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 1gkd_1_A DATA FIRST_RESID 110 DATA SEQUENCE FEGDLKWHHH NITYWIQNYS EDLPRAVIDD AFARAFALWS AVTPLTFTRV DATA SEQUENCE YSRDADIVIQ FGVAEHGDGY PFDGKDGLLA HAFPPGPGIQ GDAHFDDDEL DATA SEQUENCE WSLGKGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQGYSLFLVA AHQFGHALGL DATA SEQUENCE DHSSVPEALM YPMYRFTEGP PLHKDDVNGI RHLY 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 110 F HA 0.000 nan 4.527 nan 0.000 0.279 110 F C 0.000 175.574 175.800 -0.377 0.000 0.967 110 F CA 0.000 57.748 58.000 -0.421 0.000 1.383 110 F CB 0.000 38.612 39.000 -0.647 0.000 1.145 111 E N 1.227 121.350 120.200 -0.128 0.000 2.873 111 E HA 0.444 4.796 4.350 0.004 0.000 0.232 111 E C 0.535 177.072 176.600 -0.105 0.000 1.123 111 E CA -0.108 56.212 56.400 -0.133 0.000 0.809 111 E CB 1.515 31.144 29.700 -0.118 0.000 1.366 111 E HN 0.349 nan 8.360 nan 0.000 0.400 112 G N 0.556 109.288 108.800 -0.114 0.000 2.510 112 G HA2 0.238 4.200 3.960 0.004 0.000 0.280 112 G HA3 0.238 4.200 3.960 0.004 0.000 0.280 112 G C 0.140 174.983 174.900 -0.094 0.000 1.386 112 G CA -0.237 44.798 45.100 -0.107 0.000 1.047 112 G HN 0.193 nan 8.290 nan 0.000 0.527 113 D N -0.139 120.203 120.400 -0.097 0.000 2.837 113 D HA 0.233 4.875 4.640 0.004 0.000 0.340 113 D C -0.213 176.026 176.300 -0.101 0.000 1.451 113 D CA 0.153 54.103 54.000 -0.083 0.000 0.798 113 D CB 0.750 41.514 40.800 -0.060 0.000 1.169 113 D HN 0.074 nan 8.370 nan 0.000 0.449 114 L N 0.521 121.657 121.223 -0.146 0.000 2.323 114 L HA 0.538 4.881 4.340 0.004 0.000 0.265 114 L C 0.088 176.817 176.870 -0.236 0.000 1.012 114 L CA -0.970 53.757 54.840 -0.188 0.000 0.820 114 L CB 2.212 44.128 42.059 -0.239 0.000 1.334 114 L HN -0.161 nan 8.230 nan 0.000 0.427 115 K N -0.245 120.019 120.400 -0.226 0.000 2.378 115 K HA 0.533 4.855 4.320 0.004 0.000 0.244 115 K C -1.655 174.858 176.600 -0.146 0.000 1.039 115 K CA -0.935 55.236 56.287 -0.195 0.000 0.863 115 K CB 1.287 33.648 32.500 -0.231 0.000 1.326 115 K HN 0.338 nan 8.250 nan 0.000 0.460 116 W N 1.084 122.502 121.300 0.197 0.000 2.218 116 W HA 0.231 4.893 4.660 0.003 0.000 0.326 116 W C 0.931 177.616 176.519 0.277 0.000 1.276 116 W CA -0.178 57.248 57.345 0.135 0.000 1.210 116 W CB 0.561 30.010 29.460 -0.017 0.000 1.143 116 W HN 0.687 nan 8.180 nan 0.000 0.563 117 H N 0.782 120.107 119.070 0.425 0.000 2.539 117 H HA -0.012 4.546 4.556 0.004 0.000 0.267 117 H C 0.307 175.802 175.328 0.280 0.000 0.982 117 H CA -0.046 56.175 56.048 0.289 0.000 1.146 117 H CB 0.222 30.110 29.762 0.211 0.000 1.382 117 H HN 0.316 nan 8.280 nan 0.000 0.577 118 H N -2.303 116.957 119.070 0.317 0.000 2.797 118 H HA 0.207 4.765 4.556 0.003 0.000 0.372 118 H C -0.285 175.166 175.328 0.205 0.000 1.168 118 H CA -0.757 55.360 56.048 0.116 0.000 1.163 118 H CB 0.884 30.673 29.762 0.045 0.000 1.778 118 H HN 0.242 nan 8.280 nan 0.000 0.551 119 H N -0.357 118.699 119.070 -0.024 0.000 2.740 119 H HA 0.164 4.722 4.556 0.004 0.000 0.265 119 H C -0.102 175.050 175.328 -0.293 0.000 0.978 119 H CA -0.349 55.588 56.048 -0.185 0.000 1.198 119 H CB 0.832 30.538 29.762 -0.093 0.000 1.467 119 H HN 0.446 nan 8.280 nan 0.000 0.511 120 N N 2.082 120.762 118.700 -0.034 0.000 2.918 120 N HA 0.150 4.892 4.740 0.004 0.000 0.247 120 N C -0.688 174.755 175.510 -0.112 0.000 1.117 120 N CA 0.075 53.063 53.050 -0.102 0.000 1.005 120 N CB 0.649 39.121 38.487 -0.025 0.000 1.297 120 N HN 0.264 nan 8.380 nan 0.000 0.513 121 I N 1.208 121.544 120.570 -0.391 0.000 2.474 121 I HA 0.096 4.268 4.170 0.004 0.000 0.287 121 I C 1.129 177.106 176.117 -0.234 0.000 1.048 121 I CA -0.252 60.792 61.300 -0.427 0.000 1.383 121 I CB 0.984 38.578 38.000 -0.676 0.000 1.412 121 I HN 0.217 nan 8.210 nan 0.000 0.531 122 T N 3.030 117.490 114.554 -0.157 0.000 2.918 122 T HA 0.668 5.020 4.350 0.004 0.000 0.286 122 T C -0.792 173.915 174.700 0.011 0.000 1.026 122 T CA -0.649 61.407 62.100 -0.073 0.000 1.031 122 T CB 1.709 70.523 68.868 -0.091 0.000 1.046 122 T HN 0.506 nan 8.240 nan 0.000 0.479 123 Y N -0.699 119.508 120.300 -0.155 0.000 2.553 123 Y HA 0.801 5.353 4.550 0.003 0.000 0.347 123 Y C -1.869 174.066 175.900 0.057 0.000 1.019 123 Y CA -2.316 55.737 58.100 -0.078 0.000 1.032 123 Y CB 1.357 39.698 38.460 -0.198 0.000 1.284 123 Y HN 0.959 nan 8.280 nan 0.000 0.466 124 W N 5.742 127.014 121.300 -0.047 0.000 2.715 124 W HA 0.697 5.360 4.660 0.005 0.000 0.331 124 W C -2.055 174.453 176.519 -0.020 0.000 1.031 124 W CA -2.450 54.804 57.345 -0.150 0.000 1.237 124 W CB 1.407 30.809 29.460 -0.097 0.000 1.378 124 W HN 0.637 nan 8.180 nan 0.000 0.454 125 I N 6.940 127.369 120.570 -0.235 0.000 2.278 125 I HA 0.009 4.181 4.170 0.004 0.000 0.296 125 I C 1.535 177.215 176.117 -0.729 0.000 1.121 125 I CA 0.079 61.172 61.300 -0.345 0.000 1.267 125 I CB 1.080 39.013 38.000 -0.113 0.000 1.447 125 I HN 0.641 nan 8.210 nan 0.000 0.509 126 Q N 4.891 124.095 119.800 -0.993 0.000 2.050 126 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 126 Q C 0.231 175.997 176.000 -0.390 0.000 0.980 126 Q CA 1.544 56.695 55.803 -1.087 0.000 0.840 126 Q CB 0.329 28.505 28.738 -0.937 0.000 0.898 126 Q HN 0.880 nan 8.270 nan 0.000 0.424 127 N N -3.035 115.517 118.700 -0.248 0.000 3.204 127 N HA 0.240 4.982 4.740 0.004 0.000 0.285 127 N C -1.708 173.720 175.510 -0.136 0.000 1.536 127 N CA -0.659 52.366 53.050 -0.043 0.000 0.832 127 N CB 0.358 38.896 38.487 0.085 0.000 1.645 127 N HN -0.057 nan 8.380 nan 0.000 0.586 128 Y N -1.432 118.898 120.300 0.050 0.000 2.633 128 Y HA 0.677 5.229 4.550 0.003 0.000 0.339 128 Y C 0.511 176.069 175.900 -0.569 0.000 1.045 128 Y CA -1.005 56.955 58.100 -0.233 0.000 1.098 128 Y CB 1.941 40.309 38.460 -0.153 0.000 1.296 128 Y HN 0.651 nan 8.280 nan 0.000 0.494 129 S N -0.233 114.926 115.700 -0.901 0.000 2.646 129 S HA 0.235 4.707 4.470 0.004 0.000 0.276 129 S C 0.369 174.830 174.600 -0.233 0.000 1.222 129 S CA -0.493 57.316 58.200 -0.652 0.000 1.014 129 S CB 0.790 63.514 63.200 -0.794 0.000 0.991 129 S HN 0.760 nan 8.310 nan 0.000 0.533 130 E N 1.029 121.169 120.200 -0.101 0.000 2.489 130 E HA -0.007 4.345 4.350 0.004 0.000 0.193 130 E C 0.290 176.867 176.600 -0.037 0.000 1.057 130 E CA 0.216 56.585 56.400 -0.051 0.000 0.866 130 E CB 0.111 29.801 29.700 -0.017 0.000 0.916 130 E HN 0.599 nan 8.360 nan 0.000 0.500 131 D N 0.291 120.677 120.400 -0.023 0.000 2.234 131 D HA 0.032 4.675 4.640 0.004 0.000 0.205 131 D C 0.559 176.855 176.300 -0.007 0.000 0.962 131 D CA 0.823 54.828 54.000 0.007 0.000 0.855 131 D CB 0.505 41.349 40.800 0.074 0.000 0.951 131 D HN 0.122 nan 8.370 nan 0.000 0.500 132 L N -0.153 121.048 121.223 -0.037 0.000 2.376 132 L HA 0.418 4.760 4.340 0.004 0.000 0.258 132 L C -2.518 174.310 176.870 -0.069 0.000 1.013 132 L CA -2.225 52.590 54.840 -0.042 0.000 0.822 132 L CB 2.200 44.239 42.059 -0.034 0.000 1.388 132 L HN -0.376 nan 8.230 nan 0.000 0.413 133 P HA 0.200 nan 4.420 nan 0.000 0.269 133 P C 0.084 177.321 177.300 -0.106 0.000 1.209 133 P CA -0.312 62.737 63.100 -0.085 0.000 0.776 133 P CB 0.625 32.290 31.700 -0.059 0.000 0.876 134 R N 2.213 122.593 120.500 -0.199 0.000 2.127 134 R HA -0.170 4.172 4.340 0.004 0.000 0.238 134 R C 1.934 178.205 176.300 -0.047 0.000 1.134 134 R CA 1.762 57.687 56.100 -0.293 0.000 0.975 134 R CB -0.892 29.009 30.300 -0.665 0.000 0.865 134 R HN 0.525 nan 8.270 nan 0.000 0.447 135 A N 0.737 123.533 122.820 -0.040 0.000 1.933 135 A HA -0.092 4.231 4.320 0.004 0.000 0.218 135 A C 2.344 179.941 177.584 0.021 0.000 1.175 135 A CA 1.241 53.288 52.037 0.017 0.000 0.628 135 A CB -0.330 18.671 19.000 0.003 0.000 0.814 135 A HN 0.115 nan 8.150 nan 0.000 0.444 136 V N 0.080 119.987 119.914 -0.012 0.000 2.453 136 V HA -0.217 3.905 4.120 0.004 0.000 0.247 136 V C 2.366 178.425 176.094 -0.059 0.000 1.048 136 V CA 1.784 64.066 62.300 -0.029 0.000 1.049 136 V CB -0.614 31.185 31.823 -0.039 0.000 0.672 136 V HN 0.560 nan 8.190 nan 0.000 0.457 137 I N 0.048 120.584 120.570 -0.055 0.000 2.202 137 I HA -0.188 3.984 4.170 0.004 0.000 0.242 137 I C 2.308 178.347 176.117 -0.131 0.000 1.091 137 I CA 1.444 62.638 61.300 -0.177 0.000 1.368 137 I CB -0.470 37.523 38.000 -0.012 0.000 1.058 137 I HN 0.295 nan 8.210 nan 0.000 0.410 138 D N 0.779 121.273 120.400 0.157 0.000 2.104 138 D HA -0.250 4.392 4.640 0.004 0.000 0.194 138 D C 1.728 178.165 176.300 0.228 0.000 0.994 138 D CA 1.684 55.860 54.000 0.294 0.000 0.830 138 D CB -0.483 40.494 40.800 0.295 0.000 0.959 138 D HN 0.338 nan 8.370 nan 0.000 0.452 139 D N 0.148 120.622 120.400 0.122 0.000 2.123 139 D HA -0.112 4.530 4.640 0.004 0.000 0.196 139 D C 1.919 178.262 176.300 0.072 0.000 0.992 139 D CA 1.766 55.822 54.000 0.093 0.000 0.833 139 D CB -0.092 40.729 40.800 0.034 0.000 0.954 139 D HN 0.109 nan 8.370 nan 0.000 0.455 140 A N -0.532 122.279 122.820 -0.016 0.000 1.902 140 A HA -0.111 4.211 4.320 0.004 0.000 0.217 140 A C 2.034 179.717 177.584 0.165 0.000 1.181 140 A CA 1.184 53.213 52.037 -0.013 0.000 0.623 140 A CB -1.056 17.846 19.000 -0.163 0.000 0.818 140 A HN 0.310 nan 8.150 nan 0.000 0.443 141 F N 0.142 120.186 119.950 0.156 0.000 2.146 141 F HA -0.034 4.495 4.527 0.003 0.000 0.298 141 F C 2.830 178.742 175.800 0.187 0.000 1.096 141 F CA 0.363 58.464 58.000 0.168 0.000 1.275 141 F CB -1.109 38.019 39.000 0.213 0.000 1.008 141 F HN 0.266 nan 8.300 nan 0.000 0.480 142 A N 0.196 123.281 122.820 0.440 0.000 1.902 142 A HA -0.196 4.126 4.320 0.004 0.000 0.217 142 A C 2.364 180.126 177.584 0.296 0.000 1.181 142 A CA 1.584 53.848 52.037 0.379 0.000 0.623 142 A CB -0.689 18.507 19.000 0.325 0.000 0.818 142 A HN 0.308 nan 8.150 nan 0.000 0.443 143 R N -0.626 120.022 120.500 0.246 0.000 2.148 143 R HA -0.025 4.317 4.340 0.004 0.000 0.227 143 R C 2.394 178.928 176.300 0.389 0.000 1.103 143 R CA 0.972 57.208 56.100 0.226 0.000 0.983 143 R CB -0.380 29.935 30.300 0.026 0.000 0.874 143 R HN 0.534 nan 8.270 nan 0.000 0.451 144 A N 0.620 123.689 122.820 0.415 0.000 1.873 144 A HA -0.126 4.197 4.320 0.004 0.000 0.215 144 A C 1.758 179.437 177.584 0.157 0.000 1.186 144 A CA 1.072 53.265 52.037 0.260 0.000 0.616 144 A CB -0.488 18.623 19.000 0.184 0.000 0.823 144 A HN 0.170 nan 8.150 nan 0.000 0.442 145 F N 0.312 120.320 119.950 0.097 0.000 2.234 145 F HA -0.037 4.493 4.527 0.004 0.000 0.299 145 F C 2.739 178.497 175.800 -0.069 0.000 1.087 145 F CA 0.601 58.413 58.000 -0.312 0.000 1.340 145 F CB -0.616 37.871 39.000 -0.854 0.000 1.031 145 F HN 0.254 nan 8.300 nan 0.000 0.500 146 A N -0.326 122.641 122.820 0.245 0.000 1.978 146 A HA -0.157 4.165 4.320 0.004 0.000 0.220 146 A C 2.133 179.808 177.584 0.152 0.000 1.170 146 A CA 1.234 53.403 52.037 0.220 0.000 0.636 146 A CB -0.939 18.169 19.000 0.181 0.000 0.810 146 A HN 0.276 nan 8.150 nan 0.000 0.448 147 L N -1.922 119.332 121.223 0.053 0.000 2.012 147 L HA -0.155 4.187 4.340 0.004 0.000 0.210 147 L C 2.245 179.024 176.870 -0.152 0.000 1.073 147 L CA 1.781 56.528 54.840 -0.154 0.000 0.748 147 L CB -0.859 40.937 42.059 -0.438 0.000 0.891 147 L HN 0.681 nan 8.230 nan 0.000 0.431 148 W N -1.374 120.001 121.300 0.126 0.000 2.494 148 W HA -0.062 4.599 4.660 0.003 0.000 0.286 148 W C 2.732 179.380 176.519 0.215 0.000 1.218 148 W CA 0.800 58.242 57.345 0.161 0.000 1.313 148 W CB -0.716 28.852 29.460 0.179 0.000 1.105 148 W HN 0.200 nan 8.180 nan 0.000 0.561 149 S N 0.318 116.336 115.700 0.529 0.000 2.481 149 S HA 0.012 4.484 4.470 0.004 0.000 0.231 149 S C 1.853 176.573 174.600 0.200 0.000 0.996 149 S CA 0.845 59.263 58.200 0.363 0.000 0.942 149 S CB -0.623 62.815 63.200 0.397 0.000 0.768 149 S HN 0.138 nan 8.310 nan 0.000 0.520 150 A N 1.666 124.591 122.820 0.176 0.000 1.969 150 A HA 0.131 4.453 4.320 0.004 0.000 0.218 150 A C 2.109 179.748 177.584 0.092 0.000 1.169 150 A CA 1.432 53.533 52.037 0.106 0.000 0.635 150 A CB -0.696 18.346 19.000 0.071 0.000 0.810 150 A HN 1.183 nan 8.150 nan 0.000 0.445 151 V N -2.591 117.394 119.914 0.119 0.000 3.271 151 V HA 0.367 4.489 4.120 0.004 0.000 0.327 151 V C 0.303 176.474 176.094 0.127 0.000 1.389 151 V CA 0.592 62.959 62.300 0.112 0.000 1.156 151 V CB -1.200 30.692 31.823 0.114 0.000 1.103 151 V HN 0.606 nan 8.190 nan 0.000 0.453 152 T N -3.419 111.202 114.554 0.112 0.000 2.754 152 T HA 0.578 4.930 4.350 0.004 0.000 0.296 152 T C -2.642 172.056 174.700 -0.004 0.000 1.205 152 T CA -0.593 61.545 62.100 0.063 0.000 1.009 152 T CB 1.573 70.472 68.868 0.051 0.000 1.368 152 T HN 0.015 nan 8.240 nan 0.000 0.509 153 P HA 0.325 nan 4.420 nan 0.000 0.257 153 P C 0.127 177.313 177.300 -0.189 0.000 1.281 153 P CA -0.238 62.807 63.100 -0.091 0.000 0.826 153 P CB 0.061 31.732 31.700 -0.048 0.000 1.237 154 L N 0.639 121.682 121.223 -0.301 0.000 2.436 154 L HA 0.318 4.660 4.340 0.004 0.000 0.265 154 L C 1.057 177.658 176.870 -0.447 0.000 1.168 154 L CA 0.160 54.722 54.840 -0.463 0.000 0.815 154 L CB 0.501 42.182 42.059 -0.631 0.000 1.109 154 L HN 0.018 nan 8.230 nan 0.000 0.462 155 T N -1.781 112.383 114.554 -0.651 0.000 2.896 155 T HA 0.688 5.040 4.350 0.004 0.000 0.297 155 T C -0.885 173.282 174.700 -0.888 0.000 1.108 155 T CA -0.694 61.103 62.100 -0.505 0.000 1.004 155 T CB 1.596 70.340 68.868 -0.206 0.000 1.159 155 T HN 0.174 nan 8.240 nan 0.000 0.499 156 F N 0.324 120.191 119.950 -0.139 0.000 2.539 156 F HA 0.611 5.141 4.527 0.004 0.000 0.318 156 F C 0.281 176.042 175.800 -0.066 0.000 1.135 156 F CA -0.668 57.189 58.000 -0.239 0.000 0.915 156 F CB 2.762 41.425 39.000 -0.561 0.000 1.176 156 F HN 0.617 nan 8.300 nan 0.000 0.440 157 T N 3.047 117.648 114.554 0.078 0.000 2.812 157 T HA 0.354 4.706 4.350 0.004 0.000 0.282 157 T C -0.404 174.188 174.700 -0.181 0.000 0.990 157 T CA -0.726 61.379 62.100 0.008 0.000 0.960 157 T CB 1.323 70.164 68.868 -0.045 0.000 0.948 157 T HN 0.518 nan 8.240 nan 0.000 0.438 158 R N 3.073 123.364 120.500 -0.349 0.000 2.298 158 R HA 0.543 4.885 4.340 0.004 0.000 0.310 158 R C -0.085 175.931 176.300 -0.473 0.000 1.068 158 R CA -0.324 55.291 56.100 -0.810 0.000 0.957 158 R CB 0.202 30.086 30.300 -0.695 0.000 1.003 158 R HN 0.552 nan 8.270 nan 0.000 0.454 159 V N 2.323 121.932 119.914 -0.509 0.000 3.181 159 V HA 0.509 4.631 4.120 0.004 0.000 0.314 159 V C -0.891 174.874 176.094 -0.548 0.000 1.173 159 V CA -0.725 61.379 62.300 -0.328 0.000 1.052 159 V CB 1.656 33.362 31.823 -0.195 0.000 1.123 159 V HN 0.826 nan 8.190 nan 0.000 0.454 160 Y N 0.511 120.685 120.300 -0.211 0.000 2.719 160 Y HA 0.564 5.116 4.550 0.003 0.000 0.251 160 Y C 0.948 176.345 175.900 -0.838 0.000 1.159 160 Y CA 0.137 58.033 58.100 -0.341 0.000 1.166 160 Y CB 0.411 38.828 38.460 -0.072 0.000 1.219 160 Y HN 0.853 nan 8.280 nan 0.000 0.551 161 S N -1.386 113.827 115.700 -0.811 0.000 2.677 161 S HA 0.548 5.020 4.470 0.004 0.000 0.304 161 S C 0.521 174.506 174.600 -1.025 0.000 1.108 161 S CA -1.014 56.690 58.200 -0.828 0.000 0.944 161 S CB 1.873 64.850 63.200 -0.373 0.000 1.127 161 S HN 0.139 nan 8.310 nan 0.000 0.511 162 R N 0.599 120.649 120.500 -0.749 0.000 2.339 162 R HA 0.164 4.506 4.340 0.004 0.000 0.199 162 R C 0.334 176.592 176.300 -0.070 0.000 1.018 162 R CA 0.654 56.584 56.100 -0.283 0.000 1.036 162 R CB -0.600 29.672 30.300 -0.046 0.000 0.899 162 R HN 0.599 nan 8.270 nan 0.000 0.473 163 D N 0.779 121.093 120.400 -0.144 0.000 2.363 163 D HA 0.059 4.701 4.640 0.004 0.000 0.226 163 D C 0.336 176.614 176.300 -0.037 0.000 1.020 163 D CA 0.324 54.283 54.000 -0.069 0.000 0.892 163 D CB 0.034 40.779 40.800 -0.092 0.000 0.900 163 D HN 0.235 nan 8.370 nan 0.000 0.531 164 A N 0.892 123.706 122.820 -0.010 0.000 2.425 164 A HA 0.018 4.340 4.320 0.004 0.000 0.242 164 A C 1.146 178.770 177.584 0.066 0.000 1.077 164 A CA -0.144 51.910 52.037 0.029 0.000 0.781 164 A CB 0.653 19.726 19.000 0.122 0.000 1.020 164 A HN -0.086 nan 8.150 nan 0.000 0.494 165 D N 0.376 120.776 120.400 -0.001 0.000 2.103 165 D HA -0.009 4.633 4.640 0.004 0.000 0.199 165 D C 0.302 176.668 176.300 0.111 0.000 0.978 165 D CA 1.495 55.471 54.000 -0.039 0.000 0.829 165 D CB -0.010 40.519 40.800 -0.451 0.000 0.981 165 D HN 0.528 nan 8.370 nan 0.000 0.464 166 I N 1.889 122.523 120.570 0.107 0.000 2.330 166 I HA 0.124 4.296 4.170 0.004 0.000 0.286 166 I C -0.535 175.736 176.117 0.256 0.000 1.025 166 I CA -0.518 60.911 61.300 0.215 0.000 1.197 166 I CB 2.092 40.199 38.000 0.178 0.000 1.358 166 I HN -0.354 nan 8.210 nan 0.000 0.467 167 V N 7.679 127.756 119.914 0.272 0.000 2.407 167 V HA 0.396 4.518 4.120 0.004 0.000 0.278 167 V C 0.274 176.482 176.094 0.191 0.000 1.037 167 V CA -0.398 62.051 62.300 0.248 0.000 0.900 167 V CB 1.653 33.651 31.823 0.291 0.000 0.983 167 V HN 0.477 nan 8.190 nan 0.000 0.459 168 I N 5.127 125.727 120.570 0.051 0.000 2.359 168 I HA 0.532 4.705 4.170 0.004 0.000 0.294 168 I C -0.094 175.991 176.117 -0.053 0.000 0.987 168 I CA -0.141 61.171 61.300 0.020 0.000 1.225 168 I CB 1.460 39.349 38.000 -0.184 0.000 1.366 168 I HN 0.681 nan 8.210 nan 0.000 0.466 169 Q N 6.091 125.927 119.800 0.060 0.000 2.340 169 Q HA 0.467 4.809 4.340 0.004 0.000 0.276 169 Q C -2.061 173.941 176.000 0.004 0.000 1.048 169 Q CA -0.627 55.186 55.803 0.016 0.000 0.832 169 Q CB 2.327 31.049 28.738 -0.026 0.000 1.373 169 Q HN 0.480 nan 8.270 nan 0.000 0.409 170 F N 1.191 121.193 119.950 0.085 0.000 2.427 170 F HA 0.748 5.276 4.527 0.002 0.000 0.346 170 F C 0.745 176.601 175.800 0.094 0.000 1.120 170 F CA -0.032 58.040 58.000 0.120 0.000 1.033 170 F CB 2.187 41.233 39.000 0.077 0.000 1.126 170 F HN 0.622 nan 8.300 nan 0.000 0.462 171 G N 1.637 110.591 108.800 0.257 0.000 2.680 171 G HA2 0.688 4.650 3.960 0.004 0.000 0.290 171 G HA3 0.688 4.650 3.960 0.004 0.000 0.290 171 G C -2.040 173.017 174.900 0.261 0.000 1.355 171 G CA -0.836 44.377 45.100 0.188 0.000 0.903 171 G HN 0.413 nan 8.290 nan 0.000 0.474 172 V N 0.778 120.843 119.914 0.252 0.000 2.540 172 V HA 0.687 4.809 4.120 0.004 0.000 0.302 172 V C 1.107 177.374 176.094 0.287 0.000 1.035 172 V CA 0.533 62.986 62.300 0.256 0.000 0.873 172 V CB 0.435 32.362 31.823 0.173 0.000 0.992 172 V HN 2.214 nan 8.190 nan 0.000 0.428 173 A N 4.339 127.344 122.820 0.309 0.000 5.481 173 A HA -0.243 4.079 4.320 0.004 0.000 0.318 173 A C 0.431 178.192 177.584 0.294 0.000 1.837 173 A CA 1.558 53.750 52.037 0.258 0.000 0.717 173 A CB -1.397 17.703 19.000 0.167 0.000 1.349 173 A HN 0.877 nan 8.150 nan 0.000 0.388 174 E N 1.990 122.302 120.200 0.186 0.000 2.257 174 E HA 0.365 4.717 4.350 0.004 0.000 0.278 174 E C 0.135 176.824 176.600 0.150 0.000 1.049 174 E CA 0.459 56.924 56.400 0.108 0.000 0.876 174 E CB 0.138 29.859 29.700 0.035 0.000 1.035 174 E HN 0.772 nan 8.360 nan 0.000 0.419 175 H N 2.125 121.205 119.070 0.016 0.000 2.665 175 H HA 0.353 4.911 4.556 0.002 0.000 0.248 175 H C 0.751 176.090 175.328 0.018 0.000 1.175 175 H CA 0.035 56.097 56.048 0.024 0.000 0.952 175 H CB 0.680 30.453 29.762 0.019 0.000 1.883 175 H HN 0.756 nan 8.280 nan 0.000 0.623 176 G N 1.765 110.461 108.800 -0.173 0.000 2.483 176 G HA2 -0.258 3.704 3.960 0.004 0.000 0.196 176 G HA3 -0.258 3.704 3.960 0.004 0.000 0.196 176 G C -0.191 174.642 174.900 -0.112 0.000 2.335 176 G CA -0.004 45.039 45.100 -0.095 0.000 1.576 176 G HN 0.567 nan 8.290 nan 0.000 0.499 177 D N 1.042 121.377 120.400 -0.109 0.000 2.314 177 D HA 0.451 5.093 4.640 0.004 0.000 0.252 177 D C 1.339 177.587 176.300 -0.086 0.000 1.295 177 D CA 0.552 54.547 54.000 -0.008 0.000 0.995 177 D CB 0.015 40.958 40.800 0.237 0.000 1.125 177 D HN 0.945 nan 8.370 nan 0.000 0.537 178 G N -1.438 107.293 108.800 -0.116 0.000 3.678 178 G HA2 0.254 4.216 3.960 0.004 0.000 0.287 178 G HA3 0.254 4.216 3.960 0.004 0.000 0.287 178 G C -0.943 173.591 174.900 -0.610 0.000 1.280 178 G CA -0.406 44.477 45.100 -0.363 0.000 1.118 178 G HN 0.365 nan 8.290 nan 0.000 0.563 179 Y N 0.657 120.974 120.300 0.028 0.000 2.544 179 Y HA 0.282 4.834 4.550 0.002 0.000 0.347 179 Y C -2.228 173.705 175.900 0.054 0.000 1.089 179 Y CA -2.497 55.661 58.100 0.097 0.000 1.230 179 Y CB 1.658 40.249 38.460 0.218 0.000 1.101 179 Y HN 0.069 nan 8.280 nan 0.000 0.641 180 P HA 0.037 nan 4.420 nan 0.000 0.269 180 P C -0.277 177.091 177.300 0.114 0.000 1.215 180 P CA 0.121 63.273 63.100 0.087 0.000 0.780 180 P CB 1.076 32.825 31.700 0.082 0.000 0.898 181 F N 1.303 121.401 119.950 0.247 0.000 2.399 181 F HA 0.120 4.647 4.527 0.000 0.000 0.313 181 F C 1.535 177.378 175.800 0.072 0.000 1.202 181 F CA 0.014 58.073 58.000 0.098 0.000 1.192 181 F CB -0.039 38.968 39.000 0.011 0.000 1.256 181 F HN 0.305 nan 8.300 nan 0.000 0.558 182 D N -0.845 119.709 120.400 0.257 0.000 2.643 182 D HA 0.398 5.040 4.640 0.004 0.000 0.244 182 D C 0.667 177.014 176.300 0.079 0.000 1.257 182 D CA 0.047 54.127 54.000 0.133 0.000 0.831 182 D CB -0.103 40.752 40.800 0.091 0.000 1.043 182 D HN 0.774 nan 8.370 nan 0.000 0.488 183 G N 0.775 109.625 108.800 0.083 0.000 2.698 183 G HA2 -0.297 3.665 3.960 0.004 0.000 0.233 183 G HA3 -0.297 3.665 3.960 0.004 0.000 0.233 183 G C -0.318 174.573 174.900 -0.017 0.000 1.352 183 G CA -0.479 44.642 45.100 0.035 0.000 0.879 183 G HN 0.554 nan 8.290 nan 0.000 0.567 184 K N 0.807 121.190 120.400 -0.029 0.000 2.524 184 K HA 0.281 4.603 4.320 0.004 0.000 0.279 184 K C 0.642 177.212 176.600 -0.050 0.000 0.993 184 K CA 0.874 57.128 56.287 -0.055 0.000 1.030 184 K CB -0.079 32.395 32.500 -0.044 0.000 0.891 184 K HN 0.741 nan 8.250 nan 0.000 0.488 185 D N 1.058 121.416 120.400 -0.071 0.000 5.703 185 D HA -0.210 4.432 4.640 0.004 0.000 0.317 185 D C 0.615 176.857 176.300 -0.097 0.000 2.508 185 D CA 1.515 55.479 54.000 -0.059 0.000 1.333 185 D CB -0.943 39.862 40.800 0.008 0.000 1.145 185 D HN 0.930 nan 8.370 nan 0.000 1.293 186 G N -0.767 107.981 108.800 -0.085 0.000 2.523 186 G HA2 -0.212 3.750 3.960 0.004 0.000 0.271 186 G HA3 -0.212 3.750 3.960 0.004 0.000 0.271 186 G C -0.129 174.695 174.900 -0.128 0.000 1.146 186 G CA 0.307 45.362 45.100 -0.075 0.000 0.961 186 G HN 1.138 nan 8.290 nan 0.000 0.549 187 L N 2.260 123.431 121.223 -0.087 0.000 2.500 187 L HA 0.501 4.843 4.340 0.004 0.000 0.272 187 L C 1.628 178.377 176.870 -0.201 0.000 1.149 187 L CA 0.615 55.398 54.840 -0.094 0.000 0.897 187 L CB 0.421 42.496 42.059 0.027 0.000 1.178 187 L HN 0.518 nan 8.230 nan 0.000 0.473 188 L N 5.091 126.151 121.223 -0.272 0.000 2.162 188 L HA 0.356 4.698 4.340 0.004 0.000 0.205 188 L C 0.905 177.609 176.870 -0.277 0.000 1.086 188 L CA 0.703 55.339 54.840 -0.339 0.000 0.778 188 L CB -0.439 41.381 42.059 -0.399 0.000 0.928 188 L HN 0.839 nan 8.230 nan 0.000 0.446 189 A N -1.335 121.328 122.820 -0.260 0.000 2.490 189 A HA 0.563 4.885 4.320 0.004 0.000 0.292 189 A C -1.539 175.932 177.584 -0.189 0.000 1.047 189 A CA -0.610 51.222 52.037 -0.342 0.000 0.632 189 A CB 0.852 19.516 19.000 -0.560 0.000 1.323 189 A HN 0.363 nan 8.150 nan 0.000 0.448 190 H N -1.488 117.474 119.070 -0.180 0.000 3.042 190 H HA 0.861 5.420 4.556 0.004 0.000 0.346 190 H C -0.696 174.389 175.328 -0.405 0.000 1.294 190 H CA -0.624 55.211 56.048 -0.356 0.000 1.141 190 H CB 1.563 30.971 29.762 -0.591 0.000 1.872 190 H HN 1.724 nan 8.280 nan 0.000 0.541 191 A N 1.484 124.145 122.820 -0.266 0.000 2.532 191 A HA 0.689 5.011 4.320 0.004 0.000 0.290 191 A C -1.934 175.401 177.584 -0.415 0.000 1.143 191 A CA -0.810 51.075 52.037 -0.252 0.000 0.728 191 A CB 1.611 20.600 19.000 -0.017 0.000 1.317 191 A HN 0.420 nan 8.150 nan 0.000 0.414 192 F N -0.071 119.865 119.950 -0.023 0.000 2.522 192 F HA 0.601 5.130 4.527 0.004 0.000 0.324 192 F C -2.257 173.483 175.800 -0.101 0.000 1.077 192 F CA -2.292 55.633 58.000 -0.125 0.000 0.944 192 F CB 1.506 40.376 39.000 -0.216 0.000 1.175 192 F HN 0.230 nan 8.300 nan 0.000 0.468 193 P HA 0.111 nan 4.420 nan 0.000 0.271 193 P C -2.583 174.593 177.300 -0.207 0.000 1.233 193 P CA -0.869 62.172 63.100 -0.098 0.000 0.789 193 P CB -0.028 31.590 31.700 -0.136 0.000 0.951 194 P HA 0.219 nan 4.420 nan 0.000 0.265 194 P C 0.216 177.074 177.300 -0.737 0.000 1.187 194 P CA 1.165 63.624 63.100 -1.069 0.000 0.766 194 P CB 0.141 30.976 31.700 -1.441 0.000 0.820 195 G N 2.131 110.490 108.800 -0.736 0.000 2.341 195 G HA2 0.277 4.239 3.960 0.004 0.000 0.293 195 G HA3 0.277 4.239 3.960 0.004 0.000 0.293 195 G C -3.336 171.558 174.900 -0.009 0.000 1.298 195 G CA -0.779 44.155 45.100 -0.276 0.000 0.868 195 G HN 0.369 nan 8.290 nan 0.000 0.540 196 P HA 0.569 nan 4.420 nan 0.000 0.280 196 P C 1.103 178.420 177.300 0.028 0.000 1.272 196 P CA 1.240 64.380 63.100 0.067 0.000 0.819 196 P CB 1.332 33.051 31.700 0.032 0.000 1.122 197 G N 1.107 109.934 108.800 0.046 0.000 2.591 197 G HA2 -0.372 3.590 3.960 0.004 0.000 0.298 197 G HA3 -0.372 3.590 3.960 0.004 0.000 0.298 197 G C 0.941 175.838 174.900 -0.004 0.000 1.195 197 G CA 0.363 45.471 45.100 0.013 0.000 0.989 197 G HN 0.562 nan 8.290 nan 0.000 0.551 198 I N 1.670 122.173 120.570 -0.113 0.000 2.614 198 I HA -0.014 4.158 4.170 0.004 0.000 0.258 198 I C 0.993 176.926 176.117 -0.306 0.000 1.189 198 I CA 0.808 61.962 61.300 -0.242 0.000 1.462 198 I CB -0.314 37.402 38.000 -0.473 0.000 1.092 198 I HN 0.395 nan 8.210 nan 0.000 0.442 199 Q N 0.978 120.659 119.800 -0.197 0.000 2.286 199 Q HA 0.081 4.423 4.340 0.004 0.000 0.290 199 Q C 1.107 177.178 176.000 0.117 0.000 1.049 199 Q CA 1.168 56.922 55.803 -0.082 0.000 0.923 199 Q CB 0.385 29.061 28.738 -0.104 0.000 1.183 199 Q HN 0.604 nan 8.270 nan 0.000 0.383 200 G N 2.897 111.823 108.800 0.210 0.000 2.241 200 G HA2 -0.212 3.750 3.960 0.004 0.000 0.244 200 G HA3 -0.212 3.750 3.960 0.004 0.000 0.244 200 G C -0.112 175.018 174.900 0.383 0.000 0.998 200 G CA 0.110 45.442 45.100 0.386 0.000 0.621 200 G HN 0.583 nan 8.290 nan 0.000 0.519 201 D N 1.029 121.628 120.400 0.331 0.000 2.357 201 D HA 0.605 5.247 4.640 0.004 0.000 0.242 201 D C 0.546 177.006 176.300 0.266 0.000 1.153 201 D CA 1.088 55.273 54.000 0.308 0.000 0.918 201 D CB 1.278 42.242 40.800 0.274 0.000 1.181 201 D HN 0.974 nan 8.370 nan 0.000 0.435 202 A N 1.357 124.315 122.820 0.229 0.000 2.359 202 A HA 0.508 4.830 4.320 0.004 0.000 0.303 202 A C -1.148 176.546 177.584 0.184 0.000 1.066 202 A CA -0.645 51.446 52.037 0.089 0.000 0.730 202 A CB 0.756 19.838 19.000 0.138 0.000 1.211 202 A HN 0.657 nan 8.150 nan 0.000 0.439 203 H N 0.784 119.838 119.070 -0.026 0.000 2.495 203 H HA 0.603 5.161 4.556 0.003 0.000 0.348 203 H C -1.552 173.560 175.328 -0.360 0.000 1.113 203 H CA -0.545 55.516 56.048 0.021 0.000 1.195 203 H CB 1.889 31.848 29.762 0.328 0.000 1.521 203 H HN 0.562 nan 8.280 nan 0.000 0.509 204 F N 0.860 120.700 119.950 -0.184 0.000 2.495 204 F HA 0.106 4.635 4.527 0.002 0.000 0.327 204 F C 0.317 175.848 175.800 -0.448 0.000 1.103 204 F CA -1.038 56.715 58.000 -0.413 0.000 0.949 204 F CB 1.326 39.838 39.000 -0.814 0.000 1.142 204 F HN 0.507 nan 8.300 nan 0.000 0.457 205 D N 2.113 122.095 120.400 -0.696 0.000 2.338 205 D HA -0.009 4.633 4.640 0.004 0.000 0.255 205 D C 0.455 176.802 176.300 0.079 0.000 1.237 205 D CA 0.343 53.818 54.000 -0.876 0.000 0.883 205 D CB 0.727 40.866 40.800 -1.102 0.000 1.087 205 D HN 0.513 nan 8.370 nan 0.000 0.485 206 D N 2.261 122.783 120.400 0.203 0.000 2.349 206 D HA -0.052 4.590 4.640 0.004 0.000 0.224 206 D C 0.590 176.966 176.300 0.126 0.000 1.029 206 D CA 0.166 54.371 54.000 0.341 0.000 0.879 206 D CB 0.302 41.295 40.800 0.322 0.000 0.906 206 D HN 0.350 nan 8.370 nan 0.000 0.528 207 D N 0.162 120.576 120.400 0.025 0.000 2.349 207 D HA -0.024 4.619 4.640 0.004 0.000 0.224 207 D C 0.281 176.515 176.300 -0.110 0.000 1.029 207 D CA 0.451 54.440 54.000 -0.019 0.000 0.879 207 D CB 0.366 41.164 40.800 -0.004 0.000 0.906 207 D HN 0.317 nan 8.370 nan 0.000 0.528 208 E N 0.458 120.525 120.200 -0.222 0.000 2.283 208 E HA 0.195 4.548 4.350 0.004 0.000 0.267 208 E C -0.150 176.141 176.600 -0.515 0.000 1.045 208 E CA -0.871 55.260 56.400 -0.447 0.000 0.884 208 E CB 1.898 31.070 29.700 -0.880 0.000 1.106 208 E HN -0.033 nan 8.360 nan 0.000 0.408 209 L N 2.568 123.532 121.223 -0.431 0.000 2.268 209 L HA 0.260 4.602 4.340 0.004 0.000 0.289 209 L C -1.304 175.349 176.870 -0.362 0.000 1.064 209 L CA -0.191 54.469 54.840 -0.300 0.000 0.824 209 L CB 0.048 41.988 42.059 -0.197 0.000 1.202 209 L HN 0.369 nan 8.230 nan 0.000 0.433 210 W N 4.699 126.019 121.300 0.034 0.000 2.351 210 W HA 0.632 5.297 4.660 0.009 0.000 0.311 210 W C 0.705 177.227 176.519 0.005 0.000 1.168 210 W CA -0.088 57.284 57.345 0.044 0.000 1.200 210 W CB 1.616 31.106 29.460 0.050 0.000 1.221 210 W HN 0.638 nan 8.180 nan 0.000 0.519 211 S N 1.896 117.766 115.700 0.284 0.000 3.121 211 S HA 0.808 5.280 4.470 0.004 0.000 0.324 211 S C -1.620 173.088 174.600 0.181 0.000 1.192 211 S CA -0.603 57.687 58.200 0.149 0.000 0.937 211 S CB 0.416 63.644 63.200 0.046 0.000 1.336 211 S HN 0.361 nan 8.310 nan 0.000 0.664 212 L N 0.603 121.900 121.223 0.122 0.000 2.518 212 L HA 0.677 5.019 4.340 0.004 0.000 0.257 212 L C 0.413 177.355 176.870 0.120 0.000 0.980 212 L CA -0.091 54.847 54.840 0.162 0.000 0.837 212 L CB 1.715 43.838 42.059 0.106 0.000 1.410 212 L HN 1.123 nan 8.230 nan 0.000 0.410 213 G N 1.645 110.583 108.800 0.229 0.000 2.645 213 G HA2 -0.209 3.753 3.960 0.004 0.000 0.239 213 G HA3 -0.209 3.753 3.960 0.004 0.000 0.239 213 G C -0.622 174.088 174.900 -0.317 0.000 1.331 213 G CA -0.448 44.743 45.100 0.151 0.000 0.890 213 G HN 0.573 nan 8.290 nan 0.000 0.572 214 K N 0.629 120.795 120.400 -0.390 0.000 2.202 214 K HA 0.567 4.890 4.320 0.004 0.000 0.264 214 K C 0.722 177.123 176.600 -0.332 0.000 1.010 214 K CA 0.812 56.746 56.287 -0.589 0.000 0.940 214 K CB 0.888 33.206 32.500 -0.302 0.000 0.983 214 K HN 2.090 nan 8.250 nan 0.000 0.475 392 G N 0.469 109.049 108.800 -0.365 0.000 2.712 392 G HA2 -0.058 3.904 3.960 0.004 0.000 0.683 392 G HA3 -0.058 3.904 3.960 0.004 0.000 0.683 392 G C -1.731 172.868 174.900 -0.502 0.000 1.320 392 G CA -0.377 44.478 45.100 -0.409 0.000 0.847 392 G HN 0.619 nan 8.290 nan 0.000 0.553 393 Y N -0.042 120.107 120.300 -0.252 0.000 2.387 393 Y HA 0.640 5.190 4.550 -0.001 0.000 0.336 393 Y C 1.068 177.070 175.900 0.171 0.000 1.067 393 Y CA 0.005 57.972 58.100 -0.221 0.000 1.114 393 Y CB 2.183 40.288 38.460 -0.591 0.000 1.208 393 Y HN 0.723 nan 8.280 nan 0.000 0.458 394 S N 3.309 119.308 115.700 0.499 0.000 2.466 394 S HA 0.010 4.482 4.470 0.004 0.000 0.286 394 S C 1.074 175.981 174.600 0.511 0.000 1.221 394 S CA -0.567 57.948 58.200 0.525 0.000 1.091 394 S CB -0.076 63.502 63.200 0.630 0.000 0.956 394 S HN 0.721 nan 8.310 nan 0.000 0.501 395 L N 7.207 128.676 121.223 0.410 0.000 2.083 395 L HA 0.049 4.391 4.340 0.004 0.000 0.209 395 L C 1.694 178.605 176.870 0.069 0.000 1.083 395 L CA 1.921 56.816 54.840 0.092 0.000 0.752 395 L CB -0.940 41.033 42.059 -0.143 0.000 0.899 395 L HN 0.842 nan 8.230 nan 0.000 0.433 396 F N -0.221 119.744 119.950 0.024 0.000 2.075 396 F HA -0.221 4.308 4.527 0.003 0.000 0.297 396 F C 2.030 177.861 175.800 0.051 0.000 1.113 396 F CA 1.948 59.956 58.000 0.014 0.000 1.218 396 F CB -0.559 38.465 39.000 0.039 0.000 0.984 396 F HN 0.046 nan 8.300 nan 0.000 0.472 397 L N -0.625 120.530 121.223 -0.113 0.000 2.093 397 L HA -0.180 4.162 4.340 0.004 0.000 0.208 397 L C 2.370 179.220 176.870 -0.032 0.000 1.085 397 L CA 0.936 55.651 54.840 -0.209 0.000 0.755 397 L CB -0.797 41.294 42.059 0.054 0.000 0.904 397 L HN 0.037 nan 8.230 nan 0.000 0.435 398 V N 0.028 120.027 119.914 0.142 0.000 2.427 398 V HA -0.233 3.889 4.120 0.004 0.000 0.248 398 V C 2.739 178.852 176.094 0.031 0.000 1.051 398 V CA 1.659 64.052 62.300 0.156 0.000 1.048 398 V CB -0.767 31.225 31.823 0.281 0.000 0.666 398 V HN 0.454 nan 8.190 nan 0.000 0.456 399 A N 0.188 122.979 122.820 -0.048 0.000 1.902 399 A HA -0.120 4.202 4.320 0.004 0.000 0.217 399 A C 2.459 179.592 177.584 -0.752 0.000 1.181 399 A CA 2.040 53.834 52.037 -0.405 0.000 0.623 399 A CB -0.822 17.990 19.000 -0.314 0.000 0.818 399 A HN 0.557 nan 8.150 nan 0.000 0.443 400 A N -0.818 121.773 122.820 -0.381 0.000 1.917 400 A HA -0.251 4.071 4.320 0.004 0.000 0.219 400 A C 2.036 179.689 177.584 0.114 0.000 1.182 400 A CA 2.276 54.234 52.037 -0.131 0.000 0.633 400 A CB -0.959 17.845 19.000 -0.326 0.000 0.819 400 A HN 0.811 nan 8.150 nan 0.000 0.448 401 H N -0.858 118.175 119.070 -0.063 0.000 2.326 401 H HA -0.105 4.454 4.556 0.005 0.000 0.301 401 H C 2.240 177.517 175.328 -0.085 0.000 1.081 401 H CA 1.920 57.959 56.048 -0.015 0.000 1.334 401 H CB 0.034 29.789 29.762 -0.012 0.000 1.385 401 H HN 0.376 nan 8.280 nan 0.000 0.504 402 Q N -0.210 119.567 119.800 -0.039 0.000 2.084 402 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 402 Q C 2.100 178.100 176.000 -0.000 0.000 0.978 402 Q CA 1.017 56.772 55.803 -0.079 0.000 0.844 402 Q CB -0.455 28.086 28.738 -0.329 0.000 0.898 402 Q HN 0.503 nan 8.270 nan 0.000 0.426 403 F N 0.435 120.334 119.950 -0.085 0.000 2.293 403 F HA -0.001 4.529 4.527 0.005 0.000 0.300 403 F C 2.329 177.935 175.800 -0.322 0.000 1.086 403 F CA 0.750 58.653 58.000 -0.162 0.000 1.375 403 F CB -1.339 37.490 39.000 -0.285 0.000 1.045 403 F HN 0.124 nan 8.300 nan 0.000 0.516 404 G N -0.686 107.982 108.800 -0.221 0.000 2.418 404 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 404 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 404 G C 1.630 176.298 174.900 -0.386 0.000 1.158 404 G CA 0.806 45.547 45.100 -0.600 0.000 0.771 404 G HN 0.330 nan 8.290 nan 0.000 0.545 405 H N 0.764 119.714 119.070 -0.200 0.000 2.389 405 H HA 0.065 4.623 4.556 0.003 0.000 0.299 405 H C 2.905 178.197 175.328 -0.061 0.000 1.081 405 H CA 1.080 57.036 56.048 -0.152 0.000 1.345 405 H CB -0.480 29.188 29.762 -0.157 0.000 1.393 405 H HN 0.378 nan 8.280 nan 0.000 0.520 406 A N 0.752 123.666 122.820 0.158 0.000 2.125 406 A HA -0.053 4.269 4.320 0.004 0.000 0.219 406 A C 2.390 180.154 177.584 0.300 0.000 1.156 406 A CA 0.773 52.958 52.037 0.246 0.000 0.671 406 A CB -0.569 18.638 19.000 0.344 0.000 0.794 406 A HN 0.304 nan 8.150 nan 0.000 0.459 407 L N -2.257 119.054 121.223 0.148 0.000 2.585 407 L HA 0.257 4.599 4.340 0.004 0.000 0.226 407 L C 1.654 178.607 176.870 0.140 0.000 1.113 407 L CA 0.629 55.592 54.840 0.206 0.000 0.876 407 L CB 0.177 42.215 42.059 -0.036 0.000 1.072 407 L HN 0.550 nan 8.230 nan 0.000 0.468 408 G N -0.069 108.736 108.800 0.008 0.000 2.192 408 G HA2 -0.191 3.771 3.960 0.004 0.000 0.193 408 G HA3 -0.191 3.771 3.960 0.004 0.000 0.193 408 G C 0.181 175.065 174.900 -0.027 0.000 0.999 408 G CA -0.583 44.497 45.100 -0.034 0.000 0.659 408 G HN 0.094 nan 8.290 nan 0.000 0.503 409 L N 1.453 122.643 121.223 -0.056 0.000 2.439 409 L HA 0.414 4.756 4.340 0.004 0.000 0.269 409 L C 0.309 177.166 176.870 -0.021 0.000 1.179 409 L CA -0.343 54.455 54.840 -0.069 0.000 0.828 409 L CB 0.479 42.441 42.059 -0.162 0.000 1.106 409 L HN 0.101 nan 8.230 nan 0.000 0.467 410 D N -0.520 119.878 120.400 -0.004 0.000 2.549 410 D HA 0.268 4.910 4.640 0.004 0.000 0.270 410 D C -0.314 176.030 176.300 0.074 0.000 1.181 410 D CA -0.491 53.526 54.000 0.028 0.000 1.070 410 D CB 0.643 41.449 40.800 0.009 0.000 1.154 410 D HN 0.442 nan 8.370 nan 0.000 0.602 411 H N -0.472 118.668 119.070 0.117 0.000 2.732 411 H HA 0.174 4.732 4.556 0.003 0.000 0.351 411 H C 0.400 175.768 175.328 0.067 0.000 1.090 411 H CA 0.004 56.109 56.048 0.095 0.000 1.431 411 H CB 0.965 30.785 29.762 0.096 0.000 1.447 411 H HN 0.028 nan 8.280 nan 0.000 0.582 412 S N 0.457 116.288 115.700 0.218 0.000 2.693 412 S HA 0.116 4.588 4.470 0.004 0.000 0.276 412 S C 1.083 175.791 174.600 0.180 0.000 1.192 412 S CA -0.215 58.075 58.200 0.150 0.000 0.994 412 S CB 0.883 64.153 63.200 0.117 0.000 1.012 412 S HN 0.747 nan 8.310 nan 0.000 0.550 413 S N 0.724 116.496 115.700 0.119 0.000 2.540 413 S HA 0.247 4.719 4.470 0.004 0.000 0.222 413 S C -0.096 174.529 174.600 0.041 0.000 1.008 413 S CA -0.352 57.923 58.200 0.126 0.000 0.939 413 S CB -0.052 63.187 63.200 0.065 0.000 0.865 413 S HN 0.427 nan 8.310 nan 0.000 0.499 414 V N 4.033 123.914 119.914 -0.055 0.000 2.408 414 V HA 0.285 4.407 4.120 0.004 0.000 0.267 414 V C -1.540 174.282 176.094 -0.453 0.000 1.047 414 V CA -1.551 60.604 62.300 -0.241 0.000 0.937 414 V CB 0.869 32.483 31.823 -0.347 0.000 0.999 414 V HN 0.148 nan 8.190 nan 0.000 0.472 415 P HA -0.149 nan 4.420 nan 0.000 0.217 415 P C 1.088 178.011 177.300 -0.628 0.000 1.148 415 P CA 1.080 63.496 63.100 -1.140 0.000 0.828 415 P CB 0.344 31.639 31.700 -0.676 0.000 0.783 416 E N -0.831 119.137 120.200 -0.385 0.000 2.371 416 E HA 0.119 4.472 4.350 0.004 0.000 0.194 416 E C 0.921 177.425 176.600 -0.160 0.000 1.012 416 E CA 0.116 56.392 56.400 -0.207 0.000 0.860 416 E CB -0.675 28.984 29.700 -0.068 0.000 0.811 416 E HN 0.177 nan 8.360 nan 0.000 0.502 417 A N 0.635 123.303 122.820 -0.254 0.000 2.407 417 A HA 0.164 4.486 4.320 0.004 0.000 0.248 417 A C 1.053 178.668 177.584 0.051 0.000 1.082 417 A CA -0.347 51.630 52.037 -0.100 0.000 0.785 417 A CB 0.284 19.209 19.000 -0.125 0.000 1.020 417 A HN 0.266 nan 8.150 nan 0.000 0.489 418 L N 1.854 123.126 121.223 0.081 0.000 2.131 418 L HA -0.073 4.269 4.340 0.004 0.000 0.210 418 L C 1.685 178.716 176.870 0.268 0.000 1.092 418 L CA 1.764 56.674 54.840 0.116 0.000 0.759 418 L CB -0.305 41.783 42.059 0.049 0.000 0.903 418 L HN 0.668 nan 8.230 nan 0.000 0.435 419 M N -1.031 118.697 119.600 0.213 0.000 2.633 419 M HA 0.036 4.518 4.480 0.004 0.000 0.226 419 M C -0.163 176.328 176.300 0.318 0.000 1.137 419 M CA -0.244 55.170 55.300 0.191 0.000 1.020 419 M CB -1.535 31.102 32.600 0.060 0.000 1.675 419 M HN 0.150 nan 8.290 nan 0.000 0.500 420 Y N 4.113 124.480 120.300 0.111 0.000 2.526 420 Y HA 0.122 4.675 4.550 0.004 0.000 0.330 420 Y C -1.224 174.639 175.900 -0.061 0.000 1.156 420 Y CA -1.890 56.206 58.100 -0.006 0.000 1.419 420 Y CB 0.558 38.986 38.460 -0.054 0.000 1.250 420 Y HN 0.101 nan 8.280 nan 0.000 0.540 421 P HA -0.160 nan 4.420 nan 0.000 0.236 421 P C -0.021 176.938 177.300 -0.569 0.000 1.172 421 P CA 1.142 63.758 63.100 -0.806 0.000 0.759 421 P CB 0.087 31.200 31.700 -0.978 0.000 0.843 422 M N -0.301 118.952 119.600 -0.579 0.000 2.364 422 M HA 0.314 4.796 4.480 0.004 0.000 0.334 422 M C -0.987 175.282 176.300 -0.052 0.000 1.107 422 M CA -1.339 53.813 55.300 -0.247 0.000 0.988 422 M CB 1.734 34.234 32.600 -0.166 0.000 1.673 422 M HN -0.275 nan 8.290 nan 0.000 0.441 423 Y N 5.498 125.743 120.300 -0.092 0.000 2.425 423 Y HA 0.371 4.924 4.550 0.005 0.000 0.331 423 Y C -0.643 175.305 175.900 0.081 0.000 1.157 423 Y CA 0.410 58.501 58.100 -0.015 0.000 1.372 423 Y CB 0.509 38.977 38.460 0.013 0.000 1.253 423 Y HN 0.656 nan 8.280 nan 0.000 0.536 424 R N 6.140 126.179 120.500 -0.768 0.000 2.508 424 R HA 0.327 4.669 4.340 0.004 0.000 0.283 424 R C -2.011 173.926 176.300 -0.606 0.000 1.120 424 R CA -0.848 54.946 56.100 -0.510 0.000 0.958 424 R CB 0.532 30.729 30.300 -0.172 0.000 1.215 424 R HN 0.604 nan 8.270 nan 0.000 0.427 425 F N 2.473 122.125 119.950 -0.496 0.000 2.429 425 F HA 0.487 5.016 4.527 0.004 0.000 0.348 425 F C -0.256 175.476 175.800 -0.113 0.000 1.109 425 F CA 0.839 58.700 58.000 -0.233 0.000 1.232 425 F CB 1.618 40.608 39.000 -0.016 0.000 1.157 425 F HN 0.706 nan 8.300 nan 0.000 0.564 426 T N 4.625 118.450 114.554 -1.214 0.000 2.894 426 T HA 0.346 4.698 4.350 0.004 0.000 0.309 426 T C -1.080 173.114 174.700 -0.843 0.000 1.208 426 T CA -0.677 60.964 62.100 -0.765 0.000 1.016 426 T CB 1.157 69.805 68.868 -0.366 0.000 1.192 426 T HN 0.785 nan 8.240 nan 0.000 0.491 427 E N 0.854 120.829 120.200 -0.375 0.000 2.254 427 E HA 0.647 4.999 4.350 0.004 0.000 0.258 427 E C 0.561 177.099 176.600 -0.102 0.000 1.033 427 E CA -0.320 55.982 56.400 -0.163 0.000 0.893 427 E CB 1.324 31.027 29.700 0.005 0.000 1.204 427 E HN 1.167 nan 8.360 nan 0.000 0.425 428 G N 1.459 110.234 108.800 -0.042 0.000 2.750 428 G HA2 -0.186 3.777 3.960 0.004 0.000 0.228 428 G HA3 -0.186 3.777 3.960 0.004 0.000 0.228 428 G C -2.376 172.505 174.900 -0.032 0.000 1.367 428 G CA -0.815 44.266 45.100 -0.032 0.000 0.871 428 G HN 0.500 nan 8.290 nan 0.000 0.560 429 P HA 0.185 nan 4.420 nan 0.000 0.260 429 P C -1.898 175.361 177.300 -0.069 0.000 1.185 429 P CA -0.518 62.557 63.100 -0.041 0.000 0.763 429 P CB 0.625 32.295 31.700 -0.050 0.000 0.776 430 P HA 0.025 nan 4.420 nan 0.000 0.218 430 P C 0.504 177.720 177.300 -0.140 0.000 1.152 430 P CA 0.886 63.903 63.100 -0.139 0.000 0.826 430 P CB 0.168 31.742 31.700 -0.210 0.000 0.790 431 L N 0.217 121.334 121.223 -0.176 0.000 2.360 431 L HA 0.136 4.478 4.340 0.004 0.000 0.276 431 L C 0.949 177.791 176.870 -0.047 0.000 1.121 431 L CA -0.379 54.366 54.840 -0.158 0.000 0.845 431 L CB -0.008 41.890 42.059 -0.269 0.000 1.143 431 L HN 0.208 nan 8.230 nan 0.000 0.452 432 H N 3.898 122.925 119.070 -0.071 0.000 2.488 432 H HA 0.175 4.734 4.556 0.004 0.000 0.347 432 H C 0.467 175.787 175.328 -0.013 0.000 1.174 432 H CA -0.368 55.656 56.048 -0.040 0.000 1.307 432 H CB 1.484 31.228 29.762 -0.031 0.000 1.517 432 H HN 0.564 nan 8.280 nan 0.000 0.554 433 K N 1.513 121.754 120.400 -0.265 0.000 2.160 433 K HA -0.216 4.106 4.320 0.004 0.000 0.206 433 K C 1.343 178.065 176.600 0.203 0.000 1.047 433 K CA 2.044 58.313 56.287 -0.031 0.000 0.930 433 K CB -0.003 32.418 32.500 -0.133 0.000 0.720 433 K HN 0.590 nan 8.250 nan 0.000 0.450 434 D N 1.014 121.717 120.400 0.505 0.000 2.144 434 D HA -0.156 4.486 4.640 0.004 0.000 0.199 434 D C 1.427 177.842 176.300 0.191 0.000 0.984 434 D CA 1.252 55.405 54.000 0.254 0.000 0.834 434 D CB 0.170 41.035 40.800 0.108 0.000 0.955 434 D HN 0.115 nan 8.370 nan 0.000 0.465 435 D N -0.253 120.277 120.400 0.217 0.000 2.117 435 D HA -0.109 4.533 4.640 0.004 0.000 0.198 435 D C 2.323 178.785 176.300 0.270 0.000 0.982 435 D CA 0.664 54.808 54.000 0.240 0.000 0.828 435 D CB -0.191 40.732 40.800 0.205 0.000 0.967 435 D HN 0.193 nan 8.370 nan 0.000 0.464 436 V N 2.209 122.234 119.914 0.185 0.000 2.343 436 V HA -0.210 3.912 4.120 0.004 0.000 0.247 436 V C 2.114 178.315 176.094 0.180 0.000 1.051 436 V CA 1.397 63.800 62.300 0.171 0.000 1.036 436 V CB -0.480 31.396 31.823 0.088 0.000 0.654 436 V HN 0.150 nan 8.190 nan 0.000 0.451 437 N N 0.869 119.660 118.700 0.152 0.000 2.188 437 N HA -0.102 4.640 4.740 0.004 0.000 0.184 437 N C 1.924 177.534 175.510 0.167 0.000 1.018 437 N CA 1.603 54.739 53.050 0.143 0.000 0.858 437 N CB -0.561 37.992 38.487 0.110 0.000 0.989 437 N HN 0.535 nan 8.380 nan 0.000 0.426 438 G N 1.209 110.105 108.800 0.161 0.000 2.418 438 G HA2 -0.192 3.770 3.960 0.004 0.000 0.217 438 G HA3 -0.192 3.770 3.960 0.004 0.000 0.217 438 G C 1.601 176.617 174.900 0.194 0.000 1.158 438 G CA 0.340 45.526 45.100 0.144 0.000 0.771 438 G HN 0.235 nan 8.290 nan 0.000 0.545 439 I N 0.469 121.190 120.570 0.251 0.000 2.286 439 I HA 0.036 4.209 4.170 0.004 0.000 0.245 439 I C 2.752 179.047 176.117 0.295 0.000 1.104 439 I CA 0.886 62.359 61.300 0.289 0.000 1.397 439 I CB -0.221 38.015 38.000 0.393 0.000 1.072 439 I HN 0.021 nan 8.210 nan 0.000 0.417 440 R N -0.829 119.818 120.500 0.246 0.000 2.152 440 R HA -0.195 4.147 4.340 0.004 0.000 0.232 440 R C 2.352 178.744 176.300 0.152 0.000 1.117 440 R CA 1.170 57.385 56.100 0.192 0.000 0.981 440 R CB -0.617 29.775 30.300 0.154 0.000 0.870 440 R HN 0.532 nan 8.270 nan 0.000 0.451 441 H N 0.595 119.711 119.070 0.077 0.000 2.423 441 H HA -0.034 4.524 4.556 0.004 0.000 0.297 441 H C 1.813 177.127 175.328 -0.022 0.000 1.075 441 H CA 1.255 57.321 56.048 0.031 0.000 1.342 441 H CB 0.305 30.084 29.762 0.028 0.000 1.395 441 H HN 0.171 nan 8.280 nan 0.000 0.530 442 L N -0.665 120.574 121.223 0.027 0.000 2.168 442 L HA -0.014 4.328 4.340 0.004 0.000 0.203 442 L C 0.547 177.148 176.870 -0.448 0.000 1.078 442 L CA 0.431 55.123 54.840 -0.247 0.000 0.780 442 L CB -0.095 41.754 42.059 -0.350 0.000 0.939 442 L HN 0.095 nan 8.230 nan 0.000 0.451 443 Y N 0.000 120.316 120.300 0.026 0.000 2.660 443 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 443 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 443 Y CB 0.000 38.407 38.460 -0.089 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758