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 2i6g_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTVRDENYF TEXYGLTRTH SDVLAAAXVV APGRTLDLGC GNGRNSLYLA DATA SEQUENCE ANGYDVTAWD XNPASXANLE RIXAAEGLDN LQTDLVDLNT LTFDGEYDFI DATA SEQUENCE LSTVVXXFLE AQTIPGLIAN XQRCTXPGGY NLIVAAXDTP DFPCTVGFPF DATA SEQUENCE AFXEGELRRY YEGWDXLXYN EDVGELHRTD ENGNRIXLRF ATXLARXTA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.887 174.900 -0.021 0.000 0.946 0 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 3 V N 3.963 123.817 119.914 -0.100 0.000 2.585 3 V HA 0.214 4.333 4.120 -0.002 0.000 0.296 3 V C 1.069 177.049 176.094 -0.190 0.000 1.035 3 V CA -0.031 62.204 62.300 -0.109 0.000 1.084 3 V CB 0.320 32.128 31.823 -0.025 0.000 0.953 3 V HN 0.663 nan 8.190 nan 0.000 0.483 4 R N 3.666 124.004 120.500 -0.269 0.000 3.266 4 R HA 0.196 4.535 4.340 -0.002 0.000 0.224 4 R C -0.370 175.984 176.300 0.090 0.000 1.525 4 R CA -0.357 55.510 56.100 -0.389 0.000 1.364 4 R CB -0.157 29.842 30.300 -0.502 0.000 1.276 4 R HN 0.920 nan 8.270 nan 0.000 0.660 5 D N -0.224 120.306 120.400 0.216 0.000 2.595 5 D HA -0.034 4.605 4.640 -0.002 0.000 0.268 5 D C 1.175 177.806 176.300 0.553 0.000 1.181 5 D CA -0.645 53.621 54.000 0.443 0.000 1.085 5 D CB 0.253 41.231 40.800 0.297 0.000 1.186 5 D HN 0.137 nan 8.370 nan 0.000 0.621 6 E N 0.134 120.574 120.200 0.401 0.000 2.160 6 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 6 E C 0.841 177.563 176.600 0.204 0.000 0.991 6 E CA 1.109 57.643 56.400 0.223 0.000 0.810 6 E CB -0.502 29.186 29.700 -0.020 0.000 0.742 6 E HN 0.364 nan 8.360 nan 0.000 0.466 7 N N 0.159 118.961 118.700 0.170 0.000 2.300 7 N HA -0.108 4.631 4.740 -0.002 0.000 0.179 7 N C 1.670 177.243 175.510 0.105 0.000 1.016 7 N CA 0.991 54.107 53.050 0.110 0.000 0.876 7 N CB -0.540 37.995 38.487 0.080 0.000 0.979 7 N HN 0.287 nan 8.380 nan 0.000 0.432 8 Y N 0.852 121.155 120.300 0.005 0.000 2.114 8 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 8 Y C 1.815 177.623 175.900 -0.153 0.000 1.143 8 Y CA 1.577 59.592 58.100 -0.141 0.000 1.135 8 Y CB -0.593 37.688 38.460 -0.299 0.000 0.980 8 Y HN -0.135 nan 8.280 nan 0.000 0.499 9 F N -0.349 119.666 119.950 0.109 0.000 2.293 9 F HA -0.139 4.387 4.527 -0.002 0.000 0.300 9 F C 2.426 178.249 175.800 0.038 0.000 1.086 9 F CA 1.716 59.776 58.000 0.100 0.000 1.375 9 F CB -0.946 38.204 39.000 0.249 0.000 1.045 9 F HN -0.026 nan 8.300 nan 0.000 0.516 10 T N -0.997 113.655 114.554 0.162 0.000 2.770 10 T HA -0.139 4.210 4.350 -0.002 0.000 0.263 10 T C 1.027 175.715 174.700 -0.020 0.000 1.039 10 T CA 0.622 62.770 62.100 0.080 0.000 1.142 10 T CB -0.212 68.695 68.868 0.065 0.000 0.868 10 T HN 0.242 nan 8.240 nan 0.000 0.435 14 G N 1.590 110.441 108.800 0.086 0.000 2.153 14 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.252 14 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.252 14 G C 0.053 175.000 174.900 0.078 0.000 0.994 14 G CA 0.441 45.576 45.100 0.058 0.000 0.698 14 G HN 0.279 nan 8.290 nan 0.000 0.521 15 L N 0.873 122.166 121.223 0.117 0.000 2.436 15 L HA 0.355 4.694 4.340 -0.002 0.000 0.265 15 L C 1.406 178.319 176.870 0.071 0.000 1.168 15 L CA -0.524 54.370 54.840 0.089 0.000 0.815 15 L CB 0.392 42.511 42.059 0.099 0.000 1.109 15 L HN 0.126 nan 8.230 nan 0.000 0.462 16 T N 1.618 116.202 114.554 0.050 0.000 2.939 16 T HA -0.022 4.327 4.350 -0.002 0.000 0.319 16 T C 0.531 175.251 174.700 0.033 0.000 1.082 16 T CA -0.147 61.975 62.100 0.038 0.000 1.133 16 T CB 0.172 69.065 68.868 0.041 0.000 1.019 16 T HN 0.472 nan 8.240 nan 0.000 0.548 17 R N 1.665 122.171 120.500 0.011 0.000 2.640 17 R HA 0.005 4.344 4.340 -0.002 0.000 0.270 17 R C 0.054 176.333 176.300 -0.035 0.000 1.024 17 R CA -0.029 56.068 56.100 -0.004 0.000 1.085 17 R CB 0.081 30.360 30.300 -0.036 0.000 0.963 17 R HN 0.664 nan 8.270 nan 0.000 0.426 18 T N 4.431 118.956 114.554 -0.049 0.000 2.903 18 T HA -0.153 4.196 4.350 -0.002 0.000 0.299 18 T C 0.300 174.934 174.700 -0.111 0.000 1.041 18 T CA 0.283 62.318 62.100 -0.109 0.000 1.138 18 T CB -0.080 68.610 68.868 -0.297 0.000 1.040 18 T HN 0.463 nan 8.240 nan 0.000 0.524 19 H N 2.525 121.512 119.070 -0.139 0.000 3.034 19 H HA 0.002 4.557 4.556 -0.002 0.000 0.324 19 H C 1.327 176.568 175.328 -0.144 0.000 1.015 19 H CA 0.445 56.417 56.048 -0.127 0.000 1.429 19 H CB 0.650 30.347 29.762 -0.109 0.000 1.429 19 H HN 0.672 nan 8.280 nan 0.000 0.585 20 S N 3.315 118.797 115.700 -0.363 0.000 2.374 20 S HA -0.163 4.306 4.470 -0.002 0.000 0.227 20 S C 1.426 176.011 174.600 -0.025 0.000 1.037 20 S CA 1.494 59.577 58.200 -0.194 0.000 1.024 20 S CB 0.068 63.116 63.200 -0.252 0.000 0.861 20 S HN 0.696 nan 8.310 nan 0.000 0.456 21 D N 0.439 120.954 120.400 0.192 0.000 2.269 21 D HA 0.008 4.647 4.640 -0.002 0.000 0.208 21 D C 1.905 178.260 176.300 0.092 0.000 0.963 21 D CA 0.528 54.615 54.000 0.146 0.000 0.864 21 D CB -0.045 40.852 40.800 0.162 0.000 0.936 21 D HN 0.241 nan 8.370 nan 0.000 0.505 22 V N 1.217 121.193 119.914 0.103 0.000 2.379 22 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 22 V C 2.644 178.731 176.094 -0.012 0.000 1.044 22 V CA 0.897 63.225 62.300 0.047 0.000 1.036 22 V CB -0.330 31.498 31.823 0.009 0.000 0.664 22 V HN 0.167 nan 8.190 nan 0.000 0.453 23 L N 0.244 121.403 121.223 -0.106 0.000 2.046 23 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 23 L C 2.741 179.592 176.870 -0.032 0.000 1.077 23 L CA 1.662 56.418 54.840 -0.140 0.000 0.747 23 L CB -0.823 41.112 42.059 -0.207 0.000 0.896 23 L HN 0.367 nan 8.230 nan 0.000 0.432 24 A N 0.007 122.811 122.820 -0.028 0.000 1.902 24 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 24 A C 2.521 180.088 177.584 -0.029 0.000 1.181 24 A CA 1.662 53.688 52.037 -0.019 0.000 0.623 24 A CB -0.676 18.314 19.000 -0.015 0.000 0.818 24 A HN 0.395 nan 8.150 nan 0.000 0.443 25 A N -0.149 122.652 122.820 -0.031 0.000 1.969 25 A HA 0.391 4.710 4.320 -0.002 0.000 0.218 25 A C 1.712 179.188 177.584 -0.180 0.000 1.169 25 A CA 1.264 53.233 52.037 -0.113 0.000 0.635 25 A CB -1.019 17.947 19.000 -0.057 0.000 0.810 25 A HN 1.030 nan 8.150 nan 0.000 0.445 29 V N 2.876 122.508 119.914 -0.470 0.000 2.368 29 V HA 0.762 4.881 4.120 -0.002 0.000 0.266 29 V C 0.713 176.672 176.094 -0.225 0.000 1.045 29 V CA -0.033 61.891 62.300 -0.628 0.000 0.899 29 V CB 0.869 32.067 31.823 -1.042 0.000 1.006 29 V HN 0.489 nan 8.190 nan 0.000 0.470 30 A N 8.019 130.741 122.820 -0.164 0.000 2.531 30 A HA 0.418 4.737 4.320 -0.002 0.000 0.236 30 A C -2.070 175.330 177.584 -0.305 0.000 1.062 30 A CA -0.836 51.108 52.037 -0.155 0.000 0.760 30 A CB -0.456 18.492 19.000 -0.086 0.000 0.995 30 A HN 0.703 nan 8.150 nan 0.000 0.501 31 P HA 0.273 nan 4.420 nan 0.000 0.260 31 P C 0.539 177.565 177.300 -0.458 0.000 1.172 31 P CA 1.280 63.717 63.100 -1.105 0.000 0.760 31 P CB 0.535 31.783 31.700 -0.752 0.000 0.773 32 G N 2.369 111.014 108.800 -0.258 0.000 2.561 32 G HA2 0.359 4.318 3.960 -0.002 0.000 0.310 32 G HA3 0.359 4.318 3.960 -0.002 0.000 0.310 32 G C -1.299 173.700 174.900 0.165 0.000 1.292 32 G CA -0.970 44.139 45.100 0.015 0.000 0.811 32 G HN 0.292 nan 8.290 nan 0.000 0.482 33 R N 0.426 121.029 120.500 0.171 0.000 2.404 33 R HA 0.459 4.798 4.340 -0.002 0.000 0.315 33 R C -0.593 175.924 176.300 0.361 0.000 1.032 33 R CA 0.437 56.667 56.100 0.216 0.000 0.992 33 R CB 0.359 30.730 30.300 0.119 0.000 0.959 33 R HN 0.332 nan 8.270 nan 0.000 0.428 34 T N 3.895 118.628 114.554 0.298 0.000 2.861 34 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 34 T C -1.184 173.410 174.700 -0.177 0.000 1.003 34 T CA -0.663 61.518 62.100 0.135 0.000 0.977 34 T CB 1.463 70.430 68.868 0.165 0.000 0.996 34 T HN 0.202 nan 8.240 nan 0.000 0.448 35 L N 3.221 124.129 121.223 -0.526 0.000 2.319 35 L HA 0.568 4.907 4.340 -0.002 0.000 0.281 35 L C -0.903 175.556 176.870 -0.685 0.000 1.005 35 L CA -0.497 53.820 54.840 -0.872 0.000 0.828 35 L CB 1.324 42.482 42.059 -1.502 0.000 1.227 35 L HN 0.473 nan 8.230 nan 0.000 0.415 36 D N 4.726 124.774 120.400 -0.587 0.000 2.456 36 D HA 0.169 4.808 4.640 -0.002 0.000 0.219 36 D C -0.861 175.207 176.300 -0.386 0.000 1.126 36 D CA -0.226 53.513 54.000 -0.435 0.000 0.890 36 D CB 0.706 41.312 40.800 -0.324 0.000 1.025 36 D HN 0.441 nan 8.370 nan 0.000 0.511 37 L N 3.983 125.005 121.223 -0.335 0.000 2.328 37 L HA 0.468 4.807 4.340 -0.002 0.000 0.280 37 L C 0.752 177.569 176.870 -0.089 0.000 1.111 37 L CA 0.283 54.997 54.840 -0.209 0.000 0.909 37 L CB 0.236 42.175 42.059 -0.200 0.000 1.277 37 L HN 0.589 nan 8.230 nan 0.000 0.433 38 G N 3.022 111.801 108.800 -0.035 0.000 2.842 38 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.242 38 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.242 38 G C 0.698 175.572 174.900 -0.043 0.000 1.135 38 G CA -0.075 45.019 45.100 -0.011 0.000 1.048 38 G HN 1.074 nan 8.290 nan 0.000 0.530 39 C N -0.073 119.195 119.300 -0.053 0.000 2.491 39 C HA 0.532 4.991 4.460 -0.002 0.000 0.277 39 C C 2.633 177.589 174.990 -0.057 0.000 1.455 39 C CA 0.700 59.671 59.018 -0.079 0.000 1.758 39 C CB -1.297 26.388 27.740 -0.092 0.000 1.745 39 C HN 2.518 nan 8.230 nan 0.000 0.558 40 G N 2.904 111.681 108.800 -0.039 0.000 2.596 40 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.304 40 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.304 40 G C 0.503 175.376 174.900 -0.045 0.000 1.189 40 G CA 1.056 46.133 45.100 -0.039 0.000 0.986 40 G HN 0.944 nan 8.290 nan 0.000 0.548 41 N N 2.255 120.930 118.700 -0.043 0.000 2.398 41 N HA 0.407 5.146 4.740 -0.002 0.000 0.188 41 N C 1.666 177.137 175.510 -0.065 0.000 1.122 41 N CA 1.421 54.442 53.050 -0.048 0.000 0.866 41 N CB 0.173 38.639 38.487 -0.035 0.000 0.970 41 N HN 2.367 nan 8.380 nan 0.000 0.462 42 G N 1.311 110.066 108.800 -0.074 0.000 2.143 42 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.249 42 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.249 42 G C 1.059 175.876 174.900 -0.138 0.000 0.981 42 G CA 0.436 45.474 45.100 -0.105 0.000 0.665 42 G HN 0.666 nan 8.290 nan 0.000 0.528 43 R N -0.036 120.400 120.500 -0.106 0.000 2.096 43 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 43 R C 1.921 178.146 176.300 -0.125 0.000 1.127 43 R CA 1.649 57.678 56.100 -0.117 0.000 0.968 43 R CB -0.545 29.733 30.300 -0.037 0.000 0.861 43 R HN 0.357 nan 8.270 nan 0.000 0.440 44 N N 0.716 119.363 118.700 -0.088 0.000 2.270 44 N HA -0.050 4.689 4.740 -0.002 0.000 0.181 44 N C 1.709 177.170 175.510 -0.082 0.000 1.016 44 N CA 1.433 54.446 53.050 -0.062 0.000 0.870 44 N CB -0.145 38.297 38.487 -0.075 0.000 0.979 44 N HN 0.247 nan 8.380 nan 0.000 0.431 45 S N 1.244 116.861 115.700 -0.139 0.000 2.368 45 S HA 0.070 4.539 4.470 -0.002 0.000 0.224 45 S C 2.137 176.629 174.600 -0.180 0.000 1.029 45 S CA 0.505 58.612 58.200 -0.154 0.000 0.988 45 S CB -0.143 62.965 63.200 -0.154 0.000 0.838 45 S HN 0.216 nan 8.310 nan 0.000 0.462 46 L N -0.113 120.937 121.223 -0.289 0.000 2.017 46 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 46 L C 2.349 178.906 176.870 -0.521 0.000 1.073 46 L CA 1.776 56.300 54.840 -0.526 0.000 0.745 46 L CB -0.690 40.798 42.059 -0.952 0.000 0.894 46 L HN 0.341 nan 8.230 nan 0.000 0.432 47 Y N 0.746 120.750 120.300 -0.493 0.000 2.128 47 Y HA -0.282 4.266 4.550 -0.002 0.000 0.284 47 Y C 2.340 178.219 175.900 -0.035 0.000 1.154 47 Y CA 1.695 59.714 58.100 -0.135 0.000 1.149 47 Y CB -0.268 38.158 38.460 -0.057 0.000 0.976 47 Y HN -0.010 nan 8.280 nan 0.000 0.505 48 L N -0.365 120.776 121.223 -0.137 0.000 2.056 48 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 48 L C 2.800 179.651 176.870 -0.032 0.000 1.078 48 L CA 1.143 55.841 54.840 -0.236 0.000 0.749 48 L CB -1.005 40.876 42.059 -0.296 0.000 0.901 48 L HN 0.339 nan 8.230 nan 0.000 0.433 49 A N -0.007 122.794 122.820 -0.032 0.000 1.969 49 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 49 A C 2.425 180.032 177.584 0.038 0.000 1.169 49 A CA 1.548 53.602 52.037 0.027 0.000 0.635 49 A CB -0.580 18.418 19.000 -0.003 0.000 0.810 49 A HN 0.392 nan 8.150 nan 0.000 0.445 50 A N -0.604 122.234 122.820 0.029 0.000 2.168 50 A HA -0.006 4.313 4.320 -0.002 0.000 0.215 50 A C 1.289 178.867 177.584 -0.009 0.000 1.152 50 A CA 0.853 52.935 52.037 0.075 0.000 0.716 50 A CB -0.265 18.897 19.000 0.270 0.000 0.794 50 A HN 0.535 nan 8.150 nan 0.000 0.465 51 N N -0.723 117.942 118.700 -0.059 0.000 2.389 51 N HA 0.264 5.003 4.740 -0.002 0.000 0.260 51 N C 0.758 176.310 175.510 0.070 0.000 1.191 51 N CA 0.681 53.703 53.050 -0.046 0.000 0.885 51 N CB 0.881 39.238 38.487 -0.217 0.000 1.162 51 N HN 0.521 nan 8.380 nan 0.000 0.512 52 G N 0.470 109.301 108.800 0.052 0.000 2.175 52 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.244 52 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.244 52 G C -0.392 174.467 174.900 -0.068 0.000 0.982 52 G CA -0.196 44.886 45.100 -0.030 0.000 0.641 52 G HN 0.318 nan 8.290 nan 0.000 0.527 53 Y N 0.884 121.175 120.300 -0.015 0.000 2.310 53 Y HA 0.546 5.095 4.550 -0.002 0.000 0.326 53 Y C 0.416 176.326 175.900 0.016 0.000 1.151 53 Y CA -1.000 57.113 58.100 0.022 0.000 1.195 53 Y CB 1.162 39.655 38.460 0.055 0.000 1.210 53 Y HN 0.082 nan 8.280 nan 0.000 0.483 54 D N 2.343 122.839 120.400 0.159 0.000 2.428 54 D HA 0.338 4.977 4.640 -0.002 0.000 0.221 54 D C -1.261 175.103 176.300 0.107 0.000 1.123 54 D CA -0.061 53.999 54.000 0.101 0.000 0.869 54 D CB 0.437 41.279 40.800 0.071 0.000 1.032 54 D HN 0.221 nan 8.370 nan 0.000 0.506 55 V N 3.506 123.455 119.914 0.059 0.000 2.483 55 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 55 V C 0.479 176.534 176.094 -0.065 0.000 1.035 55 V CA -0.618 61.676 62.300 -0.011 0.000 0.896 55 V CB 1.971 33.768 31.823 -0.043 0.000 0.986 55 V HN 0.529 nan 8.190 nan 0.000 0.447 56 T N 3.969 118.417 114.554 -0.176 0.000 2.792 56 T HA 0.705 5.054 4.350 -0.002 0.000 0.280 56 T C -0.203 174.206 174.700 -0.486 0.000 0.990 56 T CA -0.301 61.623 62.100 -0.293 0.000 0.960 56 T CB 1.462 70.100 68.868 -0.383 0.000 0.939 56 T HN 0.918 nan 8.240 nan 0.000 0.439 57 A N 3.497 126.129 122.820 -0.314 0.000 2.319 57 A HA 0.717 5.036 4.320 -0.002 0.000 0.310 57 A C -1.481 176.109 177.584 0.009 0.000 1.152 57 A CA -0.776 51.124 52.037 -0.229 0.000 0.783 57 A CB 0.835 19.762 19.000 -0.123 0.000 1.184 57 A HN 0.729 nan 8.150 nan 0.000 0.474 58 W N 1.575 122.784 121.300 -0.152 0.000 2.683 58 W HA 0.681 5.341 4.660 -0.000 0.000 0.329 58 W C -0.493 175.955 176.519 -0.118 0.000 1.037 58 W CA -0.560 56.703 57.345 -0.136 0.000 1.232 58 W CB 1.906 31.259 29.460 -0.178 0.000 1.390 58 W HN 0.778 nan 8.180 nan 0.000 0.465 62 P HA -0.005 nan 4.420 nan 0.000 0.215 62 P C 1.185 178.470 177.300 -0.026 0.000 1.153 62 P CA 1.481 64.564 63.100 -0.028 0.000 0.853 62 P CB 0.324 32.008 31.700 -0.025 0.000 0.788 63 A N -0.459 122.345 122.820 -0.028 0.000 1.851 63 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 63 A C 1.656 179.223 177.584 -0.028 0.000 1.195 63 A CA 1.428 53.450 52.037 -0.025 0.000 0.622 63 A CB -1.460 17.525 19.000 -0.026 0.000 0.831 63 A HN 0.201 nan 8.150 nan 0.000 0.444 67 N N 0.636 119.319 118.700 -0.028 0.000 2.120 67 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 67 N C 1.594 177.065 175.510 -0.064 0.000 1.024 67 N CA 1.681 54.709 53.050 -0.038 0.000 0.852 67 N CB -0.453 38.014 38.487 -0.033 0.000 1.003 67 N HN 0.485 nan 8.380 nan 0.000 0.424 68 L N 1.819 123.004 121.223 -0.063 0.000 2.017 68 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 68 L C 1.882 178.712 176.870 -0.066 0.000 1.073 68 L CA 1.792 56.584 54.840 -0.080 0.000 0.745 68 L CB -0.649 41.370 42.059 -0.066 0.000 0.894 68 L HN 0.069 nan 8.230 nan 0.000 0.432 69 E N -0.296 119.881 120.200 -0.039 0.000 2.118 69 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 69 E C 2.370 178.956 176.600 -0.025 0.000 0.992 69 E CA 1.046 57.433 56.400 -0.023 0.000 0.804 69 E CB -0.209 29.485 29.700 -0.009 0.000 0.741 69 E HN 0.510 nan 8.360 nan 0.000 0.458 70 R N 0.219 120.700 120.500 -0.033 0.000 2.075 70 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 70 R C 1.427 177.699 176.300 -0.047 0.000 1.126 70 R CA 0.401 56.487 56.100 -0.024 0.000 0.963 70 R CB -0.009 30.280 30.300 -0.018 0.000 0.858 70 R HN 0.051 nan 8.270 nan 0.000 0.435 74 A N 0.190 123.052 122.820 0.070 0.000 1.940 74 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 74 A C 1.476 179.149 177.584 0.147 0.000 1.176 74 A CA 1.938 54.045 52.037 0.116 0.000 0.631 74 A CB -0.376 18.723 19.000 0.165 0.000 0.814 74 A HN 0.409 nan 8.150 nan 0.000 0.446 75 E N -0.979 119.316 120.200 0.158 0.000 2.479 75 E HA 0.170 4.519 4.350 -0.002 0.000 0.193 75 E C 1.080 177.756 176.600 0.126 0.000 1.049 75 E CA 0.540 57.056 56.400 0.194 0.000 0.870 75 E CB -0.343 29.535 29.700 0.296 0.000 0.944 75 E HN 0.716 nan 8.360 nan 0.000 0.492 76 G N 2.100 110.954 108.800 0.089 0.000 2.341 76 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.292 76 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.292 76 G C 0.238 175.173 174.900 0.059 0.000 1.021 76 G CA 0.196 45.334 45.100 0.063 0.000 0.905 76 G HN 0.274 nan 8.290 nan 0.000 0.508 77 L N 1.353 122.614 121.223 0.064 0.000 2.399 77 L HA 0.193 4.532 4.340 -0.002 0.000 0.257 77 L C 1.830 178.722 176.870 0.037 0.000 1.236 77 L CA -0.098 54.775 54.840 0.055 0.000 1.144 77 L CB 0.173 42.268 42.059 0.060 0.000 1.379 77 L HN 0.462 nan 8.230 nan 0.000 0.414 78 D N 1.135 121.555 120.400 0.033 0.000 2.182 78 D HA -0.233 4.406 4.640 -0.002 0.000 0.201 78 D C 0.891 177.207 176.300 0.027 0.000 0.986 78 D CA 1.161 55.177 54.000 0.028 0.000 0.847 78 D CB -0.089 40.726 40.800 0.025 0.000 0.942 78 D HN 0.554 nan 8.370 nan 0.000 0.467 79 N N 0.462 119.179 118.700 0.028 0.000 2.322 79 N HA 0.058 4.797 4.740 -0.002 0.000 0.216 79 N C -0.150 175.376 175.510 0.026 0.000 1.144 79 N CA -0.342 52.726 53.050 0.030 0.000 0.830 79 N CB 0.067 38.574 38.487 0.033 0.000 1.034 79 N HN 0.202 nan 8.380 nan 0.000 0.484 80 L N 0.566 121.800 121.223 0.018 0.000 2.343 80 L HA 0.419 4.758 4.340 -0.002 0.000 0.278 80 L C -0.832 176.043 176.870 0.008 0.000 0.996 80 L CA -0.514 54.326 54.840 0.001 0.000 0.831 80 L CB 1.844 43.895 42.059 -0.013 0.000 1.232 80 L HN 0.140 nan 8.230 nan 0.000 0.413 81 Q N 3.149 122.954 119.800 0.009 0.000 2.316 81 Q HA 0.670 5.009 4.340 -0.002 0.000 0.264 81 Q C -1.086 174.942 176.000 0.048 0.000 0.987 81 Q CA -0.507 55.320 55.803 0.040 0.000 0.852 81 Q CB 1.606 30.384 28.738 0.066 0.000 1.287 81 Q HN 0.782 nan 8.270 nan 0.000 0.448 82 T N 0.543 115.142 114.554 0.075 0.000 2.887 82 T HA 0.613 4.962 4.350 -0.002 0.000 0.288 82 T C -0.876 173.916 174.700 0.154 0.000 1.021 82 T CA -0.716 61.447 62.100 0.106 0.000 1.000 82 T CB 1.750 70.646 68.868 0.047 0.000 1.034 82 T HN 0.542 nan 8.240 nan 0.000 0.467 83 D N 1.423 121.953 120.400 0.216 0.000 2.837 83 D HA 0.263 4.902 4.640 -0.002 0.000 0.220 83 D C -1.271 175.027 176.300 -0.003 0.000 1.236 83 D CA -0.596 53.450 54.000 0.076 0.000 0.838 83 D CB 2.687 43.473 40.800 -0.023 0.000 1.647 83 D HN 0.554 nan 8.370 nan 0.000 0.486 84 L N 2.132 123.317 121.223 -0.063 0.000 2.278 84 L HA 0.366 4.705 4.340 -0.002 0.000 0.287 84 L C -1.217 175.564 176.870 -0.147 0.000 1.072 84 L CA 0.074 54.870 54.840 -0.073 0.000 0.819 84 L CB 0.706 42.731 42.059 -0.056 0.000 1.176 84 L HN 0.148 nan 8.230 nan 0.000 0.435 85 V N 3.986 123.812 119.914 -0.147 0.000 2.760 85 V HA 0.343 4.462 4.120 -0.002 0.000 0.309 85 V C -0.928 175.102 176.094 -0.107 0.000 1.077 85 V CA -0.860 61.313 62.300 -0.211 0.000 0.910 85 V CB 1.965 33.548 31.823 -0.399 0.000 1.008 85 V HN 0.619 nan 8.190 nan 0.000 0.424 86 D N 3.450 123.792 120.400 -0.096 0.000 2.396 86 D HA 0.329 4.968 4.640 -0.002 0.000 0.225 86 D C 1.014 177.294 176.300 -0.033 0.000 1.121 86 D CA -0.185 53.786 54.000 -0.049 0.000 0.853 86 D CB 1.394 42.168 40.800 -0.042 0.000 1.043 86 D HN 0.470 nan 8.370 nan 0.000 0.500 87 L N 3.162 124.382 121.223 -0.004 0.000 2.353 87 L HA -0.130 4.209 4.340 -0.002 0.000 0.220 87 L C 1.659 178.537 176.870 0.014 0.000 1.133 87 L CA 0.455 55.308 54.840 0.022 0.000 0.798 87 L CB -0.258 41.823 42.059 0.036 0.000 0.922 87 L HN 0.368 nan 8.230 nan 0.000 0.445 88 N N -0.229 118.473 118.700 0.004 0.000 2.459 88 N HA -0.100 4.639 4.740 -0.002 0.000 0.181 88 N C 1.705 177.213 175.510 -0.003 0.000 1.046 88 N CA 1.723 54.772 53.050 -0.002 0.000 0.904 88 N CB 0.076 38.565 38.487 0.003 0.000 0.964 88 N HN 0.454 nan 8.380 nan 0.000 0.444 89 T N -3.036 111.514 114.554 -0.005 0.000 3.043 89 T HA 0.219 4.568 4.350 -0.002 0.000 0.272 89 T C 0.365 175.064 174.700 -0.002 0.000 0.990 89 T CA -0.461 61.635 62.100 -0.008 0.000 0.897 89 T CB -0.060 68.797 68.868 -0.018 0.000 1.111 89 T HN -0.088 nan 8.240 nan 0.000 0.529 90 L N 4.193 125.425 121.223 0.014 0.000 2.367 90 L HA 0.590 4.929 4.340 -0.002 0.000 0.275 90 L C -0.129 176.807 176.870 0.110 0.000 1.129 90 L CA 0.587 55.454 54.840 0.044 0.000 0.839 90 L CB 0.841 42.937 42.059 0.062 0.000 1.133 90 L HN 0.437 nan 8.230 nan 0.000 0.453 91 T N 2.547 117.165 114.554 0.106 0.000 2.881 91 T HA 0.716 5.065 4.350 -0.002 0.000 0.290 91 T C -0.568 174.244 174.700 0.187 0.000 1.000 91 T CA -0.607 61.549 62.100 0.094 0.000 0.978 91 T CB 1.008 69.882 68.868 0.009 0.000 0.997 91 T HN 0.479 nan 8.240 nan 0.000 0.443 92 F N -0.071 119.942 119.950 0.104 0.000 2.640 92 F HA 0.955 5.481 4.527 -0.002 0.000 0.324 92 F C -0.842 175.065 175.800 0.179 0.000 1.077 92 F CA -1.240 56.864 58.000 0.174 0.000 0.965 92 F CB 1.252 40.477 39.000 0.375 0.000 1.351 92 F HN 0.563 nan 8.300 nan 0.000 0.487 93 D N -1.148 119.455 120.400 0.339 0.000 2.566 93 D HA 0.722 5.361 4.640 -0.002 0.000 0.254 93 D C -0.095 176.395 176.300 0.317 0.000 1.090 93 D CA 0.475 54.594 54.000 0.198 0.000 1.034 93 D CB 2.262 43.130 40.800 0.113 0.000 1.434 93 D HN 1.200 nan 8.370 nan 0.000 0.509 94 G N 0.380 109.286 108.800 0.177 0.000 2.343 94 G HA2 0.204 4.163 3.960 -0.002 0.000 0.562 94 G HA3 0.204 4.163 3.960 -0.002 0.000 0.562 94 G C -1.390 173.513 174.900 0.005 0.000 1.269 94 G CA -0.369 44.775 45.100 0.073 0.000 1.011 94 G HN 0.589 nan 8.290 nan 0.000 0.498 95 E N -0.679 119.375 120.200 -0.243 0.000 2.278 95 E HA 0.652 5.001 4.350 -0.002 0.000 0.272 95 E C -1.639 174.712 176.600 -0.415 0.000 0.890 95 E CA -0.749 55.553 56.400 -0.163 0.000 0.770 95 E CB 1.506 31.158 29.700 -0.080 0.000 1.212 95 E HN 0.525 nan 8.360 nan 0.000 0.415 96 Y N 1.782 122.160 120.300 0.130 0.000 2.536 96 Y HA 0.250 4.799 4.550 -0.002 0.000 0.347 96 Y C 0.704 176.707 175.900 0.170 0.000 1.000 96 Y CA -0.755 57.423 58.100 0.131 0.000 1.051 96 Y CB 1.739 40.267 38.460 0.114 0.000 1.259 96 Y HN 0.518 nan 8.280 nan 0.000 0.468 97 D N 0.879 121.486 120.400 0.346 0.000 2.249 97 D HA -0.041 4.598 4.640 -0.002 0.000 0.205 97 D C -0.562 176.042 176.300 0.508 0.000 0.962 97 D CA 1.498 55.701 54.000 0.339 0.000 0.860 97 D CB 0.453 41.416 40.800 0.272 0.000 0.955 97 D HN 0.201 nan 8.370 nan 0.000 0.505 98 F N 0.964 121.092 119.950 0.297 0.000 2.630 98 F HA 0.399 4.926 4.527 -0.001 0.000 0.325 98 F C -1.778 174.104 175.800 0.137 0.000 1.184 98 F CA -1.393 56.758 58.000 0.253 0.000 1.011 98 F CB 0.841 39.975 39.000 0.223 0.000 1.268 98 F HN -0.328 nan 8.300 nan 0.000 0.480 99 I N 7.189 127.783 120.570 0.041 0.000 2.509 99 I HA 0.582 4.751 4.170 -0.002 0.000 0.293 99 I C -1.076 174.794 176.117 -0.413 0.000 1.020 99 I CA -1.100 60.039 61.300 -0.269 0.000 1.088 99 I CB 2.044 40.009 38.000 -0.058 0.000 1.267 99 I HN 0.620 nan 8.210 nan 0.000 0.430 100 L N 2.686 123.580 121.223 -0.547 0.000 2.388 100 L HA 0.857 5.196 4.340 -0.002 0.000 0.264 100 L C -0.588 176.116 176.870 -0.276 0.000 0.998 100 L CA -0.441 54.148 54.840 -0.418 0.000 0.817 100 L CB 2.208 43.927 42.059 -0.567 0.000 1.338 100 L HN 0.508 nan 8.230 nan 0.000 0.414 101 S N 0.969 116.565 115.700 -0.175 0.000 2.775 101 S HA 0.627 5.096 4.470 -0.002 0.000 0.277 101 S C -0.671 173.872 174.600 -0.096 0.000 1.156 101 S CA -0.097 58.034 58.200 -0.115 0.000 1.081 101 S CB 0.928 64.095 63.200 -0.054 0.000 1.054 101 S HN 0.983 nan 8.310 nan 0.000 0.482 102 T N 0.756 115.238 114.554 -0.121 0.000 2.792 102 T HA 0.532 4.881 4.350 -0.002 0.000 0.280 102 T C 0.758 175.426 174.700 -0.053 0.000 0.990 102 T CA -0.198 61.806 62.100 -0.160 0.000 0.960 102 T CB 0.798 69.451 68.868 -0.358 0.000 0.939 102 T HN 1.843 nan 8.240 nan 0.000 0.439 103 V N 0.118 120.041 119.914 0.015 0.000 5.175 103 V HA -0.153 3.966 4.120 -0.002 0.000 0.279 103 V C 0.161 176.372 176.094 0.194 0.000 0.571 103 V CA 0.869 63.246 62.300 0.128 0.000 0.694 103 V CB -2.927 28.976 31.823 0.133 0.000 0.525 103 V HN 1.020 nan 8.190 nan 0.000 1.093 108 L N 1.255 122.594 121.223 0.193 0.000 2.387 108 L HA 0.461 4.800 4.340 -0.002 0.000 0.266 108 L C 0.532 177.440 176.870 0.062 0.000 1.059 108 L CA -1.036 53.855 54.840 0.085 0.000 0.801 108 L CB 0.569 42.614 42.059 -0.023 0.000 1.223 108 L HN -0.146 nan 8.230 nan 0.000 0.456 109 E N 0.614 120.830 120.200 0.026 0.000 2.392 109 E HA 0.053 4.402 4.350 -0.002 0.000 0.264 109 E C 0.677 177.262 176.600 -0.024 0.000 1.024 109 E CA 0.118 56.534 56.400 0.028 0.000 0.903 109 E CB 1.261 30.972 29.700 0.017 0.000 0.963 109 E HN 0.679 nan 8.360 nan 0.000 0.432 110 A N 3.876 126.728 122.820 0.054 0.000 1.940 110 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 110 A C 1.845 179.405 177.584 -0.039 0.000 1.176 110 A CA 1.730 53.815 52.037 0.081 0.000 0.631 110 A CB -0.413 18.707 19.000 0.201 0.000 0.814 110 A HN 0.643 nan 8.150 nan 0.000 0.446 111 Q N -0.826 118.965 119.800 -0.015 0.000 2.364 111 Q HA -0.112 4.227 4.340 -0.002 0.000 0.207 111 Q C 1.506 177.472 176.000 -0.056 0.000 0.970 111 Q CA 1.754 57.546 55.803 -0.018 0.000 0.888 111 Q CB -1.255 27.484 28.738 0.001 0.000 0.951 111 Q HN 0.503 nan 8.270 nan 0.000 0.469 112 T N 1.889 116.382 114.554 -0.101 0.000 2.821 112 T HA -0.019 4.330 4.350 -0.002 0.000 0.267 112 T C 1.914 176.512 174.700 -0.170 0.000 1.046 112 T CA 0.806 62.839 62.100 -0.113 0.000 1.139 112 T CB 0.006 68.807 68.868 -0.112 0.000 0.871 112 T HN 0.169 nan 8.240 nan 0.000 0.454 113 I N 1.681 122.066 120.570 -0.309 0.000 2.142 113 I HA -0.056 4.113 4.170 -0.002 0.000 0.240 113 I C -0.613 175.352 176.117 -0.254 0.000 1.078 113 I CA 1.090 62.134 61.300 -0.427 0.000 1.343 113 I CB -2.601 34.855 38.000 -0.907 0.000 1.046 113 I HN 0.154 nan 8.210 nan 0.000 0.405 114 P HA -0.134 nan 4.420 nan 0.000 0.215 114 P C 1.774 179.064 177.300 -0.017 0.000 1.157 114 P CA 1.988 65.126 63.100 0.063 0.000 0.874 114 P CB -0.314 31.483 31.700 0.162 0.000 0.790 115 G N -0.508 108.275 108.800 -0.027 0.000 2.408 115 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 115 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 115 G C 1.485 176.358 174.900 -0.045 0.000 1.150 115 G CA 0.411 45.493 45.100 -0.029 0.000 0.776 115 G HN 0.200 nan 8.290 nan 0.000 0.542 116 L N 0.795 121.986 121.223 -0.053 0.000 2.017 116 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 116 L C 2.691 179.554 176.870 -0.012 0.000 1.073 116 L CA 1.359 56.197 54.840 -0.003 0.000 0.745 116 L CB -0.396 41.650 42.059 -0.023 0.000 0.894 116 L HN 0.247 nan 8.230 nan 0.000 0.432 117 I N -0.691 119.812 120.570 -0.112 0.000 2.226 117 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 117 I C 2.555 178.595 176.117 -0.128 0.000 1.100 117 I CA 1.106 62.318 61.300 -0.147 0.000 1.374 117 I CB -0.610 37.154 38.000 -0.393 0.000 1.057 117 I HN 0.351 nan 8.210 nan 0.000 0.413 118 A N 0.444 123.203 122.820 -0.102 0.000 1.908 118 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 118 A C 1.435 178.983 177.584 -0.059 0.000 1.181 118 A CA 1.306 53.305 52.037 -0.063 0.000 0.627 118 A CB -1.008 17.975 19.000 -0.029 0.000 0.818 118 A HN 0.540 nan 8.150 nan 0.000 0.445 122 R N 0.466 121.047 120.500 0.135 0.000 2.189 122 R HA 0.123 4.462 4.340 -0.002 0.000 0.218 122 R C 1.046 177.412 176.300 0.109 0.000 1.074 122 R CA 1.497 57.653 56.100 0.093 0.000 0.991 122 R CB -0.207 30.105 30.300 0.021 0.000 0.883 122 R HN 0.133 nan 8.270 nan 0.000 0.457 123 C N 1.375 120.769 119.300 0.157 0.000 2.693 123 C HA 0.288 4.747 4.460 -0.002 0.000 0.286 123 C C 0.510 175.709 174.990 0.348 0.000 1.277 123 C CA -0.385 58.787 59.018 0.257 0.000 1.705 123 C CB -0.879 27.098 27.740 0.395 0.000 1.879 123 C HN 0.442 nan 8.230 nan 0.000 0.607 127 G N 0.566 109.227 108.800 -0.231 0.000 2.184 127 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.264 127 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.264 127 G C 0.497 175.213 174.900 -0.307 0.000 0.975 127 G CA 0.583 45.533 45.100 -0.250 0.000 0.642 127 G HN 0.985 nan 8.290 nan 0.000 0.536 128 G N -1.144 107.537 108.800 -0.199 0.000 2.580 128 G HA2 0.586 4.545 3.960 -0.002 0.000 0.278 128 G HA3 0.586 4.545 3.960 -0.002 0.000 0.278 128 G C -0.597 174.270 174.900 -0.055 0.000 1.212 128 G CA -0.645 44.450 45.100 -0.008 0.000 0.939 128 G HN 0.347 nan 8.290 nan 0.000 0.513 129 Y N -1.061 119.424 120.300 0.309 0.000 2.485 129 Y HA 0.389 4.938 4.550 -0.002 0.000 0.345 129 Y C 0.435 176.666 175.900 0.551 0.000 0.998 129 Y CA -0.800 57.540 58.100 0.400 0.000 1.059 129 Y CB 2.061 40.638 38.460 0.196 0.000 1.234 129 Y HN 0.453 nan 8.280 nan 0.000 0.461 130 N N 2.073 121.153 118.700 0.633 0.000 2.314 130 N HA 0.544 5.283 4.740 -0.002 0.000 0.294 130 N C -1.975 173.663 175.510 0.212 0.000 1.029 130 N CA -0.788 52.473 53.050 0.352 0.000 0.845 130 N CB 2.236 40.792 38.487 0.116 0.000 1.321 130 N HN 0.361 nan 8.380 nan 0.000 0.481 131 L N 3.907 125.242 121.223 0.187 0.000 2.325 131 L HA 0.630 4.969 4.340 -0.002 0.000 0.281 131 L C -1.441 175.398 176.870 -0.051 0.000 1.004 131 L CA -0.352 54.543 54.840 0.091 0.000 0.823 131 L CB 0.887 43.072 42.059 0.210 0.000 1.236 131 L HN 0.495 nan 8.230 nan 0.000 0.415 132 I N 5.371 125.881 120.570 -0.100 0.000 2.545 132 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 132 I C -1.095 174.972 176.117 -0.083 0.000 1.040 132 I CA -0.862 60.385 61.300 -0.089 0.000 1.068 132 I CB 2.297 40.241 38.000 -0.092 0.000 1.251 132 I HN 0.260 nan 8.210 nan 0.000 0.424 133 V N 5.134 125.012 119.914 -0.060 0.000 2.482 133 V HA 0.858 4.977 4.120 -0.002 0.000 0.295 133 V C -0.398 175.764 176.094 0.113 0.000 1.026 133 V CA -0.365 61.917 62.300 -0.030 0.000 0.856 133 V CB 1.521 33.235 31.823 -0.182 0.000 1.001 133 V HN 0.843 nan 8.190 nan 0.000 0.424 134 A N 3.662 126.627 122.820 0.241 0.000 2.574 134 A HA 0.963 5.282 4.320 -0.002 0.000 0.297 134 A C -0.129 177.592 177.584 0.228 0.000 1.062 134 A CA -0.037 52.197 52.037 0.327 0.000 0.686 134 A CB 1.622 20.942 19.000 0.533 0.000 1.285 134 A HN 1.428 nan 8.150 nan 0.000 0.403 138 T N 0.940 115.505 114.554 0.018 0.000 2.916 138 T HA 0.676 5.025 4.350 -0.002 0.000 0.292 138 T C -2.142 172.577 174.700 0.031 0.000 1.064 138 T CA -1.847 60.279 62.100 0.043 0.000 1.011 138 T CB 2.035 70.958 68.868 0.092 0.000 1.152 138 T HN -0.027 nan 8.240 nan 0.000 0.510 139 P HA -0.074 nan 4.420 nan 0.000 0.216 139 P C 1.141 178.405 177.300 -0.059 0.000 1.150 139 P CA 1.211 64.301 63.100 -0.016 0.000 0.837 139 P CB -0.002 31.693 31.700 -0.009 0.000 0.786 140 D N -1.273 119.095 120.400 -0.054 0.000 2.234 140 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 140 D C 0.156 176.118 176.300 -0.564 0.000 0.962 140 D CA 0.798 54.655 54.000 -0.238 0.000 0.855 140 D CB -0.657 40.073 40.800 -0.117 0.000 0.951 140 D HN 0.213 nan 8.370 nan 0.000 0.500 141 F N 0.717 120.655 119.950 -0.020 0.000 2.710 141 F HA 0.374 4.900 4.527 -0.002 0.000 0.345 141 F C -2.533 173.243 175.800 -0.040 0.000 1.362 141 F CA -2.277 55.707 58.000 -0.026 0.000 1.175 141 F CB 1.707 40.690 39.000 -0.029 0.000 1.561 141 F HN -0.321 nan 8.300 nan 0.000 0.593 142 P HA -0.043 nan 4.420 nan 0.000 0.268 142 P C -0.318 176.998 177.300 0.028 0.000 1.205 142 P CA -0.101 63.010 63.100 0.018 0.000 0.771 142 P CB 0.758 32.452 31.700 -0.011 0.000 0.858 143 C N 4.144 123.445 119.300 0.003 0.000 2.135 143 C HA 0.334 4.793 4.460 -0.002 0.000 0.345 143 C C 1.195 176.194 174.990 0.016 0.000 1.067 143 C CA 0.177 59.204 59.018 0.014 0.000 1.517 143 C CB -1.854 25.872 27.740 -0.023 0.000 1.923 143 C HN 0.701 nan 8.230 nan 0.000 0.466 144 T N 1.436 116.000 114.554 0.015 0.000 3.266 144 T HA 0.131 4.480 4.350 -0.002 0.000 0.278 144 T C 0.845 175.526 174.700 -0.031 0.000 1.010 144 T CA -0.054 62.041 62.100 -0.009 0.000 0.909 144 T CB -0.058 68.804 68.868 -0.011 0.000 1.122 144 T HN 0.412 nan 8.240 nan 0.000 0.536 145 V N 0.386 120.276 119.914 -0.039 0.000 2.951 145 V HA 0.412 4.531 4.120 -0.002 0.000 0.255 145 V C 2.146 178.061 176.094 -0.299 0.000 1.088 145 V CA 0.883 63.094 62.300 -0.148 0.000 1.109 145 V CB -0.670 31.065 31.823 -0.147 0.000 0.724 145 V HN 0.851 nan 8.190 nan 0.000 0.471 146 G N -0.407 108.242 108.800 -0.253 0.000 2.159 146 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.170 146 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.170 146 G C -0.193 174.555 174.900 -0.253 0.000 1.007 146 G CA -0.607 44.356 45.100 -0.228 0.000 0.672 146 G HN 0.294 nan 8.290 nan 0.000 0.507 147 F N 1.233 121.144 119.950 -0.064 0.000 2.484 147 F HA 0.394 4.919 4.527 -0.002 0.000 0.360 147 F C 0.184 175.951 175.800 -0.055 0.000 1.101 147 F CA -1.346 56.594 58.000 -0.100 0.000 1.251 147 F CB 0.748 39.617 39.000 -0.219 0.000 1.132 147 F HN -0.087 nan 8.300 nan 0.000 0.570 148 P HA -0.124 nan 4.420 nan 0.000 0.222 148 P C -0.283 177.126 177.300 0.182 0.000 1.147 148 P CA 1.306 64.492 63.100 0.144 0.000 0.790 148 P CB 0.200 31.987 31.700 0.146 0.000 0.780 149 F N -0.004 119.935 119.950 -0.019 0.000 2.619 149 F HA 0.622 5.148 4.527 -0.002 0.000 0.308 149 F C -1.840 173.862 175.800 -0.163 0.000 1.097 149 F CA -0.999 56.938 58.000 -0.104 0.000 0.953 149 F CB 1.958 40.867 39.000 -0.152 0.000 1.287 149 F HN -0.054 nan 8.300 nan 0.000 0.446 150 A N 4.298 126.251 122.820 -1.445 0.000 2.566 150 A HA 0.661 4.980 4.320 -0.002 0.000 0.297 150 A C -1.755 175.049 177.584 -1.300 0.000 1.059 150 A CA -0.571 50.741 52.037 -1.208 0.000 0.691 150 A CB 0.534 19.216 19.000 -0.529 0.000 1.282 150 A HN 0.633 nan 8.150 nan 0.000 0.401 154 G N 2.437 111.324 108.800 0.146 0.000 2.212 154 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.266 154 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.266 154 G C 0.867 175.810 174.900 0.071 0.000 0.978 154 G CA 1.082 46.240 45.100 0.096 0.000 0.632 154 G HN 0.625 nan 8.290 nan 0.000 0.537 155 E N -0.379 119.905 120.200 0.139 0.000 2.047 155 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 155 E C 2.491 179.221 176.600 0.216 0.000 0.987 155 E CA 1.383 57.894 56.400 0.185 0.000 0.799 155 E CB -0.172 29.754 29.700 0.377 0.000 0.752 155 E HN 0.541 nan 8.360 nan 0.000 0.449 156 L N 1.073 122.344 121.223 0.080 0.000 2.017 156 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 156 L C 2.641 179.573 176.870 0.102 0.000 1.073 156 L CA 2.073 56.887 54.840 -0.043 0.000 0.745 156 L CB -0.903 40.899 42.059 -0.429 0.000 0.894 156 L HN -0.037 nan 8.230 nan 0.000 0.432 157 R N -0.339 120.096 120.500 -0.108 0.000 2.091 157 R HA -0.110 4.229 4.340 -0.002 0.000 0.238 157 R C 2.459 178.701 176.300 -0.096 0.000 1.136 157 R CA 1.875 57.759 56.100 -0.360 0.000 0.959 157 R CB -0.776 29.029 30.300 -0.825 0.000 0.856 157 R HN 0.597 nan 8.270 nan 0.000 0.437 158 R N -1.334 119.132 120.500 -0.057 0.000 2.120 158 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 158 R C 2.334 178.614 176.300 -0.033 0.000 1.123 158 R CA 2.005 58.070 56.100 -0.058 0.000 0.975 158 R CB -0.466 29.774 30.300 -0.100 0.000 0.866 158 R HN 0.440 nan 8.270 nan 0.000 0.446 159 Y N -1.010 119.302 120.300 0.021 0.000 2.274 159 Y HA -0.194 4.355 4.550 -0.002 0.000 0.290 159 Y C 0.969 176.724 175.900 -0.242 0.000 1.145 159 Y CA 1.226 59.296 58.100 -0.050 0.000 1.203 159 Y CB 0.011 38.493 38.460 0.037 0.000 0.984 159 Y HN 0.038 nan 8.280 nan 0.000 0.533 160 Y N -0.150 120.123 120.300 -0.046 0.000 2.746 160 Y HA 0.179 4.728 4.550 -0.002 0.000 0.312 160 Y C 0.545 176.434 175.900 -0.019 0.000 1.117 160 Y CA -0.748 57.216 58.100 -0.225 0.000 1.324 160 Y CB -0.287 37.948 38.460 -0.375 0.000 1.173 160 Y HN -0.276 nan 8.280 nan 0.000 0.529 161 E N 0.073 120.327 120.200 0.089 0.000 2.465 161 E HA 0.320 4.669 4.350 -0.002 0.000 0.260 161 E C 1.250 177.979 176.600 0.216 0.000 0.980 161 E CA 0.689 57.155 56.400 0.110 0.000 0.927 161 E CB 0.323 30.052 29.700 0.048 0.000 0.934 161 E HN 0.876 nan 8.360 nan 0.000 0.459 162 G N 3.093 112.019 108.800 0.210 0.000 2.213 162 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.236 162 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.236 162 G C -0.063 174.994 174.900 0.262 0.000 0.991 162 G CA 0.040 45.264 45.100 0.207 0.000 0.629 162 G HN 0.553 nan 8.290 nan 0.000 0.517 163 W N 1.813 123.156 121.300 0.071 0.000 2.359 163 W HA 0.700 5.359 4.660 -0.002 0.000 0.344 163 W C 0.372 176.926 176.519 0.058 0.000 1.170 163 W CA -0.695 56.704 57.345 0.089 0.000 1.296 163 W CB 0.511 30.095 29.460 0.206 0.000 1.197 163 W HN -0.027 nan 8.180 nan 0.000 0.618 169 N N 4.408 122.719 118.700 -0.648 0.000 2.287 169 N HA 0.352 5.091 4.740 -0.002 0.000 0.289 169 N C -1.468 173.763 175.510 -0.464 0.000 1.066 169 N CA -0.466 52.351 53.050 -0.387 0.000 0.841 169 N CB 2.219 40.587 38.487 -0.197 0.000 1.599 169 N HN 0.885 nan 8.380 nan 0.000 0.476 170 E N 1.442 121.481 120.200 -0.268 0.000 3.858 170 E HA 0.191 4.540 4.350 -0.002 0.000 0.208 170 E C -1.109 175.437 176.600 -0.090 0.000 1.041 170 E CA -0.538 55.758 56.400 -0.174 0.000 1.368 170 E CB 0.528 30.159 29.700 -0.115 0.000 1.176 170 E HN 0.493 nan 8.360 nan 0.000 0.448 171 D N 0.703 121.052 120.400 -0.084 0.000 2.344 171 D HA 0.080 4.719 4.640 -0.002 0.000 0.244 171 D C 0.404 176.649 176.300 -0.093 0.000 1.134 171 D CA -0.295 53.659 54.000 -0.078 0.000 0.930 171 D CB 1.323 42.079 40.800 -0.074 0.000 1.175 171 D HN -0.105 nan 8.370 nan 0.000 0.437 172 V N 0.800 120.608 119.914 -0.177 0.000 2.655 172 V HA 0.483 4.602 4.120 -0.002 0.000 0.300 172 V C 1.130 177.151 176.094 -0.121 0.000 1.044 172 V CA 0.506 62.631 62.300 -0.292 0.000 1.095 172 V CB 0.937 32.451 31.823 -0.515 0.000 0.952 172 V HN 0.691 nan 8.190 nan 0.000 0.485 173 G N 3.775 112.579 108.800 0.007 0.000 3.247 173 G HA2 0.812 4.771 3.960 -0.002 0.000 0.226 173 G HA3 0.812 4.771 3.960 -0.002 0.000 0.226 173 G C -0.970 173.978 174.900 0.081 0.000 1.220 173 G CA -0.412 44.698 45.100 0.017 0.000 0.875 173 G HN 0.773 nan 8.290 nan 0.000 0.606 174 E N -0.962 119.287 120.200 0.082 0.000 2.352 174 E HA 0.556 4.905 4.350 -0.002 0.000 0.280 174 E C -1.186 175.470 176.600 0.093 0.000 0.930 174 E CA -0.861 55.596 56.400 0.095 0.000 0.765 174 E CB 1.812 31.513 29.700 0.001 0.000 1.219 174 E HN 0.357 nan 8.360 nan 0.000 0.434 175 L N 1.891 123.195 121.223 0.136 0.000 2.479 175 L HA 0.285 4.624 4.340 -0.002 0.000 0.249 175 L C 1.455 178.338 176.870 0.022 0.000 1.178 175 L CA -0.862 54.052 54.840 0.125 0.000 0.811 175 L CB 0.331 42.528 42.059 0.228 0.000 1.187 175 L HN 0.671 nan 8.230 nan 0.000 0.480 176 H N 0.265 119.440 119.070 0.176 0.000 2.403 176 H HA 0.068 4.624 4.556 -0.001 0.000 0.298 176 H C 0.428 175.834 175.328 0.130 0.000 1.059 176 H CA 0.574 56.704 56.048 0.137 0.000 1.363 176 H CB 0.139 29.990 29.762 0.148 0.000 1.410 176 H HN 0.408 nan 8.280 nan 0.000 0.528 177 R N 1.753 122.428 120.500 0.292 0.000 2.643 177 R HA 0.082 4.421 4.340 -0.002 0.000 0.270 177 R C 0.514 176.898 176.300 0.138 0.000 1.061 177 R CA 0.299 56.518 56.100 0.198 0.000 1.107 177 R CB 0.456 30.873 30.300 0.195 0.000 0.999 177 R HN 0.225 nan 8.270 nan 0.000 0.460 178 T N -1.804 112.809 114.554 0.098 0.000 2.940 178 T HA 0.274 4.623 4.350 -0.002 0.000 0.288 178 T C -0.135 174.600 174.700 0.057 0.000 1.033 178 T CA -1.202 60.942 62.100 0.074 0.000 1.033 178 T CB 1.525 70.430 68.868 0.061 0.000 1.079 178 T HN 0.581 nan 8.240 nan 0.000 0.496 179 D N 0.153 120.583 120.400 0.051 0.000 2.440 179 D HA 0.192 4.831 4.640 -0.002 0.000 0.269 179 D C 1.370 177.686 176.300 0.027 0.000 1.249 179 D CA -0.552 53.471 54.000 0.038 0.000 1.055 179 D CB -0.262 40.562 40.800 0.040 0.000 1.104 179 D HN 0.428 nan 8.370 nan 0.000 0.561 180 E N -1.970 118.242 120.200 0.020 0.000 2.171 180 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 180 E C 1.807 178.417 176.600 0.016 0.000 0.997 180 E CA 1.673 58.081 56.400 0.014 0.000 0.810 180 E CB -1.494 28.212 29.700 0.009 0.000 0.738 180 E HN 0.688 nan 8.360 nan 0.000 0.467 181 N N -0.678 118.033 118.700 0.019 0.000 2.322 181 N HA 0.327 5.066 4.740 -0.002 0.000 0.194 181 N C 1.529 177.052 175.510 0.023 0.000 1.126 181 N CA 0.679 53.741 53.050 0.019 0.000 0.845 181 N CB 0.106 38.604 38.487 0.019 0.000 0.976 181 N HN 0.540 nan 8.380 nan 0.000 0.475 182 G N -0.012 108.804 108.800 0.027 0.000 2.153 182 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.252 182 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.252 182 G C -0.432 174.489 174.900 0.036 0.000 0.994 182 G CA 0.119 45.237 45.100 0.031 0.000 0.698 182 G HN 0.625 nan 8.290 nan 0.000 0.521 183 N N 0.841 119.564 118.700 0.038 0.000 2.419 183 N HA 0.332 5.071 4.740 -0.002 0.000 0.277 183 N C 0.781 176.324 175.510 0.054 0.000 1.006 183 N CA -0.615 52.460 53.050 0.042 0.000 0.923 183 N CB 0.953 39.464 38.487 0.041 0.000 1.140 183 N HN 0.586 nan 8.380 nan 0.000 0.488 184 R N 2.656 123.189 120.500 0.055 0.000 2.504 184 R HA 0.092 4.431 4.340 -0.002 0.000 0.291 184 R C 0.370 176.715 176.300 0.076 0.000 0.974 184 R CA 0.087 56.227 56.100 0.067 0.000 1.077 184 R CB -0.162 30.169 30.300 0.052 0.000 0.926 184 R HN 0.472 nan 8.270 nan 0.000 0.407 188 R N 0.669 121.005 120.500 -0.273 0.000 2.459 188 R HA 0.647 4.986 4.340 -0.002 0.000 0.281 188 R C -1.455 174.689 176.300 -0.260 0.000 1.050 188 R CA -0.226 55.758 56.100 -0.193 0.000 1.055 188 R CB 0.966 31.189 30.300 -0.129 0.000 1.045 188 R HN 0.195 nan 8.270 nan 0.000 0.495 189 F N 0.278 120.152 119.950 -0.126 0.000 2.532 189 F HA 0.453 4.979 4.527 -0.002 0.000 0.321 189 F C 0.124 175.847 175.800 -0.129 0.000 1.089 189 F CA -0.881 57.061 58.000 -0.096 0.000 0.926 189 F CB 1.973 40.919 39.000 -0.090 0.000 1.168 189 F HN 0.484 nan 8.300 nan 0.000 0.459 190 A N 2.462 125.303 122.820 0.034 0.000 2.269 190 A HA 0.678 4.997 4.320 -0.002 0.000 0.302 190 A C -0.144 177.354 177.584 -0.145 0.000 1.266 190 A CA -0.119 51.825 52.037 -0.155 0.000 0.894 190 A CB 0.070 18.933 19.000 -0.227 0.000 1.147 190 A HN 0.743 nan 8.150 nan 0.000 0.537 194 A N 4.888 127.808 122.820 0.167 0.000 2.365 194 A HA 0.959 5.278 4.320 -0.002 0.000 0.318 194 A C -0.654 177.217 177.584 0.478 0.000 1.091 194 A CA -0.654 51.554 52.037 0.286 0.000 0.763 194 A CB 1.734 20.826 19.000 0.153 0.000 1.248 194 A HN 0.773 nan 8.150 nan 0.000 0.442 198 A N 0.000 122.722 122.820 -0.163 0.000 2.254 198 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 198 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 198 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486