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 2ovx_1_B 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 0.000 175.772 175.800 -0.046 0.000 0.967 110 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 110 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 111 E N 0.570 120.870 120.200 0.167 0.000 2.502 111 E HA 0.370 4.719 4.350 -0.000 0.000 0.261 111 E C 0.987 177.623 176.600 0.060 0.000 0.974 111 E CA 0.598 57.044 56.400 0.078 0.000 0.936 111 E CB 0.347 30.078 29.700 0.053 0.000 0.926 111 E HN 1.179 nan 8.360 nan 0.000 0.459 112 G N 3.365 112.189 108.800 0.041 0.000 2.203 112 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 112 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 112 G C -0.079 174.839 174.900 0.028 0.000 1.012 112 G CA 0.204 45.321 45.100 0.028 0.000 0.749 112 G HN 0.845 nan 8.290 nan 0.000 0.512 113 D N -1.341 119.090 120.400 0.051 0.000 2.735 113 D HA -0.175 4.464 4.640 -0.000 0.000 0.235 113 D C 0.932 177.234 176.300 0.002 0.000 1.175 113 D CA 1.173 55.198 54.000 0.041 0.000 0.683 113 D CB -0.898 39.903 40.800 0.001 0.000 1.008 113 D HN 0.709 nan 8.370 nan 0.000 0.416 114 L N 0.326 121.560 121.223 0.018 0.000 2.540 114 L HA -0.016 4.323 4.340 -0.000 0.000 0.276 114 L C 1.041 177.830 176.870 -0.135 0.000 1.212 114 L CA 1.092 55.883 54.840 -0.081 0.000 0.893 114 L CB 0.186 42.147 42.059 -0.162 0.000 1.138 114 L HN 0.251 nan 8.230 nan 0.000 0.491 115 K N 2.912 123.199 120.400 -0.188 0.000 2.617 115 K HA 0.261 4.580 4.320 -0.000 0.000 0.293 115 K C -1.732 174.766 176.600 -0.170 0.000 1.034 115 K CA -1.042 55.132 56.287 -0.189 0.000 0.884 115 K CB 0.549 32.918 32.500 -0.219 0.000 1.541 115 K HN 0.324 nan 8.250 nan 0.000 0.409 116 W N 1.224 122.622 121.300 0.162 0.000 2.170 116 W HA 0.252 4.911 4.660 -0.000 0.000 0.336 116 W C 0.871 177.516 176.519 0.211 0.000 1.283 116 W CA -0.165 57.212 57.345 0.053 0.000 1.224 116 W CB 0.448 29.828 29.460 -0.133 0.000 1.132 116 W HN 0.607 nan 8.180 nan 0.000 0.571 117 H N 1.134 120.450 119.070 0.410 0.000 2.519 117 H HA 0.052 4.607 4.556 -0.000 0.000 0.289 117 H C -0.036 175.443 175.328 0.252 0.000 1.040 117 H CA -0.240 55.964 56.048 0.260 0.000 1.165 117 H CB -0.133 29.742 29.762 0.188 0.000 1.462 117 H HN 0.291 nan 8.280 nan 0.000 0.555 118 H N -2.517 116.719 119.070 0.276 0.000 3.012 118 H HA 0.168 4.723 4.556 -0.000 0.000 0.367 118 H C -0.551 174.862 175.328 0.142 0.000 1.211 118 H CA -0.770 55.325 56.048 0.078 0.000 1.139 118 H CB 0.890 30.662 29.762 0.016 0.000 1.838 118 H HN 0.242 nan 8.280 nan 0.000 0.550 119 H N 0.421 119.456 119.070 -0.058 0.000 2.582 119 H HA -0.011 4.545 4.556 -0.000 0.000 0.269 119 H C 0.257 175.401 175.328 -0.307 0.000 0.962 119 H CA 0.138 56.057 56.048 -0.215 0.000 1.230 119 H CB 0.626 30.324 29.762 -0.107 0.000 1.445 119 H HN 0.529 nan 8.280 nan 0.000 0.528 120 N N 2.335 121.025 118.700 -0.018 0.000 3.124 120 N HA 0.047 4.787 4.740 -0.000 0.000 0.284 120 N C -0.423 175.014 175.510 -0.122 0.000 1.209 120 N CA 0.027 53.018 53.050 -0.098 0.000 1.149 120 N CB -0.548 37.917 38.487 -0.037 0.000 1.434 120 N HN 0.276 nan 8.380 nan 0.000 0.529 121 I N 0.850 121.180 120.570 -0.400 0.000 2.754 121 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 121 I C 0.903 176.848 176.117 -0.286 0.000 1.166 121 I CA 0.004 61.035 61.300 -0.449 0.000 1.417 121 I CB 0.531 38.100 38.000 -0.719 0.000 1.382 121 I HN 0.384 nan 8.210 nan 0.000 0.588 122 T N 2.841 117.261 114.554 -0.224 0.000 2.887 122 T HA 0.671 5.020 4.350 -0.000 0.000 0.288 122 T C -0.836 173.817 174.700 -0.078 0.000 1.021 122 T CA -0.737 61.265 62.100 -0.164 0.000 1.000 122 T CB 1.741 70.501 68.868 -0.181 0.000 1.034 122 T HN 0.517 nan 8.240 nan 0.000 0.467 123 Y N -0.640 119.541 120.300 -0.199 0.000 2.553 123 Y HA 0.818 5.368 4.550 -0.000 0.000 0.347 123 Y C -1.818 174.095 175.900 0.021 0.000 1.019 123 Y CA -2.119 55.916 58.100 -0.108 0.000 1.032 123 Y CB 1.446 39.784 38.460 -0.204 0.000 1.284 123 Y HN 0.910 nan 8.280 nan 0.000 0.466 124 W N 5.825 127.112 121.300 -0.022 0.000 2.554 124 W HA 0.639 5.299 4.660 -0.000 0.000 0.324 124 W C -1.909 174.614 176.519 0.006 0.000 1.018 124 W CA -2.641 54.636 57.345 -0.113 0.000 1.243 124 W CB 1.248 30.668 29.460 -0.066 0.000 1.345 124 W HN 0.639 nan 8.180 nan 0.000 0.441 125 I N 6.940 127.556 120.570 0.077 0.000 2.260 125 I HA -0.020 4.150 4.170 -0.000 0.000 0.297 125 I C 1.624 177.480 176.117 -0.434 0.000 1.143 125 I CA 0.151 61.379 61.300 -0.120 0.000 1.271 125 I CB 0.833 38.877 38.000 0.074 0.000 1.461 125 I HN 0.597 nan 8.210 nan 0.000 0.530 126 Q N 4.751 124.046 119.800 -0.842 0.000 2.084 126 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 126 Q C 0.511 176.287 176.000 -0.374 0.000 0.978 126 Q CA 1.441 56.620 55.803 -1.040 0.000 0.844 126 Q CB 0.339 28.406 28.738 -1.119 0.000 0.898 126 Q HN 0.854 nan 8.270 nan 0.000 0.426 127 N N -3.057 115.476 118.700 -0.279 0.000 3.344 127 N HA 0.176 4.916 4.740 -0.000 0.000 0.296 127 N C -1.578 173.805 175.510 -0.213 0.000 1.571 127 N CA -0.581 52.417 53.050 -0.087 0.000 0.844 127 N CB 0.463 38.985 38.487 0.058 0.000 1.718 127 N HN -0.038 nan 8.380 nan 0.000 0.589 128 Y N -1.294 119.066 120.300 0.101 0.000 2.669 128 Y HA 0.629 5.179 4.550 -0.000 0.000 0.335 128 Y C 0.213 175.759 175.900 -0.590 0.000 1.116 128 Y CA -0.948 57.035 58.100 -0.195 0.000 1.081 128 Y CB 1.731 40.117 38.460 -0.124 0.000 1.297 128 Y HN 0.619 nan 8.280 nan 0.000 0.484 129 S N -0.175 115.004 115.700 -0.869 0.000 2.525 129 S HA 0.260 4.730 4.470 -0.000 0.000 0.290 129 S C 0.252 174.711 174.600 -0.236 0.000 1.152 129 S CA -0.548 57.264 58.200 -0.647 0.000 1.072 129 S CB 0.854 63.546 63.200 -0.846 0.000 1.027 129 S HN 0.752 nan 8.310 nan 0.000 0.500 130 E N 1.964 122.101 120.200 -0.105 0.000 2.516 130 E HA -0.062 4.287 4.350 -0.000 0.000 0.199 130 E C 0.205 176.780 176.600 -0.042 0.000 1.069 130 E CA 0.352 56.719 56.400 -0.054 0.000 0.876 130 E CB 0.100 29.788 29.700 -0.021 0.000 0.843 130 E HN 0.615 nan 8.360 nan 0.000 0.530 131 D N 0.064 120.444 120.400 -0.033 0.000 2.277 131 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 131 D C 0.403 176.696 176.300 -0.012 0.000 0.962 131 D CA 0.770 54.772 54.000 0.003 0.000 0.865 131 D CB 0.488 41.334 40.800 0.078 0.000 0.939 131 D HN 0.106 nan 8.370 nan 0.000 0.510 132 L N -0.227 120.967 121.223 -0.049 0.000 2.424 132 L HA 0.401 4.740 4.340 -0.000 0.000 0.258 132 L C -2.553 174.271 176.870 -0.077 0.000 0.995 132 L CA -2.146 52.663 54.840 -0.052 0.000 0.821 132 L CB 2.684 44.714 42.059 -0.049 0.000 1.383 132 L HN -0.373 nan 8.230 nan 0.000 0.410 133 P HA 0.191 nan 4.420 nan 0.000 0.272 133 P C -0.027 177.195 177.300 -0.130 0.000 1.223 133 P CA -0.591 62.450 63.100 -0.098 0.000 0.784 133 P CB 0.591 32.249 31.700 -0.069 0.000 0.923 134 R N 2.071 122.425 120.500 -0.243 0.000 2.083 134 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 134 R C 1.937 178.185 176.300 -0.088 0.000 1.137 134 R CA 2.046 57.905 56.100 -0.402 0.000 0.951 134 R CB -2.140 27.803 30.300 -0.596 0.000 0.851 134 R HN 0.531 nan 8.270 nan 0.000 0.434 135 A N 0.971 123.758 122.820 -0.054 0.000 1.933 135 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 135 A C 2.547 180.144 177.584 0.022 0.000 1.175 135 A CA 1.581 53.627 52.037 0.014 0.000 0.628 135 A CB -0.482 18.518 19.000 0.001 0.000 0.814 135 A HN 0.117 nan 8.150 nan 0.000 0.444 136 V N 0.464 120.371 119.914 -0.012 0.000 2.358 136 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 136 V C 2.424 178.489 176.094 -0.049 0.000 1.047 136 V CA 1.543 63.826 62.300 -0.029 0.000 1.035 136 V CB -0.615 31.183 31.823 -0.042 0.000 0.658 136 V HN 0.499 nan 8.190 nan 0.000 0.452 137 I N 0.411 120.965 120.570 -0.026 0.000 2.142 137 I HA -0.187 3.982 4.170 -0.000 0.000 0.240 137 I C 2.355 178.443 176.117 -0.047 0.000 1.078 137 I CA 1.682 62.923 61.300 -0.099 0.000 1.343 137 I CB -1.363 36.751 38.000 0.188 0.000 1.046 137 I HN 0.328 nan 8.210 nan 0.000 0.405 138 D N 0.772 121.311 120.400 0.233 0.000 2.116 138 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 138 D C 1.868 178.320 176.300 0.253 0.000 0.998 138 D CA 1.759 55.966 54.000 0.345 0.000 0.836 138 D CB -0.435 40.567 40.800 0.336 0.000 0.951 138 D HN 0.401 nan 8.370 nan 0.000 0.449 139 D N 0.042 120.523 120.400 0.134 0.000 2.144 139 D HA -0.068 4.571 4.640 -0.000 0.000 0.200 139 D C 1.929 178.262 176.300 0.055 0.000 0.978 139 D CA 1.563 55.621 54.000 0.096 0.000 0.833 139 D CB -0.059 40.763 40.800 0.037 0.000 0.961 139 D HN 0.106 nan 8.370 nan 0.000 0.470 140 A N -0.368 122.425 122.820 -0.044 0.000 1.883 140 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 140 A C 2.002 179.635 177.584 0.082 0.000 1.186 140 A CA 1.223 53.215 52.037 -0.074 0.000 0.624 140 A CB -1.103 17.749 19.000 -0.247 0.000 0.822 140 A HN 0.311 nan 8.150 nan 0.000 0.444 141 F N 0.153 120.176 119.950 0.121 0.000 2.146 141 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 141 F C 2.827 178.736 175.800 0.182 0.000 1.096 141 F CA 0.364 58.441 58.000 0.128 0.000 1.275 141 F CB -1.091 38.007 39.000 0.163 0.000 1.008 141 F HN 0.265 nan 8.300 nan 0.000 0.480 142 A N 0.239 123.309 122.820 0.417 0.000 1.902 142 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 142 A C 2.388 180.158 177.584 0.309 0.000 1.181 142 A CA 1.637 53.902 52.037 0.379 0.000 0.623 142 A CB -0.670 18.528 19.000 0.329 0.000 0.818 142 A HN 0.306 nan 8.150 nan 0.000 0.443 143 R N -0.664 119.983 120.500 0.245 0.000 2.092 143 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 143 R C 2.474 179.022 176.300 0.415 0.000 1.119 143 R CA 1.093 57.331 56.100 0.228 0.000 0.970 143 R CB -0.439 29.854 30.300 -0.012 0.000 0.864 143 R HN 0.517 nan 8.270 nan 0.000 0.440 144 A N 0.645 123.737 122.820 0.454 0.000 1.902 144 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 144 A C 1.810 179.498 177.584 0.174 0.000 1.181 144 A CA 1.199 53.382 52.037 0.244 0.000 0.623 144 A CB -0.508 18.521 19.000 0.047 0.000 0.818 144 A HN 0.178 nan 8.150 nan 0.000 0.443 145 F N 0.123 120.178 119.950 0.175 0.000 2.186 145 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 145 F C 2.756 178.511 175.800 -0.076 0.000 1.090 145 F CA 0.547 58.392 58.000 -0.258 0.000 1.307 145 F CB -0.687 37.876 39.000 -0.729 0.000 1.019 145 F HN 0.252 nan 8.300 nan 0.000 0.489 146 A N 0.126 123.106 122.820 0.266 0.000 1.978 146 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 146 A C 2.277 179.961 177.584 0.167 0.000 1.170 146 A CA 1.365 53.546 52.037 0.240 0.000 0.636 146 A CB -1.084 18.035 19.000 0.199 0.000 0.810 146 A HN 0.405 nan 8.150 nan 0.000 0.448 147 L N -2.595 118.667 121.223 0.065 0.000 2.042 147 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 147 L C 2.613 179.394 176.870 -0.148 0.000 1.076 147 L CA 1.629 56.386 54.840 -0.138 0.000 0.749 147 L CB -0.550 41.262 42.059 -0.411 0.000 0.893 147 L HN 0.650 nan 8.230 nan 0.000 0.432 148 W N -0.289 121.097 121.300 0.142 0.000 2.453 148 W HA -0.125 4.535 4.660 -0.000 0.000 0.289 148 W C 2.943 179.619 176.519 0.262 0.000 1.215 148 W CA 0.857 58.319 57.345 0.195 0.000 1.297 148 W CB -0.448 29.145 29.460 0.221 0.000 1.113 148 W HN 0.155 nan 8.180 nan 0.000 0.551 149 S N 0.225 116.271 115.700 0.576 0.000 2.481 149 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 149 S C 1.823 176.559 174.600 0.226 0.000 0.996 149 S CA 0.825 59.272 58.200 0.413 0.000 0.942 149 S CB -0.614 62.862 63.200 0.462 0.000 0.768 149 S HN 0.144 nan 8.310 nan 0.000 0.520 150 A N 1.571 124.507 122.820 0.193 0.000 2.015 150 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 150 A C 2.026 179.670 177.584 0.101 0.000 1.163 150 A CA 1.365 53.472 52.037 0.117 0.000 0.646 150 A CB -0.595 18.451 19.000 0.076 0.000 0.806 150 A HN 1.213 nan 8.150 nan 0.000 0.448 151 V N -2.796 117.196 119.914 0.129 0.000 3.176 151 V HA 0.398 4.518 4.120 -0.000 0.000 0.332 151 V C 0.127 176.304 176.094 0.138 0.000 1.414 151 V CA 0.501 62.873 62.300 0.120 0.000 1.133 151 V CB -0.976 30.916 31.823 0.114 0.000 1.088 151 V HN 0.582 nan 8.190 nan 0.000 0.473 152 T N -3.405 111.224 114.554 0.125 0.000 2.816 152 T HA 0.575 4.924 4.350 -0.000 0.000 0.299 152 T C -2.690 172.002 174.700 -0.012 0.000 1.230 152 T CA -0.736 61.407 62.100 0.071 0.000 1.007 152 T CB 1.723 70.639 68.868 0.079 0.000 1.289 152 T HN -0.002 nan 8.240 nan 0.000 0.508 153 P HA 0.257 nan 4.420 nan 0.000 0.253 153 P C 0.190 177.350 177.300 -0.233 0.000 1.260 153 P CA -0.211 62.812 63.100 -0.128 0.000 0.800 153 P CB -0.010 31.630 31.700 -0.100 0.000 1.162 154 L N 0.726 121.759 121.223 -0.317 0.000 2.439 154 L HA 0.217 4.556 4.340 -0.000 0.000 0.269 154 L C 1.084 177.716 176.870 -0.397 0.000 1.179 154 L CA 0.328 54.894 54.840 -0.456 0.000 0.828 154 L CB 0.378 42.099 42.059 -0.563 0.000 1.106 154 L HN 0.042 nan 8.230 nan 0.000 0.467 155 T N -1.236 112.970 114.554 -0.580 0.000 2.906 155 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 155 T C -0.816 173.412 174.700 -0.786 0.000 1.061 155 T CA -0.677 61.173 62.100 -0.416 0.000 1.000 155 T CB 1.551 70.313 68.868 -0.176 0.000 1.103 155 T HN 0.164 nan 8.240 nan 0.000 0.486 156 F N 0.691 120.581 119.950 -0.099 0.000 2.507 156 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 156 F C 0.368 176.145 175.800 -0.039 0.000 1.136 156 F CA -0.642 57.244 58.000 -0.191 0.000 0.930 156 F CB 2.539 41.264 39.000 -0.458 0.000 1.166 156 F HN 0.613 nan 8.300 nan 0.000 0.436 157 T N 3.184 117.751 114.554 0.023 0.000 2.807 157 T HA 0.373 4.723 4.350 -0.000 0.000 0.279 157 T C -0.309 174.167 174.700 -0.374 0.000 0.993 157 T CA -0.753 61.300 62.100 -0.078 0.000 0.970 157 T CB 1.416 70.222 68.868 -0.104 0.000 0.950 157 T HN 0.503 nan 8.240 nan 0.000 0.441 158 R N 2.806 122.981 120.500 -0.540 0.000 2.340 158 R HA 0.549 4.888 4.340 -0.000 0.000 0.300 158 R C -0.074 175.873 176.300 -0.589 0.000 1.069 158 R CA -0.336 55.159 56.100 -1.009 0.000 0.984 158 R CB 0.214 30.071 30.300 -0.738 0.000 1.003 158 R HN 0.569 nan 8.270 nan 0.000 0.459 159 V N 2.244 121.777 119.914 -0.636 0.000 3.145 159 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 159 V C -1.029 174.677 176.094 -0.646 0.000 1.238 159 V CA -0.745 61.315 62.300 -0.399 0.000 1.066 159 V CB 1.616 33.286 31.823 -0.255 0.000 1.144 159 V HN 0.824 nan 8.190 nan 0.000 0.465 160 Y N 0.711 120.813 120.300 -0.330 0.000 2.712 160 Y HA 0.691 5.240 4.550 -0.000 0.000 0.250 160 Y C 0.601 175.758 175.900 -1.239 0.000 1.101 160 Y CA 0.265 58.040 58.100 -0.543 0.000 1.118 160 Y CB 0.540 38.904 38.460 -0.160 0.000 1.203 160 Y HN 0.961 nan 8.280 nan 0.000 0.587 161 S N -1.186 113.733 115.700 -1.303 0.000 2.671 161 S HA 0.391 4.860 4.470 -0.000 0.000 0.277 161 S C 0.716 174.765 174.600 -0.918 0.000 1.165 161 S CA -1.087 56.318 58.200 -1.325 0.000 0.822 161 S CB 1.449 64.308 63.200 -0.569 0.000 1.150 161 S HN 0.381 nan 8.310 nan 0.000 0.479 162 R N 0.141 120.332 120.500 -0.515 0.000 2.303 162 R HA -0.060 4.280 4.340 -0.000 0.000 0.225 162 R C 0.252 176.546 176.300 -0.009 0.000 1.114 162 R CA 1.669 57.776 56.100 0.011 0.000 1.007 162 R CB -0.896 29.449 30.300 0.076 0.000 0.861 162 R HN 0.549 nan 8.270 nan 0.000 0.471 163 D N 1.685 122.012 120.400 -0.121 0.000 2.218 163 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 163 D C 0.737 176.989 176.300 -0.079 0.000 0.976 163 D CA 1.280 55.221 54.000 -0.098 0.000 0.853 163 D CB -0.218 40.499 40.800 -0.137 0.000 0.939 163 D HN 0.475 nan 8.370 nan 0.000 0.481 164 A N 1.055 123.840 122.820 -0.058 0.000 2.507 164 A HA -0.034 4.286 4.320 -0.000 0.000 0.235 164 A C 1.112 178.689 177.584 -0.011 0.000 1.070 164 A CA 0.055 52.072 52.037 -0.032 0.000 0.768 164 A CB 0.409 19.451 19.000 0.069 0.000 1.011 164 A HN -0.041 nan 8.150 nan 0.000 0.502 165 D N 0.525 120.857 120.400 -0.115 0.000 2.120 165 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 165 D C 0.324 176.652 176.300 0.048 0.000 0.972 165 D CA 1.447 55.315 54.000 -0.220 0.000 0.837 165 D CB -0.023 40.280 40.800 -0.829 0.000 0.989 165 D HN 0.547 nan 8.370 nan 0.000 0.469 166 I N 2.012 122.623 120.570 0.068 0.000 2.337 166 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 166 I C -0.522 175.733 176.117 0.231 0.000 1.041 166 I CA -0.530 60.889 61.300 0.199 0.000 1.199 166 I CB 2.051 40.159 38.000 0.181 0.000 1.370 166 I HN -0.356 nan 8.210 nan 0.000 0.470 167 V N 7.638 127.702 119.914 0.250 0.000 2.406 167 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 167 V C 0.353 176.553 176.094 0.177 0.000 1.043 167 V CA -0.291 62.153 62.300 0.240 0.000 0.915 167 V CB 1.273 33.258 31.823 0.270 0.000 0.988 167 V HN 0.478 nan 8.190 nan 0.000 0.466 168 I N 5.174 125.773 120.570 0.048 0.000 2.385 168 I HA 0.538 4.707 4.170 -0.000 0.000 0.294 168 I C -0.026 176.028 176.117 -0.106 0.000 0.988 168 I CA -0.045 61.249 61.300 -0.010 0.000 1.265 168 I CB 1.359 39.205 38.000 -0.257 0.000 1.388 168 I HN 0.665 nan 8.210 nan 0.000 0.480 169 Q N 5.665 125.458 119.800 -0.012 0.000 2.353 169 Q HA 0.456 4.795 4.340 -0.000 0.000 0.275 169 Q C -2.011 173.942 176.000 -0.078 0.000 1.029 169 Q CA -0.620 55.130 55.803 -0.089 0.000 0.848 169 Q CB 2.158 30.784 28.738 -0.188 0.000 1.390 169 Q HN 0.469 nan 8.270 nan 0.000 0.401 170 F N 0.837 120.806 119.950 0.031 0.000 2.421 170 F HA 0.829 5.356 4.527 -0.000 0.000 0.337 170 F C 0.861 176.690 175.800 0.048 0.000 1.105 170 F CA 0.105 58.147 58.000 0.070 0.000 1.049 170 F CB 2.286 41.310 39.000 0.039 0.000 1.139 170 F HN 0.603 nan 8.300 nan 0.000 0.479 171 G N 0.665 109.603 108.800 0.230 0.000 2.692 171 G HA2 0.606 4.565 3.960 -0.000 0.000 0.291 171 G HA3 0.606 4.565 3.960 -0.000 0.000 0.291 171 G C -2.018 173.029 174.900 0.246 0.000 1.423 171 G CA -0.875 44.334 45.100 0.181 0.000 0.843 171 G HN 0.777 nan 8.290 nan 0.000 0.486 172 V N -1.824 118.247 119.914 0.261 0.000 2.588 172 V HA 0.880 5.000 4.120 -0.000 0.000 0.304 172 V C 0.886 177.160 176.094 0.301 0.000 1.042 172 V CA 0.664 63.118 62.300 0.257 0.000 0.877 172 V CB 0.548 32.473 31.823 0.170 0.000 0.996 172 V HN 2.939 nan 8.190 nan 0.000 0.425 173 A N 3.996 127.012 122.820 0.328 0.000 5.391 173 A HA -0.241 4.079 4.320 -0.000 0.000 0.315 173 A C 0.411 178.195 177.584 0.333 0.000 1.874 173 A CA 1.631 53.836 52.037 0.280 0.000 0.714 173 A CB -2.225 16.881 19.000 0.178 0.000 1.335 173 A HN 1.404 nan 8.150 nan 0.000 0.382 174 E N 1.935 122.258 120.200 0.204 0.000 2.324 174 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 174 E C 0.565 177.271 176.600 0.177 0.000 1.028 174 E CA 0.741 57.214 56.400 0.122 0.000 0.890 174 E CB 0.185 29.914 29.700 0.049 0.000 1.004 174 E HN 0.719 nan 8.360 nan 0.000 0.431 175 H N 2.043 121.147 119.070 0.056 0.000 2.637 175 H HA 0.370 4.926 4.556 -0.000 0.000 0.245 175 H C 0.872 176.214 175.328 0.024 0.000 1.190 175 H CA -0.055 56.022 56.048 0.049 0.000 0.934 175 H CB 0.226 30.027 29.762 0.064 0.000 1.950 175 H HN 0.678 nan 8.280 nan 0.000 0.614 176 G N 1.710 110.430 108.800 -0.134 0.000 2.604 176 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.205 176 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.205 176 G C 0.100 174.940 174.900 -0.100 0.000 1.186 176 G CA 0.137 45.188 45.100 -0.081 0.000 0.753 176 G HN 0.651 nan 8.290 nan 0.000 0.526 177 D N 0.685 121.003 120.400 -0.137 0.000 2.447 177 D HA 0.518 5.158 4.640 -0.000 0.000 0.265 177 D C 1.484 177.715 176.300 -0.114 0.000 1.250 177 D CA 0.327 54.310 54.000 -0.027 0.000 1.046 177 D CB 0.043 40.951 40.800 0.180 0.000 1.095 177 D HN 0.739 nan 8.370 nan 0.000 0.555 178 G N -1.801 106.907 108.800 -0.153 0.000 3.262 178 G HA2 0.083 4.043 3.960 -0.000 0.000 0.228 178 G HA3 0.083 4.043 3.960 -0.000 0.000 0.228 178 G C -0.659 173.808 174.900 -0.723 0.000 1.197 178 G CA -0.169 44.658 45.100 -0.456 0.000 0.819 178 G HN 0.353 nan 8.290 nan 0.000 0.531 179 Y N 0.258 120.487 120.300 -0.118 0.000 2.787 179 Y HA 0.354 4.904 4.550 -0.000 0.000 0.352 179 Y C -2.410 173.468 175.900 -0.036 0.000 1.027 179 Y CA -3.249 54.806 58.100 -0.076 0.000 1.219 179 Y CB 1.257 39.630 38.460 -0.146 0.000 1.110 179 Y HN -0.042 nan 8.280 nan 0.000 0.614 180 P HA -0.001 nan 4.420 nan 0.000 0.269 180 P C -0.255 177.168 177.300 0.205 0.000 1.209 180 P CA 0.138 63.315 63.100 0.129 0.000 0.776 180 P CB 0.657 32.411 31.700 0.092 0.000 0.876 181 F N 1.548 121.710 119.950 0.353 0.000 2.375 181 F HA 0.144 4.671 4.527 -0.000 0.000 0.313 181 F C 1.510 177.390 175.800 0.133 0.000 1.176 181 F CA 0.075 58.190 58.000 0.191 0.000 1.142 181 F CB 0.179 39.220 39.000 0.068 0.000 1.275 181 F HN 0.345 nan 8.300 nan 0.000 0.544 182 D N -0.785 119.814 120.400 0.331 0.000 2.559 182 D HA 0.392 5.031 4.640 -0.000 0.000 0.234 182 D C 0.705 177.075 176.300 0.115 0.000 1.226 182 D CA 0.148 54.258 54.000 0.182 0.000 0.830 182 D CB -0.126 40.761 40.800 0.145 0.000 1.028 182 D HN 0.761 nan 8.370 nan 0.000 0.492 183 G N 0.696 109.563 108.800 0.112 0.000 2.698 183 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.233 183 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.233 183 G C -0.271 174.631 174.900 0.002 0.000 1.352 183 G CA -0.518 44.614 45.100 0.054 0.000 0.879 183 G HN 0.510 nan 8.290 nan 0.000 0.567 184 K N 1.555 121.948 120.400 -0.012 0.000 2.504 184 K HA 0.322 4.642 4.320 -0.000 0.000 0.278 184 K C 1.039 177.620 176.600 -0.032 0.000 1.025 184 K CA 1.583 57.848 56.287 -0.036 0.000 1.093 184 K CB -0.253 32.233 32.500 -0.023 0.000 0.873 184 K HN 0.831 nan 8.250 nan 0.000 0.483 185 D N 1.700 122.064 120.400 -0.060 0.000 3.605 185 D HA -0.239 4.401 4.640 -0.000 0.000 0.258 185 D C 0.785 177.049 176.300 -0.061 0.000 1.916 185 D CA 1.732 55.703 54.000 -0.048 0.000 1.155 185 D CB -1.187 39.624 40.800 0.019 0.000 0.854 185 D HN 0.878 nan 8.370 nan 0.000 1.047 186 G N -0.947 107.837 108.800 -0.028 0.000 2.531 186 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.274 186 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.274 186 G C -0.332 174.547 174.900 -0.035 0.000 1.159 186 G CA 0.332 45.428 45.100 -0.007 0.000 0.969 186 G HN 0.736 nan 8.290 nan 0.000 0.554 187 L N 1.418 122.648 121.223 0.012 0.000 2.416 187 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 187 L C 1.756 178.570 176.870 -0.094 0.000 1.161 187 L CA 0.502 55.354 54.840 0.020 0.000 0.845 187 L CB 1.140 43.295 42.059 0.160 0.000 1.119 187 L HN 0.511 nan 8.230 nan 0.000 0.464 188 L N 2.671 123.795 121.223 -0.165 0.000 2.463 188 L HA 0.469 4.808 4.340 -0.000 0.000 0.219 188 L C 0.661 177.409 176.870 -0.203 0.000 1.088 188 L CA 0.396 55.075 54.840 -0.268 0.000 0.849 188 L CB -0.162 41.692 42.059 -0.341 0.000 1.012 188 L HN 0.772 nan 8.230 nan 0.000 0.468 189 A N -0.720 122.004 122.820 -0.159 0.000 2.456 189 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 189 A C -1.599 175.987 177.584 0.004 0.000 1.057 189 A CA -0.610 51.287 52.037 -0.234 0.000 0.623 189 A CB 0.794 19.497 19.000 -0.495 0.000 1.338 189 A HN 0.322 nan 8.150 nan 0.000 0.464 190 H N -1.453 117.605 119.070 -0.019 0.000 3.064 190 H HA 0.838 5.394 4.556 -0.000 0.000 0.352 190 H C -0.749 174.322 175.328 -0.430 0.000 1.260 190 H CA -0.521 55.391 56.048 -0.226 0.000 1.160 190 H CB 1.473 31.068 29.762 -0.278 0.000 1.879 190 H HN 1.773 nan 8.280 nan 0.000 0.544 191 A N 1.866 124.474 122.820 -0.354 0.000 2.527 191 A HA 0.695 5.015 4.320 -0.000 0.000 0.293 191 A C -1.899 175.275 177.584 -0.683 0.000 1.117 191 A CA -0.793 51.028 52.037 -0.361 0.000 0.723 191 A CB 1.650 20.624 19.000 -0.044 0.000 1.313 191 A HN 0.416 nan 8.150 nan 0.000 0.411 192 F N 0.930 120.758 119.950 -0.202 0.000 2.508 192 F HA 0.586 5.113 4.527 -0.000 0.000 0.325 192 F C -1.970 173.656 175.800 -0.289 0.000 1.090 192 F CA -2.328 55.502 58.000 -0.283 0.000 0.945 192 F CB 1.814 40.648 39.000 -0.277 0.000 1.156 192 F HN 0.311 nan 8.300 nan 0.000 0.463 193 P HA 0.134 nan 4.420 nan 0.000 0.272 193 P C -2.731 174.261 177.300 -0.513 0.000 1.240 193 P CA -1.429 61.322 63.100 -0.582 0.000 0.791 193 P CB 0.047 31.002 31.700 -1.241 0.000 0.978 194 P HA 0.135 nan 4.420 nan 0.000 0.263 194 P C 0.420 177.191 177.300 -0.881 0.000 1.168 194 P CA 1.411 63.678 63.100 -1.388 0.000 0.759 194 P CB -0.218 30.548 31.700 -1.557 0.000 0.782 195 G N 2.717 111.048 108.800 -0.782 0.000 2.341 195 G HA2 0.285 4.244 3.960 -0.000 0.000 0.293 195 G HA3 0.285 4.244 3.960 -0.000 0.000 0.293 195 G C -3.346 171.563 174.900 0.015 0.000 1.298 195 G CA -0.785 44.151 45.100 -0.275 0.000 0.868 195 G HN 0.357 nan 8.290 nan 0.000 0.540 196 P HA 0.555 nan 4.420 nan 0.000 0.278 196 P C 1.099 178.415 177.300 0.027 0.000 1.266 196 P CA 1.249 64.386 63.100 0.062 0.000 0.807 196 P CB 1.256 32.970 31.700 0.024 0.000 1.094 197 G N 1.028 109.850 108.800 0.037 0.000 2.583 197 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.292 197 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.292 197 G C 0.947 175.842 174.900 -0.008 0.000 1.203 197 G CA 0.326 45.430 45.100 0.007 0.000 0.987 197 G HN 0.569 nan 8.290 nan 0.000 0.554 198 I N 1.574 122.076 120.570 -0.114 0.000 2.756 198 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 198 I C 1.019 176.955 176.117 -0.301 0.000 1.225 198 I CA 0.814 61.961 61.300 -0.255 0.000 1.472 198 I CB -0.331 37.357 38.000 -0.521 0.000 1.094 198 I HN 0.387 nan 8.210 nan 0.000 0.454 199 Q N 0.783 120.477 119.800 -0.177 0.000 2.349 199 Q HA 0.076 4.416 4.340 -0.000 0.000 0.287 199 Q C 1.132 177.191 176.000 0.098 0.000 1.044 199 Q CA 1.163 56.916 55.803 -0.083 0.000 0.918 199 Q CB 0.395 29.058 28.738 -0.124 0.000 1.242 199 Q HN 0.587 nan 8.270 nan 0.000 0.405 200 G N 2.613 111.496 108.800 0.140 0.000 2.205 200 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 200 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 200 G C -0.168 174.945 174.900 0.355 0.000 0.980 200 G CA 0.256 45.569 45.100 0.354 0.000 0.632 200 G HN 0.576 nan 8.290 nan 0.000 0.533 201 D N 0.699 121.270 120.400 0.285 0.000 2.344 201 D HA 0.647 5.287 4.640 -0.000 0.000 0.244 201 D C 0.467 176.893 176.300 0.209 0.000 1.134 201 D CA 0.995 55.147 54.000 0.252 0.000 0.930 201 D CB 1.363 42.271 40.800 0.181 0.000 1.175 201 D HN 0.926 nan 8.370 nan 0.000 0.437 202 A N 1.547 124.474 122.820 0.177 0.000 2.385 202 A HA 0.459 4.778 4.320 -0.000 0.000 0.290 202 A C -1.151 176.485 177.584 0.087 0.000 1.094 202 A CA -0.630 51.438 52.037 0.051 0.000 0.729 202 A CB 0.482 19.598 19.000 0.194 0.000 1.194 202 A HN 0.654 nan 8.150 nan 0.000 0.442 203 H N 0.859 119.841 119.070 -0.147 0.000 2.492 203 H HA 0.629 5.185 4.556 -0.000 0.000 0.345 203 H C -1.463 173.573 175.328 -0.487 0.000 1.136 203 H CA -0.607 55.370 56.048 -0.118 0.000 1.202 203 H CB 1.903 31.738 29.762 0.123 0.000 1.524 203 H HN 0.565 nan 8.280 nan 0.000 0.506 204 F N 0.679 120.501 119.950 -0.213 0.000 2.482 204 F HA 0.100 4.627 4.527 -0.000 0.000 0.331 204 F C 0.279 175.761 175.800 -0.530 0.000 1.115 204 F CA -1.070 56.649 58.000 -0.468 0.000 0.955 204 F CB 1.313 39.784 39.000 -0.882 0.000 1.136 204 F HN 0.504 nan 8.300 nan 0.000 0.452 205 D N 2.328 122.268 120.400 -0.766 0.000 2.342 205 D HA -0.025 4.615 4.640 -0.000 0.000 0.260 205 D C 0.526 176.899 176.300 0.122 0.000 1.278 205 D CA 0.386 53.875 54.000 -0.851 0.000 0.910 205 D CB 0.511 40.733 40.800 -0.963 0.000 1.079 205 D HN 0.488 nan 8.370 nan 0.000 0.496 206 D N 2.366 122.906 120.400 0.233 0.000 2.352 206 D HA -0.065 4.575 4.640 -0.000 0.000 0.232 206 D C 0.611 176.999 176.300 0.146 0.000 1.055 206 D CA 0.157 54.386 54.000 0.383 0.000 0.891 206 D CB 0.306 41.302 40.800 0.328 0.000 0.897 206 D HN 0.346 nan 8.370 nan 0.000 0.529 207 D N -0.014 120.409 120.400 0.037 0.000 2.355 207 D HA -0.021 4.618 4.640 -0.000 0.000 0.218 207 D C 0.356 176.591 176.300 -0.109 0.000 1.004 207 D CA 0.415 54.407 54.000 -0.014 0.000 0.880 207 D CB 0.393 41.194 40.800 0.001 0.000 0.911 207 D HN 0.285 nan 8.370 nan 0.000 0.528 208 E N 0.418 120.478 120.200 -0.233 0.000 2.314 208 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 208 E C -0.056 176.232 176.600 -0.520 0.000 1.093 208 E CA -0.892 55.232 56.400 -0.459 0.000 0.908 208 E CB 1.545 30.677 29.700 -0.945 0.000 1.091 208 E HN -0.032 nan 8.360 nan 0.000 0.425 209 L N 2.078 123.051 121.223 -0.417 0.000 2.261 209 L HA 0.262 4.602 4.340 -0.000 0.000 0.289 209 L C -1.329 175.307 176.870 -0.390 0.000 1.059 209 L CA -0.229 54.432 54.840 -0.298 0.000 0.816 209 L CB 0.016 41.961 42.059 -0.190 0.000 1.191 209 L HN 0.365 nan 8.230 nan 0.000 0.431 210 W N 4.924 126.244 121.300 0.033 0.000 2.351 210 W HA 0.646 5.305 4.660 -0.000 0.000 0.311 210 W C 0.675 177.193 176.519 -0.001 0.000 1.168 210 W CA -0.102 57.268 57.345 0.042 0.000 1.200 210 W CB 1.653 31.143 29.460 0.049 0.000 1.221 210 W HN 0.687 nan 8.180 nan 0.000 0.519 211 S N 2.111 117.967 115.700 0.259 0.000 3.121 211 S HA 0.803 5.273 4.470 -0.000 0.000 0.324 211 S C -1.545 173.148 174.600 0.154 0.000 1.192 211 S CA -0.555 57.720 58.200 0.125 0.000 0.937 211 S CB 0.351 63.561 63.200 0.018 0.000 1.336 211 S HN 0.364 nan 8.310 nan 0.000 0.664 212 L N 0.495 121.768 121.223 0.082 0.000 2.469 212 L HA 0.674 5.014 4.340 -0.000 0.000 0.256 212 L C 0.582 177.470 176.870 0.030 0.000 1.006 212 L CA -0.202 54.709 54.840 0.119 0.000 0.832 212 L CB 1.599 43.708 42.059 0.082 0.000 1.421 212 L HN 1.113 nan 8.230 nan 0.000 0.410 213 G N 1.337 110.208 108.800 0.119 0.000 2.633 213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 213 G C -0.397 174.044 174.900 -0.766 0.000 1.310 213 G CA -0.245 44.828 45.100 -0.044 0.000 0.914 213 G HN 0.619 nan 8.290 nan 0.000 0.569 214 K N 0.615 120.639 120.400 -0.627 0.000 2.286 214 K HA 0.507 4.827 4.320 -0.000 0.000 0.256 214 K C 0.867 177.234 176.600 -0.388 0.000 0.999 214 K CA 0.851 56.756 56.287 -0.637 0.000 0.908 214 K CB 0.264 32.632 32.500 -0.219 0.000 0.981 214 K HN 2.244 nan 8.250 nan 0.000 0.500 392 G N 0.027 108.649 108.800 -0.296 0.000 2.707 392 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 392 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 392 G C -1.738 172.919 174.900 -0.404 0.000 1.315 392 G CA -0.952 43.955 45.100 -0.322 0.000 0.832 392 G HN 0.351 nan 8.290 nan 0.000 0.573 393 Y N 0.245 120.344 120.300 -0.335 0.000 2.323 393 Y HA 0.595 5.145 4.550 -0.000 0.000 0.331 393 Y C 1.169 177.142 175.900 0.123 0.000 1.092 393 Y CA 0.281 58.170 58.100 -0.352 0.000 1.150 393 Y CB 2.060 40.056 38.460 -0.773 0.000 1.200 393 Y HN 0.737 nan 8.280 nan 0.000 0.472 394 S N 3.746 119.761 115.700 0.524 0.000 2.465 394 S HA 0.017 4.487 4.470 -0.000 0.000 0.280 394 S C 1.005 175.949 174.600 0.572 0.000 1.232 394 S CA -0.652 57.875 58.200 0.544 0.000 1.066 394 S CB 0.065 63.655 63.200 0.651 0.000 0.929 394 S HN 0.730 nan 8.310 nan 0.000 0.494 395 L N 7.052 128.546 121.223 0.451 0.000 2.141 395 L HA 0.094 4.434 4.340 -0.000 0.000 0.209 395 L C 1.669 178.585 176.870 0.076 0.000 1.094 395 L CA 1.841 56.767 54.840 0.144 0.000 0.763 395 L CB -0.998 40.985 42.059 -0.126 0.000 0.908 395 L HN 0.848 nan 8.230 nan 0.000 0.437 396 F N -0.171 119.790 119.950 0.019 0.000 2.075 396 F HA -0.215 4.311 4.527 -0.000 0.000 0.297 396 F C 2.033 177.857 175.800 0.039 0.000 1.113 396 F CA 1.935 59.930 58.000 -0.008 0.000 1.218 396 F CB -0.571 38.448 39.000 0.032 0.000 0.984 396 F HN 0.042 nan 8.300 nan 0.000 0.472 397 L N -0.622 120.562 121.223 -0.065 0.000 2.056 397 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 397 L C 2.403 179.272 176.870 -0.002 0.000 1.078 397 L CA 1.037 55.770 54.840 -0.179 0.000 0.749 397 L CB -0.864 41.219 42.059 0.039 0.000 0.901 397 L HN 0.044 nan 8.230 nan 0.000 0.433 398 V N 0.173 120.211 119.914 0.206 0.000 2.295 398 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 398 V C 2.781 178.944 176.094 0.115 0.000 1.049 398 V CA 1.811 64.259 62.300 0.246 0.000 1.024 398 V CB -0.884 31.197 31.823 0.430 0.000 0.648 398 V HN 0.472 nan 8.190 nan 0.000 0.447 399 A N 0.049 122.871 122.820 0.003 0.000 1.908 399 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 399 A C 2.432 179.557 177.584 -0.766 0.000 1.181 399 A CA 2.179 53.995 52.037 -0.368 0.000 0.627 399 A CB -0.812 17.947 19.000 -0.401 0.000 0.818 399 A HN 0.581 nan 8.150 nan 0.000 0.445 400 A N -0.947 121.628 122.820 -0.407 0.000 1.902 400 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 400 A C 2.017 179.688 177.584 0.144 0.000 1.181 400 A CA 2.135 54.072 52.037 -0.167 0.000 0.623 400 A CB -0.901 17.875 19.000 -0.374 0.000 0.818 400 A HN 0.817 nan 8.150 nan 0.000 0.443 401 H N -0.867 118.185 119.070 -0.029 0.000 2.326 401 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 401 H C 2.250 177.553 175.328 -0.043 0.000 1.081 401 H CA 1.916 57.977 56.048 0.022 0.000 1.334 401 H CB 0.017 29.790 29.762 0.019 0.000 1.385 401 H HN 0.349 nan 8.280 nan 0.000 0.504 402 Q N -0.122 119.741 119.800 0.106 0.000 2.096 402 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 402 Q C 2.153 178.238 176.000 0.141 0.000 0.982 402 Q CA 1.093 56.949 55.803 0.088 0.000 0.850 402 Q CB -0.501 28.137 28.738 -0.167 0.000 0.901 402 Q HN 0.503 nan 8.270 nan 0.000 0.422 403 F N 0.321 120.259 119.950 -0.020 0.000 2.269 403 F HA -0.026 4.501 4.527 -0.000 0.000 0.301 403 F C 2.334 177.971 175.800 -0.272 0.000 1.082 403 F CA 0.804 58.742 58.000 -0.104 0.000 1.360 403 F CB -1.382 37.480 39.000 -0.231 0.000 1.041 403 F HN 0.129 nan 8.300 nan 0.000 0.512 404 G N -0.713 107.982 108.800 -0.175 0.000 2.418 404 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 404 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 404 G C 1.628 176.352 174.900 -0.293 0.000 1.158 404 G CA 0.781 45.522 45.100 -0.598 0.000 0.771 404 G HN 0.322 nan 8.290 nan 0.000 0.545 405 H N 0.912 119.927 119.070 -0.092 0.000 2.321 405 H HA 0.014 4.569 4.556 -0.000 0.000 0.300 405 H C 2.941 178.301 175.328 0.054 0.000 1.087 405 H CA 1.227 57.293 56.048 0.030 0.000 1.319 405 H CB -0.663 29.103 29.762 0.007 0.000 1.379 405 H HN 0.370 nan 8.280 nan 0.000 0.501 406 A N 0.788 123.732 122.820 0.207 0.000 2.125 406 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 406 A C 2.365 180.102 177.584 0.255 0.000 1.156 406 A CA 0.870 53.042 52.037 0.225 0.000 0.671 406 A CB -0.608 18.589 19.000 0.329 0.000 0.794 406 A HN 0.316 nan 8.150 nan 0.000 0.459 407 L N -2.085 119.236 121.223 0.163 0.000 2.607 407 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 407 L C 1.539 178.502 176.870 0.154 0.000 1.123 407 L CA 0.549 55.519 54.840 0.217 0.000 0.890 407 L CB 0.160 42.250 42.059 0.051 0.000 1.103 407 L HN 0.536 nan 8.230 nan 0.000 0.468 408 G N 0.235 109.096 108.800 0.101 0.000 2.184 408 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.206 408 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.206 408 G C 0.056 175.171 174.900 0.357 0.000 0.995 408 G CA -0.572 44.653 45.100 0.208 0.000 0.651 408 G HN 0.123 nan 8.290 nan 0.000 0.511 409 L N 1.253 122.573 121.223 0.161 0.000 2.326 409 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 409 L C 0.463 177.238 176.870 -0.158 0.000 1.092 409 L CA -0.699 54.121 54.840 -0.033 0.000 0.810 409 L CB 1.075 43.047 42.059 -0.145 0.000 1.153 409 L HN 0.119 nan 8.230 nan 0.000 0.439 410 D N 0.413 120.560 120.400 -0.421 0.000 2.539 410 D HA 0.207 4.847 4.640 -0.000 0.000 0.276 410 D C -0.344 175.826 176.300 -0.215 0.000 1.206 410 D CA -0.467 53.179 54.000 -0.590 0.000 1.081 410 D CB 0.683 41.010 40.800 -0.789 0.000 1.142 410 D HN 0.411 nan 8.370 nan 0.000 0.595 411 H N -0.538 118.471 119.070 -0.102 0.000 2.652 411 H HA 0.231 4.787 4.556 -0.000 0.000 0.349 411 H C 0.136 175.440 175.328 -0.039 0.000 1.099 411 H CA -0.231 55.799 56.048 -0.029 0.000 1.417 411 H CB 0.970 30.728 29.762 -0.008 0.000 1.457 411 H HN 0.015 nan 8.280 nan 0.000 0.568 412 S N 0.880 116.672 115.700 0.153 0.000 2.617 412 S HA 0.087 4.557 4.470 -0.000 0.000 0.283 412 S C 1.123 175.827 174.600 0.173 0.000 1.189 412 S CA -0.394 57.873 58.200 0.112 0.000 1.036 412 S CB 0.909 64.166 63.200 0.095 0.000 1.014 412 S HN 0.746 nan 8.310 nan 0.000 0.522 413 S N 1.948 117.723 115.700 0.125 0.000 2.548 413 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 413 S C 0.162 174.841 174.600 0.131 0.000 0.976 413 S CA -0.307 57.991 58.200 0.164 0.000 0.908 413 S CB -0.241 63.002 63.200 0.071 0.000 0.781 413 S HN 0.488 nan 8.310 nan 0.000 0.519 414 V N 4.029 123.950 119.914 0.011 0.000 2.372 414 V HA 0.238 4.358 4.120 -0.000 0.000 0.261 414 V C -1.495 174.313 176.094 -0.476 0.000 1.055 414 V CA -1.552 60.614 62.300 -0.223 0.000 0.930 414 V CB 0.630 32.244 31.823 -0.348 0.000 1.031 414 V HN 0.161 nan 8.190 nan 0.000 0.479 415 P HA -0.207 nan 4.420 nan 0.000 0.217 415 P C 1.280 178.119 177.300 -0.768 0.000 1.148 415 P CA 1.241 63.474 63.100 -1.444 0.000 0.834 415 P CB 0.213 31.436 31.700 -0.795 0.000 0.783 416 E N -1.143 118.787 120.200 -0.449 0.000 2.489 416 E HA 0.166 4.516 4.350 -0.000 0.000 0.193 416 E C 0.703 177.204 176.600 -0.164 0.000 1.057 416 E CA 0.021 56.287 56.400 -0.223 0.000 0.866 416 E CB -0.469 29.205 29.700 -0.044 0.000 0.916 416 E HN 0.084 nan 8.360 nan 0.000 0.500 417 A N 1.464 124.121 122.820 -0.272 0.000 2.322 417 A HA 0.274 4.593 4.320 -0.000 0.000 0.269 417 A C 0.967 178.577 177.584 0.043 0.000 1.094 417 A CA -0.540 51.428 52.037 -0.114 0.000 0.807 417 A CB 0.520 19.434 19.000 -0.143 0.000 1.047 417 A HN 0.194 nan 8.150 nan 0.000 0.487 418 L N 1.515 122.780 121.223 0.070 0.000 2.141 418 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 418 L C 1.648 178.671 176.870 0.255 0.000 1.094 418 L CA 1.846 56.748 54.840 0.104 0.000 0.763 418 L CB -0.401 41.673 42.059 0.025 0.000 0.908 418 L HN 0.645 nan 8.230 nan 0.000 0.437 419 M N -1.010 118.699 119.600 0.182 0.000 2.633 419 M HA 0.035 4.514 4.480 -0.000 0.000 0.226 419 M C -0.239 176.231 176.300 0.283 0.000 1.137 419 M CA -0.185 55.189 55.300 0.123 0.000 1.020 419 M CB -1.584 31.026 32.600 0.016 0.000 1.675 419 M HN 0.162 nan 8.290 nan 0.000 0.500 420 Y N 4.308 124.674 120.300 0.110 0.000 2.402 420 Y HA 0.190 4.739 4.550 -0.000 0.000 0.333 420 Y C -1.553 174.325 175.900 -0.036 0.000 1.076 420 Y CA -2.463 55.639 58.100 0.004 0.000 1.299 420 Y CB 0.644 39.075 38.460 -0.048 0.000 1.197 420 Y HN 0.075 nan 8.280 nan 0.000 0.517 421 P HA 0.016 nan 4.420 nan 0.000 0.235 421 P C -0.876 176.149 177.300 -0.458 0.000 1.720 421 P CA 0.511 63.205 63.100 -0.678 0.000 1.003 421 P CB -0.464 30.584 31.700 -1.085 0.000 1.968 422 M N 2.124 121.579 119.600 -0.242 0.000 2.325 422 M HA 0.257 4.737 4.480 -0.000 0.000 0.285 422 M C -1.941 174.380 176.300 0.035 0.000 1.119 422 M CA -1.078 54.185 55.300 -0.061 0.000 0.959 422 M CB 2.223 34.842 32.600 0.032 0.000 1.737 422 M HN -0.126 nan 8.290 nan 0.000 0.486 423 Y N 5.104 125.411 120.300 0.012 0.000 2.359 423 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 423 Y C -0.686 175.286 175.900 0.119 0.000 1.058 423 Y CA 0.407 58.559 58.100 0.086 0.000 1.244 423 Y CB 0.479 39.054 38.460 0.193 0.000 1.187 423 Y HN 0.640 nan 8.280 nan 0.000 0.510 424 R N 8.067 128.172 120.500 -0.659 0.000 2.518 424 R HA 0.155 4.495 4.340 -0.000 0.000 0.287 424 R C -2.319 173.695 176.300 -0.476 0.000 1.135 424 R CA -0.671 55.208 56.100 -0.368 0.000 0.967 424 R CB 0.260 30.476 30.300 -0.140 0.000 1.212 424 R HN 0.735 nan 8.270 nan 0.000 0.422 425 F N 3.370 123.081 119.950 -0.399 0.000 2.467 425 F HA 0.441 4.968 4.527 -0.000 0.000 0.362 425 F C -0.349 175.389 175.800 -0.103 0.000 1.090 425 F CA 0.719 58.595 58.000 -0.207 0.000 1.202 425 F CB 1.136 40.133 39.000 -0.005 0.000 1.113 425 F HN 0.479 nan 8.300 nan 0.000 0.541 426 T N 4.886 118.920 114.554 -0.866 0.000 2.868 426 T HA 0.335 4.684 4.350 -0.000 0.000 0.306 426 T C -0.742 173.539 174.700 -0.698 0.000 1.224 426 T CA -0.664 61.106 62.100 -0.550 0.000 1.012 426 T CB 1.178 69.874 68.868 -0.286 0.000 1.221 426 T HN 0.745 nan 8.240 nan 0.000 0.499 427 E N 0.509 120.493 120.200 -0.360 0.000 2.330 427 E HA 0.637 4.987 4.350 -0.000 0.000 0.256 427 E C 0.405 176.916 176.600 -0.148 0.000 1.146 427 E CA -0.288 55.977 56.400 -0.225 0.000 0.945 427 E CB 0.845 30.506 29.700 -0.065 0.000 1.182 427 E HN 1.122 nan 8.360 nan 0.000 0.480 428 G N 0.452 109.203 108.800 -0.081 0.000 2.712 428 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.683 428 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.683 428 G C -2.662 172.206 174.900 -0.053 0.000 1.320 428 G CA -1.273 43.791 45.100 -0.060 0.000 0.847 428 G HN 0.380 nan 8.290 nan 0.000 0.553 429 P HA 0.248 nan 4.420 nan 0.000 0.260 429 P C -1.594 175.658 177.300 -0.080 0.000 1.185 429 P CA -0.566 62.505 63.100 -0.049 0.000 0.763 429 P CB 0.439 32.105 31.700 -0.057 0.000 0.776 430 P HA -0.086 nan 4.420 nan 0.000 0.216 430 P C 0.056 177.256 177.300 -0.167 0.000 1.150 430 P CA 1.072 64.073 63.100 -0.165 0.000 0.837 430 P CB 0.125 31.666 31.700 -0.265 0.000 0.786 431 L N -0.227 120.878 121.223 -0.196 0.000 2.319 431 L HA 0.147 4.487 4.340 -0.000 0.000 0.280 431 L C 0.959 177.796 176.870 -0.054 0.000 1.099 431 L CA -0.406 54.328 54.840 -0.177 0.000 0.828 431 L CB 0.052 41.950 42.059 -0.269 0.000 1.150 431 L HN 0.205 nan 8.230 nan 0.000 0.442 432 H N 3.878 122.898 119.070 -0.083 0.000 2.495 432 H HA 0.174 4.730 4.556 -0.000 0.000 0.350 432 H C 0.472 175.786 175.328 -0.023 0.000 1.202 432 H CA -0.340 55.677 56.048 -0.051 0.000 1.322 432 H CB 1.519 31.256 29.762 -0.042 0.000 1.544 432 H HN 0.555 nan 8.280 nan 0.000 0.565 433 K N 1.074 121.363 120.400 -0.184 0.000 2.211 433 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 433 K C 1.252 177.970 176.600 0.198 0.000 1.047 433 K CA 1.916 58.205 56.287 0.003 0.000 0.935 433 K CB 0.039 32.481 32.500 -0.097 0.000 0.728 433 K HN 0.548 nan 8.250 nan 0.000 0.452 434 D N 1.080 121.746 120.400 0.443 0.000 2.183 434 D HA -0.137 4.502 4.640 -0.000 0.000 0.203 434 D C 1.388 177.790 176.300 0.170 0.000 0.969 434 D CA 1.105 55.234 54.000 0.215 0.000 0.842 434 D CB 0.163 41.010 40.800 0.079 0.000 0.957 434 D HN 0.083 nan 8.370 nan 0.000 0.484 435 D N -0.229 120.290 120.400 0.199 0.000 2.117 435 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 435 D C 2.306 178.772 176.300 0.277 0.000 0.982 435 D CA 0.749 54.891 54.000 0.236 0.000 0.828 435 D CB -0.130 40.776 40.800 0.176 0.000 0.967 435 D HN 0.188 nan 8.370 nan 0.000 0.464 436 V N 2.228 122.253 119.914 0.186 0.000 2.343 436 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 436 V C 2.107 178.314 176.094 0.188 0.000 1.051 436 V CA 1.416 63.823 62.300 0.179 0.000 1.036 436 V CB -0.539 31.342 31.823 0.097 0.000 0.654 436 V HN 0.131 nan 8.190 nan 0.000 0.451 437 N N 1.036 119.827 118.700 0.152 0.000 2.120 437 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 437 N C 1.924 177.530 175.510 0.160 0.000 1.024 437 N CA 1.723 54.852 53.050 0.133 0.000 0.852 437 N CB -0.708 37.834 38.487 0.092 0.000 1.003 437 N HN 0.537 nan 8.380 nan 0.000 0.424 438 G N 1.228 110.126 108.800 0.162 0.000 2.433 438 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.216 438 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.216 438 G C 1.583 176.616 174.900 0.221 0.000 1.186 438 G CA 0.408 45.601 45.100 0.156 0.000 0.779 438 G HN 0.258 nan 8.290 nan 0.000 0.543 439 I N 0.401 121.142 120.570 0.284 0.000 2.394 439 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 439 I C 2.699 179.011 176.117 0.325 0.000 1.136 439 I CA 0.857 62.354 61.300 0.328 0.000 1.425 439 I CB -0.128 38.162 38.000 0.484 0.000 1.079 439 I HN 0.024 nan 8.210 nan 0.000 0.425 440 R N -1.223 119.437 120.500 0.266 0.000 2.148 440 R HA -0.165 4.175 4.340 -0.000 0.000 0.223 440 R C 2.212 178.609 176.300 0.161 0.000 1.088 440 R CA 1.046 57.270 56.100 0.207 0.000 0.985 440 R CB -0.468 29.933 30.300 0.168 0.000 0.880 440 R HN 0.487 nan 8.270 nan 0.000 0.451 441 H N 0.713 119.826 119.070 0.071 0.000 2.387 441 H HA -0.052 4.503 4.556 -0.000 0.000 0.299 441 H C 1.673 176.980 175.328 -0.036 0.000 1.090 441 H CA 1.587 57.648 56.048 0.022 0.000 1.332 441 H CB 0.020 29.792 29.762 0.016 0.000 1.386 441 H HN 0.075 nan 8.280 nan 0.000 0.516 442 L N -1.215 119.925 121.223 -0.138 0.000 2.102 442 L HA 0.039 4.379 4.340 -0.000 0.000 0.202 442 L C 0.379 176.917 176.870 -0.554 0.000 1.076 442 L CA 0.413 54.981 54.840 -0.454 0.000 0.761 442 L CB -0.108 41.602 42.059 -0.582 0.000 0.921 442 L HN 0.205 nan 8.230 nan 0.000 0.444 443 Y N 0.000 120.313 120.300 0.022 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 443 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758