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 1ovb_1_A DATA FIRST_RESID 94 DATA SEQUENCE SYYAVAVVKK GTDFMIKDLR GKTScHTGLG RSAGWNIPIG TLIHREGIES DATA SEQUENCE GSVEQAVAKF FSAScVPGAT XXIEQKLcRQ cKKcXXLRNA PYSGYSGAFQ DATA SEQUENCE cLKDGKGDVA FVKHTTVQEN APEEKXXDEY ELLcLDGSRQ PVDSYKTcNW DATA SEQUENCE ARVAA 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.577 174.600 -0.038 0.000 1.055 94 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 94 S CB 0.000 63.090 63.200 -0.184 0.000 0.593 95 Y N 0.396 120.602 120.300 -0.156 0.000 2.659 95 Y HA 0.874 5.423 4.550 -0.001 0.000 0.333 95 Y C -1.251 174.355 175.900 -0.491 0.000 1.064 95 Y CA -1.398 56.631 58.100 -0.118 0.000 1.141 95 Y CB 0.360 38.933 38.460 0.188 0.000 1.316 95 Y HN 0.537 nan 8.280 nan 0.000 0.509 96 Y N 0.719 120.758 120.300 -0.435 0.000 2.360 96 Y HA 0.670 5.219 4.550 -0.001 0.000 0.337 96 Y C 0.184 176.174 175.900 0.149 0.000 1.039 96 Y CA -1.095 56.915 58.100 -0.150 0.000 1.109 96 Y CB 1.776 40.106 38.460 -0.217 0.000 1.201 96 Y HN 0.889 nan 8.280 nan 0.000 0.458 97 A N 3.182 126.201 122.820 0.330 0.000 2.362 97 A HA 0.612 4.932 4.320 -0.001 0.000 0.276 97 A C -0.482 177.254 177.584 0.253 0.000 1.153 97 A CA -0.383 51.833 52.037 0.299 0.000 0.813 97 A CB -0.317 18.848 19.000 0.275 0.000 1.081 97 A HN 0.743 nan 8.150 nan 0.000 0.507 98 V N -0.475 119.529 119.914 0.150 0.000 2.962 98 V HA 0.926 5.046 4.120 -0.001 0.000 0.313 98 V C -0.102 175.921 176.094 -0.118 0.000 1.099 98 V CA -0.480 61.865 62.300 0.074 0.000 0.971 98 V CB 1.577 33.463 31.823 0.105 0.000 1.028 98 V HN 1.594 nan 8.190 nan 0.000 0.430 99 A N 3.375 126.076 122.820 -0.198 0.000 2.267 99 A HA 0.819 5.138 4.320 -0.001 0.000 0.315 99 A C -0.569 176.904 177.584 -0.186 0.000 1.297 99 A CA -0.588 51.215 52.037 -0.390 0.000 0.865 99 A CB 1.005 19.668 19.000 -0.561 0.000 1.165 99 A HN 1.281 nan 8.150 nan 0.000 0.513 100 V N 3.727 123.529 119.914 -0.186 0.000 2.435 100 V HA 0.607 4.727 4.120 -0.001 0.000 0.290 100 V C 0.067 176.153 176.094 -0.013 0.000 1.030 100 V CA -0.377 61.899 62.300 -0.041 0.000 0.881 100 V CB 1.263 33.088 31.823 0.003 0.000 0.983 100 V HN 0.930 nan 8.190 nan 0.000 0.445 101 V N 1.787 121.741 119.914 0.067 0.000 2.962 101 V HA 0.637 4.756 4.120 -0.001 0.000 0.313 101 V C -0.356 175.799 176.094 0.103 0.000 1.099 101 V CA -1.337 60.976 62.300 0.022 0.000 0.971 101 V CB 1.948 33.666 31.823 -0.175 0.000 1.028 101 V HN 0.705 nan 8.190 nan 0.000 0.430 102 K N 2.151 122.541 120.400 -0.017 0.000 2.448 102 K HA 0.235 4.555 4.320 -0.001 0.000 0.278 102 K C -0.020 176.458 176.600 -0.203 0.000 1.009 102 K CA -0.268 55.873 56.287 -0.243 0.000 0.995 102 K CB 0.578 32.936 32.500 -0.237 0.000 0.917 102 K HN 0.634 nan 8.250 nan 0.000 0.481 103 K N 0.441 120.707 120.400 -0.224 0.000 2.485 103 K HA -0.035 4.284 4.320 -0.001 0.000 0.277 103 K C 1.030 177.550 176.600 -0.134 0.000 0.990 103 K CA 1.022 57.220 56.287 -0.149 0.000 0.994 103 K CB 0.447 32.870 32.500 -0.128 0.000 0.906 103 K HN 0.969 nan 8.250 nan 0.000 0.488 104 G N 1.432 110.170 108.800 -0.103 0.000 2.176 104 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.232 104 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.232 104 G C 0.283 175.148 174.900 -0.058 0.000 0.986 104 G CA 0.406 45.463 45.100 -0.072 0.000 0.643 104 G HN 0.714 nan 8.290 nan 0.000 0.522 105 T N -2.486 112.013 114.554 -0.092 0.000 2.927 105 T HA 0.708 5.058 4.350 -0.001 0.000 0.281 105 T C 0.133 174.747 174.700 -0.143 0.000 0.998 105 T CA 0.189 62.247 62.100 -0.071 0.000 1.019 105 T CB 2.404 71.208 68.868 -0.107 0.000 1.061 105 T HN -0.055 nan 8.240 nan 0.000 0.518 106 D N -0.685 119.665 120.400 -0.083 0.000 2.497 106 D HA 0.136 4.776 4.640 -0.001 0.000 0.256 106 D C 0.052 176.361 176.300 0.015 0.000 1.273 106 D CA -0.121 53.851 54.000 -0.046 0.000 0.812 106 D CB 0.383 41.194 40.800 0.018 0.000 1.190 106 D HN 0.650 nan 8.370 nan 0.000 0.524 107 F N 1.686 121.654 119.950 0.031 0.000 2.607 107 F HA 0.280 4.806 4.527 -0.001 0.000 0.374 107 F C 0.357 176.196 175.800 0.065 0.000 1.104 107 F CA -0.209 57.820 58.000 0.048 0.000 1.296 107 F CB 0.336 39.368 39.000 0.053 0.000 1.085 107 F HN -0.349 nan 8.300 nan 0.000 0.584 108 M N 4.732 124.480 119.600 0.247 0.000 2.840 108 M HA 0.323 4.802 4.480 -0.001 0.000 0.283 108 M C 1.358 177.825 176.300 0.278 0.000 1.136 108 M CA -0.893 54.514 55.300 0.179 0.000 0.857 108 M CB 1.043 33.712 32.600 0.116 0.000 1.644 108 M HN 0.909 nan 8.290 nan 0.000 0.520 109 I N 1.136 121.843 120.570 0.228 0.000 2.500 109 I HA -0.225 3.944 4.170 -0.001 0.000 0.252 109 I C 2.002 178.259 176.117 0.234 0.000 1.142 109 I CA 1.181 62.648 61.300 0.279 0.000 1.451 109 I CB -0.067 38.058 38.000 0.208 0.000 1.093 109 I HN 0.691 nan 8.210 nan 0.000 0.430 110 K N -0.176 120.320 120.400 0.160 0.000 2.280 110 K HA -0.149 4.170 4.320 -0.001 0.000 0.202 110 K C 0.488 177.177 176.600 0.148 0.000 1.047 110 K CA 1.451 57.816 56.287 0.130 0.000 0.942 110 K CB -0.244 32.306 32.500 0.084 0.000 0.739 110 K HN 0.306 nan 8.250 nan 0.000 0.457 111 D N 0.759 121.272 120.400 0.188 0.000 2.427 111 D HA 0.098 4.738 4.640 -0.001 0.000 0.224 111 D C 1.118 177.480 176.300 0.104 0.000 1.157 111 D CA 0.023 54.112 54.000 0.148 0.000 0.828 111 D CB 0.418 41.336 40.800 0.197 0.000 0.974 111 D HN 0.215 nan 8.370 nan 0.000 0.498 112 L N 0.063 121.379 121.223 0.156 0.000 2.341 112 L HA 0.057 4.396 4.340 -0.001 0.000 0.214 112 L C 1.452 178.183 176.870 -0.231 0.000 1.115 112 L CA 0.111 55.032 54.840 0.135 0.000 0.820 112 L CB 0.159 42.500 42.059 0.469 0.000 0.944 112 L HN -0.106 nan 8.230 nan 0.000 0.452 113 R N 0.524 120.758 120.500 -0.444 0.000 2.538 113 R HA 0.085 4.424 4.340 -0.001 0.000 0.282 113 R C 0.991 176.963 176.300 -0.546 0.000 1.009 113 R CA 1.012 56.522 56.100 -0.983 0.000 1.063 113 R CB 0.238 30.160 30.300 -0.630 0.000 0.945 113 R HN 0.293 nan 8.270 nan 0.000 0.414 114 G N 2.906 111.379 108.800 -0.546 0.000 2.184 114 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.264 114 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.264 114 G C -0.178 174.651 174.900 -0.117 0.000 0.975 114 G CA 0.336 45.295 45.100 -0.235 0.000 0.642 114 G HN 0.537 nan 8.290 nan 0.000 0.536 115 K N 1.181 121.533 120.400 -0.081 0.000 2.138 115 K HA 0.537 4.856 4.320 -0.001 0.000 0.251 115 K C 1.048 177.746 176.600 0.163 0.000 1.015 115 K CA 0.412 56.671 56.287 -0.047 0.000 0.917 115 K CB 0.330 32.700 32.500 -0.215 0.000 1.021 115 K HN 0.532 nan 8.250 nan 0.000 0.485 116 T N -2.194 112.371 114.554 0.017 0.000 2.922 116 T HA 0.499 4.848 4.350 -0.001 0.000 0.285 116 T C 0.188 174.796 174.700 -0.153 0.000 1.005 116 T CA -0.765 61.324 62.100 -0.018 0.000 1.061 116 T CB 0.890 69.752 68.868 -0.010 0.000 1.007 116 T HN 0.504 nan 8.240 nan 0.000 0.502 117 S N -0.065 115.491 115.700 -0.240 0.000 2.595 117 S HA 0.674 5.143 4.470 -0.001 0.000 0.281 117 S C -0.951 173.558 174.600 -0.152 0.000 1.117 117 S CA -1.034 56.972 58.200 -0.322 0.000 0.873 117 S CB 0.856 63.656 63.200 -0.668 0.000 1.108 117 S HN 0.993 nan 8.310 nan 0.000 0.477 118 c N 2.861 121.327 118.600 -0.224 0.000 2.369 118 c HA 0.702 5.271 4.570 -0.001 0.000 0.322 118 c C -0.291 173.693 174.090 -0.177 0.000 1.258 118 c CA -0.521 55.730 56.329 -0.130 0.000 1.487 118 c CB -0.220 42.173 42.510 -0.193 0.000 2.165 118 c HN 0.906 nan 8.230 nan 0.000 0.483 119 H N 0.907 120.046 119.070 0.114 0.000 2.679 119 H HA 0.276 4.831 4.556 -0.001 0.000 0.367 119 H C 0.952 176.323 175.328 0.071 0.000 1.162 119 H CA -0.027 56.117 56.048 0.160 0.000 1.181 119 H CB 2.057 31.944 29.762 0.209 0.000 1.693 119 H HN 0.704 nan 8.280 nan 0.000 0.538 120 T N -0.151 114.495 114.554 0.155 0.000 2.788 120 T HA 0.121 4.471 4.350 -0.001 0.000 0.268 120 T C 0.985 175.680 174.700 -0.007 0.000 1.044 120 T CA 0.792 62.888 62.100 -0.008 0.000 1.139 120 T CB 0.109 68.873 68.868 -0.174 0.000 0.867 120 T HN 0.829 nan 8.240 nan 0.000 0.454 121 G N 0.272 109.101 108.800 0.050 0.000 2.340 121 G HA2 0.391 4.350 3.960 -0.001 0.000 0.300 121 G HA3 0.391 4.350 3.960 -0.001 0.000 0.300 121 G C -1.685 173.178 174.900 -0.063 0.000 1.488 121 G CA -0.793 44.294 45.100 -0.021 0.000 0.878 121 G HN 0.434 nan 8.290 nan 0.000 0.618 122 L N 1.673 122.758 121.223 -0.230 0.000 2.654 122 L HA 0.438 4.778 4.340 -0.001 0.000 0.271 122 L C 1.574 178.314 176.870 -0.217 0.000 1.169 122 L CA 2.601 57.169 54.840 -0.453 0.000 0.947 122 L CB 0.182 41.923 42.059 -0.529 0.000 1.232 122 L HN 2.304 nan 8.230 nan 0.000 0.486 123 G N 3.379 112.134 108.800 -0.076 0.000 2.195 123 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.224 123 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.224 123 G C 0.737 175.702 174.900 0.108 0.000 0.990 123 G CA 0.154 45.285 45.100 0.052 0.000 0.639 123 G HN 0.626 nan 8.290 nan 0.000 0.514 124 R N 0.460 121.026 120.500 0.110 0.000 2.652 124 R HA 0.648 4.988 4.340 -0.001 0.000 0.272 124 R C 1.382 177.795 176.300 0.187 0.000 1.162 124 R CA 0.177 56.350 56.100 0.122 0.000 1.199 124 R CB 0.363 30.699 30.300 0.060 0.000 1.166 124 R HN 0.126 nan 8.270 nan 0.000 0.597 125 S N 0.285 116.124 115.700 0.232 0.000 2.398 125 S HA -0.018 4.451 4.470 -0.001 0.000 0.220 125 S C 1.643 176.396 174.600 0.256 0.000 1.046 125 S CA 0.834 59.172 58.200 0.230 0.000 0.953 125 S CB 0.081 63.418 63.200 0.229 0.000 0.856 125 S HN 0.711 nan 8.310 nan 0.000 0.506 126 A N 0.870 123.912 122.820 0.369 0.000 2.235 126 A HA 0.375 4.694 4.320 -0.001 0.000 0.208 126 A C 1.784 179.529 177.584 0.268 0.000 1.172 126 A CA 1.064 53.302 52.037 0.334 0.000 0.786 126 A CB -0.588 18.672 19.000 0.433 0.000 0.804 126 A HN 0.497 nan 8.150 nan 0.000 0.479 127 G N -2.091 106.861 108.800 0.253 0.000 2.645 127 G HA2 0.060 4.019 3.960 -0.001 0.000 0.207 127 G HA3 0.060 4.019 3.960 -0.001 0.000 0.207 127 G C 1.310 176.436 174.900 0.376 0.000 1.145 127 G CA 0.691 45.955 45.100 0.273 0.000 0.831 127 G HN 0.534 nan 8.290 nan 0.000 0.563 128 W N 0.223 121.557 121.300 0.057 0.000 3.638 128 W HA 0.121 4.780 4.660 -0.001 0.000 0.226 128 W C 1.805 178.317 176.519 -0.011 0.000 1.065 128 W CA 0.113 57.446 57.345 -0.020 0.000 1.751 128 W CB 0.221 29.646 29.460 -0.058 0.000 0.873 128 W HN 0.085 nan 8.180 nan 0.000 0.786 129 N N 1.638 120.452 118.700 0.190 0.000 2.018 129 N HA -0.209 4.531 4.740 -0.001 0.000 0.196 129 N C 1.644 177.185 175.510 0.052 0.000 1.043 129 N CA 2.804 55.917 53.050 0.106 0.000 0.856 129 N CB -0.906 37.659 38.487 0.130 0.000 1.042 129 N HN 0.171 nan 8.380 nan 0.000 0.423 130 I N 0.758 121.385 120.570 0.096 0.000 2.235 130 I HA -0.102 4.067 4.170 -0.001 0.000 0.241 130 I C -0.853 175.412 176.117 0.246 0.000 1.085 130 I CA 0.721 62.114 61.300 0.156 0.000 1.378 130 I CB -1.091 37.030 38.000 0.201 0.000 1.076 130 I HN 0.164 nan 8.210 nan 0.000 0.415 131 P HA -0.150 nan 4.420 nan 0.000 0.217 131 P C 1.729 179.116 177.300 0.145 0.000 1.150 131 P CA 1.519 64.754 63.100 0.224 0.000 0.832 131 P CB -0.018 31.214 31.700 -0.780 0.000 0.787 132 I N -0.079 120.386 120.570 -0.175 0.000 2.617 132 I HA -0.014 4.155 4.170 -0.001 0.000 0.256 132 I C 2.549 178.565 176.117 -0.169 0.000 1.167 132 I CA 1.112 62.225 61.300 -0.313 0.000 1.469 132 I CB -2.020 35.543 38.000 -0.728 0.000 1.098 132 I HN -0.009 nan 8.210 nan 0.000 0.436 133 G N -0.168 108.590 108.800 -0.070 0.000 2.396 133 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.214 133 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.214 133 G C 1.644 176.553 174.900 0.015 0.000 1.166 133 G CA 0.951 46.034 45.100 -0.028 0.000 0.793 133 G HN 0.279 nan 8.290 nan 0.000 0.533 134 T N 1.682 116.274 114.554 0.064 0.000 2.635 134 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 134 T C 2.411 177.101 174.700 -0.016 0.000 1.040 134 T CA 1.121 63.233 62.100 0.021 0.000 1.156 134 T CB -0.296 68.585 68.868 0.023 0.000 0.863 134 T HN 0.123 nan 8.240 nan 0.000 0.430 135 L N 0.105 121.336 121.223 0.013 0.000 2.083 135 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 135 L C 2.456 179.222 176.870 -0.174 0.000 1.083 135 L CA 1.113 55.897 54.840 -0.092 0.000 0.752 135 L CB -0.494 41.484 42.059 -0.135 0.000 0.899 135 L HN 0.274 nan 8.230 nan 0.000 0.433 136 I N -0.887 119.600 120.570 -0.138 0.000 2.454 136 I HA -0.297 3.873 4.170 -0.001 0.000 0.254 136 I C 2.420 178.508 176.117 -0.048 0.000 1.156 136 I CA 1.075 62.305 61.300 -0.117 0.000 1.433 136 I CB -0.241 37.704 38.000 -0.092 0.000 1.082 136 I HN 0.411 nan 8.210 nan 0.000 0.432 137 H N 1.694 120.700 119.070 -0.107 0.000 2.740 137 H HA 0.119 4.674 4.556 -0.001 0.000 0.265 137 H C 1.718 176.994 175.328 -0.087 0.000 0.978 137 H CA 0.065 56.063 56.048 -0.083 0.000 1.198 137 H CB 0.378 30.100 29.762 -0.067 0.000 1.467 137 H HN 0.335 nan 8.280 nan 0.000 0.511 138 R N 0.891 121.338 120.500 -0.088 0.000 2.297 138 R HA 0.171 4.511 4.340 -0.001 0.000 0.197 138 R C -0.528 175.675 176.300 -0.162 0.000 0.943 138 R CA 0.272 56.275 56.100 -0.162 0.000 1.038 138 R CB 0.542 30.794 30.300 -0.080 0.000 0.957 138 R HN 0.200 nan 8.270 nan 0.000 0.484 139 E N 0.007 120.209 120.200 0.004 0.000 2.846 139 E HA 0.257 4.606 4.350 -0.001 0.000 0.363 139 E C -0.818 175.797 176.600 0.024 0.000 0.933 139 E CA -0.128 56.282 56.400 0.017 0.000 0.766 139 E CB 1.356 31.072 29.700 0.027 0.000 1.404 139 E HN 0.237 nan 8.360 nan 0.000 0.408 140 G N 1.702 110.514 108.800 0.019 0.000 3.078 140 G HA2 0.396 4.355 3.960 -0.001 0.000 0.131 140 G HA3 0.396 4.355 3.960 -0.001 0.000 0.131 140 G C -0.181 174.729 174.900 0.017 0.000 1.219 140 G CA -0.051 45.063 45.100 0.023 0.000 1.319 140 G HN 0.357 nan 8.290 nan 0.000 0.653 141 I N 0.171 120.750 120.570 0.016 0.000 5.606 141 I HA -0.126 4.044 4.170 -0.001 0.000 0.126 141 I C 0.773 176.897 176.117 0.011 0.000 1.815 141 I CA 0.987 62.295 61.300 0.012 0.000 2.037 141 I CB -1.552 36.454 38.000 0.009 0.000 3.365 141 I HN 0.660 nan 8.210 nan 0.000 0.169 142 E N 0.254 120.462 120.200 0.013 0.000 2.476 142 E HA 0.352 4.701 4.350 -0.001 0.000 0.196 142 E C 0.019 176.626 176.600 0.013 0.000 1.029 142 E CA 0.468 56.875 56.400 0.012 0.000 0.896 142 E CB 0.409 30.116 29.700 0.012 0.000 1.012 142 E HN 0.340 nan 8.360 nan 0.000 0.475 143 S N -0.861 114.848 115.700 0.015 0.000 2.797 143 S HA 0.072 4.541 4.470 -0.001 0.000 0.306 143 S C -0.210 174.404 174.600 0.023 0.000 0.458 143 S CA -0.203 58.008 58.200 0.018 0.000 0.571 143 S CB -0.399 62.812 63.200 0.019 0.000 0.861 143 S HN 0.307 nan 8.310 nan 0.000 0.648 144 G N 2.972 111.786 108.800 0.024 0.000 2.576 144 G HA2 0.288 4.247 3.960 -0.001 0.000 0.291 144 G HA3 0.288 4.247 3.960 -0.001 0.000 0.291 144 G C 0.230 175.156 174.900 0.043 0.000 0.782 144 G CA 0.029 45.147 45.100 0.031 0.000 1.886 144 G HN 0.730 nan 8.290 nan 0.000 0.493 145 S N 2.316 118.043 115.700 0.045 0.000 3.036 145 S HA 0.152 4.621 4.470 -0.001 0.000 0.301 145 S C 1.528 176.178 174.600 0.084 0.000 1.205 145 S CA -0.842 57.396 58.200 0.064 0.000 0.999 145 S CB 1.541 64.775 63.200 0.057 0.000 1.337 145 S HN 0.306 nan 8.310 nan 0.000 0.515 146 V N 2.620 122.604 119.914 0.116 0.000 2.407 146 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 146 V C 2.444 178.693 176.094 0.258 0.000 1.055 146 V CA 1.735 64.131 62.300 0.161 0.000 1.049 146 V CB -0.527 31.432 31.823 0.227 0.000 0.662 146 V HN 0.717 nan 8.190 nan 0.000 0.455 147 E N -0.493 119.882 120.200 0.292 0.000 2.106 147 E HA -0.262 4.087 4.350 -0.001 0.000 0.192 147 E C 2.301 179.041 176.600 0.232 0.000 0.984 147 E CA 1.239 57.843 56.400 0.341 0.000 0.806 147 E CB -0.010 29.776 29.700 0.144 0.000 0.750 147 E HN 0.648 nan 8.360 nan 0.000 0.458 148 Q N -0.006 119.883 119.800 0.149 0.000 1.990 148 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 148 Q C 2.100 178.168 176.000 0.114 0.000 0.980 148 Q CA 1.535 57.406 55.803 0.113 0.000 0.832 148 Q CB -0.179 28.605 28.738 0.077 0.000 0.897 148 Q HN 0.267 nan 8.270 nan 0.000 0.427 149 A N -0.294 122.581 122.820 0.090 0.000 2.032 149 A HA -0.146 4.173 4.320 -0.001 0.000 0.221 149 A C 2.070 179.703 177.584 0.082 0.000 1.165 149 A CA 1.576 53.650 52.037 0.060 0.000 0.645 149 A CB -0.442 18.564 19.000 0.010 0.000 0.807 149 A HN 0.331 nan 8.150 nan 0.000 0.453 150 V N -0.978 119.007 119.914 0.119 0.000 2.599 150 V HA -0.049 4.070 4.120 -0.001 0.000 0.245 150 V C 2.892 179.170 176.094 0.307 0.000 1.046 150 V CA 1.390 63.794 62.300 0.173 0.000 1.065 150 V CB -0.784 31.108 31.823 0.115 0.000 0.703 150 V HN 0.567 nan 8.190 nan 0.000 0.464 151 A N -0.259 122.715 122.820 0.256 0.000 2.015 151 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 151 A C 2.195 179.883 177.584 0.174 0.000 1.163 151 A CA 1.303 53.475 52.037 0.225 0.000 0.646 151 A CB -0.343 18.758 19.000 0.167 0.000 0.806 151 A HN 0.488 nan 8.150 nan 0.000 0.448 152 K N -2.088 118.404 120.400 0.153 0.000 2.365 152 K HA -0.017 4.302 4.320 -0.001 0.000 0.199 152 K C 1.311 177.978 176.600 0.112 0.000 1.045 152 K CA 1.135 57.490 56.287 0.114 0.000 0.962 152 K CB -0.102 32.458 32.500 0.100 0.000 0.759 152 K HN 0.608 nan 8.250 nan 0.000 0.469 153 F N -0.163 119.765 119.950 -0.037 0.000 2.537 153 F HA 0.231 4.758 4.527 -0.001 0.000 0.277 153 F C 0.207 175.823 175.800 -0.307 0.000 1.013 153 F CA -0.365 57.520 58.000 -0.191 0.000 1.332 153 F CB 0.455 39.288 39.000 -0.278 0.000 1.108 153 F HN -0.291 nan 8.300 nan 0.000 0.679 154 F N 0.933 120.894 119.950 0.018 0.000 2.378 154 F HA 0.279 4.805 4.527 -0.001 0.000 0.325 154 F C 1.828 177.614 175.800 -0.024 0.000 1.097 154 F CA -0.038 57.923 58.000 -0.064 0.000 1.079 154 F CB 0.960 40.029 39.000 0.114 0.000 1.240 154 F HN -0.079 nan 8.300 nan 0.000 0.519 155 S N 0.840 116.641 115.700 0.169 0.000 2.344 155 S HA 0.230 4.700 4.470 -0.001 0.000 0.217 155 S C 0.552 175.230 174.600 0.130 0.000 1.033 155 S CA 0.684 58.940 58.200 0.094 0.000 1.017 155 S CB -0.392 62.837 63.200 0.048 0.000 0.941 155 S HN 0.736 nan 8.310 nan 0.000 0.430 156 A N 0.203 123.108 122.820 0.143 0.000 2.520 156 A HA 0.758 5.078 4.320 -0.001 0.000 0.298 156 A C -0.601 177.052 177.584 0.116 0.000 1.051 156 A CA -0.631 51.478 52.037 0.120 0.000 0.690 156 A CB 1.781 20.828 19.000 0.078 0.000 1.281 156 A HN 0.250 nan 8.150 nan 0.000 0.402 157 S N -0.525 115.252 115.700 0.129 0.000 2.634 157 S HA 0.632 5.101 4.470 -0.001 0.000 0.296 157 S C -0.958 173.722 174.600 0.135 0.000 1.104 157 S CA -0.489 57.792 58.200 0.135 0.000 0.920 157 S CB 1.667 64.993 63.200 0.210 0.000 1.111 157 S HN 1.206 nan 8.310 nan 0.000 0.493 158 c N 2.622 121.317 118.600 0.159 0.000 2.264 158 c HA 0.765 5.334 4.570 -0.001 0.000 0.324 158 c C -0.662 173.546 174.090 0.196 0.000 1.267 158 c CA -0.159 56.268 56.329 0.164 0.000 1.618 158 c CB -1.194 41.424 42.510 0.180 0.000 2.278 158 c HN 0.610 nan 8.230 nan 0.000 0.499 159 V N 8.773 128.742 119.914 0.092 0.000 2.383 159 V HA 0.289 4.408 4.120 -0.001 0.000 0.264 159 V C -2.250 173.801 176.094 -0.072 0.000 1.001 159 V CA -1.175 61.121 62.300 -0.006 0.000 0.828 159 V CB 0.958 32.661 31.823 -0.200 0.000 1.069 159 V HN 0.744 nan 8.190 nan 0.000 0.451 160 P HA 0.252 nan 4.420 nan 0.000 0.262 160 P C 1.113 178.349 177.300 -0.106 0.000 1.182 160 P CA 1.511 64.587 63.100 -0.040 0.000 0.761 160 P CB 0.699 32.395 31.700 -0.007 0.000 0.795 161 G N 1.628 110.359 108.800 -0.114 0.000 2.201 161 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.212 161 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.212 161 G C 0.352 175.137 174.900 -0.191 0.000 0.994 161 G CA -0.087 44.927 45.100 -0.143 0.000 0.644 161 G HN 0.822 nan 8.290 nan 0.000 0.508 162 A N 0.892 123.586 122.820 -0.211 0.000 2.425 162 A HA 0.693 5.012 4.320 -0.001 0.000 0.249 162 A C 1.000 178.496 177.584 -0.147 0.000 1.084 162 A CA 1.343 53.232 52.037 -0.246 0.000 0.781 162 A CB 0.218 19.081 19.000 -0.227 0.000 1.019 162 A HN 1.687 nan 8.150 nan 0.000 0.490 167 E N 2.718 122.919 120.200 0.001 0.000 2.102 167 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 167 E C -0.387 176.229 176.600 0.027 0.000 0.894 167 E CA -0.273 56.145 56.400 0.029 0.000 0.746 167 E CB 1.903 31.640 29.700 0.062 0.000 1.129 167 E HN 0.317 nan 8.360 nan 0.000 0.416 168 Q N 1.462 121.279 119.800 0.028 0.000 2.403 168 Q HA 0.030 4.369 4.340 -0.001 0.000 0.203 168 Q C 1.554 177.577 176.000 0.038 0.000 0.932 168 Q CA 0.538 56.354 55.803 0.023 0.000 0.945 168 Q CB 0.226 28.975 28.738 0.017 0.000 1.045 168 Q HN 0.244 nan 8.270 nan 0.000 0.511 169 K N -0.283 120.151 120.400 0.055 0.000 2.147 169 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 169 K C 1.114 177.770 176.600 0.092 0.000 1.049 169 K CA 0.827 57.160 56.287 0.077 0.000 0.936 169 K CB 0.050 32.608 32.500 0.098 0.000 0.722 169 K HN 0.221 nan 8.250 nan 0.000 0.446 170 L N -0.269 121.004 121.223 0.084 0.000 2.622 170 L HA -0.102 4.237 4.340 -0.001 0.000 0.233 170 L C 0.859 177.764 176.870 0.058 0.000 1.156 170 L CA 0.267 55.158 54.840 0.085 0.000 0.866 170 L CB 0.043 42.121 42.059 0.032 0.000 0.980 170 L HN 0.288 nan 8.230 nan 0.000 0.448 171 c N -1.507 117.123 118.600 0.050 0.000 3.115 171 c HA 0.163 4.732 4.570 -0.001 0.000 0.277 171 c C 2.213 176.336 174.090 0.055 0.000 1.460 171 c CA -0.493 55.861 56.329 0.040 0.000 1.789 171 c CB -0.148 42.370 42.510 0.013 0.000 2.674 171 c HN 0.418 nan 8.230 nan 0.000 0.582 172 R N 0.527 121.069 120.500 0.069 0.000 2.237 172 R HA 0.134 4.473 4.340 -0.001 0.000 0.195 172 R C 1.830 178.173 176.300 0.072 0.000 0.956 172 R CA 1.135 57.271 56.100 0.061 0.000 1.029 172 R CB 0.015 30.352 30.300 0.062 0.000 0.972 172 R HN 0.278 nan 8.270 nan 0.000 0.493 173 Q N -0.516 119.342 119.800 0.097 0.000 2.319 173 Q HA 0.166 4.505 4.340 -0.001 0.000 0.202 173 Q C -0.252 175.883 176.000 0.226 0.000 0.896 173 Q CA 0.065 55.943 55.803 0.125 0.000 0.942 173 Q CB 0.458 29.253 28.738 0.095 0.000 1.083 173 Q HN 0.222 nan 8.270 nan 0.000 0.510 174 c N 2.152 120.869 118.600 0.194 0.000 2.632 174 c HA 0.111 4.680 4.570 -0.001 0.000 0.415 174 c C 1.779 175.854 174.090 -0.025 0.000 1.332 174 c CA -0.417 56.047 56.329 0.225 0.000 1.874 174 c CB -0.025 42.547 42.510 0.103 0.000 2.596 174 c HN 0.381 nan 8.230 nan 0.000 0.590 175 K N 2.288 122.393 120.400 -0.492 0.000 2.668 175 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 175 K C 1.296 177.647 176.600 -0.414 0.000 1.016 175 K CA 0.956 56.867 56.287 -0.627 0.000 1.131 175 K CB -0.210 31.501 32.500 -1.314 0.000 0.891 175 K HN 0.903 nan 8.250 nan 0.000 0.499 176 K N -3.458 116.914 120.400 -0.047 0.000 2.026 176 K HA 0.029 4.348 4.320 -0.001 0.000 0.125 176 K C -0.099 176.481 176.600 -0.034 0.000 2.119 176 K CA -0.351 55.900 56.287 -0.060 0.000 1.133 176 K CB -0.442 32.019 32.500 -0.066 0.000 2.262 176 K HN 0.049 nan 8.250 nan 0.000 0.449 181 R N 0.832 121.306 120.500 -0.044 0.000 2.237 181 R HA -0.025 4.314 4.340 -0.001 0.000 0.219 181 R C 0.115 176.392 176.300 -0.038 0.000 1.080 181 R CA 0.663 56.733 56.100 -0.049 0.000 0.995 181 R CB -0.516 29.752 30.300 -0.053 0.000 0.875 181 R HN 0.594 nan 8.270 nan 0.000 0.462 182 N N -0.130 118.552 118.700 -0.030 0.000 2.410 182 N HA 0.449 5.189 4.740 -0.001 0.000 0.287 182 N C -1.707 173.791 175.510 -0.019 0.000 1.044 182 N CA -0.223 52.814 53.050 -0.022 0.000 0.881 182 N CB 1.805 40.279 38.487 -0.021 0.000 1.405 182 N HN 0.060 nan 8.380 nan 0.000 0.490 183 A N 3.508 126.321 122.820 -0.011 0.000 2.522 183 A HA 0.500 4.819 4.320 -0.001 0.000 0.291 183 A C -2.383 175.196 177.584 -0.008 0.000 1.039 183 A CA -0.858 51.165 52.037 -0.022 0.000 0.643 183 A CB 0.326 19.311 19.000 -0.025 0.000 1.310 183 A HN 0.464 nan 8.150 nan 0.000 0.436 184 P HA -0.102 nan 4.420 nan 0.000 0.221 184 P C 0.443 177.828 177.300 0.142 0.000 1.145 184 P CA 1.657 64.723 63.100 -0.057 0.000 0.795 184 P CB 0.068 31.618 31.700 -0.250 0.000 0.775 185 Y N -0.971 119.328 120.300 -0.002 0.000 2.481 185 Y HA 0.176 4.726 4.550 -0.000 0.000 0.247 185 Y C 1.293 177.193 175.900 0.000 0.000 1.151 185 Y CA -1.173 56.930 58.100 0.004 0.000 1.238 185 Y CB -0.695 37.769 38.460 0.007 0.000 1.179 185 Y HN -0.089 nan 8.280 nan 0.000 0.524 186 S N 0.316 116.100 115.700 0.140 0.000 2.568 186 S HA 0.462 4.931 4.470 -0.001 0.000 0.282 186 S C 0.838 175.440 174.600 0.003 0.000 1.338 186 S CA 0.361 58.588 58.200 0.045 0.000 1.045 186 S CB 0.816 64.019 63.200 0.006 0.000 0.873 186 S HN 0.770 nan 8.310 nan 0.000 0.516 187 G N 1.811 110.560 108.800 -0.085 0.000 2.796 187 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.571 187 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.571 187 G C -0.082 174.706 174.900 -0.187 0.000 1.370 187 G CA 0.093 45.060 45.100 -0.223 0.000 0.856 187 G HN 0.843 nan 8.290 nan 0.000 0.538 188 Y N 0.418 120.712 120.300 -0.011 0.000 2.081 188 Y HA -0.116 4.433 4.550 -0.001 0.000 0.280 188 Y C 3.435 179.329 175.900 -0.009 0.000 1.163 188 Y CA 2.417 60.496 58.100 -0.034 0.000 1.135 188 Y CB -0.967 37.431 38.460 -0.103 0.000 0.970 188 Y HN 0.466 nan 8.280 nan 0.000 0.498 189 S N -0.447 115.345 115.700 0.154 0.000 2.382 189 S HA -0.122 4.347 4.470 -0.001 0.000 0.228 189 S C 2.318 177.004 174.600 0.142 0.000 1.027 189 S CA 1.131 59.400 58.200 0.114 0.000 0.991 189 S CB -0.844 62.403 63.200 0.079 0.000 0.823 189 S HN 0.663 nan 8.310 nan 0.000 0.469 190 G N 0.951 109.818 108.800 0.111 0.000 2.411 190 G HA2 0.127 4.087 3.960 -0.001 0.000 0.213 190 G HA3 0.127 4.087 3.960 -0.001 0.000 0.213 190 G C 1.561 176.469 174.900 0.014 0.000 1.166 190 G CA 0.640 45.815 45.100 0.125 0.000 0.802 190 G HN 0.530 nan 8.290 nan 0.000 0.533 191 A N 0.565 123.394 122.820 0.014 0.000 1.917 191 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 191 A C 2.155 179.691 177.584 -0.080 0.000 1.182 191 A CA 1.711 53.723 52.037 -0.042 0.000 0.633 191 A CB -0.560 18.454 19.000 0.023 0.000 0.819 191 A HN 0.461 nan 8.150 nan 0.000 0.448 192 F N -0.028 119.843 119.950 -0.132 0.000 2.293 192 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 192 F C 2.280 177.985 175.800 -0.158 0.000 1.089 192 F CA 1.762 59.664 58.000 -0.162 0.000 1.377 192 F CB -0.136 38.768 39.000 -0.161 0.000 1.051 192 F HN 0.290 nan 8.300 nan 0.000 0.511 193 Q N -0.047 119.703 119.800 -0.083 0.000 2.167 193 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 193 Q C 2.439 178.227 176.000 -0.354 0.000 0.970 193 Q CA 1.806 57.529 55.803 -0.134 0.000 0.855 193 Q CB -0.992 27.796 28.738 0.083 0.000 0.911 193 Q HN 0.568 nan 8.270 nan 0.000 0.438 194 c N -0.603 117.614 118.600 -0.639 0.000 2.413 194 c HA -0.139 4.430 4.570 -0.001 0.000 0.276 194 c C 2.511 176.334 174.090 -0.445 0.000 1.236 194 c CA 1.217 57.026 56.329 -0.867 0.000 1.735 194 c CB -1.235 40.776 42.510 -0.833 0.000 2.031 194 c HN 0.733 nan 8.230 nan 0.000 0.474 195 L N 1.310 122.285 121.223 -0.413 0.000 2.044 195 L HA -0.007 4.332 4.340 -0.001 0.000 0.205 195 L C 2.607 179.305 176.870 -0.287 0.000 1.075 195 L CA 2.322 56.972 54.840 -0.317 0.000 0.747 195 L CB -1.045 40.822 42.059 -0.319 0.000 0.903 195 L HN 0.350 nan 8.230 nan 0.000 0.435 196 K N -0.509 119.618 120.400 -0.456 0.000 2.074 196 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 196 K C 1.499 178.029 176.600 -0.117 0.000 1.048 196 K CA 2.013 58.145 56.287 -0.258 0.000 0.926 196 K CB -0.230 32.073 32.500 -0.329 0.000 0.713 196 K HN 0.403 nan 8.250 nan 0.000 0.444 197 D N -1.041 119.287 120.400 -0.119 0.000 2.348 197 D HA -0.010 4.629 4.640 -0.001 0.000 0.216 197 D C 0.960 177.247 176.300 -0.023 0.000 0.970 197 D CA 1.158 55.142 54.000 -0.027 0.000 0.889 197 D CB 0.293 41.119 40.800 0.043 0.000 0.912 197 D HN 0.577 nan 8.370 nan 0.000 0.524 198 G N 0.660 109.425 108.800 -0.059 0.000 2.157 198 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.248 198 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.248 198 G C 1.222 176.103 174.900 -0.031 0.000 0.979 198 G CA 0.392 45.470 45.100 -0.036 0.000 0.650 198 G HN 0.228 nan 8.290 nan 0.000 0.529 199 K N 0.355 120.720 120.400 -0.057 0.000 2.459 199 K HA 0.447 4.766 4.320 -0.001 0.000 0.193 199 K C 1.294 177.859 176.600 -0.059 0.000 1.030 199 K CA 1.097 57.366 56.287 -0.030 0.000 1.026 199 K CB 0.316 32.810 32.500 -0.009 0.000 0.809 199 K HN 0.835 nan 8.250 nan 0.000 0.504 200 G N -1.098 107.648 108.800 -0.089 0.000 2.718 200 G HA2 0.187 4.146 3.960 -0.001 0.000 0.295 200 G HA3 0.187 4.146 3.960 -0.001 0.000 0.295 200 G C -0.839 174.031 174.900 -0.050 0.000 1.421 200 G CA -0.549 44.497 45.100 -0.091 0.000 0.902 200 G HN -0.122 nan 8.290 nan 0.000 0.501 201 D N -0.804 119.587 120.400 -0.014 0.000 2.346 201 D HA 0.159 4.798 4.640 -0.001 0.000 0.206 201 D C 0.461 176.890 176.300 0.216 0.000 1.001 201 D CA 0.673 54.755 54.000 0.136 0.000 0.871 201 D CB 1.470 42.307 40.800 0.061 0.000 0.943 201 D HN 0.241 nan 8.370 nan 0.000 0.518 202 V N -0.094 119.818 119.914 -0.003 0.000 2.932 202 V HA 0.686 4.805 4.120 -0.001 0.000 0.307 202 V C -1.781 174.099 176.094 -0.356 0.000 1.147 202 V CA -0.862 61.339 62.300 -0.165 0.000 0.951 202 V CB 2.036 33.721 31.823 -0.230 0.000 1.031 202 V HN -0.003 nan 8.190 nan 0.000 0.426 203 A N 5.602 128.187 122.820 -0.391 0.000 2.318 203 A HA 0.851 5.170 4.320 -0.001 0.000 0.317 203 A C -1.137 176.163 177.584 -0.473 0.000 1.159 203 A CA -0.371 51.456 52.037 -0.349 0.000 0.799 203 A CB 0.697 19.595 19.000 -0.171 0.000 1.194 203 A HN 0.730 nan 8.150 nan 0.000 0.479 204 F N 3.007 122.791 119.950 -0.277 0.000 2.390 204 F HA 0.471 4.997 4.527 -0.001 0.000 0.361 204 F C 0.738 176.500 175.800 -0.063 0.000 1.124 204 F CA 0.162 58.020 58.000 -0.236 0.000 1.149 204 F CB 1.127 39.949 39.000 -0.297 0.000 1.160 204 F HN 0.529 nan 8.300 nan 0.000 0.501 205 V N 0.248 120.232 119.914 0.116 0.000 3.089 205 V HA 0.651 4.770 4.120 -0.001 0.000 0.312 205 V C -0.851 175.343 176.094 0.166 0.000 1.433 205 V CA -1.385 61.019 62.300 0.173 0.000 1.025 205 V CB 1.852 33.739 31.823 0.107 0.000 1.077 205 V HN 0.526 nan 8.190 nan 0.000 0.478 206 K N -0.533 119.910 120.400 0.071 0.000 2.313 206 K HA 0.542 4.861 4.320 -0.001 0.000 0.235 206 K C 0.675 177.238 176.600 -0.062 0.000 1.035 206 K CA -0.171 56.152 56.287 0.060 0.000 0.868 206 K CB 1.203 33.669 32.500 -0.057 0.000 1.232 206 K HN 0.892 nan 8.250 nan 0.000 0.459 207 H N -0.597 118.339 119.070 -0.223 0.000 2.563 207 H HA -0.009 4.547 4.556 -0.001 0.000 0.272 207 H C 0.556 175.643 175.328 -0.402 0.000 1.005 207 H CA 1.179 56.962 56.048 -0.442 0.000 1.171 207 H CB -0.511 28.568 29.762 -1.139 0.000 1.351 207 H HN 0.755 nan 8.280 nan 0.000 0.602 208 T N -3.779 110.334 114.554 -0.735 0.000 3.129 208 T HA 0.152 4.501 4.350 -0.001 0.000 0.267 208 T C 1.214 175.666 174.700 -0.415 0.000 1.018 208 T CA 0.027 61.794 62.100 -0.556 0.000 0.903 208 T CB -0.023 68.460 68.868 -0.642 0.000 1.067 208 T HN 0.133 nan 8.240 nan 0.000 0.549 209 T N 1.656 115.973 114.554 -0.394 0.000 2.896 209 T HA 0.045 4.395 4.350 -0.001 0.000 0.263 209 T C 1.973 176.334 174.700 -0.565 0.000 1.050 209 T CA 0.866 62.726 62.100 -0.401 0.000 1.140 209 T CB -0.148 68.545 68.868 -0.292 0.000 0.877 209 T HN 0.262 nan 8.240 nan 0.000 0.457 210 V N 1.124 120.705 119.914 -0.554 0.000 2.535 210 V HA -0.076 4.043 4.120 -0.001 0.000 0.246 210 V C 2.534 178.369 176.094 -0.433 0.000 1.045 210 V CA 1.346 63.214 62.300 -0.721 0.000 1.058 210 V CB -0.513 31.038 31.823 -0.453 0.000 0.689 210 V HN 0.389 nan 8.190 nan 0.000 0.461 211 Q N 0.475 120.111 119.800 -0.274 0.000 2.046 211 Q HA -0.269 4.070 4.340 -0.001 0.000 0.200 211 Q C 2.284 178.172 176.000 -0.186 0.000 0.975 211 Q CA 2.192 57.891 55.803 -0.173 0.000 0.836 211 Q CB -0.146 28.522 28.738 -0.117 0.000 0.896 211 Q HN 0.751 nan 8.270 nan 0.000 0.428 212 E N -0.638 119.425 120.200 -0.229 0.000 2.153 212 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 212 E C 1.245 177.733 176.600 -0.187 0.000 0.988 212 E CA 1.358 57.639 56.400 -0.198 0.000 0.811 212 E CB 0.136 29.699 29.700 -0.229 0.000 0.746 212 E HN 0.361 nan 8.360 nan 0.000 0.466 213 N N -1.097 117.441 118.700 -0.269 0.000 2.332 213 N HA 0.154 4.893 4.740 -0.001 0.000 0.190 213 N C -0.583 174.823 175.510 -0.173 0.000 1.117 213 N CA 0.744 53.651 53.050 -0.239 0.000 0.883 213 N CB 1.657 39.917 38.487 -0.378 0.000 1.089 213 N HN 0.100 nan 8.380 nan 0.000 0.480 214 A N 0.996 123.692 122.820 -0.207 0.000 3.464 214 A HA 0.357 4.676 4.320 -0.001 0.000 0.243 214 A C -2.257 175.300 177.584 -0.044 0.000 1.100 214 A CA -0.609 51.389 52.037 -0.065 0.000 0.957 214 A CB 0.543 19.559 19.000 0.028 0.000 1.340 214 A HN -0.144 nan 8.150 nan 0.000 0.645 215 P HA -0.098 nan 4.420 nan 0.000 0.223 215 P C 0.910 178.214 177.300 0.007 0.000 1.151 215 P CA 1.126 64.208 63.100 -0.031 0.000 0.787 215 P CB 0.328 32.008 31.700 -0.033 0.000 0.788 216 E N -0.441 119.773 120.200 0.023 0.000 2.489 216 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 216 E C 0.286 176.924 176.600 0.063 0.000 1.057 216 E CA 0.455 56.877 56.400 0.037 0.000 0.866 216 E CB 0.088 29.808 29.700 0.033 0.000 0.916 216 E HN 0.395 nan 8.360 nan 0.000 0.500 217 E N 0.103 120.362 120.200 0.098 0.000 2.968 217 E HA 0.123 4.472 4.350 -0.001 0.000 0.202 217 E C -0.562 176.183 176.600 0.242 0.000 0.979 217 E CA -0.112 56.385 56.400 0.161 0.000 1.192 217 E CB 0.854 30.692 29.700 0.230 0.000 1.059 217 E HN -0.050 nan 8.360 nan 0.000 0.470 222 E N -0.374 119.847 120.200 0.035 0.000 2.502 222 E HA 0.110 4.459 4.350 -0.001 0.000 0.194 222 E C -0.457 175.858 176.600 -0.475 0.000 1.062 222 E CA 0.428 56.712 56.400 -0.192 0.000 0.867 222 E CB 0.276 29.841 29.700 -0.225 0.000 0.888 222 E HN 0.377 nan 8.360 nan 0.000 0.510 223 Y N 0.193 120.511 120.300 0.031 0.000 2.605 223 Y HA 0.287 4.836 4.550 -0.002 0.000 0.343 223 Y C 0.356 176.262 175.900 0.009 0.000 1.036 223 Y CA -1.107 57.011 58.100 0.029 0.000 1.065 223 Y CB 1.648 40.163 38.460 0.092 0.000 1.288 223 Y HN -0.123 nan 8.280 nan 0.000 0.481 224 E N 0.108 120.412 120.200 0.173 0.000 2.442 224 E HA 0.627 4.976 4.350 -0.001 0.000 0.271 224 E C -2.146 174.504 176.600 0.083 0.000 1.002 224 E CA -1.077 55.380 56.400 0.095 0.000 0.864 224 E CB 1.776 31.492 29.700 0.027 0.000 1.573 224 E HN 0.264 nan 8.360 nan 0.000 0.456 225 L N 1.133 122.391 121.223 0.059 0.000 2.362 225 L HA 0.353 4.693 4.340 -0.001 0.000 0.275 225 L C -0.901 176.012 176.870 0.072 0.000 0.998 225 L CA -0.893 53.986 54.840 0.065 0.000 0.820 225 L CB 1.402 43.517 42.059 0.092 0.000 1.270 225 L HN 0.521 nan 8.230 nan 0.000 0.415 226 L N 3.382 124.663 121.223 0.097 0.000 2.361 226 L HA 0.286 4.625 4.340 -0.001 0.000 0.278 226 L C -0.065 176.970 176.870 0.275 0.000 1.113 226 L CA 0.406 55.354 54.840 0.179 0.000 0.849 226 L CB 0.422 42.641 42.059 0.266 0.000 1.155 226 L HN 0.656 nan 8.230 nan 0.000 0.452 227 c N 3.693 122.405 118.600 0.185 0.000 2.325 227 c HA 0.273 4.842 4.570 -0.001 0.000 0.370 227 c C 1.716 175.863 174.090 0.096 0.000 1.217 227 c CA -0.925 55.496 56.329 0.154 0.000 2.254 227 c CB 1.134 43.691 42.510 0.078 0.000 2.282 227 c HN 0.658 nan 8.230 nan 0.000 0.564 228 L N 2.000 123.224 121.223 0.001 0.000 2.492 228 L HA 0.050 4.389 4.340 -0.001 0.000 0.223 228 L C 1.810 178.636 176.870 -0.074 0.000 1.132 228 L CA 1.589 56.341 54.840 -0.146 0.000 0.850 228 L CB -0.849 41.101 42.059 -0.183 0.000 0.966 228 L HN 0.801 nan 8.230 nan 0.000 0.454 229 D N -1.849 118.538 120.400 -0.022 0.000 2.342 229 D HA 0.127 4.766 4.640 -0.001 0.000 0.221 229 D C 1.333 177.637 176.300 0.007 0.000 1.101 229 D CA 0.514 54.508 54.000 -0.010 0.000 0.837 229 D CB -0.115 40.682 40.800 -0.004 0.000 0.938 229 D HN 0.171 nan 8.370 nan 0.000 0.508 230 G N 0.361 109.174 108.800 0.022 0.000 2.160 230 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.251 230 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.251 230 G C 0.315 175.238 174.900 0.039 0.000 1.008 230 G CA 0.590 45.714 45.100 0.041 0.000 0.724 230 G HN 0.800 nan 8.290 nan 0.000 0.514 231 S N -1.517 114.205 115.700 0.036 0.000 2.786 231 S HA 0.889 5.358 4.470 -0.001 0.000 0.307 231 S C 0.103 174.723 174.600 0.032 0.000 1.121 231 S CA -0.947 57.269 58.200 0.027 0.000 0.975 231 S CB 1.980 65.190 63.200 0.016 0.000 1.220 231 S HN 0.490 nan 8.310 nan 0.000 0.550 232 R N 0.112 120.621 120.500 0.015 0.000 2.668 232 R HA 0.601 4.941 4.340 -0.001 0.000 0.279 232 R C -0.566 175.743 176.300 0.016 0.000 0.976 232 R CA -0.662 55.446 56.100 0.014 0.000 0.978 232 R CB 1.372 31.664 30.300 -0.014 0.000 1.133 232 R HN 0.681 nan 8.270 nan 0.000 0.484 233 Q N 1.281 121.096 119.800 0.025 0.000 2.495 233 Q HA 0.451 4.791 4.340 -0.001 0.000 0.287 233 Q C -2.488 173.528 176.000 0.027 0.000 1.078 233 Q CA -2.220 53.593 55.803 0.016 0.000 0.793 233 Q CB 2.681 31.423 28.738 0.008 0.000 1.459 233 Q HN 0.341 nan 8.270 nan 0.000 0.422 234 P HA 0.039 nan 4.420 nan 0.000 0.275 234 P C 0.439 177.773 177.300 0.056 0.000 1.266 234 P CA -0.258 62.864 63.100 0.038 0.000 0.793 234 P CB 0.796 32.510 31.700 0.023 0.000 1.074 235 V N 0.281 120.241 119.914 0.078 0.000 2.626 235 V HA -0.166 3.953 4.120 -0.001 0.000 0.252 235 V C 1.740 177.916 176.094 0.136 0.000 1.067 235 V CA 1.955 64.317 62.300 0.103 0.000 1.081 235 V CB -1.244 30.634 31.823 0.092 0.000 0.686 235 V HN 0.478 nan 8.190 nan 0.000 0.468 236 D N -0.022 120.430 120.400 0.086 0.000 2.264 236 D HA -0.078 4.561 4.640 -0.001 0.000 0.208 236 D C 1.991 178.247 176.300 -0.073 0.000 0.966 236 D CA 1.032 55.065 54.000 0.055 0.000 0.864 236 D CB -0.067 40.739 40.800 0.009 0.000 0.933 236 D HN 0.356 nan 8.370 nan 0.000 0.499 237 S N 0.252 115.916 115.700 -0.060 0.000 2.743 237 S HA -0.023 4.446 4.470 -0.001 0.000 0.230 237 S C 1.184 175.662 174.600 -0.204 0.000 0.950 237 S CA -0.432 57.679 58.200 -0.148 0.000 0.976 237 S CB -0.513 62.641 63.200 -0.076 0.000 0.779 237 S HN 0.426 nan 8.310 nan 0.000 0.487 238 Y N 1.496 121.754 120.300 -0.070 0.000 2.352 238 Y HA 0.100 4.650 4.550 -0.001 0.000 0.292 238 Y C 1.620 177.306 175.900 -0.357 0.000 1.136 238 Y CA 0.626 58.648 58.100 -0.130 0.000 1.227 238 Y CB -0.633 37.807 38.460 -0.034 0.000 0.991 238 Y HN 0.032 nan 8.280 nan 0.000 0.545 239 K N 0.381 120.236 120.400 -0.909 0.000 2.152 239 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 239 K C 1.555 177.935 176.600 -0.366 0.000 1.048 239 K CA 1.960 57.837 56.287 -0.683 0.000 0.933 239 K CB -0.315 31.872 32.500 -0.521 0.000 0.721 239 K HN 0.620 nan 8.250 nan 0.000 0.447 240 T N -3.398 111.000 114.554 -0.260 0.000 3.145 240 T HA 0.169 4.518 4.350 -0.001 0.000 0.255 240 T C 0.349 175.007 174.700 -0.070 0.000 1.039 240 T CA -0.527 61.493 62.100 -0.134 0.000 0.928 240 T CB -0.013 68.790 68.868 -0.109 0.000 1.029 240 T HN 0.132 nan 8.240 nan 0.000 0.554 241 c N 3.030 121.598 118.600 -0.054 0.000 3.253 241 c HA 0.575 5.144 4.570 -0.001 0.000 0.230 241 c C -0.996 173.166 174.090 0.121 0.000 1.124 241 c CA -0.837 55.517 56.329 0.043 0.000 1.143 241 c CB -1.739 40.800 42.510 0.047 0.000 1.794 241 c HN 0.852 nan 8.230 nan 0.000 0.617 242 N N -0.422 118.369 118.700 0.151 0.000 2.277 242 N HA 0.567 5.306 4.740 -0.001 0.000 0.286 242 N C 0.129 175.879 175.510 0.400 0.000 1.140 242 N CA -0.797 52.417 53.050 0.273 0.000 0.799 242 N CB 0.721 39.317 38.487 0.181 0.000 1.596 242 N HN 0.150 nan 8.380 nan 0.000 0.473 243 W N 1.333 122.725 121.300 0.152 0.000 2.402 243 W HA 0.422 5.082 4.660 -0.001 0.000 0.286 243 W C 0.559 177.153 176.519 0.126 0.000 1.221 243 W CA 0.979 58.411 57.345 0.146 0.000 1.257 243 W CB -0.622 28.945 29.460 0.179 0.000 1.120 243 W HN 0.831 nan 8.180 nan 0.000 0.551 244 A N -0.974 122.063 122.820 0.362 0.000 2.549 244 A HA 0.532 4.851 4.320 -0.001 0.000 0.291 244 A C -1.107 176.610 177.584 0.221 0.000 1.034 244 A CA -1.068 51.111 52.037 0.237 0.000 0.655 244 A CB 0.530 19.625 19.000 0.158 0.000 1.299 244 A HN 0.005 nan 8.150 nan 0.000 0.427 245 R N 1.119 121.672 120.500 0.088 0.000 2.229 245 R HA 0.625 4.964 4.340 -0.001 0.000 0.328 245 R C -1.494 174.664 176.300 -0.237 0.000 1.009 245 R CA -0.228 55.758 56.100 -0.190 0.000 0.864 245 R CB 0.870 31.026 30.300 -0.241 0.000 1.085 245 R HN 0.529 nan 8.270 nan 0.000 0.453 246 V N 3.960 123.637 119.914 -0.394 0.000 2.435 246 V HA 0.443 4.562 4.120 -0.001 0.000 0.290 246 V C 0.271 176.079 176.094 -0.477 0.000 1.030 246 V CA -0.911 61.115 62.300 -0.457 0.000 0.881 246 V CB 1.462 32.800 31.823 -0.808 0.000 0.983 246 V HN 0.977 nan 8.190 nan 0.000 0.445 247 A N 4.450 127.095 122.820 -0.291 0.000 2.488 247 A HA 0.667 4.986 4.320 -0.001 0.000 0.249 247 A C 1.034 178.521 177.584 -0.161 0.000 1.083 247 A CA 0.458 52.384 52.037 -0.186 0.000 0.768 247 A CB -0.279 18.658 19.000 -0.105 0.000 1.017 247 A HN 2.045 nan 8.150 nan 0.000 0.496 248 A N 0.000 122.768 122.820 -0.087 0.000 2.254 248 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 248 A CA 0.000 52.044 52.037 0.012 0.000 0.836 248 A CB 0.000 19.008 19.000 0.014 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486