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 1gkc_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 AHEFGHALGL 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 0.000 175.561 175.800 -0.398 0.000 0.967 110 F CA 0.000 57.712 58.000 -0.479 0.000 1.383 110 F CB 0.000 38.576 39.000 -0.706 0.000 1.145 111 E N 0.835 120.947 120.200 -0.146 0.000 2.234 111 E HA 0.790 5.140 4.350 -0.000 0.000 0.266 111 E C 0.080 176.606 176.600 -0.123 0.000 0.877 111 E CA -0.401 55.912 56.400 -0.146 0.000 0.758 111 E CB 2.454 32.087 29.700 -0.112 0.000 1.170 111 E HN 0.270 nan 8.360 nan 0.000 0.415 112 G N 0.812 109.538 108.800 -0.123 0.000 2.725 112 G HA2 0.448 4.407 3.960 -0.000 0.000 0.288 112 G HA3 0.448 4.407 3.960 -0.000 0.000 0.288 112 G C -0.835 174.002 174.900 -0.106 0.000 1.399 112 G CA -0.567 44.463 45.100 -0.117 0.000 0.859 112 G HN 0.310 nan 8.290 nan 0.000 0.479 113 D N 0.629 120.967 120.400 -0.103 0.000 2.891 113 D HA 0.252 4.892 4.640 -0.000 0.000 0.312 113 D C -0.075 176.158 176.300 -0.111 0.000 1.354 113 D CA 0.218 54.163 54.000 -0.091 0.000 0.838 113 D CB 0.915 41.677 40.800 -0.063 0.000 1.117 113 D HN 0.076 nan 8.370 nan 0.000 0.473 114 L N 0.706 121.834 121.223 -0.159 0.000 2.341 114 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 114 L C 0.201 176.912 176.870 -0.264 0.000 1.009 114 L CA -0.895 53.821 54.840 -0.206 0.000 0.819 114 L CB 2.279 44.185 42.059 -0.256 0.000 1.323 114 L HN -0.128 nan 8.230 nan 0.000 0.425 115 K N 0.060 120.308 120.400 -0.255 0.000 2.378 115 K HA 0.533 4.853 4.320 -0.000 0.000 0.244 115 K C -1.601 174.876 176.600 -0.206 0.000 1.039 115 K CA -0.951 55.200 56.287 -0.226 0.000 0.863 115 K CB 1.268 33.636 32.500 -0.220 0.000 1.326 115 K HN 0.304 nan 8.250 nan 0.000 0.460 116 W N 0.814 122.223 121.300 0.182 0.000 2.261 116 W HA 0.266 4.926 4.660 -0.000 0.000 0.323 116 W C 1.004 177.665 176.519 0.237 0.000 1.243 116 W CA -0.217 57.172 57.345 0.073 0.000 1.210 116 W CB 0.630 30.016 29.460 -0.124 0.000 1.149 116 W HN 0.691 nan 8.180 nan 0.000 0.562 117 H N 0.289 119.584 119.070 0.375 0.000 2.553 117 H HA -0.011 4.545 4.556 -0.000 0.000 0.265 117 H C 0.359 175.843 175.328 0.260 0.000 0.964 117 H CA -0.040 56.169 56.048 0.269 0.000 1.156 117 H CB 0.305 30.189 29.762 0.203 0.000 1.411 117 H HN 0.310 nan 8.280 nan 0.000 0.558 118 H N -2.085 117.177 119.070 0.320 0.000 2.710 118 H HA 0.219 4.775 4.556 -0.000 0.000 0.361 118 H C -0.141 175.317 175.328 0.216 0.000 1.175 118 H CA -0.664 55.460 56.048 0.128 0.000 1.206 118 H CB 0.958 30.749 29.762 0.048 0.000 1.750 118 H HN 0.257 nan 8.280 nan 0.000 0.553 119 H N -0.169 118.897 119.070 -0.007 0.000 2.750 119 H HA 0.015 4.571 4.556 -0.000 0.000 0.263 119 H C 0.013 175.174 175.328 -0.278 0.000 0.964 119 H CA -0.198 55.747 56.048 -0.172 0.000 1.205 119 H CB 0.699 30.405 29.762 -0.092 0.000 1.454 119 H HN 0.548 nan 8.280 nan 0.000 0.503 120 N N 2.328 121.013 118.700 -0.026 0.000 2.719 120 N HA 0.095 4.835 4.740 -0.000 0.000 0.243 120 N C -0.533 174.895 175.510 -0.137 0.000 1.104 120 N CA 0.046 53.023 53.050 -0.123 0.000 0.981 120 N CB 0.342 38.795 38.487 -0.056 0.000 1.290 120 N HN 0.245 nan 8.380 nan 0.000 0.513 121 I N 1.177 121.510 120.570 -0.394 0.000 2.519 121 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 121 I C 0.902 176.863 176.117 -0.259 0.000 1.047 121 I CA -0.445 60.604 61.300 -0.419 0.000 1.381 121 I CB 1.206 38.809 38.000 -0.662 0.000 1.417 121 I HN 0.430 nan 8.210 nan 0.000 0.540 122 T N 2.669 117.103 114.554 -0.200 0.000 2.912 122 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 122 T C -0.851 173.815 174.700 -0.058 0.000 1.030 122 T CA -0.663 61.351 62.100 -0.145 0.000 1.020 122 T CB 1.744 70.521 68.868 -0.152 0.000 1.056 122 T HN 0.529 nan 8.240 nan 0.000 0.480 123 Y N -0.729 119.469 120.300 -0.171 0.000 2.534 123 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 123 Y C -1.912 174.010 175.900 0.038 0.000 1.031 123 Y CA -2.057 55.986 58.100 -0.094 0.000 1.022 123 Y CB 1.356 39.688 38.460 -0.213 0.000 1.292 123 Y HN 0.941 nan 8.280 nan 0.000 0.459 124 W N 6.080 127.378 121.300 -0.003 0.000 2.619 124 W HA 0.697 5.357 4.660 -0.000 0.000 0.327 124 W C -2.000 174.543 176.519 0.039 0.000 1.027 124 W CA -2.506 54.786 57.345 -0.088 0.000 1.233 124 W CB 1.364 30.785 29.460 -0.066 0.000 1.370 124 W HN 0.638 nan 8.180 nan 0.000 0.453 125 I N 6.884 127.416 120.570 -0.064 0.000 2.294 125 I HA 0.010 4.180 4.170 -0.000 0.000 0.295 125 I C 1.543 177.286 176.117 -0.624 0.000 1.098 125 I CA 0.126 61.295 61.300 -0.218 0.000 1.277 125 I CB 1.180 39.179 38.000 -0.003 0.000 1.434 125 I HN 0.649 nan 8.210 nan 0.000 0.498 126 Q N 5.755 125.004 119.800 -0.919 0.000 2.046 126 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 126 Q C 0.152 175.911 176.000 -0.402 0.000 0.975 126 Q CA 1.371 56.510 55.803 -1.108 0.000 0.836 126 Q CB 0.367 28.445 28.738 -1.100 0.000 0.896 126 Q HN 0.854 nan 8.270 nan 0.000 0.428 127 N N -2.485 116.067 118.700 -0.246 0.000 2.853 127 N HA 0.244 4.984 4.740 -0.000 0.000 0.258 127 N C -1.772 173.667 175.510 -0.119 0.000 1.444 127 N CA -0.677 52.344 53.050 -0.049 0.000 0.837 127 N CB 0.365 38.891 38.487 0.065 0.000 1.489 127 N HN 0.002 nan 8.380 nan 0.000 0.529 128 Y N -1.254 119.057 120.300 0.019 0.000 2.630 128 Y HA 0.648 5.198 4.550 -0.000 0.000 0.337 128 Y C 0.808 176.292 175.900 -0.694 0.000 1.051 128 Y CA -0.932 56.985 58.100 -0.304 0.000 1.121 128 Y CB 1.914 40.262 38.460 -0.187 0.000 1.299 128 Y HN 0.646 nan 8.280 nan 0.000 0.498 129 S N -0.174 114.871 115.700 -1.092 0.000 2.632 129 S HA 0.196 4.666 4.470 -0.000 0.000 0.271 129 S C 0.530 174.971 174.600 -0.265 0.000 1.260 129 S CA -0.445 57.293 58.200 -0.771 0.000 1.010 129 S CB 0.750 63.453 63.200 -0.828 0.000 0.965 129 S HN 0.770 nan 8.310 nan 0.000 0.534 130 E N 0.854 120.988 120.200 -0.111 0.000 2.385 130 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 130 E C 0.513 177.092 176.600 -0.035 0.000 1.013 130 E CA 0.359 56.727 56.400 -0.053 0.000 0.866 130 E CB 0.065 29.756 29.700 -0.015 0.000 0.832 130 E HN 0.623 nan 8.360 nan 0.000 0.500 131 D N 0.466 120.860 120.400 -0.010 0.000 2.269 131 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 131 D C 0.567 176.867 176.300 0.000 0.000 0.963 131 D CA 0.890 54.901 54.000 0.018 0.000 0.864 131 D CB 0.394 41.248 40.800 0.091 0.000 0.936 131 D HN 0.132 nan 8.370 nan 0.000 0.505 132 L N -0.039 121.164 121.223 -0.032 0.000 2.371 132 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 132 L C -2.487 174.341 176.870 -0.071 0.000 1.006 132 L CA -2.208 52.608 54.840 -0.041 0.000 0.818 132 L CB 2.399 44.437 42.059 -0.036 0.000 1.354 132 L HN -0.369 nan 8.230 nan 0.000 0.415 133 P HA 0.215 nan 4.420 nan 0.000 0.271 133 P C 0.052 177.280 177.300 -0.119 0.000 1.218 133 P CA -0.350 62.695 63.100 -0.091 0.000 0.780 133 P CB 0.646 32.308 31.700 -0.064 0.000 0.901 134 R N 1.990 122.359 120.500 -0.218 0.000 2.120 134 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 134 R C 1.938 178.187 176.300 -0.084 0.000 1.123 134 R CA 1.694 57.592 56.100 -0.336 0.000 0.975 134 R CB -0.856 29.008 30.300 -0.727 0.000 0.866 134 R HN 0.517 nan 8.270 nan 0.000 0.446 135 A N 0.706 123.491 122.820 -0.058 0.000 1.969 135 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 135 A C 2.318 179.912 177.584 0.016 0.000 1.169 135 A CA 1.156 53.197 52.037 0.007 0.000 0.635 135 A CB -0.289 18.709 19.000 -0.002 0.000 0.810 135 A HN 0.110 nan 8.150 nan 0.000 0.445 136 V N 0.124 120.028 119.914 -0.017 0.000 2.379 136 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 136 V C 2.381 178.441 176.094 -0.057 0.000 1.044 136 V CA 1.791 64.073 62.300 -0.030 0.000 1.036 136 V CB -0.581 31.218 31.823 -0.039 0.000 0.664 136 V HN 0.565 nan 8.190 nan 0.000 0.453 137 I N 0.039 120.574 120.570 -0.059 0.000 2.202 137 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 137 I C 2.332 178.365 176.117 -0.139 0.000 1.091 137 I CA 1.516 62.707 61.300 -0.181 0.000 1.368 137 I CB -0.549 37.446 38.000 -0.008 0.000 1.058 137 I HN 0.298 nan 8.210 nan 0.000 0.410 138 D N 0.847 121.340 120.400 0.156 0.000 2.106 138 D HA -0.265 4.375 4.640 -0.000 0.000 0.191 138 D C 1.736 178.171 176.300 0.225 0.000 0.997 138 D CA 1.802 55.977 54.000 0.291 0.000 0.834 138 D CB -0.522 40.460 40.800 0.303 0.000 0.956 138 D HN 0.356 nan 8.370 nan 0.000 0.448 139 D N -0.046 120.429 120.400 0.125 0.000 2.144 139 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 139 D C 1.906 178.259 176.300 0.089 0.000 0.984 139 D CA 1.617 55.680 54.000 0.105 0.000 0.834 139 D CB -0.044 40.784 40.800 0.047 0.000 0.955 139 D HN 0.126 nan 8.370 nan 0.000 0.465 140 A N -0.461 122.361 122.820 0.003 0.000 1.902 140 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 140 A C 1.969 179.666 177.584 0.188 0.000 1.181 140 A CA 1.039 53.092 52.037 0.027 0.000 0.623 140 A CB -1.005 17.911 19.000 -0.139 0.000 0.818 140 A HN 0.291 nan 8.150 nan 0.000 0.443 141 F N 0.220 120.253 119.950 0.138 0.000 2.134 141 F HA -0.053 4.473 4.527 -0.000 0.000 0.299 141 F C 2.837 178.732 175.800 0.159 0.000 1.097 141 F CA 0.358 58.433 58.000 0.127 0.000 1.264 141 F CB -1.137 37.951 39.000 0.146 0.000 1.001 141 F HN 0.269 nan 8.300 nan 0.000 0.479 142 A N 0.119 123.195 122.820 0.427 0.000 1.902 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 142 A C 2.371 180.149 177.584 0.323 0.000 1.181 142 A CA 1.553 53.827 52.037 0.395 0.000 0.623 142 A CB -0.638 18.565 19.000 0.340 0.000 0.818 142 A HN 0.316 nan 8.150 nan 0.000 0.443 143 R N -0.723 119.945 120.500 0.280 0.000 2.148 143 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 143 R C 2.394 178.940 176.300 0.409 0.000 1.088 143 R CA 0.920 57.185 56.100 0.275 0.000 0.985 143 R CB -0.345 30.025 30.300 0.117 0.000 0.880 143 R HN 0.514 nan 8.270 nan 0.000 0.451 144 A N 0.563 123.617 122.820 0.389 0.000 1.930 144 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 144 A C 1.709 179.370 177.584 0.128 0.000 1.175 144 A CA 1.062 53.194 52.037 0.158 0.000 0.627 144 A CB -0.408 18.604 19.000 0.019 0.000 0.815 144 A HN 0.155 nan 8.150 nan 0.000 0.443 145 F N 0.157 120.197 119.950 0.151 0.000 2.206 145 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 145 F C 2.743 178.546 175.800 0.005 0.000 1.090 145 F CA 0.500 58.382 58.000 -0.198 0.000 1.323 145 F CB -0.672 37.967 39.000 -0.601 0.000 1.028 145 F HN 0.249 nan 8.300 nan 0.000 0.492 146 A N 0.082 123.078 122.820 0.293 0.000 1.978 146 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 146 A C 2.288 179.976 177.584 0.174 0.000 1.170 146 A CA 1.257 53.445 52.037 0.252 0.000 0.636 146 A CB -1.053 18.070 19.000 0.205 0.000 0.810 146 A HN 0.394 nan 8.150 nan 0.000 0.448 147 L N -2.521 118.745 121.223 0.071 0.000 2.042 147 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 147 L C 2.611 179.408 176.870 -0.122 0.000 1.076 147 L CA 1.643 56.407 54.840 -0.128 0.000 0.749 147 L CB -0.512 41.302 42.059 -0.408 0.000 0.893 147 L HN 0.664 nan 8.230 nan 0.000 0.432 148 W N -0.403 120.980 121.300 0.138 0.000 2.443 148 W HA -0.126 4.534 4.660 -0.000 0.000 0.296 148 W C 2.933 179.591 176.519 0.232 0.000 1.202 148 W CA 0.819 58.268 57.345 0.174 0.000 1.312 148 W CB -0.473 29.097 29.460 0.183 0.000 1.120 148 W HN 0.142 nan 8.180 nan 0.000 0.536 149 S N 0.342 116.379 115.700 0.562 0.000 2.507 149 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 149 S C 1.725 176.460 174.600 0.224 0.000 0.988 149 S CA 0.904 59.343 58.200 0.398 0.000 0.944 149 S CB -0.519 62.944 63.200 0.439 0.000 0.762 149 S HN 0.147 nan 8.310 nan 0.000 0.526 150 A N 1.367 124.306 122.820 0.198 0.000 2.067 150 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 150 A C 1.989 179.638 177.584 0.108 0.000 1.156 150 A CA 0.997 53.108 52.037 0.123 0.000 0.683 150 A CB -0.443 18.609 19.000 0.086 0.000 0.808 150 A HN 1.137 nan 8.150 nan 0.000 0.455 151 V N -2.541 117.458 119.914 0.141 0.000 3.319 151 V HA 0.350 4.470 4.120 -0.000 0.000 0.317 151 V C 0.306 176.489 176.094 0.148 0.000 1.411 151 V CA 0.588 62.968 62.300 0.133 0.000 1.112 151 V CB -1.121 30.786 31.823 0.140 0.000 1.031 151 V HN 0.556 nan 8.190 nan 0.000 0.448 152 T N -3.433 111.201 114.554 0.134 0.000 2.787 152 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 152 T C -2.632 172.074 174.700 0.011 0.000 1.221 152 T CA -0.672 61.478 62.100 0.083 0.000 1.006 152 T CB 1.683 70.598 68.868 0.078 0.000 1.328 152 T HN 0.004 nan 8.240 nan 0.000 0.509 153 P HA 0.291 nan 4.420 nan 0.000 0.255 153 P C 0.179 177.368 177.300 -0.185 0.000 1.248 153 P CA -0.209 62.844 63.100 -0.077 0.000 0.807 153 P CB 0.021 31.708 31.700 -0.021 0.000 1.150 154 L N 0.723 121.764 121.223 -0.303 0.000 2.452 154 L HA 0.264 4.604 4.340 -0.000 0.000 0.267 154 L C 1.040 177.647 176.870 -0.438 0.000 1.188 154 L CA 0.207 54.765 54.840 -0.470 0.000 0.821 154 L CB 0.362 42.056 42.059 -0.608 0.000 1.102 154 L HN 0.015 nan 8.230 nan 0.000 0.470 155 T N -1.622 112.545 114.554 -0.645 0.000 2.906 155 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 155 T C -0.828 173.330 174.700 -0.904 0.000 1.075 155 T CA -0.695 61.108 62.100 -0.495 0.000 1.005 155 T CB 1.621 70.359 68.868 -0.216 0.000 1.136 155 T HN 0.165 nan 8.240 nan 0.000 0.498 156 F N 0.386 120.270 119.950 -0.110 0.000 2.518 156 F HA 0.599 5.126 4.527 -0.000 0.000 0.323 156 F C 0.313 176.069 175.800 -0.074 0.000 1.129 156 F CA -0.639 57.242 58.000 -0.198 0.000 0.920 156 F CB 2.673 41.408 39.000 -0.441 0.000 1.160 156 F HN 0.618 nan 8.300 nan 0.000 0.440 157 T N 3.092 117.643 114.554 -0.004 0.000 2.807 157 T HA 0.392 4.741 4.350 -0.000 0.000 0.279 157 T C -0.465 173.992 174.700 -0.405 0.000 0.993 157 T CA -0.756 61.279 62.100 -0.110 0.000 0.970 157 T CB 1.534 70.333 68.868 -0.115 0.000 0.950 157 T HN 0.514 nan 8.240 nan 0.000 0.441 158 R N 2.776 122.954 120.500 -0.536 0.000 2.265 158 R HA 0.608 4.948 4.340 -0.000 0.000 0.314 158 R C -0.261 175.726 176.300 -0.521 0.000 1.053 158 R CA -0.409 55.136 56.100 -0.925 0.000 0.931 158 R CB 0.302 30.195 30.300 -0.678 0.000 1.024 158 R HN 0.558 nan 8.270 nan 0.000 0.457 159 V N 2.155 121.738 119.914 -0.551 0.000 3.155 159 V HA 0.508 4.628 4.120 -0.000 0.000 0.313 159 V C -0.986 174.774 176.094 -0.556 0.000 1.162 159 V CA -0.761 61.326 62.300 -0.355 0.000 1.048 159 V CB 1.733 33.423 31.823 -0.222 0.000 1.092 159 V HN 0.822 nan 8.190 nan 0.000 0.447 160 Y N 0.856 121.052 120.300 -0.173 0.000 2.716 160 Y HA 0.605 5.155 4.550 -0.000 0.000 0.260 160 Y C 0.955 176.424 175.900 -0.718 0.000 1.141 160 Y CA 0.166 58.124 58.100 -0.236 0.000 1.168 160 Y CB 0.390 38.839 38.460 -0.018 0.000 1.189 160 Y HN 0.885 nan 8.280 nan 0.000 0.549 161 S N -1.646 113.543 115.700 -0.852 0.000 2.671 161 S HA 0.553 5.023 4.470 -0.000 0.000 0.299 161 S C 0.445 174.328 174.600 -1.195 0.000 1.116 161 S CA -1.049 56.587 58.200 -0.939 0.000 0.912 161 S CB 1.780 64.727 63.200 -0.421 0.000 1.130 161 S HN 0.086 nan 8.310 nan 0.000 0.501 162 R N 0.798 120.770 120.500 -0.879 0.000 2.357 162 R HA 0.174 4.514 4.340 -0.000 0.000 0.202 162 R C 0.487 176.712 176.300 -0.125 0.000 1.047 162 R CA 0.703 56.579 56.100 -0.374 0.000 1.034 162 R CB -0.740 29.499 30.300 -0.102 0.000 0.875 162 R HN 0.612 nan 8.270 nan 0.000 0.473 163 D N 0.652 120.936 120.400 -0.193 0.000 2.347 163 D HA 0.046 4.686 4.640 -0.000 0.000 0.215 163 D C 0.512 176.770 176.300 -0.069 0.000 0.976 163 D CA 0.408 54.345 54.000 -0.105 0.000 0.884 163 D CB 0.030 40.756 40.800 -0.124 0.000 0.915 163 D HN 0.218 nan 8.370 nan 0.000 0.526 164 A N 1.137 123.924 122.820 -0.056 0.000 2.492 164 A HA -0.029 4.290 4.320 -0.000 0.000 0.236 164 A C 1.125 178.722 177.584 0.022 0.000 1.078 164 A CA 0.040 52.067 52.037 -0.017 0.000 0.773 164 A CB 0.537 19.575 19.000 0.062 0.000 1.023 164 A HN -0.074 nan 8.150 nan 0.000 0.504 165 D N 0.147 120.516 120.400 -0.050 0.000 2.120 165 D HA 0.014 4.653 4.640 -0.000 0.000 0.202 165 D C 0.306 176.636 176.300 0.049 0.000 0.972 165 D CA 1.406 55.343 54.000 -0.104 0.000 0.837 165 D CB -0.011 40.450 40.800 -0.566 0.000 0.989 165 D HN 0.520 nan 8.370 nan 0.000 0.469 166 I N 1.941 122.544 120.570 0.055 0.000 2.330 166 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 166 I C -0.518 175.733 176.117 0.223 0.000 1.025 166 I CA -0.519 60.883 61.300 0.169 0.000 1.197 166 I CB 2.101 40.176 38.000 0.125 0.000 1.358 166 I HN -0.358 nan 8.210 nan 0.000 0.467 167 V N 7.734 127.798 119.914 0.249 0.000 2.407 167 V HA 0.419 4.539 4.120 -0.000 0.000 0.278 167 V C 0.222 176.427 176.094 0.186 0.000 1.037 167 V CA -0.381 62.070 62.300 0.252 0.000 0.900 167 V CB 1.674 33.682 31.823 0.308 0.000 0.983 167 V HN 0.473 nan 8.190 nan 0.000 0.459 168 I N 5.735 126.340 120.570 0.057 0.000 2.412 168 I HA 0.620 4.790 4.170 -0.000 0.000 0.296 168 I C -0.147 175.934 176.117 -0.060 0.000 0.987 168 I CA -0.310 61.003 61.300 0.022 0.000 1.180 168 I CB 1.670 39.571 38.000 -0.164 0.000 1.340 168 I HN 0.814 nan 8.210 nan 0.000 0.455 169 Q N 4.798 124.611 119.800 0.022 0.000 2.435 169 Q HA 0.559 4.899 4.340 -0.000 0.000 0.282 169 Q C -1.987 173.984 176.000 -0.048 0.000 1.020 169 Q CA -0.837 54.953 55.803 -0.020 0.000 0.820 169 Q CB 1.995 30.689 28.738 -0.073 0.000 1.436 169 Q HN 0.365 nan 8.270 nan 0.000 0.395 170 F N 0.301 120.287 119.950 0.060 0.000 2.443 170 F HA 0.874 5.401 4.527 -0.000 0.000 0.335 170 F C 0.690 176.527 175.800 0.061 0.000 1.104 170 F CA 0.022 58.077 58.000 0.092 0.000 1.013 170 F CB 2.434 41.471 39.000 0.062 0.000 1.136 170 F HN 0.785 nan 8.300 nan 0.000 0.470 171 G N 0.631 109.562 108.800 0.219 0.000 2.690 171 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 171 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 171 G C -1.952 173.112 174.900 0.273 0.000 1.403 171 G CA -0.934 44.280 45.100 0.189 0.000 0.864 171 G HN 0.759 nan 8.290 nan 0.000 0.480 172 V N -1.963 118.127 119.914 0.295 0.000 2.588 172 V HA 0.869 4.989 4.120 -0.000 0.000 0.304 172 V C 0.886 177.184 176.094 0.339 0.000 1.042 172 V CA 0.565 63.044 62.300 0.298 0.000 0.877 172 V CB 0.450 32.387 31.823 0.190 0.000 0.996 172 V HN 2.898 nan 8.190 nan 0.000 0.425 173 A N 3.608 126.653 122.820 0.376 0.000 5.391 173 A HA -0.191 4.129 4.320 -0.000 0.000 0.315 173 A C 0.532 178.306 177.584 0.318 0.000 1.874 173 A CA 1.461 53.676 52.037 0.297 0.000 0.714 173 A CB -2.004 17.107 19.000 0.185 0.000 1.335 173 A HN 1.333 nan 8.150 nan 0.000 0.382 174 E N 2.726 123.033 120.200 0.179 0.000 2.415 174 E HA 0.294 4.644 4.350 -0.000 0.000 0.260 174 E C 0.478 177.162 176.600 0.140 0.000 1.016 174 E CA 0.749 57.198 56.400 0.080 0.000 0.924 174 E CB -0.080 29.646 29.700 0.043 0.000 0.961 174 E HN 0.964 nan 8.360 nan 0.000 0.459 175 H N 1.279 120.385 119.070 0.060 0.000 2.904 175 H HA 0.338 4.894 4.556 -0.000 0.000 0.242 175 H C 0.814 176.167 175.328 0.042 0.000 1.193 175 H CA 0.043 56.127 56.048 0.060 0.000 0.946 175 H CB 0.293 30.101 29.762 0.076 0.000 2.135 175 H HN 0.641 nan 8.280 nan 0.000 0.652 176 G N 1.856 110.594 108.800 -0.104 0.000 2.981 176 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.198 176 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.198 176 G C 0.071 174.936 174.900 -0.057 0.000 1.806 176 G CA 0.119 45.196 45.100 -0.039 0.000 1.374 176 G HN 0.601 nan 8.290 nan 0.000 0.555 177 D N 0.730 121.096 120.400 -0.056 0.000 2.289 177 D HA 0.488 5.128 4.640 -0.000 0.000 0.266 177 D C 1.471 177.746 176.300 -0.042 0.000 1.243 177 D CA 0.549 54.576 54.000 0.044 0.000 1.019 177 D CB -0.115 40.864 40.800 0.297 0.000 1.126 177 D HN 0.897 nan 8.370 nan 0.000 0.541 178 G N -2.124 106.666 108.800 -0.016 0.000 3.523 178 G HA2 0.148 4.108 3.960 -0.000 0.000 0.270 178 G HA3 0.148 4.108 3.960 -0.000 0.000 0.270 178 G C -0.783 173.811 174.900 -0.510 0.000 1.134 178 G CA -0.313 44.618 45.100 -0.281 0.000 0.825 178 G HN 0.333 nan 8.290 nan 0.000 0.534 179 Y N 1.522 121.821 120.300 -0.001 0.000 2.658 179 Y HA 0.307 4.857 4.550 -0.000 0.000 0.362 179 Y C -2.082 173.805 175.900 -0.022 0.000 1.017 179 Y CA -2.977 55.138 58.100 0.024 0.000 1.134 179 Y CB 1.203 39.703 38.460 0.067 0.000 1.144 179 Y HN 0.034 nan 8.280 nan 0.000 0.655 180 P HA -0.041 nan 4.420 nan 0.000 0.268 180 P C -0.276 177.081 177.300 0.095 0.000 1.208 180 P CA 0.234 63.352 63.100 0.030 0.000 0.777 180 P CB 1.046 32.772 31.700 0.044 0.000 0.875 181 F N 1.055 121.183 119.950 0.297 0.000 2.375 181 F HA 0.131 4.657 4.527 -0.000 0.000 0.313 181 F C 1.539 177.403 175.800 0.107 0.000 1.176 181 F CA 0.045 58.144 58.000 0.164 0.000 1.142 181 F CB 0.024 39.080 39.000 0.095 0.000 1.275 181 F HN 0.292 nan 8.300 nan 0.000 0.544 182 D N -0.851 119.728 120.400 0.298 0.000 2.615 182 D HA 0.382 5.022 4.640 -0.000 0.000 0.236 182 D C 0.764 177.125 176.300 0.103 0.000 1.233 182 D CA 0.093 54.187 54.000 0.157 0.000 0.829 182 D CB -0.153 40.713 40.800 0.111 0.000 1.024 182 D HN 0.759 nan 8.370 nan 0.000 0.490 183 G N 0.716 109.583 108.800 0.112 0.000 2.645 183 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 183 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 183 G C -0.176 174.727 174.900 0.005 0.000 1.322 183 G CA -0.428 44.706 45.100 0.056 0.000 0.898 183 G HN 0.528 nan 8.290 nan 0.000 0.573 184 K N 1.681 122.075 120.400 -0.009 0.000 2.550 184 K HA 0.305 4.624 4.320 -0.000 0.000 0.280 184 K C 1.065 177.646 176.600 -0.031 0.000 0.987 184 K CA 1.434 57.701 56.287 -0.033 0.000 1.048 184 K CB -0.249 32.236 32.500 -0.025 0.000 0.879 184 K HN 0.796 nan 8.250 nan 0.000 0.491 185 D N 1.246 121.618 120.400 -0.046 0.000 4.488 185 D HA -0.254 4.386 4.640 -0.000 0.000 0.303 185 D C 0.779 177.036 176.300 -0.072 0.000 2.374 185 D CA 1.751 55.726 54.000 -0.041 0.000 1.117 185 D CB -0.845 39.966 40.800 0.019 0.000 1.102 185 D HN 0.807 nan 8.370 nan 0.000 1.284 186 G N -0.686 108.076 108.800 -0.063 0.000 2.588 186 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 186 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 186 G C -0.173 174.673 174.900 -0.091 0.000 1.211 186 G CA 0.369 45.439 45.100 -0.049 0.000 0.958 186 G HN 1.010 nan 8.290 nan 0.000 0.543 187 L N 2.280 123.476 121.223 -0.046 0.000 2.360 187 L HA 0.609 4.948 4.340 -0.000 0.000 0.276 187 L C 1.513 178.306 176.870 -0.128 0.000 1.121 187 L CA 0.351 55.168 54.840 -0.037 0.000 0.845 187 L CB 0.816 42.927 42.059 0.088 0.000 1.143 187 L HN 0.514 nan 8.230 nan 0.000 0.452 188 L N 4.983 126.088 121.223 -0.197 0.000 2.298 188 L HA 0.470 4.810 4.340 -0.000 0.000 0.209 188 L C 0.791 177.556 176.870 -0.176 0.000 1.084 188 L CA 0.561 55.240 54.840 -0.269 0.000 0.816 188 L CB -0.401 41.444 42.059 -0.356 0.000 0.967 188 L HN 0.815 nan 8.230 nan 0.000 0.460 189 A N -0.978 121.763 122.820 -0.132 0.000 2.483 189 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 189 A C -1.588 175.962 177.584 -0.057 0.000 1.077 189 A CA -0.563 51.356 52.037 -0.197 0.000 0.633 189 A CB 0.910 19.665 19.000 -0.410 0.000 1.318 189 A HN 0.345 nan 8.150 nan 0.000 0.455 190 H N -1.693 117.327 119.070 -0.083 0.000 3.094 190 H HA 0.801 5.357 4.556 -0.000 0.000 0.346 190 H C -0.815 174.354 175.328 -0.265 0.000 1.238 190 H CA -0.486 55.426 56.048 -0.228 0.000 1.209 190 H CB 1.316 30.786 29.762 -0.487 0.000 1.911 190 H HN 1.721 nan 8.280 nan 0.000 0.540 191 A N 1.986 124.765 122.820 -0.068 0.000 2.479 191 A HA 0.698 5.017 4.320 -0.000 0.000 0.296 191 A C -1.815 175.581 177.584 -0.314 0.000 1.121 191 A CA -0.780 51.191 52.037 -0.111 0.000 0.743 191 A CB 1.595 20.624 19.000 0.048 0.000 1.323 191 A HN 0.411 nan 8.150 nan 0.000 0.415 192 F N 0.393 120.284 119.950 -0.098 0.000 2.492 192 F HA 0.568 5.095 4.527 -0.000 0.000 0.327 192 F C -2.165 173.541 175.800 -0.157 0.000 1.079 192 F CA -2.210 55.644 58.000 -0.244 0.000 0.967 192 F CB 1.583 40.383 39.000 -0.334 0.000 1.169 192 F HN 0.256 nan 8.300 nan 0.000 0.472 193 P HA 0.111 nan 4.420 nan 0.000 0.271 193 P C -2.583 174.568 177.300 -0.249 0.000 1.233 193 P CA -0.935 62.084 63.100 -0.135 0.000 0.789 193 P CB -0.043 31.555 31.700 -0.169 0.000 0.951 194 P HA 0.203 nan 4.420 nan 0.000 0.266 194 P C 0.280 177.096 177.300 -0.807 0.000 1.186 194 P CA 1.227 63.606 63.100 -1.200 0.000 0.767 194 P CB 0.102 30.902 31.700 -1.500 0.000 0.820 195 G N 1.948 110.256 108.800 -0.820 0.000 2.359 195 G HA2 0.246 4.206 3.960 -0.000 0.000 0.293 195 G HA3 0.246 4.206 3.960 -0.000 0.000 0.293 195 G C -3.335 171.561 174.900 -0.007 0.000 1.300 195 G CA -0.795 44.127 45.100 -0.297 0.000 0.888 195 G HN 0.384 nan 8.290 nan 0.000 0.541 196 P HA 0.569 nan 4.420 nan 0.000 0.280 196 P C 1.089 178.403 177.300 0.023 0.000 1.272 196 P CA 1.239 64.379 63.100 0.065 0.000 0.819 196 P CB 1.287 33.004 31.700 0.028 0.000 1.122 197 G N 1.057 109.879 108.800 0.037 0.000 2.583 197 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.292 197 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.292 197 G C 0.940 175.830 174.900 -0.017 0.000 1.203 197 G CA 0.297 45.399 45.100 0.003 0.000 0.987 197 G HN 0.570 nan 8.290 nan 0.000 0.554 198 I N 1.159 121.654 120.570 -0.125 0.000 2.700 198 I HA -0.006 4.164 4.170 -0.000 0.000 0.261 198 I C 1.375 177.290 176.117 -0.338 0.000 1.219 198 I CA 1.143 62.289 61.300 -0.257 0.000 1.463 198 I CB -0.245 37.461 38.000 -0.490 0.000 1.092 198 I HN 0.499 nan 8.210 nan 0.000 0.452 199 Q N 0.599 120.268 119.800 -0.217 0.000 2.315 199 Q HA 0.199 4.539 4.340 -0.000 0.000 0.289 199 Q C 0.954 177.015 176.000 0.102 0.000 1.044 199 Q CA 1.332 57.070 55.803 -0.108 0.000 0.920 199 Q CB 0.521 29.189 28.738 -0.117 0.000 1.214 199 Q HN 0.515 nan 8.270 nan 0.000 0.392 200 G N 2.629 111.537 108.800 0.180 0.000 2.176 200 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 200 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 200 G C -0.286 174.826 174.900 0.353 0.000 0.979 200 G CA 0.101 45.432 45.100 0.385 0.000 0.641 200 G HN 0.608 nan 8.290 nan 0.000 0.530 201 D N 0.699 121.267 120.400 0.280 0.000 2.329 201 D HA 0.665 5.305 4.640 -0.000 0.000 0.246 201 D C 0.453 176.880 176.300 0.211 0.000 1.111 201 D CA 0.896 55.049 54.000 0.255 0.000 0.941 201 D CB 1.464 42.397 40.800 0.222 0.000 1.169 201 D HN 0.840 nan 8.370 nan 0.000 0.441 202 A N 1.641 124.566 122.820 0.175 0.000 2.335 202 A HA 0.501 4.821 4.320 -0.000 0.000 0.304 202 A C -1.122 176.492 177.584 0.051 0.000 1.118 202 A CA -0.636 51.417 52.037 0.027 0.000 0.757 202 A CB 0.555 19.627 19.000 0.120 0.000 1.188 202 A HN 0.661 nan 8.150 nan 0.000 0.460 203 H N 0.987 119.955 119.070 -0.170 0.000 2.495 203 H HA 0.584 5.140 4.556 -0.000 0.000 0.348 203 H C -1.512 173.503 175.328 -0.522 0.000 1.113 203 H CA -0.549 55.401 56.048 -0.164 0.000 1.195 203 H CB 1.822 31.656 29.762 0.121 0.000 1.521 203 H HN 0.571 nan 8.280 nan 0.000 0.509 204 F N 0.886 120.708 119.950 -0.213 0.000 2.482 204 F HA 0.105 4.632 4.527 -0.000 0.000 0.331 204 F C 0.381 175.888 175.800 -0.489 0.000 1.115 204 F CA -1.064 56.685 58.000 -0.419 0.000 0.955 204 F CB 1.227 39.750 39.000 -0.795 0.000 1.136 204 F HN 0.510 nan 8.300 nan 0.000 0.452 205 D N 2.127 122.078 120.400 -0.748 0.000 2.346 205 D HA -0.021 4.619 4.640 -0.000 0.000 0.260 205 D C 0.320 176.671 176.300 0.085 0.000 1.252 205 D CA 0.301 53.757 54.000 -0.905 0.000 0.895 205 D CB 0.630 40.764 40.800 -1.111 0.000 1.097 205 D HN 0.521 nan 8.370 nan 0.000 0.489 206 D N 2.441 122.966 120.400 0.208 0.000 2.323 206 D HA -0.025 4.615 4.640 -0.000 0.000 0.239 206 D C 0.416 176.811 176.300 0.158 0.000 1.129 206 D CA 0.078 54.304 54.000 0.377 0.000 0.865 206 D CB 0.290 41.300 40.800 0.350 0.000 0.913 206 D HN 0.298 nan 8.370 nan 0.000 0.517 207 D N -0.198 120.227 120.400 0.042 0.000 2.350 207 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 207 D C 0.247 176.492 176.300 -0.092 0.000 1.031 207 D CA 0.308 54.306 54.000 -0.005 0.000 0.861 207 D CB 0.426 41.229 40.800 0.006 0.000 0.926 207 D HN 0.281 nan 8.370 nan 0.000 0.520 208 E N 0.527 120.606 120.200 -0.202 0.000 2.318 208 E HA 0.179 4.529 4.350 -0.000 0.000 0.265 208 E C -0.113 176.188 176.600 -0.497 0.000 1.069 208 E CA -0.869 55.282 56.400 -0.414 0.000 0.893 208 E CB 1.830 31.043 29.700 -0.811 0.000 1.076 208 E HN -0.026 nan 8.360 nan 0.000 0.414 209 L N 2.505 123.480 121.223 -0.412 0.000 2.283 209 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 209 L C -1.282 175.356 176.870 -0.386 0.000 1.073 209 L CA -0.162 54.498 54.840 -0.300 0.000 0.822 209 L CB 0.015 41.948 42.059 -0.209 0.000 1.186 209 L HN 0.369 nan 8.230 nan 0.000 0.436 210 W N 4.822 126.144 121.300 0.036 0.000 2.351 210 W HA 0.639 5.299 4.660 -0.000 0.000 0.311 210 W C 0.686 177.208 176.519 0.006 0.000 1.168 210 W CA -0.095 57.277 57.345 0.045 0.000 1.200 210 W CB 1.662 31.152 29.460 0.051 0.000 1.221 210 W HN 0.659 nan 8.180 nan 0.000 0.519 211 S N 1.828 117.696 115.700 0.279 0.000 3.121 211 S HA 0.808 5.278 4.470 -0.000 0.000 0.324 211 S C -1.601 173.107 174.600 0.181 0.000 1.192 211 S CA -0.577 57.712 58.200 0.147 0.000 0.937 211 S CB 0.368 63.592 63.200 0.040 0.000 1.336 211 S HN 0.354 nan 8.310 nan 0.000 0.664 212 L N 0.527 121.823 121.223 0.122 0.000 2.518 212 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 212 L C 0.431 177.373 176.870 0.119 0.000 0.980 212 L CA -0.132 54.806 54.840 0.163 0.000 0.837 212 L CB 1.665 43.787 42.059 0.104 0.000 1.410 212 L HN 1.108 nan 8.230 nan 0.000 0.410 213 G N 1.615 110.558 108.800 0.238 0.000 2.598 213 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.244 213 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.244 213 G C -0.553 174.138 174.900 -0.348 0.000 1.302 213 G CA -0.370 44.832 45.100 0.170 0.000 0.903 213 G HN 0.584 nan 8.290 nan 0.000 0.575 214 K N 0.715 120.874 120.400 -0.401 0.000 2.258 214 K HA 0.557 4.877 4.320 -0.000 0.000 0.264 214 K C 0.722 177.109 176.600 -0.354 0.000 1.007 214 K CA 0.719 56.644 56.287 -0.604 0.000 0.941 214 K CB 0.818 33.150 32.500 -0.280 0.000 0.966 214 K HN 2.113 nan 8.250 nan 0.000 0.480 392 G N 0.061 108.625 108.800 -0.393 0.000 2.710 392 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.668 392 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.668 392 G C -1.759 172.801 174.900 -0.568 0.000 1.320 392 G CA -0.393 44.440 45.100 -0.446 0.000 0.860 392 G HN 0.676 nan 8.290 nan 0.000 0.538 393 Y N -0.163 119.973 120.300 -0.274 0.000 2.409 393 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 393 Y C 0.959 176.959 175.900 0.168 0.000 1.033 393 Y CA -0.084 57.871 58.100 -0.241 0.000 1.094 393 Y CB 2.281 40.368 38.460 -0.622 0.000 1.210 393 Y HN 0.715 nan 8.280 nan 0.000 0.456 394 S N 3.049 119.074 115.700 0.542 0.000 2.465 394 S HA 0.031 4.501 4.470 -0.000 0.000 0.280 394 S C 1.039 175.968 174.600 0.549 0.000 1.232 394 S CA -0.544 57.986 58.200 0.550 0.000 1.066 394 S CB 0.001 63.588 63.200 0.645 0.000 0.929 394 S HN 0.715 nan 8.310 nan 0.000 0.494 395 L N 7.258 128.746 121.223 0.441 0.000 2.083 395 L HA 0.059 4.399 4.340 -0.000 0.000 0.209 395 L C 1.682 178.581 176.870 0.049 0.000 1.083 395 L CA 1.912 56.822 54.840 0.116 0.000 0.752 395 L CB -0.963 41.019 42.059 -0.128 0.000 0.899 395 L HN 0.844 nan 8.230 nan 0.000 0.433 396 F N -0.212 119.749 119.950 0.018 0.000 2.075 396 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 396 F C 2.030 177.848 175.800 0.030 0.000 1.113 396 F CA 1.962 59.961 58.000 -0.002 0.000 1.218 396 F CB -0.523 38.493 39.000 0.027 0.000 0.984 396 F HN 0.042 nan 8.300 nan 0.000 0.472 397 L N -0.533 120.603 121.223 -0.146 0.000 2.093 397 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 397 L C 2.343 179.179 176.870 -0.057 0.000 1.085 397 L CA 0.903 55.600 54.840 -0.238 0.000 0.755 397 L CB -0.728 41.347 42.059 0.027 0.000 0.904 397 L HN 0.058 nan 8.230 nan 0.000 0.435 398 V N -0.098 119.902 119.914 0.144 0.000 2.453 398 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 398 V C 2.706 178.836 176.094 0.059 0.000 1.048 398 V CA 1.554 63.970 62.300 0.193 0.000 1.049 398 V CB -0.673 31.371 31.823 0.368 0.000 0.672 398 V HN 0.443 nan 8.190 nan 0.000 0.457 399 A N 0.280 123.045 122.820 -0.091 0.000 1.902 399 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 399 A C 2.450 179.522 177.584 -0.853 0.000 1.181 399 A CA 1.985 53.733 52.037 -0.480 0.000 0.623 399 A CB -0.792 17.941 19.000 -0.445 0.000 0.818 399 A HN 0.550 nan 8.150 nan 0.000 0.443 400 A N -0.948 121.584 122.820 -0.480 0.000 1.940 400 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 400 A C 2.016 179.650 177.584 0.084 0.000 1.176 400 A CA 2.224 54.135 52.037 -0.210 0.000 0.631 400 A CB -0.871 17.892 19.000 -0.395 0.000 0.814 400 A HN 0.797 nan 8.150 nan 0.000 0.446 401 H N -0.461 118.557 119.070 -0.087 0.000 2.326 401 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 401 H C 2.005 177.274 175.328 -0.098 0.000 1.081 401 H CA 1.804 57.837 56.048 -0.026 0.000 1.334 401 H CB 0.082 29.836 29.762 -0.013 0.000 1.385 401 H HN 0.354 nan 8.280 nan 0.000 0.504 402 E N 0.230 120.410 120.200 -0.033 0.000 2.077 402 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 402 E C 2.045 178.665 176.600 0.032 0.000 0.989 402 E CA 0.732 57.103 56.400 -0.048 0.000 0.800 402 E CB -0.481 29.076 29.700 -0.238 0.000 0.746 402 E HN 0.507 nan 8.360 nan 0.000 0.452 403 F N 0.670 120.572 119.950 -0.081 0.000 2.365 403 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 403 F C 2.359 177.970 175.800 -0.316 0.000 1.090 403 F CA 0.789 58.696 58.000 -0.155 0.000 1.408 403 F CB -1.406 37.429 39.000 -0.276 0.000 1.060 403 F HN 0.061 nan 8.300 nan 0.000 0.534 404 G N -0.658 108.021 108.800 -0.202 0.000 2.421 404 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 404 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 404 G C 1.638 176.314 174.900 -0.373 0.000 1.171 404 G CA 0.740 45.493 45.100 -0.577 0.000 0.775 404 G HN 0.309 nan 8.290 nan 0.000 0.543 405 H N 0.965 119.912 119.070 -0.205 0.000 2.321 405 H HA 0.011 4.567 4.556 -0.000 0.000 0.300 405 H C 2.957 178.240 175.328 -0.076 0.000 1.087 405 H CA 1.215 57.166 56.048 -0.163 0.000 1.319 405 H CB -0.721 28.947 29.762 -0.158 0.000 1.379 405 H HN 0.357 nan 8.280 nan 0.000 0.501 406 A N 0.798 123.711 122.820 0.156 0.000 2.131 406 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 406 A C 2.335 180.092 177.584 0.287 0.000 1.158 406 A CA 1.006 53.182 52.037 0.231 0.000 0.665 406 A CB -0.662 18.528 19.000 0.318 0.000 0.795 406 A HN 0.334 nan 8.150 nan 0.000 0.460 407 L N -2.187 119.123 121.223 0.145 0.000 2.640 407 L HA 0.293 4.632 4.340 -0.000 0.000 0.230 407 L C 1.599 178.532 176.870 0.104 0.000 1.123 407 L CA 0.516 55.481 54.840 0.208 0.000 0.900 407 L CB 0.139 42.205 42.059 0.012 0.000 1.146 407 L HN 0.540 nan 8.230 nan 0.000 0.484 408 G N 0.039 108.827 108.800 -0.020 0.000 2.201 408 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 408 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 408 G C 0.249 175.120 174.900 -0.048 0.000 0.994 408 G CA -0.527 44.535 45.100 -0.064 0.000 0.644 408 G HN 0.118 nan 8.290 nan 0.000 0.508 409 L N 1.453 122.636 121.223 -0.067 0.000 2.439 409 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 409 L C 0.257 177.117 176.870 -0.016 0.000 1.179 409 L CA -0.206 54.592 54.840 -0.070 0.000 0.828 409 L CB 0.411 42.377 42.059 -0.156 0.000 1.106 409 L HN 0.113 nan 8.230 nan 0.000 0.467 410 D N -0.504 119.892 120.400 -0.007 0.000 2.487 410 D HA 0.287 4.926 4.640 -0.000 0.000 0.262 410 D C -0.274 176.056 176.300 0.049 0.000 1.130 410 D CA -0.498 53.505 54.000 0.006 0.000 1.038 410 D CB 0.611 41.406 40.800 -0.008 0.000 1.142 410 D HN 0.415 nan 8.370 nan 0.000 0.575 411 H N -0.547 118.589 119.070 0.110 0.000 2.790 411 H HA 0.197 4.753 4.556 -0.000 0.000 0.358 411 H C 0.334 175.693 175.328 0.050 0.000 1.103 411 H CA 0.138 56.235 56.048 0.082 0.000 1.426 411 H CB 0.844 30.645 29.762 0.065 0.000 1.424 411 H HN 0.015 nan 8.280 nan 0.000 0.599 412 S N 0.335 116.163 115.700 0.214 0.000 2.654 412 S HA 0.134 4.604 4.470 -0.000 0.000 0.283 412 S C 0.955 175.659 174.600 0.173 0.000 1.180 412 S CA -0.337 57.956 58.200 0.155 0.000 1.021 412 S CB 0.924 64.210 63.200 0.145 0.000 1.018 412 S HN 0.734 nan 8.310 nan 0.000 0.532 413 S N 1.393 117.180 115.700 0.145 0.000 2.540 413 S HA 0.221 4.691 4.470 -0.000 0.000 0.218 413 S C 0.041 174.747 174.600 0.176 0.000 0.977 413 S CA -0.336 57.969 58.200 0.174 0.000 0.918 413 S CB -0.096 63.159 63.200 0.092 0.000 0.806 413 S HN 0.445 nan 8.310 nan 0.000 0.496 414 V N 4.169 124.130 119.914 0.079 0.000 2.405 414 V HA 0.241 4.361 4.120 -0.000 0.000 0.264 414 V C -1.473 174.459 176.094 -0.269 0.000 1.048 414 V CA -1.510 60.721 62.300 -0.115 0.000 0.966 414 V CB 0.816 32.486 31.823 -0.255 0.000 1.015 414 V HN 0.156 nan 8.190 nan 0.000 0.477 415 P HA -0.188 nan 4.420 nan 0.000 0.216 415 P C 1.258 178.178 177.300 -0.634 0.000 1.150 415 P CA 1.154 63.630 63.100 -1.040 0.000 0.843 415 P CB 0.207 31.517 31.700 -0.650 0.000 0.787 416 E N -0.971 119.000 120.200 -0.382 0.000 2.489 416 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 416 E C 0.613 177.106 176.600 -0.179 0.000 1.057 416 E CA -0.008 56.256 56.400 -0.226 0.000 0.866 416 E CB -0.501 29.145 29.700 -0.089 0.000 0.916 416 E HN 0.070 nan 8.360 nan 0.000 0.500 417 A N 1.491 124.164 122.820 -0.246 0.000 2.340 417 A HA 0.264 4.584 4.320 -0.000 0.000 0.268 417 A C 0.963 178.576 177.584 0.047 0.000 1.100 417 A CA -0.540 51.438 52.037 -0.098 0.000 0.803 417 A CB 0.495 19.434 19.000 -0.101 0.000 1.043 417 A HN 0.210 nan 8.150 nan 0.000 0.488 418 L N 1.795 123.068 121.223 0.083 0.000 2.131 418 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 418 L C 1.653 178.697 176.870 0.291 0.000 1.092 418 L CA 1.839 56.749 54.840 0.117 0.000 0.759 418 L CB -0.354 41.736 42.059 0.052 0.000 0.903 418 L HN 0.659 nan 8.230 nan 0.000 0.435 419 M N -1.162 118.587 119.600 0.249 0.000 2.628 419 M HA 0.030 4.510 4.480 -0.000 0.000 0.232 419 M C -0.107 176.419 176.300 0.375 0.000 1.128 419 M CA -0.253 55.202 55.300 0.259 0.000 1.040 419 M CB -1.479 31.185 32.600 0.106 0.000 1.608 419 M HN 0.152 nan 8.290 nan 0.000 0.507 420 Y N 4.084 124.463 120.300 0.132 0.000 2.620 420 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 420 Y C -1.159 174.703 175.900 -0.063 0.000 1.186 420 Y CA -1.497 56.608 58.100 0.007 0.000 1.467 420 Y CB 0.540 38.968 38.460 -0.053 0.000 1.262 420 Y HN 0.112 nan 8.280 nan 0.000 0.550 421 P HA -0.173 nan 4.420 nan 0.000 0.234 421 P C -0.058 176.954 177.300 -0.480 0.000 1.162 421 P CA 1.214 63.812 63.100 -0.836 0.000 0.759 421 P CB 0.091 31.173 31.700 -1.029 0.000 0.813 422 M N -0.477 118.922 119.600 -0.335 0.000 2.456 422 M HA 0.330 4.810 4.480 -0.000 0.000 0.324 422 M C -1.047 175.283 176.300 0.050 0.000 1.124 422 M CA -1.368 53.890 55.300 -0.069 0.000 0.959 422 M CB 1.986 34.623 32.600 0.061 0.000 1.692 422 M HN -0.279 nan 8.290 nan 0.000 0.444 423 Y N 4.961 125.236 120.300 -0.042 0.000 2.425 423 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 423 Y C -0.541 175.411 175.900 0.087 0.000 1.157 423 Y CA 0.380 58.484 58.100 0.007 0.000 1.372 423 Y CB 0.532 39.011 38.460 0.031 0.000 1.253 423 Y HN 0.656 nan 8.280 nan 0.000 0.536 424 R N 6.547 126.633 120.500 -0.690 0.000 2.518 424 R HA 0.287 4.627 4.340 -0.000 0.000 0.287 424 R C -2.041 173.911 176.300 -0.580 0.000 1.135 424 R CA -0.776 55.057 56.100 -0.445 0.000 0.967 424 R CB 0.205 30.398 30.300 -0.178 0.000 1.212 424 R HN 0.623 nan 8.270 nan 0.000 0.422 425 F N 2.750 122.407 119.950 -0.488 0.000 2.518 425 F HA 0.404 4.931 4.527 -0.000 0.000 0.359 425 F C -0.211 175.516 175.800 -0.122 0.000 1.118 425 F CA 1.163 59.020 58.000 -0.238 0.000 1.287 425 F CB 1.444 40.447 39.000 0.005 0.000 1.132 425 F HN 0.715 nan 8.300 nan 0.000 0.587 426 T N 4.654 118.446 114.554 -1.270 0.000 2.889 426 T HA 0.334 4.684 4.350 -0.000 0.000 0.315 426 T C -1.172 173.002 174.700 -0.877 0.000 1.291 426 T CA -0.711 60.918 62.100 -0.786 0.000 1.028 426 T CB 1.151 69.788 68.868 -0.384 0.000 1.235 426 T HN 0.770 nan 8.240 nan 0.000 0.491 427 E N 0.792 120.758 120.200 -0.388 0.000 2.239 427 E HA 0.647 4.997 4.350 -0.000 0.000 0.261 427 E C 0.429 176.962 176.600 -0.112 0.000 1.016 427 E CA -0.355 55.939 56.400 -0.176 0.000 0.882 427 E CB 1.493 31.192 29.700 -0.002 0.000 1.190 427 E HN 1.174 nan 8.360 nan 0.000 0.415 428 G N 1.671 110.438 108.800 -0.054 0.000 2.782 428 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.228 428 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.228 428 G C -2.435 172.442 174.900 -0.038 0.000 1.372 428 G CA -0.927 44.148 45.100 -0.040 0.000 0.862 428 G HN 0.493 nan 8.290 nan 0.000 0.547 429 P HA 0.171 nan 4.420 nan 0.000 0.260 429 P C -1.867 175.396 177.300 -0.063 0.000 1.185 429 P CA -0.482 62.596 63.100 -0.038 0.000 0.763 429 P CB 0.573 32.245 31.700 -0.046 0.000 0.776 430 P HA 0.013 nan 4.420 nan 0.000 0.217 430 P C 0.559 177.781 177.300 -0.131 0.000 1.154 430 P CA 0.864 63.889 63.100 -0.126 0.000 0.841 430 P CB 0.154 31.741 31.700 -0.188 0.000 0.788 431 L N 0.335 121.457 121.223 -0.170 0.000 2.410 431 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 431 L C 1.001 177.848 176.870 -0.038 0.000 1.144 431 L CA -0.212 54.535 54.840 -0.155 0.000 0.863 431 L CB -0.104 41.798 42.059 -0.261 0.000 1.140 431 L HN 0.223 nan 8.230 nan 0.000 0.463 432 H N 3.766 122.799 119.070 -0.062 0.000 2.488 432 H HA 0.165 4.721 4.556 -0.000 0.000 0.347 432 H C 0.507 175.833 175.328 -0.003 0.000 1.174 432 H CA -0.427 55.603 56.048 -0.031 0.000 1.307 432 H CB 1.483 31.233 29.762 -0.020 0.000 1.517 432 H HN 0.549 nan 8.280 nan 0.000 0.554 433 K N 1.399 121.602 120.400 -0.329 0.000 2.127 433 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 433 K C 1.429 178.130 176.600 0.169 0.000 1.047 433 K CA 2.208 58.449 56.287 -0.076 0.000 0.927 433 K CB -0.029 32.373 32.500 -0.164 0.000 0.716 433 K HN 0.578 nan 8.250 nan 0.000 0.450 434 D N 0.868 121.552 120.400 0.472 0.000 2.117 434 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 434 D C 1.440 177.866 176.300 0.210 0.000 0.987 434 D CA 1.298 55.466 54.000 0.279 0.000 0.829 434 D CB 0.109 41.017 40.800 0.180 0.000 0.961 434 D HN 0.117 nan 8.370 nan 0.000 0.460 435 D N -0.297 120.244 120.400 0.236 0.000 2.117 435 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 435 D C 2.287 178.763 176.300 0.292 0.000 0.982 435 D CA 0.684 54.839 54.000 0.259 0.000 0.828 435 D CB -0.121 40.812 40.800 0.222 0.000 0.967 435 D HN 0.199 nan 8.370 nan 0.000 0.464 436 V N 2.016 122.050 119.914 0.201 0.000 2.427 436 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 436 V C 2.106 178.312 176.094 0.188 0.000 1.051 436 V CA 1.264 63.677 62.300 0.188 0.000 1.048 436 V CB -0.449 31.434 31.823 0.100 0.000 0.666 436 V HN 0.129 nan 8.190 nan 0.000 0.456 437 N N 1.154 119.948 118.700 0.156 0.000 2.106 437 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 437 N C 1.995 177.601 175.510 0.160 0.000 1.029 437 N CA 1.734 54.866 53.050 0.137 0.000 0.848 437 N CB -0.795 37.750 38.487 0.096 0.000 1.007 437 N HN 0.499 nan 8.380 nan 0.000 0.423 438 G N 1.198 110.091 108.800 0.155 0.000 2.440 438 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 438 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 438 G C 1.591 176.604 174.900 0.187 0.000 1.154 438 G CA 0.497 45.684 45.100 0.144 0.000 0.767 438 G HN 0.261 nan 8.290 nan 0.000 0.552 439 I N 0.295 121.011 120.570 0.242 0.000 2.353 439 I HA 0.067 4.237 4.170 -0.000 0.000 0.248 439 I C 2.694 178.983 176.117 0.286 0.000 1.119 439 I CA 0.783 62.248 61.300 0.276 0.000 1.417 439 I CB -0.163 38.072 38.000 0.392 0.000 1.078 439 I HN 0.023 nan 8.210 nan 0.000 0.421 440 R N -1.236 119.410 120.500 0.243 0.000 2.189 440 R HA -0.156 4.184 4.340 -0.000 0.000 0.218 440 R C 2.092 178.485 176.300 0.154 0.000 1.074 440 R CA 0.962 57.179 56.100 0.196 0.000 0.991 440 R CB -0.450 29.948 30.300 0.164 0.000 0.883 440 R HN 0.448 nan 8.270 nan 0.000 0.457 441 H N 0.393 119.501 119.070 0.064 0.000 2.457 441 H HA 0.028 4.584 4.556 -0.000 0.000 0.294 441 H C 1.654 176.956 175.328 -0.044 0.000 1.064 441 H CA 1.234 57.292 56.048 0.018 0.000 1.330 441 H CB 0.194 29.966 29.762 0.017 0.000 1.395 441 H HN 0.066 nan 8.280 nan 0.000 0.541 442 L N -1.234 119.954 121.223 -0.059 0.000 2.202 442 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 442 L C 0.137 176.665 176.870 -0.569 0.000 1.083 442 L CA 0.273 54.899 54.840 -0.357 0.000 0.790 442 L CB 0.062 41.847 42.059 -0.456 0.000 0.942 442 L HN 0.180 nan 8.230 nan 0.000 0.452 443 Y N 0.000 120.308 120.300 0.014 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 443 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758