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 2i45_1_E DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THXYSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.594 176.600 -0.009 0.000 1.382 4 E CA 0.000 56.412 56.400 0.020 0.000 0.976 4 E CB 0.000 29.705 29.700 0.008 0.000 0.812 5 T N -0.454 114.088 114.554 -0.021 0.000 2.910 5 T HA 0.602 4.952 4.350 0.000 0.000 0.293 5 T C 0.138 174.794 174.700 -0.073 0.000 1.015 5 T CA -0.462 61.605 62.100 -0.054 0.000 1.094 5 T CB 0.221 69.069 68.868 -0.033 0.000 0.968 5 T HN 0.321 nan 8.240 nan 0.000 0.521 6 I N 3.799 124.279 120.570 -0.150 0.000 2.306 6 I HA 0.244 4.414 4.170 0.000 0.000 0.288 6 I C 0.734 176.824 176.117 -0.045 0.000 1.036 6 I CA -0.698 60.503 61.300 -0.165 0.000 1.221 6 I CB 0.776 38.526 38.000 -0.418 0.000 1.385 6 I HN 0.671 nan 8.210 nan 0.000 0.472 7 N N 6.297 125.057 118.700 0.099 0.000 2.402 7 N HA 0.043 4.783 4.740 0.000 0.000 0.259 7 N C 0.768 176.362 175.510 0.139 0.000 1.167 7 N CA -0.179 52.922 53.050 0.085 0.000 0.949 7 N CB 0.883 39.401 38.487 0.052 0.000 1.212 7 N HN 0.510 nan 8.380 nan 0.000 0.493 8 L N 4.458 125.716 121.223 0.059 0.000 1.994 8 L HA -0.128 4.213 4.340 0.000 0.000 0.208 8 L C 2.366 179.275 176.870 0.066 0.000 1.071 8 L CA 1.648 56.520 54.840 0.053 0.000 0.745 8 L CB -0.886 41.206 42.059 0.054 0.000 0.892 8 L HN 0.512 nan 8.230 nan 0.000 0.431 9 K N -0.592 119.833 120.400 0.042 0.000 2.074 9 K HA -0.231 4.089 4.320 0.000 0.000 0.209 9 K C 2.181 178.783 176.600 0.004 0.000 1.048 9 K CA 1.651 57.947 56.287 0.015 0.000 0.926 9 K CB -0.162 32.344 32.500 0.009 0.000 0.713 9 K HN 0.310 nan 8.250 nan 0.000 0.444 10 Q N -0.967 118.836 119.800 0.004 0.000 2.046 10 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 10 Q C 2.138 178.090 176.000 -0.080 0.000 0.975 10 Q CA 1.587 57.360 55.803 -0.050 0.000 0.836 10 Q CB -0.103 28.586 28.738 -0.080 0.000 0.896 10 Q HN 0.502 nan 8.270 nan 0.000 0.428 11 H N -0.547 118.495 119.070 -0.047 0.000 2.387 11 H HA -0.121 4.435 4.556 0.001 0.000 0.299 11 H C 1.829 177.124 175.328 -0.056 0.000 1.090 11 H CA 1.040 57.058 56.048 -0.051 0.000 1.332 11 H CB 0.300 30.030 29.762 -0.054 0.000 1.386 11 H HN 0.178 nan 8.280 nan 0.000 0.516 12 L N 0.438 121.697 121.223 0.061 0.000 2.109 12 L HA -0.017 4.323 4.340 0.000 0.000 0.207 12 L C 2.704 179.545 176.870 -0.048 0.000 1.086 12 L CA 1.347 56.182 54.840 -0.009 0.000 0.760 12 L CB -1.273 40.771 42.059 -0.024 0.000 0.910 12 L HN 0.142 nan 8.230 nan 0.000 0.437 13 A N -0.753 122.038 122.820 -0.048 0.000 2.015 13 A HA -0.074 4.246 4.320 0.000 0.000 0.219 13 A C 2.420 179.964 177.584 -0.067 0.000 1.163 13 A CA 1.439 53.440 52.037 -0.061 0.000 0.646 13 A CB -0.555 18.413 19.000 -0.054 0.000 0.806 13 A HN 0.368 nan 8.150 nan 0.000 0.448 14 A N -0.329 122.450 122.820 -0.069 0.000 2.014 14 A HA 0.199 4.519 4.320 0.000 0.000 0.218 14 A C 0.997 178.545 177.584 -0.060 0.000 1.163 14 A CA 0.323 52.319 52.037 -0.068 0.000 0.652 14 A CB -0.396 18.553 19.000 -0.085 0.000 0.808 14 A HN 0.462 nan 8.150 nan 0.000 0.449 15 I N 0.398 120.930 120.570 -0.063 0.000 2.436 15 I HA 0.069 4.240 4.170 0.000 0.000 0.289 15 I C 0.598 176.640 176.117 -0.125 0.000 1.083 15 I CA 0.117 61.368 61.300 -0.081 0.000 1.372 15 I CB 0.983 38.932 38.000 -0.084 0.000 1.408 15 I HN 0.190 nan 8.210 nan 0.000 0.516 16 K N 4.786 125.119 120.400 -0.111 0.000 2.374 16 K HA 0.240 4.560 4.320 0.000 0.000 0.202 16 K C -0.202 176.314 176.600 -0.140 0.000 1.040 16 K CA -0.024 56.191 56.287 -0.120 0.000 1.085 16 K CB 0.654 33.115 32.500 -0.065 0.000 0.873 16 K HN 0.494 nan 8.250 nan 0.000 0.539 17 E N 0.295 120.405 120.200 -0.149 0.000 2.293 17 E HA 0.240 4.590 4.350 0.000 0.000 0.270 17 E C -0.995 175.511 176.600 -0.156 0.000 0.879 17 E CA -0.795 55.552 56.400 -0.089 0.000 0.756 17 E CB 1.312 31.023 29.700 0.018 0.000 1.208 17 E HN -0.022 nan 8.360 nan 0.000 0.428 18 Y N -0.340 119.979 120.300 0.032 0.000 2.314 18 Y HA 0.012 4.562 4.550 0.000 0.000 0.334 18 Y C 0.506 176.439 175.900 0.056 0.000 1.266 18 Y CA 0.221 58.303 58.100 -0.030 0.000 1.391 18 Y CB 0.434 38.939 38.460 0.075 0.000 1.306 18 Y HN 0.646 nan 8.280 nan 0.000 0.558 19 W N 0.417 121.772 121.300 0.091 0.000 4.551 19 W HA -0.238 4.422 4.660 -0.000 0.000 0.343 19 W C -0.505 175.954 176.519 -0.100 0.000 1.269 19 W CA 0.244 57.523 57.345 -0.109 0.000 0.799 19 W CB -1.581 27.683 29.460 -0.327 0.000 2.352 19 W HN 0.449 nan 8.180 nan 0.000 1.462 20 Q N 0.471 120.307 119.800 0.060 0.000 2.674 20 Q HA 0.227 4.568 4.340 0.000 0.000 0.249 20 Q C -1.980 174.020 176.000 -0.001 0.000 1.011 20 Q CA -1.774 54.052 55.803 0.037 0.000 0.734 20 Q CB 1.398 30.158 28.738 0.037 0.000 1.201 20 Q HN -0.162 nan 8.270 nan 0.000 0.498 21 P HA -0.022 nan 4.420 nan 0.000 0.268 21 P C -0.569 176.718 177.300 -0.022 0.000 1.205 21 P CA 0.050 63.157 63.100 0.011 0.000 0.771 21 P CB 0.981 32.730 31.700 0.080 0.000 0.858 22 E N 2.471 122.651 120.200 -0.034 0.000 2.156 22 E HA 0.323 4.673 4.350 0.000 0.000 0.279 22 E C -0.721 175.815 176.600 -0.108 0.000 0.965 22 E CA -0.716 55.658 56.400 -0.043 0.000 0.789 22 E CB 0.594 30.293 29.700 -0.003 0.000 1.098 22 E HN 0.223 nan 8.360 nan 0.000 0.397 23 I N 5.562 126.046 120.570 -0.143 0.000 2.392 23 I HA 0.416 4.586 4.170 0.000 0.000 0.295 23 I C 0.059 176.110 176.117 -0.109 0.000 0.985 23 I CA -0.877 60.285 61.300 -0.230 0.000 1.221 23 I CB 1.009 38.836 38.000 -0.288 0.000 1.366 23 I HN 0.526 nan 8.210 nan 0.000 0.467 24 I N 5.262 125.801 120.570 -0.053 0.000 2.548 24 I HA 0.271 4.441 4.170 0.000 0.000 0.287 24 I C -0.585 175.614 176.117 0.136 0.000 1.103 24 I CA -0.503 60.803 61.300 0.009 0.000 1.049 24 I CB 1.875 39.830 38.000 -0.075 0.000 1.232 24 I HN 0.433 nan 8.210 nan 0.000 0.429 25 N N 5.806 124.561 118.700 0.092 0.000 2.455 25 N HA 0.520 5.261 4.740 0.000 0.000 0.280 25 N C -0.832 174.766 175.510 0.147 0.000 1.055 25 N CA -0.720 52.410 53.050 0.134 0.000 0.961 25 N CB 0.951 39.469 38.487 0.051 0.000 1.121 25 N HN 0.297 nan 8.380 nan 0.000 0.476 26 R N 2.213 122.875 120.500 0.270 0.000 2.575 26 R HA 0.274 4.614 4.340 0.000 0.000 0.292 26 R C -0.177 176.333 176.300 0.349 0.000 1.246 26 R CA -0.623 55.630 56.100 0.254 0.000 0.973 26 R CB -0.163 30.345 30.300 0.346 0.000 1.187 26 R HN 0.884 nan 8.270 nan 0.000 0.478 27 H N 0.596 119.745 119.070 0.132 0.000 1.452 27 H HA -0.270 4.286 4.556 0.000 0.000 0.090 27 H C 1.345 176.687 175.328 0.024 0.000 1.382 27 H CA 2.001 58.095 56.048 0.077 0.000 1.901 27 H CB -0.932 28.882 29.762 0.087 0.000 2.257 27 H HN 0.761 nan 8.280 nan 0.000 0.961 28 G N 0.090 108.943 108.800 0.089 0.000 3.262 28 G HA2 0.331 4.291 3.960 0.000 0.000 0.222 28 G HA3 0.331 4.291 3.960 0.000 0.000 0.222 28 G C -0.782 173.830 174.900 -0.480 0.000 1.269 28 G CA 0.304 45.282 45.100 -0.203 0.000 1.032 28 G HN 0.193 nan 8.290 nan 0.000 0.502 29 F N -1.510 118.437 119.950 -0.004 0.000 2.576 29 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 29 F C -0.092 175.606 175.800 -0.170 0.000 1.078 29 F CA -1.212 56.694 58.000 -0.156 0.000 0.921 29 F CB 2.436 41.258 39.000 -0.296 0.000 1.232 29 F HN -0.034 nan 8.300 nan 0.000 0.459 30 Q N 2.751 122.536 119.800 -0.025 0.000 2.330 30 Q HA 0.607 4.947 4.340 0.000 0.000 0.269 30 Q C -1.958 173.983 176.000 -0.099 0.000 1.022 30 Q CA -0.436 55.369 55.803 0.002 0.000 0.796 30 Q CB 1.413 30.195 28.738 0.074 0.000 1.271 30 Q HN 0.584 nan 8.270 nan 0.000 0.450 31 F N 1.660 121.675 119.950 0.108 0.000 2.492 31 F HA 0.501 5.029 4.527 0.001 0.000 0.327 31 F C 0.056 175.879 175.800 0.038 0.000 1.079 31 F CA -0.682 57.377 58.000 0.097 0.000 0.967 31 F CB 1.745 40.747 39.000 0.003 0.000 1.169 31 F HN 0.469 nan 8.300 nan 0.000 0.472 32 H N 3.219 122.381 119.070 0.154 0.000 2.744 32 H HA 0.443 5.000 4.556 0.001 0.000 0.339 32 H C -1.503 173.845 175.328 0.033 0.000 1.004 32 H CA -0.751 55.331 56.048 0.057 0.000 1.257 32 H CB 2.158 31.931 29.762 0.018 0.000 1.552 32 H HN 0.353 nan 8.280 nan 0.000 0.522 33 L N 4.074 125.341 121.223 0.073 0.000 2.316 33 L HA 0.392 4.733 4.340 0.000 0.000 0.280 33 L C -0.328 176.535 176.870 -0.011 0.000 1.006 33 L CA -0.471 54.385 54.840 0.025 0.000 0.836 33 L CB 1.750 43.809 42.059 -0.001 0.000 1.221 33 L HN 0.286 nan 8.230 nan 0.000 0.418 34 V N 3.513 123.398 119.914 -0.048 0.000 3.007 34 V HA 0.596 4.716 4.120 0.000 0.000 0.311 34 V C -0.982 175.000 176.094 -0.187 0.000 1.120 34 V CA -0.710 61.521 62.300 -0.116 0.000 0.980 34 V CB 2.734 34.484 31.823 -0.121 0.000 1.033 34 V HN 0.710 nan 8.190 nan 0.000 0.429 35 K N 4.572 124.824 120.400 -0.247 0.000 2.221 35 K HA 0.735 5.055 4.320 0.000 0.000 0.258 35 K C -1.732 174.716 176.600 -0.254 0.000 0.944 35 K CA -0.550 55.597 56.287 -0.234 0.000 0.823 35 K CB 1.839 34.117 32.500 -0.369 0.000 1.113 35 K HN 0.387 nan 8.250 nan 0.000 0.431 36 L N 3.439 124.518 121.223 -0.239 0.000 2.341 36 L HA 0.566 4.907 4.340 0.000 0.000 0.278 36 L C -1.218 175.553 176.870 -0.165 0.000 1.005 36 L CA -0.652 53.853 54.840 -0.559 0.000 0.818 36 L CB 1.516 43.245 42.059 -0.551 0.000 1.259 36 L HN 0.457 nan 8.230 nan 0.000 0.418 37 L N 2.432 123.562 121.223 -0.154 0.000 2.455 37 L HA 0.948 5.288 4.340 0.000 0.000 0.264 37 L C 0.338 177.323 176.870 0.192 0.000 0.968 37 L CA 0.658 55.405 54.840 -0.155 0.000 0.827 37 L CB 1.709 43.330 42.059 -0.732 0.000 1.317 37 L HN 0.747 nan 8.230 nan 0.000 0.407 38 G N 3.786 112.658 108.800 0.120 0.000 2.547 38 G HA2 -0.178 3.782 3.960 0.000 0.000 0.271 38 G HA3 -0.178 3.782 3.960 0.000 0.000 0.271 38 G C -0.617 174.438 174.900 0.257 0.000 1.209 38 G CA 0.745 45.927 45.100 0.137 0.000 0.959 38 G HN 1.444 nan 8.290 nan 0.000 0.563 39 D N -3.355 117.132 120.400 0.145 0.000 2.664 39 D HA 0.614 5.254 4.640 0.000 0.000 0.292 39 D C -0.787 175.363 176.300 -0.251 0.000 1.214 39 D CA -0.790 53.278 54.000 0.113 0.000 0.932 39 D CB 0.707 41.503 40.800 -0.006 0.000 1.420 39 D HN 0.517 nan 8.370 nan 0.000 0.471 40 Y N 0.077 120.051 120.300 -0.543 0.000 2.629 40 Y HA 0.559 5.109 4.550 0.000 0.000 0.282 40 Y C 0.810 176.534 175.900 -0.292 0.000 0.994 40 Y CA 0.384 58.169 58.100 -0.525 0.000 1.126 40 Y CB 1.044 39.075 38.460 -0.715 0.000 1.187 40 Y HN 0.989 nan 8.280 nan 0.000 0.600 41 G N -0.074 108.564 108.800 -0.269 0.000 2.642 41 G HA2 -0.297 3.664 3.960 0.000 0.000 0.231 41 G HA3 -0.297 3.664 3.960 0.000 0.000 0.231 41 G C -0.787 173.699 174.900 -0.690 0.000 1.338 41 G CA -0.673 44.203 45.100 -0.373 0.000 0.883 41 G HN 0.211 nan 8.290 nan 0.000 0.570 42 W N 0.535 121.531 121.300 -0.507 0.000 2.417 42 W HA 0.742 5.402 4.660 -0.000 0.000 0.317 42 W C 0.510 176.576 176.519 -0.755 0.000 1.121 42 W CA -0.153 56.901 57.345 -0.485 0.000 1.208 42 W CB 1.234 30.530 29.460 -0.273 0.000 1.253 42 W HN 0.754 nan 8.180 nan 0.000 0.533 43 H N 0.109 119.064 119.070 -0.190 0.000 2.865 43 H HA 0.686 5.242 4.556 0.000 0.000 0.372 43 H C -0.648 174.480 175.328 -0.334 0.000 1.173 43 H CA -0.961 54.957 56.048 -0.216 0.000 1.147 43 H CB 2.109 31.730 29.762 -0.236 0.000 1.805 43 H HN 0.088 nan 8.280 nan 0.000 0.553 44 T N 0.776 115.316 114.554 -0.025 0.000 2.881 44 T HA 0.305 4.656 4.350 0.000 0.000 0.290 44 T C -0.589 174.157 174.700 0.076 0.000 1.000 44 T CA -0.750 61.345 62.100 -0.008 0.000 0.978 44 T CB 0.772 69.653 68.868 0.022 0.000 0.997 44 T HN 0.517 nan 8.240 nan 0.000 0.443 48 S N 0.395 116.202 115.700 0.179 0.000 2.535 48 S HA 0.604 5.074 4.470 0.000 0.000 0.272 48 S C -1.185 173.474 174.600 0.098 0.000 1.149 48 S CA -0.857 57.410 58.200 0.112 0.000 0.888 48 S CB 1.235 64.481 63.200 0.078 0.000 1.110 48 S HN -0.034 nan 8.310 nan 0.000 0.463 49 D N 1.866 122.316 120.400 0.084 0.000 2.378 49 D HA 0.411 5.052 4.640 0.000 0.000 0.238 49 D C -0.206 176.122 176.300 0.046 0.000 1.180 49 D CA 0.571 54.622 54.000 0.085 0.000 0.895 49 D CB 0.491 41.331 40.800 0.066 0.000 1.192 49 D HN 0.465 nan 8.370 nan 0.000 0.438 50 K N 0.150 120.575 120.400 0.042 0.000 2.501 50 K HA 0.409 4.730 4.320 0.000 0.000 0.252 50 K C -1.207 175.400 176.600 0.012 0.000 0.934 50 K CA -0.905 55.371 56.287 -0.018 0.000 0.797 50 K CB 2.480 34.908 32.500 -0.120 0.000 1.270 50 K HN 0.074 nan 8.250 nan 0.000 0.431 51 V N 4.082 123.996 119.914 -0.001 0.000 2.461 51 V HA 0.263 4.383 4.120 0.000 0.000 0.275 51 V C 0.037 176.157 176.094 0.044 0.000 1.047 51 V CA -0.515 61.797 62.300 0.020 0.000 0.955 51 V CB 0.706 32.526 31.823 -0.004 0.000 0.988 51 V HN 0.503 nan 8.190 nan 0.000 0.471 52 L N 5.650 126.917 121.223 0.073 0.000 2.296 52 L HA 0.566 4.906 4.340 0.000 0.000 0.286 52 L C -0.837 176.137 176.870 0.174 0.000 1.023 52 L CA -0.329 54.565 54.840 0.091 0.000 0.812 52 L CB 1.551 43.645 42.059 0.059 0.000 1.223 52 L HN 0.563 nan 8.230 nan 0.000 0.421 53 F N 2.887 122.840 119.950 0.005 0.000 2.518 53 F HA 0.664 5.191 4.527 0.000 0.000 0.323 53 F C -0.246 175.554 175.800 -0.001 0.000 1.129 53 F CA -1.118 56.885 58.000 0.005 0.000 0.920 53 F CB 1.701 40.707 39.000 0.010 0.000 1.160 53 F HN 0.452 nan 8.300 nan 0.000 0.440 54 A N 6.076 128.551 122.820 -0.574 0.000 2.294 54 A HA 0.565 4.886 4.320 0.000 0.000 0.316 54 A C 0.166 177.246 177.584 -0.841 0.000 1.359 54 A CA -0.354 51.368 52.037 -0.525 0.000 0.956 54 A CB 0.042 18.890 19.000 -0.255 0.000 1.155 54 A HN 0.734 nan 8.150 nan 0.000 0.544 55 V N 2.512 122.034 119.914 -0.653 0.000 2.283 55 V HA -0.020 4.101 4.120 0.000 0.000 0.239 55 V C 0.789 176.734 176.094 -0.249 0.000 1.035 55 V CA 1.444 63.448 62.300 -0.494 0.000 1.018 55 V CB -0.696 30.954 31.823 -0.288 0.000 0.658 55 V HN 0.815 nan 8.190 nan 0.000 0.459 56 E N -0.685 119.412 120.200 -0.172 0.000 2.183 56 E HA 0.544 4.895 4.350 0.000 0.000 0.271 56 E C 0.295 176.834 176.600 -0.101 0.000 0.919 56 E CA 0.337 56.673 56.400 -0.108 0.000 0.781 56 E CB 1.615 31.272 29.700 -0.071 0.000 1.140 56 E HN 0.522 nan 8.360 nan 0.000 0.402 57 G N 2.846 111.600 108.800 -0.077 0.000 2.698 57 G HA2 -0.206 3.754 3.960 0.000 0.000 0.233 57 G HA3 -0.206 3.754 3.960 0.000 0.000 0.233 57 G C -0.820 174.041 174.900 -0.065 0.000 1.352 57 G CA -0.435 44.632 45.100 -0.055 0.000 0.879 57 G HN 0.538 nan 8.290 nan 0.000 0.567 61 V N 2.027 121.892 119.914 -0.082 0.000 2.612 61 V HA 0.437 4.557 4.120 0.000 0.000 0.301 61 V C -1.417 174.455 176.094 -0.371 0.000 1.059 61 V CA -0.785 61.371 62.300 -0.239 0.000 0.886 61 V CB 1.881 33.536 31.823 -0.281 0.000 1.007 61 V HN 0.871 nan 8.190 nan 0.000 0.426 62 D N 3.456 123.612 120.400 -0.407 0.000 2.253 62 D HA 0.611 5.251 4.640 0.000 0.000 0.249 62 D C -0.676 175.408 176.300 -0.360 0.000 1.049 62 D CA 0.082 53.945 54.000 -0.229 0.000 0.929 62 D CB 1.906 42.639 40.800 -0.112 0.000 1.176 62 D HN 0.265 nan 8.370 nan 0.000 0.437 63 F N -0.245 119.883 119.950 0.297 0.000 2.538 63 F HA 0.409 4.937 4.527 0.002 0.000 0.325 63 F C 1.471 177.513 175.800 0.404 0.000 1.066 63 F CA -1.076 57.152 58.000 0.380 0.000 0.946 63 F CB 1.390 40.510 39.000 0.201 0.000 1.199 63 F HN 0.373 nan 8.300 nan 0.000 0.473 64 A N 0.643 123.761 122.820 0.496 0.000 1.986 64 A HA -0.239 4.081 4.320 0.000 0.000 0.220 64 A C 1.759 179.383 177.584 0.067 0.000 1.171 64 A CA 2.259 54.334 52.037 0.063 0.000 0.640 64 A CB -0.859 18.159 19.000 0.031 0.000 0.811 64 A HN 0.821 nan 8.150 nan 0.000 0.451 65 D N -2.534 117.968 120.400 0.169 0.000 2.340 65 D HA 0.283 4.923 4.640 0.000 0.000 0.220 65 D C 1.161 177.520 176.300 0.098 0.000 1.039 65 D CA 1.227 55.283 54.000 0.093 0.000 0.866 65 D CB -0.236 40.604 40.800 0.067 0.000 0.913 65 D HN 0.769 nan 8.370 nan 0.000 0.523 66 G N -0.694 108.202 108.800 0.160 0.000 2.339 66 G HA2 -0.164 3.797 3.960 0.000 0.000 0.209 66 G HA3 -0.164 3.797 3.960 0.000 0.000 0.209 66 G C 0.764 175.781 174.900 0.196 0.000 1.015 66 G CA 0.039 45.227 45.100 0.147 0.000 0.635 66 G HN 0.759 nan 8.290 nan 0.000 0.499 67 G N 0.147 109.090 108.800 0.237 0.000 2.667 67 G HA2 0.572 4.532 3.960 0.000 0.000 0.250 67 G HA3 0.572 4.532 3.960 0.000 0.000 0.250 67 G C 0.186 175.308 174.900 0.370 0.000 1.212 67 G CA 1.239 46.489 45.100 0.250 0.000 0.874 67 G HN 1.321 nan 8.290 nan 0.000 0.561 71 I N 3.502 124.088 120.570 0.027 0.000 2.382 71 I HA 0.507 4.677 4.170 0.000 0.000 0.286 71 I C 0.398 176.515 176.117 0.000 0.000 1.002 71 I CA -0.935 60.379 61.300 0.024 0.000 1.135 71 I CB 1.468 39.481 38.000 0.023 0.000 1.288 71 I HN 0.281 nan 8.210 nan 0.000 0.448 72 R N 3.595 124.098 120.500 0.005 0.000 2.596 72 R HA 0.322 4.662 4.340 0.000 0.000 0.267 72 R C -0.086 176.191 176.300 -0.038 0.000 1.026 72 R CA -0.963 55.131 56.100 -0.011 0.000 1.087 72 R CB 1.253 31.556 30.300 0.005 0.000 1.132 72 R HN 0.590 nan 8.270 nan 0.000 0.531 73 E N 0.294 120.459 120.200 -0.058 0.000 2.820 73 E HA -0.119 4.231 4.350 0.000 0.000 0.251 73 E C 0.482 177.053 176.600 -0.049 0.000 0.944 73 E CA 1.374 57.716 56.400 -0.096 0.000 0.955 73 E CB 0.017 29.675 29.700 -0.070 0.000 0.904 73 E HN 0.809 nan 8.360 nan 0.000 0.513 74 G N 3.358 112.109 108.800 -0.082 0.000 2.157 74 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 74 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 74 G C -0.021 175.051 174.900 0.288 0.000 0.982 74 G CA 0.302 45.497 45.100 0.159 0.000 0.650 74 G HN 0.583 nan 8.290 nan 0.000 0.527 78 V N -0.061 119.890 119.914 0.063 0.000 2.850 78 V HA 0.906 5.026 4.120 0.000 0.000 0.315 78 V C -0.962 175.179 176.094 0.077 0.000 1.064 78 V CA -0.545 61.790 62.300 0.059 0.000 0.979 78 V CB 1.793 33.643 31.823 0.044 0.000 1.039 78 V HN 1.254 nan 8.190 nan 0.000 0.452 79 V N 5.705 125.660 119.914 0.068 0.000 2.376 79 V HA 0.476 4.596 4.120 0.000 0.000 0.287 79 V C -2.364 173.781 176.094 0.085 0.000 1.015 79 V CA -1.562 60.770 62.300 0.052 0.000 0.834 79 V CB 1.415 33.153 31.823 -0.142 0.000 1.001 79 V HN 0.935 nan 8.190 nan 0.000 0.428 80 P HA 0.174 nan 4.420 nan 0.000 0.272 80 P C -0.447 176.931 177.300 0.130 0.000 1.230 80 P CA -0.520 62.635 63.100 0.091 0.000 0.788 80 P CB 0.425 32.161 31.700 0.059 0.000 0.949 81 K N 0.327 120.806 120.400 0.131 0.000 2.448 81 K HA 0.217 4.537 4.320 0.000 0.000 0.278 81 K C -0.138 176.521 176.600 0.100 0.000 1.009 81 K CA -0.162 56.209 56.287 0.141 0.000 0.995 81 K CB -0.440 32.126 32.500 0.110 0.000 0.917 81 K HN 0.461 nan 8.250 nan 0.000 0.481 82 S N -1.572 114.184 115.700 0.094 0.000 3.305 82 S HA -0.135 4.335 4.470 0.000 0.000 0.279 82 S C -0.318 174.334 174.600 0.086 0.000 1.292 82 S CA 0.504 58.739 58.200 0.059 0.000 0.914 82 S CB -2.532 60.687 63.200 0.032 0.000 1.125 82 S HN 1.017 nan 8.310 nan 0.000 0.668 83 V N -1.391 118.610 119.914 0.145 0.000 2.577 83 V HA 0.893 5.013 4.120 0.000 0.000 0.303 83 V C 0.140 176.413 176.094 0.298 0.000 1.042 83 V CA -0.130 62.289 62.300 0.200 0.000 0.872 83 V CB 2.017 33.975 31.823 0.226 0.000 0.998 83 V HN 0.503 nan 8.190 nan 0.000 0.423 84 S N 5.374 121.224 115.700 0.250 0.000 2.549 84 S HA 0.478 4.949 4.470 0.000 0.000 0.283 84 S C -0.234 174.648 174.600 0.469 0.000 1.320 84 S CA 0.164 58.525 58.200 0.268 0.000 1.058 84 S CB -0.290 63.015 63.200 0.175 0.000 0.882 84 S HN 1.500 nan 8.310 nan 0.000 0.498 85 H N 2.293 121.525 119.070 0.270 0.000 3.014 85 H HA 0.455 5.011 4.556 0.000 0.000 0.337 85 H C -1.220 173.856 175.328 -0.420 0.000 1.320 85 H CA -1.166 54.827 56.048 -0.092 0.000 1.128 85 H CB 0.971 30.543 29.762 -0.316 0.000 1.862 85 H HN 0.667 nan 8.280 nan 0.000 0.536 86 R N 2.043 122.126 120.500 -0.695 0.000 2.545 86 R HA 0.356 4.696 4.340 0.000 0.000 0.289 86 R C -3.237 172.850 176.300 -0.356 0.000 1.327 86 R CA -1.557 54.065 56.100 -0.796 0.000 1.040 86 R CB 1.472 30.785 30.300 -1.646 0.000 1.176 86 R HN 0.306 nan 8.270 nan 0.000 0.518 87 P HA 0.124 nan 4.420 nan 0.000 0.271 87 P C -1.211 176.146 177.300 0.094 0.000 1.216 87 P CA -0.071 63.062 63.100 0.055 0.000 0.776 87 P CB 0.744 32.557 31.700 0.189 0.000 0.881 88 R N 0.370 120.906 120.500 0.060 0.000 2.747 88 R HA 0.873 5.213 4.340 0.000 0.000 0.272 88 R C -1.500 174.838 176.300 0.063 0.000 1.032 88 R CA -1.026 55.140 56.100 0.110 0.000 0.896 88 R CB 0.978 31.289 30.300 0.019 0.000 1.253 88 R HN 0.231 nan 8.270 nan 0.000 0.461 89 S N -0.703 115.041 115.700 0.072 0.000 2.626 89 S HA 0.145 4.615 4.470 0.000 0.000 0.275 89 S C -0.219 174.392 174.600 0.018 0.000 1.175 89 S CA -0.592 57.623 58.200 0.026 0.000 0.982 89 S CB 1.798 64.998 63.200 -0.000 0.000 1.093 89 S HN 0.810 nan 8.310 nan 0.000 0.472 90 E N 3.399 123.603 120.200 0.007 0.000 2.007 90 E HA 0.019 4.369 4.350 0.000 0.000 0.194 90 E C 0.743 177.340 176.600 -0.004 0.000 0.999 90 E CA 1.847 58.249 56.400 0.003 0.000 0.811 90 E CB 0.084 29.785 29.700 0.002 0.000 0.762 90 E HN 0.642 nan 8.360 nan 0.000 0.450 91 N N -0.240 118.458 118.700 -0.002 0.000 2.273 91 N HA 0.254 4.994 4.740 0.000 0.000 0.231 91 N C -0.801 174.716 175.510 0.012 0.000 1.134 91 N CA 0.784 53.834 53.050 0.000 0.000 0.856 91 N CB 1.231 39.721 38.487 0.006 0.000 1.068 91 N HN 0.246 nan 8.380 nan 0.000 0.510 92 G N 0.658 109.463 108.800 0.007 0.000 3.067 92 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 92 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 92 G C -1.067 173.856 174.900 0.037 0.000 1.119 92 G CA -0.740 44.401 45.100 0.067 0.000 0.790 92 G HN 0.301 nan 8.290 nan 0.000 0.605 93 C N 2.012 121.329 119.300 0.027 0.000 2.891 93 C HA 0.811 5.272 4.460 0.000 0.000 0.342 93 C C 0.345 175.287 174.990 -0.080 0.000 1.126 93 C CA -0.126 58.865 59.018 -0.046 0.000 1.322 93 C CB 1.497 29.193 27.740 -0.074 0.000 1.763 93 C HN 1.362 nan 8.230 nan 0.000 0.491 94 S N 3.977 119.612 115.700 -0.108 0.000 2.434 94 S HA 0.549 5.019 4.470 0.000 0.000 0.318 94 S C -0.568 173.940 174.600 -0.153 0.000 1.062 94 S CA -0.336 57.787 58.200 -0.127 0.000 1.116 94 S CB 0.308 63.436 63.200 -0.119 0.000 0.977 94 S HN 0.688 nan 8.310 nan 0.000 0.480 95 L N 5.872 127.013 121.223 -0.135 0.000 2.317 95 L HA 0.717 5.057 4.340 0.000 0.000 0.281 95 L C -0.748 176.094 176.870 -0.046 0.000 1.024 95 L CA -0.303 54.467 54.840 -0.116 0.000 0.810 95 L CB 1.411 43.407 42.059 -0.106 0.000 1.240 95 L HN 0.311 nan 8.230 nan 0.000 0.427 96 V N 6.170 126.091 119.914 0.012 0.000 2.427 96 V HA 0.475 4.595 4.120 0.000 0.000 0.286 96 V C -0.242 175.940 176.094 0.148 0.000 1.034 96 V CA -0.511 61.863 62.300 0.124 0.000 0.893 96 V CB 1.584 33.535 31.823 0.213 0.000 0.982 96 V HN 0.801 nan 8.190 nan 0.000 0.452 97 L N 6.603 127.912 121.223 0.144 0.000 2.346 97 L HA 0.715 5.055 4.340 0.000 0.000 0.276 97 L C -1.108 175.805 176.870 0.071 0.000 1.006 97 L CA -0.352 54.530 54.840 0.069 0.000 0.817 97 L CB 1.606 43.650 42.059 -0.025 0.000 1.272 97 L HN 0.548 nan 8.230 nan 0.000 0.421 98 I N 4.471 125.025 120.570 -0.026 0.000 2.499 98 I HA 0.421 4.591 4.170 0.000 0.000 0.288 98 I C -0.937 175.116 176.117 -0.107 0.000 1.048 98 I CA -0.410 60.800 61.300 -0.150 0.000 1.062 98 I CB 1.996 39.880 38.000 -0.193 0.000 1.238 98 I HN 0.669 nan 8.210 nan 0.000 0.426 99 E N 6.432 126.588 120.200 -0.073 0.000 2.408 99 E HA 0.573 4.923 4.350 0.000 0.000 0.275 99 E C -1.060 175.597 176.600 0.095 0.000 0.935 99 E CA -1.149 55.259 56.400 0.013 0.000 0.775 99 E CB 2.286 31.956 29.700 -0.049 0.000 1.277 99 E HN 0.520 nan 8.360 nan 0.000 0.455 100 L N -0.589 120.654 121.223 0.033 0.000 2.456 100 L HA 0.581 4.921 4.340 0.000 0.000 0.272 100 L C 0.458 177.277 176.870 -0.085 0.000 1.189 100 L CA -0.035 54.712 54.840 -0.155 0.000 0.846 100 L CB 0.110 42.026 42.059 -0.237 0.000 1.111 100 L HN 0.826 nan 8.230 nan 0.000 0.475 101 S N 0.000 115.636 115.700 -0.107 0.000 2.498 101 S HA 0.000 4.470 4.470 0.000 0.000 0.327 101 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 101 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517