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 3ns6_1_B DATA FIRST_RESID 71 DATA SEQUENCE GPLGSDQYIV VNGAPVIPSA KVPVLKKALT SLFSKAGKVV NMEFPIDEAT DATA SEQUENCE GKTKGFLFVE CGSMNDAKKI IKSFHGKRLD LKHRLFLYTM KDVERYNSD 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.244 71 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 71 G C 0.000 174.897 174.900 -0.004 0.000 0.946 71 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 72 P HA 0.214 nan 4.420 nan 0.000 0.236 72 P C 0.520 177.856 177.300 0.059 0.000 1.177 72 P CA -0.146 62.974 63.100 0.032 0.000 0.773 72 P CB 0.756 32.472 31.700 0.028 0.000 0.878 73 L N 0.839 122.126 121.223 0.107 0.000 2.371 73 L HA 0.524 4.862 4.340 -0.003 0.000 0.272 73 L C 0.778 177.766 176.870 0.197 0.000 1.124 73 L CA -0.367 54.569 54.840 0.161 0.000 0.816 73 L CB 0.764 42.965 42.059 0.236 0.000 1.129 73 L HN -0.005 nan 8.230 nan 0.000 0.448 74 G N 2.363 111.254 108.800 0.150 0.000 2.353 74 G HA2 0.125 4.083 3.960 -0.003 0.000 0.239 74 G HA3 0.125 4.083 3.960 -0.003 0.000 0.239 74 G C 0.750 175.787 174.900 0.229 0.000 1.295 74 G CA 0.152 45.333 45.100 0.134 0.000 0.884 74 G HN 0.834 nan 8.290 nan 0.000 0.537 75 S N 1.227 117.024 115.700 0.162 0.000 2.419 75 S HA -0.161 4.307 4.470 -0.003 0.000 0.235 75 S C 2.005 176.741 174.600 0.227 0.000 1.019 75 S CA 1.621 59.930 58.200 0.181 0.000 0.982 75 S CB -0.160 63.091 63.200 0.084 0.000 0.789 75 S HN 0.883 nan 8.310 nan 0.000 0.490 76 D N 0.999 121.487 120.400 0.146 0.000 2.378 76 D HA -0.102 4.537 4.640 -0.003 0.000 0.227 76 D C 1.257 177.597 176.300 0.066 0.000 1.012 76 D CA 0.505 54.564 54.000 0.098 0.000 0.905 76 D CB -0.440 40.394 40.800 0.057 0.000 0.895 76 D HN 0.410 nan 8.370 nan 0.000 0.532 77 Q N -1.147 118.695 119.800 0.071 0.000 2.319 77 Q HA 0.108 4.446 4.340 -0.003 0.000 0.202 77 Q C -0.504 175.350 176.000 -0.243 0.000 0.896 77 Q CA 0.020 55.755 55.803 -0.114 0.000 0.942 77 Q CB 0.374 28.980 28.738 -0.221 0.000 1.083 77 Q HN 0.397 nan 8.270 nan 0.000 0.510 78 Y N 0.104 120.413 120.300 0.015 0.000 2.352 78 Y HA 0.456 5.004 4.550 -0.003 0.000 0.339 78 Y C -0.103 175.810 175.900 0.021 0.000 0.992 78 Y CA -0.803 57.313 58.100 0.027 0.000 1.100 78 Y CB 1.317 39.799 38.460 0.036 0.000 1.192 78 Y HN -0.097 nan 8.280 nan 0.000 0.458 79 I N 3.383 124.033 120.570 0.134 0.000 2.493 79 I HA 0.420 4.588 4.170 -0.003 0.000 0.298 79 I C -0.931 175.181 176.117 -0.009 0.000 0.998 79 I CA -1.144 60.162 61.300 0.010 0.000 1.137 79 I CB 1.804 39.756 38.000 -0.080 0.000 1.310 79 I HN 0.248 nan 8.210 nan 0.000 0.445 80 V N 6.620 126.393 119.914 -0.235 0.000 2.394 80 V HA 0.324 4.442 4.120 -0.003 0.000 0.282 80 V C -0.023 175.885 176.094 -0.310 0.000 1.031 80 V CA -0.640 61.427 62.300 -0.388 0.000 0.881 80 V CB 1.612 32.927 31.823 -0.847 0.000 0.982 80 V HN 0.361 nan 8.190 nan 0.000 0.451 81 V N 5.712 125.536 119.914 -0.151 0.000 2.398 81 V HA 0.487 4.605 4.120 -0.003 0.000 0.286 81 V C 0.007 176.145 176.094 0.073 0.000 1.026 81 V CA -0.644 61.671 62.300 0.026 0.000 0.868 81 V CB 1.478 33.371 31.823 0.116 0.000 0.982 81 V HN 0.905 nan 8.190 nan 0.000 0.443 82 N N 2.765 121.575 118.700 0.183 0.000 2.362 82 N HA 0.556 5.294 4.740 -0.003 0.000 0.299 82 N C 0.826 176.461 175.510 0.209 0.000 1.170 82 N CA 0.152 53.322 53.050 0.200 0.000 0.825 82 N CB 2.099 40.696 38.487 0.185 0.000 1.299 82 N HN 0.967 nan 8.380 nan 0.000 0.502 83 G N -0.696 108.212 108.800 0.180 0.000 2.141 83 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.242 83 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.242 83 G C 0.156 175.186 174.900 0.217 0.000 0.982 83 G CA 0.219 45.433 45.100 0.189 0.000 0.662 83 G HN 0.865 nan 8.290 nan 0.000 0.527 84 A N 0.147 123.058 122.820 0.152 0.000 2.287 84 A HA 0.783 5.101 4.320 -0.003 0.000 0.273 84 A C -1.634 175.932 177.584 -0.030 0.000 1.091 84 A CA -0.995 51.076 52.037 0.057 0.000 0.817 84 A CB 0.408 19.442 19.000 0.057 0.000 1.069 84 A HN 0.161 nan 8.150 nan 0.000 0.492 85 P HA 0.234 nan 4.420 nan 0.000 0.269 85 P C -0.875 176.362 177.300 -0.105 0.000 1.209 85 P CA -0.048 62.800 63.100 -0.419 0.000 0.776 85 P CB 0.620 31.992 31.700 -0.546 0.000 0.876 86 V N 5.082 124.990 119.914 -0.010 0.000 2.334 86 V HA 0.354 4.473 4.120 -0.003 0.000 0.267 86 V C 0.473 176.555 176.094 -0.019 0.000 1.040 86 V CA 0.025 62.326 62.300 0.002 0.000 0.866 86 V CB -0.537 31.312 31.823 0.043 0.000 1.019 86 V HN 0.386 nan 8.190 nan 0.000 0.468 87 I N 2.994 123.533 120.570 -0.052 0.000 2.994 87 I HA 0.729 4.897 4.170 -0.003 0.000 0.306 87 I C -2.961 173.115 176.117 -0.067 0.000 1.195 87 I CA -3.070 58.191 61.300 -0.064 0.000 1.001 87 I CB 2.630 40.569 38.000 -0.101 0.000 1.244 87 I HN 0.245 nan 8.210 nan 0.000 0.437 88 P HA 0.149 nan 4.420 nan 0.000 0.267 88 P C 0.424 177.675 177.300 -0.081 0.000 1.200 88 P CA 0.032 63.098 63.100 -0.057 0.000 0.772 88 P CB 0.774 32.445 31.700 -0.048 0.000 0.855 89 S N 2.219 117.878 115.700 -0.069 0.000 2.392 89 S HA -0.257 4.211 4.470 -0.003 0.000 0.232 89 S C 1.929 176.471 174.600 -0.096 0.000 1.041 89 S CA 1.826 59.977 58.200 -0.080 0.000 1.026 89 S CB -0.978 62.192 63.200 -0.049 0.000 0.845 89 S HN 0.645 nan 8.310 nan 0.000 0.465 90 A N 1.179 123.952 122.820 -0.078 0.000 2.070 90 A HA -0.085 4.233 4.320 -0.003 0.000 0.220 90 A C 1.888 179.411 177.584 -0.101 0.000 1.159 90 A CA 1.176 53.167 52.037 -0.076 0.000 0.656 90 A CB -0.178 18.788 19.000 -0.057 0.000 0.800 90 A HN 0.239 nan 8.150 nan 0.000 0.453 91 K N -0.256 120.069 120.400 -0.123 0.000 2.404 91 K HA 0.184 4.502 4.320 -0.003 0.000 0.194 91 K C 1.593 178.055 176.600 -0.230 0.000 1.023 91 K CA 0.264 56.462 56.287 -0.149 0.000 1.094 91 K CB -0.088 32.333 32.500 -0.131 0.000 0.841 91 K HN 0.347 nan 8.250 nan 0.000 0.523 92 V N 2.039 121.784 119.914 -0.280 0.000 2.282 92 V HA -0.207 3.911 4.120 -0.003 0.000 0.249 92 V C -0.890 174.950 176.094 -0.424 0.000 1.057 92 V CA 1.963 63.972 62.300 -0.485 0.000 1.032 92 V CB -1.141 30.406 31.823 -0.461 0.000 0.645 92 V HN 0.166 nan 8.190 nan 0.000 0.447 93 P HA -0.105 nan 4.420 nan 0.000 0.216 93 P C 1.878 179.082 177.300 -0.159 0.000 1.150 93 P CA 1.231 64.231 63.100 -0.165 0.000 0.837 93 P CB -0.078 31.559 31.700 -0.104 0.000 0.786 94 V N -0.456 119.359 119.914 -0.164 0.000 2.307 94 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 94 V C 2.366 178.362 176.094 -0.165 0.000 1.045 94 V CA 1.556 63.772 62.300 -0.140 0.000 1.024 94 V CB -1.249 30.500 31.823 -0.123 0.000 0.651 94 V HN 0.062 nan 8.190 nan 0.000 0.449 95 L N 0.447 121.527 121.223 -0.239 0.000 2.093 95 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 95 L C 2.386 179.155 176.870 -0.169 0.000 1.085 95 L CA 2.125 56.821 54.840 -0.241 0.000 0.755 95 L CB -0.832 41.015 42.059 -0.353 0.000 0.904 95 L HN 0.280 nan 8.230 nan 0.000 0.435 96 K N -0.447 119.820 120.400 -0.223 0.000 2.057 96 K HA -0.205 4.113 4.320 -0.003 0.000 0.207 96 K C 2.119 178.711 176.600 -0.012 0.000 1.049 96 K CA 1.615 57.918 56.287 0.027 0.000 0.931 96 K CB -0.043 32.478 32.500 0.035 0.000 0.714 96 K HN 0.319 nan 8.250 nan 0.000 0.440 97 K N 0.010 120.371 120.400 -0.065 0.000 2.097 97 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 97 K C 2.160 178.701 176.600 -0.097 0.000 1.050 97 K CA 1.132 57.380 56.287 -0.065 0.000 0.938 97 K CB -0.119 32.344 32.500 -0.062 0.000 0.718 97 K HN 0.200 nan 8.250 nan 0.000 0.442 98 A N 1.498 124.247 122.820 -0.118 0.000 1.877 98 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 98 A C 2.138 179.578 177.584 -0.241 0.000 1.186 98 A CA 1.292 53.239 52.037 -0.151 0.000 0.620 98 A CB -0.674 18.242 19.000 -0.140 0.000 0.822 98 A HN 0.153 nan 8.150 nan 0.000 0.443 99 L N -0.792 120.268 121.223 -0.272 0.000 2.093 99 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 99 L C 2.785 179.308 176.870 -0.579 0.000 1.085 99 L CA 1.700 56.213 54.840 -0.545 0.000 0.755 99 L CB -0.670 41.141 42.059 -0.413 0.000 0.904 99 L HN 0.363 nan 8.230 nan 0.000 0.435 100 T N -1.559 112.847 114.554 -0.247 0.000 2.777 100 T HA -0.197 4.151 4.350 -0.003 0.000 0.266 100 T C 2.135 176.766 174.700 -0.115 0.000 1.040 100 T CA 1.601 63.629 62.100 -0.120 0.000 1.141 100 T CB -0.129 68.723 68.868 -0.026 0.000 0.868 100 T HN 0.295 nan 8.240 nan 0.000 0.444 101 S N 0.852 116.473 115.700 -0.132 0.000 2.370 101 S HA -0.106 4.362 4.470 -0.003 0.000 0.226 101 S C 2.010 176.532 174.600 -0.129 0.000 1.033 101 S CA 1.070 59.211 58.200 -0.097 0.000 1.011 101 S CB -0.494 62.653 63.200 -0.089 0.000 0.852 101 S HN 0.317 nan 8.310 nan 0.000 0.457 102 L N 0.836 121.892 121.223 -0.278 0.000 1.976 102 L HA 0.082 4.420 4.340 -0.003 0.000 0.209 102 L C 2.092 178.736 176.870 -0.377 0.000 1.071 102 L CA 2.038 56.630 54.840 -0.414 0.000 0.746 102 L CB -0.941 40.712 42.059 -0.676 0.000 0.890 102 L HN 0.501 nan 8.230 nan 0.000 0.432 103 F N -1.236 118.484 119.950 -0.383 0.000 2.293 103 F HA -0.162 4.363 4.527 -0.005 0.000 0.300 103 F C 2.420 178.241 175.800 0.036 0.000 1.086 103 F CA 0.490 58.373 58.000 -0.196 0.000 1.375 103 F CB -0.326 38.617 39.000 -0.095 0.000 1.045 103 F HN 0.078 nan 8.300 nan 0.000 0.516 104 S N 0.175 115.976 115.700 0.168 0.000 2.442 104 S HA -0.167 4.301 4.470 -0.003 0.000 0.236 104 S C 1.686 176.373 174.600 0.145 0.000 1.007 104 S CA 0.947 59.225 58.200 0.129 0.000 0.965 104 S CB -0.262 62.977 63.200 0.066 0.000 0.773 104 S HN 0.376 nan 8.310 nan 0.000 0.504 105 K N 0.959 121.476 120.400 0.195 0.000 2.211 105 K HA 0.030 4.348 4.320 -0.003 0.000 0.203 105 K C 1.981 178.709 176.600 0.214 0.000 1.050 105 K CA 1.158 57.572 56.287 0.211 0.000 0.945 105 K CB -0.104 32.568 32.500 0.287 0.000 0.732 105 K HN 0.358 nan 8.250 nan 0.000 0.451 106 A N 0.645 123.637 122.820 0.287 0.000 2.055 106 A HA 0.310 4.628 4.320 -0.003 0.000 0.205 106 A C 0.833 178.481 177.584 0.107 0.000 1.235 106 A CA 0.752 52.893 52.037 0.174 0.000 0.822 106 A CB 0.656 19.765 19.000 0.182 0.000 0.903 106 A HN 0.300 nan 8.150 nan 0.000 0.473 107 G N -0.829 108.044 108.800 0.122 0.000 2.576 107 G HA2 0.436 4.394 3.960 -0.003 0.000 0.290 107 G HA3 0.436 4.394 3.960 -0.003 0.000 0.290 107 G C -1.314 173.626 174.900 0.067 0.000 1.442 107 G CA -0.674 44.465 45.100 0.066 0.000 0.792 107 G HN 0.214 nan 8.290 nan 0.000 0.491 108 K N 0.530 120.952 120.400 0.035 0.000 2.383 108 K HA 0.432 4.750 4.320 -0.003 0.000 0.286 108 K C -0.371 176.246 176.600 0.028 0.000 1.051 108 K CA -0.271 56.034 56.287 0.030 0.000 0.974 108 K CB 0.676 33.182 32.500 0.010 0.000 0.968 108 K HN 0.178 nan 8.250 nan 0.000 0.475 109 V N 6.042 125.986 119.914 0.049 0.000 2.383 109 V HA 0.057 4.175 4.120 -0.003 0.000 0.275 109 V C 1.033 177.145 176.094 0.029 0.000 1.036 109 V CA -0.472 61.861 62.300 0.055 0.000 0.889 109 V CB 1.388 33.273 31.823 0.102 0.000 0.985 109 V HN 0.725 nan 8.190 nan 0.000 0.459 110 V N 3.870 123.788 119.914 0.007 0.000 2.492 110 V HA 0.170 4.288 4.120 -0.003 0.000 0.241 110 V C 0.635 176.744 176.094 0.026 0.000 1.041 110 V CA 1.117 63.419 62.300 0.003 0.000 1.057 110 V CB -0.106 31.700 31.823 -0.028 0.000 0.711 110 V HN 0.929 nan 8.190 nan 0.000 0.468 111 N N -1.345 117.377 118.700 0.037 0.000 2.859 111 N HA 0.512 5.250 4.740 -0.003 0.000 0.250 111 N C -1.482 174.076 175.510 0.080 0.000 1.341 111 N CA -0.461 52.627 53.050 0.064 0.000 0.881 111 N CB 1.645 40.173 38.487 0.069 0.000 1.516 111 N HN 0.013 nan 8.380 nan 0.000 0.503 112 M N 0.888 120.545 119.600 0.094 0.000 2.501 112 M HA 0.380 4.858 4.480 -0.003 0.000 0.293 112 M C -1.275 175.068 176.300 0.072 0.000 1.192 112 M CA -0.682 54.648 55.300 0.051 0.000 0.886 112 M CB 2.642 35.267 32.600 0.042 0.000 1.710 112 M HN 0.514 nan 8.290 nan 0.000 0.457 113 E N 2.221 122.412 120.200 -0.016 0.000 2.246 113 E HA 0.513 4.861 4.350 -0.003 0.000 0.266 113 E C -1.989 174.565 176.600 -0.077 0.000 0.880 113 E CA -0.404 56.051 56.400 0.092 0.000 0.762 113 E CB 1.592 31.401 29.700 0.182 0.000 1.180 113 E HN 0.542 nan 8.360 nan 0.000 0.416 114 F N 5.039 125.017 119.950 0.046 0.000 2.347 114 F HA 0.368 4.893 4.527 -0.004 0.000 0.366 114 F C -1.977 173.783 175.800 -0.067 0.000 1.107 114 F CA -2.022 55.946 58.000 -0.054 0.000 1.058 114 F CB 1.393 40.346 39.000 -0.078 0.000 1.236 114 F HN 0.305 nan 8.300 nan 0.000 0.456 115 P HA 0.074 nan 4.420 nan 0.000 0.266 115 P C -0.627 176.638 177.300 -0.059 0.000 1.195 115 P CA 0.135 63.207 63.100 -0.046 0.000 0.768 115 P CB 0.670 32.237 31.700 -0.222 0.000 0.838 116 I N 1.899 122.463 120.570 -0.011 0.000 2.436 116 I HA 0.211 4.379 4.170 -0.003 0.000 0.289 116 I C 0.133 176.249 176.117 -0.001 0.000 1.010 116 I CA -0.899 60.395 61.300 -0.011 0.000 1.098 116 I CB 1.504 39.506 38.000 0.003 0.000 1.266 116 I HN 0.315 nan 8.210 nan 0.000 0.434 117 D N 4.553 124.950 120.400 -0.004 0.000 2.371 117 D HA 0.013 4.651 4.640 -0.003 0.000 0.256 117 D C 1.206 177.514 176.300 0.014 0.000 1.193 117 D CA 0.269 54.278 54.000 0.015 0.000 0.881 117 D CB 1.240 42.050 40.800 0.018 0.000 1.143 117 D HN 0.632 nan 8.370 nan 0.000 0.473 118 E N 3.294 123.507 120.200 0.021 0.000 2.051 118 E HA -0.267 4.081 4.350 -0.003 0.000 0.192 118 E C 1.610 178.218 176.600 0.013 0.000 0.991 118 E CA 1.166 57.576 56.400 0.017 0.000 0.799 118 E CB -0.021 29.692 29.700 0.021 0.000 0.748 118 E HN 0.617 nan 8.360 nan 0.000 0.449 119 A N 0.305 123.135 122.820 0.016 0.000 1.930 119 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 119 A C 2.322 179.912 177.584 0.010 0.000 1.175 119 A CA 2.167 54.212 52.037 0.013 0.000 0.627 119 A CB -0.635 18.374 19.000 0.016 0.000 0.815 119 A HN 0.505 nan 8.150 nan 0.000 0.443 120 T N -5.382 109.178 114.554 0.009 0.000 3.022 120 T HA 0.408 4.756 4.350 -0.003 0.000 0.250 120 T C 1.396 176.096 174.700 -0.001 0.000 1.060 120 T CA 1.102 63.205 62.100 0.005 0.000 1.013 120 T CB 0.151 69.023 68.868 0.007 0.000 0.982 120 T HN 1.675 nan 8.240 nan 0.000 0.508 121 G N 1.727 110.525 108.800 -0.002 0.000 2.168 121 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.257 121 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.257 121 G C -0.128 174.761 174.900 -0.018 0.000 0.997 121 G CA 0.430 45.524 45.100 -0.009 0.000 0.708 121 G HN 0.686 nan 8.290 nan 0.000 0.520 122 K N 0.461 120.851 120.400 -0.016 0.000 2.221 122 K HA 0.603 4.921 4.320 -0.003 0.000 0.243 122 K C 0.997 177.577 176.600 -0.033 0.000 0.968 122 K CA -0.188 56.084 56.287 -0.026 0.000 0.846 122 K CB 1.230 33.721 32.500 -0.016 0.000 1.141 122 K HN 0.282 nan 8.250 nan 0.000 0.434 123 T N -1.028 113.498 114.554 -0.046 0.000 2.791 123 T HA 0.049 4.397 4.350 -0.003 0.000 0.323 123 T C 0.765 175.426 174.700 -0.066 0.000 1.082 123 T CA -0.091 61.978 62.100 -0.051 0.000 1.084 123 T CB 0.535 69.383 68.868 -0.033 0.000 0.992 123 T HN 0.509 nan 8.240 nan 0.000 0.547 124 K N 0.397 120.703 120.400 -0.156 0.000 2.367 124 K HA 0.271 4.589 4.320 -0.003 0.000 0.194 124 K C 1.625 178.195 176.600 -0.050 0.000 1.027 124 K CA 0.416 56.609 56.287 -0.155 0.000 1.075 124 K CB 0.136 32.412 32.500 -0.374 0.000 0.845 124 K HN 1.002 nan 8.250 nan 0.000 0.529 125 G N 1.807 110.571 108.800 -0.060 0.000 2.176 125 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.232 125 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.232 125 G C -0.043 174.935 174.900 0.130 0.000 0.986 125 G CA 0.254 45.395 45.100 0.070 0.000 0.643 125 G HN 0.343 nan 8.290 nan 0.000 0.522 126 F N -0.486 119.434 119.950 -0.050 0.000 2.643 126 F HA 0.897 5.422 4.527 -0.003 0.000 0.314 126 F C -0.501 175.120 175.800 -0.298 0.000 1.096 126 F CA -1.279 56.626 58.000 -0.158 0.000 0.953 126 F CB 1.252 40.145 39.000 -0.178 0.000 1.345 126 F HN 0.554 nan 8.300 nan 0.000 0.468 127 L N -1.015 119.978 121.223 -0.383 0.000 2.801 127 L HA 0.811 5.149 4.340 -0.003 0.000 0.264 127 L C -2.130 174.308 176.870 -0.719 0.000 1.086 127 L CA -0.999 53.431 54.840 -0.683 0.000 0.920 127 L CB 2.042 43.580 42.059 -0.868 0.000 1.529 127 L HN 0.651 nan 8.230 nan 0.000 0.399 128 F N 0.245 120.089 119.950 -0.177 0.000 2.532 128 F HA 0.824 5.349 4.527 -0.003 0.000 0.321 128 F C -0.339 175.426 175.800 -0.060 0.000 1.089 128 F CA -0.899 57.068 58.000 -0.055 0.000 0.926 128 F CB 2.374 41.379 39.000 0.009 0.000 1.168 128 F HN 0.206 nan 8.300 nan 0.000 0.459 129 V N 1.772 121.796 119.914 0.185 0.000 2.483 129 V HA 0.306 4.424 4.120 -0.003 0.000 0.297 129 V C -0.521 175.630 176.094 0.096 0.000 1.027 129 V CA -0.989 61.382 62.300 0.118 0.000 0.855 129 V CB 1.684 33.568 31.823 0.102 0.000 0.995 129 V HN 0.774 nan 8.190 nan 0.000 0.424 130 E N 3.545 123.767 120.200 0.036 0.000 2.167 130 E HA 0.383 4.731 4.350 -0.003 0.000 0.284 130 E C -0.824 175.669 176.600 -0.177 0.000 1.016 130 E CA -0.379 55.891 56.400 -0.217 0.000 0.817 130 E CB 1.003 30.607 29.700 -0.161 0.000 1.080 130 E HN 0.791 nan 8.360 nan 0.000 0.397 131 C N 2.624 121.780 119.300 -0.241 0.000 2.325 131 C HA 0.435 4.893 4.460 -0.003 0.000 0.370 131 C C 1.837 176.741 174.990 -0.143 0.000 1.217 131 C CA -0.280 58.656 59.018 -0.136 0.000 2.254 131 C CB 1.008 28.680 27.740 -0.113 0.000 2.282 131 C HN 1.002 nan 8.230 nan 0.000 0.564 132 G N 0.220 108.973 108.800 -0.078 0.000 2.509 132 G HA2 0.248 4.206 3.960 -0.003 0.000 0.218 132 G HA3 0.248 4.206 3.960 -0.003 0.000 0.218 132 G C 0.359 175.220 174.900 -0.064 0.000 1.124 132 G CA 1.269 46.333 45.100 -0.061 0.000 0.776 132 G HN 1.078 nan 8.290 nan 0.000 0.547 133 S N -2.442 113.216 115.700 -0.071 0.000 2.627 133 S HA 0.317 4.785 4.470 -0.003 0.000 0.268 133 S C 0.642 175.209 174.600 -0.055 0.000 1.130 133 S CA -0.131 58.036 58.200 -0.054 0.000 0.819 133 S CB 0.676 63.857 63.200 -0.032 0.000 1.100 133 S HN -0.097 nan 8.310 nan 0.000 0.465 134 M N 1.598 121.177 119.600 -0.037 0.000 2.159 134 M HA -0.061 4.418 4.480 -0.003 0.000 0.263 134 M C 1.428 177.711 176.300 -0.029 0.000 1.063 134 M CA 2.440 57.723 55.300 -0.027 0.000 1.110 134 M CB -1.475 31.120 32.600 -0.009 0.000 1.374 134 M HN 0.883 nan 8.290 nan 0.000 0.411 135 N N 1.086 119.771 118.700 -0.026 0.000 2.142 135 N HA -0.160 4.578 4.740 -0.003 0.000 0.186 135 N C 1.201 176.693 175.510 -0.029 0.000 1.023 135 N CA 1.766 54.801 53.050 -0.025 0.000 0.852 135 N CB -0.261 38.215 38.487 -0.019 0.000 0.998 135 N HN 0.344 nan 8.380 nan 0.000 0.424 136 D N 0.036 120.418 120.400 -0.030 0.000 2.123 136 D HA -0.134 4.504 4.640 -0.003 0.000 0.196 136 D C 1.711 177.984 176.300 -0.044 0.000 0.992 136 D CA 1.394 55.377 54.000 -0.028 0.000 0.833 136 D CB -0.411 40.372 40.800 -0.027 0.000 0.954 136 D HN 0.413 nan 8.370 nan 0.000 0.455 137 A N 1.193 123.978 122.820 -0.058 0.000 1.902 137 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 137 A C 2.111 179.650 177.584 -0.074 0.000 1.181 137 A CA 1.469 53.461 52.037 -0.075 0.000 0.623 137 A CB -0.377 18.584 19.000 -0.064 0.000 0.818 137 A HN 0.136 nan 8.150 nan 0.000 0.443 138 K N -0.182 120.184 120.400 -0.056 0.000 2.057 138 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 138 K C 2.078 178.636 176.600 -0.069 0.000 1.049 138 K CA 1.739 57.990 56.287 -0.060 0.000 0.931 138 K CB -0.161 32.312 32.500 -0.045 0.000 0.714 138 K HN 0.439 nan 8.250 nan 0.000 0.440 139 K N 0.549 120.915 120.400 -0.057 0.000 2.097 139 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 139 K C 2.085 178.643 176.600 -0.070 0.000 1.050 139 K CA 1.086 57.338 56.287 -0.059 0.000 0.938 139 K CB -0.076 32.403 32.500 -0.034 0.000 0.718 139 K HN 0.094 nan 8.250 nan 0.000 0.442 140 I N 1.067 121.605 120.570 -0.054 0.000 2.226 140 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 140 I C 2.206 178.271 176.117 -0.088 0.000 1.100 140 I CA 1.247 62.523 61.300 -0.039 0.000 1.374 140 I CB -0.229 37.670 38.000 -0.168 0.000 1.057 140 I HN 0.109 nan 8.210 nan 0.000 0.413 141 I N 0.680 121.176 120.570 -0.123 0.000 2.179 141 I HA -0.339 3.829 4.170 -0.003 0.000 0.242 141 I C 2.647 178.711 176.117 -0.088 0.000 1.088 141 I CA 1.514 62.748 61.300 -0.109 0.000 1.357 141 I CB -0.437 37.480 38.000 -0.137 0.000 1.051 141 I HN 0.201 nan 8.210 nan 0.000 0.409 142 K N 0.754 121.087 120.400 -0.111 0.000 2.063 142 K HA -0.177 4.142 4.320 -0.003 0.000 0.208 142 K C 2.220 178.721 176.600 -0.164 0.000 1.048 142 K CA 1.893 58.111 56.287 -0.115 0.000 0.928 142 K CB 0.011 32.446 32.500 -0.107 0.000 0.713 142 K HN 0.151 nan 8.250 nan 0.000 0.442 143 S N -0.465 115.068 115.700 -0.279 0.000 2.414 143 S HA 0.002 4.470 4.470 -0.003 0.000 0.227 143 S C 1.066 175.240 174.600 -0.709 0.000 1.022 143 S CA 0.856 58.700 58.200 -0.592 0.000 0.958 143 S CB -0.026 62.612 63.200 -0.937 0.000 0.797 143 S HN 0.286 nan 8.310 nan 0.000 0.493 144 F N -0.630 119.338 119.950 0.030 0.000 2.728 144 F HA 0.347 4.872 4.527 -0.004 0.000 0.314 144 F C 0.648 176.493 175.800 0.075 0.000 1.094 144 F CA -0.921 57.129 58.000 0.084 0.000 1.217 144 F CB -0.401 38.712 39.000 0.188 0.000 1.056 144 F HN 0.092 nan 8.300 nan 0.000 0.577 145 H N 0.467 119.555 119.070 0.030 0.000 3.004 145 H HA 0.393 4.947 4.556 -0.004 0.000 0.316 145 H C 1.303 176.611 175.328 -0.032 0.000 1.014 145 H CA 0.855 56.871 56.048 -0.055 0.000 1.454 145 H CB 0.395 30.046 29.762 -0.185 0.000 1.472 145 H HN 0.436 nan 8.280 nan 0.000 0.571 146 G N 3.720 112.246 108.800 -0.458 0.000 2.159 146 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.256 146 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.256 146 G C 0.018 174.888 174.900 -0.050 0.000 0.977 146 G CA 0.347 45.281 45.100 -0.277 0.000 0.652 146 G HN 0.662 nan 8.290 nan 0.000 0.531 147 K N -0.162 120.264 120.400 0.042 0.000 2.166 147 K HA 0.579 4.898 4.320 -0.003 0.000 0.245 147 K C 0.282 176.959 176.600 0.128 0.000 0.967 147 K CA -1.000 55.352 56.287 0.108 0.000 0.863 147 K CB 1.476 34.090 32.500 0.189 0.000 1.107 147 K HN 0.145 nan 8.250 nan 0.000 0.436 148 R N 1.613 122.180 120.500 0.111 0.000 2.267 148 R HA 0.041 4.379 4.340 -0.003 0.000 0.319 148 R C 1.199 177.558 176.300 0.097 0.000 1.067 148 R CA -0.267 55.892 56.100 0.099 0.000 0.936 148 R CB 0.468 30.812 30.300 0.073 0.000 1.006 148 R HN 0.476 nan 8.270 nan 0.000 0.452 149 L N 2.556 123.833 121.223 0.090 0.000 2.027 149 L HA -0.078 4.261 4.340 -0.003 0.000 0.206 149 L C 0.247 177.137 176.870 0.032 0.000 1.074 149 L CA 1.948 56.805 54.840 0.028 0.000 0.745 149 L CB -0.131 41.930 42.059 0.003 0.000 0.898 149 L HN 0.775 nan 8.230 nan 0.000 0.433 150 D N -3.303 117.147 120.400 0.084 0.000 2.664 150 D HA 0.170 4.808 4.640 -0.003 0.000 0.292 150 D C 0.723 177.077 176.300 0.091 0.000 1.214 150 D CA -0.507 53.541 54.000 0.081 0.000 0.932 150 D CB -0.095 40.756 40.800 0.085 0.000 1.420 150 D HN -0.033 nan 8.370 nan 0.000 0.471 151 L N -0.784 120.477 121.223 0.064 0.000 2.265 151 L HA -0.023 4.315 4.340 -0.003 0.000 0.215 151 L C 1.684 178.556 176.870 0.004 0.000 1.117 151 L CA 1.018 55.878 54.840 0.034 0.000 0.782 151 L CB -0.373 41.699 42.059 0.021 0.000 0.914 151 L HN 0.342 nan 8.230 nan 0.000 0.441 152 K N -1.332 119.065 120.400 -0.004 0.000 2.358 152 K HA 0.152 4.470 4.320 -0.003 0.000 0.197 152 K C -0.565 175.760 176.600 -0.459 0.000 1.025 152 K CA 0.025 56.198 56.287 -0.192 0.000 1.104 152 K CB 0.481 32.848 32.500 -0.221 0.000 0.855 152 K HN 0.279 nan 8.250 nan 0.000 0.531 153 H N 0.302 119.386 119.070 0.023 0.000 3.092 153 H HA 0.229 4.783 4.556 -0.004 0.000 0.308 153 H C -1.064 174.291 175.328 0.044 0.000 1.047 153 H CA -0.626 55.442 56.048 0.033 0.000 1.466 153 H CB 1.007 30.787 29.762 0.029 0.000 1.597 153 H HN -0.096 nan 8.280 nan 0.000 0.512 154 R N 3.553 124.122 120.500 0.114 0.000 2.308 154 R HA 0.382 4.720 4.340 -0.003 0.000 0.305 154 R C -0.797 175.588 176.300 0.143 0.000 1.053 154 R CA -0.543 55.621 56.100 0.106 0.000 0.957 154 R CB 0.611 30.950 30.300 0.064 0.000 1.022 154 R HN 0.519 nan 8.270 nan 0.000 0.461 155 L N 4.875 126.188 121.223 0.149 0.000 2.357 155 L HA 0.464 4.802 4.340 -0.003 0.000 0.273 155 L C -0.426 176.548 176.870 0.173 0.000 1.080 155 L CA -0.558 54.398 54.840 0.194 0.000 0.803 155 L CB 0.992 43.193 42.059 0.236 0.000 1.174 155 L HN 0.601 nan 8.230 nan 0.000 0.443 156 F N 3.025 123.021 119.950 0.077 0.000 2.539 156 F HA 0.596 5.127 4.527 0.007 0.000 0.318 156 F C -1.362 174.607 175.800 0.282 0.000 1.135 156 F CA -0.781 57.276 58.000 0.096 0.000 0.915 156 F CB 1.377 40.437 39.000 0.101 0.000 1.176 156 F HN 0.157 nan 8.300 nan 0.000 0.440 157 L N 6.877 128.398 121.223 0.496 0.000 2.342 157 L HA 0.600 4.939 4.340 -0.003 0.000 0.271 157 L C -1.027 175.971 176.870 0.213 0.000 1.008 157 L CA -0.968 54.030 54.840 0.264 0.000 0.818 157 L CB 1.794 43.902 42.059 0.082 0.000 1.296 157 L HN 0.645 nan 8.230 nan 0.000 0.427 158 Y N -1.816 118.564 120.300 0.133 0.000 2.655 158 Y HA 0.787 5.335 4.550 -0.003 0.000 0.336 158 Y C -0.620 175.318 175.900 0.063 0.000 1.154 158 Y CA -1.139 57.002 58.100 0.069 0.000 1.055 158 Y CB 1.112 39.671 38.460 0.164 0.000 1.295 158 Y HN 0.381 nan 8.280 nan 0.000 0.465 159 T N 2.972 117.678 114.554 0.253 0.000 2.875 159 T HA 0.176 4.524 4.350 -0.003 0.000 0.284 159 T C 1.083 175.935 174.700 0.254 0.000 0.995 159 T CA -0.722 61.477 62.100 0.165 0.000 1.060 159 T CB 0.959 69.896 68.868 0.115 0.000 0.967 159 T HN 0.704 nan 8.240 nan 0.000 0.476 160 M N 1.805 121.523 119.600 0.196 0.000 2.358 160 M HA -0.052 4.426 4.480 -0.003 0.000 0.264 160 M C 2.032 178.430 176.300 0.163 0.000 1.064 160 M CA 1.182 56.601 55.300 0.198 0.000 1.093 160 M CB -0.975 31.711 32.600 0.144 0.000 1.401 160 M HN 0.440 nan 8.290 nan 0.000 0.440 161 K N 1.208 121.694 120.400 0.143 0.000 2.103 161 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 161 K C 1.289 177.954 176.600 0.109 0.000 1.048 161 K CA 1.567 57.919 56.287 0.108 0.000 0.930 161 K CB -0.326 32.226 32.500 0.087 0.000 0.716 161 K HN 0.236 nan 8.250 nan 0.000 0.444 162 D N -0.546 119.935 120.400 0.135 0.000 2.178 162 D HA -0.090 4.548 4.640 -0.003 0.000 0.202 162 D C 1.798 178.163 176.300 0.109 0.000 0.974 162 D CA 0.970 55.029 54.000 0.099 0.000 0.841 162 D CB 0.097 40.933 40.800 0.060 0.000 0.953 162 D HN 0.051 nan 8.370 nan 0.000 0.478 163 V N 0.943 120.950 119.914 0.155 0.000 2.323 163 V HA -0.179 3.940 4.120 -0.003 0.000 0.244 163 V C 2.463 178.651 176.094 0.156 0.000 1.041 163 V CA 1.484 63.885 62.300 0.169 0.000 1.025 163 V CB -0.424 31.521 31.823 0.204 0.000 0.656 163 V HN 0.181 nan 8.190 nan 0.000 0.451 164 E N 0.430 120.697 120.200 0.112 0.000 2.097 164 E HA -0.287 4.061 4.350 -0.003 0.000 0.196 164 E C 2.422 179.065 176.600 0.072 0.000 1.000 164 E CA 1.692 58.136 56.400 0.073 0.000 0.804 164 E CB -0.056 29.675 29.700 0.052 0.000 0.740 164 E HN 0.523 nan 8.360 nan 0.000 0.454 165 R N -0.804 119.748 120.500 0.086 0.000 2.081 165 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 165 R C 2.413 178.770 176.300 0.096 0.000 1.131 165 R CA 1.601 57.746 56.100 0.076 0.000 0.960 165 R CB -0.543 29.802 30.300 0.075 0.000 0.856 165 R HN 0.319 nan 8.270 nan 0.000 0.436 166 Y N 1.546 121.845 120.300 -0.001 0.000 2.224 166 Y HA -0.134 4.413 4.550 -0.004 0.000 0.289 166 Y C 1.185 177.081 175.900 -0.007 0.000 1.146 166 Y CA 1.439 59.532 58.100 -0.010 0.000 1.182 166 Y CB 0.036 38.484 38.460 -0.020 0.000 0.983 166 Y HN -0.018 nan 8.280 nan 0.000 0.524 167 N N -0.311 118.384 118.700 -0.008 0.000 2.268 167 N HA 0.007 4.745 4.740 -0.003 0.000 0.204 167 N C 1.624 177.094 175.510 -0.067 0.000 1.124 167 N CA 0.770 53.762 53.050 -0.096 0.000 0.838 167 N CB -0.108 38.385 38.487 0.009 0.000 0.994 167 N HN 0.472 nan 8.380 nan 0.000 0.489 168 S N -0.853 114.818 115.700 -0.048 0.000 2.423 168 S HA -0.036 4.432 4.470 -0.003 0.000 0.231 168 S C 0.750 175.324 174.600 -0.044 0.000 1.014 168 S CA 0.533 58.715 58.200 -0.030 0.000 0.965 168 S CB 0.116 63.308 63.200 -0.013 0.000 0.785 168 S HN 0.066 nan 8.310 nan 0.000 0.495 169 D N 0.000 120.359 120.400 -0.069 0.000 6.856 169 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 169 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 169 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 169 D HN 0.000 nan 8.370 nan 0.000 0.683