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 2ow2_1_A DATA FIRST_RESID 113 DATA SEQUENCE DLKWHHHNIT YWIQNYSEDL PRAVIDDAFA RAFALWSAVT PLTFTRVYSR DATA SEQUENCE DADIVIQFGV AEHGDGYPFD GKDGLLAHAF PPGPGIQGDA HFDDDELWSL DATA SEQUENCE GKGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXQG YSLFLVAAHQ FGHALGLDHS DATA SEQUENCE SVPEALMYPM YRFTEGPPLH KDDVNGIRHL Y 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 113 D HA 0.000 nan 4.640 nan 0.000 0.175 113 D C 0.000 176.242 176.300 -0.097 0.000 2.045 113 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 113 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 114 L N 0.655 121.793 121.223 -0.141 0.000 2.279 114 L HA 0.605 4.945 4.340 0.000 0.000 0.262 114 L C 0.023 176.755 176.870 -0.229 0.000 1.019 114 L CA -0.868 53.867 54.840 -0.174 0.000 0.823 114 L CB 2.096 44.024 42.059 -0.219 0.000 1.358 114 L HN -0.157 nan 8.230 nan 0.000 0.432 115 K N -0.714 119.560 120.400 -0.210 0.000 2.466 115 K HA 0.464 4.784 4.320 0.000 0.000 0.260 115 K C -1.840 174.704 176.600 -0.094 0.000 1.011 115 K CA -0.900 55.279 56.287 -0.180 0.000 0.871 115 K CB 1.237 33.652 32.500 -0.142 0.000 1.404 115 K HN 0.321 nan 8.250 nan 0.000 0.450 116 W N 1.491 122.975 121.300 0.306 0.000 2.238 116 W HA 0.165 4.826 4.660 0.000 0.000 0.321 116 W C 0.892 177.641 176.519 0.383 0.000 1.293 116 W CA -0.298 57.179 57.345 0.220 0.000 1.204 116 W CB 0.440 29.882 29.460 -0.031 0.000 1.167 116 W HN 0.706 nan 8.180 nan 0.000 0.553 117 H N 0.833 120.172 119.070 0.448 0.000 2.551 117 H HA -0.012 4.544 4.556 -0.000 0.000 0.266 117 H C 0.553 176.045 175.328 0.273 0.000 0.977 117 H CA 0.711 56.935 56.048 0.293 0.000 1.163 117 H CB -0.208 29.684 29.762 0.217 0.000 1.381 117 H HN 0.308 nan 8.280 nan 0.000 0.581 118 H N -2.655 116.600 119.070 0.309 0.000 2.731 118 H HA 0.295 4.851 4.556 -0.000 0.000 0.368 118 H C -0.148 175.291 175.328 0.186 0.000 1.168 118 H CA -0.627 55.493 56.048 0.120 0.000 1.181 118 H CB 0.824 30.620 29.762 0.056 0.000 1.743 118 H HN 0.243 nan 8.280 nan 0.000 0.547 119 H N 0.476 119.516 119.070 -0.049 0.000 2.586 119 H HA 0.054 4.610 4.556 -0.000 0.000 0.273 119 H C -0.235 174.910 175.328 -0.304 0.000 0.997 119 H CA -0.028 55.886 56.048 -0.224 0.000 1.177 119 H CB 0.496 30.187 29.762 -0.118 0.000 1.471 119 H HN 0.659 nan 8.280 nan 0.000 0.538 120 N N 1.023 119.705 118.700 -0.030 0.000 3.301 120 N HA 0.183 4.923 4.740 0.000 0.000 0.289 120 N C -0.929 174.536 175.510 -0.076 0.000 1.343 120 N CA -0.359 52.648 53.050 -0.072 0.000 1.136 120 N CB 0.129 38.621 38.487 0.009 0.000 1.402 120 N HN 0.001 nan 8.380 nan 0.000 0.516 121 I N 0.931 121.276 120.570 -0.375 0.000 2.696 121 I HA 0.134 4.304 4.170 0.000 0.000 0.284 121 I C 1.006 176.998 176.117 -0.208 0.000 1.129 121 I CA 0.095 61.166 61.300 -0.383 0.000 1.410 121 I CB 0.838 38.519 38.000 -0.532 0.000 1.399 121 I HN 0.501 nan 8.210 nan 0.000 0.579 122 T N 3.000 117.458 114.554 -0.160 0.000 2.887 122 T HA 0.778 5.128 4.350 0.000 0.000 0.288 122 T C -0.873 173.789 174.700 -0.063 0.000 1.021 122 T CA -0.733 61.288 62.100 -0.132 0.000 1.000 122 T CB 1.553 70.334 68.868 -0.146 0.000 1.034 122 T HN 0.483 nan 8.240 nan 0.000 0.467 123 Y N -0.666 119.503 120.300 -0.218 0.000 2.553 123 Y HA 0.822 5.372 4.550 -0.000 0.000 0.347 123 Y C -1.778 174.116 175.900 -0.010 0.000 1.019 123 Y CA -2.190 55.826 58.100 -0.139 0.000 1.032 123 Y CB 1.447 39.733 38.460 -0.291 0.000 1.284 123 Y HN 0.969 nan 8.280 nan 0.000 0.466 124 W N 5.745 126.999 121.300 -0.076 0.000 2.715 124 W HA 0.688 5.348 4.660 -0.000 0.000 0.331 124 W C -2.065 174.437 176.519 -0.028 0.000 1.031 124 W CA -2.361 54.883 57.345 -0.167 0.000 1.237 124 W CB 1.318 30.699 29.460 -0.133 0.000 1.378 124 W HN 0.636 nan 8.180 nan 0.000 0.454 125 I N 6.998 127.359 120.570 -0.348 0.000 2.329 125 I HA -0.013 4.157 4.170 0.000 0.000 0.295 125 I C 1.554 177.157 176.117 -0.857 0.000 1.109 125 I CA 0.215 61.246 61.300 -0.450 0.000 1.297 125 I CB 1.050 38.940 38.000 -0.184 0.000 1.433 125 I HN 0.658 nan 8.210 nan 0.000 0.509 126 Q N 5.667 124.853 119.800 -1.024 0.000 1.965 126 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 126 Q C 0.182 175.950 176.000 -0.387 0.000 0.981 126 Q CA 1.640 56.826 55.803 -1.029 0.000 0.834 126 Q CB 0.330 28.587 28.738 -0.800 0.000 0.900 126 Q HN 0.879 nan 8.270 nan 0.000 0.426 127 N N -2.738 115.823 118.700 -0.231 0.000 2.831 127 N HA 0.313 5.053 4.740 0.000 0.000 0.276 127 N C -1.646 173.857 175.510 -0.012 0.000 1.416 127 N CA -0.674 52.372 53.050 -0.007 0.000 0.799 127 N CB 0.422 38.961 38.487 0.086 0.000 1.554 127 N HN -0.009 nan 8.380 nan 0.000 0.541 128 Y N -1.435 118.909 120.300 0.072 0.000 2.659 128 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 128 Y C 0.492 176.032 175.900 -0.599 0.000 1.064 128 Y CA -1.078 56.920 58.100 -0.170 0.000 1.141 128 Y CB 1.855 40.236 38.460 -0.131 0.000 1.316 128 Y HN 0.628 nan 8.280 nan 0.000 0.509 129 S N -0.147 114.949 115.700 -1.007 0.000 2.585 129 S HA 0.203 4.673 4.470 0.000 0.000 0.277 129 S C 0.370 174.783 174.600 -0.312 0.000 1.241 129 S CA -0.499 57.192 58.200 -0.849 0.000 1.041 129 S CB 0.734 63.247 63.200 -1.146 0.000 0.987 129 S HN 0.757 nan 8.310 nan 0.000 0.512 130 E N 1.750 121.854 120.200 -0.160 0.000 2.511 130 E HA -0.041 4.309 4.350 0.000 0.000 0.196 130 E C 0.298 176.861 176.600 -0.061 0.000 1.066 130 E CA 0.379 56.730 56.400 -0.082 0.000 0.871 130 E CB 0.124 29.801 29.700 -0.038 0.000 0.863 130 E HN 0.618 nan 8.360 nan 0.000 0.520 131 D N -0.032 120.337 120.400 -0.052 0.000 2.249 131 D HA 0.051 4.691 4.640 0.000 0.000 0.205 131 D C 0.426 176.710 176.300 -0.027 0.000 0.962 131 D CA 0.762 54.757 54.000 -0.008 0.000 0.860 131 D CB 0.490 41.337 40.800 0.077 0.000 0.955 131 D HN 0.096 nan 8.370 nan 0.000 0.505 132 L N -0.113 121.071 121.223 -0.066 0.000 2.350 132 L HA 0.437 4.777 4.340 0.000 0.000 0.260 132 L C -2.484 174.328 176.870 -0.097 0.000 1.015 132 L CA -2.222 52.577 54.840 -0.069 0.000 0.821 132 L CB 2.320 44.341 42.059 -0.064 0.000 1.370 132 L HN -0.375 nan 8.230 nan 0.000 0.416 133 P HA 0.198 nan 4.420 nan 0.000 0.269 133 P C 0.113 177.323 177.300 -0.151 0.000 1.215 133 P CA -0.307 62.725 63.100 -0.112 0.000 0.780 133 P CB 0.655 32.307 31.700 -0.079 0.000 0.898 134 R N 2.169 122.512 120.500 -0.261 0.000 2.096 134 R HA -0.188 4.152 4.340 0.000 0.000 0.240 134 R C 1.944 178.174 176.300 -0.118 0.000 1.139 134 R CA 2.008 57.851 56.100 -0.429 0.000 0.952 134 R CB -1.139 28.755 30.300 -0.676 0.000 0.854 134 R HN 0.518 nan 8.270 nan 0.000 0.436 135 A N 0.732 123.510 122.820 -0.070 0.000 2.019 135 A HA -0.077 4.243 4.320 0.000 0.000 0.219 135 A C 2.359 179.951 177.584 0.013 0.000 1.164 135 A CA 1.136 53.179 52.037 0.009 0.000 0.644 135 A CB -0.300 18.701 19.000 0.001 0.000 0.805 135 A HN 0.116 nan 8.150 nan 0.000 0.449 136 V N 0.109 120.008 119.914 -0.025 0.000 2.307 136 V HA -0.237 3.883 4.120 0.000 0.000 0.245 136 V C 2.390 178.447 176.094 -0.060 0.000 1.045 136 V CA 1.912 64.190 62.300 -0.038 0.000 1.024 136 V CB -0.618 31.174 31.823 -0.052 0.000 0.651 136 V HN 0.580 nan 8.190 nan 0.000 0.449 137 I N 0.135 120.665 120.570 -0.066 0.000 2.179 137 I HA -0.222 3.948 4.170 0.000 0.000 0.242 137 I C 2.350 178.368 176.117 -0.165 0.000 1.088 137 I CA 1.596 62.783 61.300 -0.189 0.000 1.357 137 I CB -0.565 37.439 38.000 0.006 0.000 1.051 137 I HN 0.314 nan 8.210 nan 0.000 0.409 138 D N 0.758 121.253 120.400 0.157 0.000 2.116 138 D HA -0.255 4.385 4.640 0.000 0.000 0.193 138 D C 1.731 178.176 176.300 0.242 0.000 0.998 138 D CA 1.779 55.967 54.000 0.313 0.000 0.836 138 D CB -0.530 40.463 40.800 0.323 0.000 0.951 138 D HN 0.360 nan 8.370 nan 0.000 0.449 139 D N 0.323 120.801 120.400 0.131 0.000 2.104 139 D HA -0.123 4.517 4.640 0.000 0.000 0.194 139 D C 1.951 178.310 176.300 0.098 0.000 0.994 139 D CA 1.873 55.937 54.000 0.106 0.000 0.830 139 D CB -0.139 40.684 40.800 0.040 0.000 0.959 139 D HN 0.103 nan 8.370 nan 0.000 0.452 140 A N -0.276 122.547 122.820 0.005 0.000 1.873 140 A HA -0.179 4.141 4.320 0.000 0.000 0.218 140 A C 2.147 179.864 177.584 0.222 0.000 1.193 140 A CA 1.650 53.702 52.037 0.025 0.000 0.629 140 A CB -1.288 17.602 19.000 -0.184 0.000 0.826 140 A HN 0.330 nan 8.150 nan 0.000 0.447 141 F N 0.092 120.155 119.950 0.188 0.000 2.095 141 F HA -0.104 4.423 4.527 0.000 0.000 0.298 141 F C 2.902 178.872 175.800 0.283 0.000 1.104 141 F CA 0.500 58.635 58.000 0.224 0.000 1.232 141 F CB -1.265 37.880 39.000 0.242 0.000 0.987 141 F HN 0.278 nan 8.300 nan 0.000 0.475 142 A N 0.284 123.394 122.820 0.483 0.000 1.883 142 A HA -0.230 4.090 4.320 0.000 0.000 0.217 142 A C 2.387 180.178 177.584 0.344 0.000 1.186 142 A CA 1.900 54.177 52.037 0.400 0.000 0.624 142 A CB -0.754 18.440 19.000 0.323 0.000 0.822 142 A HN 0.343 nan 8.150 nan 0.000 0.444 143 R N -0.646 120.039 120.500 0.309 0.000 2.092 143 R HA -0.036 4.304 4.340 0.000 0.000 0.231 143 R C 2.497 179.086 176.300 0.483 0.000 1.119 143 R CA 1.043 57.332 56.100 0.316 0.000 0.970 143 R CB -0.478 29.897 30.300 0.126 0.000 0.864 143 R HN 0.534 nan 8.270 nan 0.000 0.440 144 A N 1.144 124.258 122.820 0.489 0.000 1.851 144 A HA -0.178 4.142 4.320 0.000 0.000 0.216 144 A C 1.894 179.558 177.584 0.132 0.000 1.195 144 A CA 1.314 53.478 52.037 0.213 0.000 0.622 144 A CB -0.719 18.384 19.000 0.173 0.000 0.831 144 A HN 0.170 nan 8.150 nan 0.000 0.444 145 F N 0.260 120.269 119.950 0.098 0.000 2.095 145 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 145 F C 2.884 178.650 175.800 -0.057 0.000 1.104 145 F CA 1.060 58.838 58.000 -0.370 0.000 1.232 145 F CB -0.912 37.619 39.000 -0.782 0.000 0.987 145 F HN 0.261 nan 8.300 nan 0.000 0.475 146 A N 0.179 123.176 122.820 0.294 0.000 2.009 146 A HA -0.230 4.090 4.320 0.000 0.000 0.222 146 A C 2.278 179.971 177.584 0.182 0.000 1.175 146 A CA 1.850 54.045 52.037 0.264 0.000 0.651 146 A CB -1.249 17.881 19.000 0.216 0.000 0.815 146 A HN 0.445 nan 8.150 nan 0.000 0.459 147 L N -2.738 118.522 121.223 0.062 0.000 2.012 147 L HA -0.243 4.097 4.340 0.000 0.000 0.210 147 L C 2.657 179.444 176.870 -0.138 0.000 1.073 147 L CA 1.804 56.556 54.840 -0.147 0.000 0.748 147 L CB -0.541 41.253 42.059 -0.441 0.000 0.891 147 L HN 0.666 nan 8.230 nan 0.000 0.431 148 W N -0.353 121.042 121.300 0.158 0.000 2.407 148 W HA -0.156 4.504 4.660 0.000 0.000 0.305 148 W C 3.027 179.701 176.519 0.258 0.000 1.196 148 W CA 0.901 58.368 57.345 0.203 0.000 1.311 148 W CB -0.693 28.903 29.460 0.227 0.000 1.135 148 W HN 0.167 nan 8.180 nan 0.000 0.514 149 S N 0.689 116.768 115.700 0.631 0.000 2.440 149 S HA -0.169 4.301 4.470 0.000 0.000 0.238 149 S C 1.827 176.549 174.600 0.202 0.000 1.010 149 S CA 1.202 59.623 58.200 0.368 0.000 0.972 149 S CB -0.733 62.696 63.200 0.381 0.000 0.774 149 S HN 0.174 nan 8.310 nan 0.000 0.501 150 A N 1.292 124.227 122.820 0.192 0.000 2.014 150 A HA 0.185 4.505 4.320 0.000 0.000 0.218 150 A C 2.123 179.767 177.584 0.099 0.000 1.163 150 A CA 1.306 53.412 52.037 0.116 0.000 0.652 150 A CB -0.604 18.446 19.000 0.083 0.000 0.808 150 A HN 1.218 nan 8.150 nan 0.000 0.449 151 V N -2.715 117.278 119.914 0.131 0.000 3.319 151 V HA 0.340 4.460 4.120 0.000 0.000 0.317 151 V C 0.298 176.472 176.094 0.133 0.000 1.411 151 V CA 0.534 62.906 62.300 0.121 0.000 1.112 151 V CB -1.117 30.783 31.823 0.128 0.000 1.031 151 V HN 0.559 nan 8.190 nan 0.000 0.448 152 T N -3.425 111.201 114.554 0.120 0.000 2.843 152 T HA 0.543 4.893 4.350 0.000 0.000 0.302 152 T C -2.688 172.002 174.700 -0.017 0.000 1.232 152 T CA -0.944 61.194 62.100 0.063 0.000 1.009 152 T CB 1.834 70.747 68.868 0.075 0.000 1.254 152 T HN -0.011 nan 8.240 nan 0.000 0.504 153 P HA 0.211 nan 4.420 nan 0.000 0.249 153 P C 0.150 177.325 177.300 -0.209 0.000 1.241 153 P CA -0.143 62.906 63.100 -0.085 0.000 0.781 153 P CB -0.034 31.677 31.700 0.019 0.000 1.088 154 L N 0.512 121.529 121.223 -0.343 0.000 2.436 154 L HA 0.276 4.616 4.340 0.000 0.000 0.265 154 L C 1.140 177.697 176.870 -0.522 0.000 1.168 154 L CA 0.136 54.663 54.840 -0.521 0.000 0.815 154 L CB 0.541 42.218 42.059 -0.637 0.000 1.109 154 L HN 0.011 nan 8.230 nan 0.000 0.462 155 T N -1.528 112.588 114.554 -0.730 0.000 2.906 155 T HA 0.690 5.040 4.350 0.000 0.000 0.295 155 T C -0.865 173.246 174.700 -0.981 0.000 1.061 155 T CA -0.671 61.072 62.100 -0.595 0.000 1.000 155 T CB 1.537 70.249 68.868 -0.260 0.000 1.103 155 T HN 0.162 nan 8.240 nan 0.000 0.486 156 F N 0.444 120.317 119.950 -0.127 0.000 2.536 156 F HA 0.594 5.121 4.527 -0.000 0.000 0.322 156 F C 0.287 176.030 175.800 -0.095 0.000 1.144 156 F CA -0.659 57.197 58.000 -0.240 0.000 0.924 156 F CB 2.638 41.311 39.000 -0.545 0.000 1.181 156 F HN 0.617 nan 8.300 nan 0.000 0.438 157 T N 3.214 117.771 114.554 0.006 0.000 2.812 157 T HA 0.338 4.688 4.350 0.000 0.000 0.282 157 T C -0.324 174.115 174.700 -0.436 0.000 0.990 157 T CA -0.718 61.321 62.100 -0.103 0.000 0.960 157 T CB 1.284 70.086 68.868 -0.111 0.000 0.948 157 T HN 0.505 nan 8.240 nan 0.000 0.438 158 R N 3.282 123.390 120.500 -0.653 0.000 2.316 158 R HA 0.462 4.802 4.340 0.000 0.000 0.314 158 R C 0.074 175.982 176.300 -0.653 0.000 1.069 158 R CA -0.226 55.184 56.100 -1.150 0.000 0.959 158 R CB 0.063 29.895 30.300 -0.780 0.000 0.987 158 R HN 0.546 nan 8.270 nan 0.000 0.446 159 V N 2.561 122.082 119.914 -0.655 0.000 3.229 159 V HA 0.518 4.638 4.120 0.000 0.000 0.310 159 V C -0.890 174.787 176.094 -0.695 0.000 1.206 159 V CA -0.741 61.281 62.300 -0.464 0.000 1.051 159 V CB 1.566 33.230 31.823 -0.264 0.000 1.183 159 V HN 0.786 nan 8.190 nan 0.000 0.466 160 Y N 0.872 121.072 120.300 -0.167 0.000 2.629 160 Y HA 0.664 5.214 4.550 0.000 0.000 0.282 160 Y C 0.585 176.040 175.900 -0.742 0.000 0.994 160 Y CA 0.206 58.133 58.100 -0.288 0.000 1.126 160 Y CB 0.647 39.071 38.460 -0.059 0.000 1.187 160 Y HN 0.913 nan 8.280 nan 0.000 0.600 161 S N -1.276 113.884 115.700 -0.900 0.000 2.588 161 S HA 0.501 4.971 4.470 0.000 0.000 0.275 161 S C 0.619 174.664 174.600 -0.924 0.000 1.130 161 S CA -1.087 56.611 58.200 -0.836 0.000 0.855 161 S CB 1.813 64.785 63.200 -0.380 0.000 1.116 161 S HN 0.184 nan 8.310 nan 0.000 0.472 162 R N 0.991 121.069 120.500 -0.705 0.000 2.241 162 R HA -0.014 4.326 4.340 0.000 0.000 0.224 162 R C 0.213 176.464 176.300 -0.082 0.000 1.101 162 R CA 0.894 56.831 56.100 -0.272 0.000 0.995 162 R CB -1.171 29.071 30.300 -0.097 0.000 0.870 162 R HN 0.681 nan 8.270 nan 0.000 0.463 163 D N 1.519 121.830 120.400 -0.148 0.000 2.351 163 D HA -0.004 4.636 4.640 0.000 0.000 0.216 163 D C 0.645 176.916 176.300 -0.049 0.000 0.968 163 D CA 0.610 54.562 54.000 -0.081 0.000 0.899 163 D CB -0.182 40.555 40.800 -0.105 0.000 0.907 163 D HN 0.194 nan 8.370 nan 0.000 0.514 164 A N 1.100 123.899 122.820 -0.034 0.000 2.555 164 A HA -0.085 4.235 4.320 0.000 0.000 0.233 164 A C 1.220 178.823 177.584 0.033 0.000 1.060 164 A CA 0.136 52.177 52.037 0.007 0.000 0.759 164 A CB 0.405 19.479 19.000 0.123 0.000 0.995 164 A HN -0.035 nan 8.150 nan 0.000 0.506 165 D N 0.547 120.919 120.400 -0.046 0.000 2.084 165 D HA -0.033 4.607 4.640 0.000 0.000 0.196 165 D C 0.353 176.672 176.300 0.031 0.000 0.985 165 D CA 1.570 55.485 54.000 -0.141 0.000 0.826 165 D CB -0.025 40.467 40.800 -0.512 0.000 0.978 165 D HN 0.557 nan 8.370 nan 0.000 0.456 166 I N 1.323 121.937 120.570 0.072 0.000 2.389 166 I HA 0.144 4.314 4.170 0.000 0.000 0.288 166 I C -0.630 175.626 176.117 0.231 0.000 0.999 166 I CA -0.602 60.818 61.300 0.200 0.000 1.129 166 I CB 2.514 40.645 38.000 0.218 0.000 1.288 166 I HN -0.355 nan 8.210 nan 0.000 0.444 167 V N 7.423 127.481 119.914 0.239 0.000 2.370 167 V HA 0.418 4.538 4.120 0.000 0.000 0.283 167 V C 0.165 176.327 176.094 0.114 0.000 1.023 167 V CA -0.505 61.915 62.300 0.199 0.000 0.857 167 V CB 1.591 33.574 31.823 0.266 0.000 0.985 167 V HN 0.474 nan 8.190 nan 0.000 0.443 168 I N 5.264 125.807 120.570 -0.044 0.000 2.315 168 I HA 0.467 4.637 4.170 0.000 0.000 0.291 168 I C 0.024 176.016 176.117 -0.208 0.000 1.006 168 I CA 0.044 61.271 61.300 -0.122 0.000 1.265 168 I CB 1.070 38.848 38.000 -0.371 0.000 1.387 168 I HN 0.676 nan 8.210 nan 0.000 0.475 169 Q N 6.887 126.615 119.800 -0.119 0.000 2.331 169 Q HA 0.471 4.811 4.340 0.000 0.000 0.272 169 Q C -1.917 173.980 176.000 -0.171 0.000 1.062 169 Q CA -0.633 55.086 55.803 -0.140 0.000 0.806 169 Q CB 2.243 30.897 28.738 -0.140 0.000 1.312 169 Q HN 0.448 nan 8.270 nan 0.000 0.431 170 F N 0.920 120.863 119.950 -0.012 0.000 2.399 170 F HA 0.795 5.322 4.527 0.000 0.000 0.334 170 F C 0.909 176.711 175.800 0.003 0.000 1.097 170 F CA 0.147 58.150 58.000 0.005 0.000 1.076 170 F CB 2.168 41.156 39.000 -0.019 0.000 1.162 170 F HN 0.652 nan 8.300 nan 0.000 0.495 171 G N 0.374 109.278 108.800 0.172 0.000 2.682 171 G HA2 0.651 4.611 3.960 0.000 0.000 0.290 171 G HA3 0.651 4.611 3.960 0.000 0.000 0.290 171 G C -1.970 173.068 174.900 0.230 0.000 1.425 171 G CA -0.876 44.331 45.100 0.178 0.000 0.807 171 G HN 0.763 nan 8.290 nan 0.000 0.482 172 V N -2.797 117.280 119.914 0.273 0.000 2.709 172 V HA 0.872 4.992 4.120 0.000 0.000 0.308 172 V C 0.905 177.190 176.094 0.318 0.000 1.062 172 V CA 0.458 62.923 62.300 0.275 0.000 0.901 172 V CB 0.472 32.401 31.823 0.176 0.000 1.003 172 V HN 2.897 nan 8.190 nan 0.000 0.425 173 A N 3.627 126.652 122.820 0.341 0.000 5.481 173 A HA -0.229 4.091 4.320 0.000 0.000 0.318 173 A C 0.424 178.196 177.584 0.313 0.000 1.837 173 A CA 1.661 53.864 52.037 0.276 0.000 0.717 173 A CB -2.223 16.883 19.000 0.177 0.000 1.349 173 A HN 1.563 nan 8.150 nan 0.000 0.388 174 E N 2.169 122.484 120.200 0.192 0.000 2.415 174 E HA 0.428 4.778 4.350 0.000 0.000 0.263 174 E C 0.560 177.275 176.600 0.191 0.000 0.995 174 E CA 0.815 57.285 56.400 0.117 0.000 0.915 174 E CB 0.059 29.789 29.700 0.050 0.000 0.951 174 E HN 0.829 nan 8.360 nan 0.000 0.449 175 H N 1.507 120.615 119.070 0.064 0.000 3.064 175 H HA 0.362 4.918 4.556 -0.000 0.000 0.232 175 H C 0.766 176.128 175.328 0.057 0.000 1.308 175 H CA -0.178 55.910 56.048 0.067 0.000 1.010 175 H CB -0.100 29.714 29.762 0.086 0.000 2.408 175 H HN 0.678 nan 8.280 nan 0.000 0.599 176 G N 1.924 110.662 108.800 -0.103 0.000 3.349 176 G HA2 -0.315 3.645 3.960 0.000 0.000 0.202 176 G HA3 -0.315 3.645 3.960 0.000 0.000 0.202 176 G C 0.150 174.991 174.900 -0.098 0.000 1.588 176 G CA 0.177 45.242 45.100 -0.059 0.000 1.198 176 G HN 0.656 nan 8.290 nan 0.000 0.588 177 D N 0.666 120.989 120.400 -0.129 0.000 2.314 177 D HA 0.461 5.101 4.640 0.000 0.000 0.252 177 D C 1.519 177.724 176.300 -0.158 0.000 1.295 177 D CA 0.540 54.525 54.000 -0.025 0.000 0.995 177 D CB 0.096 41.074 40.800 0.297 0.000 1.125 177 D HN 0.846 nan 8.370 nan 0.000 0.537 178 G N -2.079 106.574 108.800 -0.245 0.000 3.189 178 G HA2 0.055 4.015 3.960 0.000 0.000 0.225 178 G HA3 0.055 4.015 3.960 0.000 0.000 0.225 178 G C -0.562 173.974 174.900 -0.606 0.000 1.159 178 G CA -0.271 44.556 45.100 -0.456 0.000 0.763 178 G HN 0.399 nan 8.290 nan 0.000 0.549 179 Y N 1.740 121.945 120.300 -0.159 0.000 2.836 179 Y HA 0.330 4.880 4.550 -0.000 0.000 0.359 179 Y C -2.128 173.711 175.900 -0.101 0.000 1.060 179 Y CA -3.430 54.572 58.100 -0.162 0.000 1.161 179 Y CB 0.882 39.146 38.460 -0.328 0.000 1.225 179 Y HN -0.007 nan 8.280 nan 0.000 0.621 180 P HA 0.008 nan 4.420 nan 0.000 0.272 180 P C -0.426 176.934 177.300 0.099 0.000 1.223 180 P CA -0.008 63.142 63.100 0.082 0.000 0.784 180 P CB 0.993 32.733 31.700 0.067 0.000 0.923 181 F N 1.283 121.435 119.950 0.337 0.000 2.418 181 F HA 0.079 4.606 4.527 -0.000 0.000 0.341 181 F C 1.490 177.367 175.800 0.128 0.000 1.120 181 F CA 0.080 58.195 58.000 0.191 0.000 1.232 181 F CB -0.050 39.009 39.000 0.099 0.000 1.175 181 F HN 0.292 nan 8.300 nan 0.000 0.569 182 D N -0.067 120.522 120.400 0.314 0.000 2.413 182 D HA 0.344 4.984 4.640 0.000 0.000 0.237 182 D C 1.016 177.393 176.300 0.128 0.000 1.171 182 D CA 0.228 54.334 54.000 0.176 0.000 0.839 182 D CB -0.459 40.419 40.800 0.130 0.000 0.950 182 D HN 0.756 nan 8.370 nan 0.000 0.499 183 G N 0.585 109.471 108.800 0.143 0.000 2.641 183 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 183 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 183 G C -0.078 174.840 174.900 0.031 0.000 1.315 183 G CA -0.302 44.847 45.100 0.081 0.000 0.907 183 G HN 0.569 nan 8.290 nan 0.000 0.572 184 K N 1.580 121.987 120.400 0.012 0.000 2.569 184 K HA 0.259 4.579 4.320 0.000 0.000 0.280 184 K C 1.101 177.698 176.600 -0.005 0.000 0.984 184 K CA 1.465 57.746 56.287 -0.010 0.000 1.064 184 K CB -0.204 32.293 32.500 -0.004 0.000 0.866 184 K HN 0.803 nan 8.250 nan 0.000 0.492 185 D N 1.156 121.547 120.400 -0.015 0.000 4.443 185 D HA -0.249 4.391 4.640 0.000 0.000 0.302 185 D C 0.712 176.986 176.300 -0.043 0.000 2.380 185 D CA 1.765 55.767 54.000 0.002 0.000 1.094 185 D CB -0.934 39.901 40.800 0.057 0.000 1.105 185 D HN 0.895 nan 8.370 nan 0.000 1.285 186 G N -0.640 108.145 108.800 -0.025 0.000 2.528 186 G HA2 -0.305 3.655 3.960 0.000 0.000 0.262 186 G HA3 -0.305 3.655 3.960 0.000 0.000 0.262 186 G C 0.084 174.958 174.900 -0.043 0.000 1.200 186 G CA 0.071 45.166 45.100 -0.008 0.000 0.951 186 G HN 0.829 nan 8.290 nan 0.000 0.566 187 L N 1.454 122.701 121.223 0.039 0.000 2.628 187 L HA 0.118 4.458 4.340 0.000 0.000 0.274 187 L C 1.728 178.597 176.870 -0.002 0.000 1.209 187 L CA 0.151 55.048 54.840 0.095 0.000 0.930 187 L CB 0.124 42.351 42.059 0.280 0.000 1.183 187 L HN 0.530 nan 8.230 nan 0.000 0.492 188 L N 5.125 126.283 121.223 -0.109 0.000 2.316 188 L HA 0.372 4.712 4.340 0.000 0.000 0.207 188 L C 0.661 177.472 176.870 -0.098 0.000 1.070 188 L CA 0.440 55.138 54.840 -0.236 0.000 0.820 188 L CB -0.146 41.669 42.059 -0.406 0.000 0.992 188 L HN 0.768 nan 8.230 nan 0.000 0.466 189 A N -0.783 122.007 122.820 -0.050 0.000 2.522 189 A HA 0.559 4.879 4.320 0.000 0.000 0.291 189 A C -1.618 175.918 177.584 -0.080 0.000 1.039 189 A CA -0.615 51.306 52.037 -0.192 0.000 0.643 189 A CB 0.806 19.486 19.000 -0.533 0.000 1.310 189 A HN 0.331 nan 8.150 nan 0.000 0.436 190 H N -0.957 118.047 119.070 -0.111 0.000 3.085 190 H HA 0.803 5.359 4.556 0.000 0.000 0.356 190 H C -0.877 174.225 175.328 -0.378 0.000 1.178 190 H CA -0.387 55.506 56.048 -0.258 0.000 1.214 190 H CB 1.471 31.038 29.762 -0.323 0.000 1.881 190 H HN 1.631 nan 8.280 nan 0.000 0.538 191 A N 2.852 125.540 122.820 -0.221 0.000 2.371 191 A HA 0.593 4.913 4.320 0.000 0.000 0.311 191 A C -1.430 175.991 177.584 -0.272 0.000 1.068 191 A CA -0.717 51.225 52.037 -0.158 0.000 0.744 191 A CB 1.049 20.042 19.000 -0.012 0.000 1.239 191 A HN 0.416 nan 8.150 nan 0.000 0.435 192 F N 3.083 122.960 119.950 -0.121 0.000 2.384 192 F HA 0.421 4.948 4.527 -0.000 0.000 0.338 192 F C -1.491 174.267 175.800 -0.069 0.000 1.103 192 F CA -1.945 55.978 58.000 -0.129 0.000 1.157 192 F CB 0.772 39.706 39.000 -0.109 0.000 1.167 192 F HN 0.367 nan 8.300 nan 0.000 0.529 193 P HA 0.074 nan 4.420 nan 0.000 0.271 193 P C -2.699 174.510 177.300 -0.152 0.000 1.244 193 P CA -1.342 61.721 63.100 -0.061 0.000 0.793 193 P CB -0.125 31.510 31.700 -0.110 0.000 0.984 194 P HA 0.179 nan 4.420 nan 0.000 0.263 194 P C 0.309 177.216 177.300 -0.656 0.000 1.175 194 P CA 1.281 63.746 63.100 -1.059 0.000 0.761 194 P CB -0.207 30.670 31.700 -1.373 0.000 0.794 195 G N 2.999 111.441 108.800 -0.597 0.000 2.320 195 G HA2 0.332 4.292 3.960 0.000 0.000 0.297 195 G HA3 0.332 4.292 3.960 0.000 0.000 0.297 195 G C -3.369 171.542 174.900 0.018 0.000 1.344 195 G CA -0.816 44.157 45.100 -0.212 0.000 0.851 195 G HN 0.285 nan 8.290 nan 0.000 0.567 196 P HA 0.535 nan 4.420 nan 0.000 0.276 196 P C 1.077 178.411 177.300 0.058 0.000 1.261 196 P CA 1.247 64.395 63.100 0.080 0.000 0.800 196 P CB 1.070 32.793 31.700 0.038 0.000 1.066 197 G N 0.813 109.649 108.800 0.061 0.000 2.574 197 G HA2 -0.358 3.602 3.960 0.000 0.000 0.282 197 G HA3 -0.358 3.602 3.960 0.000 0.000 0.282 197 G C 0.936 175.851 174.900 0.025 0.000 1.257 197 G CA 0.220 45.338 45.100 0.031 0.000 0.956 197 G HN 0.584 nan 8.290 nan 0.000 0.560 198 I N 0.870 121.405 120.570 -0.059 0.000 2.381 198 I HA -0.134 4.036 4.170 0.000 0.000 0.255 198 I C 1.203 177.218 176.117 -0.170 0.000 1.140 198 I CA 1.572 62.773 61.300 -0.165 0.000 1.404 198 I CB -0.326 37.435 38.000 -0.399 0.000 1.075 198 I HN 0.476 nan 8.210 nan 0.000 0.433 199 Q N 1.073 120.825 119.800 -0.080 0.000 2.304 199 Q HA 0.001 4.341 4.340 0.000 0.000 0.315 199 Q C 1.123 177.251 176.000 0.214 0.000 1.075 199 Q CA 1.309 57.139 55.803 0.046 0.000 0.988 199 Q CB 0.198 28.942 28.738 0.010 0.000 1.146 199 Q HN 0.664 nan 8.270 nan 0.000 0.383 200 G N 2.975 111.951 108.800 0.294 0.000 2.284 200 G HA2 -0.211 3.749 3.960 0.000 0.000 0.230 200 G HA3 -0.211 3.749 3.960 0.000 0.000 0.230 200 G C -0.263 174.864 174.900 0.379 0.000 1.021 200 G CA 0.055 45.437 45.100 0.470 0.000 0.619 200 G HN 0.604 nan 8.290 nan 0.000 0.510 201 D N 1.560 122.139 120.400 0.298 0.000 2.414 201 D HA 0.553 5.193 4.640 0.000 0.000 0.242 201 D C 0.552 177.005 176.300 0.255 0.000 1.129 201 D CA 1.013 55.180 54.000 0.277 0.000 0.885 201 D CB 1.359 42.318 40.800 0.264 0.000 1.198 201 D HN 0.842 nan 8.370 nan 0.000 0.437 202 A N 2.863 125.821 122.820 0.230 0.000 2.303 202 A HA 0.422 4.742 4.320 0.000 0.000 0.320 202 A C -0.690 176.958 177.584 0.108 0.000 1.192 202 A CA -0.624 51.452 52.037 0.065 0.000 0.821 202 A CB 0.489 19.523 19.000 0.055 0.000 1.188 202 A HN 0.645 nan 8.150 nan 0.000 0.492 203 H N 0.887 119.816 119.070 -0.235 0.000 2.469 203 H HA 0.556 5.112 4.556 0.000 0.000 0.342 203 H C -1.546 173.413 175.328 -0.616 0.000 1.115 203 H CA -0.446 55.459 56.048 -0.239 0.000 1.204 203 H CB 1.715 31.453 29.762 -0.041 0.000 1.492 203 H HN 0.588 nan 8.280 nan 0.000 0.499 204 F N 0.867 120.600 119.950 -0.361 0.000 2.507 204 F HA 0.076 4.603 4.527 0.000 0.000 0.325 204 F C 0.276 175.702 175.800 -0.623 0.000 1.116 204 F CA -1.018 56.642 58.000 -0.566 0.000 0.930 204 F CB 1.449 39.859 39.000 -0.983 0.000 1.146 204 F HN 0.515 nan 8.300 nan 0.000 0.447 205 D N 2.562 122.509 120.400 -0.755 0.000 2.398 205 D HA -0.032 4.608 4.640 0.000 0.000 0.250 205 D C 0.689 177.057 176.300 0.114 0.000 1.287 205 D CA 0.311 53.779 54.000 -0.887 0.000 0.992 205 D CB 0.188 40.416 40.800 -0.953 0.000 1.071 205 D HN 0.491 nan 8.370 nan 0.000 0.514 206 D N 2.188 122.728 120.400 0.234 0.000 2.379 206 D HA -0.109 4.531 4.640 0.000 0.000 0.243 206 D C 0.605 177.017 176.300 0.186 0.000 1.088 206 D CA 0.368 54.594 54.000 0.376 0.000 0.925 206 D CB 0.254 41.210 40.800 0.261 0.000 0.888 206 D HN 0.287 nan 8.370 nan 0.000 0.529 207 D N -0.374 120.076 120.400 0.084 0.000 2.360 207 D HA 0.012 4.652 4.640 0.000 0.000 0.210 207 D C 0.329 176.597 176.300 -0.053 0.000 1.047 207 D CA 0.239 54.255 54.000 0.026 0.000 0.854 207 D CB 0.409 41.230 40.800 0.036 0.000 0.936 207 D HN 0.252 nan 8.370 nan 0.000 0.514 208 E N 0.279 120.390 120.200 -0.147 0.000 2.280 208 E HA 0.203 4.553 4.350 0.000 0.000 0.261 208 E C -0.228 176.112 176.600 -0.434 0.000 1.088 208 E CA -0.882 55.290 56.400 -0.379 0.000 0.915 208 E CB 1.614 30.810 29.700 -0.839 0.000 1.141 208 E HN -0.036 nan 8.360 nan 0.000 0.433 209 L N 2.067 123.061 121.223 -0.381 0.000 2.268 209 L HA 0.263 4.603 4.340 0.000 0.000 0.289 209 L C -1.354 175.309 176.870 -0.345 0.000 1.064 209 L CA -0.186 54.494 54.840 -0.267 0.000 0.824 209 L CB 0.017 41.969 42.059 -0.179 0.000 1.202 209 L HN 0.329 nan 8.230 nan 0.000 0.433 210 W N 4.612 125.924 121.300 0.021 0.000 2.365 210 W HA 0.670 5.330 4.660 -0.000 0.000 0.316 210 W C 0.680 177.190 176.519 -0.015 0.000 1.164 210 W CA -0.066 57.294 57.345 0.024 0.000 1.204 210 W CB 1.593 31.063 29.460 0.016 0.000 1.213 210 W HN 0.630 nan 8.180 nan 0.000 0.539 211 S N 1.562 117.401 115.700 0.231 0.000 2.873 211 S HA 0.780 5.250 4.470 0.000 0.000 0.303 211 S C -1.528 173.158 174.600 0.143 0.000 1.222 211 S CA -0.580 57.689 58.200 0.115 0.000 0.923 211 S CB 0.256 63.466 63.200 0.016 0.000 1.286 211 S HN 0.362 nan 8.310 nan 0.000 0.571 212 L N 0.533 121.804 121.223 0.079 0.000 2.403 212 L HA 0.692 5.032 4.340 0.000 0.000 0.253 212 L C 0.905 177.797 176.870 0.038 0.000 1.045 212 L CA -0.220 54.691 54.840 0.119 0.000 0.845 212 L CB 1.438 43.547 42.059 0.085 0.000 1.447 212 L HN 1.068 nan 8.230 nan 0.000 0.411 213 G N 1.063 109.947 108.800 0.140 0.000 2.578 213 G HA2 -0.216 3.744 3.960 0.000 0.000 0.284 213 G HA3 -0.216 3.744 3.960 0.000 0.000 0.284 213 G C -0.232 174.263 174.900 -0.676 0.000 1.283 213 G CA -0.265 44.847 45.100 0.019 0.000 0.944 213 G HN 0.543 nan 8.290 nan 0.000 0.558 214 K N 1.286 121.372 120.400 -0.523 0.000 2.187 214 K HA 0.515 4.835 4.320 0.000 0.000 0.247 214 K C 0.865 177.243 176.600 -0.370 0.000 1.019 214 K CA 0.796 56.743 56.287 -0.566 0.000 0.893 214 K CB 0.093 32.461 32.500 -0.220 0.000 1.025 214 K HN 2.381 nan 8.250 nan 0.000 0.500 392 G N -0.722 107.872 108.800 -0.344 0.000 2.662 392 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 392 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 392 G C -1.582 173.043 174.900 -0.459 0.000 1.271 392 G CA -0.698 44.167 45.100 -0.392 0.000 0.816 392 G HN 0.653 nan 8.290 nan 0.000 0.608 393 Y N 0.306 120.410 120.300 -0.328 0.000 2.323 393 Y HA 0.596 5.146 4.550 0.000 0.000 0.331 393 Y C 1.190 177.115 175.900 0.043 0.000 1.092 393 Y CA 0.124 57.993 58.100 -0.385 0.000 1.150 393 Y CB 1.998 39.952 38.460 -0.844 0.000 1.200 393 Y HN 0.782 nan 8.280 nan 0.000 0.472 394 S N 3.766 119.724 115.700 0.431 0.000 2.481 394 S HA -0.002 4.468 4.470 0.000 0.000 0.282 394 S C 1.042 175.954 174.600 0.520 0.000 1.243 394 S CA -0.699 57.797 58.200 0.494 0.000 1.078 394 S CB 0.064 63.640 63.200 0.626 0.000 0.916 394 S HN 0.731 nan 8.310 nan 0.000 0.495 395 L N 7.220 128.716 121.223 0.455 0.000 2.046 395 L HA 0.058 4.398 4.340 0.000 0.000 0.208 395 L C 1.720 178.660 176.870 0.117 0.000 1.077 395 L CA 2.009 56.970 54.840 0.202 0.000 0.747 395 L CB -1.304 40.715 42.059 -0.066 0.000 0.896 395 L HN 0.849 nan 8.230 nan 0.000 0.432 396 F N 0.138 120.115 119.950 0.046 0.000 2.025 396 F HA -0.282 4.245 4.527 0.000 0.000 0.297 396 F C 2.115 177.965 175.800 0.083 0.000 1.132 396 F CA 2.318 60.340 58.000 0.035 0.000 1.191 396 F CB -0.790 38.249 39.000 0.064 0.000 0.963 396 F HN 0.081 nan 8.300 nan 0.000 0.481 397 L N -0.432 120.723 121.223 -0.114 0.000 2.046 397 L HA -0.225 4.115 4.340 0.000 0.000 0.208 397 L C 2.385 179.261 176.870 0.009 0.000 1.077 397 L CA 1.170 55.897 54.840 -0.187 0.000 0.747 397 L CB -1.012 41.125 42.059 0.129 0.000 0.896 397 L HN 0.090 nan 8.230 nan 0.000 0.432 398 V N 0.112 120.148 119.914 0.204 0.000 2.343 398 V HA -0.277 3.843 4.120 0.000 0.000 0.247 398 V C 2.782 178.943 176.094 0.111 0.000 1.051 398 V CA 1.725 64.169 62.300 0.241 0.000 1.036 398 V CB -0.913 31.162 31.823 0.420 0.000 0.654 398 V HN 0.472 nan 8.190 nan 0.000 0.451 399 A N 0.275 123.093 122.820 -0.002 0.000 1.851 399 A HA -0.176 4.144 4.320 0.000 0.000 0.216 399 A C 2.491 179.623 177.584 -0.754 0.000 1.195 399 A CA 2.383 54.198 52.037 -0.371 0.000 0.622 399 A CB -1.069 17.697 19.000 -0.391 0.000 0.831 399 A HN 0.577 nan 8.150 nan 0.000 0.444 400 A N -0.730 121.834 122.820 -0.427 0.000 1.869 400 A HA -0.314 4.006 4.320 0.000 0.000 0.218 400 A C 2.021 179.689 177.584 0.139 0.000 1.203 400 A CA 2.567 54.532 52.037 -0.121 0.000 0.638 400 A CB -1.288 17.530 19.000 -0.304 0.000 0.831 400 A HN 0.841 nan 8.150 nan 0.000 0.450 401 H N -1.119 117.950 119.070 -0.002 0.000 2.265 401 H HA -0.236 4.320 4.556 0.000 0.000 0.293 401 H C 2.261 177.575 175.328 -0.022 0.000 1.089 401 H CA 2.559 58.639 56.048 0.053 0.000 1.244 401 H CB -0.148 29.660 29.762 0.078 0.000 1.355 401 H HN 0.457 nan 8.280 nan 0.000 0.485 402 Q N -0.671 119.176 119.800 0.079 0.000 2.124 402 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 402 Q C 1.976 177.980 176.000 0.007 0.000 0.977 402 Q CA 1.443 57.250 55.803 0.008 0.000 0.850 402 Q CB -0.301 28.280 28.738 -0.263 0.000 0.901 402 Q HN 0.472 nan 8.270 nan 0.000 0.429 403 F N -0.857 119.045 119.950 -0.081 0.000 2.216 403 F HA -0.002 4.524 4.527 -0.000 0.000 0.300 403 F C 2.160 177.799 175.800 -0.267 0.000 1.085 403 F CA 1.084 58.978 58.000 -0.177 0.000 1.326 403 F CB -1.220 37.578 39.000 -0.338 0.000 1.027 403 F HN 0.165 nan 8.300 nan 0.000 0.497 404 G N -0.745 107.951 108.800 -0.174 0.000 2.421 404 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 404 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 404 G C 1.635 176.309 174.900 -0.376 0.000 1.171 404 G CA 0.844 45.580 45.100 -0.607 0.000 0.775 404 G HN 0.326 nan 8.290 nan 0.000 0.543 405 H N 0.900 119.828 119.070 -0.236 0.000 2.352 405 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 405 H C 2.875 178.140 175.328 -0.105 0.000 1.097 405 H CA 1.268 57.189 56.048 -0.212 0.000 1.311 405 H CB -0.511 29.112 29.762 -0.231 0.000 1.377 405 H HN 0.385 nan 8.280 nan 0.000 0.504 406 A N 0.431 123.326 122.820 0.125 0.000 2.209 406 A HA 0.006 4.326 4.320 0.000 0.000 0.212 406 A C 2.383 180.154 177.584 0.312 0.000 1.158 406 A CA 0.556 52.727 52.037 0.223 0.000 0.742 406 A CB -0.436 18.752 19.000 0.313 0.000 0.790 406 A HN 0.297 nan 8.150 nan 0.000 0.472 407 L N -2.515 118.806 121.223 0.163 0.000 2.590 407 L HA 0.283 4.623 4.340 0.000 0.000 0.227 407 L C 1.701 178.627 176.870 0.092 0.000 1.099 407 L CA 0.688 55.673 54.840 0.242 0.000 0.872 407 L CB 0.361 42.444 42.059 0.040 0.000 1.088 407 L HN 0.527 nan 8.230 nan 0.000 0.479 408 G N -0.279 108.500 108.800 -0.036 0.000 2.284 408 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 408 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 408 G C 0.272 175.116 174.900 -0.092 0.000 0.998 408 G CA -0.594 44.454 45.100 -0.087 0.000 0.651 408 G HN 0.048 nan 8.290 nan 0.000 0.489 409 L N 1.656 122.796 121.223 -0.139 0.000 2.485 409 L HA 0.319 4.659 4.340 0.000 0.000 0.275 409 L C 0.067 176.859 176.870 -0.131 0.000 1.207 409 L CA 0.219 54.958 54.840 -0.169 0.000 0.855 409 L CB 0.317 42.192 42.059 -0.307 0.000 1.114 409 L HN 0.142 nan 8.230 nan 0.000 0.485 410 D N -0.208 120.142 120.400 -0.083 0.000 2.384 410 D HA 0.280 4.920 4.640 0.000 0.000 0.250 410 D C -0.290 176.005 176.300 -0.007 0.000 1.029 410 D CA -0.503 53.472 54.000 -0.043 0.000 0.990 410 D CB 0.680 41.468 40.800 -0.021 0.000 1.175 410 D HN 0.386 nan 8.370 nan 0.000 0.532 411 H N -0.244 118.892 119.070 0.110 0.000 3.034 411 H HA 0.120 4.676 4.556 -0.000 0.000 0.324 411 H C 0.526 175.896 175.328 0.071 0.000 1.015 411 H CA 0.279 56.388 56.048 0.100 0.000 1.429 411 H CB 0.663 30.492 29.762 0.110 0.000 1.429 411 H HN 0.015 nan 8.280 nan 0.000 0.585 412 S N 1.108 116.964 115.700 0.260 0.000 2.617 412 S HA 0.055 4.525 4.470 0.000 0.000 0.269 412 S C 1.199 175.941 174.600 0.237 0.000 1.292 412 S CA -0.288 58.042 58.200 0.216 0.000 1.010 412 S CB 0.711 64.051 63.200 0.233 0.000 0.944 412 S HN 0.756 nan 8.310 nan 0.000 0.536 413 S N 1.770 117.594 115.700 0.206 0.000 2.556 413 S HA 0.206 4.676 4.470 0.000 0.000 0.216 413 S C 0.092 174.845 174.600 0.256 0.000 0.970 413 S CA -0.388 57.942 58.200 0.217 0.000 0.912 413 S CB -0.153 63.123 63.200 0.127 0.000 0.790 413 S HN 0.443 nan 8.310 nan 0.000 0.504 414 V N 3.635 123.663 119.914 0.190 0.000 2.432 414 V HA 0.293 4.413 4.120 0.000 0.000 0.271 414 V C -1.652 174.263 176.094 -0.299 0.000 1.046 414 V CA -1.629 60.657 62.300 -0.024 0.000 0.945 414 V CB 1.049 32.836 31.823 -0.059 0.000 0.992 414 V HN 0.126 nan 8.190 nan 0.000 0.471 415 P HA -0.067 nan 4.420 nan 0.000 0.222 415 P C 0.901 177.762 177.300 -0.731 0.000 1.147 415 P CA 0.879 63.203 63.100 -1.293 0.000 0.790 415 P CB 0.362 31.598 31.700 -0.774 0.000 0.780 416 E N -1.098 118.797 120.200 -0.508 0.000 2.452 416 E HA 0.195 4.545 4.350 0.000 0.000 0.197 416 E C 0.792 177.193 176.600 -0.332 0.000 1.022 416 E CA -0.146 56.009 56.400 -0.408 0.000 0.890 416 E CB -0.249 29.186 29.700 -0.440 0.000 0.918 416 E HN 0.122 nan 8.360 nan 0.000 0.496 417 A N 0.679 123.336 122.820 -0.271 0.000 2.351 417 A HA 0.180 4.500 4.320 0.000 0.000 0.257 417 A C 0.927 178.568 177.584 0.095 0.000 1.087 417 A CA -0.365 51.672 52.037 0.000 0.000 0.798 417 A CB 0.338 19.422 19.000 0.140 0.000 1.033 417 A HN 0.271 nan 8.150 nan 0.000 0.488 418 L N 1.310 122.613 121.223 0.134 0.000 2.275 418 L HA 0.012 4.352 4.340 0.000 0.000 0.215 418 L C 1.466 178.538 176.870 0.336 0.000 1.119 418 L CA 1.632 56.570 54.840 0.165 0.000 0.790 418 L CB -0.319 41.787 42.059 0.079 0.000 0.919 418 L HN 0.628 nan 8.230 nan 0.000 0.443 419 M N -0.961 118.813 119.600 0.290 0.000 2.530 419 M HA 0.096 4.576 4.480 0.000 0.000 0.231 419 M C -0.395 176.179 176.300 0.456 0.000 1.180 419 M CA -0.342 55.121 55.300 0.272 0.000 0.985 419 M CB -1.344 31.316 32.600 0.100 0.000 1.623 419 M HN 0.107 nan 8.290 nan 0.000 0.475 420 Y N 3.755 124.193 120.300 0.230 0.000 2.465 420 Y HA 0.169 4.719 4.550 -0.000 0.000 0.331 420 Y C -1.217 174.682 175.900 -0.003 0.000 1.102 420 Y CA -1.800 56.349 58.100 0.080 0.000 1.358 420 Y CB 0.725 39.188 38.460 0.006 0.000 1.213 420 Y HN 0.130 nan 8.280 nan 0.000 0.525 421 P HA -0.154 nan 4.420 nan 0.000 0.236 421 P C 0.003 177.061 177.300 -0.404 0.000 1.172 421 P CA 1.102 63.724 63.100 -0.798 0.000 0.759 421 P CB 0.256 31.346 31.700 -1.017 0.000 0.843 422 M N 0.270 119.713 119.600 -0.261 0.000 2.167 422 M HA 0.209 4.689 4.480 0.000 0.000 0.333 422 M C -0.774 175.604 176.300 0.131 0.000 1.030 422 M CA -1.258 54.042 55.300 -0.001 0.000 0.963 422 M CB 1.250 33.922 32.600 0.120 0.000 1.589 422 M HN -0.156 nan 8.290 nan 0.000 0.431 423 Y N 4.857 125.172 120.300 0.026 0.000 2.511 423 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 423 Y C -0.490 175.486 175.900 0.127 0.000 1.177 423 Y CA 0.658 58.805 58.100 0.079 0.000 1.422 423 Y CB 0.496 39.033 38.460 0.129 0.000 1.271 423 Y HN 0.692 nan 8.280 nan 0.000 0.550 424 R N 6.903 126.946 120.500 -0.761 0.000 2.792 424 R HA 0.151 4.491 4.340 0.000 0.000 0.285 424 R C -1.790 174.171 176.300 -0.565 0.000 1.207 424 R CA -0.705 55.090 56.100 -0.507 0.000 1.091 424 R CB 0.499 30.685 30.300 -0.189 0.000 1.263 424 R HN 0.740 nan 8.270 nan 0.000 0.403 425 F N 3.513 123.093 119.950 -0.616 0.000 2.563 425 F HA 0.254 4.781 4.527 0.000 0.000 0.363 425 F C 0.186 175.896 175.800 -0.150 0.000 1.123 425 F CA 1.218 59.045 58.000 -0.288 0.000 1.307 425 F CB 0.858 39.816 39.000 -0.070 0.000 1.115 425 F HN 0.523 nan 8.300 nan 0.000 0.592 426 T N 2.177 116.065 114.554 -1.110 0.000 2.868 426 T HA 0.474 4.824 4.350 0.000 0.000 0.306 426 T C -1.105 173.050 174.700 -0.910 0.000 1.224 426 T CA -1.100 60.555 62.100 -0.741 0.000 1.012 426 T CB 1.622 70.262 68.868 -0.380 0.000 1.221 426 T HN 0.695 nan 8.240 nan 0.000 0.499 427 E N -0.066 119.869 120.200 -0.442 0.000 2.232 427 E HA 0.671 5.021 4.350 0.000 0.000 0.264 427 E C 0.542 177.060 176.600 -0.137 0.000 0.973 427 E CA -0.426 55.830 56.400 -0.241 0.000 0.849 427 E CB 1.461 31.122 29.700 -0.066 0.000 1.198 427 E HN 1.280 nan 8.360 nan 0.000 0.407 428 G N 1.266 110.026 108.800 -0.066 0.000 2.760 428 G HA2 -0.182 3.778 3.960 0.000 0.000 0.246 428 G HA3 -0.182 3.778 3.960 0.000 0.000 0.246 428 G C -2.496 172.387 174.900 -0.028 0.000 1.359 428 G CA -1.270 43.808 45.100 -0.037 0.000 0.861 428 G HN 0.445 nan 8.290 nan 0.000 0.541 429 P HA 0.194 nan 4.420 nan 0.000 0.256 429 P C -1.621 175.656 177.300 -0.038 0.000 1.173 429 P CA -0.304 62.786 63.100 -0.017 0.000 0.768 429 P CB 0.364 32.054 31.700 -0.016 0.000 0.758 430 P HA -0.070 nan 4.420 nan 0.000 0.216 430 P C 0.149 177.387 177.300 -0.103 0.000 1.153 430 P CA 0.948 63.988 63.100 -0.099 0.000 0.844 430 P CB 0.124 31.731 31.700 -0.155 0.000 0.787 431 L N -0.114 121.026 121.223 -0.139 0.000 2.416 431 L HA 0.120 4.460 4.340 0.000 0.000 0.272 431 L C 0.933 177.806 176.870 0.006 0.000 1.161 431 L CA -0.110 54.657 54.840 -0.122 0.000 0.845 431 L CB -0.037 41.883 42.059 -0.231 0.000 1.119 431 L HN 0.225 nan 8.230 nan 0.000 0.464 432 H N 3.370 122.415 119.070 -0.041 0.000 2.533 432 H HA 0.202 4.758 4.556 -0.000 0.000 0.343 432 H C 0.384 175.721 175.328 0.014 0.000 1.160 432 H CA -0.746 55.292 56.048 -0.016 0.000 1.218 432 H CB 1.672 31.427 29.762 -0.011 0.000 1.566 432 H HN 0.596 nan 8.280 nan 0.000 0.522 433 K N 1.889 121.867 120.400 -0.704 0.000 2.127 433 K HA -0.299 4.021 4.320 0.000 0.000 0.212 433 K C 1.259 177.714 176.600 -0.242 0.000 1.050 433 K CA 2.488 58.510 56.287 -0.441 0.000 0.929 433 K CB -0.099 32.112 32.500 -0.481 0.000 0.715 433 K HN 0.610 nan 8.250 nan 0.000 0.457 434 D N 0.641 120.903 120.400 -0.230 0.000 2.117 434 D HA -0.149 4.491 4.640 0.000 0.000 0.197 434 D C 1.543 177.920 176.300 0.128 0.000 0.987 434 D CA 1.304 55.347 54.000 0.071 0.000 0.829 434 D CB 0.118 41.081 40.800 0.273 0.000 0.961 434 D HN 0.141 nan 8.370 nan 0.000 0.460 435 D N -0.298 120.207 120.400 0.177 0.000 2.117 435 D HA -0.118 4.522 4.640 0.000 0.000 0.197 435 D C 2.284 178.766 176.300 0.303 0.000 0.987 435 D CA 0.693 54.853 54.000 0.268 0.000 0.829 435 D CB -0.059 40.900 40.800 0.265 0.000 0.961 435 D HN 0.197 nan 8.370 nan 0.000 0.460 436 V N 2.095 122.114 119.914 0.176 0.000 2.307 436 V HA -0.199 3.921 4.120 0.000 0.000 0.245 436 V C 2.186 178.373 176.094 0.156 0.000 1.045 436 V CA 1.318 63.722 62.300 0.173 0.000 1.024 436 V CB -0.492 31.374 31.823 0.072 0.000 0.651 436 V HN 0.147 nan 8.190 nan 0.000 0.449 437 N N 0.892 119.650 118.700 0.097 0.000 2.104 437 N HA -0.144 4.596 4.740 0.000 0.000 0.190 437 N C 1.920 177.501 175.510 0.118 0.000 1.024 437 N CA 1.780 54.881 53.050 0.085 0.000 0.853 437 N CB -0.664 37.845 38.487 0.037 0.000 1.008 437 N HN 0.538 nan 8.380 nan 0.000 0.424 438 G N 1.745 110.617 108.800 0.120 0.000 2.545 438 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 438 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 438 G C 1.573 176.550 174.900 0.130 0.000 1.218 438 G CA 0.630 45.796 45.100 0.109 0.000 0.787 438 G HN 0.258 nan 8.290 nan 0.000 0.571 439 I N 0.646 121.317 120.570 0.169 0.000 2.361 439 I HA -0.055 4.115 4.170 0.000 0.000 0.251 439 I C 2.762 179.010 176.117 0.219 0.000 1.133 439 I CA 1.040 62.452 61.300 0.188 0.000 1.413 439 I CB -0.163 38.010 38.000 0.289 0.000 1.073 439 I HN 0.070 nan 8.210 nan 0.000 0.424 440 R N -1.407 119.209 120.500 0.192 0.000 2.153 440 R HA -0.152 4.188 4.340 0.000 0.000 0.218 440 R C 2.117 178.481 176.300 0.108 0.000 1.072 440 R CA 0.979 57.170 56.100 0.153 0.000 0.990 440 R CB -0.402 29.979 30.300 0.134 0.000 0.889 440 R HN 0.432 nan 8.270 nan 0.000 0.452 441 H N 0.235 119.315 119.070 0.018 0.000 2.521 441 H HA 0.024 4.580 4.556 -0.000 0.000 0.286 441 H C 1.582 176.857 175.328 -0.087 0.000 1.034 441 H CA 1.122 57.157 56.048 -0.022 0.000 1.278 441 H CB 0.199 29.950 29.762 -0.020 0.000 1.386 441 H HN 0.083 nan 8.280 nan 0.000 0.567 442 L N -1.439 119.702 121.223 -0.137 0.000 2.200 442 L HA 0.104 4.444 4.340 0.000 0.000 0.200 442 L C 0.124 176.614 176.870 -0.634 0.000 1.072 442 L CA 0.232 54.798 54.840 -0.457 0.000 0.787 442 L CB 0.091 41.806 42.059 -0.574 0.000 0.957 442 L HN 0.157 nan 8.230 nan 0.000 0.459 443 Y N 0.000 120.306 120.300 0.010 0.000 2.660 443 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 443 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 443 Y CB 0.000 38.369 38.460 -0.152 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758