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 3dr6_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIRFADKADC AAITEIYNHA VLHTAAIWND RTVDTDNRLA WYEARQLLGY DATA SEQUENCE PVLVSEENGV VTGYASFGDW RSFDGFRYTV EHSVYVHPAH QGKGLGRKLL DATA SEQUENCE SRLIDEARRC GKHVXVAGIE SQNAASIRLH HSLGFTVTAQ XPQVGVKFGR DATA SEQUENCE WLDLTFXQLQ LDEHAAPDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.682 174.700 -0.030 0.000 1.109 2 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 3 I N 1.517 122.062 120.570 -0.041 0.000 2.465 3 I HA 0.736 4.614 4.170 -0.487 0.000 0.291 3 I C 0.022 176.086 176.117 -0.087 0.000 1.014 3 I CA -0.953 60.312 61.300 -0.059 0.000 1.093 3 I CB 2.030 39.986 38.000 -0.074 0.000 1.267 3 I HN 0.894 nan 8.210 nan 0.000 0.431 4 R N 3.859 124.307 120.500 -0.087 0.000 2.817 4 R HA 0.589 4.637 4.340 -0.487 0.000 0.268 4 R C -1.501 174.726 176.300 -0.121 0.000 1.027 4 R CA -0.900 55.141 56.100 -0.099 0.000 0.928 4 R CB 0.993 31.298 30.300 0.009 0.000 1.228 4 R HN 0.105 nan 8.270 nan 0.000 0.469 5 F N 1.207 121.191 119.950 0.056 0.000 2.563 5 F HA 0.304 4.537 4.527 -0.490 0.000 0.363 5 F C 1.168 177.021 175.800 0.089 0.000 1.123 5 F CA 0.484 58.529 58.000 0.075 0.000 1.307 5 F CB 0.701 39.740 39.000 0.065 0.000 1.115 5 F HN 0.724 nan 8.300 nan 0.000 0.592 6 A N 2.876 125.893 122.820 0.329 0.000 2.386 6 A HA 0.386 4.414 4.320 -0.487 0.000 0.248 6 A C -0.272 177.418 177.584 0.177 0.000 1.082 6 A CA -0.592 51.573 52.037 0.213 0.000 0.789 6 A CB 0.162 19.294 19.000 0.219 0.000 1.025 6 A HN 0.676 nan 8.150 nan 0.000 0.490 7 D N -0.041 120.348 120.400 -0.018 0.000 2.392 7 D HA 0.316 4.663 4.640 -0.487 0.000 0.246 7 D C 0.765 176.802 176.300 -0.438 0.000 1.013 7 D CA -0.655 53.275 54.000 -0.117 0.000 0.993 7 D CB 1.125 41.897 40.800 -0.047 0.000 1.219 7 D HN 0.521 nan 8.370 nan 0.000 0.538 8 K N 0.346 120.495 120.400 -0.419 0.000 2.127 8 K HA -0.190 3.838 4.320 -0.487 0.000 0.208 8 K C 1.590 178.051 176.600 -0.231 0.000 1.047 8 K CA 1.550 57.606 56.287 -0.384 0.000 0.927 8 K CB -0.105 32.306 32.500 -0.149 0.000 0.716 8 K HN 0.412 nan 8.250 nan 0.000 0.450 9 A N 1.321 124.055 122.820 -0.144 0.000 2.172 9 A HA -0.138 3.890 4.320 -0.487 0.000 0.216 9 A C 1.154 178.689 177.584 -0.082 0.000 1.154 9 A CA 1.386 53.371 52.037 -0.086 0.000 0.701 9 A CB -0.078 18.892 19.000 -0.050 0.000 0.789 9 A HN 0.198 nan 8.150 nan 0.000 0.465 10 D N -1.161 119.171 120.400 -0.115 0.000 2.349 10 D HA 0.015 4.362 4.640 -0.487 0.000 0.215 10 D C 1.482 177.728 176.300 -0.090 0.000 1.016 10 D CA 0.339 54.292 54.000 -0.079 0.000 0.870 10 D CB -0.232 40.532 40.800 -0.059 0.000 0.917 10 D HN 0.436 nan 8.370 nan 0.000 0.524 11 C N 1.000 120.223 119.300 -0.129 0.000 2.450 11 C HA 0.036 4.204 4.460 -0.487 0.000 0.279 11 C C 2.849 177.799 174.990 -0.065 0.000 1.335 11 C CA 0.640 59.594 59.018 -0.106 0.000 1.749 11 C CB -0.726 26.947 27.740 -0.112 0.000 1.963 11 C HN 0.369 nan 8.230 nan 0.000 0.501 12 A N 0.739 123.533 122.820 -0.043 0.000 1.902 12 A HA 0.045 4.073 4.320 -0.487 0.000 0.217 12 A C 2.369 179.956 177.584 0.006 0.000 1.181 12 A CA 2.044 54.072 52.037 -0.015 0.000 0.623 12 A CB -0.849 18.148 19.000 -0.005 0.000 0.818 12 A HN 0.549 nan 8.150 nan 0.000 0.443 13 A N -0.121 122.705 122.820 0.010 0.000 1.898 13 A HA -0.049 3.978 4.320 -0.487 0.000 0.216 13 A C 2.114 179.734 177.584 0.060 0.000 1.181 13 A CA 1.430 53.500 52.037 0.055 0.000 0.620 13 A CB -0.596 18.436 19.000 0.053 0.000 0.819 13 A HN 0.492 nan 8.150 nan 0.000 0.442 14 I N -0.284 120.262 120.570 -0.040 0.000 2.163 14 I HA -0.256 3.621 4.170 -0.487 0.000 0.243 14 I C 2.601 178.649 176.117 -0.116 0.000 1.085 14 I CA 1.819 62.986 61.300 -0.222 0.000 1.347 14 I CB -0.712 37.016 38.000 -0.454 0.000 1.044 14 I HN 0.268 nan 8.210 nan 0.000 0.408 15 T N 0.156 114.667 114.554 -0.072 0.000 2.684 15 T HA -0.222 3.836 4.350 -0.487 0.000 0.267 15 T C 1.740 176.495 174.700 0.092 0.000 1.036 15 T CA 1.536 63.630 62.100 -0.010 0.000 1.148 15 T CB -0.321 68.534 68.868 -0.020 0.000 0.863 15 T HN 0.429 nan 8.240 nan 0.000 0.436 16 E N 0.427 120.682 120.200 0.093 0.000 2.058 16 E HA -0.097 3.960 4.350 -0.487 0.000 0.194 16 E C 2.231 178.914 176.600 0.139 0.000 0.997 16 E CA 1.099 57.568 56.400 0.115 0.000 0.801 16 E CB -0.311 29.464 29.700 0.126 0.000 0.746 16 E HN 0.493 nan 8.360 nan 0.000 0.450 17 I N 0.178 120.864 120.570 0.193 0.000 2.252 17 I HA -0.280 3.597 4.170 -0.487 0.000 0.245 17 I C 2.420 178.681 176.117 0.241 0.000 1.102 17 I CA 1.060 62.508 61.300 0.247 0.000 1.385 17 I CB -0.316 37.943 38.000 0.431 0.000 1.064 17 I HN 0.128 nan 8.210 nan 0.000 0.414 18 Y N 2.312 122.694 120.300 0.137 0.000 2.097 18 Y HA -0.330 3.923 4.550 -0.495 0.000 0.282 18 Y C 2.446 178.279 175.900 -0.112 0.000 1.152 18 Y CA 1.937 60.011 58.100 -0.043 0.000 1.136 18 Y CB -0.313 38.094 38.460 -0.089 0.000 0.975 18 Y HN 0.177 nan 8.280 nan 0.000 0.498 19 N N -0.644 118.113 118.700 0.094 0.000 2.166 19 N HA -0.234 4.213 4.740 -0.487 0.000 0.186 19 N C 2.009 177.476 175.510 -0.073 0.000 1.019 19 N CA 1.590 54.639 53.050 -0.002 0.000 0.856 19 N CB -0.920 37.618 38.487 0.085 0.000 0.993 19 N HN 0.606 nan 8.380 nan 0.000 0.426 20 H N 0.861 119.900 119.070 -0.053 0.000 2.319 20 H HA -0.072 4.192 4.556 -0.487 0.000 0.299 20 H C 1.701 176.981 175.328 -0.080 0.000 1.092 20 H CA 1.854 57.905 56.048 0.005 0.000 1.302 20 H CB 0.017 29.769 29.762 -0.018 0.000 1.373 20 H HN 0.173 nan 8.280 nan 0.000 0.497 21 A N 0.806 123.428 122.820 -0.331 0.000 1.883 21 A HA -0.130 3.897 4.320 -0.487 0.000 0.217 21 A C 2.931 180.256 177.584 -0.431 0.000 1.186 21 A CA 1.863 53.630 52.037 -0.451 0.000 0.624 21 A CB -1.038 17.535 19.000 -0.710 0.000 0.822 21 A HN 0.333 nan 8.150 nan 0.000 0.444 22 V N -0.189 119.428 119.914 -0.494 0.000 2.295 22 V HA -0.245 3.583 4.120 -0.487 0.000 0.246 22 V C 2.542 178.467 176.094 -0.282 0.000 1.049 22 V CA 2.091 64.150 62.300 -0.402 0.000 1.024 22 V CB -0.606 30.963 31.823 -0.422 0.000 0.648 22 V HN 0.566 nan 8.190 nan 0.000 0.447 23 L N -1.200 119.800 121.223 -0.372 0.000 2.162 23 L HA 0.011 4.059 4.340 -0.487 0.000 0.205 23 L C 2.000 178.595 176.870 -0.458 0.000 1.086 23 L CA 1.008 55.548 54.840 -0.500 0.000 0.778 23 L CB -0.320 41.208 42.059 -0.885 0.000 0.928 23 L HN 0.438 nan 8.230 nan 0.000 0.446 24 H N -1.702 117.290 119.070 -0.131 0.000 2.923 24 H HA 0.259 4.523 4.556 -0.486 0.000 0.268 24 H C 0.310 175.531 175.328 -0.178 0.000 1.148 24 H CA 0.427 56.355 56.048 -0.200 0.000 1.146 24 H CB 0.620 30.219 29.762 -0.272 0.000 1.607 24 H HN 0.233 nan 8.280 nan 0.000 0.566 25 T N -2.854 111.716 114.554 0.026 0.000 2.864 25 T HA 0.653 4.710 4.350 -0.487 0.000 0.299 25 T C 0.183 175.050 174.700 0.280 0.000 1.166 25 T CA -0.486 61.669 62.100 0.091 0.000 1.007 25 T CB 2.197 71.058 68.868 -0.013 0.000 1.219 25 T HN -0.000 nan 8.240 nan 0.000 0.506 26 A N 0.121 123.113 122.820 0.286 0.000 2.577 26 A HA 0.722 4.750 4.320 -0.487 0.000 0.280 26 A C 1.792 179.605 177.584 0.381 0.000 1.331 26 A CA 0.279 52.519 52.037 0.339 0.000 0.935 26 A CB -0.946 18.241 19.000 0.312 0.000 1.082 26 A HN 1.234 nan 8.150 nan 0.000 0.525 27 A N -0.365 122.585 122.820 0.216 0.000 2.123 27 A HA 0.452 4.480 4.320 -0.487 0.000 0.214 27 A C 0.724 178.396 177.584 0.148 0.000 1.152 27 A CA 0.616 52.762 52.037 0.182 0.000 0.728 27 A CB -0.050 19.079 19.000 0.216 0.000 0.814 27 A HN 0.645 nan 8.150 nan 0.000 0.464 28 I N -1.511 119.108 120.570 0.081 0.000 2.533 28 I HA 0.432 4.310 4.170 -0.487 0.000 0.290 28 I C -1.418 174.805 176.117 0.176 0.000 1.056 28 I CA -0.973 60.334 61.300 0.012 0.000 1.057 28 I CB 1.426 39.301 38.000 -0.208 0.000 1.240 28 I HN 0.207 nan 8.210 nan 0.000 0.423 29 W N 6.531 127.780 121.300 -0.085 0.000 1.889 29 W HA 0.406 4.777 4.660 -0.483 0.000 0.373 29 W C -0.301 176.144 176.519 -0.122 0.000 0.663 29 W CA -0.777 56.494 57.345 -0.123 0.000 2.177 29 W CB -0.830 28.580 29.460 -0.084 0.000 1.819 29 W HN 0.411 nan 8.180 nan 0.000 0.505 30 N N 0.163 118.878 118.700 0.025 0.000 2.292 30 N HA 0.199 4.646 4.740 -0.487 0.000 0.303 30 N C 0.326 175.762 175.510 -0.124 0.000 1.140 30 N CA -0.586 52.444 53.050 -0.033 0.000 0.788 30 N CB 2.240 40.716 38.487 -0.018 0.000 1.361 30 N HN -0.141 nan 8.380 nan 0.000 0.489 31 D N 0.381 120.716 120.400 -0.109 0.000 2.455 31 D HA 0.115 4.462 4.640 -0.487 0.000 0.228 31 D C -0.110 176.127 176.300 -0.106 0.000 1.070 31 D CA 0.662 54.574 54.000 -0.147 0.000 0.881 31 D CB 0.779 41.491 40.800 -0.147 0.000 1.087 31 D HN 0.294 nan 8.370 nan 0.000 0.498 32 R N 0.585 121.052 120.500 -0.056 0.000 2.664 32 R HA 0.446 4.493 4.340 -0.487 0.000 0.286 32 R C 0.041 176.348 176.300 0.013 0.000 0.967 32 R CA -0.439 55.644 56.100 -0.027 0.000 0.933 32 R CB 1.480 31.775 30.300 -0.008 0.000 1.146 32 R HN -0.087 nan 8.270 nan 0.000 0.468 33 T N -1.091 113.470 114.554 0.011 0.000 2.860 33 T HA 0.449 4.507 4.350 -0.487 0.000 0.299 33 T C 0.533 175.280 174.700 0.078 0.000 1.045 33 T CA -0.765 61.368 62.100 0.056 0.000 1.071 33 T CB 0.782 69.666 68.868 0.026 0.000 0.985 33 T HN 0.359 nan 8.240 nan 0.000 0.537 34 V N -1.186 118.787 119.914 0.098 0.000 3.158 34 V HA 0.807 4.634 4.120 -0.487 0.000 0.315 34 V C -0.709 175.391 176.094 0.011 0.000 1.148 34 V CA -1.278 61.038 62.300 0.027 0.000 1.042 34 V CB 1.700 33.488 31.823 -0.058 0.000 1.101 34 V HN 1.073 nan 8.190 nan 0.000 0.448 35 D N -0.802 119.594 120.400 -0.008 0.000 2.440 35 D HA 0.387 4.734 4.640 -0.487 0.000 0.258 35 D C 0.940 177.228 176.300 -0.020 0.000 1.092 35 D CA 0.001 53.998 54.000 -0.004 0.000 1.016 35 D CB 0.851 41.653 40.800 0.003 0.000 1.141 35 D HN 0.490 nan 8.370 nan 0.000 0.552 36 T N -0.650 113.898 114.554 -0.010 0.000 2.759 36 T HA -0.148 3.910 4.350 -0.487 0.000 0.269 36 T C 1.054 175.751 174.700 -0.006 0.000 1.042 36 T CA 1.399 63.490 62.100 -0.015 0.000 1.140 36 T CB -0.329 68.533 68.868 -0.009 0.000 0.864 36 T HN 0.434 nan 8.240 nan 0.000 0.455 37 D N 0.978 121.379 120.400 0.002 0.000 2.149 37 D HA -0.120 4.228 4.640 -0.487 0.000 0.198 37 D C 2.196 178.512 176.300 0.026 0.000 0.990 37 D CA 0.706 54.715 54.000 0.015 0.000 0.839 37 D CB -0.349 40.459 40.800 0.014 0.000 0.948 37 D HN 0.338 nan 8.370 nan 0.000 0.460 38 N N 1.072 119.776 118.700 0.007 0.000 2.120 38 N HA -0.146 4.302 4.740 -0.487 0.000 0.188 38 N C 1.621 177.149 175.510 0.029 0.000 1.024 38 N CA 0.757 53.809 53.050 0.004 0.000 0.852 38 N CB 0.125 38.588 38.487 -0.039 0.000 1.003 38 N HN 0.031 nan 8.380 nan 0.000 0.424 39 R N 0.733 121.227 120.500 -0.010 0.000 2.148 39 R HA 0.076 4.124 4.340 -0.487 0.000 0.223 39 R C 2.326 178.772 176.300 0.244 0.000 1.088 39 R CA 0.064 56.200 56.100 0.061 0.000 0.985 39 R CB -0.783 29.457 30.300 -0.100 0.000 0.880 39 R HN 0.360 nan 8.270 nan 0.000 0.451 40 L N 0.287 121.592 121.223 0.136 0.000 2.017 40 L HA -0.165 3.882 4.340 -0.487 0.000 0.208 40 L C 2.540 179.531 176.870 0.202 0.000 1.073 40 L CA 1.451 56.382 54.840 0.152 0.000 0.745 40 L CB -0.596 41.505 42.059 0.070 0.000 0.894 40 L HN 0.144 nan 8.230 nan 0.000 0.432 41 A N -0.473 122.437 122.820 0.150 0.000 1.865 41 A HA -0.313 3.715 4.320 -0.487 0.000 0.217 41 A C 1.986 179.664 177.584 0.157 0.000 1.191 41 A CA 1.963 54.073 52.037 0.123 0.000 0.623 41 A CB -1.305 17.751 19.000 0.094 0.000 0.826 41 A HN 0.668 nan 8.150 nan 0.000 0.444 42 W N -0.544 120.765 121.300 0.016 0.000 2.338 42 W HA -0.276 4.083 4.660 -0.502 0.000 0.304 42 W C 2.055 178.603 176.519 0.049 0.000 1.212 42 W CA 2.155 59.511 57.345 0.018 0.000 1.264 42 W CB -0.613 28.838 29.460 -0.015 0.000 1.142 42 W HN 0.483 nan 8.180 nan 0.000 0.512 43 Y N 1.702 121.981 120.300 -0.035 0.000 2.145 43 Y HA -0.263 3.995 4.550 -0.487 0.000 0.286 43 Y C 2.407 178.152 175.900 -0.258 0.000 1.145 43 Y CA 2.628 60.560 58.100 -0.278 0.000 1.148 43 Y CB -0.696 37.755 38.460 -0.015 0.000 0.981 43 Y HN -0.078 nan 8.280 nan 0.000 0.507 44 E N 0.585 120.705 120.200 -0.134 0.000 2.051 44 E HA -0.227 3.830 4.350 -0.487 0.000 0.192 44 E C 2.462 178.897 176.600 -0.275 0.000 0.991 44 E CA 1.178 57.452 56.400 -0.209 0.000 0.799 44 E CB -0.834 28.853 29.700 -0.022 0.000 0.748 44 E HN 0.600 nan 8.360 nan 0.000 0.449 45 A N 2.012 124.699 122.820 -0.221 0.000 1.917 45 A HA -0.224 3.803 4.320 -0.487 0.000 0.219 45 A C 2.159 179.542 177.584 -0.336 0.000 1.182 45 A CA 1.482 53.385 52.037 -0.223 0.000 0.633 45 A CB -0.365 18.551 19.000 -0.141 0.000 0.819 45 A HN 0.042 nan 8.150 nan 0.000 0.448 46 R N -0.607 119.599 120.500 -0.491 0.000 2.073 46 R HA -0.110 3.937 4.340 -0.487 0.000 0.234 46 R C 2.276 178.305 176.300 -0.452 0.000 1.134 46 R CA 1.446 57.245 56.100 -0.503 0.000 0.952 46 R CB -0.745 29.151 30.300 -0.674 0.000 0.850 46 R HN 0.622 nan 8.270 nan 0.000 0.433 47 Q N 0.558 120.037 119.800 -0.535 0.000 2.096 47 Q HA -0.119 3.928 4.340 -0.487 0.000 0.204 47 Q C 2.175 177.990 176.000 -0.310 0.000 0.982 47 Q CA 1.123 56.662 55.803 -0.441 0.000 0.850 47 Q CB -0.441 27.992 28.738 -0.509 0.000 0.901 47 Q HN 0.169 nan 8.270 nan 0.000 0.422 48 L N 0.116 121.166 121.223 -0.288 0.000 2.083 48 L HA -0.133 3.914 4.340 -0.487 0.000 0.209 48 L C 2.240 178.958 176.870 -0.252 0.000 1.083 48 L CA 1.356 56.063 54.840 -0.222 0.000 0.752 48 L CB -0.929 41.020 42.059 -0.184 0.000 0.899 48 L HN 0.174 nan 8.230 nan 0.000 0.433 49 L N -0.964 120.042 121.223 -0.362 0.000 2.552 49 L HA 0.111 4.159 4.340 -0.487 0.000 0.227 49 L C 1.498 178.074 176.870 -0.490 0.000 1.146 49 L CA 0.602 55.118 54.840 -0.540 0.000 0.858 49 L CB -0.588 40.910 42.059 -0.935 0.000 0.969 49 L HN 0.531 nan 8.230 nan 0.000 0.451 50 G N -1.131 107.498 108.800 -0.286 0.000 2.153 50 G HA2 -0.294 3.374 3.960 -0.487 0.000 0.252 50 G HA3 -0.294 3.374 3.960 -0.487 0.000 0.252 50 G C -0.080 174.870 174.900 0.083 0.000 0.994 50 G CA -0.246 44.792 45.100 -0.104 0.000 0.698 50 G HN 0.156 nan 8.290 nan 0.000 0.521 51 Y N 0.686 120.872 120.300 -0.190 0.000 2.320 51 Y HA 0.539 4.791 4.550 -0.498 0.000 0.324 51 Y C -1.546 174.121 175.900 -0.388 0.000 1.190 51 Y CA -3.392 54.506 58.100 -0.337 0.000 1.215 51 Y CB 1.018 39.249 38.460 -0.383 0.000 1.221 51 Y HN 0.039 nan 8.280 nan 0.000 0.486 52 P HA 0.264 nan 4.420 nan 0.000 0.284 52 P C -1.061 176.207 177.300 -0.052 0.000 1.253 52 P CA -0.289 62.783 63.100 -0.047 0.000 0.800 52 P CB 1.792 33.537 31.700 0.075 0.000 0.961 53 V N 4.341 124.331 119.914 0.127 0.000 2.407 53 V HA 0.338 4.165 4.120 -0.487 0.000 0.291 53 V C 0.355 176.624 176.094 0.291 0.000 1.018 53 V CA -0.525 61.906 62.300 0.218 0.000 0.842 53 V CB 1.206 33.176 31.823 0.244 0.000 0.996 53 V HN 0.397 nan 8.190 nan 0.000 0.426 54 L N 5.499 126.857 121.223 0.224 0.000 2.331 54 L HA 0.842 4.889 4.340 -0.487 0.000 0.275 54 L C -0.277 176.703 176.870 0.183 0.000 1.022 54 L CA -1.002 53.904 54.840 0.109 0.000 0.812 54 L CB 2.069 44.120 42.059 -0.013 0.000 1.257 54 L HN 0.568 nan 8.230 nan 0.000 0.435 55 V N -1.327 118.656 119.914 0.116 0.000 2.823 55 V HA 0.712 4.540 4.120 -0.487 0.000 0.312 55 V C -0.038 176.088 176.094 0.054 0.000 1.072 55 V CA -0.697 61.681 62.300 0.130 0.000 0.937 55 V CB 1.649 33.543 31.823 0.118 0.000 1.013 55 V HN 0.811 nan 8.190 nan 0.000 0.430 56 S N 2.086 117.816 115.700 0.050 0.000 2.554 56 S HA 0.727 4.904 4.470 -0.487 0.000 0.278 56 S C -0.449 174.136 174.600 -0.024 0.000 1.242 56 S CA -0.510 57.690 58.200 0.001 0.000 1.051 56 S CB 1.526 64.720 63.200 -0.009 0.000 0.986 56 S HN 1.048 nan 8.310 nan 0.000 0.502 57 E N 0.318 120.492 120.200 -0.042 0.000 2.314 57 E HA 0.422 4.479 4.350 -0.487 0.000 0.272 57 E C -1.667 174.892 176.600 -0.069 0.000 0.884 57 E CA -0.453 55.912 56.400 -0.058 0.000 0.753 57 E CB 1.804 31.486 29.700 -0.029 0.000 1.213 57 E HN 0.821 nan 8.360 nan 0.000 0.432 58 E N 3.493 123.638 120.200 -0.090 0.000 2.287 58 E HA 0.173 4.231 4.350 -0.487 0.000 0.274 58 E C -0.974 175.596 176.600 -0.050 0.000 0.896 58 E CA -0.499 55.861 56.400 -0.067 0.000 0.788 58 E CB 0.829 30.480 29.700 -0.082 0.000 1.244 58 E HN 0.623 nan 8.360 nan 0.000 0.408 59 N N 3.242 121.926 118.700 -0.026 0.000 2.727 59 N HA -0.241 4.207 4.740 -0.487 0.000 0.249 59 N C 0.537 176.035 175.510 -0.020 0.000 1.048 59 N CA 2.051 55.091 53.050 -0.016 0.000 0.714 59 N CB -1.204 37.279 38.487 -0.007 0.000 0.959 59 N HN 0.984 nan 8.380 nan 0.000 0.544 60 G N -2.967 105.818 108.800 -0.024 0.000 2.184 60 G HA2 -0.297 3.370 3.960 -0.487 0.000 0.264 60 G HA3 -0.297 3.370 3.960 -0.487 0.000 0.264 60 G C 0.059 174.939 174.900 -0.032 0.000 0.975 60 G CA 0.474 45.561 45.100 -0.022 0.000 0.642 60 G HN 0.712 nan 8.290 nan 0.000 0.536 61 V N 1.135 121.015 119.914 -0.056 0.000 2.427 61 V HA 0.519 4.346 4.120 -0.487 0.000 0.286 61 V C 0.924 176.948 176.094 -0.117 0.000 1.034 61 V CA -0.823 61.428 62.300 -0.081 0.000 0.893 61 V CB 1.902 33.667 31.823 -0.097 0.000 0.982 61 V HN 0.209 nan 8.190 nan 0.000 0.452 62 V N 5.126 124.994 119.914 -0.076 0.000 2.446 62 V HA 0.097 3.925 4.120 -0.487 0.000 0.276 62 V C 1.424 177.453 176.094 -0.107 0.000 1.030 62 V CA 0.823 63.095 62.300 -0.046 0.000 1.033 62 V CB 0.913 32.754 31.823 0.030 0.000 0.993 62 V HN 1.134 nan 8.190 nan 0.000 0.477 63 T N 0.944 115.398 114.554 -0.167 0.000 3.040 63 T HA 0.478 4.536 4.350 -0.487 0.000 0.250 63 T C 0.654 175.378 174.700 0.040 0.000 1.058 63 T CA 0.386 62.312 62.100 -0.290 0.000 0.988 63 T CB 0.529 69.084 68.868 -0.521 0.000 0.993 63 T HN 1.007 nan 8.240 nan 0.000 0.519 64 G N 0.430 109.301 108.800 0.117 0.000 2.466 64 G HA2 0.512 4.179 3.960 -0.487 0.000 0.291 64 G HA3 0.512 4.179 3.960 -0.487 0.000 0.291 64 G C -2.081 172.986 174.900 0.279 0.000 1.460 64 G CA -0.860 44.356 45.100 0.195 0.000 0.791 64 G HN 0.555 nan 8.290 nan 0.000 0.505 65 Y N -1.657 118.734 120.300 0.153 0.000 2.625 65 Y HA 0.900 5.156 4.550 -0.490 0.000 0.338 65 Y C -0.511 175.478 175.900 0.148 0.000 1.123 65 Y CA -1.160 57.037 58.100 0.162 0.000 1.046 65 Y CB 1.498 40.094 38.460 0.227 0.000 1.299 65 Y HN 1.551 nan 8.280 nan 0.000 0.464 66 A N 1.608 124.561 122.820 0.223 0.000 2.549 66 A HA 0.842 4.869 4.320 -0.487 0.000 0.297 66 A C -1.220 176.530 177.584 0.278 0.000 1.061 66 A CA -0.125 51.965 52.037 0.088 0.000 0.690 66 A CB 1.764 20.764 19.000 0.000 0.000 1.287 66 A HN 1.185 nan 8.150 nan 0.000 0.402 67 S N -0.419 115.446 115.700 0.274 0.000 2.656 67 S HA 0.897 5.075 4.470 -0.487 0.000 0.273 67 S C -1.672 173.091 174.600 0.271 0.000 1.168 67 S CA -0.419 57.932 58.200 0.252 0.000 0.817 67 S CB 1.069 64.554 63.200 0.475 0.000 1.146 67 S HN 1.702 nan 8.310 nan 0.000 0.475 68 F N -0.358 119.709 119.950 0.194 0.000 2.613 68 F HA 0.987 5.217 4.527 -0.496 0.000 0.314 68 F C 0.029 175.916 175.800 0.146 0.000 1.075 68 F CA -0.569 57.516 58.000 0.141 0.000 0.945 68 F CB 1.032 40.055 39.000 0.039 0.000 1.310 68 F HN 0.745 nan 8.300 nan 0.000 0.467 69 G N -0.179 108.926 108.800 0.508 0.000 2.798 69 G HA2 0.435 4.102 3.960 -0.487 0.000 0.286 69 G HA3 0.435 4.102 3.960 -0.487 0.000 0.286 69 G C -1.754 173.389 174.900 0.405 0.000 1.389 69 G CA -1.021 44.377 45.100 0.497 0.000 0.894 69 G HN 0.630 nan 8.290 nan 0.000 0.488 70 D N -0.398 120.258 120.400 0.427 0.000 2.455 70 D HA 0.011 4.359 4.640 -0.487 0.000 0.241 70 D C 0.375 176.833 176.300 0.264 0.000 1.138 70 D CA -0.190 54.000 54.000 0.317 0.000 0.877 70 D CB 1.666 42.633 40.800 0.279 0.000 1.187 70 D HN 0.425 nan 8.370 nan 0.000 0.451 71 W N 4.020 125.329 121.300 0.014 0.000 2.409 71 W HA -0.043 4.531 4.660 -0.144 0.000 0.299 71 W C 0.362 176.780 176.519 -0.168 0.000 1.203 71 W CA 0.895 58.186 57.345 -0.090 0.000 1.298 71 W CB 0.326 29.686 29.460 -0.167 0.000 1.127 71 W HN 0.224 nan 8.180 nan 0.000 0.528 72 R N -1.027 119.301 120.500 -0.286 0.000 2.836 72 R HA 0.236 4.284 4.340 -0.487 0.000 0.269 72 R C 1.123 177.326 176.300 -0.161 0.000 1.010 72 R CA -0.100 55.666 56.100 -0.558 0.000 0.930 72 R CB 1.673 31.176 30.300 -1.328 0.000 1.218 72 R HN -0.301 nan 8.270 nan 0.000 0.473 73 S N 0.381 115.982 115.700 -0.166 0.000 2.414 73 S HA 0.096 4.274 4.470 -0.487 0.000 0.227 73 S C 0.385 175.160 174.600 0.290 0.000 1.022 73 S CA 0.705 58.926 58.200 0.036 0.000 0.958 73 S CB 0.012 63.200 63.200 -0.020 0.000 0.797 73 S HN 0.240 nan 8.310 nan 0.000 0.493 74 F N 3.210 123.259 119.950 0.166 0.000 2.459 74 F HA 0.170 4.451 4.527 -0.410 0.000 0.346 74 F C 1.489 177.384 175.800 0.160 0.000 1.128 74 F CA -1.793 56.321 58.000 0.190 0.000 1.268 74 F CB 0.046 39.193 39.000 0.246 0.000 1.161 74 F HN 0.020 nan 8.300 nan 0.000 0.583 75 D N 2.091 122.606 120.400 0.191 0.000 2.149 75 D HA -0.179 4.169 4.640 -0.487 0.000 0.194 75 D C 2.204 178.503 176.300 -0.003 0.000 1.001 75 D CA 1.673 55.701 54.000 0.047 0.000 0.849 75 D CB -0.479 40.301 40.800 -0.033 0.000 0.939 75 D HN 0.763 nan 8.370 nan 0.000 0.449 76 G N -0.781 107.986 108.800 -0.056 0.000 2.509 76 G HA2 -0.174 3.493 3.960 -0.487 0.000 0.218 76 G HA3 -0.174 3.493 3.960 -0.487 0.000 0.218 76 G C 0.975 175.696 174.900 -0.298 0.000 1.124 76 G CA -0.054 44.913 45.100 -0.223 0.000 0.776 76 G HN 0.253 nan 8.290 nan 0.000 0.547 77 F N 0.367 120.376 119.950 0.098 0.000 2.660 77 F HA 0.214 4.532 4.527 -0.349 0.000 0.302 77 F C 2.356 178.188 175.800 0.054 0.000 1.103 77 F CA -0.357 57.721 58.000 0.129 0.000 1.340 77 F CB 0.390 39.483 39.000 0.155 0.000 1.048 77 F HN 0.082 nan 8.300 nan 0.000 0.551 78 R N -0.529 119.973 120.500 0.004 0.000 2.316 78 R HA -0.114 3.933 4.340 -0.487 0.000 0.202 78 R C 0.256 176.320 176.300 -0.393 0.000 1.029 78 R CA 1.328 57.309 56.100 -0.198 0.000 1.018 78 R CB -0.792 29.287 30.300 -0.369 0.000 0.888 78 R HN 0.356 nan 8.270 nan 0.000 0.471 79 Y N 0.620 121.007 120.300 0.145 0.000 2.555 79 Y HA 0.284 4.546 4.550 -0.481 0.000 0.259 79 Y C 0.038 175.989 175.900 0.087 0.000 1.179 79 Y CA -0.505 57.657 58.100 0.104 0.000 1.230 79 Y CB 1.126 39.638 38.460 0.086 0.000 1.146 79 Y HN -0.099 nan 8.280 nan 0.000 0.526 80 T N 2.289 116.967 114.554 0.207 0.000 2.786 80 T HA 0.516 4.574 4.350 -0.487 0.000 0.283 80 T C -0.325 174.429 174.700 0.090 0.000 0.992 80 T CA -0.647 61.532 62.100 0.131 0.000 0.954 80 T CB 1.191 70.211 68.868 0.253 0.000 0.934 80 T HN 0.038 nan 8.240 nan 0.000 0.440 81 V N 1.021 120.879 119.914 -0.094 0.000 2.919 81 V HA 0.770 4.598 4.120 -0.487 0.000 0.316 81 V C -0.444 175.603 176.094 -0.079 0.000 1.077 81 V CA -1.123 61.114 62.300 -0.105 0.000 0.977 81 V CB 2.072 33.593 31.823 -0.504 0.000 1.039 81 V HN 0.872 nan 8.190 nan 0.000 0.441 82 E N 1.705 121.954 120.200 0.081 0.000 2.187 82 E HA 0.484 4.541 4.350 -0.487 0.000 0.268 82 E C -1.016 175.684 176.600 0.166 0.000 0.896 82 E CA -0.735 55.701 56.400 0.060 0.000 0.766 82 E CB 1.436 31.245 29.700 0.182 0.000 1.142 82 E HN 1.100 nan 8.360 nan 0.000 0.408 83 H N 1.043 120.191 119.070 0.130 0.000 2.488 83 H HA 0.586 4.856 4.556 -0.476 0.000 0.347 83 H C -0.983 174.383 175.328 0.063 0.000 1.174 83 H CA -0.739 55.403 56.048 0.157 0.000 1.307 83 H CB 1.480 31.317 29.762 0.124 0.000 1.517 83 H HN 0.248 nan 8.280 nan 0.000 0.554 84 S N 1.637 117.496 115.700 0.266 0.000 2.672 84 S HA 0.573 4.750 4.470 -0.487 0.000 0.291 84 S C -1.448 172.973 174.600 -0.298 0.000 1.145 84 S CA -0.892 57.262 58.200 -0.077 0.000 1.013 84 S CB 0.849 64.046 63.200 -0.006 0.000 1.017 84 S HN 0.568 nan 8.310 nan 0.000 0.487 85 V N 4.321 123.908 119.914 -0.545 0.000 2.443 85 V HA 0.525 4.352 4.120 -0.487 0.000 0.293 85 V C -1.715 173.963 176.094 -0.694 0.000 1.021 85 V CA -0.538 61.452 62.300 -0.517 0.000 0.848 85 V CB 0.924 32.566 31.823 -0.303 0.000 0.998 85 V HN 0.916 nan 8.190 nan 0.000 0.424 86 Y N 3.161 123.276 120.300 -0.307 0.000 2.361 86 Y HA 0.659 4.913 4.550 -0.494 0.000 0.337 86 Y C -0.079 175.775 175.900 -0.076 0.000 0.965 86 Y CA -1.060 56.922 58.100 -0.197 0.000 1.091 86 Y CB 2.104 40.406 38.460 -0.262 0.000 1.182 86 Y HN 0.358 nan 8.280 nan 0.000 0.450 87 V N 3.423 123.444 119.914 0.178 0.000 2.472 87 V HA 0.186 4.013 4.120 -0.487 0.000 0.290 87 V C 0.213 176.439 176.094 0.220 0.000 1.037 87 V CA -0.931 61.476 62.300 0.178 0.000 0.908 87 V CB 1.148 33.049 31.823 0.130 0.000 0.985 87 V HN 0.736 nan 8.190 nan 0.000 0.454 88 H N 7.802 126.962 119.070 0.150 0.000 2.897 88 H HA 0.102 4.366 4.556 -0.487 0.000 0.347 88 H C -1.624 173.714 175.328 0.016 0.000 1.068 88 H CA -1.365 54.749 56.048 0.109 0.000 1.426 88 H CB 1.902 31.790 29.762 0.210 0.000 1.410 88 H HN 0.373 nan 8.280 nan 0.000 0.597 89 P HA -0.073 nan 4.420 nan 0.000 0.228 89 P C 0.700 178.002 177.300 0.004 0.000 1.151 89 P CA 1.110 64.090 63.100 -0.200 0.000 0.770 89 P CB 0.057 31.408 31.700 -0.582 0.000 0.786 90 A N -0.835 122.120 122.820 0.226 0.000 2.238 90 A HA -0.037 3.991 4.320 -0.487 0.000 0.208 90 A C 1.180 178.451 177.584 -0.522 0.000 1.177 90 A CA 0.563 52.506 52.037 -0.156 0.000 0.804 90 A CB -0.873 17.971 19.000 -0.261 0.000 0.823 90 A HN 0.242 nan 8.150 nan 0.000 0.482 91 H N -1.626 117.500 119.070 0.094 0.000 2.750 91 H HA 0.195 4.458 4.556 -0.488 0.000 0.252 91 H C 0.113 175.469 175.328 0.046 0.000 1.176 91 H CA -0.098 55.978 56.048 0.047 0.000 0.987 91 H CB 0.217 30.000 29.762 0.035 0.000 1.810 91 H HN 0.613 nan 8.280 nan 0.000 0.630 92 Q N -0.174 119.685 119.800 0.099 0.000 2.207 92 Q HA 0.479 4.526 4.340 -0.487 0.000 0.237 92 Q C 1.121 177.149 176.000 0.047 0.000 0.998 92 Q CA 0.475 56.326 55.803 0.079 0.000 0.951 92 Q CB 1.001 29.790 28.738 0.084 0.000 1.213 92 Q HN 0.330 nan 8.270 nan 0.000 0.499 93 G N 0.834 109.657 108.800 0.039 0.000 2.148 93 G HA2 -0.297 3.370 3.960 -0.487 0.000 0.254 93 G HA3 -0.297 3.370 3.960 -0.487 0.000 0.254 93 G C 0.232 175.148 174.900 0.027 0.000 0.981 93 G CA 0.709 45.826 45.100 0.027 0.000 0.670 93 G HN 0.535 nan 8.290 nan 0.000 0.528 94 K N -0.484 119.938 120.400 0.036 0.000 2.387 94 K HA 0.449 4.476 4.320 -0.487 0.000 0.203 94 K C 1.716 178.330 176.600 0.022 0.000 1.030 94 K CA 0.308 56.615 56.287 0.034 0.000 1.099 94 K CB 0.666 33.200 32.500 0.056 0.000 0.863 94 K HN 1.188 nan 8.250 nan 0.000 0.529 95 G N 1.667 110.476 108.800 0.015 0.000 2.153 95 G HA2 -0.292 3.375 3.960 -0.487 0.000 0.252 95 G HA3 -0.292 3.375 3.960 -0.487 0.000 0.252 95 G C 0.695 175.590 174.900 -0.010 0.000 0.994 95 G CA 0.305 45.404 45.100 -0.001 0.000 0.698 95 G HN 0.246 nan 8.290 nan 0.000 0.521 96 L N 0.045 121.270 121.223 0.003 0.000 2.056 96 L HA 0.086 4.133 4.340 -0.487 0.000 0.207 96 L C 3.143 179.995 176.870 -0.031 0.000 1.078 96 L CA 1.607 56.444 54.840 -0.005 0.000 0.749 96 L CB -0.746 41.325 42.059 0.020 0.000 0.901 96 L HN 0.341 nan 8.230 nan 0.000 0.433 97 G N -0.103 108.676 108.800 -0.035 0.000 2.476 97 G HA2 -0.324 3.343 3.960 -0.487 0.000 0.218 97 G HA3 -0.324 3.343 3.960 -0.487 0.000 0.218 97 G C 1.764 176.583 174.900 -0.134 0.000 1.164 97 G CA 0.898 45.949 45.100 -0.082 0.000 0.768 97 G HN 0.256 nan 8.290 nan 0.000 0.560 98 R N 0.454 120.885 120.500 -0.114 0.000 2.075 98 R HA -0.004 4.044 4.340 -0.487 0.000 0.232 98 R C 2.575 178.813 176.300 -0.103 0.000 1.126 98 R CA 1.432 57.453 56.100 -0.133 0.000 0.963 98 R CB -0.210 30.035 30.300 -0.092 0.000 0.858 98 R HN 0.300 nan 8.270 nan 0.000 0.435 99 K N 0.325 120.682 120.400 -0.071 0.000 2.057 99 K HA -0.126 3.901 4.320 -0.487 0.000 0.207 99 K C 2.170 178.730 176.600 -0.066 0.000 1.049 99 K CA 1.360 57.614 56.287 -0.056 0.000 0.931 99 K CB -0.164 32.312 32.500 -0.039 0.000 0.714 99 K HN 0.175 nan 8.250 nan 0.000 0.440 100 L N 0.661 121.839 121.223 -0.075 0.000 2.012 100 L HA -0.228 3.820 4.340 -0.487 0.000 0.210 100 L C 2.438 179.246 176.870 -0.102 0.000 1.073 100 L CA 0.740 55.533 54.840 -0.079 0.000 0.748 100 L CB -0.407 41.605 42.059 -0.078 0.000 0.891 100 L HN 0.184 nan 8.230 nan 0.000 0.431 101 L N -0.317 120.809 121.223 -0.162 0.000 2.046 101 L HA -0.185 3.862 4.340 -0.487 0.000 0.208 101 L C 2.744 179.558 176.870 -0.093 0.000 1.077 101 L CA 2.203 56.916 54.840 -0.212 0.000 0.747 101 L CB -0.593 41.236 42.059 -0.383 0.000 0.896 101 L HN 0.355 nan 8.230 nan 0.000 0.432 102 S N -1.101 114.558 115.700 -0.069 0.000 2.406 102 S HA -0.186 3.991 4.470 -0.487 0.000 0.228 102 S C 2.111 176.702 174.600 -0.015 0.000 1.020 102 S CA 0.792 58.978 58.200 -0.024 0.000 0.965 102 S CB -0.522 62.664 63.200 -0.022 0.000 0.798 102 S HN 0.434 nan 8.310 nan 0.000 0.488 103 R N 1.401 121.882 120.500 -0.032 0.000 2.075 103 R HA 0.127 4.175 4.340 -0.487 0.000 0.232 103 R C 2.110 178.412 176.300 0.005 0.000 1.126 103 R CA 1.119 57.199 56.100 -0.033 0.000 0.963 103 R CB -1.293 28.962 30.300 -0.075 0.000 0.858 103 R HN 0.414 nan 8.270 nan 0.000 0.435 104 L N 0.370 121.607 121.223 0.023 0.000 2.042 104 L HA -0.092 3.956 4.340 -0.487 0.000 0.210 104 L C 2.121 179.095 176.870 0.174 0.000 1.076 104 L CA 1.748 56.661 54.840 0.122 0.000 0.749 104 L CB -0.434 41.694 42.059 0.115 0.000 0.893 104 L HN 0.302 nan 8.230 nan 0.000 0.432 105 I N -0.658 119.967 120.570 0.092 0.000 2.208 105 I HA -0.314 3.563 4.170 -0.487 0.000 0.245 105 I C 2.012 178.159 176.117 0.050 0.000 1.097 105 I CA 1.329 62.663 61.300 0.056 0.000 1.363 105 I CB -0.506 37.513 38.000 0.033 0.000 1.051 105 I HN 0.296 nan 8.210 nan 0.000 0.413 106 D N 0.595 121.028 120.400 0.055 0.000 2.117 106 D HA -0.170 4.178 4.640 -0.487 0.000 0.197 106 D C 2.153 178.516 176.300 0.105 0.000 0.987 106 D CA 1.099 55.133 54.000 0.057 0.000 0.829 106 D CB -0.244 40.580 40.800 0.041 0.000 0.961 106 D HN 0.311 nan 8.370 nan 0.000 0.460 107 E N 0.741 121.038 120.200 0.163 0.000 2.106 107 E HA -0.082 3.976 4.350 -0.487 0.000 0.192 107 E C 2.120 178.913 176.600 0.322 0.000 0.984 107 E CA 0.728 57.282 56.400 0.256 0.000 0.806 107 E CB -0.326 29.549 29.700 0.292 0.000 0.750 107 E HN 0.217 nan 8.360 nan 0.000 0.458 108 A N 1.788 124.786 122.820 0.296 0.000 1.908 108 A HA -0.207 3.820 4.320 -0.487 0.000 0.218 108 A C 2.189 179.781 177.584 0.013 0.000 1.181 108 A CA 1.441 53.490 52.037 0.020 0.000 0.627 108 A CB -0.450 18.366 19.000 -0.307 0.000 0.818 108 A HN 0.114 nan 8.150 nan 0.000 0.445 109 R N -0.784 119.731 120.500 0.026 0.000 2.081 109 R HA -0.097 3.950 4.340 -0.487 0.000 0.235 109 R C 2.336 178.665 176.300 0.049 0.000 1.131 109 R CA 1.485 57.596 56.100 0.018 0.000 0.960 109 R CB -0.329 29.976 30.300 0.007 0.000 0.856 109 R HN 0.491 nan 8.270 nan 0.000 0.436 110 R N -0.235 120.319 120.500 0.089 0.000 2.193 110 R HA -0.077 3.971 4.340 -0.487 0.000 0.229 110 R C 1.787 178.159 176.300 0.119 0.000 1.110 110 R CA 0.956 57.115 56.100 0.099 0.000 0.988 110 R CB -0.129 30.247 30.300 0.126 0.000 0.871 110 R HN 0.226 nan 8.270 nan 0.000 0.458 111 C N -0.205 119.192 119.300 0.161 0.000 2.697 111 C HA 0.254 4.422 4.460 -0.487 0.000 0.267 111 C C 1.447 176.535 174.990 0.163 0.000 1.278 111 C CA 0.247 59.387 59.018 0.203 0.000 1.708 111 C CB -0.577 27.356 27.740 0.321 0.000 1.860 111 C HN 0.784 nan 8.230 nan 0.000 0.589 112 G N 1.449 110.305 108.800 0.094 0.000 2.168 112 G HA2 -0.230 3.438 3.960 -0.487 0.000 0.257 112 G HA3 -0.230 3.438 3.960 -0.487 0.000 0.257 112 G C 0.011 174.960 174.900 0.082 0.000 0.997 112 G CA 0.111 45.244 45.100 0.055 0.000 0.708 112 G HN 0.446 nan 8.290 nan 0.000 0.520 113 K N -0.481 119.959 120.400 0.067 0.000 2.382 113 K HA 0.299 4.327 4.320 -0.487 0.000 0.275 113 K C 0.897 177.530 176.600 0.055 0.000 1.009 113 K CA -0.241 56.081 56.287 0.059 0.000 0.970 113 K CB 0.939 33.337 32.500 -0.169 0.000 0.934 113 K HN 0.458 nan 8.250 nan 0.000 0.479 114 H N 0.366 119.437 119.070 0.002 0.000 2.516 114 H HA 0.222 4.484 4.556 -0.491 0.000 0.284 114 H C 0.049 175.331 175.328 -0.076 0.000 0.999 114 H CA 0.531 56.556 56.048 -0.038 0.000 1.303 114 H CB 0.688 30.445 29.762 -0.010 0.000 1.452 114 H HN 0.222 nan 8.280 nan 0.000 0.530 118 A N 2.166 124.907 122.820 -0.131 0.000 2.318 118 A HA 0.913 4.940 4.320 -0.487 0.000 0.324 118 A C 0.204 177.693 177.584 -0.159 0.000 1.170 118 A CA -0.007 51.796 52.037 -0.391 0.000 0.810 118 A CB 1.585 20.215 19.000 -0.618 0.000 1.198 118 A HN 1.559 nan 8.150 nan 0.000 0.484 119 G N 1.439 110.129 108.800 -0.183 0.000 2.347 119 G HA2 0.574 4.241 3.960 -0.487 0.000 0.314 119 G HA3 0.574 4.241 3.960 -0.487 0.000 0.314 119 G C -0.714 173.962 174.900 -0.374 0.000 1.126 119 G CA -0.293 44.690 45.100 -0.195 0.000 0.929 119 G HN 0.645 nan 8.290 nan 0.000 0.441 120 I N 1.166 121.513 120.570 -0.371 0.000 2.533 120 I HA 0.253 4.131 4.170 -0.487 0.000 0.290 120 I C 0.204 176.219 176.117 -0.169 0.000 1.056 120 I CA -0.832 60.308 61.300 -0.268 0.000 1.057 120 I CB 2.683 40.525 38.000 -0.263 0.000 1.240 120 I HN 0.451 nan 8.210 nan 0.000 0.423 121 E N 3.462 123.658 120.200 -0.007 0.000 2.465 121 E HA 0.025 4.082 4.350 -0.487 0.000 0.260 121 E C 0.530 177.192 176.600 0.103 0.000 0.980 121 E CA 0.087 56.622 56.400 0.226 0.000 0.927 121 E CB 0.860 30.771 29.700 0.353 0.000 0.934 121 E HN 0.659 nan 8.360 nan 0.000 0.459 122 S N 3.466 119.229 115.700 0.105 0.000 2.442 122 S HA -0.165 4.013 4.470 -0.487 0.000 0.236 122 S C 1.309 175.938 174.600 0.048 0.000 1.007 122 S CA 0.930 59.158 58.200 0.047 0.000 0.965 122 S CB 0.027 63.255 63.200 0.047 0.000 0.773 122 S HN 0.475 nan 8.310 nan 0.000 0.504 123 Q N 1.160 121.000 119.800 0.067 0.000 2.451 123 Q HA 0.194 4.241 4.340 -0.487 0.000 0.206 123 Q C 0.535 176.568 176.000 0.054 0.000 0.947 123 Q CA 0.077 55.914 55.803 0.057 0.000 0.937 123 Q CB -0.167 28.606 28.738 0.057 0.000 1.025 123 Q HN 0.201 nan 8.270 nan 0.000 0.511 124 N N 0.682 119.416 118.700 0.057 0.000 2.895 124 N HA 0.122 4.569 4.740 -0.487 0.000 0.277 124 N C 0.331 175.865 175.510 0.040 0.000 1.185 124 N CA 0.092 53.174 53.050 0.052 0.000 1.106 124 N CB 0.342 38.864 38.487 0.058 0.000 1.422 124 N HN 0.214 nan 8.380 nan 0.000 0.521 125 A N 2.594 125.441 122.820 0.045 0.000 1.940 125 A HA -0.118 3.910 4.320 -0.487 0.000 0.219 125 A C 2.173 179.789 177.584 0.054 0.000 1.176 125 A CA 1.749 53.815 52.037 0.049 0.000 0.631 125 A CB -0.608 18.421 19.000 0.049 0.000 0.814 125 A HN 0.594 nan 8.150 nan 0.000 0.446 126 A N -0.844 122.007 122.820 0.051 0.000 1.902 126 A HA -0.117 3.911 4.320 -0.487 0.000 0.217 126 A C 2.496 180.114 177.584 0.057 0.000 1.181 126 A CA 2.197 54.264 52.037 0.051 0.000 0.623 126 A CB -0.967 18.060 19.000 0.045 0.000 0.818 126 A HN 0.573 nan 8.150 nan 0.000 0.443 127 S N -0.513 115.226 115.700 0.065 0.000 2.368 127 S HA -0.100 4.077 4.470 -0.487 0.000 0.224 127 S C 1.906 176.591 174.600 0.142 0.000 1.029 127 S CA 1.296 59.561 58.200 0.109 0.000 0.988 127 S CB -0.552 62.702 63.200 0.090 0.000 0.838 127 S HN 0.478 nan 8.310 nan 0.000 0.462 128 I N 1.166 121.756 120.570 0.033 0.000 2.163 128 I HA -0.198 3.679 4.170 -0.487 0.000 0.243 128 I C 2.815 178.936 176.117 0.007 0.000 1.085 128 I CA 1.563 62.836 61.300 -0.045 0.000 1.347 128 I CB -0.389 37.591 38.000 -0.032 0.000 1.044 128 I HN 0.322 nan 8.210 nan 0.000 0.408 129 R N 1.234 121.794 120.500 0.100 0.000 2.081 129 R HA -0.207 3.841 4.340 -0.487 0.000 0.235 129 R C 2.448 178.813 176.300 0.109 0.000 1.131 129 R CA 1.537 57.726 56.100 0.149 0.000 0.960 129 R CB -0.322 30.040 30.300 0.104 0.000 0.856 129 R HN 0.347 nan 8.270 nan 0.000 0.436 130 L N 0.056 121.307 121.223 0.047 0.000 2.017 130 L HA -0.208 3.840 4.340 -0.487 0.000 0.208 130 L C 1.923 178.735 176.870 -0.098 0.000 1.073 130 L CA 1.892 56.708 54.840 -0.040 0.000 0.745 130 L CB -0.272 41.725 42.059 -0.103 0.000 0.894 130 L HN 0.319 nan 8.230 nan 0.000 0.432 131 H N -1.484 117.509 119.070 -0.129 0.000 2.357 131 H HA -0.147 4.118 4.556 -0.485 0.000 0.301 131 H C 2.243 177.613 175.328 0.070 0.000 1.082 131 H CA 1.781 57.709 56.048 -0.200 0.000 1.342 131 H CB -0.110 29.382 29.762 -0.449 0.000 1.389 131 H HN 0.389 nan 8.280 nan 0.000 0.511 132 H N -0.085 119.100 119.070 0.192 0.000 2.387 132 H HA -0.118 4.147 4.556 -0.485 0.000 0.299 132 H C 2.384 177.784 175.328 0.120 0.000 1.099 132 H CA 1.590 57.731 56.048 0.156 0.000 1.315 132 H CB -0.450 29.371 29.762 0.098 0.000 1.380 132 H HN 0.442 nan 8.280 nan 0.000 0.513 133 S N -0.000 115.824 115.700 0.208 0.000 2.507 133 S HA -0.028 4.149 4.470 -0.487 0.000 0.235 133 S C 1.799 176.462 174.600 0.105 0.000 0.988 133 S CA 0.482 58.753 58.200 0.118 0.000 0.944 133 S CB -0.321 62.919 63.200 0.066 0.000 0.762 133 S HN 0.299 nan 8.310 nan 0.000 0.526 134 L N 0.561 121.880 121.223 0.161 0.000 2.769 134 L HA 0.426 4.474 4.340 -0.487 0.000 0.240 134 L C 1.591 178.574 176.870 0.189 0.000 1.163 134 L CA 0.307 55.254 54.840 0.178 0.000 0.962 134 L CB 0.263 42.455 42.059 0.222 0.000 1.258 134 L HN 0.552 nan 8.230 nan 0.000 0.513 135 G N -0.625 108.288 108.800 0.190 0.000 2.175 135 G HA2 -0.289 3.378 3.960 -0.487 0.000 0.244 135 G HA3 -0.289 3.378 3.960 -0.487 0.000 0.244 135 G C 0.170 175.111 174.900 0.070 0.000 0.982 135 G CA -0.506 44.647 45.100 0.089 0.000 0.641 135 G HN 0.121 nan 8.290 nan 0.000 0.527 136 F N 2.107 122.099 119.950 0.070 0.000 2.506 136 F HA 0.517 4.747 4.527 -0.495 0.000 0.351 136 F C 1.397 177.246 175.800 0.082 0.000 1.136 136 F CA 1.010 59.041 58.000 0.052 0.000 1.298 136 F CB 1.088 40.131 39.000 0.073 0.000 1.145 136 F HN 0.215 nan 8.300 nan 0.000 0.593 137 T N -0.931 113.746 114.554 0.204 0.000 2.907 137 T HA 0.629 4.687 4.350 -0.487 0.000 0.292 137 T C -0.832 173.942 174.700 0.124 0.000 1.043 137 T CA -1.048 61.166 62.100 0.189 0.000 1.003 137 T CB 1.333 70.276 68.868 0.125 0.000 1.084 137 T HN 0.274 nan 8.240 nan 0.000 0.483 138 V N 3.265 123.257 119.914 0.129 0.000 2.479 138 V HA 0.307 4.135 4.120 -0.487 0.000 0.281 138 V C 1.533 177.678 176.094 0.085 0.000 1.031 138 V CA 0.528 62.877 62.300 0.081 0.000 1.038 138 V CB 0.388 32.262 31.823 0.085 0.000 0.981 138 V HN 1.236 nan 8.190 nan 0.000 0.478 139 T N 0.872 115.478 114.554 0.087 0.000 3.043 139 T HA 0.611 4.669 4.350 -0.487 0.000 0.272 139 T C 0.215 174.995 174.700 0.133 0.000 0.990 139 T CA 0.433 62.586 62.100 0.088 0.000 0.897 139 T CB 0.589 69.487 68.868 0.050 0.000 1.111 139 T HN 0.902 nan 8.240 nan 0.000 0.529 140 A N 0.752 123.670 122.820 0.163 0.000 2.520 140 A HA 0.787 4.815 4.320 -0.487 0.000 0.298 140 A C -1.128 176.498 177.584 0.070 0.000 1.051 140 A CA -0.875 51.264 52.037 0.169 0.000 0.690 140 A CB 1.824 21.039 19.000 0.357 0.000 1.281 140 A HN 0.306 nan 8.150 nan 0.000 0.402 144 Q N -0.271 119.519 119.800 -0.017 0.000 2.468 144 Q HA -0.211 3.836 4.340 -0.487 0.000 0.256 144 Q C 0.982 176.939 176.000 -0.073 0.000 0.984 144 Q CA 1.030 56.796 55.803 -0.061 0.000 1.110 144 Q CB -2.155 26.413 28.738 -0.283 0.000 1.527 144 Q HN 0.542 nan 8.270 nan 0.000 0.535 145 V N -4.112 115.815 119.914 0.022 0.000 3.129 145 V HA 0.240 4.067 4.120 -0.487 0.000 0.259 145 V C 0.999 177.182 176.094 0.148 0.000 1.116 145 V CA 1.311 63.651 62.300 0.066 0.000 1.127 145 V CB 0.375 32.252 31.823 0.090 0.000 0.742 145 V HN 0.317 nan 8.190 nan 0.000 0.474 146 G N -1.098 107.751 108.800 0.082 0.000 2.568 146 G HA2 0.623 4.290 3.960 -0.487 0.000 0.313 146 G HA3 0.623 4.290 3.960 -0.487 0.000 0.313 146 G C -1.554 173.237 174.900 -0.183 0.000 1.227 146 G CA -0.401 44.610 45.100 -0.147 0.000 0.979 146 G HN 0.559 nan 8.290 nan 0.000 0.486 147 V N -0.266 119.449 119.914 -0.332 0.000 2.777 147 V HA 0.857 4.684 4.120 -0.487 0.000 0.306 147 V C -1.066 174.719 176.094 -0.515 0.000 1.112 147 V CA -0.761 61.313 62.300 -0.376 0.000 0.917 147 V CB 1.871 33.488 31.823 -0.343 0.000 1.018 147 V HN 0.950 nan 8.190 nan 0.000 0.426 148 K N 4.611 124.674 120.400 -0.561 0.000 2.587 148 K HA 0.526 4.554 4.320 -0.487 0.000 0.276 148 K C -0.883 175.429 176.600 -0.480 0.000 0.956 148 K CA -0.644 55.235 56.287 -0.680 0.000 0.857 148 K CB 1.384 33.311 32.500 -0.956 0.000 1.431 148 K HN 0.595 nan 8.250 nan 0.000 0.420 149 F N 1.144 120.963 119.950 -0.219 0.000 3.100 149 F HA -0.215 4.023 4.527 -0.482 0.000 0.283 149 F C 0.968 176.651 175.800 -0.196 0.000 0.900 149 F CA 1.635 59.527 58.000 -0.180 0.000 1.010 149 F CB -2.083 36.826 39.000 -0.151 0.000 1.029 149 F HN 0.953 nan 8.300 nan 0.000 0.637 150 G N -0.173 108.551 108.800 -0.128 0.000 2.159 150 G HA2 -0.317 3.350 3.960 -0.487 0.000 0.256 150 G HA3 -0.317 3.350 3.960 -0.487 0.000 0.256 150 G C 0.273 175.012 174.900 -0.268 0.000 0.977 150 G CA 0.231 45.216 45.100 -0.192 0.000 0.652 150 G HN 0.971 nan 8.290 nan 0.000 0.531 151 R N -1.214 119.109 120.500 -0.295 0.000 2.744 151 R HA 0.603 4.650 4.340 -0.487 0.000 0.279 151 R C -0.466 175.604 176.300 -0.382 0.000 0.977 151 R CA -1.403 54.516 56.100 -0.300 0.000 0.906 151 R CB 1.127 31.353 30.300 -0.123 0.000 1.197 151 R HN 0.132 nan 8.270 nan 0.000 0.463 152 W N 2.752 123.973 121.300 -0.133 0.000 2.216 152 W HA 0.314 4.678 4.660 -0.494 0.000 0.326 152 W C -0.112 176.281 176.519 -0.210 0.000 1.319 152 W CA -0.592 56.651 57.345 -0.170 0.000 1.213 152 W CB 0.631 30.024 29.460 -0.112 0.000 1.171 152 W HN 0.210 nan 8.180 nan 0.000 0.557 153 L N 3.594 124.778 121.223 -0.065 0.000 2.334 153 L HA 0.391 4.438 4.340 -0.487 0.000 0.276 153 L C -0.421 176.404 176.870 -0.075 0.000 1.014 153 L CA -1.164 53.527 54.840 -0.249 0.000 0.815 153 L CB 1.202 42.725 42.059 -0.893 0.000 1.268 153 L HN 0.271 nan 8.230 nan 0.000 0.428 154 D N 2.515 122.950 120.400 0.059 0.000 2.175 154 D HA 0.493 4.841 4.640 -0.487 0.000 0.248 154 D C -0.730 175.739 176.300 0.283 0.000 1.047 154 D CA -0.279 53.800 54.000 0.132 0.000 0.883 154 D CB 2.574 43.420 40.800 0.077 0.000 1.180 154 D HN 0.071 nan 8.370 nan 0.000 0.438 155 L N 1.324 122.660 121.223 0.189 0.000 2.322 155 L HA 0.431 4.478 4.340 -0.487 0.000 0.281 155 L C -0.523 176.242 176.870 -0.176 0.000 1.014 155 L CA -0.098 54.742 54.840 0.002 0.000 0.815 155 L CB 1.887 43.834 42.059 -0.187 0.000 1.247 155 L HN 0.201 nan 8.230 nan 0.000 0.421 156 T N 5.357 119.779 114.554 -0.220 0.000 2.794 156 T HA 0.523 4.580 4.350 -0.487 0.000 0.280 156 T C -0.238 174.287 174.700 -0.292 0.000 0.987 156 T CA 0.049 62.035 62.100 -0.190 0.000 0.993 156 T CB 0.394 69.199 68.868 -0.105 0.000 0.939 156 T HN 0.329 nan 8.240 nan 0.000 0.449 160 L N 1.186 122.045 121.223 -0.606 0.000 2.439 160 L HA 0.432 4.480 4.340 -0.487 0.000 0.270 160 L C -1.109 175.474 176.870 -0.478 0.000 0.972 160 L CA -0.072 54.320 54.840 -0.746 0.000 0.836 160 L CB 2.164 43.387 42.059 -1.394 0.000 1.255 160 L HN 0.794 nan 8.230 nan 0.000 0.404 161 Q N 3.617 123.195 119.800 -0.371 0.000 2.304 161 Q HA 0.316 4.363 4.340 -0.487 0.000 0.260 161 Q C -0.010 175.793 176.000 -0.328 0.000 0.965 161 Q CA -0.094 55.476 55.803 -0.388 0.000 0.898 161 Q CB 1.071 29.602 28.738 -0.344 0.000 1.196 161 Q HN 0.913 nan 8.270 nan 0.000 0.402 162 L N 2.722 123.748 121.223 -0.327 0.000 2.529 162 L HA 0.206 4.254 4.340 -0.487 0.000 0.223 162 L C -0.159 176.653 176.870 -0.097 0.000 1.113 162 L CA 0.250 54.974 54.840 -0.193 0.000 0.861 162 L CB -0.025 41.937 42.059 -0.161 0.000 1.012 162 L HN 0.744 nan 8.230 nan 0.000 0.461 163 D N -2.989 117.367 120.400 -0.073 0.000 2.671 163 D HA 0.115 4.463 4.640 -0.487 0.000 0.273 163 D C -0.532 175.845 176.300 0.128 0.000 1.264 163 D CA -0.683 53.361 54.000 0.072 0.000 0.788 163 D CB 0.840 41.732 40.800 0.153 0.000 1.324 163 D HN -0.106 nan 8.370 nan 0.000 0.424 164 E N -1.038 119.247 120.200 0.142 0.000 2.685 164 E HA 0.151 4.209 4.350 -0.487 0.000 0.208 164 E C -0.554 176.065 176.600 0.032 0.000 0.996 164 E CA -0.400 56.053 56.400 0.089 0.000 1.054 164 E CB 0.198 29.899 29.700 0.001 0.000 1.075 164 E HN 0.341 nan 8.360 nan 0.000 0.460 165 H N 0.704 119.790 119.070 0.026 0.000 2.603 165 H HA 0.323 4.586 4.556 -0.488 0.000 0.370 165 H C 0.462 175.734 175.328 -0.093 0.000 1.225 165 H CA 0.094 56.120 56.048 -0.037 0.000 1.410 165 H CB 0.758 30.486 29.762 -0.056 0.000 1.495 165 H HN 0.183 nan 8.280 nan 0.000 0.602 166 A N 1.239 124.065 122.820 0.010 0.000 2.448 166 A HA 0.474 4.501 4.320 -0.487 0.000 0.239 166 A C 0.353 177.860 177.584 -0.128 0.000 1.080 166 A CA 0.005 52.007 52.037 -0.059 0.000 0.779 166 A CB -0.345 18.630 19.000 -0.041 0.000 1.026 166 A HN 0.842 nan 8.150 nan 0.000 0.499 167 A N 1.745 124.470 122.820 -0.158 0.000 2.366 167 A HA 0.572 4.600 4.320 -0.487 0.000 0.249 167 A C -1.857 175.645 177.584 -0.137 0.000 1.084 167 A CA -0.981 50.939 52.037 -0.195 0.000 0.794 167 A CB -0.988 17.933 19.000 -0.133 0.000 1.034 167 A HN 0.730 nan 8.150 nan 0.000 0.491 168 P HA 0.185 nan 4.420 nan 0.000 0.269 168 P C -0.692 176.591 177.300 -0.028 0.000 1.217 168 P CA -0.204 62.856 63.100 -0.067 0.000 0.783 168 P CB 0.242 31.937 31.700 -0.009 0.000 0.898 169 D N 0.154 120.544 120.400 -0.017 0.000 2.449 169 D HA 0.227 4.575 4.640 -0.487 0.000 0.236 169 D C 0.792 177.089 176.300 -0.004 0.000 1.149 169 D CA 0.364 54.358 54.000 -0.011 0.000 0.878 169 D CB 0.118 40.913 40.800 -0.008 0.000 1.198 169 D HN 0.501 nan 8.370 nan 0.000 0.446 170 A N 0.000 122.815 122.820 -0.008 0.000 2.254 170 A HA 0.000 4.028 4.320 -0.487 0.000 0.244 170 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 170 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486