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 2wcr_1_B DATA FIRST_RESID 35 DATA SEQUENCE SFLQDVPYWM LQNRSEYITQ GVDSSHIVDG KKTEEIEKIA TKRATIRVAQ DATA SEQUENCE NIVHKLKEAY LSKTNRIKQK ITNEMFIQMT QPIYDSLMNV DRLGIYINPN DATA SEQUENCE NEEVFALVRA RGFDKDALSE GLHKMSLDNQ AVSILVAKVE EIFKDSV 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.621 174.600 0.034 0.000 1.055 35 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 35 S CB 0.000 63.101 63.200 -0.165 0.000 0.593 36 F N 3.407 123.355 119.950 -0.002 0.000 2.595 36 F HA 0.377 4.904 4.527 -0.001 0.000 0.359 36 F C 0.549 176.349 175.800 -0.001 0.000 1.147 36 F CA -0.009 57.986 58.000 -0.010 0.000 1.341 36 F CB 0.146 39.137 39.000 -0.014 0.000 1.104 36 F HN 0.284 nan 8.300 nan 0.000 0.603 37 L N 3.565 124.911 121.223 0.204 0.000 2.322 37 L HA 0.371 4.710 4.340 -0.000 0.000 0.279 37 L C -0.192 176.709 176.870 0.052 0.000 1.036 37 L CA -0.941 53.968 54.840 0.114 0.000 0.807 37 L CB 1.375 43.489 42.059 0.091 0.000 1.226 37 L HN 0.438 nan 8.230 nan 0.000 0.433 38 Q N 1.252 121.091 119.800 0.064 0.000 2.297 38 Q HA 0.258 4.598 4.340 -0.000 0.000 0.268 38 Q C -0.678 175.347 176.000 0.041 0.000 1.045 38 Q CA -0.715 55.104 55.803 0.027 0.000 0.861 38 Q CB 1.571 30.331 28.738 0.037 0.000 1.344 38 Q HN 0.525 nan 8.270 nan 0.000 0.452 39 D N 0.080 120.481 120.400 0.002 0.000 2.689 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.237 39 D C -0.785 175.502 176.300 -0.022 0.000 1.148 39 D CA 0.483 54.489 54.000 0.010 0.000 0.656 39 D CB -1.206 39.625 40.800 0.052 0.000 1.050 39 D HN 0.159 nan 8.370 nan 0.000 0.426 40 V N 1.841 121.658 119.914 -0.162 0.000 2.406 40 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 40 V C -1.070 174.773 176.094 -0.419 0.000 1.043 40 V CA -1.067 60.969 62.300 -0.439 0.000 0.915 40 V CB 1.256 32.795 31.823 -0.473 0.000 0.988 40 V HN 0.078 nan 8.190 nan 0.000 0.466 41 P HA 0.161 nan 4.420 nan 0.000 0.274 41 P C 0.462 177.493 177.300 -0.447 0.000 1.231 41 P CA -0.257 62.574 63.100 -0.448 0.000 0.790 41 P CB 1.002 32.297 31.700 -0.676 0.000 0.951 42 Y N 0.639 120.764 120.300 -0.293 0.000 2.193 42 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 42 Y C 2.294 178.111 175.900 -0.137 0.000 1.166 42 Y CA 1.372 59.368 58.100 -0.174 0.000 1.181 42 Y CB -0.279 38.157 38.460 -0.041 0.000 0.976 42 Y HN 0.509 nan 8.280 nan 0.000 0.520 43 W N -2.250 119.073 121.300 0.038 0.000 2.611 43 W HA -0.114 4.546 4.660 -0.000 0.000 0.251 43 W C 1.100 177.566 176.519 -0.089 0.000 1.265 43 W CA 0.466 57.797 57.345 -0.023 0.000 1.295 43 W CB -0.701 28.744 29.460 -0.025 0.000 1.129 43 W HN 0.118 nan 8.180 nan 0.000 0.630 44 M N 1.246 120.531 119.600 -0.525 0.000 2.595 44 M HA 0.158 4.637 4.480 -0.000 0.000 0.248 44 M C 0.908 176.983 176.300 -0.376 0.000 1.119 44 M CA 0.324 55.264 55.300 -0.600 0.000 1.079 44 M CB -0.751 31.165 32.600 -1.141 0.000 1.472 44 M HN -0.058 nan 8.290 nan 0.000 0.501 45 L N -0.173 120.881 121.223 -0.282 0.000 2.464 45 L HA 0.001 4.341 4.340 -0.000 0.000 0.264 45 L C 1.556 178.367 176.870 -0.098 0.000 1.199 45 L CA -0.276 54.436 54.840 -0.214 0.000 0.818 45 L CB 0.042 41.950 42.059 -0.251 0.000 1.102 45 L HN 0.040 nan 8.230 nan 0.000 0.473 46 Q N 1.170 120.920 119.800 -0.085 0.000 2.500 46 Q HA -0.130 4.210 4.340 -0.000 0.000 0.213 46 Q C 0.676 176.676 176.000 -0.001 0.000 0.974 46 Q CA 1.067 56.849 55.803 -0.035 0.000 0.918 46 Q CB -0.185 28.529 28.738 -0.040 0.000 0.980 46 Q HN 0.696 nan 8.270 nan 0.000 0.505 47 N N -1.439 117.266 118.700 0.008 0.000 2.538 47 N HA 0.143 4.882 4.740 -0.000 0.000 0.291 47 N C 0.128 175.685 175.510 0.078 0.000 1.323 47 N CA -0.281 52.785 53.050 0.026 0.000 0.934 47 N CB 0.568 39.059 38.487 0.007 0.000 1.255 47 N HN -0.102 nan 8.380 nan 0.000 0.509 48 R N -0.038 120.532 120.500 0.116 0.000 2.509 48 R HA 0.119 4.459 4.340 -0.000 0.000 0.300 48 R C 1.274 177.671 176.300 0.163 0.000 0.985 48 R CA -0.032 56.212 56.100 0.240 0.000 1.092 48 R CB 0.459 30.934 30.300 0.293 0.000 1.237 48 R HN 0.300 nan 8.270 nan 0.000 0.546 49 S N 2.181 117.911 115.700 0.051 0.000 2.407 49 S HA -0.183 4.286 4.470 -0.000 0.000 0.235 49 S C 1.748 176.317 174.600 -0.052 0.000 1.036 49 S CA 1.787 59.992 58.200 0.009 0.000 1.013 49 S CB 0.141 63.336 63.200 -0.008 0.000 0.820 49 S HN 0.442 nan 8.310 nan 0.000 0.476 50 E N -0.412 119.675 120.200 -0.188 0.000 2.268 50 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 50 E C -0.280 176.105 176.600 -0.359 0.000 0.995 50 E CA 0.658 56.857 56.400 -0.335 0.000 0.836 50 E CB -0.563 28.819 29.700 -0.530 0.000 0.763 50 E HN 0.727 nan 8.360 nan 0.000 0.491 51 Y N 1.240 121.538 120.300 -0.003 0.000 2.714 51 Y HA 0.282 4.831 4.550 -0.001 0.000 0.333 51 Y C 1.434 177.311 175.900 -0.037 0.000 1.220 51 Y CA -0.562 57.528 58.100 -0.017 0.000 1.513 51 Y CB -0.071 38.391 38.460 0.004 0.000 1.435 51 Y HN -0.118 nan 8.280 nan 0.000 0.489 52 I N 0.500 121.081 120.570 0.019 0.000 2.286 52 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 52 I C 2.119 178.196 176.117 -0.066 0.000 1.115 52 I CA 1.829 63.104 61.300 -0.042 0.000 1.392 52 I CB -0.178 37.750 38.000 -0.120 0.000 1.065 52 I HN 0.553 nan 8.210 nan 0.000 0.418 53 T N -2.186 112.315 114.554 -0.090 0.000 3.169 53 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 53 T C 0.641 175.345 174.700 0.007 0.000 1.111 53 T CA -0.107 61.928 62.100 -0.109 0.000 1.010 53 T CB -0.142 68.621 68.868 -0.175 0.000 0.984 53 T HN 0.290 nan 8.240 nan 0.000 0.537 54 Q N 0.222 120.048 119.800 0.042 0.000 2.257 54 Q HA 0.681 5.021 4.340 -0.000 0.000 0.262 54 Q C -0.427 175.604 176.000 0.053 0.000 0.997 54 Q CA -1.090 54.733 55.803 0.032 0.000 0.873 54 Q CB 2.137 30.883 28.738 0.013 0.000 1.312 54 Q HN 0.477 nan 8.270 nan 0.000 0.450 55 G N 0.039 108.862 108.800 0.038 0.000 2.706 55 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 55 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 55 G C -1.586 173.361 174.900 0.079 0.000 1.403 55 G CA -0.305 44.837 45.100 0.070 0.000 0.954 55 G HN 0.358 nan 8.290 nan 0.000 0.500 56 V N 1.559 121.562 119.914 0.147 0.000 2.638 56 V HA 0.749 4.869 4.120 -0.000 0.000 0.306 56 V C -0.988 175.269 176.094 0.272 0.000 1.052 56 V CA -0.542 61.906 62.300 0.248 0.000 0.885 56 V CB 1.997 34.039 31.823 0.365 0.000 0.999 56 V HN 0.878 nan 8.190 nan 0.000 0.424 57 D N 1.530 122.096 120.400 0.275 0.000 2.692 57 D HA 0.691 5.331 4.640 -0.000 0.000 0.303 57 D C -0.984 175.321 176.300 0.008 0.000 1.278 57 D CA -0.005 54.101 54.000 0.177 0.000 0.852 57 D CB 2.573 43.428 40.800 0.090 0.000 1.375 57 D HN 0.711 nan 8.370 nan 0.000 0.453 58 S N -0.640 114.909 115.700 -0.252 0.000 2.667 58 S HA 0.812 5.282 4.470 -0.000 0.000 0.292 58 S C -1.099 173.360 174.600 -0.234 0.000 1.126 58 S CA -0.616 57.294 58.200 -0.483 0.000 0.881 58 S CB 1.775 64.183 63.200 -1.321 0.000 1.132 58 S HN 0.319 nan 8.310 nan 0.000 0.492 59 S N -0.294 115.300 115.700 -0.177 0.000 2.548 59 S HA 0.506 4.976 4.470 -0.000 0.000 0.286 59 S C -1.324 173.258 174.600 -0.030 0.000 1.098 59 S CA -0.559 57.599 58.200 -0.069 0.000 0.930 59 S CB 0.939 64.118 63.200 -0.034 0.000 1.070 59 S HN 0.892 nan 8.310 nan 0.000 0.480 60 H N 3.197 122.217 119.070 -0.083 0.000 2.610 60 H HA 0.442 4.998 4.556 -0.000 0.000 0.336 60 H C -0.115 175.189 175.328 -0.040 0.000 1.087 60 H CA -0.040 55.972 56.048 -0.060 0.000 1.405 60 H CB 0.347 30.082 29.762 -0.044 0.000 1.460 60 H HN 0.556 nan 8.280 nan 0.000 0.538 61 I N 6.137 126.401 120.570 -0.511 0.000 2.436 61 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 61 I C -0.478 175.379 176.117 -0.433 0.000 1.083 61 I CA -0.141 60.938 61.300 -0.369 0.000 1.372 61 I CB 0.322 38.161 38.000 -0.269 0.000 1.408 61 I HN 0.259 nan 8.210 nan 0.000 0.516 62 V N 5.289 125.090 119.914 -0.188 0.000 2.604 62 V HA 0.156 4.276 4.120 -0.000 0.000 0.305 62 V C -0.183 175.878 176.094 -0.055 0.000 1.043 62 V CA -0.835 61.412 62.300 -0.089 0.000 0.888 62 V CB 2.103 33.925 31.823 -0.001 0.000 0.995 62 V HN 0.654 nan 8.190 nan 0.000 0.429 63 D N 3.140 123.519 120.400 -0.037 0.000 2.472 63 D HA 0.402 5.042 4.640 -0.000 0.000 0.248 63 D C 1.104 177.397 176.300 -0.013 0.000 1.174 63 D CA 2.122 56.108 54.000 -0.023 0.000 0.883 63 D CB 0.702 41.495 40.800 -0.013 0.000 1.149 63 D HN 0.988 nan 8.370 nan 0.000 0.488 64 G N 3.344 112.136 108.800 -0.013 0.000 2.218 64 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 64 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 64 G C 0.193 175.088 174.900 -0.008 0.000 0.994 64 G CA -0.089 45.007 45.100 -0.008 0.000 0.637 64 G HN 0.564 nan 8.290 nan 0.000 0.505 65 K N 1.366 121.758 120.400 -0.014 0.000 2.159 65 K HA 0.513 4.833 4.320 -0.000 0.000 0.266 65 K C 0.338 176.929 176.600 -0.015 0.000 0.975 65 K CA -0.423 55.856 56.287 -0.013 0.000 0.865 65 K CB 1.715 34.207 32.500 -0.015 0.000 1.087 65 K HN 0.273 nan 8.250 nan 0.000 0.446 66 K N 0.726 121.120 120.400 -0.010 0.000 2.237 66 K HA 0.095 4.414 4.320 -0.000 0.000 0.270 66 K C 0.843 177.437 176.600 -0.010 0.000 1.015 66 K CA -0.340 55.942 56.287 -0.009 0.000 0.949 66 K CB 0.545 33.043 32.500 -0.004 0.000 0.976 66 K HN 0.629 nan 8.250 nan 0.000 0.472 67 T N 1.371 115.919 114.554 -0.011 0.000 2.721 67 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 67 T C 1.439 176.139 174.700 -0.001 0.000 1.038 67 T CA 2.339 64.434 62.100 -0.009 0.000 1.145 67 T CB -0.378 68.487 68.868 -0.005 0.000 0.858 67 T HN 0.822 nan 8.240 nan 0.000 0.459 68 E N 0.660 120.862 120.200 0.002 0.000 2.152 68 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 68 E C 2.156 178.761 176.600 0.008 0.000 0.983 68 E CA 0.662 57.066 56.400 0.007 0.000 0.818 68 E CB -0.156 29.549 29.700 0.008 0.000 0.758 68 E HN 0.595 nan 8.360 nan 0.000 0.467 69 E N 0.482 120.684 120.200 0.004 0.000 2.106 69 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 69 E C 1.898 178.500 176.600 0.004 0.000 0.984 69 E CA 0.794 57.197 56.400 0.005 0.000 0.806 69 E CB -0.011 29.690 29.700 0.002 0.000 0.750 69 E HN 0.259 nan 8.360 nan 0.000 0.458 70 I N 1.115 121.683 120.570 -0.002 0.000 2.252 70 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 70 I C 2.270 178.388 176.117 0.002 0.000 1.102 70 I CA 1.240 62.536 61.300 -0.007 0.000 1.385 70 I CB -0.279 37.708 38.000 -0.023 0.000 1.064 70 I HN 0.117 nan 8.210 nan 0.000 0.414 71 E N 0.842 121.048 120.200 0.011 0.000 2.110 71 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 71 E C 2.083 178.699 176.600 0.027 0.000 0.988 71 E CA 1.095 57.510 56.400 0.025 0.000 0.804 71 E CB -0.003 29.714 29.700 0.029 0.000 0.745 71 E HN 0.290 nan 8.360 nan 0.000 0.458 72 K N 0.740 121.153 120.400 0.022 0.000 2.057 72 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 72 K C 1.911 178.530 176.600 0.031 0.000 1.050 72 K CA 0.887 57.191 56.287 0.028 0.000 0.935 72 K CB -0.235 32.280 32.500 0.024 0.000 0.715 72 K HN 0.137 nan 8.250 nan 0.000 0.439 73 I N 0.315 120.897 120.570 0.020 0.000 2.179 73 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 73 I C 2.229 178.357 176.117 0.017 0.000 1.088 73 I CA 1.285 62.594 61.300 0.015 0.000 1.357 73 I CB -0.405 37.597 38.000 0.004 0.000 1.051 73 I HN 0.099 nan 8.210 nan 0.000 0.409 74 A N 0.468 123.295 122.820 0.012 0.000 1.902 74 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 74 A C 2.393 180.003 177.584 0.044 0.000 1.181 74 A CA 2.516 54.560 52.037 0.013 0.000 0.623 74 A CB -1.147 17.863 19.000 0.016 0.000 0.818 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 T N -0.409 114.173 114.554 0.048 0.000 2.746 75 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 75 T C 1.969 176.720 174.700 0.085 0.000 1.039 75 T CA 1.682 63.814 62.100 0.054 0.000 1.142 75 T CB -0.183 68.709 68.868 0.040 0.000 0.866 75 T HN 0.623 nan 8.240 nan 0.000 0.444 76 K N 0.943 121.401 120.400 0.097 0.000 2.032 76 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 76 K C 2.511 179.194 176.600 0.139 0.000 1.048 76 K CA 1.232 57.612 56.287 0.155 0.000 0.927 76 K CB -0.038 32.524 32.500 0.103 0.000 0.712 76 K HN 0.196 nan 8.250 nan 0.000 0.441 77 R N -0.183 120.361 120.500 0.073 0.000 2.096 77 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 77 R C 2.380 178.732 176.300 0.088 0.000 1.127 77 R CA 1.151 57.285 56.100 0.056 0.000 0.968 77 R CB -0.318 29.997 30.300 0.024 0.000 0.861 77 R HN 0.261 nan 8.270 nan 0.000 0.440 78 A N 0.371 123.247 122.820 0.093 0.000 1.972 78 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 78 A C 2.080 179.729 177.584 0.108 0.000 1.169 78 A CA 1.840 53.935 52.037 0.097 0.000 0.635 78 A CB -0.627 18.418 19.000 0.075 0.000 0.810 78 A HN 0.265 nan 8.150 nan 0.000 0.446 79 T N 0.238 114.878 114.554 0.144 0.000 2.857 79 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 79 T C 1.770 176.636 174.700 0.276 0.000 1.048 79 T CA 1.095 63.302 62.100 0.179 0.000 1.139 79 T CB -0.212 68.767 68.868 0.186 0.000 0.874 79 T HN 0.291 nan 8.240 nan 0.000 0.455 80 I N 1.590 122.338 120.570 0.296 0.000 2.286 80 I HA -0.109 4.060 4.170 -0.000 0.000 0.248 80 I C 2.641 178.841 176.117 0.138 0.000 1.115 80 I CA 1.224 62.650 61.300 0.211 0.000 1.392 80 I CB -0.826 37.205 38.000 0.051 0.000 1.065 80 I HN 0.126 nan 8.210 nan 0.000 0.418 81 R N 1.241 121.808 120.500 0.111 0.000 2.091 81 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 81 R C 2.156 178.506 176.300 0.083 0.000 1.136 81 R CA 1.542 57.694 56.100 0.087 0.000 0.959 81 R CB -1.053 29.300 30.300 0.088 0.000 0.856 81 R HN 0.180 nan 8.270 nan 0.000 0.437 82 V N 0.819 120.789 119.914 0.093 0.000 2.255 82 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 82 V C 2.396 178.534 176.094 0.074 0.000 1.051 82 V CA 2.087 64.429 62.300 0.071 0.000 1.018 82 V CB -1.105 30.764 31.823 0.077 0.000 0.641 82 V HN 0.546 nan 8.190 nan 0.000 0.445 83 A N -0.795 122.097 122.820 0.121 0.000 1.908 83 A HA -0.324 3.995 4.320 -0.000 0.000 0.218 83 A C 2.157 179.794 177.584 0.089 0.000 1.181 83 A CA 2.184 54.296 52.037 0.125 0.000 0.627 83 A CB -0.557 18.562 19.000 0.199 0.000 0.818 83 A HN 0.658 nan 8.150 nan 0.000 0.445 84 Q N -0.384 119.466 119.800 0.083 0.000 2.124 84 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 84 Q C 1.855 177.890 176.000 0.059 0.000 0.977 84 Q CA 1.391 57.232 55.803 0.063 0.000 0.850 84 Q CB -0.261 28.505 28.738 0.047 0.000 0.901 84 Q HN 0.646 nan 8.270 nan 0.000 0.429 85 N N 0.794 119.523 118.700 0.049 0.000 2.104 85 N HA -0.140 4.599 4.740 -0.000 0.000 0.190 85 N C 1.777 177.310 175.510 0.037 0.000 1.024 85 N CA 1.165 54.243 53.050 0.046 0.000 0.853 85 N CB -0.233 38.267 38.487 0.022 0.000 1.008 85 N HN 0.269 nan 8.380 nan 0.000 0.424 86 I N 0.414 120.986 120.570 0.003 0.000 2.179 86 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 86 I C 2.090 178.210 176.117 0.004 0.000 1.088 86 I CA 0.738 62.018 61.300 -0.032 0.000 1.357 86 I CB -0.333 37.637 38.000 -0.051 0.000 1.051 86 I HN -0.092 nan 8.210 nan 0.000 0.409 87 V N 0.587 120.529 119.914 0.046 0.000 2.324 87 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 87 V C 2.547 178.639 176.094 -0.003 0.000 1.060 87 V CA 2.451 64.790 62.300 0.064 0.000 1.042 87 V CB -0.992 30.893 31.823 0.103 0.000 0.650 87 V HN 0.493 nan 8.190 nan 0.000 0.450 88 H N 0.697 119.718 119.070 -0.082 0.000 2.352 88 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 88 H C 2.200 177.451 175.328 -0.128 0.000 1.097 88 H CA 1.807 57.785 56.048 -0.116 0.000 1.311 88 H CB -0.025 29.692 29.762 -0.074 0.000 1.377 88 H HN 0.164 nan 8.280 nan 0.000 0.504 89 K N 0.378 120.674 120.400 -0.174 0.000 2.097 89 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 89 K C 2.555 179.050 176.600 -0.176 0.000 1.050 89 K CA 0.988 57.145 56.287 -0.216 0.000 0.938 89 K CB -0.644 31.782 32.500 -0.123 0.000 0.718 89 K HN 0.376 nan 8.250 nan 0.000 0.442 90 L N 0.703 121.858 121.223 -0.113 0.000 2.083 90 L HA -0.169 4.170 4.340 -0.000 0.000 0.209 90 L C 2.315 179.092 176.870 -0.155 0.000 1.083 90 L CA 1.307 56.128 54.840 -0.032 0.000 0.752 90 L CB -0.330 41.799 42.059 0.117 0.000 0.899 90 L HN 0.159 nan 8.230 nan 0.000 0.433 91 K N 0.050 120.152 120.400 -0.498 0.000 2.057 91 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 91 K C 2.023 178.443 176.600 -0.301 0.000 1.050 91 K CA 1.276 57.097 56.287 -0.778 0.000 0.935 91 K CB -0.044 32.017 32.500 -0.731 0.000 0.715 91 K HN 0.348 nan 8.250 nan 0.000 0.439 92 E N 0.472 120.490 120.200 -0.303 0.000 2.106 92 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 92 E C 2.006 178.543 176.600 -0.105 0.000 0.984 92 E CA 0.997 57.267 56.400 -0.216 0.000 0.806 92 E CB -0.067 29.450 29.700 -0.305 0.000 0.750 92 E HN 0.307 nan 8.360 nan 0.000 0.458 93 A N 0.669 123.447 122.820 -0.071 0.000 1.930 93 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 93 A C 1.993 179.608 177.584 0.052 0.000 1.175 93 A CA 1.141 53.173 52.037 -0.008 0.000 0.627 93 A CB -0.622 18.385 19.000 0.012 0.000 0.815 93 A HN 0.396 nan 8.150 nan 0.000 0.443 94 Y N 0.149 120.444 120.300 -0.007 0.000 2.242 94 Y HA -0.022 4.527 4.550 -0.000 0.000 0.291 94 Y C 1.776 177.696 175.900 0.033 0.000 1.137 94 Y CA 1.607 59.749 58.100 0.070 0.000 1.181 94 Y CB -0.132 38.476 38.460 0.247 0.000 0.989 94 Y HN 0.195 nan 8.280 nan 0.000 0.527 95 L N -0.562 120.648 121.223 -0.022 0.000 2.341 95 L HA -0.020 4.319 4.340 -0.000 0.000 0.214 95 L C 1.441 178.247 176.870 -0.107 0.000 1.115 95 L CA 0.369 55.153 54.840 -0.093 0.000 0.820 95 L CB -0.405 41.642 42.059 -0.020 0.000 0.944 95 L HN 0.052 nan 8.230 nan 0.000 0.452 96 S N 0.700 116.349 115.700 -0.086 0.000 2.563 96 S HA -0.075 4.395 4.470 -0.000 0.000 0.284 96 S C 1.506 176.057 174.600 -0.082 0.000 1.331 96 S CA -0.301 57.856 58.200 -0.072 0.000 1.047 96 S CB 0.731 63.898 63.200 -0.056 0.000 0.859 96 S HN 0.403 nan 8.310 nan 0.000 0.514 97 K N 1.903 122.266 120.400 -0.063 0.000 2.218 97 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 97 K C 1.538 178.107 176.600 -0.052 0.000 1.046 97 K CA 1.935 58.188 56.287 -0.056 0.000 0.933 97 K CB -1.002 31.474 32.500 -0.040 0.000 0.728 97 K HN 0.719 nan 8.250 nan 0.000 0.454 98 T N -1.529 112.997 114.554 -0.046 0.000 3.148 98 T HA -0.052 4.298 4.350 -0.000 0.000 0.253 98 T C 0.538 175.216 174.700 -0.037 0.000 1.134 98 T CA -0.075 62.004 62.100 -0.035 0.000 1.051 98 T CB -0.528 68.325 68.868 -0.025 0.000 0.959 98 T HN 0.296 nan 8.240 nan 0.000 0.525 99 N N 1.501 120.163 118.700 -0.062 0.000 2.412 99 N HA 0.027 4.766 4.740 -0.000 0.000 0.258 99 N C 0.725 176.206 175.510 -0.049 0.000 1.236 99 N CA 0.085 53.094 53.050 -0.068 0.000 0.882 99 N CB 0.458 38.838 38.487 -0.177 0.000 1.066 99 N HN 0.295 nan 8.380 nan 0.000 0.465 100 R N 2.731 123.227 120.500 -0.007 0.000 2.476 100 R HA 0.298 4.638 4.340 -0.000 0.000 0.276 100 R C -0.099 176.221 176.300 0.034 0.000 0.941 100 R CA -0.322 55.782 56.100 0.007 0.000 1.088 100 R CB 0.300 30.610 30.300 0.016 0.000 1.216 100 R HN 0.554 nan 8.270 nan 0.000 0.533 101 I N 2.078 122.690 120.570 0.070 0.000 2.505 101 I HA -0.015 4.154 4.170 -0.000 0.000 0.287 101 I C 0.819 177.007 176.117 0.118 0.000 1.104 101 I CA 0.148 61.526 61.300 0.130 0.000 1.387 101 I CB 1.028 39.191 38.000 0.272 0.000 1.404 101 I HN -0.124 nan 8.210 nan 0.000 0.528 102 K N 3.722 124.172 120.400 0.083 0.000 2.167 102 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 102 K C 0.793 177.449 176.600 0.092 0.000 1.052 102 K CA 0.468 56.794 56.287 0.065 0.000 0.956 102 K CB -0.069 32.455 32.500 0.040 0.000 0.735 102 K HN 0.536 nan 8.250 nan 0.000 0.451 103 Q N 1.262 121.121 119.800 0.099 0.000 2.349 103 Q HA -0.059 4.281 4.340 -0.000 0.000 0.287 103 Q C -0.568 175.516 176.000 0.141 0.000 1.044 103 Q CA 0.120 55.969 55.803 0.078 0.000 0.918 103 Q CB 0.690 29.441 28.738 0.022 0.000 1.242 103 Q HN -0.178 nan 8.270 nan 0.000 0.405 104 K N 5.665 126.122 120.400 0.095 0.000 2.378 104 K HA 0.243 4.563 4.320 -0.000 0.000 0.288 104 K C -0.771 175.816 176.600 -0.023 0.000 1.057 104 K CA -0.008 56.349 56.287 0.117 0.000 0.971 104 K CB -0.524 32.019 32.500 0.071 0.000 0.975 104 K HN 0.551 nan 8.250 nan 0.000 0.475 105 I N 4.766 125.249 120.570 -0.144 0.000 2.389 105 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 105 I C 0.860 176.796 176.117 -0.301 0.000 0.999 105 I CA -0.845 60.162 61.300 -0.488 0.000 1.129 105 I CB 2.110 39.435 38.000 -1.126 0.000 1.288 105 I HN 0.791 nan 8.210 nan 0.000 0.444 106 T N 0.764 115.210 114.554 -0.180 0.000 2.847 106 T HA 0.145 4.494 4.350 -0.000 0.000 0.279 106 T C 0.995 175.761 174.700 0.110 0.000 0.984 106 T CA -0.587 61.515 62.100 0.003 0.000 0.988 106 T CB 1.537 70.404 68.868 -0.002 0.000 1.040 106 T HN 0.636 nan 8.240 nan 0.000 0.528 107 N N 0.241 119.047 118.700 0.178 0.000 2.104 107 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 107 N C 1.465 177.067 175.510 0.153 0.000 1.024 107 N CA 1.542 54.723 53.050 0.218 0.000 0.853 107 N CB -0.053 38.510 38.487 0.126 0.000 1.008 107 N HN 0.676 nan 8.380 nan 0.000 0.424 108 E N 0.492 120.735 120.200 0.072 0.000 2.110 108 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 108 E C 2.072 178.677 176.600 0.008 0.000 0.988 108 E CA 1.165 57.586 56.400 0.036 0.000 0.804 108 E CB -0.118 29.591 29.700 0.015 0.000 0.745 108 E HN 0.441 nan 8.360 nan 0.000 0.458 109 M N -0.712 118.857 119.600 -0.052 0.000 2.117 109 M HA -0.106 4.373 4.480 -0.000 0.000 0.262 109 M C 1.602 177.809 176.300 -0.155 0.000 1.065 109 M CA 1.227 56.437 55.300 -0.150 0.000 1.114 109 M CB -0.250 32.184 32.600 -0.277 0.000 1.361 109 M HN 0.076 nan 8.290 nan 0.000 0.408 110 F N 0.629 120.535 119.950 -0.073 0.000 2.126 110 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 110 F C 2.167 177.952 175.800 -0.024 0.000 1.096 110 F CA 1.482 59.446 58.000 -0.059 0.000 1.255 110 F CB -0.687 38.277 39.000 -0.059 0.000 0.997 110 F HN 0.047 nan 8.300 nan 0.000 0.479 111 I N -0.519 120.150 120.570 0.164 0.000 2.264 111 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 111 I C 2.227 178.378 176.117 0.056 0.000 1.111 111 I CA 1.059 62.414 61.300 0.092 0.000 1.382 111 I CB -0.453 37.586 38.000 0.065 0.000 1.060 111 I HN 0.141 nan 8.210 nan 0.000 0.418 112 Q N -0.092 119.726 119.800 0.030 0.000 2.369 112 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 112 Q C 2.097 178.106 176.000 0.016 0.000 0.963 112 Q CA 1.066 56.875 55.803 0.010 0.000 0.894 112 Q CB -0.170 28.560 28.738 -0.014 0.000 0.965 112 Q HN 0.589 nan 8.270 nan 0.000 0.475 113 M N -0.336 119.281 119.600 0.027 0.000 2.476 113 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 113 M C 1.646 177.991 176.300 0.075 0.000 1.079 113 M CA 0.894 56.219 55.300 0.043 0.000 1.104 113 M CB -0.118 32.518 32.600 0.059 0.000 1.409 113 M HN 0.057 nan 8.290 nan 0.000 0.467 114 T N -0.093 114.508 114.554 0.077 0.000 2.720 114 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 114 T C 1.706 176.471 174.700 0.109 0.000 1.037 114 T CA 1.455 63.609 62.100 0.090 0.000 1.144 114 T CB -0.189 68.718 68.868 0.065 0.000 0.864 114 T HN 0.331 nan 8.240 nan 0.000 0.444 115 Q N 1.084 120.929 119.800 0.074 0.000 2.049 115 Q HA -0.002 4.337 4.340 -0.000 0.000 0.198 115 Q C -0.792 175.300 176.000 0.152 0.000 0.971 115 Q CA 1.413 57.269 55.803 0.089 0.000 0.833 115 Q CB -1.036 27.718 28.738 0.027 0.000 0.896 115 Q HN 0.341 nan 8.270 nan 0.000 0.434 116 P HA -0.143 nan 4.420 nan 0.000 0.218 116 P C 0.925 178.314 177.300 0.148 0.000 1.149 116 P CA 1.037 64.208 63.100 0.118 0.000 0.817 116 P CB -0.071 31.678 31.700 0.082 0.000 0.785 117 I N -1.598 119.062 120.570 0.150 0.000 2.179 117 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 117 I C 2.421 178.651 176.117 0.187 0.000 1.088 117 I CA 1.670 63.065 61.300 0.158 0.000 1.357 117 I CB -1.401 36.674 38.000 0.125 0.000 1.051 117 I HN -0.023 nan 8.210 nan 0.000 0.409 118 Y N 2.496 122.845 120.300 0.081 0.000 2.081 118 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 118 Y C 2.279 178.224 175.900 0.075 0.000 1.163 118 Y CA 2.118 60.263 58.100 0.076 0.000 1.135 118 Y CB -0.295 38.199 38.460 0.056 0.000 0.970 118 Y HN 0.222 nan 8.280 nan 0.000 0.498 119 D N -0.600 119.958 120.400 0.263 0.000 2.218 119 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 119 D C 2.360 178.685 176.300 0.041 0.000 0.976 119 D CA 1.571 55.659 54.000 0.146 0.000 0.853 119 D CB -0.444 40.459 40.800 0.171 0.000 0.939 119 D HN 0.510 nan 8.370 nan 0.000 0.481 120 S N -0.395 115.353 115.700 0.079 0.000 2.527 120 S HA 0.018 4.488 4.470 -0.000 0.000 0.222 120 S C 1.046 175.684 174.600 0.064 0.000 0.985 120 S CA -0.253 58.001 58.200 0.090 0.000 0.921 120 S CB -0.296 63.032 63.200 0.213 0.000 0.772 120 S HN 0.114 nan 8.310 nan 0.000 0.529 121 L N 2.401 123.631 121.223 0.012 0.000 2.490 121 L HA 0.253 4.593 4.340 -0.000 0.000 0.274 121 L C 0.384 177.214 176.870 -0.067 0.000 1.201 121 L CA 0.135 54.973 54.840 -0.003 0.000 0.869 121 L CB 0.286 42.317 42.059 -0.046 0.000 1.123 121 L HN 0.298 nan 8.230 nan 0.000 0.484 122 M N 2.190 121.747 119.600 -0.073 0.000 2.528 122 M HA 0.247 4.727 4.480 -0.000 0.000 0.321 122 M C 0.114 176.377 176.300 -0.062 0.000 1.153 122 M CA -0.601 54.647 55.300 -0.087 0.000 0.951 122 M CB 1.424 33.952 32.600 -0.121 0.000 1.705 122 M HN 0.529 nan 8.290 nan 0.000 0.451 123 N N -0.180 118.489 118.700 -0.052 0.000 2.714 123 N HA -0.125 4.615 4.740 -0.000 0.000 0.253 123 N C -1.005 174.496 175.510 -0.015 0.000 1.024 123 N CA -0.111 52.920 53.050 -0.032 0.000 0.726 123 N CB -1.056 37.414 38.487 -0.029 0.000 0.908 123 N HN 0.356 nan 8.380 nan 0.000 0.542 124 V N 0.754 120.653 119.914 -0.025 0.000 2.372 124 V HA 0.114 4.234 4.120 -0.000 0.000 0.261 124 V C 0.371 176.453 176.094 -0.021 0.000 1.055 124 V CA -0.156 62.135 62.300 -0.016 0.000 0.930 124 V CB 0.804 32.604 31.823 -0.039 0.000 1.031 124 V HN 0.214 nan 8.190 nan 0.000 0.479 125 D N 4.424 124.811 120.400 -0.021 0.000 2.225 125 D HA 0.240 4.880 4.640 -0.000 0.000 0.248 125 D C 0.285 176.553 176.300 -0.053 0.000 1.096 125 D CA -0.347 53.633 54.000 -0.033 0.000 0.863 125 D CB 1.450 42.230 40.800 -0.033 0.000 1.156 125 D HN 0.358 nan 8.370 nan 0.000 0.450 126 R N 2.841 123.310 120.500 -0.052 0.000 2.248 126 R HA 0.182 4.521 4.340 -0.000 0.000 0.328 126 R C 0.673 176.910 176.300 -0.104 0.000 1.067 126 R CA -0.160 55.894 56.100 -0.076 0.000 0.924 126 R CB 0.258 30.532 30.300 -0.043 0.000 1.013 126 R HN 0.439 nan 8.270 nan 0.000 0.454 127 L N 3.145 124.255 121.223 -0.187 0.000 2.616 127 L HA 0.386 4.726 4.340 -0.000 0.000 0.229 127 L C 0.898 177.613 176.870 -0.258 0.000 1.110 127 L CA -0.004 54.708 54.840 -0.213 0.000 0.884 127 L CB 0.822 42.725 42.059 -0.260 0.000 1.115 127 L HN 0.780 nan 8.230 nan 0.000 0.481 128 G N 0.017 108.628 108.800 -0.315 0.000 2.519 128 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 128 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 128 G C -1.843 173.081 174.900 0.041 0.000 1.507 128 G CA -0.395 44.631 45.100 -0.122 0.000 0.806 128 G HN -0.219 nan 8.290 nan 0.000 0.523 129 I N 0.692 121.484 120.570 0.371 0.000 2.582 129 I HA 0.490 4.659 4.170 -0.000 0.000 0.292 129 I C -1.475 174.996 176.117 0.591 0.000 1.066 129 I CA -0.930 60.629 61.300 0.432 0.000 1.053 129 I CB 1.931 40.063 38.000 0.222 0.000 1.241 129 I HN 0.638 nan 8.210 nan 0.000 0.421 130 Y N 6.711 127.290 120.300 0.466 0.000 2.386 130 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 130 Y C -1.069 174.977 175.900 0.243 0.000 1.002 130 Y CA -0.820 57.413 58.100 0.222 0.000 1.068 130 Y CB 1.495 39.894 38.460 -0.102 0.000 1.203 130 Y HN 0.406 nan 8.280 nan 0.000 0.443 131 I N 6.051 126.247 120.570 -0.624 0.000 2.331 131 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 131 I C -0.239 175.349 176.117 -0.881 0.000 0.998 131 I CA -0.693 60.310 61.300 -0.495 0.000 1.267 131 I CB 0.986 38.844 38.000 -0.237 0.000 1.386 131 I HN 0.603 nan 8.210 nan 0.000 0.476 132 N N 9.596 128.102 118.700 -0.323 0.000 2.415 132 N HA 0.191 4.930 4.740 -0.000 0.000 0.246 132 N C -1.689 173.814 175.510 -0.012 0.000 1.078 132 N CA -2.151 50.867 53.050 -0.054 0.000 0.942 132 N CB 1.317 39.999 38.487 0.325 0.000 1.140 132 N HN 0.323 nan 8.380 nan 0.000 0.501 133 P HA -0.009 nan 4.420 nan 0.000 0.229 133 P C 0.377 177.695 177.300 0.031 0.000 1.160 133 P CA 0.675 63.770 63.100 -0.008 0.000 0.777 133 P CB 0.620 32.313 31.700 -0.011 0.000 0.814 134 N N 1.131 119.867 118.700 0.060 0.000 2.216 134 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 134 N C 1.214 176.772 175.510 0.079 0.000 1.017 134 N CA 1.339 54.428 53.050 0.066 0.000 0.861 134 N CB -0.646 37.886 38.487 0.075 0.000 0.986 134 N HN 0.339 nan 8.380 nan 0.000 0.428 135 N N -0.093 118.672 118.700 0.109 0.000 2.184 135 N HA 0.046 4.786 4.740 -0.000 0.000 0.206 135 N C -0.813 174.797 175.510 0.167 0.000 1.151 135 N CA 0.019 53.150 53.050 0.136 0.000 0.878 135 N CB -0.139 38.440 38.487 0.153 0.000 1.014 135 N HN 0.039 nan 8.380 nan 0.000 0.512 136 E N 0.205 120.460 120.200 0.092 0.000 2.271 136 E HA -0.170 4.180 4.350 -0.000 0.000 0.223 136 E C -1.131 175.467 176.600 -0.003 0.000 1.223 136 E CA 0.574 56.976 56.400 0.003 0.000 0.704 136 E CB -1.144 28.521 29.700 -0.059 0.000 1.194 136 E HN 0.452 nan 8.360 nan 0.000 0.375 137 E N 0.220 120.454 120.200 0.058 0.000 2.210 137 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 137 E C -0.344 176.250 176.600 -0.010 0.000 0.883 137 E CA -0.777 55.626 56.400 0.006 0.000 0.761 137 E CB 2.218 31.909 29.700 -0.015 0.000 1.156 137 E HN -0.001 nan 8.360 nan 0.000 0.412 138 V N 4.383 124.252 119.914 -0.074 0.000 2.364 138 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 138 V C -0.257 175.837 176.094 0.000 0.000 1.036 138 V CA -0.395 61.912 62.300 0.012 0.000 0.880 138 V CB -0.155 31.670 31.823 0.003 0.000 0.991 138 V HN 0.470 nan 8.190 nan 0.000 0.460 139 F N 3.011 123.079 119.950 0.196 0.000 2.422 139 F HA 0.746 5.272 4.527 -0.000 0.000 0.333 139 F C 0.576 176.588 175.800 0.354 0.000 1.095 139 F CA -0.365 57.818 58.000 0.306 0.000 1.038 139 F CB 1.650 40.915 39.000 0.442 0.000 1.156 139 F HN 0.536 nan 8.300 nan 0.000 0.483 140 A N 3.407 126.464 122.820 0.395 0.000 2.350 140 A HA 0.766 5.086 4.320 -0.000 0.000 0.324 140 A C -1.762 175.830 177.584 0.014 0.000 1.118 140 A CA -0.681 51.463 52.037 0.179 0.000 0.783 140 A CB 1.414 20.461 19.000 0.079 0.000 1.236 140 A HN 0.693 nan 8.150 nan 0.000 0.457 141 L N 3.379 124.347 121.223 -0.424 0.000 2.296 141 L HA 0.738 5.078 4.340 -0.000 0.000 0.286 141 L C -0.320 176.351 176.870 -0.333 0.000 1.023 141 L CA -0.370 54.123 54.840 -0.578 0.000 0.812 141 L CB 1.548 42.770 42.059 -1.395 0.000 1.223 141 L HN 0.865 nan 8.230 nan 0.000 0.421 142 V N 2.873 122.682 119.914 -0.176 0.000 2.960 142 V HA 0.748 4.868 4.120 -0.000 0.000 0.315 142 V C -0.743 175.302 176.094 -0.082 0.000 1.087 142 V CA -0.908 61.328 62.300 -0.107 0.000 0.982 142 V CB 1.877 33.677 31.823 -0.037 0.000 1.039 142 V HN 0.950 nan 8.190 nan 0.000 0.437 143 R N 2.244 122.712 120.500 -0.054 0.000 2.532 143 R HA 0.780 5.120 4.340 -0.000 0.000 0.297 143 R C -0.566 175.758 176.300 0.040 0.000 0.984 143 R CA -0.218 55.876 56.100 -0.011 0.000 0.884 143 R CB 1.853 32.134 30.300 -0.032 0.000 1.182 143 R HN 1.262 nan 8.270 nan 0.000 0.442 144 A N 4.174 127.057 122.820 0.106 0.000 2.309 144 A HA 0.287 4.607 4.320 -0.000 0.000 0.290 144 A C 0.564 178.320 177.584 0.287 0.000 1.206 144 A CA -0.478 51.670 52.037 0.185 0.000 0.850 144 A CB 0.593 19.770 19.000 0.294 0.000 1.118 144 A HN 1.005 nan 8.150 nan 0.000 0.523 145 R N 1.800 122.396 120.500 0.161 0.000 2.193 145 R HA 0.167 4.507 4.340 -0.000 0.000 0.213 145 R C 1.004 177.372 176.300 0.113 0.000 1.055 145 R CA 0.980 57.170 56.100 0.150 0.000 0.995 145 R CB 0.304 30.638 30.300 0.057 0.000 0.893 145 R HN 0.863 nan 8.270 nan 0.000 0.459 146 G N -0.540 108.179 108.800 -0.135 0.000 2.561 146 G HA2 0.418 4.378 3.960 -0.000 0.000 0.310 146 G HA3 0.418 4.378 3.960 -0.000 0.000 0.310 146 G C -1.619 172.840 174.900 -0.736 0.000 1.292 146 G CA -0.762 43.932 45.100 -0.676 0.000 0.811 146 G HN 0.152 nan 8.290 nan 0.000 0.482 147 F N -1.136 118.303 119.950 -0.852 0.000 2.686 147 F HA 0.743 5.269 4.527 -0.000 0.000 0.311 147 F C -1.802 173.841 175.800 -0.262 0.000 1.128 147 F CA -1.224 56.497 58.000 -0.464 0.000 0.946 147 F CB 2.326 41.099 39.000 -0.379 0.000 1.336 147 F HN 0.427 nan 8.300 nan 0.000 0.457 148 D N 2.343 122.490 120.400 -0.421 0.000 2.428 148 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 148 D C 0.610 176.604 176.300 -0.510 0.000 1.123 148 D CA -0.391 53.347 54.000 -0.437 0.000 0.869 148 D CB 1.627 42.317 40.800 -0.184 0.000 1.032 148 D HN 0.800 nan 8.370 nan 0.000 0.506 149 K N 2.663 122.605 120.400 -0.764 0.000 2.211 149 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 149 K C 0.702 177.229 176.600 -0.121 0.000 1.050 149 K CA 0.924 56.924 56.287 -0.478 0.000 0.945 149 K CB 0.283 32.545 32.500 -0.397 0.000 0.732 149 K HN 0.128 nan 8.250 nan 0.000 0.451 150 D N 1.551 121.877 120.400 -0.124 0.000 2.123 150 D HA -0.080 4.559 4.640 -0.000 0.000 0.200 150 D C 2.108 178.409 176.300 0.002 0.000 0.976 150 D CA 1.579 55.557 54.000 -0.038 0.000 0.831 150 D CB -0.265 40.505 40.800 -0.050 0.000 0.974 150 D HN 0.395 nan 8.370 nan 0.000 0.469 151 A N 1.094 123.903 122.820 -0.018 0.000 1.902 151 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 151 A C 2.161 179.785 177.584 0.067 0.000 1.181 151 A CA 1.030 53.080 52.037 0.021 0.000 0.623 151 A CB -0.684 18.321 19.000 0.008 0.000 0.818 151 A HN 0.221 nan 8.150 nan 0.000 0.443 152 L N 0.021 121.303 121.223 0.098 0.000 2.017 152 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 152 L C 2.502 179.440 176.870 0.113 0.000 1.073 152 L CA 2.564 57.498 54.840 0.157 0.000 0.745 152 L CB -0.902 41.345 42.059 0.313 0.000 0.894 152 L HN 0.298 nan 8.230 nan 0.000 0.432 153 S N -0.243 115.522 115.700 0.108 0.000 2.365 153 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 153 S C 1.777 176.487 174.600 0.184 0.000 1.039 153 S CA 1.687 59.955 58.200 0.112 0.000 1.033 153 S CB -0.396 62.895 63.200 0.152 0.000 0.887 153 S HN 0.562 nan 8.310 nan 0.000 0.447 154 E N 0.434 120.733 120.200 0.165 0.000 2.077 154 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 154 E C 2.394 179.070 176.600 0.126 0.000 0.989 154 E CA 1.042 57.535 56.400 0.155 0.000 0.800 154 E CB -0.431 29.318 29.700 0.081 0.000 0.746 154 E HN 0.584 nan 8.360 nan 0.000 0.452 155 G N 1.362 110.216 108.800 0.091 0.000 2.402 155 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 155 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 155 G C 1.643 176.571 174.900 0.048 0.000 1.162 155 G CA 0.290 45.431 45.100 0.070 0.000 0.777 155 G HN 0.075 nan 8.290 nan 0.000 0.539 156 L N -0.425 120.811 121.223 0.021 0.000 2.093 156 L HA -0.030 4.309 4.340 -0.000 0.000 0.208 156 L C 2.701 179.530 176.870 -0.069 0.000 1.085 156 L CA 0.792 55.602 54.840 -0.050 0.000 0.755 156 L CB -0.531 41.467 42.059 -0.101 0.000 0.904 156 L HN 0.218 nan 8.230 nan 0.000 0.435 157 H N 0.566 119.641 119.070 0.008 0.000 2.421 157 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 157 H C 2.063 177.390 175.328 -0.002 0.000 1.087 157 H CA 1.213 57.262 56.048 0.002 0.000 1.330 157 H CB 0.145 29.910 29.762 0.006 0.000 1.388 157 H HN 0.303 nan 8.280 nan 0.000 0.526 158 K N 0.728 121.199 120.400 0.117 0.000 2.365 158 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 158 K C 1.644 178.263 176.600 0.032 0.000 1.045 158 K CA 0.794 57.120 56.287 0.065 0.000 0.962 158 K CB 0.107 32.638 32.500 0.051 0.000 0.759 158 K HN 0.334 nan 8.250 nan 0.000 0.469 159 M N -1.634 117.975 119.600 0.014 0.000 2.637 159 M HA 0.311 4.791 4.480 -0.000 0.000 0.286 159 M C -0.465 175.818 176.300 -0.028 0.000 1.246 159 M CA -0.107 55.185 55.300 -0.013 0.000 0.978 159 M CB 0.677 33.261 32.600 -0.028 0.000 1.417 159 M HN -0.162 nan 8.290 nan 0.000 0.487 160 S N 0.446 116.142 115.700 -0.006 0.000 3.672 160 S HA -0.083 4.387 4.470 -0.000 0.000 0.319 160 S C -0.091 174.488 174.600 -0.035 0.000 1.151 160 S CA 0.316 58.511 58.200 -0.008 0.000 0.911 160 S CB -2.384 60.807 63.200 -0.014 0.000 0.939 160 S HN 0.706 nan 8.310 nan 0.000 0.524 161 L N 1.964 123.153 121.223 -0.058 0.000 2.334 161 L HA 0.498 4.838 4.340 -0.000 0.000 0.277 161 L C 0.723 177.555 176.870 -0.064 0.000 1.075 161 L CA -0.886 53.898 54.840 -0.094 0.000 0.804 161 L CB 0.707 42.676 42.059 -0.151 0.000 1.174 161 L HN 0.282 nan 8.230 nan 0.000 0.438 162 D N 0.930 121.308 120.400 -0.037 0.000 2.411 162 D HA 0.072 4.712 4.640 -0.000 0.000 0.251 162 D C 0.608 176.914 176.300 0.010 0.000 1.201 162 D CA -0.531 53.479 54.000 0.017 0.000 0.996 162 D CB 0.477 41.292 40.800 0.026 0.000 1.101 162 D HN 0.266 nan 8.370 nan 0.000 0.504 163 N N -0.306 118.449 118.700 0.092 0.000 2.061 163 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 163 N C 1.452 176.991 175.510 0.047 0.000 1.030 163 N CA 1.238 54.363 53.050 0.124 0.000 0.856 163 N CB -0.413 38.155 38.487 0.135 0.000 1.023 163 N HN 0.639 nan 8.380 nan 0.000 0.424 164 Q N 0.394 120.217 119.800 0.038 0.000 2.050 164 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 164 Q C 1.877 177.890 176.000 0.022 0.000 0.980 164 Q CA 1.740 57.563 55.803 0.033 0.000 0.840 164 Q CB -0.118 28.641 28.738 0.035 0.000 0.898 164 Q HN 0.372 nan 8.270 nan 0.000 0.424 165 A N 0.083 122.905 122.820 0.005 0.000 1.877 165 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 165 A C 2.250 179.812 177.584 -0.035 0.000 1.186 165 A CA 1.738 53.770 52.037 -0.007 0.000 0.620 165 A CB -0.890 18.085 19.000 -0.042 0.000 0.822 165 A HN 0.310 nan 8.150 nan 0.000 0.443 166 V N 1.013 120.868 119.914 -0.098 0.000 2.343 166 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 166 V C 3.036 179.104 176.094 -0.043 0.000 1.051 166 V CA 2.464 64.676 62.300 -0.147 0.000 1.036 166 V CB -1.022 30.554 31.823 -0.412 0.000 0.654 166 V HN 0.837 nan 8.190 nan 0.000 0.451 167 S N -0.092 115.605 115.700 -0.006 0.000 2.382 167 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 167 S C 1.940 176.570 174.600 0.051 0.000 1.027 167 S CA 1.635 59.859 58.200 0.039 0.000 0.991 167 S CB -0.568 62.662 63.200 0.050 0.000 0.823 167 S HN 0.545 nan 8.310 nan 0.000 0.469 168 I N 1.165 121.762 120.570 0.045 0.000 2.277 168 I HA -0.060 4.110 4.170 -0.000 0.000 0.243 168 I C 2.406 178.562 176.117 0.065 0.000 1.094 168 I CA 0.855 62.189 61.300 0.057 0.000 1.393 168 I CB -0.371 37.667 38.000 0.063 0.000 1.078 168 I HN 0.255 nan 8.210 nan 0.000 0.417 169 L N 0.008 121.265 121.223 0.057 0.000 2.042 169 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 169 L C 2.580 179.492 176.870 0.070 0.000 1.076 169 L CA 1.128 56.005 54.840 0.061 0.000 0.749 169 L CB -0.724 41.358 42.059 0.038 0.000 0.893 169 L HN 0.082 nan 8.230 nan 0.000 0.432 170 V N 0.011 119.981 119.914 0.093 0.000 2.343 170 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 170 V C 2.787 178.996 176.094 0.192 0.000 1.051 170 V CA 1.765 64.170 62.300 0.175 0.000 1.036 170 V CB -0.931 31.003 31.823 0.184 0.000 0.654 170 V HN 0.491 nan 8.190 nan 0.000 0.451 171 A N -0.227 122.672 122.820 0.132 0.000 1.917 171 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 171 A C 2.294 179.936 177.584 0.097 0.000 1.182 171 A CA 1.899 54.007 52.037 0.118 0.000 0.633 171 A CB -0.419 18.631 19.000 0.082 0.000 0.819 171 A HN 0.483 nan 8.150 nan 0.000 0.448 172 K N -0.432 120.008 120.400 0.066 0.000 2.097 172 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 172 K C 1.965 178.563 176.600 -0.003 0.000 1.050 172 K CA 1.323 57.629 56.287 0.032 0.000 0.938 172 K CB -0.557 31.960 32.500 0.028 0.000 0.718 172 K HN 0.391 nan 8.250 nan 0.000 0.442 173 V N 1.904 121.797 119.914 -0.035 0.000 2.358 173 V HA -0.188 3.931 4.120 -0.000 0.000 0.246 173 V C 2.173 178.225 176.094 -0.070 0.000 1.047 173 V CA 1.552 63.735 62.300 -0.196 0.000 1.035 173 V CB -0.436 31.085 31.823 -0.502 0.000 0.658 173 V HN 0.330 nan 8.190 nan 0.000 0.452 174 E N 0.021 120.322 120.200 0.168 0.000 2.085 174 E HA -0.308 4.041 4.350 -0.000 0.000 0.194 174 E C 2.270 179.007 176.600 0.228 0.000 0.994 174 E CA 1.663 58.283 56.400 0.367 0.000 0.801 174 E CB -0.117 29.777 29.700 0.324 0.000 0.743 174 E HN 0.718 nan 8.360 nan 0.000 0.453 175 E N 0.801 121.073 120.200 0.120 0.000 2.110 175 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 175 E C 2.131 178.748 176.600 0.029 0.000 0.988 175 E CA 0.707 57.149 56.400 0.069 0.000 0.804 175 E CB -0.034 29.689 29.700 0.037 0.000 0.745 175 E HN 0.224 nan 8.360 nan 0.000 0.458 176 I N 0.140 120.693 120.570 -0.029 0.000 2.163 176 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 176 I C 1.970 177.981 176.117 -0.177 0.000 1.085 176 I CA 1.143 62.353 61.300 -0.150 0.000 1.347 176 I CB -0.278 37.555 38.000 -0.278 0.000 1.044 176 I HN 0.143 nan 8.210 nan 0.000 0.408 177 F N 1.015 120.962 119.950 -0.006 0.000 2.163 177 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 177 F C 2.577 178.410 175.800 0.055 0.000 1.094 177 F CA 1.494 59.520 58.000 0.043 0.000 1.290 177 F CB -0.459 38.609 39.000 0.114 0.000 1.017 177 F HN -0.050 nan 8.300 nan 0.000 0.483 178 K N 0.473 121.000 120.400 0.213 0.000 2.032 178 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 178 K C 1.464 178.113 176.600 0.081 0.000 1.048 178 K CA 2.162 58.529 56.287 0.134 0.000 0.927 178 K CB -0.297 32.267 32.500 0.106 0.000 0.712 178 K HN 0.106 nan 8.250 nan 0.000 0.441 179 D N 0.348 120.775 120.400 0.044 0.000 2.264 179 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 179 D C 1.977 178.286 176.300 0.015 0.000 0.966 179 D CA 1.382 55.391 54.000 0.015 0.000 0.864 179 D CB -0.044 40.746 40.800 -0.016 0.000 0.933 179 D HN 0.412 nan 8.370 nan 0.000 0.499 180 S N -0.519 115.190 115.700 0.015 0.000 2.447 180 S HA 0.182 4.652 4.470 -0.000 0.000 0.233 180 S C 0.943 175.584 174.600 0.068 0.000 1.006 180 S CA 0.981 59.195 58.200 0.023 0.000 0.957 180 S CB -0.155 63.037 63.200 -0.014 0.000 0.773 180 S HN 0.242 nan 8.310 nan 0.000 0.507 181 V N 0.000 119.960 119.914 0.076 0.000 2.409 181 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 181 V CA 0.000 nan 62.300 nan 0.000 1.235 181 V CB 0.000 nan 31.823 nan 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556