585 74 V N 1.338 121.355 119.914 0.170 0.000 2.465 74 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 74 V C 0.625 176.793 176.094 0.123 0.000 1.045 74 V CA -0.744 61.622 62.300 0.111 0.000 0.938 74 V CB 1.431 33.283 31.823 0.049 0.000 0.986 74 V HN 0.728 nan 8.190 nan 0.000 0.467 75 E N 2.800 123.035 120.200 0.059 0.000 3.570 75 E HA 0.155 4.505 4.350 -0.000 0.000 0.298 75 E C -0.826 175.806 176.600 0.053 0.000 1.489 75 E CA -0.376 56.038 56.400 0.023 0.000 1.457 75 E CB 0.757 30.463 29.700 0.010 0.000 1.247 75 E HN 0.932 nan 8.360 nan 0.000 0.778 76 D N -0.416 119.994 120.400 0.017 0.000 2.342 76 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 76 D C -1.261 175.024 176.300 -0.025 0.000 1.019 76 D CA -0.351 53.672 54.000 0.039 0.000 0.864 76 D CB 1.662 42.506 40.800 0.073 0.000 1.315 76 D HN 0.287 nan 8.370 nan 0.000 0.468 77 S N 2.182 117.868 115.700 -0.023 0.000 2.443 77 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 77 S C -1.784 172.700 174.600 -0.194 0.000 1.206 77 S CA -0.869 57.283 58.200 -0.081 0.000 1.074 77 S CB 1.054 64.241 63.200 -0.022 0.000 0.963 77 S HN 0.288 nan 8.310 nan 0.000 0.501 78 P HA 0.021 nan 4.420 nan 0.000 0.222 78 P C -0.769 176.079 177.300 -0.753 0.000 1.147 78 P CA 0.995 63.644 63.100 -0.752 0.000 0.790 78 P CB -0.125 30.832 31.700 -1.238 0.000 0.780 79 Y N -3.762 116.548 120.300 0.016 0.000 2.401 79 Y HA 0.468 5.017 4.550 -0.000 0.000 0.330 79 Y C -2.723 173.184 175.900 0.011 0.000 1.071 79 Y CA -3.779 54.329 58.100 0.013 0.000 1.049 79 Y CB -0.126 38.340 38.460 0.010 0.000 1.239 79 Y HN -0.305 nan 8.280 nan 0.000 0.437 80 P HA 0.107 nan 4.420 nan 0.000 0.267 80 P C 1.028 178.380 177.300 0.087 0.000 1.195 80 P CA 2.400 65.550 63.100 0.084 0.000 0.773 80 P CB 0.650 32.389 31.700 0.064 0.000 0.837 81 G N 1.065 109.898 108.800 0.055 0.000 2.579 81 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.222 81 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.222 81 G C 0.414 175.342 174.900 0.048 0.000 1.201 81 G CA 0.282 45.409 45.100 0.044 0.000 0.710 81 G HN 0.668 nan 8.290 nan 0.000 0.516 82 T N 4.946 119.552 114.554 0.087 0.000 2.853 82 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 82 T C -1.859 172.869 174.700 0.046 0.000 0.978 82 T CA 0.029 62.187 62.100 0.097 0.000 1.152 82 T CB 1.364 70.372 68.868 0.233 0.000 0.914 82 T HN 0.239 nan 8.240 nan 0.000 0.539 83 P HA 0.268 nan 4.420 nan 0.000 0.272 83 P C 0.218 177.500 177.300 -0.031 0.000 1.230 83 P CA -0.325 62.759 63.100 -0.027 0.000 0.788 83 P CB 0.490 32.163 31.700 -0.046 0.000 0.949 84 G N 0.397 109.165 108.800 -0.054 0.000 2.476 84 G HA2 0.237 4.197 3.960 -0.000 0.000 0.269 84 G HA3 0.237 4.197 3.960 -0.000 0.000 0.269 84 G C -0.687 174.179 174.900 -0.056 0.000 1.195 84 G CA -0.175 44.902 45.100 -0.038 0.000 0.843 84 G HN 0.425 nan 8.290 nan 0.000 0.545 85 D N 0.690 121.071 120.400 -0.032 0.000 2.358 85 D HA 0.117 4.757 4.640 -0.000 0.000 0.258 85 D C 0.454 176.740 176.300 -0.023 0.000 1.223 85 D CA -0.293 53.687 54.000 -0.033 0.000 0.886 85 D CB 0.654 41.459 40.800 0.009 0.000 1.120 85 D HN 0.289 nan 8.370 nan 0.000 0.482 86 L N 3.829 125.005 121.223 -0.078 0.000 2.349 86 L HA 0.235 4.575 4.340 -0.000 0.000 0.275 86 L C -0.244 176.669 176.870 0.073 0.000 1.115 86 L CA -0.455 54.357 54.840 -0.047 0.000 0.820 86 L CB 0.543 42.511 42.059 -0.152 0.000 1.135 86 L HN 0.580 nan 8.230 nan 0.000 0.445 87 L N 2.774 124.084 121.223 0.143 0.000 2.993 87 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 87 L C 0.138 177.173 176.870 0.275 0.000 1.154 87 L CA 0.037 55.043 54.840 0.277 0.000 0.972 87 L CB -0.031 42.128 42.059 0.168 0.000 1.373 87 L HN 0.636 nan 8.230 nan 0.000 0.564 88 E N 0.709 121.023 120.200 0.191 0.000 2.343 88 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 88 E C -2.008 174.700 176.600 0.180 0.000 0.910 88 E CA -0.571 55.945 56.400 0.194 0.000 0.757 88 E CB 2.420 32.206 29.700 0.143 0.000 1.218 88 E HN -0.111 nan 8.360 nan 0.000 0.435 89 L N 3.201 124.572 121.223 0.247 0.000 2.409 89 L HA 0.536 4.876 4.340 -0.000 0.000 0.262 89 L C -1.555 175.466 176.870 0.253 0.000 0.992 89 L CA -0.383 54.587 54.840 0.215 0.000 0.817 89 L CB 1.905 44.117 42.059 0.255 0.000 1.350 89 L HN 0.866 nan 8.230 nan 0.000 0.411 90 Q N 3.086 122.930 119.800 0.074 0.000 2.313 90 Q HA 0.425 4.765 4.340 -0.000 0.000 0.260 90 Q C -1.857 174.113 176.000 -0.050 0.000 0.972 90 Q CA -0.624 55.220 55.803 0.069 0.000 0.886 90 Q CB 2.186 30.991 28.738 0.112 0.000 1.373 90 Q HN 0.516 nan 8.270 nan 0.000 0.416 91 I N 3.487 124.000 120.570 -0.095 0.000 2.308 91 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 91 I C -0.043 176.060 176.117 -0.023 0.000 1.078 91 I CA -0.044 61.191 61.300 -0.107 0.000 1.292 91 I CB 0.442 38.346 38.000 -0.159 0.000 1.423 91 I HN 0.641 nan 8.210 nan 0.000 0.493 92 c N 8.214 126.805 118.600 -0.015 0.000 2.634 92 c HA 0.068 4.638 4.570 -0.000 0.000 0.417 92 c C -1.681 172.404 174.090 -0.008 0.000 1.334 92 c CA -0.558 55.775 56.329 0.006 0.000 1.829 92 c CB -0.848 41.661 42.510 -0.002 0.000 2.665 92 c HN 0.554 nan 8.230 nan 0.000 0.614 93 P HA -0.028 nan 4.420 nan 0.000 0.257 93 P C -0.226 177.064 177.300 -0.017 0.000 1.162 93 P CA 0.659 63.765 63.100 0.011 0.000 0.762 93 P CB 0.119 31.838 31.700 0.032 0.000 0.753 94 L N 5.001 126.213 121.223 -0.019 0.000 2.628 94 L HA -0.136 4.204 4.340 -0.000 0.000 0.274 94 L C 1.233 178.080 176.870 -0.039 0.000 1.209 94 L CA 0.654 55.473 54.840 -0.035 0.000 0.930 94 L CB -0.347 41.699 42.059 -0.021 0.000 1.183 94 L HN 0.655 nan 8.230 nan 0.000 0.492 95 N N 0.746 119.404 118.700 -0.071 0.000 2.915 95 N HA -0.137 4.603 4.740 -0.000 0.000 0.192 95 N C 0.474 175.929 175.510 -0.092 0.000 1.128 95 N CA 1.282 54.289 53.050 -0.072 0.000 1.079 95 N CB -0.655 37.815 38.487 -0.028 0.000 0.964 95 N HN 0.779 nan 8.380 nan 0.000 0.561 96 G N -1.097 107.665 108.800 -0.064 0.000 2.828 96 G HA2 0.656 4.615 3.960 -0.000 0.000 0.244 96 G HA3 0.656 4.615 3.960 -0.000 0.000 0.244 96 G C -1.056 173.794 174.900 -0.084 0.000 1.365 96 G CA -0.253 44.860 45.100 0.022 0.000 1.041 96 G HN 0.077 nan 8.290 nan 0.000 0.560 97 Y N -1.729 118.566 120.300 -0.008 0.000 2.524 97 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 97 Y C 0.370 176.271 175.900 0.003 0.000 1.012 97 Y CA -1.200 56.896 58.100 -0.008 0.000 1.068 97 Y CB 1.415 39.865 38.460 -0.017 0.000 1.249 97 Y HN 0.443 nan 8.280 nan 0.000 0.468 98 c N 2.723 121.431 118.600 0.180 0.000 2.637 98 c HA 0.254 4.824 4.570 -0.000 0.000 0.418 98 c C 0.673 174.830 174.090 0.110 0.000 1.319 98 c CA -0.713 55.687 56.329 0.117 0.000 1.949 98 c CB -1.310 41.260 42.510 0.099 0.000 2.639 98 c HN 0.881 nan 8.230 nan 0.000 0.594 99 E N 0.000 120.245 120.200 0.075 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.427 56.400 0.045 0.000 0.976 99 E CB 0.000 29.719 29.700 0.031 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440