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 2z2d_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 106 G C 0.000 174.909 174.900 0.015 0.000 0.946 106 G CA 0.000 45.106 45.100 0.010 0.000 0.502 107 P HA 0.164 4.597 4.420 0.021 0.000 0.279 107 P C -1.243 176.104 177.300 0.079 0.000 1.318 107 P CA -0.077 63.051 63.100 0.048 0.000 0.819 107 P CB 0.042 31.783 31.700 0.069 0.000 0.927 108 V N 4.604 124.559 119.914 0.068 0.000 2.384 108 V HA 0.246 4.447 4.120 0.135 0.000 0.287 108 V C -1.008 175.203 176.094 0.196 0.000 1.020 108 V CA -0.016 62.350 62.300 0.110 0.000 0.850 108 V CB 1.077 32.938 31.823 0.063 0.000 0.987 108 V HN 0.154 8.355 8.190 0.019 0.000 0.436 109 W N 6.469 127.791 121.300 0.037 0.000 1.521 109 W HA 0.167 4.849 4.660 0.037 0.000 0.317 109 W C -1.809 174.739 176.519 0.049 0.000 1.002 109 W CA 0.139 57.507 57.345 0.038 0.000 1.040 109 W CB 0.402 29.881 29.460 0.031 0.000 1.072 109 W HN 0.074 8.429 8.180 0.292 0.000 0.340 110 R N 1.261 121.930 120.500 0.283 0.000 2.832 110 R HA 0.368 4.771 4.340 0.105 0.000 0.271 110 R C -0.633 175.752 176.300 0.142 0.000 0.996 110 R CA -0.414 55.786 56.100 0.167 0.000 0.977 110 R CB 1.499 31.910 30.300 0.185 0.000 1.168 110 R HN -0.149 8.304 8.270 0.305 0.000 0.482 111 K N 1.652 122.114 120.400 0.102 0.000 3.481 111 K HA 0.131 4.490 4.320 0.065 0.000 0.166 111 K C -1.739 174.936 176.600 0.125 0.000 1.032 111 K CA 1.142 57.472 56.287 0.071 0.000 0.776 111 K CB 0.296 32.806 32.500 0.017 0.000 0.797 111 K HN 0.393 8.699 8.250 0.094 0.000 0.516 112 H N -1.923 117.161 119.070 0.023 0.000 1.754 112 H HA -0.045 4.488 4.556 -0.039 0.000 0.125 112 H C -2.460 172.888 175.328 0.033 0.000 1.153 112 H CA 0.595 56.647 56.048 0.007 0.000 0.855 112 H CB 1.562 31.333 29.762 0.015 0.000 0.500 112 H HN -0.302 8.063 8.280 0.140 0.000 0.250 113 Y N 2.526 122.759 120.300 -0.112 0.000 2.404 113 Y HA 0.405 4.920 4.550 -0.307 -0.149 0.344 113 Y C -1.237 174.660 175.900 -0.006 0.000 0.970 113 Y CA -0.479 57.536 58.100 -0.142 0.000 1.180 113 Y CB 0.733 39.169 38.460 -0.041 0.000 1.138 113 Y HN -0.466 7.985 8.280 0.286 0.000 0.510 114 I N 7.702 128.010 120.570 -0.438 0.000 2.648 114 I HA 0.386 4.614 4.170 -0.135 -0.139 0.304 114 I C -0.338 175.525 176.117 -0.424 0.000 1.009 114 I CA -3.250 57.912 61.300 -0.230 0.000 1.114 114 I CB 1.984 40.071 38.000 0.145 0.000 1.293 114 I HN 0.717 8.664 8.210 -0.438 0.000 0.449 115 T N 1.574 116.012 114.554 -0.193 0.000 2.945 115 T HA 0.842 5.256 4.350 -0.203 -0.185 0.286 115 T C -1.364 173.390 174.700 0.090 0.000 1.025 115 T CA -2.314 59.727 62.100 -0.097 0.000 1.039 115 T CB 2.543 71.406 68.868 -0.008 0.000 1.068 115 T HN 0.731 9.314 8.240 -0.091 -0.399 0.497 116 Y N 0.972 121.265 120.300 -0.011 0.000 2.571 116 Y HA 0.721 5.533 4.550 0.063 -0.225 0.341 116 Y C -2.965 172.975 175.900 0.066 0.000 1.076 116 Y CA -1.534 56.613 58.100 0.077 0.000 1.029 116 Y CB 4.290 42.910 38.460 0.266 0.000 1.308 116 Y HN 0.573 8.944 8.280 0.151 0.000 0.461 117 R N 4.201 124.425 120.500 -0.461 0.000 2.564 117 R HA 0.533 5.090 4.340 0.102 -0.157 0.284 117 R C -2.610 173.490 176.300 -0.334 0.000 1.031 117 R CA -1.539 54.446 56.100 -0.193 0.000 0.904 117 R CB 4.861 35.078 30.300 -0.139 0.000 1.199 117 R HN 0.353 7.920 8.270 -1.171 0.000 0.443 118 I N 4.020 124.644 120.570 0.090 0.000 2.428 118 I HA 0.031 4.251 4.170 0.084 0.000 0.296 118 I C -1.196 174.953 176.117 0.054 0.000 0.985 118 I CA -0.453 60.953 61.300 0.176 0.000 1.260 118 I CB 2.317 40.575 38.000 0.429 0.000 1.389 118 I HN 0.467 8.791 8.210 0.189 0.000 0.484 119 N N 5.826 124.590 118.700 0.107 0.000 2.267 119 N HA -0.108 4.610 4.740 -0.037 0.000 0.269 119 N C 0.745 176.176 175.510 -0.132 0.000 1.287 119 N CA 0.920 54.005 53.050 0.058 0.000 0.916 119 N CB 1.029 39.699 38.487 0.304 0.000 1.052 119 N HN -0.068 8.373 8.380 0.102 0.000 0.496 120 N N 0.400 119.002 118.700 -0.163 0.000 2.581 120 N HA -0.199 4.164 4.740 -0.627 0.000 0.230 120 N C -1.102 174.208 175.510 -0.333 0.000 1.310 120 N CA 1.080 53.912 53.050 -0.363 0.000 0.886 120 N CB -1.985 36.383 38.487 -0.197 0.000 1.205 120 N HN 0.395 8.753 8.380 -0.037 0.000 0.488 121 Y N -5.937 114.308 120.300 -0.092 0.000 4.538 121 Y HA -0.403 4.049 4.550 -0.164 0.000 0.225 121 Y C -1.185 174.461 175.900 -0.424 0.000 1.074 121 Y CA -0.282 57.704 58.100 -0.191 0.000 1.942 121 Y CB -2.558 35.839 38.460 -0.104 0.000 1.618 121 Y HN 0.370 8.350 8.280 -0.382 0.071 0.642 122 T N -7.146 107.080 114.554 -0.545 0.000 0.541 122 T HA -0.312 3.622 4.350 -0.693 0.000 0.774 122 T C -1.839 172.683 174.700 -0.296 0.000 0.992 122 T CA -0.149 61.518 62.100 -0.722 0.000 4.077 122 T CB 0.268 68.396 68.868 -1.232 0.000 2.303 122 T HN -0.278 7.638 8.240 -0.475 0.039 0.398 123 P HA 0.069 4.444 4.420 -0.074 0.000 0.217 123 P C -0.734 176.525 177.300 -0.068 0.000 1.154 123 P CA 1.962 65.006 63.100 -0.094 0.000 0.841 123 P CB 0.439 32.111 31.700 -0.048 0.000 0.790 124 D N -2.016 118.338 120.400 -0.076 0.000 2.355 124 D HA -0.068 4.569 4.640 -0.005 0.000 0.233 124 D C 0.375 176.644 176.300 -0.053 0.000 0.997 124 D CA 0.158 54.143 54.000 -0.025 0.000 0.920 124 D CB -0.887 39.942 40.800 0.047 0.000 1.063 124 D HN -0.378 7.914 8.370 -0.129 0.000 0.465 125 M N 1.881 121.406 119.600 -0.125 0.000 2.243 125 M HA -0.343 4.115 4.480 -0.035 0.000 0.365 125 M C -1.217 175.010 176.300 -0.121 0.000 1.327 125 M CA 1.078 56.291 55.300 -0.145 0.000 0.918 125 M CB 0.439 32.832 32.600 -0.345 0.000 1.894 125 M HN -0.494 7.687 8.290 -0.181 0.000 0.473 126 N N 3.404 122.073 118.700 -0.052 0.000 2.530 126 N HA -0.106 4.609 4.740 -0.041 0.000 0.273 126 N C 0.750 176.222 175.510 -0.063 0.000 1.173 126 N CA 1.083 54.108 53.050 -0.041 0.000 0.967 126 N CB 1.383 39.863 38.487 -0.012 0.000 1.109 126 N HN 0.247 8.618 8.380 -0.014 0.000 0.453 127 R N 4.051 124.494 120.500 -0.095 0.000 2.062 127 R HA -0.265 4.002 4.340 -0.121 0.000 0.229 127 R C 2.302 178.491 176.300 -0.185 0.000 1.128 127 R CA 4.208 60.185 56.100 -0.205 0.000 0.960 127 R CB -0.229 29.781 30.300 -0.483 0.000 0.855 127 R HN 0.710 8.938 8.270 -0.071 0.000 0.432 128 E N -0.982 119.141 120.200 -0.128 0.000 2.171 128 E HA -0.372 4.133 4.350 -0.062 -0.193 0.197 128 E C 1.773 178.394 176.600 0.036 0.000 0.997 128 E CA 3.546 59.920 56.400 -0.044 0.000 0.810 128 E CB -0.612 29.079 29.700 -0.015 0.000 0.738 128 E HN 0.033 8.321 8.360 -0.121 0.000 0.467 129 D N -1.550 118.861 120.400 0.017 0.000 2.123 129 D HA -0.195 4.481 4.640 0.061 0.000 0.200 129 D C 2.457 178.805 176.300 0.080 0.000 0.976 129 D CA 3.472 57.502 54.000 0.051 0.000 0.831 129 D CB -0.424 40.397 40.800 0.034 0.000 0.974 129 D HN -0.252 7.988 8.370 -0.015 0.121 0.469 130 V N -1.486 118.449 119.914 0.036 0.000 2.407 130 V HA -0.450 3.702 4.120 0.054 0.000 0.248 130 V C 1.934 178.071 176.094 0.072 0.000 1.055 130 V CA 4.219 66.550 62.300 0.051 0.000 1.049 130 V CB -0.764 31.091 31.823 0.052 0.000 0.662 130 V HN -0.002 8.105 8.190 -0.003 0.082 0.455 131 D N 0.375 120.807 120.400 0.054 0.000 2.117 131 D HA -0.343 4.329 4.640 0.053 0.000 0.198 131 D C 1.973 178.311 176.300 0.063 0.000 0.982 131 D CA 3.255 57.282 54.000 0.045 0.000 0.828 131 D CB -0.402 40.394 40.800 -0.007 0.000 0.967 131 D HN 0.043 8.409 8.370 0.018 0.015 0.464 132 Y N 0.720 121.023 120.300 0.005 0.000 2.163 132 Y HA -0.426 4.140 4.550 0.027 0.000 0.288 132 Y C 1.548 177.481 175.900 0.054 0.000 1.136 132 Y CA 3.984 62.098 58.100 0.024 0.000 1.147 132 Y CB 0.210 38.675 38.460 0.008 0.000 0.987 132 Y HN -0.470 7.945 8.280 0.225 0.000 0.509 133 A N -0.607 122.379 122.820 0.278 0.000 1.902 133 A HA -0.314 4.244 4.320 0.397 0.000 0.217 133 A C 2.217 179.808 177.584 0.012 0.000 1.181 133 A CA 3.229 55.402 52.037 0.227 0.000 0.623 133 A CB -0.776 18.341 19.000 0.196 0.000 0.818 133 A HN 0.368 8.666 8.150 0.247 0.000 0.443 134 I N -2.834 117.723 120.570 -0.022 0.000 2.439 134 I HA -0.370 3.641 4.170 -0.264 0.000 0.251 134 I C 2.082 178.152 176.117 -0.079 0.000 1.139 134 I CA 2.395 63.607 61.300 -0.148 0.000 1.438 134 I CB -1.169 36.757 38.000 -0.124 0.000 1.085 134 I HN 0.106 8.230 8.210 0.038 0.108 0.427 135 R N 0.125 120.632 120.500 0.012 0.000 2.066 135 R HA -0.362 4.076 4.340 0.164 0.000 0.232 135 R C 2.162 178.499 176.300 0.062 0.000 1.131 135 R CA 4.137 60.266 56.100 0.049 0.000 0.955 135 R CB -0.276 29.969 30.300 -0.092 0.000 0.851 135 R HN 0.050 8.121 8.270 0.008 0.204 0.432 136 K N -0.023 120.405 120.400 0.046 0.000 2.026 136 K HA -0.190 4.424 4.320 0.131 -0.215 0.208 136 K C 2.059 178.677 176.600 0.030 0.000 1.048 136 K CA 2.622 58.992 56.287 0.138 0.000 0.929 136 K CB -0.303 32.437 32.500 0.399 0.000 0.713 136 K HN -0.254 8.026 8.250 0.050 0.000 0.439 137 A N -1.302 121.338 122.820 -0.299 0.000 1.933 137 A HA -0.208 3.778 4.320 -0.557 0.000 0.218 137 A C 2.306 179.901 177.584 0.018 0.000 1.175 137 A CA 2.906 54.689 52.037 -0.423 0.000 0.628 137 A CB -0.886 17.741 19.000 -0.622 0.000 0.814 137 A HN -0.431 7.510 8.150 -0.348 0.000 0.444 138 F N -0.949 119.010 119.950 0.015 0.000 2.134 138 F HA -0.416 4.221 4.527 0.183 0.000 0.299 138 F C 1.858 177.800 175.800 0.238 0.000 1.097 138 F CA 3.239 61.318 58.000 0.132 0.000 1.264 138 F CB -0.237 38.772 39.000 0.014 0.000 1.001 138 F HN -0.343 7.891 8.300 0.029 0.083 0.479 139 Q N -0.125 119.876 119.800 0.335 0.000 2.124 139 Q HA -0.313 4.157 4.340 0.216 0.000 0.202 139 Q C 2.552 178.680 176.000 0.213 0.000 0.977 139 Q CA 3.459 59.398 55.803 0.226 0.000 0.850 139 Q CB -0.357 28.466 28.738 0.141 0.000 0.901 139 Q HN -0.211 8.221 8.270 0.270 0.000 0.429 140 V N 0.089 120.112 119.914 0.182 0.000 2.515 140 V HA -0.342 3.834 4.120 0.094 0.000 0.250 140 V C 0.973 177.096 176.094 0.049 0.000 1.058 140 V CA 3.395 65.748 62.300 0.087 0.000 1.064 140 V CB -0.488 31.376 31.823 0.068 0.000 0.675 140 V HN -0.410 7.777 8.190 0.174 0.108 0.461 141 W N -2.877 118.570 121.300 0.245 0.000 2.523 141 W HA -0.097 4.706 4.660 0.238 0.000 0.278 141 W C 1.138 177.951 176.519 0.489 0.000 1.236 141 W CA 1.915 59.448 57.345 0.313 0.000 1.306 141 W CB 0.524 30.112 29.460 0.213 0.000 1.101 141 W HN -0.430 7.900 8.180 0.389 0.084 0.577 142 S N -1.591 114.544 115.700 0.724 0.000 2.362 142 S HA -0.018 4.496 4.470 0.074 0.000 0.221 142 S C 2.106 176.788 174.600 0.136 0.000 1.032 142 S CA 2.392 60.754 58.200 0.270 0.000 0.973 142 S CB 0.849 64.088 63.200 0.065 0.000 0.849 142 S HN 0.087 8.704 8.310 0.700 0.113 0.465 143 N N 1.539 120.328 118.700 0.148 0.000 2.513 143 N HA -0.218 4.558 4.740 0.059 0.000 0.187 143 N C 0.531 176.097 175.510 0.094 0.000 1.056 143 N CA 2.627 55.732 53.050 0.091 0.000 0.907 143 N CB -0.076 38.459 38.487 0.079 0.000 0.954 143 N HN 0.395 8.762 8.380 0.191 0.127 0.445 144 V N -8.804 111.195 119.914 0.142 0.000 3.176 144 V HA 0.459 4.637 4.120 0.096 0.000 0.332 144 V C -1.509 174.717 176.094 0.220 0.000 1.414 144 V CA -1.874 60.508 62.300 0.136 0.000 1.133 144 V CB -0.275 31.593 31.823 0.075 0.000 1.088 144 V HN -0.529 7.603 8.190 0.206 0.181 0.473 145 T N -2.558 112.129 114.554 0.223 0.000 2.894 145 T HA 0.419 4.964 4.350 0.326 0.000 0.309 145 T C -1.982 172.799 174.700 0.135 0.000 1.208 145 T CA -3.042 59.218 62.100 0.267 0.000 1.016 145 T CB 2.065 71.168 68.868 0.392 0.000 1.192 145 T HN -0.283 7.876 8.240 0.174 0.185 0.491 146 P HA 0.110 4.599 4.420 0.115 0.000 0.240 146 P C -1.366 175.992 177.300 0.097 0.000 1.190 146 P CA 0.604 63.785 63.100 0.135 0.000 0.781 146 P CB 0.437 32.251 31.700 0.190 0.000 0.931 147 L N -3.170 118.017 121.223 -0.061 0.000 2.262 147 L HA 0.512 4.815 4.340 -0.169 -0.064 0.288 147 L C -0.393 176.037 176.870 -0.734 0.000 1.035 147 L CA -1.653 53.043 54.840 -0.240 0.000 0.820 147 L CB 0.405 42.406 42.059 -0.098 0.000 1.204 147 L HN -0.759 7.385 8.230 -0.018 0.076 0.424 148 K N 2.952 122.857 120.400 -0.825 0.000 2.219 148 K HA 0.516 4.178 4.320 -1.097 0.000 0.258 148 K C -0.184 175.869 176.600 -0.912 0.000 1.008 148 K CA -0.569 55.170 56.287 -0.914 0.000 0.928 148 K CB 1.112 33.277 32.500 -0.559 0.000 0.983 148 K HN 0.584 8.146 8.250 -0.992 0.092 0.484 149 F N -1.238 118.544 119.950 -0.281 0.000 2.603 149 F HA 0.580 5.008 4.527 -0.419 -0.152 0.317 149 F C 0.036 175.509 175.800 -0.544 0.000 1.066 149 F CA -1.771 55.986 58.000 -0.406 0.000 0.941 149 F CB 3.753 42.553 39.000 -0.334 0.000 1.291 149 F HN -0.448 7.427 8.300 -0.708 0.000 0.472 150 S N 1.098 116.575 115.700 -0.370 0.000 2.592 150 S HA 0.230 4.493 4.470 -0.345 0.000 0.275 150 S C -2.123 172.364 174.600 -0.189 0.000 1.169 150 S CA -0.252 57.763 58.200 -0.309 0.000 0.958 150 S CB 2.810 65.908 63.200 -0.171 0.000 1.095 150 S HN 0.720 8.843 8.310 -0.311 0.000 0.471 151 K N 5.871 126.177 120.400 -0.157 0.000 2.098 151 K HA 0.432 4.984 4.320 0.240 -0.088 0.261 151 K C -0.656 176.001 176.600 0.096 0.000 0.987 151 K CA -0.629 55.708 56.287 0.083 0.000 0.916 151 K CB 1.327 33.888 32.500 0.101 0.000 1.039 151 K HN 0.093 8.214 8.250 -0.215 0.000 0.455 152 I N -3.170 117.490 120.570 0.149 0.000 3.467 152 I HA 0.422 4.649 4.170 0.096 0.000 0.314 152 I C -2.007 174.177 176.117 0.111 0.000 1.177 152 I CA -1.092 60.273 61.300 0.108 0.000 0.943 152 I CB 2.730 40.785 38.000 0.090 0.000 1.338 152 I HN 0.854 9.081 8.210 0.199 0.102 0.482 153 N N -0.688 118.059 118.700 0.079 0.000 2.605 153 N HA 0.202 4.972 4.740 0.051 0.000 0.265 153 N C -1.442 174.090 175.510 0.038 0.000 1.625 153 N CA 0.850 53.938 53.050 0.063 0.000 0.862 153 N CB 0.353 38.894 38.487 0.090 0.000 1.415 153 N HN 0.299 8.722 8.380 0.072 0.000 0.513 154 T N -1.710 112.862 114.554 0.029 0.000 3.759 154 T HA 0.029 4.385 4.350 0.011 0.000 0.245 154 T C 1.088 175.796 174.700 0.013 0.000 0.867 154 T CA 0.460 62.572 62.100 0.019 0.000 1.116 154 T CB 0.377 69.260 68.868 0.025 0.000 1.028 154 T HN -0.374 7.886 8.240 0.033 0.000 0.381 155 G N 0.522 109.336 108.800 0.023 0.000 2.547 155 G HA2 0.169 4.136 3.960 0.012 0.000 0.291 155 G HA3 0.169 4.148 3.960 0.031 0.000 0.291 155 G C -0.986 173.923 174.900 0.016 0.000 1.211 155 G CA -1.688 43.425 45.100 0.021 0.000 0.950 155 G HN -0.337 7.974 8.290 0.035 0.000 0.504 156 M N -0.346 119.261 119.600 0.011 0.000 2.250 156 M HA -0.202 4.267 4.480 -0.017 0.000 0.325 156 M C -1.198 175.110 176.300 0.014 0.000 1.084 156 M CA 0.778 56.078 55.300 -0.000 0.000 1.161 156 M CB 1.049 33.648 32.600 -0.002 0.000 1.481 156 M HN -0.013 8.284 8.290 0.012 0.000 0.449 157 A N 3.429 126.243 122.820 -0.010 0.000 2.530 157 A HA 0.294 4.630 4.320 0.028 0.000 0.288 157 A C -2.227 175.342 177.584 -0.024 0.000 1.172 157 A CA -1.320 50.715 52.037 -0.004 0.000 0.733 157 A CB 2.999 21.990 19.000 -0.015 0.000 1.320 157 A HN 0.057 8.186 8.150 -0.034 0.000 0.419 158 D N -0.827 119.567 120.400 -0.010 0.000 2.165 158 D HA 0.016 4.652 4.640 -0.007 0.000 0.213 158 D C 0.541 176.816 176.300 -0.042 0.000 0.983 158 D CA 2.552 56.547 54.000 -0.009 0.000 0.881 158 D CB 1.373 42.180 40.800 0.013 0.000 1.028 158 D HN 0.110 8.406 8.370 0.007 0.078 0.457 159 I N 1.346 121.897 120.570 -0.032 0.000 2.291 159 I HA -0.070 4.236 4.170 -0.094 -0.192 0.292 159 I C -1.526 174.405 176.117 -0.310 0.000 1.064 159 I CA 0.015 61.262 61.300 -0.088 0.000 1.269 159 I CB -0.128 37.897 38.000 0.042 0.000 1.418 159 I HN 0.376 8.503 8.210 0.032 0.102 0.485 160 L N 8.619 129.672 121.223 -0.284 0.000 2.307 160 L HA 0.413 4.580 4.340 -0.528 -0.144 0.284 160 L C -1.372 175.312 176.870 -0.311 0.000 1.023 160 L CA -1.297 53.327 54.840 -0.359 0.000 0.810 160 L CB 2.180 44.103 42.059 -0.227 0.000 1.231 160 L HN -0.157 8.077 8.230 -0.193 -0.119 0.423 161 V N 6.011 125.698 119.914 -0.378 0.000 2.347 161 V HA 0.135 4.232 4.120 -0.038 0.000 0.280 161 V C -1.705 174.239 176.094 -0.250 0.000 1.021 161 V CA -1.614 60.558 62.300 -0.213 0.000 0.847 161 V CB 0.322 32.014 31.823 -0.218 0.000 0.990 161 V HN 0.790 8.661 8.190 -0.532 0.000 0.444 162 V N 7.651 127.454 119.914 -0.184 0.000 2.769 162 V HA 0.398 4.456 4.120 -0.103 0.000 0.312 162 V C -1.619 174.364 176.094 -0.185 0.000 1.061 162 V CA -1.980 60.228 62.300 -0.153 0.000 0.931 162 V CB 3.347 35.124 31.823 -0.077 0.000 1.010 162 V HN 0.505 8.677 8.190 -0.030 0.000 0.433 163 F N 5.457 125.457 119.950 0.083 0.000 2.385 163 F HA 0.187 5.010 4.527 0.327 -0.100 0.360 163 F C -0.402 175.462 175.800 0.107 0.000 1.122 163 F CA -0.627 57.454 58.000 0.135 0.000 1.090 163 F CB 0.887 39.866 39.000 -0.034 0.000 1.150 163 F HN -0.434 8.260 8.300 0.333 -0.195 0.472 164 A N 3.636 126.645 122.820 0.315 0.000 2.593 164 A HA 0.406 4.775 4.320 0.081 0.000 0.290 164 A C -2.677 174.988 177.584 0.135 0.000 1.126 164 A CA -1.336 50.721 52.037 0.034 0.000 0.695 164 A CB 3.649 22.441 19.000 -0.348 0.000 1.290 164 A HN 0.882 9.275 8.150 0.587 0.109 0.414 165 R N -1.632 118.913 120.500 0.076 0.000 2.540 165 R HA 0.140 4.755 4.340 0.458 0.000 0.287 165 R C 0.498 176.899 176.300 0.169 0.000 0.980 165 R CA -1.915 54.328 56.100 0.239 0.000 0.966 165 R CB 1.263 31.665 30.300 0.170 0.000 1.106 165 R HN 0.131 8.382 8.270 -0.033 0.000 0.480 166 G N -0.260 108.782 108.800 0.402 0.000 2.109 166 G HA2 -0.259 3.586 3.960 -0.191 0.000 0.249 166 G HA3 -0.259 3.771 3.960 0.117 0.000 0.249 166 G C -1.386 173.495 174.900 -0.032 0.000 1.126 166 G CA 1.029 46.168 45.100 0.065 0.000 0.923 166 G HN 0.176 8.852 8.290 0.644 0.000 0.439 167 A N 4.405 127.143 122.820 -0.137 0.000 2.511 167 A HA -0.095 4.187 4.320 -0.063 0.000 0.201 167 A C -0.180 177.329 177.584 -0.125 0.000 1.628 167 A CA 0.762 52.751 52.037 -0.082 0.000 1.578 167 A CB 0.586 19.573 19.000 -0.022 0.000 1.443 167 A HN 0.229 8.239 8.150 -0.234 0.000 0.514 168 H N 0.362 119.335 119.070 -0.162 0.000 2.521 168 H HA -0.130 4.360 4.556 -0.110 0.000 0.286 168 H C 0.277 175.525 175.328 -0.134 0.000 1.034 168 H CA 1.113 57.081 56.048 -0.133 0.000 1.278 168 H CB 0.286 29.970 29.762 -0.131 0.000 1.386 168 H HN 0.310 8.622 8.280 0.054 0.000 0.567 169 G N -1.277 107.010 108.800 -0.855 0.000 2.623 169 G HA2 -0.167 3.473 3.960 -0.532 0.000 0.085 169 G HA3 -0.167 3.315 3.960 -0.797 0.000 0.085 169 G C -1.953 172.445 174.900 -0.836 0.000 1.116 169 G CA 0.163 44.812 45.100 -0.752 0.000 1.200 169 G HN -0.425 7.406 8.290 -0.605 0.096 0.556 170 D N -0.804 118.970 120.400 -1.044 0.000 2.981 170 D HA -0.376 3.126 4.640 -1.898 0.000 0.223 170 D C -1.658 173.782 176.300 -1.434 0.000 1.151 170 D CA 1.216 54.243 54.000 -1.622 0.000 0.827 170 D CB -0.430 39.092 40.800 -2.130 0.000 1.101 170 D HN 0.296 8.153 8.370 -0.856 0.000 0.426 171 F N -5.615 114.118 119.950 -0.362 0.000 2.912 171 F HA -0.359 4.048 4.527 -0.200 0.000 0.349 171 F C -0.791 174.941 175.800 -0.115 0.000 0.986 171 F CA -0.316 57.561 58.000 -0.205 0.000 1.216 171 F CB -3.221 35.711 39.000 -0.114 0.000 1.406 171 F HN -0.281 7.542 8.300 -0.741 0.033 0.709 172 H N -5.634 113.357 119.070 -0.132 0.000 2.826 172 H HA -0.345 4.137 4.556 -0.124 0.000 0.306 172 H C -0.053 175.199 175.328 -0.128 0.000 1.235 172 H CA 0.612 56.599 56.048 -0.102 0.000 1.150 172 H CB -1.751 27.995 29.762 -0.026 0.000 1.409 172 H HN -0.056 7.995 8.280 -0.382 0.000 0.420 173 A N -3.817 118.876 122.820 -0.212 0.000 1.641 173 A HA -0.454 3.534 4.320 -0.495 0.034 0.211 173 A C -0.855 176.724 177.584 -0.007 0.000 1.300 173 A CA 0.880 52.796 52.037 -0.201 0.000 0.653 173 A CB -0.996 17.991 19.000 -0.020 0.000 1.164 173 A HN 0.058 7.858 8.150 -0.401 0.110 0.206 174 F N 1.226 121.157 119.950 -0.032 0.000 1.982 174 F HA -0.200 4.359 4.527 0.052 0.000 0.299 174 F C -0.087 175.703 175.800 -0.016 0.000 1.290 174 F CA 0.185 58.181 58.000 -0.005 0.000 1.182 174 F CB -0.180 38.792 39.000 -0.047 0.000 0.951 174 F HN -0.403 7.210 8.300 -1.144 0.000 0.513 175 D N -1.091 119.491 120.400 0.304 0.000 2.553 175 D HA -0.011 4.679 4.640 0.083 0.000 0.249 175 D C -0.767 175.545 176.300 0.020 0.000 1.062 175 D CA -0.901 53.123 54.000 0.039 0.000 1.085 175 D CB 3.401 44.123 40.800 -0.129 0.000 1.350 175 D HN -0.375 8.037 8.370 0.070 0.000 0.575 176 G N -5.411 103.349 108.800 -0.067 0.000 5.302 176 G HA2 0.095 4.005 3.960 -0.084 0.000 0.223 176 G HA3 0.095 4.053 3.960 -0.004 0.000 0.223 176 G C -1.289 173.451 174.900 -0.266 0.000 0.832 176 G CA 0.088 45.133 45.100 -0.093 0.000 0.714 176 G HN 0.192 8.424 8.290 -0.097 0.000 0.444 177 K N -2.406 117.770 120.400 -0.374 0.000 2.617 177 K HA 0.271 3.931 4.320 -1.101 0.000 0.184 177 K C -1.183 175.148 176.600 -0.449 0.000 1.295 177 K CA -0.643 55.296 56.287 -0.580 0.000 1.112 177 K CB 0.477 32.801 32.500 -0.293 0.000 1.069 177 K HN 0.185 8.746 8.250 -0.296 -0.489 0.570 178 G N -1.658 106.885 108.800 -0.427 0.000 2.439 178 G HA2 -0.171 3.581 3.960 -0.409 0.000 0.186 178 G HA3 -0.171 3.646 3.960 -0.239 0.000 0.186 178 G C -1.560 173.075 174.900 -0.441 0.000 1.260 178 G CA -0.017 44.862 45.100 -0.367 0.000 1.020 178 G HN -0.495 7.834 8.290 -0.440 -0.303 0.470 179 G N -0.101 108.478 108.800 -0.368 0.000 2.634 179 G HA2 -0.323 3.459 3.960 -0.297 0.000 0.309 179 G HA3 -0.323 3.451 3.960 -0.310 0.000 0.309 179 G C -0.289 174.160 174.900 -0.753 0.000 1.265 179 G CA 0.285 45.137 45.100 -0.413 0.000 0.998 179 G HN -0.281 7.874 8.290 -0.225 0.000 0.551 180 I N -3.004 117.204 120.570 -0.603 0.000 3.205 180 I HA -0.234 3.622 4.170 -0.524 0.000 0.287 180 I C -0.652 175.033 176.117 -0.720 0.000 1.266 180 I CA 1.199 62.127 61.300 -0.620 0.000 1.378 180 I CB 0.597 38.240 38.000 -0.595 0.000 1.347 180 I HN -0.191 7.751 8.210 -0.447 0.000 0.603 181 L N 0.225 121.158 121.223 -0.483 0.000 2.526 181 L HA 0.180 4.269 4.340 -0.530 -0.067 0.210 181 L C -0.544 176.297 176.870 -0.048 0.000 1.048 181 L CA 0.671 55.329 54.840 -0.304 0.000 0.852 181 L CB 1.600 43.630 42.059 -0.048 0.000 1.128 181 L HN 0.308 8.330 8.230 -0.347 0.000 0.482 182 A N -6.422 116.262 122.820 -0.227 0.000 2.456 182 A HA 0.401 4.601 4.320 -0.408 -0.125 0.294 182 A C -2.354 175.041 177.584 -0.314 0.000 1.057 182 A CA -0.436 51.349 52.037 -0.420 0.000 0.623 182 A CB 1.966 20.310 19.000 -1.093 0.000 1.338 182 A HN -0.532 7.479 8.150 -0.232 0.000 0.464 183 H N -5.513 113.241 119.070 -0.526 0.000 3.042 183 H HA 0.368 4.686 4.556 -0.430 -0.020 0.346 183 H C -2.451 172.685 175.328 -0.320 0.000 1.294 183 H CA -1.275 54.533 56.048 -0.400 0.000 1.141 183 H CB 2.456 32.035 29.762 -0.304 0.000 1.872 183 H HN 0.076 8.160 8.280 -0.327 0.000 0.541 184 A N 0.141 122.664 122.820 -0.496 0.000 2.498 184 A HA 0.651 4.968 4.320 -0.274 -0.162 0.298 184 A C -2.052 175.338 177.584 -0.324 0.000 1.075 184 A CA -1.572 50.262 52.037 -0.339 0.000 0.714 184 A CB 3.174 22.076 19.000 -0.163 0.000 1.299 184 A HN 0.108 7.900 8.150 -0.596 0.000 0.407 185 F N 0.033 119.780 119.950 -0.338 0.000 2.321 185 F HA 0.184 4.573 4.527 -0.230 0.000 0.318 185 F C 1.190 176.919 175.800 -0.119 0.000 1.129 185 F CA -0.698 57.168 58.000 -0.223 0.000 1.074 185 F CB 2.105 40.995 39.000 -0.184 0.000 1.432 185 F HN 0.120 8.510 8.300 0.149 0.000 0.502 186 G N -0.757 108.111 108.800 0.114 0.000 2.485 186 G HA2 0.135 4.132 3.960 0.063 0.000 0.260 186 G HA3 0.135 4.133 3.960 0.064 0.000 0.260 186 G C -1.912 173.030 174.900 0.069 0.000 1.459 186 G CA -0.808 44.337 45.100 0.074 0.000 1.060 186 G HN 0.194 8.588 8.290 0.174 0.000 0.546 187 P HA -0.204 4.233 4.420 0.028 0.000 0.330 187 P C 0.461 177.775 177.300 0.023 0.000 1.436 187 P CA 0.397 63.518 63.100 0.035 0.000 0.845 187 P CB 0.513 32.236 31.700 0.039 0.000 2.027 188 G N -2.438 106.368 108.800 0.011 0.000 2.578 188 G HA2 -0.151 3.803 3.960 -0.010 0.000 0.232 188 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.232 188 G C -1.778 173.115 174.900 -0.013 0.000 1.176 188 G CA -0.293 44.804 45.100 -0.005 0.000 0.968 188 G HN 0.184 8.482 8.290 0.014 0.000 0.583 189 S N 2.380 118.063 115.700 -0.028 0.000 2.565 189 S HA 0.158 4.614 4.470 -0.023 0.000 0.269 189 S C 0.528 175.094 174.600 -0.057 0.000 1.153 189 S CA -0.561 57.620 58.200 -0.033 0.000 0.835 189 S CB 1.392 64.577 63.200 -0.026 0.000 1.122 189 S HN -0.066 8.222 8.310 -0.037 0.000 0.462 190 G N 2.854 111.619 108.800 -0.058 0.000 2.595 190 G HA2 -0.370 3.548 3.960 -0.070 0.000 0.297 190 G HA3 -0.370 3.544 3.960 -0.077 0.000 0.297 190 G C -0.141 174.693 174.900 -0.110 0.000 1.181 190 G CA 1.056 46.109 45.100 -0.078 0.000 0.963 190 G HN 0.412 8.677 8.290 -0.042 0.000 0.541 191 I N 5.494 125.979 120.570 -0.142 0.000 2.286 191 I HA -0.214 4.029 4.170 -0.207 -0.197 0.248 191 I C 0.991 176.977 176.117 -0.219 0.000 1.115 191 I CA 1.662 62.835 61.300 -0.212 0.000 1.392 191 I CB 0.291 38.130 38.000 -0.269 0.000 1.065 191 I HN -0.058 8.074 8.210 -0.129 0.000 0.418 192 G N -3.319 105.392 108.800 -0.149 0.000 2.365 192 G HA2 -0.137 3.762 3.960 -0.102 0.000 0.249 192 G HA3 -0.137 3.933 3.960 -0.048 -0.139 0.249 192 G C -0.680 174.184 174.900 -0.060 0.000 1.288 192 G CA 0.807 45.854 45.100 -0.087 0.000 0.887 192 G HN -0.376 7.779 8.290 -0.131 0.056 0.524 193 G N 4.903 113.690 108.800 -0.022 0.000 2.195 193 G HA2 -0.355 3.674 3.960 0.001 0.000 0.224 193 G HA3 -0.355 3.583 3.960 -0.036 0.000 0.224 193 G C -0.760 174.100 174.900 -0.066 0.000 0.990 193 G CA -0.285 44.798 45.100 -0.027 0.000 0.639 193 G HN -0.263 8.052 8.290 0.043 0.000 0.514 194 D N 1.989 122.326 120.400 -0.105 0.000 2.387 194 D HA 0.473 5.257 4.640 -0.137 -0.226 0.251 194 D C -1.672 174.560 176.300 -0.114 0.000 1.141 194 D CA -0.738 53.181 54.000 -0.135 0.000 0.987 194 D CB 1.368 42.060 40.800 -0.180 0.000 1.116 194 D HN -0.395 7.833 8.370 -0.124 0.067 0.491 195 A N -2.949 119.812 122.820 -0.099 0.000 2.527 195 A HA 0.772 5.071 4.320 -0.180 -0.086 0.293 195 A C -2.808 174.767 177.584 -0.014 0.000 1.117 195 A CA -1.648 50.312 52.037 -0.128 0.000 0.723 195 A CB 3.988 22.863 19.000 -0.208 0.000 1.313 195 A HN 0.615 8.716 8.150 -0.082 0.000 0.411 196 H N 0.979 120.022 119.070 -0.045 0.000 2.609 196 H HA 1.057 5.931 4.556 0.077 -0.271 0.344 196 H C -1.747 173.570 175.328 -0.018 0.000 1.040 196 H CA -3.399 52.699 56.048 0.084 0.000 1.216 196 H CB 3.107 33.017 29.762 0.247 0.000 1.529 196 H HN 0.684 8.845 8.280 -0.018 0.108 0.519 197 F N 4.600 124.670 119.950 0.200 0.000 2.436 197 F HA 0.359 5.126 4.527 0.170 -0.138 0.340 197 F C 0.390 176.511 175.800 0.535 0.000 1.113 197 F CA -2.951 55.193 58.000 0.239 0.000 1.022 197 F CB 1.866 40.849 39.000 -0.027 0.000 1.128 197 F HN 0.277 8.963 8.300 0.644 0.000 0.466 198 D N 1.875 122.630 120.400 0.591 0.000 2.422 198 D HA -0.083 5.182 4.640 0.674 -0.221 0.263 198 D C 1.243 177.958 176.300 0.691 0.000 1.334 198 D CA -0.043 54.267 54.000 0.517 0.000 1.105 198 D CB -1.340 39.466 40.800 0.009 0.000 1.107 198 D HN 0.411 8.901 8.370 0.380 0.108 0.522 199 E N 4.345 124.905 120.200 0.600 0.000 2.152 199 E HA -0.326 4.439 4.350 0.691 0.000 0.192 199 E C 0.158 177.009 176.600 0.418 0.000 0.983 199 E CA 1.900 58.622 56.400 0.536 0.000 0.818 199 E CB -0.023 29.871 29.700 0.325 0.000 0.758 199 E HN 0.367 9.022 8.360 0.619 0.077 0.467 200 D N -2.931 117.631 120.400 0.270 0.000 2.157 200 D HA -0.237 4.491 4.640 0.147 0.000 0.191 200 D C 0.686 177.004 176.300 0.030 0.000 1.004 200 D CA 2.723 56.808 54.000 0.141 0.000 0.854 200 D CB 0.001 40.862 40.800 0.102 0.000 0.936 200 D HN 0.204 8.744 8.370 0.282 0.000 0.446 201 E N -2.402 117.739 120.200 -0.099 0.000 2.478 201 E HA -0.255 3.610 4.350 -0.986 -0.106 0.262 201 E C -0.914 175.492 176.600 -0.323 0.000 1.243 201 E CA 0.311 56.385 56.400 -0.543 0.000 1.039 201 E CB 0.683 30.031 29.700 -0.586 0.000 0.983 201 E HN -0.921 7.448 8.360 0.002 -0.008 0.479 202 F N -1.774 118.172 119.950 -0.007 0.000 2.361 202 F HA 0.276 4.918 4.527 0.192 0.000 0.364 202 F C -0.454 175.355 175.800 0.014 0.000 1.120 202 F CA -1.791 56.251 58.000 0.070 0.000 1.102 202 F CB -0.171 38.849 39.000 0.034 0.000 1.183 202 F HN 0.032 7.532 8.300 -1.332 0.000 0.476 203 W N 4.721 126.122 121.300 0.168 0.000 2.381 203 W HA 0.362 5.107 4.660 0.142 0.000 0.329 203 W C 0.346 176.950 176.519 0.141 0.000 1.157 203 W CA -1.161 56.271 57.345 0.144 0.000 1.240 203 W CB 1.691 31.231 29.460 0.134 0.000 1.199 203 W HN 0.104 8.691 8.180 0.679 0.000 0.579 204 T N 1.022 115.789 114.554 0.355 0.000 2.841 204 T HA 0.414 4.893 4.350 0.215 0.000 0.285 204 T C -0.697 174.148 174.700 0.241 0.000 0.991 204 T CA -1.187 61.058 62.100 0.242 0.000 0.966 204 T CB 1.788 70.758 68.868 0.171 0.000 0.962 204 T HN 0.860 9.312 8.240 0.354 0.000 0.438 205 T N 3.264 117.936 114.554 0.197 0.000 2.799 205 T HA 0.319 4.787 4.350 0.197 0.000 0.286 205 T C 0.469 175.297 174.700 0.214 0.000 0.973 205 T CA -0.651 61.558 62.100 0.182 0.000 1.035 205 T CB 0.802 69.750 68.868 0.133 0.000 0.932 205 T HN 0.316 8.658 8.240 0.170 0.000 0.469 206 H N 4.550 123.657 119.070 0.062 0.000 4.761 206 H HA -0.329 4.232 4.556 0.007 0.000 0.083 206 H C -1.533 173.816 175.328 0.033 0.000 0.591 206 H CA 2.096 58.156 56.048 0.020 0.000 1.065 206 H CB -0.368 29.387 29.762 -0.012 0.000 0.453 206 H HN 0.767 9.145 8.280 0.163 0.000 0.755 207 S N -2.976 112.842 115.700 0.197 0.000 2.680 207 S HA 0.049 4.594 4.470 0.126 0.000 0.284 207 S C -1.687 172.964 174.600 0.085 0.000 1.055 207 S CA -0.084 58.185 58.200 0.114 0.000 0.849 207 S CB 1.650 64.879 63.200 0.048 0.000 1.068 207 S HN -0.269 8.057 8.310 0.191 0.099 0.453 208 G N -0.062 108.777 108.800 0.064 0.000 2.234 208 G HA2 -0.117 3.854 3.960 0.019 0.000 0.153 208 G HA3 -0.117 3.876 3.960 0.056 0.000 0.153 208 G C -1.302 173.623 174.900 0.042 0.000 1.013 208 G CA -0.204 44.923 45.100 0.045 0.000 0.712 208 G HN 0.330 8.656 8.290 0.060 0.000 0.491 209 G N -0.232 108.597 108.800 0.048 0.000 2.061 209 G HA2 -0.146 3.782 3.960 -0.053 0.000 0.059 209 G HA3 -0.146 3.838 3.960 0.040 0.000 0.059 209 G C -1.571 173.402 174.900 0.122 0.000 1.013 209 G CA -0.033 45.088 45.100 0.035 0.000 1.185 209 G HN -0.494 7.844 8.290 0.079 0.000 0.410 210 T N 1.948 116.582 114.554 0.134 0.000 2.806 210 T HA 0.191 4.713 4.350 0.287 0.000 0.290 210 T C -0.498 174.374 174.700 0.286 0.000 0.966 210 T CA -0.990 61.233 62.100 0.205 0.000 1.060 210 T CB 1.445 70.325 68.868 0.020 0.000 0.927 210 T HN -0.004 8.288 8.240 0.086 0.000 0.485 211 N N 4.154 123.049 118.700 0.325 0.000 2.492 211 N HA 0.296 5.446 4.740 0.331 -0.212 0.289 211 N C 0.534 176.311 175.510 0.445 0.000 1.133 211 N CA -2.071 51.184 53.050 0.342 0.000 0.961 211 N CB 2.479 41.120 38.487 0.256 0.000 1.186 211 N HN 0.043 8.621 8.380 0.330 0.000 0.493 212 L N 1.163 122.623 121.223 0.394 0.000 2.240 212 L HA -0.125 4.520 4.340 0.507 0.000 0.211 212 L C 0.661 177.710 176.870 0.299 0.000 1.106 212 L CA 1.924 56.977 54.840 0.356 0.000 0.793 212 L CB -0.717 41.455 42.059 0.188 0.000 0.927 212 L HN 0.541 8.975 8.230 0.341 0.000 0.446 213 F N -0.557 119.459 119.950 0.109 0.000 2.069 213 F HA -0.308 4.210 4.527 -0.015 0.000 0.298 213 F C 0.964 176.747 175.800 -0.029 0.000 1.113 213 F CA 3.118 61.112 58.000 -0.010 0.000 1.214 213 F CB -0.322 38.625 39.000 -0.089 0.000 0.978 213 F HN -0.287 8.217 8.300 0.388 0.029 0.474 214 L N -1.687 119.805 121.223 0.448 0.000 1.989 214 L HA -0.390 4.162 4.340 0.354 0.000 0.211 214 L C 1.529 178.614 176.870 0.358 0.000 1.071 214 L CA 3.858 58.924 54.840 0.376 0.000 0.749 214 L CB -0.411 41.871 42.059 0.371 0.000 0.890 214 L HN -0.322 8.438 8.230 0.460 -0.253 0.431 215 T N 0.685 115.494 114.554 0.425 0.000 2.821 215 T HA -0.371 4.243 4.350 0.440 0.000 0.267 215 T C 1.835 176.780 174.700 0.409 0.000 1.046 215 T CA 4.122 66.512 62.100 0.483 0.000 1.139 215 T CB -0.700 68.614 68.868 0.743 0.000 0.871 215 T HN -0.668 7.851 8.240 0.464 0.000 0.454 216 A N 2.542 125.517 122.820 0.257 0.000 1.902 216 A HA -0.338 4.099 4.320 0.195 0.000 0.217 216 A C 1.930 179.528 177.584 0.023 0.000 1.181 216 A CA 3.307 55.392 52.037 0.080 0.000 0.623 216 A CB -0.878 18.041 19.000 -0.136 0.000 0.818 216 A HN 0.735 8.829 8.150 0.230 0.193 0.443 217 V N -1.203 118.706 119.914 -0.007 0.000 2.307 217 V HA -0.527 3.844 4.120 0.419 0.000 0.245 217 V C 1.639 178.072 176.094 0.564 0.000 1.045 217 V CA 4.751 67.214 62.300 0.272 0.000 1.024 217 V CB -0.983 30.877 31.823 0.062 0.000 0.651 217 V HN 0.183 8.303 8.190 -0.117 0.000 0.449 218 H N 1.452 120.712 119.070 0.317 0.000 2.293 218 H HA -0.350 4.400 4.556 0.322 0.000 0.300 218 H C 2.538 177.985 175.328 0.198 0.000 1.082 218 H CA 3.081 59.302 56.048 0.288 0.000 1.308 218 H CB 0.531 30.469 29.762 0.293 0.000 1.375 218 H HN -0.342 8.205 8.280 0.445 0.000 0.495 219 E N -1.781 118.579 120.200 0.265 0.000 2.085 219 E HA -0.315 4.078 4.350 0.072 0.000 0.194 219 E C 2.632 179.239 176.600 0.012 0.000 0.994 219 E CA 2.394 58.851 56.400 0.096 0.000 0.801 219 E CB -0.669 29.070 29.700 0.065 0.000 0.743 219 E HN 0.294 8.707 8.360 0.282 0.116 0.453 220 I N -0.521 119.985 120.570 -0.105 0.000 2.202 220 I HA -0.428 3.540 4.170 -0.337 0.000 0.242 220 I C 2.072 177.739 176.117 -0.750 0.000 1.091 220 I CA 3.940 64.976 61.300 -0.441 0.000 1.368 220 I CB -0.620 36.991 38.000 -0.648 0.000 1.058 220 I HN 0.172 8.272 8.210 0.001 0.110 0.410 221 G N -1.194 107.059 108.800 -0.911 0.000 2.450 221 G HA2 -0.355 2.218 3.960 -2.311 0.000 0.220 221 G HA3 -0.355 3.145 3.960 -0.767 0.000 0.220 221 G C 1.108 175.724 174.900 -0.473 0.000 1.130 221 G CA 1.965 46.315 45.100 -1.249 0.000 0.760 221 G HN 0.121 8.049 8.290 -0.425 0.107 0.557 222 H N -1.217 117.766 119.070 -0.144 0.000 2.387 222 H HA -0.121 4.502 4.556 0.112 0.000 0.299 222 H C 1.364 176.641 175.328 -0.085 0.000 1.090 222 H CA 3.138 59.184 56.048 -0.002 0.000 1.332 222 H CB 0.285 30.072 29.762 0.042 0.000 1.386 222 H HN -0.449 7.710 8.280 -0.000 0.121 0.516 223 S N -2.567 113.106 115.700 -0.046 0.000 2.345 223 S HA -0.216 4.245 4.470 -0.014 0.000 0.219 223 S C 1.085 175.617 174.600 -0.113 0.000 1.031 223 S CA 3.363 61.516 58.200 -0.078 0.000 0.984 223 S CB 0.561 63.689 63.200 -0.121 0.000 0.874 223 S HN -0.544 7.585 8.310 -0.110 0.115 0.451 224 L N -5.032 116.034 121.223 -0.262 0.000 2.185 224 L HA 0.247 4.534 4.340 -0.088 0.000 0.198 224 L C 0.502 177.302 176.870 -0.118 0.000 1.079 224 L CA 0.823 55.545 54.840 -0.197 0.000 0.780 224 L CB 0.172 42.067 42.059 -0.273 0.000 0.955 224 L HN -0.502 7.489 8.230 -0.399 0.000 0.462 225 G N -1.988 106.620 108.800 -0.320 0.000 2.464 225 G HA2 -0.217 3.821 3.960 0.131 0.000 0.231 225 G HA3 -0.217 3.554 3.960 -0.344 -0.017 0.231 225 G C 0.142 175.077 174.900 0.058 0.000 1.267 225 G CA 0.158 45.187 45.100 -0.118 0.000 0.863 225 G HN -0.948 6.854 8.290 -0.660 0.092 0.559 226 L N 2.671 124.008 121.223 0.191 0.000 2.776 226 L HA -0.009 4.442 4.340 0.186 0.000 0.165 226 L C 1.692 178.667 176.870 0.176 0.000 1.145 226 L CA 0.513 55.466 54.840 0.189 0.000 1.230 226 L CB -0.247 41.924 42.059 0.187 0.000 2.044 226 L HN 0.105 8.491 8.230 0.260 0.000 0.484 227 G N -3.282 105.619 108.800 0.168 0.000 2.661 227 G HA2 -0.142 3.933 3.960 0.192 0.000 0.272 227 G HA3 -0.142 3.904 3.960 0.143 0.000 0.272 227 G C -0.664 174.437 174.900 0.335 0.000 1.296 227 G CA -0.151 45.071 45.100 0.204 0.000 0.998 227 G HN -0.128 8.246 8.290 0.140 0.000 0.553 228 H N -1.828 117.266 119.070 0.040 0.000 2.760 228 H HA 0.239 4.813 4.556 0.031 0.000 0.301 228 H C 0.634 175.987 175.328 0.041 0.000 1.498 228 H CA -1.336 54.738 56.048 0.042 0.000 1.525 228 H CB 1.647 31.452 29.762 0.071 0.000 1.771 228 H HN -0.025 8.400 8.280 0.243 0.000 0.827 229 S N -1.328 114.464 115.700 0.153 0.000 2.499 229 S HA -0.128 4.380 4.470 0.062 0.000 0.225 229 S C 0.204 174.862 174.600 0.097 0.000 1.050 229 S CA 0.764 59.007 58.200 0.073 0.000 0.928 229 S CB 1.246 64.441 63.200 -0.008 0.000 0.803 229 S HN 0.226 8.616 8.310 0.133 0.000 0.506 230 S N -0.751 115.049 115.700 0.166 0.000 3.391 230 S HA -0.172 4.435 4.470 0.227 0.000 0.283 230 S C -2.146 172.538 174.600 0.140 0.000 1.272 230 S CA 1.202 59.501 58.200 0.165 0.000 0.912 230 S CB -0.446 62.821 63.200 0.112 0.000 1.109 230 S HN 0.033 8.484 8.310 0.235 0.000 0.648 231 D N 1.055 121.523 120.400 0.113 0.000 2.964 231 D HA 0.349 5.032 4.640 0.072 0.000 0.234 231 D C -2.378 173.875 176.300 -0.079 0.000 1.223 231 D CA -1.117 52.903 54.000 0.033 0.000 0.889 231 D CB 1.762 42.545 40.800 -0.028 0.000 1.609 231 D HN -0.600 7.766 8.370 0.077 0.050 0.523 232 P HA -0.016 4.278 4.420 -0.211 0.000 0.245 232 P C -1.468 175.598 177.300 -0.389 0.000 1.670 232 P CA 0.801 63.827 63.100 -0.124 0.000 1.146 232 P CB -1.437 30.326 31.700 0.105 0.000 1.954 233 K N -2.582 117.361 120.400 -0.763 0.000 1.796 233 K HA -0.038 4.014 4.320 -0.447 0.000 0.105 233 K C -0.743 175.533 176.600 -0.540 0.000 2.302 233 K CA 0.222 56.204 56.287 -0.508 0.000 1.130 233 K CB 0.274 32.604 32.500 -0.283 0.000 2.552 233 K HN 0.371 7.894 8.250 -1.124 0.052 0.410 234 A N 2.769 125.252 122.820 -0.561 0.000 2.366 234 A HA 0.217 4.354 4.320 -0.306 0.000 0.272 234 A C -0.142 177.200 177.584 -0.403 0.000 1.135 234 A CA -1.067 50.745 52.037 -0.376 0.000 0.804 234 A CB 1.375 20.235 19.000 -0.233 0.000 1.064 234 A HN -0.119 7.684 8.150 -0.577 0.000 0.499 235 V N 6.166 125.927 119.914 -0.255 0.000 1.959 235 V HA -0.137 3.953 4.120 -0.051 0.000 0.242 235 V C -1.554 174.433 176.094 -0.178 0.000 1.613 235 V CA 0.954 63.190 62.300 -0.107 0.000 1.566 235 V CB -1.819 30.003 31.823 -0.002 0.000 1.547 235 V HN 0.761 8.796 8.190 -0.258 0.000 0.503 236 M N 1.176 120.600 119.600 -0.292 0.000 1.522 236 M HA -0.040 3.452 4.480 -1.646 0.000 0.255 236 M C -1.593 174.480 176.300 -0.379 0.000 0.862 236 M CA 0.571 55.351 55.300 -0.866 0.000 0.959 236 M CB 2.589 34.599 32.600 -0.985 0.000 1.945 236 M HN 0.190 8.419 8.290 -0.002 0.059 0.749 237 F N 1.283 121.111 119.950 -0.203 0.000 2.628 237 F HA -0.113 4.573 4.527 0.266 0.000 0.362 237 F C -1.744 174.213 175.800 0.262 0.000 1.106 237 F CA -2.233 55.835 58.000 0.112 0.000 1.333 237 F CB -1.786 37.246 39.000 0.053 0.000 0.996 237 F HN -0.607 7.854 8.300 0.269 0.000 0.608 238 P HA -0.143 4.450 4.420 0.287 0.000 0.215 238 P C -0.520 176.639 177.300 -0.235 0.000 1.157 238 P CA 1.153 64.302 63.100 0.082 0.000 0.868 238 P CB 0.383 32.128 31.700 0.075 0.000 0.788 239 T N 0.093 114.300 114.554 -0.578 0.000 2.800 239 T HA -0.221 3.977 4.350 -0.252 0.000 0.283 239 T C -1.085 173.184 174.700 -0.717 0.000 0.999 239 T CA 0.859 62.600 62.100 -0.598 0.000 1.176 239 T CB 0.475 68.989 68.868 -0.590 0.000 0.973 239 T HN -0.484 7.503 8.240 -0.423 0.000 0.519 240 Y N 7.448 127.555 120.300 -0.322 0.000 2.310 240 Y HA -0.037 4.434 4.550 -0.131 0.000 0.326 240 Y C -0.848 174.982 175.900 -0.118 0.000 1.151 240 Y CA 0.487 58.491 58.100 -0.159 0.000 1.195 240 Y CB 1.030 39.446 38.460 -0.074 0.000 1.210 240 Y HN -0.069 8.209 8.280 -0.003 0.000 0.483 241 K N 9.747 129.638 120.400 -0.848 0.000 2.690 241 K HA 0.142 3.976 4.320 -0.810 0.000 0.264 241 K C -2.014 174.098 176.600 -0.813 0.000 1.040 241 K CA -0.749 55.091 56.287 -0.745 0.000 0.946 241 K CB 1.646 33.960 32.500 -0.310 0.000 1.268 241 K HN 0.189 7.888 8.250 -0.919 0.000 0.473 242 Y N 1.598 121.576 120.300 -0.537 0.000 2.802 242 Y HA -0.211 4.192 4.550 -0.245 0.000 0.333 242 Y C -0.846 175.013 175.900 -0.069 0.000 1.244 242 Y CA -0.063 57.910 58.100 -0.211 0.000 1.558 242 Y CB -0.112 38.356 38.460 0.012 0.000 1.233 242 Y HN -0.088 7.564 8.280 -1.046 0.000 0.547 243 V N 5.355 125.326 119.914 0.094 0.000 2.624 243 V HA 0.135 4.315 4.120 0.101 0.000 0.294 243 V C -1.694 174.472 176.094 0.121 0.000 1.077 243 V CA -1.431 60.922 62.300 0.089 0.000 0.905 243 V CB 2.606 34.456 31.823 0.045 0.000 1.025 243 V HN -0.042 8.203 8.190 0.091 0.000 0.440 244 D N 8.006 128.471 120.400 0.108 0.000 2.472 244 D HA -0.054 4.640 4.640 0.090 0.000 0.237 244 D C 1.359 177.677 176.300 0.030 0.000 1.141 244 D CA 0.043 54.088 54.000 0.075 0.000 0.875 244 D CB 1.567 42.410 40.800 0.071 0.000 1.192 244 D HN 0.055 8.497 8.370 0.118 0.000 0.450 245 I N 4.057 124.576 120.570 -0.085 0.000 2.479 245 I HA -0.488 3.577 4.170 -0.176 0.000 0.258 245 I C 2.052 178.096 176.117 -0.121 0.000 1.165 245 I CA 2.344 63.474 61.300 -0.284 0.000 1.422 245 I CB -0.491 37.016 38.000 -0.822 0.000 1.087 245 I HN 0.313 8.474 8.210 -0.082 0.000 0.441 246 N N 0.460 119.125 118.700 -0.059 0.000 2.137 246 N HA -0.244 4.476 4.740 -0.034 0.000 0.190 246 N C 0.994 176.504 175.510 -0.000 0.000 1.017 246 N CA 2.703 55.741 53.050 -0.020 0.000 0.859 246 N CB 0.503 38.994 38.487 0.007 0.000 1.002 246 N HN -0.054 8.605 8.380 -0.053 -0.311 0.428 247 T N -5.114 109.451 114.554 0.019 0.000 3.069 247 T HA 0.074 4.416 4.350 -0.013 0.000 0.252 247 T C -0.310 174.396 174.700 0.010 0.000 1.053 247 T CA -0.596 61.508 62.100 0.007 0.000 0.964 247 T CB 0.782 69.651 68.868 0.002 0.000 1.005 247 T HN -0.084 8.013 8.240 0.031 0.161 0.532 248 F N 5.657 125.554 119.950 -0.089 0.000 2.531 248 F HA -0.231 4.277 4.527 -0.032 0.000 0.340 248 F C -1.322 174.445 175.800 -0.056 0.000 1.247 248 F CA 0.850 58.813 58.000 -0.062 0.000 1.027 248 F CB -0.360 38.587 39.000 -0.089 0.000 1.241 248 F HN -0.605 7.566 8.300 0.147 0.218 0.622 249 R N 8.503 128.685 120.500 -0.532 0.000 2.803 249 R HA 0.335 4.399 4.340 -0.459 0.000 0.276 249 R C -1.974 173.978 176.300 -0.580 0.000 0.978 249 R CA -1.336 54.477 56.100 -0.480 0.000 0.939 249 R CB 3.108 33.263 30.300 -0.242 0.000 1.179 249 R HN -0.166 7.872 8.270 -0.356 0.019 0.472 250 L N 0.810 121.754 121.223 -0.465 0.000 2.362 250 L HA 0.423 4.511 4.340 -0.419 0.000 0.275 250 L C -0.730 175.990 176.870 -0.250 0.000 0.998 250 L CA -1.896 52.704 54.840 -0.399 0.000 0.820 250 L CB 1.051 42.867 42.059 -0.405 0.000 1.270 250 L HN 0.062 8.055 8.230 -0.395 0.000 0.415 251 S N 1.204 116.776 115.700 -0.213 0.000 2.549 251 S HA -0.054 4.332 4.470 -0.140 0.000 0.286 251 S C 1.240 175.767 174.600 -0.121 0.000 1.314 251 S CA -0.176 57.934 58.200 -0.151 0.000 1.062 251 S CB 0.984 64.103 63.200 -0.135 0.000 0.865 251 S HN 0.020 8.191 8.310 -0.231 0.000 0.498 252 A N 5.874 128.638 122.820 -0.093 0.000 1.877 252 A HA -0.366 3.911 4.320 -0.072 0.000 0.216 252 A C 1.981 179.530 177.584 -0.058 0.000 1.186 252 A CA 3.242 55.238 52.037 -0.069 0.000 0.620 252 A CB -0.708 18.259 19.000 -0.054 0.000 0.822 252 A HN 0.830 8.926 8.150 -0.091 0.000 0.443 253 D N -2.200 118.165 120.400 -0.057 0.000 2.123 253 D HA -0.283 4.335 4.640 -0.037 0.000 0.196 253 D C 2.046 178.319 176.300 -0.046 0.000 0.992 253 D CA 3.905 57.878 54.000 -0.046 0.000 0.833 253 D CB -0.609 40.163 40.800 -0.046 0.000 0.954 253 D HN 0.299 8.631 8.370 -0.063 0.000 0.455 254 D N -0.192 120.170 120.400 -0.062 0.000 2.078 254 D HA -0.194 4.422 4.640 -0.040 0.000 0.193 254 D C 2.161 178.438 176.300 -0.038 0.000 0.990 254 D CA 3.165 57.131 54.000 -0.057 0.000 0.827 254 D CB 0.035 40.779 40.800 -0.092 0.000 0.975 254 D HN -0.770 7.438 8.370 -0.079 0.115 0.451 255 I N -3.595 116.938 120.570 -0.061 0.000 2.394 255 I HA -0.376 3.784 4.170 -0.018 0.000 0.251 255 I C 2.159 178.279 176.117 0.004 0.000 1.136 255 I CA 3.156 64.434 61.300 -0.037 0.000 1.425 255 I CB -0.581 37.376 38.000 -0.073 0.000 1.079 255 I HN -0.141 8.014 8.210 -0.092 0.000 0.425 256 R N -0.207 120.286 120.500 -0.013 0.000 2.115 256 R HA -0.211 4.135 4.340 0.009 0.000 0.226 256 R C 3.014 179.311 176.300 -0.005 0.000 1.100 256 R CA 3.602 59.700 56.100 -0.004 0.000 0.980 256 R CB -0.532 29.759 30.300 -0.014 0.000 0.875 256 R HN 0.747 8.791 8.270 -0.031 0.207 0.445 257 G N -0.522 108.269 108.800 -0.014 0.000 2.403 257 G HA2 -0.160 3.779 3.960 -0.036 0.000 0.216 257 G HA3 -0.160 3.783 3.960 -0.029 0.000 0.216 257 G C 0.932 175.802 174.900 -0.051 0.000 1.154 257 G CA 1.669 46.751 45.100 -0.030 0.000 0.784 257 G HN 0.143 8.215 8.290 -0.017 0.207 0.538 258 I N 0.303 120.873 120.570 -0.001 0.000 2.286 258 I HA -0.375 3.722 4.170 -0.120 0.000 0.245 258 I C 0.785 176.927 176.117 0.043 0.000 1.104 258 I CA 3.160 64.470 61.300 0.017 0.000 1.397 258 I CB -0.072 38.055 38.000 0.212 0.000 1.072 258 I HN -0.646 7.579 8.210 0.025 0.000 0.417 259 Q N -1.561 118.302 119.800 0.105 0.000 2.172 259 Q HA -0.378 4.112 4.340 0.250 0.000 0.200 259 Q C 2.152 178.198 176.000 0.076 0.000 0.964 259 Q CA 2.813 58.702 55.803 0.143 0.000 0.855 259 Q CB -0.410 28.396 28.738 0.114 0.000 0.918 259 Q HN -0.268 8.053 8.270 0.085 0.000 0.444 260 S N -0.594 115.111 115.700 0.008 0.000 2.461 260 S HA -0.185 4.396 4.470 0.018 -0.101 0.228 260 S C 1.099 175.670 174.600 -0.049 0.000 1.005 260 S CA 1.865 60.060 58.200 -0.008 0.000 0.942 260 S CB -0.217 62.972 63.200 -0.018 0.000 0.776 260 S HN -0.411 7.793 8.310 0.000 0.106 0.514 261 L N 2.243 123.369 121.223 -0.162 0.000 1.913 261 L HA -0.323 3.917 4.340 -0.166 0.000 0.217 261 L C 1.429 178.197 176.870 -0.170 0.000 1.086 261 L CA 2.712 57.386 54.840 -0.276 0.000 0.772 261 L CB 0.478 42.159 42.059 -0.631 0.000 0.887 261 L HN -0.376 7.744 8.230 -0.167 0.010 0.432 262 Y N -5.329 115.010 120.300 0.065 0.000 2.495 262 Y HA 0.141 4.721 4.550 0.050 0.000 0.293 262 Y C -0.046 175.891 175.900 0.061 0.000 1.186 262 Y CA -2.257 55.881 58.100 0.063 0.000 1.266 262 Y CB -1.346 37.160 38.460 0.078 0.000 1.101 262 Y HN -0.439 7.296 8.280 -0.909 0.000 0.517 263 G N 0.000 108.947 108.800 0.245 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 4.149 3.960 0.210 -0.063 0.244 263 G CA 0.000 45.206 45.100 0.177 0.000 0.502 263 G HN 0.000 8.178 8.290 0.122 0.186 0.925