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 2d7v_1_A DATA FIRST_RESID 7 DATA SEQUENCE SXSEHSAIVT WKRKDSEAFT DNQYSRAHTW EFDGGSKILA SASPHVVPVP DATA SEQUENCE LSVEANVDPE EAFVAALSSC HXLVFLSIAA KQRYLVESYT DNAVGILGKN DATA SEQUENCE SKGKTSVTKV VLRPQVVFSG TSKPTLQQLE KXHHLAHENC FIANSVETEV DATA SEQUENCE VTEII 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.548 174.600 -0.086 0.000 1.055 7 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 7 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 10 E N 0.678 120.673 120.200 -0.341 0.000 2.221 10 E HA 0.739 5.088 4.350 -0.002 0.000 0.268 10 E C -1.446 174.827 176.600 -0.544 0.000 0.933 10 E CA -0.989 55.242 56.400 -0.280 0.000 0.809 10 E CB 1.223 30.857 29.700 -0.109 0.000 1.190 10 E HN 0.748 nan 8.360 nan 0.000 0.406 11 H N 0.036 119.114 119.070 0.013 0.000 2.782 11 H HA 0.346 4.901 4.556 -0.002 0.000 0.347 11 H C -1.043 174.317 175.328 0.054 0.000 1.038 11 H CA -0.695 55.376 56.048 0.037 0.000 1.255 11 H CB 1.940 31.720 29.762 0.031 0.000 1.623 11 H HN 0.624 nan 8.280 nan 0.000 0.525 12 S N 2.179 117.979 115.700 0.166 0.000 2.568 12 S HA 0.942 5.411 4.470 -0.002 0.000 0.302 12 S C -0.574 174.135 174.600 0.181 0.000 1.082 12 S CA -0.739 57.537 58.200 0.126 0.000 1.009 12 S CB 2.282 65.524 63.200 0.071 0.000 1.069 12 S HN 0.795 nan 8.310 nan 0.000 0.500 13 A N 1.771 124.640 122.820 0.083 0.000 2.455 13 A HA 0.742 5.061 4.320 -0.002 0.000 0.300 13 A C -0.983 176.545 177.584 -0.093 0.000 1.040 13 A CA -0.814 51.205 52.037 -0.030 0.000 0.697 13 A CB 0.830 19.800 19.000 -0.049 0.000 1.265 13 A HN 0.849 nan 8.150 nan 0.000 0.407 14 I N 2.323 122.807 120.570 -0.143 0.000 2.312 14 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 14 I C -0.659 175.426 176.117 -0.052 0.000 1.008 14 I CA -0.674 60.583 61.300 -0.072 0.000 1.226 14 I CB 1.733 39.710 38.000 -0.038 0.000 1.371 14 I HN 0.311 nan 8.210 nan 0.000 0.468 15 V N 5.414 125.331 119.914 0.006 0.000 2.384 15 V HA 0.505 4.624 4.120 -0.002 0.000 0.287 15 V C -0.054 176.141 176.094 0.168 0.000 1.020 15 V CA -0.293 62.085 62.300 0.131 0.000 0.850 15 V CB 1.662 33.524 31.823 0.066 0.000 0.987 15 V HN 0.736 nan 8.190 nan 0.000 0.436 16 T N 4.404 119.109 114.554 0.252 0.000 2.881 16 T HA 0.482 4.831 4.350 -0.002 0.000 0.290 16 T C -1.366 173.530 174.700 0.326 0.000 1.000 16 T CA -0.434 61.795 62.100 0.215 0.000 0.978 16 T CB 1.485 70.428 68.868 0.124 0.000 0.997 16 T HN 0.733 nan 8.240 nan 0.000 0.443 17 W N 3.032 124.378 121.300 0.077 0.000 2.785 17 W HA 0.679 5.338 4.660 -0.002 0.000 0.333 17 W C -1.417 175.113 176.519 0.019 0.000 1.062 17 W CA -0.711 56.683 57.345 0.081 0.000 1.233 17 W CB 1.187 30.668 29.460 0.035 0.000 1.413 17 W HN 0.427 nan 8.180 nan 0.000 0.489 18 K N 4.377 124.315 120.400 -0.771 0.000 2.443 18 K HA 0.336 4.655 4.320 -0.002 0.000 0.252 18 K C -0.468 175.280 176.600 -1.421 0.000 0.933 18 K CA -1.218 54.559 56.287 -0.850 0.000 0.792 18 K CB 2.235 34.491 32.500 -0.407 0.000 1.185 18 K HN 0.475 nan 8.250 nan 0.000 0.425 19 R N 2.751 122.491 120.500 -1.266 0.000 2.538 19 R HA 0.006 4.345 4.340 -0.002 0.000 0.282 19 R C -0.166 175.899 176.300 -0.391 0.000 1.009 19 R CA 0.252 55.881 56.100 -0.785 0.000 1.063 19 R CB 0.490 30.590 30.300 -0.333 0.000 0.945 19 R HN 0.335 nan 8.270 nan 0.000 0.414 20 K N 2.638 122.905 120.400 -0.221 0.000 2.202 20 K HA -0.031 4.288 4.320 -0.002 0.000 0.264 20 K C 0.850 177.417 176.600 -0.054 0.000 1.010 20 K CA -0.095 56.124 56.287 -0.113 0.000 0.940 20 K CB 0.831 33.304 32.500 -0.046 0.000 0.983 20 K HN 0.708 nan 8.250 nan 0.000 0.475 21 D N 0.361 120.734 120.400 -0.045 0.000 2.149 21 D HA -0.176 4.463 4.640 -0.002 0.000 0.198 21 D C 1.085 177.389 176.300 0.007 0.000 0.990 21 D CA 1.671 55.657 54.000 -0.023 0.000 0.839 21 D CB -0.311 40.475 40.800 -0.022 0.000 0.948 21 D HN 0.392 nan 8.370 nan 0.000 0.460 22 S N -1.256 114.456 115.700 0.019 0.000 2.603 22 S HA 0.029 4.498 4.470 -0.002 0.000 0.220 22 S C 0.506 175.149 174.600 0.071 0.000 0.967 22 S CA -0.432 57.791 58.200 0.039 0.000 0.920 22 S CB -0.421 62.800 63.200 0.035 0.000 0.773 22 S HN 0.238 nan 8.310 nan 0.000 0.529 23 E N 0.681 120.938 120.200 0.093 0.000 2.115 23 E HA 0.581 4.930 4.350 -0.002 0.000 0.282 23 E C 0.819 177.534 176.600 0.193 0.000 0.987 23 E CA -0.218 56.284 56.400 0.170 0.000 0.797 23 E CB 1.355 31.202 29.700 0.244 0.000 1.086 23 E HN 0.354 nan 8.360 nan 0.000 0.397 24 A N 4.220 127.154 122.820 0.190 0.000 1.930 24 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 24 A C 1.364 179.127 177.584 0.298 0.000 1.175 24 A CA 1.474 53.622 52.037 0.185 0.000 0.627 24 A CB -0.415 18.664 19.000 0.132 0.000 0.815 24 A HN 0.955 nan 8.150 nan 0.000 0.443 25 F N -1.371 118.676 119.950 0.161 0.000 2.544 25 F HA -0.391 4.136 4.527 0.000 0.000 0.702 25 F C 1.779 177.674 175.800 0.157 0.000 0.487 25 F CA 3.169 61.270 58.000 0.170 0.000 0.774 25 F CB -1.694 37.348 39.000 0.069 0.000 1.639 25 F HN 0.346 nan 8.300 nan 0.000 0.268 26 T N -0.825 113.781 114.554 0.086 0.000 3.051 26 T HA -0.034 4.315 4.350 -0.002 0.000 0.269 26 T C 1.051 175.731 174.700 -0.033 0.000 1.127 26 T CA 1.181 63.267 62.100 -0.024 0.000 1.107 26 T CB -0.677 68.238 68.868 0.078 0.000 0.898 26 T HN 0.684 nan 8.240 nan 0.000 0.517 27 D N 0.446 120.852 120.400 0.010 0.000 2.328 27 D HA 0.051 4.689 4.640 -0.002 0.000 0.226 27 D C 0.818 177.107 176.300 -0.019 0.000 1.066 27 D CA -0.200 53.803 54.000 0.005 0.000 0.861 27 D CB -0.904 39.914 40.800 0.030 0.000 0.912 27 D HN 0.316 nan 8.370 nan 0.000 0.521 28 N N -0.222 118.457 118.700 -0.034 0.000 2.713 28 N HA -0.205 4.534 4.740 -0.002 0.000 0.251 28 N C -0.163 175.237 175.510 -0.184 0.000 1.117 28 N CA 0.885 53.894 53.050 -0.069 0.000 0.770 28 N CB -0.831 37.596 38.487 -0.099 0.000 1.137 28 N HN 0.255 nan 8.380 nan 0.000 0.566 29 Q N -0.507 119.261 119.800 -0.052 0.000 2.189 29 Q HA 0.109 4.448 4.340 -0.002 0.000 0.221 29 Q C -0.302 175.703 176.000 0.009 0.000 0.848 29 Q CA -0.144 55.619 55.803 -0.068 0.000 1.007 29 Q CB -0.113 28.622 28.738 -0.005 0.000 1.116 29 Q HN 0.662 nan 8.270 nan 0.000 0.481 30 Y N -1.350 119.003 120.300 0.089 0.000 2.326 30 Y HA 0.375 4.924 4.550 -0.002 0.000 0.333 30 Y C 0.770 176.805 175.900 0.226 0.000 1.240 30 Y CA -1.052 57.188 58.100 0.233 0.000 1.365 30 Y CB 0.398 39.138 38.460 0.468 0.000 1.289 30 Y HN -0.169 nan 8.280 nan 0.000 0.548 31 S N 1.348 117.274 115.700 0.376 0.000 2.533 31 S HA 0.149 4.617 4.470 -0.002 0.000 0.282 31 S C 0.792 175.693 174.600 0.502 0.000 1.304 31 S CA -0.615 57.759 58.200 0.290 0.000 1.063 31 S CB 0.283 63.627 63.200 0.240 0.000 0.881 31 S HN 0.799 nan 8.310 nan 0.000 0.493 32 R N 2.834 123.514 120.500 0.301 0.000 2.320 32 R HA 0.299 4.638 4.340 -0.002 0.000 0.211 32 R C 0.732 177.334 176.300 0.502 0.000 0.931 32 R CA 0.281 56.606 56.100 0.375 0.000 1.071 32 R CB -0.131 30.266 30.300 0.161 0.000 1.025 32 R HN 0.691 nan 8.270 nan 0.000 0.495 33 A N 1.625 124.676 122.820 0.385 0.000 2.498 33 A HA 0.180 4.499 4.320 -0.002 0.000 0.239 33 A C -0.164 177.678 177.584 0.429 0.000 1.068 33 A CA 0.236 52.433 52.037 0.266 0.000 0.766 33 A CB -0.002 19.068 19.000 0.117 0.000 1.003 33 A HN 0.531 nan 8.150 nan 0.000 0.497 34 H N -0.515 118.649 119.070 0.157 0.000 2.883 34 H HA 0.683 5.238 4.556 -0.002 0.000 0.277 34 H C -1.017 174.351 175.328 0.067 0.000 1.451 34 H CA -0.099 56.059 56.048 0.183 0.000 1.157 34 H CB 0.615 30.607 29.762 0.383 0.000 1.851 34 H HN 0.796 nan 8.280 nan 0.000 0.566 35 T N -1.297 113.353 114.554 0.161 0.000 2.863 35 T HA 0.494 4.843 4.350 -0.002 0.000 0.285 35 T C -1.378 173.495 174.700 0.287 0.000 1.009 35 T CA -0.700 61.432 62.100 0.054 0.000 0.989 35 T CB 1.540 70.439 68.868 0.052 0.000 1.004 35 T HN 0.450 nan 8.240 nan 0.000 0.455 36 W N 1.667 122.908 121.300 -0.099 0.000 2.475 36 W HA 0.630 5.288 4.660 -0.003 0.000 0.317 36 W C 0.103 176.334 176.519 -0.479 0.000 1.046 36 W CA -1.093 56.092 57.345 -0.266 0.000 1.215 36 W CB 0.897 30.217 29.460 -0.233 0.000 1.335 36 W HN 0.927 nan 8.180 nan 0.000 0.471 37 E N 2.572 122.555 120.200 -0.362 0.000 2.210 37 E HA 0.597 4.946 4.350 -0.002 0.000 0.266 37 E C -1.531 174.777 176.600 -0.488 0.000 0.883 37 E CA -0.451 55.750 56.400 -0.331 0.000 0.761 37 E CB 1.268 30.914 29.700 -0.090 0.000 1.156 37 E HN 0.129 nan 8.360 nan 0.000 0.412 38 F N 1.994 122.009 119.950 0.109 0.000 2.575 38 F HA 0.242 4.768 4.527 -0.002 0.000 0.330 38 F C 1.227 177.068 175.800 0.067 0.000 1.056 38 F CA -0.772 57.282 58.000 0.089 0.000 0.964 38 F CB 1.110 40.171 39.000 0.101 0.000 1.258 38 F HN 0.538 nan 8.300 nan 0.000 0.484 39 D N 1.100 121.661 120.400 0.269 0.000 2.126 39 D HA -0.144 4.495 4.640 -0.002 0.000 0.190 39 D C 2.231 178.609 176.300 0.130 0.000 1.001 39 D CA 2.223 56.314 54.000 0.152 0.000 0.841 39 D CB -0.247 40.624 40.800 0.119 0.000 0.949 39 D HN 0.751 nan 8.370 nan 0.000 0.446 40 G N -1.980 106.905 108.800 0.142 0.000 2.653 40 G HA2 0.146 4.105 3.960 -0.002 0.000 0.212 40 G HA3 0.146 4.105 3.960 -0.002 0.000 0.212 40 G C 1.142 176.105 174.900 0.104 0.000 1.138 40 G CA 0.860 46.022 45.100 0.102 0.000 0.782 40 G HN 0.575 nan 8.290 nan 0.000 0.535 41 G N -1.044 107.833 108.800 0.129 0.000 2.259 41 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 41 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 41 G C 0.645 175.620 174.900 0.125 0.000 1.001 41 G CA 0.542 45.705 45.100 0.104 0.000 0.627 41 G HN 1.048 nan 8.290 nan 0.000 0.501 42 S N 0.710 116.517 115.700 0.178 0.000 2.560 42 S HA 0.529 4.998 4.470 -0.002 0.000 0.284 42 S C 0.195 174.935 174.600 0.234 0.000 1.327 42 S CA 0.624 58.947 58.200 0.204 0.000 1.055 42 S CB 0.608 63.952 63.200 0.240 0.000 0.868 42 S HN 0.425 nan 8.310 nan 0.000 0.506 43 K N 3.764 124.257 120.400 0.155 0.000 2.345 43 K HA 0.570 4.888 4.320 -0.002 0.000 0.255 43 K C -0.947 175.714 176.600 0.102 0.000 0.934 43 K CA -0.387 55.961 56.287 0.102 0.000 0.801 43 K CB 1.538 34.066 32.500 0.045 0.000 1.137 43 K HN 0.572 nan 8.250 nan 0.000 0.424 44 I N 4.108 124.736 120.570 0.096 0.000 2.474 44 I HA 0.277 4.446 4.170 -0.002 0.000 0.294 44 I C -0.379 175.632 176.117 -0.176 0.000 1.005 44 I CA -1.003 60.303 61.300 0.011 0.000 1.113 44 I CB 1.509 39.581 38.000 0.120 0.000 1.289 44 I HN 0.390 nan 8.210 nan 0.000 0.436 45 L N 5.662 126.765 121.223 -0.200 0.000 2.361 45 L HA 0.445 4.784 4.340 -0.002 0.000 0.278 45 L C 0.437 177.024 176.870 -0.473 0.000 1.113 45 L CA 0.003 54.680 54.840 -0.272 0.000 0.849 45 L CB 0.860 42.820 42.059 -0.164 0.000 1.155 45 L HN 0.705 nan 8.230 nan 0.000 0.452 46 A N 3.318 125.709 122.820 -0.715 0.000 2.344 46 A HA 0.880 5.199 4.320 -0.002 0.000 0.307 46 A C -0.481 176.733 177.584 -0.616 0.000 1.151 46 A CA -0.412 51.046 52.037 -0.965 0.000 0.842 46 A CB 2.098 20.052 19.000 -1.743 0.000 1.350 46 A HN 0.569 nan 8.150 nan 0.000 0.459 47 S N -1.791 113.732 115.700 -0.295 0.000 2.643 47 S HA 0.668 5.136 4.470 -0.002 0.000 0.270 47 S C -0.362 174.375 174.600 0.229 0.000 1.166 47 S CA 0.071 58.304 58.200 0.055 0.000 0.815 47 S CB 0.900 64.103 63.200 0.005 0.000 1.139 47 S HN 2.169 nan 8.310 nan 0.000 0.472 48 A N 1.554 124.511 122.820 0.228 0.000 2.406 48 A HA 0.590 4.909 4.320 -0.002 0.000 0.243 48 A C 0.563 178.209 177.584 0.104 0.000 1.082 48 A CA 0.214 52.349 52.037 0.164 0.000 0.786 48 A CB 0.004 19.066 19.000 0.103 0.000 1.029 48 A HN 1.160 nan 8.150 nan 0.000 0.495 49 S N 1.313 117.076 115.700 0.105 0.000 2.549 49 S HA 0.301 4.770 4.470 -0.002 0.000 0.283 49 S C -1.374 173.248 174.600 0.038 0.000 1.320 49 S CA -0.999 57.256 58.200 0.091 0.000 1.058 49 S CB 0.442 63.728 63.200 0.142 0.000 0.882 49 S HN 0.494 nan 8.310 nan 0.000 0.498 50 P HA -0.029 nan 4.420 nan 0.000 0.242 50 P C 0.638 177.843 177.300 -0.159 0.000 1.197 50 P CA 0.815 63.853 63.100 -0.104 0.000 0.765 50 P CB -0.116 31.494 31.700 -0.150 0.000 0.936 51 H N -1.206 117.870 119.070 0.009 0.000 2.535 51 H HA 0.105 4.659 4.556 -0.003 0.000 0.273 51 H C 1.617 176.945 175.328 -0.000 0.000 0.983 51 H CA 0.627 56.678 56.048 0.005 0.000 1.238 51 H CB 0.179 29.946 29.762 0.009 0.000 1.412 51 H HN 0.061 nan 8.280 nan 0.000 0.562 52 V N 0.187 120.159 119.914 0.096 0.000 3.455 52 V HA 0.138 4.256 4.120 -0.002 0.000 0.250 52 V C 0.156 176.257 176.094 0.011 0.000 1.230 52 V CA 0.304 62.635 62.300 0.052 0.000 1.105 52 V CB 0.783 32.636 31.823 0.050 0.000 0.850 52 V HN -0.052 nan 8.190 nan 0.000 0.461 53 V N 3.479 123.392 119.914 -0.003 0.000 2.623 53 V HA 0.473 4.592 4.120 -0.002 0.000 0.304 53 V C -2.615 173.454 176.094 -0.042 0.000 1.054 53 V CA -1.676 60.604 62.300 -0.034 0.000 0.882 53 V CB 2.231 34.028 31.823 -0.042 0.000 1.002 53 V HN 0.246 nan 8.190 nan 0.000 0.424 54 P HA 0.156 nan 4.420 nan 0.000 0.271 54 P C -0.176 177.093 177.300 -0.051 0.000 1.216 54 P CA 0.105 63.175 63.100 -0.050 0.000 0.776 54 P CB 0.842 32.515 31.700 -0.046 0.000 0.881 55 V N 5.339 125.223 119.914 -0.050 0.000 2.740 55 V HA 0.030 4.149 4.120 -0.002 0.000 0.303 55 V C -0.583 175.489 176.094 -0.036 0.000 1.054 55 V CA -0.372 61.903 62.300 -0.042 0.000 1.106 55 V CB 0.000 31.796 31.823 -0.045 0.000 0.957 55 V HN 0.659 nan 8.190 nan 0.000 0.486 56 P HA 0.143 nan 4.420 nan 0.000 0.257 56 P C 1.163 178.452 177.300 -0.018 0.000 1.281 56 P CA 0.200 63.288 63.100 -0.021 0.000 0.826 56 P CB 0.363 32.055 31.700 -0.013 0.000 1.237 57 L N -0.043 121.158 121.223 -0.037 0.000 2.017 57 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 57 L C 1.520 178.378 176.870 -0.019 0.000 1.073 57 L CA 1.028 55.837 54.840 -0.051 0.000 0.745 57 L CB -1.099 40.885 42.059 -0.126 0.000 0.894 57 L HN 0.064 nan 8.230 nan 0.000 0.432 58 S N -0.411 115.275 115.700 -0.022 0.000 2.601 58 S HA 0.454 4.922 4.470 -0.002 0.000 0.271 58 S C -0.308 174.291 174.600 -0.001 0.000 1.305 58 S CA -0.838 57.365 58.200 0.004 0.000 1.022 58 S CB 1.879 65.074 63.200 -0.007 0.000 0.940 58 S HN -0.046 nan 8.310 nan 0.000 0.525 59 V N 2.928 122.844 119.914 0.002 0.000 2.378 59 V HA 0.272 4.391 4.120 -0.002 0.000 0.288 59 V C 0.469 176.546 176.094 -0.029 0.000 1.016 59 V CA -0.634 61.658 62.300 -0.014 0.000 0.840 59 V CB 0.799 32.615 31.823 -0.013 0.000 0.994 59 V HN 0.996 nan 8.190 nan 0.000 0.431 60 E N 3.910 124.090 120.200 -0.033 0.000 2.072 60 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 60 E C 2.133 178.710 176.600 -0.038 0.000 0.985 60 E CA 1.379 57.756 56.400 -0.038 0.000 0.801 60 E CB -0.180 29.496 29.700 -0.040 0.000 0.750 60 E HN 0.806 nan 8.360 nan 0.000 0.452 61 A N 0.727 123.524 122.820 -0.038 0.000 2.225 61 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 61 A C 0.443 177.989 177.584 -0.063 0.000 1.164 61 A CA 0.489 52.501 52.037 -0.042 0.000 0.710 61 A CB -0.362 18.616 19.000 -0.037 0.000 0.780 61 A HN 0.086 nan 8.150 nan 0.000 0.473 62 N N -1.322 117.329 118.700 -0.081 0.000 2.466 62 N HA 0.393 5.131 4.740 -0.002 0.000 0.294 62 N C -0.556 174.860 175.510 -0.157 0.000 1.129 62 N CA -0.524 52.442 53.050 -0.139 0.000 0.931 62 N CB 1.579 39.968 38.487 -0.164 0.000 1.193 62 N HN -0.034 nan 8.380 nan 0.000 0.500 63 V N 0.948 120.710 119.914 -0.253 0.000 2.715 63 V HA 0.147 4.266 4.120 -0.002 0.000 0.299 63 V C -0.380 175.583 176.094 -0.217 0.000 1.054 63 V CA -0.012 62.148 62.300 -0.232 0.000 1.077 63 V CB 0.313 31.954 31.823 -0.302 0.000 0.972 63 V HN 0.903 nan 8.190 nan 0.000 0.484 64 D N 5.157 125.560 120.400 0.005 0.000 2.340 64 D HA 0.572 5.210 4.640 -0.002 0.000 0.243 64 D C -2.296 174.224 176.300 0.367 0.000 0.988 64 D CA -1.925 52.167 54.000 0.153 0.000 0.959 64 D CB 1.595 42.477 40.800 0.136 0.000 1.226 64 D HN 0.237 nan 8.370 nan 0.000 0.509 65 P HA -0.147 nan 4.420 nan 0.000 0.215 65 P C 0.757 178.238 177.300 0.302 0.000 1.153 65 P CA 1.285 64.641 63.100 0.426 0.000 0.853 65 P CB 0.168 32.042 31.700 0.289 0.000 0.788 66 E N -0.245 120.084 120.200 0.213 0.000 2.072 66 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 66 E C 2.013 178.760 176.600 0.245 0.000 0.985 66 E CA 1.160 57.665 56.400 0.174 0.000 0.801 66 E CB -0.702 29.062 29.700 0.107 0.000 0.750 66 E HN 0.389 nan 8.360 nan 0.000 0.452 67 E N 0.130 120.462 120.200 0.219 0.000 2.077 67 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 67 E C 2.046 178.779 176.600 0.223 0.000 0.989 67 E CA 0.976 57.491 56.400 0.191 0.000 0.800 67 E CB -0.164 29.625 29.700 0.148 0.000 0.746 67 E HN 0.276 nan 8.360 nan 0.000 0.452 68 A N 0.831 123.832 122.820 0.302 0.000 1.902 68 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 68 A C 1.972 179.716 177.584 0.267 0.000 1.181 68 A CA 1.117 53.352 52.037 0.330 0.000 0.623 68 A CB -0.747 18.584 19.000 0.553 0.000 0.818 68 A HN 0.341 nan 8.150 nan 0.000 0.443 69 F N 0.698 120.728 119.950 0.133 0.000 2.095 69 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 69 F C 2.257 178.100 175.800 0.072 0.000 1.104 69 F CA 2.073 60.124 58.000 0.086 0.000 1.232 69 F CB -0.245 38.802 39.000 0.078 0.000 0.987 69 F HN 0.039 nan 8.300 nan 0.000 0.475 70 V N 0.323 120.367 119.914 0.216 0.000 2.307 70 V HA -0.274 3.845 4.120 -0.002 0.000 0.245 70 V C 2.723 178.827 176.094 0.018 0.000 1.045 70 V CA 1.710 64.065 62.300 0.091 0.000 1.024 70 V CB -1.562 30.343 31.823 0.136 0.000 0.651 70 V HN 0.467 nan 8.190 nan 0.000 0.449 71 A N 0.102 122.956 122.820 0.056 0.000 1.908 71 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 71 A C 2.426 180.007 177.584 -0.005 0.000 1.181 71 A CA 2.219 54.278 52.037 0.036 0.000 0.627 71 A CB -0.800 18.240 19.000 0.066 0.000 0.818 71 A HN 0.573 nan 8.150 nan 0.000 0.445 72 A N -0.441 122.362 122.820 -0.027 0.000 1.877 72 A HA -0.035 4.283 4.320 -0.002 0.000 0.216 72 A C 2.191 179.711 177.584 -0.107 0.000 1.186 72 A CA 1.498 53.492 52.037 -0.071 0.000 0.620 72 A CB -0.608 18.338 19.000 -0.089 0.000 0.822 72 A HN 0.463 nan 8.150 nan 0.000 0.443 73 L N -0.682 120.439 121.223 -0.171 0.000 2.046 73 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 73 L C 2.981 179.833 176.870 -0.031 0.000 1.077 73 L CA 1.634 56.391 54.840 -0.137 0.000 0.747 73 L CB -0.306 41.630 42.059 -0.204 0.000 0.896 73 L HN 0.519 nan 8.230 nan 0.000 0.432 74 S N -1.310 114.374 115.700 -0.027 0.000 2.355 74 S HA -0.211 4.258 4.470 -0.002 0.000 0.222 74 S C 2.297 176.912 174.600 0.025 0.000 1.031 74 S CA 1.683 59.888 58.200 0.008 0.000 0.993 74 S CB -0.183 63.021 63.200 0.007 0.000 0.859 74 S HN 0.435 nan 8.310 nan 0.000 0.453 75 S N -0.221 115.472 115.700 -0.012 0.000 2.368 75 S HA -0.147 4.321 4.470 -0.002 0.000 0.225 75 S C 2.264 176.827 174.600 -0.062 0.000 1.030 75 S CA 1.524 59.698 58.200 -0.044 0.000 0.999 75 S CB -1.157 62.017 63.200 -0.043 0.000 0.844 75 S HN 0.759 nan 8.310 nan 0.000 0.459 76 C N 2.150 121.419 119.300 -0.052 0.000 2.432 76 C HA -0.015 4.444 4.460 -0.002 0.000 0.277 76 C C 1.831 176.775 174.990 -0.077 0.000 1.249 76 C CA 0.635 59.598 59.018 -0.090 0.000 1.725 76 C CB -1.738 25.946 27.740 -0.092 0.000 2.028 76 C HN 0.757 nan 8.230 nan 0.000 0.477 80 V N 0.708 120.522 119.914 -0.166 0.000 2.261 80 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 80 V C 2.073 178.108 176.094 -0.099 0.000 1.047 80 V CA 2.692 64.883 62.300 -0.181 0.000 1.015 80 V CB -0.526 31.137 31.823 -0.266 0.000 0.642 80 V HN 0.409 nan 8.190 nan 0.000 0.446 81 F N 0.469 120.293 119.950 -0.210 0.000 2.063 81 F HA -0.288 4.238 4.527 -0.002 0.000 0.298 81 F C 2.143 177.900 175.800 -0.072 0.000 1.109 81 F CA 2.018 59.941 58.000 -0.127 0.000 1.212 81 F CB -0.283 38.698 39.000 -0.033 0.000 0.973 81 F HN 0.019 nan 8.300 nan 0.000 0.480 82 L N -0.052 121.262 121.223 0.152 0.000 2.042 82 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 82 L C 2.783 179.623 176.870 -0.050 0.000 1.076 82 L CA 1.636 56.518 54.840 0.070 0.000 0.749 82 L CB -1.048 41.025 42.059 0.024 0.000 0.893 82 L HN 0.374 nan 8.230 nan 0.000 0.432 83 S N -0.004 115.651 115.700 -0.076 0.000 2.382 83 S HA -0.164 4.304 4.470 -0.002 0.000 0.228 83 S C 1.912 176.444 174.600 -0.113 0.000 1.027 83 S CA 1.007 59.157 58.200 -0.084 0.000 0.991 83 S CB -0.670 62.479 63.200 -0.085 0.000 0.823 83 S HN 0.371 nan 8.310 nan 0.000 0.469 84 I N 2.191 122.660 120.570 -0.167 0.000 2.252 84 I HA -0.118 4.051 4.170 -0.002 0.000 0.245 84 I C 3.079 179.081 176.117 -0.192 0.000 1.102 84 I CA 1.151 62.336 61.300 -0.191 0.000 1.385 84 I CB -0.632 37.222 38.000 -0.243 0.000 1.064 84 I HN 0.444 nan 8.210 nan 0.000 0.414 85 A N 0.682 123.359 122.820 -0.239 0.000 1.930 85 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 85 A C 2.541 180.120 177.584 -0.008 0.000 1.175 85 A CA 1.651 53.651 52.037 -0.061 0.000 0.627 85 A CB -0.741 18.252 19.000 -0.012 0.000 0.815 85 A HN 0.416 nan 8.150 nan 0.000 0.443 86 A N -0.025 122.774 122.820 -0.034 0.000 1.902 86 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 86 A C 2.114 179.650 177.584 -0.080 0.000 1.181 86 A CA 1.746 53.766 52.037 -0.029 0.000 0.623 86 A CB -0.424 18.562 19.000 -0.023 0.000 0.818 86 A HN 0.502 nan 8.150 nan 0.000 0.443 87 K N -0.610 119.729 120.400 -0.101 0.000 2.147 87 K HA -0.107 4.211 4.320 -0.002 0.000 0.205 87 K C 1.601 178.095 176.600 -0.176 0.000 1.049 87 K CA 1.116 57.333 56.287 -0.116 0.000 0.936 87 K CB -0.105 32.336 32.500 -0.099 0.000 0.722 87 K HN 0.404 nan 8.250 nan 0.000 0.446 88 Q N 0.815 120.458 119.800 -0.262 0.000 2.482 88 Q HA -0.042 4.297 4.340 -0.002 0.000 0.209 88 Q C -0.213 175.396 176.000 -0.651 0.000 0.961 88 Q CA 0.371 55.877 55.803 -0.496 0.000 0.945 88 Q CB -0.164 28.165 28.738 -0.680 0.000 1.012 88 Q HN 0.385 nan 8.270 nan 0.000 0.515 89 R N -1.894 118.400 120.500 -0.343 0.000 3.525 89 R HA -0.204 4.135 4.340 -0.002 0.000 0.276 89 R C -1.219 174.997 176.300 -0.141 0.000 1.116 89 R CA 0.580 56.558 56.100 -0.203 0.000 0.745 89 R CB -3.105 27.103 30.300 -0.153 0.000 1.185 89 R HN -0.002 nan 8.270 nan 0.000 0.454 90 Y N 0.622 120.945 120.300 0.038 0.000 2.320 90 Y HA 0.429 4.977 4.550 -0.002 0.000 0.334 90 Y C 0.703 176.716 175.900 0.187 0.000 1.055 90 Y CA -1.861 56.306 58.100 0.112 0.000 1.143 90 Y CB 1.027 39.564 38.460 0.129 0.000 1.193 90 Y HN 0.196 nan 8.280 nan 0.000 0.477 91 L N 4.880 126.323 121.223 0.367 0.000 2.283 91 L HA 0.419 4.758 4.340 -0.002 0.000 0.287 91 L C -0.771 176.257 176.870 0.262 0.000 1.073 91 L CA -0.276 54.711 54.840 0.245 0.000 0.822 91 L CB 0.084 42.243 42.059 0.168 0.000 1.186 91 L HN 0.409 nan 8.230 nan 0.000 0.436 92 V N 6.344 126.343 119.914 0.141 0.000 2.432 92 V HA 0.269 4.388 4.120 -0.002 0.000 0.275 92 V C 0.965 177.050 176.094 -0.014 0.000 1.043 92 V CA -0.478 61.800 62.300 -0.037 0.000 0.925 92 V CB 1.070 32.879 31.823 -0.024 0.000 0.985 92 V HN 0.751 nan 8.190 nan 0.000 0.466 93 E N 2.466 122.636 120.200 -0.049 0.000 2.086 93 E HA 0.057 4.406 4.350 -0.002 0.000 0.190 93 E C 0.778 177.368 176.600 -0.016 0.000 0.975 93 E CA 0.864 57.256 56.400 -0.014 0.000 0.813 93 E CB 0.475 30.171 29.700 -0.007 0.000 0.768 93 E HN 0.831 nan 8.360 nan 0.000 0.457 94 S N -1.316 114.359 115.700 -0.042 0.000 2.565 94 S HA 0.524 4.992 4.470 -0.002 0.000 0.269 94 S C -1.433 173.176 174.600 0.015 0.000 1.153 94 S CA -0.975 57.223 58.200 -0.002 0.000 0.835 94 S CB 1.599 64.793 63.200 -0.010 0.000 1.122 94 S HN 0.152 nan 8.310 nan 0.000 0.462 95 Y N 0.649 120.897 120.300 -0.087 0.000 2.354 95 Y HA 0.593 5.142 4.550 -0.002 0.000 0.330 95 Y C -1.239 174.614 175.900 -0.079 0.000 1.011 95 Y CA -0.226 57.812 58.100 -0.104 0.000 1.099 95 Y CB 2.086 40.494 38.460 -0.086 0.000 1.179 95 Y HN 0.924 nan 8.280 nan 0.000 0.442 96 T N 5.160 119.651 114.554 -0.105 0.000 2.879 96 T HA 0.216 4.565 4.350 -0.002 0.000 0.290 96 T C -1.853 172.768 174.700 -0.131 0.000 0.993 96 T CA -0.674 61.408 62.100 -0.031 0.000 0.975 96 T CB 1.247 70.081 68.868 -0.056 0.000 0.981 96 T HN 0.537 nan 8.240 nan 0.000 0.439 97 D N 2.342 122.738 120.400 -0.007 0.000 2.492 97 D HA 0.198 4.837 4.640 -0.002 0.000 0.248 97 D C -0.560 175.721 176.300 -0.031 0.000 1.101 97 D CA -0.630 53.342 54.000 -0.046 0.000 0.840 97 D CB 0.949 41.791 40.800 0.070 0.000 1.209 97 D HN 0.301 nan 8.370 nan 0.000 0.524 98 N N 2.718 121.382 118.700 -0.060 0.000 2.767 98 N HA 0.373 5.112 4.740 -0.002 0.000 0.238 98 N C -0.571 174.915 175.510 -0.039 0.000 1.083 98 N CA -0.275 52.752 53.050 -0.038 0.000 0.964 98 N CB 1.385 39.846 38.487 -0.042 0.000 1.252 98 N HN 0.384 nan 8.380 nan 0.000 0.512 99 A N 1.662 124.469 122.820 -0.021 0.000 2.316 99 A HA 0.514 4.833 4.320 -0.002 0.000 0.284 99 A C -0.071 177.512 177.584 -0.001 0.000 1.115 99 A CA -0.517 51.507 52.037 -0.020 0.000 0.812 99 A CB 1.245 20.239 19.000 -0.011 0.000 1.064 99 A HN 0.348 nan 8.150 nan 0.000 0.489 100 V N 1.752 121.665 119.914 -0.002 0.000 2.623 100 V HA 0.734 4.853 4.120 -0.002 0.000 0.304 100 V C 0.225 176.334 176.094 0.025 0.000 1.054 100 V CA 0.350 62.656 62.300 0.011 0.000 0.882 100 V CB 1.675 33.495 31.823 -0.004 0.000 1.002 100 V HN 1.373 nan 8.190 nan 0.000 0.424 101 G N 6.574 115.401 108.800 0.046 0.000 2.400 101 G HA2 0.670 4.629 3.960 -0.002 0.000 0.333 101 G HA3 0.670 4.629 3.960 -0.002 0.000 0.333 101 G C -1.069 173.841 174.900 0.016 0.000 1.143 101 G CA -0.605 44.535 45.100 0.066 0.000 0.914 101 G HN 0.565 nan 8.290 nan 0.000 0.480 102 I N 1.926 122.503 120.570 0.012 0.000 2.362 102 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 102 I C 0.076 176.175 176.117 -0.029 0.000 0.994 102 I CA -0.791 60.495 61.300 -0.024 0.000 1.158 102 I CB 1.411 39.403 38.000 -0.014 0.000 1.315 102 I HN 0.240 nan 8.210 nan 0.000 0.451 103 L N 5.639 126.826 121.223 -0.059 0.000 2.349 103 L HA 0.719 5.058 4.340 -0.002 0.000 0.275 103 L C 0.659 177.503 176.870 -0.043 0.000 1.115 103 L CA 0.077 54.884 54.840 -0.054 0.000 0.820 103 L CB 1.446 43.468 42.059 -0.062 0.000 1.135 103 L HN 0.823 nan 8.230 nan 0.000 0.445 104 G N 2.561 111.341 108.800 -0.033 0.000 2.548 104 G HA2 0.308 4.266 3.960 -0.002 0.000 0.301 104 G HA3 0.308 4.266 3.960 -0.002 0.000 0.301 104 G C -1.712 173.176 174.900 -0.020 0.000 1.349 104 G CA -0.756 44.330 45.100 -0.024 0.000 0.792 104 G HN 0.219 nan 8.290 nan 0.000 0.481 105 K N 1.536 121.927 120.400 -0.014 0.000 2.297 105 K HA 0.222 4.541 4.320 -0.002 0.000 0.286 105 K C 0.418 177.014 176.600 -0.008 0.000 1.053 105 K CA -0.496 55.784 56.287 -0.012 0.000 0.940 105 K CB 1.307 33.801 32.500 -0.009 0.000 1.019 105 K HN 0.722 nan 8.250 nan 0.000 0.475 106 N N 0.170 118.865 118.700 -0.008 0.000 2.328 106 N HA -0.063 4.676 4.740 -0.002 0.000 0.277 106 N C 0.833 176.344 175.510 0.002 0.000 1.286 106 N CA 0.043 53.093 53.050 -0.001 0.000 0.949 106 N CB -0.008 38.478 38.487 -0.001 0.000 1.136 106 N HN 0.389 nan 8.380 nan 0.000 0.550 107 S N -1.444 114.260 115.700 0.006 0.000 2.442 107 S HA -0.087 4.382 4.470 -0.002 0.000 0.236 107 S C 1.059 175.662 174.600 0.004 0.000 1.007 107 S CA 0.720 58.924 58.200 0.006 0.000 0.965 107 S CB -0.417 62.789 63.200 0.010 0.000 0.773 107 S HN 0.622 nan 8.310 nan 0.000 0.504 108 K N 0.713 121.114 120.400 0.003 0.000 2.404 108 K HA 0.276 4.595 4.320 -0.002 0.000 0.194 108 K C 1.125 177.724 176.600 -0.002 0.000 1.023 108 K CA 0.371 56.658 56.287 0.001 0.000 1.094 108 K CB 0.039 32.539 32.500 0.001 0.000 0.841 108 K HN 0.536 nan 8.250 nan 0.000 0.523 109 G N 2.229 111.027 108.800 -0.003 0.000 2.136 109 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.242 109 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.242 109 G C -0.264 174.632 174.900 -0.008 0.000 0.989 109 G CA -0.042 45.055 45.100 -0.005 0.000 0.682 109 G HN 0.182 nan 8.290 nan 0.000 0.522 110 K N 0.774 121.168 120.400 -0.010 0.000 2.130 110 K HA 0.471 4.790 4.320 -0.002 0.000 0.268 110 K C 0.169 176.757 176.600 -0.020 0.000 0.983 110 K CA -0.468 55.810 56.287 -0.015 0.000 0.893 110 K CB 1.202 33.693 32.500 -0.015 0.000 1.066 110 K HN 0.090 nan 8.250 nan 0.000 0.450 111 T N 2.092 116.632 114.554 -0.023 0.000 2.853 111 T HA 0.117 4.466 4.350 -0.002 0.000 0.298 111 T C 0.255 174.928 174.700 -0.045 0.000 0.978 111 T CA 0.028 62.110 62.100 -0.030 0.000 1.152 111 T CB 0.236 69.088 68.868 -0.026 0.000 0.914 111 T HN 0.743 nan 8.240 nan 0.000 0.539 112 S N 1.286 116.954 115.700 -0.053 0.000 2.656 112 S HA 0.527 4.996 4.470 -0.002 0.000 0.273 112 S C -0.795 173.751 174.600 -0.089 0.000 1.168 112 S CA -1.041 57.109 58.200 -0.083 0.000 0.817 112 S CB 0.894 64.053 63.200 -0.068 0.000 1.146 112 S HN 0.329 nan 8.310 nan 0.000 0.475 113 V N 2.867 122.694 119.914 -0.146 0.000 2.370 113 V HA 0.242 4.361 4.120 -0.002 0.000 0.257 113 V C 1.667 177.765 176.094 0.006 0.000 1.064 113 V CA 0.497 62.745 62.300 -0.086 0.000 0.975 113 V CB -0.507 31.212 31.823 -0.174 0.000 1.067 113 V HN 1.133 nan 8.190 nan 0.000 0.485 114 T N 1.182 115.744 114.554 0.014 0.000 3.035 114 T HA 0.136 4.484 4.350 -0.002 0.000 0.259 114 T C 0.615 175.346 174.700 0.051 0.000 1.078 114 T CA 0.283 62.400 62.100 0.028 0.000 1.132 114 T CB 0.447 69.321 68.868 0.011 0.000 0.900 114 T HN 0.462 nan 8.240 nan 0.000 0.480 115 K N 0.465 120.898 120.400 0.055 0.000 2.501 115 K HA 0.602 4.921 4.320 -0.002 0.000 0.252 115 K C -2.193 174.449 176.600 0.070 0.000 0.934 115 K CA -0.718 55.602 56.287 0.055 0.000 0.797 115 K CB 2.899 35.414 32.500 0.025 0.000 1.270 115 K HN -0.020 nan 8.250 nan 0.000 0.431 116 V N 3.684 123.639 119.914 0.069 0.000 2.531 116 V HA 0.373 4.492 4.120 -0.002 0.000 0.301 116 V C -0.712 175.384 176.094 0.004 0.000 1.034 116 V CA -0.905 61.426 62.300 0.053 0.000 0.865 116 V CB 1.898 33.767 31.823 0.076 0.000 0.995 116 V HN 0.501 nan 8.190 nan 0.000 0.424 117 V N 6.504 126.408 119.914 -0.016 0.000 2.347 117 V HA 0.447 4.566 4.120 -0.002 0.000 0.280 117 V C -0.090 175.960 176.094 -0.073 0.000 1.021 117 V CA -0.449 61.820 62.300 -0.050 0.000 0.847 117 V CB 1.404 33.199 31.823 -0.047 0.000 0.990 117 V HN 0.619 nan 8.190 nan 0.000 0.444 118 L N 6.170 127.322 121.223 -0.119 0.000 2.292 118 L HA 0.598 4.937 4.340 -0.002 0.000 0.284 118 L C 0.483 177.236 176.870 -0.195 0.000 1.065 118 L CA -0.408 54.334 54.840 -0.164 0.000 0.806 118 L CB 0.937 42.842 42.059 -0.257 0.000 1.175 118 L HN 0.547 nan 8.230 nan 0.000 0.431 119 R N 3.522 123.915 120.500 -0.178 0.000 2.651 119 R HA 0.286 4.625 4.340 -0.002 0.000 0.282 119 R C -2.567 173.587 176.300 -0.245 0.000 1.565 119 R CA -1.639 54.344 56.100 -0.195 0.000 1.661 119 R CB 0.834 31.054 30.300 -0.133 0.000 1.189 119 R HN 0.339 nan 8.270 nan 0.000 0.621 120 P HA 0.025 nan 4.420 nan 0.000 0.281 120 P C -1.007 176.007 177.300 -0.476 0.000 1.252 120 P CA -0.188 62.603 63.100 -0.515 0.000 0.778 120 P CB 1.117 32.423 31.700 -0.657 0.000 0.895 121 Q N 2.271 121.791 119.800 -0.466 0.000 2.341 121 Q HA 0.456 4.795 4.340 -0.002 0.000 0.268 121 Q C -1.428 174.339 176.000 -0.390 0.000 1.013 121 Q CA -0.763 54.845 55.803 -0.326 0.000 0.798 121 Q CB 1.316 29.936 28.738 -0.195 0.000 1.253 121 Q HN 0.207 nan 8.270 nan 0.000 0.457 122 V N 4.046 123.776 119.914 -0.306 0.000 2.459 122 V HA 0.445 4.563 4.120 -0.002 0.000 0.295 122 V C -0.392 175.557 176.094 -0.241 0.000 1.029 122 V CA -0.778 61.319 62.300 -0.338 0.000 0.874 122 V CB 1.851 33.461 31.823 -0.356 0.000 0.985 122 V HN 0.551 nan 8.190 nan 0.000 0.438 123 V N 5.310 125.066 119.914 -0.264 0.000 2.370 123 V HA 0.498 4.617 4.120 -0.002 0.000 0.283 123 V C -0.501 175.440 176.094 -0.255 0.000 1.023 123 V CA -0.352 61.864 62.300 -0.140 0.000 0.857 123 V CB 1.122 32.906 31.823 -0.065 0.000 0.985 123 V HN 0.638 nan 8.190 nan 0.000 0.443 124 F N 2.815 122.790 119.950 0.041 0.000 2.432 124 F HA 0.727 5.252 4.527 -0.002 0.000 0.329 124 F C 0.819 176.641 175.800 0.038 0.000 1.076 124 F CA -0.103 57.926 58.000 0.048 0.000 1.018 124 F CB 2.112 41.120 39.000 0.015 0.000 1.201 124 F HN 0.592 nan 8.300 nan 0.000 0.489 125 S N 0.184 116.028 115.700 0.240 0.000 2.851 125 S HA 0.941 5.410 4.470 -0.002 0.000 0.317 125 S C -0.119 174.568 174.600 0.144 0.000 1.144 125 S CA -0.464 57.827 58.200 0.151 0.000 0.862 125 S CB 1.132 64.390 63.200 0.096 0.000 1.259 125 S HN 1.623 nan 8.310 nan 0.000 0.564 126 G N 0.329 109.188 108.800 0.098 0.000 2.750 126 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.228 126 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.228 126 G C 0.486 175.432 174.900 0.078 0.000 1.367 126 G CA 0.607 45.758 45.100 0.085 0.000 0.871 126 G HN 2.010 nan 8.290 nan 0.000 0.560 127 T N -3.074 111.521 114.554 0.068 0.000 3.086 127 T HA 0.541 4.890 4.350 -0.002 0.000 0.250 127 T C 1.097 175.831 174.700 0.058 0.000 1.074 127 T CA 1.286 63.417 62.100 0.052 0.000 0.988 127 T CB 0.427 69.318 68.868 0.039 0.000 0.988 127 T HN 1.653 nan 8.240 nan 0.000 0.530 128 S N 1.226 116.981 115.700 0.091 0.000 2.622 128 S HA 0.471 4.940 4.470 -0.002 0.000 0.283 128 S C -0.811 173.878 174.600 0.147 0.000 1.197 128 S CA -0.835 57.442 58.200 0.127 0.000 1.146 128 S CB 0.082 63.374 63.200 0.152 0.000 1.007 128 S HN 0.361 nan 8.310 nan 0.000 0.478 129 K N 4.573 124.963 120.400 -0.016 0.000 2.164 129 K HA 0.564 4.883 4.320 -0.002 0.000 0.258 129 K C -2.459 173.838 176.600 -0.505 0.000 0.951 129 K CA -2.117 54.009 56.287 -0.269 0.000 0.844 129 K CB 1.396 33.802 32.500 -0.155 0.000 1.099 129 K HN 0.432 nan 8.250 nan 0.000 0.435 130 P HA 0.048 nan 4.420 nan 0.000 0.276 130 P C -0.420 176.594 177.300 -0.475 0.000 1.252 130 P CA -0.415 62.143 63.100 -0.903 0.000 0.802 130 P CB 0.648 31.534 31.700 -1.356 0.000 1.035 131 T N -1.854 112.538 114.554 -0.270 0.000 2.847 131 T HA 0.235 4.584 4.350 -0.002 0.000 0.279 131 T C 1.733 176.364 174.700 -0.116 0.000 0.984 131 T CA -0.826 61.184 62.100 -0.150 0.000 0.988 131 T CB 0.126 68.946 68.868 -0.079 0.000 1.040 131 T HN 0.215 nan 8.240 nan 0.000 0.528 132 L N 0.594 121.782 121.223 -0.058 0.000 2.010 132 L HA -0.288 4.051 4.340 -0.002 0.000 0.219 132 L C 3.034 179.908 176.870 0.006 0.000 1.077 132 L CA 2.006 56.839 54.840 -0.012 0.000 0.773 132 L CB -0.926 41.131 42.059 -0.003 0.000 0.892 132 L HN 0.752 nan 8.230 nan 0.000 0.436 133 Q N -0.390 119.407 119.800 -0.004 0.000 2.135 133 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 133 Q C 2.133 178.148 176.000 0.025 0.000 0.981 133 Q CA 1.550 57.360 55.803 0.013 0.000 0.856 133 Q CB -0.300 28.441 28.738 0.005 0.000 0.902 133 Q HN 0.566 nan 8.270 nan 0.000 0.425 134 Q N -0.204 119.592 119.800 -0.006 0.000 2.049 134 Q HA -0.086 4.253 4.340 -0.002 0.000 0.198 134 Q C 2.067 178.084 176.000 0.028 0.000 0.971 134 Q CA 0.907 56.710 55.803 -0.000 0.000 0.833 134 Q CB -0.243 28.464 28.738 -0.050 0.000 0.896 134 Q HN 0.285 nan 8.270 nan 0.000 0.434 135 L N 1.745 122.976 121.223 0.014 0.000 1.990 135 L HA -0.273 4.066 4.340 -0.002 0.000 0.213 135 L C 2.341 179.388 176.870 0.295 0.000 1.072 135 L CA 2.083 57.025 54.840 0.170 0.000 0.755 135 L CB -0.638 41.535 42.059 0.191 0.000 0.889 135 L HN 0.279 nan 8.230 nan 0.000 0.432 136 E N 0.174 120.508 120.200 0.222 0.000 2.097 136 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 136 E C 1.290 178.040 176.600 0.251 0.000 1.000 136 E CA 1.161 57.701 56.400 0.234 0.000 0.804 136 E CB -0.091 29.685 29.700 0.127 0.000 0.740 136 E HN 0.564 nan 8.360 nan 0.000 0.454 140 H N 2.179 121.436 119.070 0.311 0.000 2.357 140 H HA 0.074 4.629 4.556 -0.002 0.000 0.301 140 H C 2.237 177.666 175.328 0.169 0.000 1.082 140 H CA 1.780 57.965 56.048 0.229 0.000 1.342 140 H CB -0.084 29.774 29.762 0.160 0.000 1.389 140 H HN 0.154 nan 8.280 nan 0.000 0.511 141 L N -0.205 121.026 121.223 0.013 0.000 2.046 141 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 141 L C 2.748 179.534 176.870 -0.140 0.000 1.077 141 L CA 1.113 55.889 54.840 -0.106 0.000 0.747 141 L CB -0.796 41.242 42.059 -0.034 0.000 0.896 141 L HN 0.510 nan 8.230 nan 0.000 0.432 142 A N -0.543 122.211 122.820 -0.110 0.000 1.883 142 A HA -0.331 3.988 4.320 -0.002 0.000 0.217 142 A C 2.072 179.461 177.584 -0.324 0.000 1.186 142 A CA 2.169 54.038 52.037 -0.281 0.000 0.624 142 A CB -0.900 17.858 19.000 -0.403 0.000 0.822 142 A HN 0.576 nan 8.150 nan 0.000 0.444 143 H N -0.401 118.537 119.070 -0.220 0.000 2.389 143 H HA -0.022 4.533 4.556 -0.002 0.000 0.299 143 H C 1.909 177.191 175.328 -0.078 0.000 1.081 143 H CA 1.892 57.933 56.048 -0.012 0.000 1.345 143 H CB -0.095 29.768 29.762 0.169 0.000 1.393 143 H HN 0.601 nan 8.280 nan 0.000 0.520 144 E N -0.480 119.572 120.200 -0.247 0.000 2.150 144 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 144 E C 0.747 177.224 176.600 -0.205 0.000 0.985 144 E CA 1.046 57.285 56.400 -0.269 0.000 0.814 144 E CB 0.088 29.623 29.700 -0.275 0.000 0.752 144 E HN 0.618 nan 8.360 nan 0.000 0.466 145 N N -0.532 118.048 118.700 -0.200 0.000 2.238 145 N HA 0.057 4.796 4.740 -0.002 0.000 0.222 145 N C -0.734 174.617 175.510 -0.266 0.000 1.133 145 N CA -0.203 52.745 53.050 -0.170 0.000 0.854 145 N CB 0.732 39.126 38.487 -0.155 0.000 1.041 145 N HN -0.012 nan 8.380 nan 0.000 0.510 146 C N 1.282 120.431 119.300 -0.252 0.000 2.442 146 C HA 0.214 4.673 4.460 -0.002 0.000 0.362 146 C C 1.478 176.402 174.990 -0.110 0.000 1.242 146 C CA -0.610 58.254 59.018 -0.257 0.000 1.741 146 C CB -1.676 25.976 27.740 -0.145 0.000 2.378 146 C HN 0.385 nan 8.230 nan 0.000 0.549 147 F N 4.867 124.766 119.950 -0.085 0.000 2.126 147 F HA -0.104 4.422 4.527 -0.002 0.000 0.299 147 F C 2.037 177.790 175.800 -0.080 0.000 1.096 147 F CA 1.295 59.249 58.000 -0.077 0.000 1.255 147 F CB -0.758 38.197 39.000 -0.075 0.000 0.997 147 F HN 0.503 nan 8.300 nan 0.000 0.479 148 I N 0.241 120.861 120.570 0.084 0.000 2.233 148 I HA -0.178 3.991 4.170 -0.002 0.000 0.243 148 I C 2.659 178.758 176.117 -0.030 0.000 1.093 148 I CA 1.316 62.611 61.300 -0.009 0.000 1.380 148 I CB -2.012 35.936 38.000 -0.087 0.000 1.067 148 I HN 0.071 nan 8.210 nan 0.000 0.413 149 A N 1.279 124.079 122.820 -0.034 0.000 1.940 149 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 149 A C 1.938 179.506 177.584 -0.028 0.000 1.176 149 A CA 1.724 53.745 52.037 -0.028 0.000 0.631 149 A CB -0.738 18.206 19.000 -0.093 0.000 0.814 149 A HN 0.449 nan 8.150 nan 0.000 0.446 150 N N 0.128 118.812 118.700 -0.027 0.000 2.515 150 N HA -0.015 4.724 4.740 -0.002 0.000 0.185 150 N C 1.004 176.530 175.510 0.027 0.000 1.109 150 N CA 1.115 54.163 53.050 -0.003 0.000 0.903 150 N CB -0.008 38.489 38.487 0.017 0.000 0.969 150 N HN 0.455 nan 8.380 nan 0.000 0.450 151 S N -0.429 115.292 115.700 0.036 0.000 2.540 151 S HA 0.120 4.588 4.470 -0.002 0.000 0.218 151 S C 0.819 175.466 174.600 0.079 0.000 0.977 151 S CA -0.472 57.757 58.200 0.049 0.000 0.918 151 S CB 0.494 63.722 63.200 0.047 0.000 0.806 151 S HN 0.186 nan 8.310 nan 0.000 0.496 152 V N -0.815 119.153 119.914 0.090 0.000 3.046 152 V HA 0.551 4.670 4.120 -0.002 0.000 0.316 152 V C 0.236 176.407 176.094 0.128 0.000 1.104 152 V CA -0.884 61.508 62.300 0.152 0.000 1.006 152 V CB 1.872 33.838 31.823 0.238 0.000 1.058 152 V HN 0.055 nan 8.190 nan 0.000 0.440 153 E N 0.360 120.642 120.200 0.137 0.000 2.340 153 E HA 0.090 4.439 4.350 -0.002 0.000 0.194 153 E C 0.310 176.976 176.600 0.111 0.000 0.996 153 E CA 0.497 56.957 56.400 0.100 0.000 0.869 153 E CB 0.109 29.852 29.700 0.072 0.000 0.835 153 E HN 0.865 nan 8.360 nan 0.000 0.493 154 T N 2.474 117.122 114.554 0.157 0.000 2.891 154 T HA -0.122 4.227 4.350 -0.002 0.000 0.296 154 T C 0.191 174.970 174.700 0.131 0.000 1.025 154 T CA 0.506 62.703 62.100 0.162 0.000 1.149 154 T CB 0.427 69.464 68.868 0.281 0.000 1.007 154 T HN 0.128 nan 8.240 nan 0.000 0.528 155 E N 2.749 123.008 120.200 0.098 0.000 2.328 155 E HA 0.191 4.540 4.350 -0.002 0.000 0.265 155 E C -0.899 175.748 176.600 0.078 0.000 1.057 155 E CA -0.390 56.060 56.400 0.082 0.000 0.916 155 E CB 0.381 30.112 29.700 0.052 0.000 0.993 155 E HN 0.333 nan 8.360 nan 0.000 0.446 156 V N 6.420 126.388 119.914 0.091 0.000 2.347 156 V HA 0.216 4.335 4.120 -0.002 0.000 0.280 156 V C 0.022 176.071 176.094 -0.076 0.000 1.021 156 V CA -0.707 61.626 62.300 0.056 0.000 0.847 156 V CB 1.090 33.019 31.823 0.176 0.000 0.990 156 V HN 0.531 nan 8.190 nan 0.000 0.444 157 V N 2.041 121.905 119.914 -0.083 0.000 2.513 157 V HA 0.746 4.864 4.120 -0.002 0.000 0.299 157 V C -0.039 175.964 176.094 -0.153 0.000 1.035 157 V CA -0.253 61.973 62.300 -0.124 0.000 0.889 157 V CB 1.816 33.594 31.823 -0.074 0.000 0.988 157 V HN 0.716 nan 8.190 nan 0.000 0.440 158 T N 4.337 118.785 114.554 -0.178 0.000 2.758 158 T HA 0.456 4.805 4.350 -0.002 0.000 0.285 158 T C -0.373 174.223 174.700 -0.173 0.000 0.981 158 T CA -0.198 61.775 62.100 -0.211 0.000 0.965 158 T CB 0.804 69.542 68.868 -0.217 0.000 0.927 158 T HN 0.886 nan 8.240 nan 0.000 0.448 159 E N 3.084 123.174 120.200 -0.183 0.000 2.073 159 E HA 0.305 4.654 4.350 -0.002 0.000 0.269 159 E C -0.270 176.210 176.600 -0.201 0.000 0.917 159 E CA -0.412 55.897 56.400 -0.151 0.000 0.757 159 E CB 1.049 30.680 29.700 -0.116 0.000 1.111 159 E HN 0.584 nan 8.360 nan 0.000 0.410 160 I N 4.694 125.145 120.570 -0.197 0.000 2.452 160 I HA 0.080 4.248 4.170 -0.002 0.000 0.287 160 I C 0.374 176.404 176.117 -0.146 0.000 1.079 160 I CA -0.185 60.973 61.300 -0.237 0.000 1.387 160 I CB 0.152 38.053 38.000 -0.165 0.000 1.404 160 I HN 0.337 nan 8.210 nan 0.000 0.522 161 I N 0.000 120.473 120.570 -0.162 0.000 2.984 161 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 161 I CA 0.000 61.233 61.300 -0.112 0.000 1.566 161 I CB 0.000 37.925 38.000 -0.126 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494