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 830c_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.848 175.900 -0.086 0.000 1.272 104 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 104 Y CB 0.000 38.424 38.460 -0.061 0.000 1.050 105 N N 0.536 119.325 118.700 0.148 0.000 2.264 105 N HA 0.619 nan 4.740 nan 0.000 0.288 105 N C -1.848 173.637 175.510 -0.042 0.000 1.094 105 N CA -0.302 52.744 53.050 -0.006 0.000 0.817 105 N CB 3.687 42.099 38.487 -0.125 0.000 1.604 105 N HN 0.668 9.157 8.380 0.183 0.000 0.473 106 V N -2.692 117.176 119.914 -0.077 0.000 3.240 106 V HA 0.719 nan 4.120 nan 0.000 0.306 106 V C -1.754 174.154 176.094 -0.310 0.000 1.227 106 V CA -0.914 61.282 62.300 -0.173 0.000 1.047 106 V CB 2.591 34.429 31.823 0.024 0.000 1.203 106 V HN 0.232 8.399 8.190 -0.039 0.000 0.471 107 F N 0.500 120.467 119.950 0.028 0.000 2.329 107 F HA 0.371 nan 4.527 nan 0.000 0.362 107 F C -1.217 174.585 175.800 0.003 0.000 1.113 107 F CA -2.116 55.892 58.000 0.012 0.000 1.212 107 F CB -0.927 38.078 39.000 0.007 0.000 1.509 107 F HN -0.066 8.315 8.300 0.135 0.000 0.546 108 P HA 0.028 nan 4.420 nan 0.000 0.271 108 P C -0.910 176.421 177.300 0.053 0.000 1.216 108 P CA -0.380 62.757 63.100 0.062 0.000 0.771 108 P CB 0.527 32.241 31.700 0.022 0.000 0.864 109 R N 1.661 122.175 120.500 0.023 0.000 2.604 109 R HA 0.186 nan 4.340 nan 0.000 0.287 109 R C -0.022 176.250 176.300 -0.047 0.000 0.970 109 R CA -0.582 55.513 56.100 -0.010 0.000 0.946 109 R CB 1.574 31.865 30.300 -0.014 0.000 1.127 109 R HN 0.006 8.287 8.270 0.019 0.000 0.473 110 T N 6.319 120.821 114.554 -0.086 0.000 2.738 110 T HA 0.069 nan 4.350 nan 0.000 0.293 110 T C -0.237 174.375 174.700 -0.146 0.000 0.913 110 T CA 0.973 62.993 62.100 -0.133 0.000 1.103 110 T CB -0.154 68.587 68.868 -0.213 0.000 0.880 110 T HN 0.523 8.711 8.240 -0.087 0.000 0.526 111 L N 5.272 126.424 121.223 -0.118 0.000 2.156 111 L HA -0.155 nan 4.340 nan 0.000 0.208 111 L C -1.582 175.205 176.870 -0.138 0.000 1.095 111 L CA 1.339 56.112 54.840 -0.113 0.000 0.770 111 L CB 1.030 43.032 42.059 -0.095 0.000 0.914 111 L HN 0.495 8.665 8.230 -0.100 0.000 0.439 112 K N -6.386 113.922 120.400 -0.152 0.000 2.579 112 K HA 0.042 nan 4.320 nan 0.000 0.284 112 K C -1.641 174.952 176.600 -0.013 0.000 0.990 112 K CA -1.742 54.489 56.287 -0.094 0.000 0.880 112 K CB 1.659 33.951 32.500 -0.347 0.000 1.488 112 K HN -0.996 7.165 8.250 -0.148 0.000 0.425 113 W N 0.549 122.006 121.300 0.262 0.000 2.190 113 W HA 0.003 nan 4.660 nan 0.000 0.330 113 W C 0.984 177.594 176.519 0.151 0.000 1.299 113 W CA 0.793 58.248 57.345 0.183 0.000 1.215 113 W CB 0.161 29.715 29.460 0.157 0.000 1.147 113 W HN 0.253 8.933 8.180 0.832 0.000 0.563 114 S N 1.491 117.367 115.700 0.293 0.000 2.603 114 S HA -0.084 nan 4.470 nan 0.000 0.220 114 S C -0.820 173.882 174.600 0.169 0.000 0.967 114 S CA 1.495 59.800 58.200 0.174 0.000 0.920 114 S CB 0.384 63.647 63.200 0.105 0.000 0.773 114 S HN 0.285 8.771 8.310 0.293 0.000 0.529 115 K N -2.759 117.768 120.400 0.213 0.000 2.371 115 K HA 0.230 nan 4.320 nan 0.000 0.251 115 K C -1.079 175.548 176.600 0.045 0.000 0.934 115 K CA -0.992 55.356 56.287 0.102 0.000 0.798 115 K CB 1.701 34.238 32.500 0.061 0.000 1.204 115 K HN -0.695 7.684 8.250 0.331 0.070 0.427 116 M N 0.264 119.851 119.600 -0.022 0.000 2.447 116 M HA -0.017 nan 4.480 nan 0.000 0.264 116 M C -0.559 175.579 176.300 -0.271 0.000 1.095 116 M CA 0.324 55.554 55.300 -0.115 0.000 1.125 116 M CB 0.572 33.136 32.600 -0.060 0.000 1.389 116 M HN 0.463 8.749 8.290 -0.007 0.000 0.459 117 N N -1.285 117.282 118.700 -0.222 0.000 2.439 117 N HA 0.428 nan 4.740 nan 0.000 0.249 117 N C -1.245 174.069 175.510 -0.327 0.000 1.003 117 N CA -0.207 52.677 53.050 -0.276 0.000 0.942 117 N CB -0.072 38.315 38.487 -0.166 0.000 1.115 117 N HN -0.540 7.756 8.380 -0.140 0.000 0.505 118 L N 2.499 123.428 121.223 -0.489 0.000 2.319 118 L HA 0.689 nan 4.340 nan 0.000 0.267 118 L C -0.656 176.031 176.870 -0.305 0.000 1.011 118 L CA -1.552 52.997 54.840 -0.486 0.000 0.818 118 L CB 3.572 45.194 42.059 -0.729 0.000 1.316 118 L HN 0.594 8.448 8.230 -0.627 0.000 0.432 119 T N -2.973 111.436 114.554 -0.243 0.000 2.912 119 T HA 0.908 nan 4.350 nan 0.000 0.288 119 T C -1.492 173.140 174.700 -0.113 0.000 1.030 119 T CA -2.496 59.500 62.100 -0.173 0.000 1.020 119 T CB 2.290 71.063 68.868 -0.159 0.000 1.056 119 T HN 0.405 8.791 8.240 -0.286 -0.318 0.480 120 Y N -2.536 117.612 120.300 -0.253 0.000 2.588 120 Y HA 0.934 nan 4.550 nan 0.000 0.343 120 Y C -3.146 172.667 175.900 -0.146 0.000 1.065 120 Y CA -2.433 55.530 58.100 -0.230 0.000 1.038 120 Y CB 3.380 41.611 38.460 -0.382 0.000 1.297 120 Y HN 0.725 8.765 8.280 -0.401 0.000 0.467 121 R N 0.376 120.897 120.500 0.035 0.000 2.564 121 R HA 0.550 nan 4.340 nan 0.000 0.284 121 R C -2.162 174.168 176.300 0.049 0.000 1.031 121 R CA -1.161 54.912 56.100 -0.044 0.000 0.904 121 R CB 4.446 34.727 30.300 -0.031 0.000 1.199 121 R HN 0.349 8.707 8.270 0.146 0.000 0.443 122 I N 7.096 127.688 120.570 0.037 0.000 2.294 122 I HA 0.018 nan 4.170 nan 0.000 0.295 122 I C 0.037 176.172 176.117 0.031 0.000 1.098 122 I CA 0.611 61.909 61.300 -0.005 0.000 1.277 122 I CB -0.859 37.123 38.000 -0.030 0.000 1.434 122 I HN 0.635 8.841 8.210 -0.007 0.000 0.498 123 V N 7.442 127.388 119.914 0.053 0.000 2.307 123 V HA -0.303 nan 4.120 nan 0.000 0.245 123 V C -0.058 176.142 176.094 0.177 0.000 1.045 123 V CA 2.700 65.070 62.300 0.116 0.000 1.024 123 V CB -0.364 31.529 31.823 0.116 0.000 0.651 123 V HN 0.881 9.090 8.190 0.032 0.000 0.449 124 N N -2.914 115.890 118.700 0.173 0.000 2.972 124 N HA 0.038 nan 4.740 nan 0.000 0.262 124 N C -2.233 173.413 175.510 0.226 0.000 1.478 124 N CA -1.161 52.064 53.050 0.290 0.000 0.841 124 N CB 1.701 40.348 38.487 0.266 0.000 1.512 124 N HN -0.592 7.865 8.380 0.128 0.000 0.548 125 Y N -5.721 114.648 120.300 0.117 0.000 2.499 125 Y HA 0.087 nan 4.550 nan 0.000 0.347 125 Y C -0.121 175.474 175.900 -0.508 0.000 0.987 125 Y CA -0.765 57.225 58.100 -0.183 0.000 1.044 125 Y CB 2.808 41.041 38.460 -0.379 0.000 1.245 125 Y HN 0.013 8.528 8.280 0.392 0.000 0.461 126 T N 2.960 116.920 114.554 -0.990 0.000 2.918 126 T HA 0.321 nan 4.350 nan 0.000 0.302 126 T C -0.128 174.386 174.700 -0.311 0.000 1.045 126 T CA -3.400 58.240 62.100 -0.767 0.000 1.114 126 T CB -0.044 68.260 68.868 -0.939 0.000 0.965 126 T HN 0.237 7.634 8.240 -1.405 0.000 0.540 127 P HA 0.004 nan 4.420 nan 0.000 0.222 127 P C -0.462 176.794 177.300 -0.073 0.000 1.153 127 P CA 1.682 64.732 63.100 -0.084 0.000 0.798 127 P CB 0.238 31.914 31.700 -0.040 0.000 0.796 128 D N -2.363 117.996 120.400 -0.067 0.000 2.218 128 D HA -0.144 nan 4.640 nan 0.000 0.204 128 D C -0.193 176.082 176.300 -0.040 0.000 0.976 128 D CA 1.963 55.942 54.000 -0.035 0.000 0.853 128 D CB 0.246 41.056 40.800 0.017 0.000 0.939 128 D HN -0.283 8.017 8.370 -0.070 0.029 0.481 129 M N -3.997 115.560 119.600 -0.073 0.000 2.658 129 M HA 0.256 nan 4.480 nan 0.000 0.295 129 M C -0.359 175.901 176.300 -0.067 0.000 1.248 129 M CA -1.032 54.231 55.300 -0.061 0.000 0.843 129 M CB 4.712 37.270 32.600 -0.071 0.000 1.749 129 M HN -0.865 7.317 8.290 -0.117 0.038 0.464 130 T N -1.861 112.676 114.554 -0.029 0.000 2.860 130 T HA 0.259 nan 4.350 nan 0.000 0.299 130 T C 0.853 175.559 174.700 0.009 0.000 1.045 130 T CA -0.591 61.512 62.100 0.005 0.000 1.071 130 T CB 0.946 69.832 68.868 0.032 0.000 0.985 130 T HN 0.306 8.876 8.240 -0.020 -0.341 0.537 131 H N 2.100 121.126 119.070 -0.073 0.000 2.352 131 H HA -0.259 nan 4.556 nan 0.000 0.299 131 H C 2.643 178.016 175.328 0.075 0.000 1.097 131 H CA 4.316 60.294 56.048 -0.118 0.000 1.311 131 H CB -0.283 29.261 29.762 -0.363 0.000 1.377 131 H HN 0.547 8.961 8.280 0.222 0.000 0.504 132 S N -0.667 115.125 115.700 0.152 0.000 2.368 132 S HA -0.365 nan 4.470 nan 0.000 0.225 132 S C 2.382 177.033 174.600 0.085 0.000 1.030 132 S CA 3.604 61.873 58.200 0.116 0.000 0.999 132 S CB -0.403 62.839 63.200 0.070 0.000 0.844 132 S HN 0.166 8.552 8.310 0.130 0.002 0.459 133 E N 1.956 122.183 120.200 0.045 0.000 2.077 133 E HA -0.302 nan 4.350 nan 0.000 0.193 133 E C 2.556 179.128 176.600 -0.047 0.000 0.989 133 E CA 3.183 59.581 56.400 -0.004 0.000 0.800 133 E CB -0.013 29.674 29.700 -0.021 0.000 0.746 133 E HN -0.425 7.886 8.360 0.044 0.075 0.452 134 V N -0.014 119.883 119.914 -0.028 0.000 2.343 134 V HA -0.415 nan 4.120 nan 0.000 0.247 134 V C 2.016 178.048 176.094 -0.103 0.000 1.051 134 V CA 4.558 66.762 62.300 -0.160 0.000 1.036 134 V CB -0.815 31.017 31.823 0.014 0.000 0.654 134 V HN 0.089 8.299 8.190 0.033 0.000 0.451 135 E N -0.995 119.316 120.200 0.186 0.000 2.077 135 E HA -0.382 nan 4.350 nan 0.000 0.193 135 E C 2.667 179.388 176.600 0.202 0.000 0.989 135 E CA 3.406 59.982 56.400 0.294 0.000 0.800 135 E CB -0.348 29.551 29.700 0.332 0.000 0.746 135 E HN 0.172 8.683 8.360 0.253 0.000 0.452 136 K N -1.478 118.982 120.400 0.100 0.000 2.097 136 K HA -0.211 nan 4.320 nan 0.000 0.205 136 K C 2.333 178.940 176.600 0.013 0.000 1.050 136 K CA 2.024 58.346 56.287 0.059 0.000 0.938 136 K CB -0.744 31.766 32.500 0.016 0.000 0.718 136 K HN 0.011 8.312 8.250 0.085 0.000 0.442 137 A N 0.177 122.950 122.820 -0.078 0.000 1.877 137 A HA -0.185 nan 4.320 nan 0.000 0.216 137 A C 2.374 179.959 177.584 0.001 0.000 1.186 137 A CA 3.188 55.159 52.037 -0.111 0.000 0.620 137 A CB -0.818 17.996 19.000 -0.309 0.000 0.822 137 A HN -0.062 7.940 8.150 -0.116 0.078 0.443 138 F N -2.340 117.637 119.950 0.045 0.000 2.186 138 F HA -0.313 nan 4.527 nan 0.000 0.299 138 F C 1.959 177.829 175.800 0.116 0.000 1.090 138 F CA 2.113 60.139 58.000 0.043 0.000 1.307 138 F CB -0.777 38.276 39.000 0.090 0.000 1.019 138 F HN -0.228 7.930 8.300 -0.237 0.000 0.489 139 K N -0.178 120.442 120.400 0.367 0.000 2.032 139 K HA -0.440 nan 4.320 nan 0.000 0.209 139 K C 2.275 179.026 176.600 0.252 0.000 1.048 139 K CA 3.754 60.242 56.287 0.336 0.000 0.927 139 K CB -0.249 32.414 32.500 0.271 0.000 0.712 139 K HN 0.134 8.585 8.250 0.334 0.000 0.441 140 K N -1.548 118.950 120.400 0.165 0.000 2.057 140 K HA -0.310 nan 4.320 nan 0.000 0.207 140 K C 2.298 179.064 176.600 0.277 0.000 1.049 140 K CA 2.973 59.321 56.287 0.101 0.000 0.931 140 K CB -0.045 32.333 32.500 -0.204 0.000 0.714 140 K HN -0.309 8.022 8.250 0.135 0.000 0.440 141 A N -0.617 122.409 122.820 0.343 0.000 1.908 141 A HA -0.229 nan 4.320 nan 0.000 0.218 141 A C 2.488 180.140 177.584 0.114 0.000 1.181 141 A CA 2.998 55.125 52.037 0.151 0.000 0.627 141 A CB -0.731 18.236 19.000 -0.055 0.000 0.818 141 A HN -0.114 8.234 8.150 0.331 0.000 0.445 142 F N -2.682 117.358 119.950 0.149 0.000 2.186 142 F HA -0.303 nan 4.527 nan 0.000 0.299 142 F C 1.774 177.604 175.800 0.050 0.000 1.090 142 F CA 2.884 60.781 58.000 -0.172 0.000 1.307 142 F CB -0.307 38.311 39.000 -0.637 0.000 1.019 142 F HN -0.235 8.129 8.300 0.106 0.000 0.489 143 K N 0.915 121.485 120.400 0.284 0.000 2.152 143 K HA -0.353 nan 4.320 nan 0.000 0.206 143 K C 2.312 179.022 176.600 0.183 0.000 1.048 143 K CA 3.550 59.982 56.287 0.242 0.000 0.933 143 K CB -0.337 32.272 32.500 0.183 0.000 0.721 143 K HN -0.279 8.061 8.250 0.275 0.075 0.447 144 V N -1.970 117.997 119.914 0.088 0.000 2.324 144 V HA -0.329 nan 4.120 nan 0.000 0.250 144 V C 1.389 177.386 176.094 -0.161 0.000 1.060 144 V CA 4.006 66.248 62.300 -0.096 0.000 1.042 144 V CB -0.694 30.905 31.823 -0.374 0.000 0.650 144 V HN -0.314 7.831 8.190 0.110 0.111 0.450 145 W N -3.936 117.495 121.300 0.219 0.000 2.539 145 W HA -0.051 nan 4.660 nan 0.000 0.281 145 W C 2.368 179.040 176.519 0.254 0.000 1.220 145 W CA 1.404 58.888 57.345 0.231 0.000 1.332 145 W CB 0.794 30.399 29.460 0.242 0.000 1.095 145 W HN -0.727 7.442 8.180 0.163 0.109 0.571 146 S N 0.029 116.043 115.700 0.523 0.000 2.423 146 S HA -0.302 nan 4.470 nan 0.000 0.231 146 S C 2.585 177.325 174.600 0.234 0.000 1.014 146 S CA 3.019 61.444 58.200 0.375 0.000 0.965 146 S CB -0.456 62.989 63.200 0.408 0.000 0.785 146 S HN 0.134 8.771 8.310 0.545 0.000 0.495 147 D N 1.704 122.231 120.400 0.211 0.000 2.264 147 D HA -0.095 nan 4.640 nan 0.000 0.208 147 D C 0.915 177.297 176.300 0.137 0.000 0.966 147 D CA 2.579 56.668 54.000 0.148 0.000 0.864 147 D CB 0.268 41.142 40.800 0.124 0.000 0.933 147 D HN 0.078 8.564 8.370 0.229 0.021 0.499 148 V N -9.865 110.154 119.914 0.173 0.000 3.276 148 V HA 0.415 nan 4.120 nan 0.000 0.319 148 V C -0.741 175.467 176.094 0.190 0.000 1.427 148 V CA -1.678 60.722 62.300 0.167 0.000 1.102 148 V CB -0.407 31.518 31.823 0.169 0.000 1.020 148 V HN -0.706 7.576 8.190 0.219 0.039 0.456 149 T N -3.139 111.527 114.554 0.187 0.000 2.754 149 T HA 0.609 nan 4.350 nan 0.000 0.296 149 T C -2.331 172.433 174.700 0.108 0.000 1.205 149 T CA -1.615 60.587 62.100 0.171 0.000 1.009 149 T CB 1.251 70.232 68.868 0.188 0.000 1.368 149 T HN -0.733 7.616 8.240 0.182 0.000 0.509 150 P HA 0.289 nan 4.420 nan 0.000 0.249 150 P C -1.425 175.847 177.300 -0.047 0.000 1.229 150 P CA -0.905 62.216 63.100 0.035 0.000 0.788 150 P CB 0.193 31.928 31.700 0.057 0.000 1.072 151 L N -0.890 120.264 121.223 -0.114 0.000 2.485 151 L HA -0.142 nan 4.340 nan 0.000 0.275 151 L C -0.664 175.989 176.870 -0.362 0.000 1.207 151 L CA 0.560 55.198 54.840 -0.336 0.000 0.855 151 L CB 0.490 42.250 42.059 -0.497 0.000 1.114 151 L HN -0.793 7.329 8.230 -0.059 0.073 0.485 152 N N 1.509 119.875 118.700 -0.558 0.000 2.238 152 N HA 0.294 nan 4.740 nan 0.000 0.302 152 N C -1.917 173.176 175.510 -0.696 0.000 1.072 152 N CA -0.492 52.316 53.050 -0.403 0.000 0.792 152 N CB 3.587 41.949 38.487 -0.209 0.000 1.425 152 N HN 0.425 8.419 8.380 -0.643 0.000 0.478 153 F N 0.330 120.199 119.950 -0.135 0.000 2.518 153 F HA 0.562 nan 4.527 nan 0.000 0.323 153 F C -0.541 175.188 175.800 -0.118 0.000 1.129 153 F CA -1.039 56.824 58.000 -0.227 0.000 0.920 153 F CB 2.578 41.300 39.000 -0.462 0.000 1.160 153 F HN 0.171 8.504 8.300 0.055 0.000 0.440 154 T N 5.780 120.328 114.554 -0.010 0.000 2.829 154 T HA 0.361 nan 4.350 nan 0.000 0.280 154 T C -1.677 172.786 174.700 -0.393 0.000 0.999 154 T CA -0.909 61.123 62.100 -0.112 0.000 0.983 154 T CB 2.330 71.127 68.868 -0.119 0.000 0.968 154 T HN 0.608 8.809 8.240 -0.066 0.000 0.446 155 R N 5.434 125.602 120.500 -0.555 0.000 2.254 155 R HA 0.526 nan 4.340 nan 0.000 0.318 155 R C -1.053 174.946 176.300 -0.501 0.000 1.031 155 R CA 0.201 55.708 56.100 -0.988 0.000 0.905 155 R CB 0.720 30.525 30.300 -0.825 0.000 1.050 155 R HN 0.323 8.419 8.270 -0.292 0.000 0.456 156 L N 5.817 126.760 121.223 -0.468 0.000 2.325 156 L HA 0.302 nan 4.340 nan 0.000 0.278 156 L C -0.819 175.910 176.870 -0.235 0.000 1.023 156 L CA -1.214 53.496 54.840 -0.217 0.000 0.811 156 L CB 2.105 44.077 42.059 -0.145 0.000 1.249 156 L HN 0.798 8.560 8.230 -0.600 0.107 0.431 157 H N -0.039 119.002 119.070 -0.049 0.000 2.595 157 H HA 0.062 nan 4.556 nan 0.000 0.265 157 H C -0.714 174.629 175.328 0.024 0.000 0.953 157 H CA 1.254 57.305 56.048 0.006 0.000 1.197 157 H CB 1.127 30.899 29.762 0.017 0.000 1.438 157 H HN 0.209 8.586 8.280 0.161 0.000 0.531 158 D N -3.365 117.099 120.400 0.106 0.000 2.596 158 D HA 0.049 nan 4.640 nan 0.000 0.262 158 D C -0.341 175.982 176.300 0.039 0.000 1.210 158 D CA -0.799 53.245 54.000 0.074 0.000 0.873 158 D CB 3.898 44.741 40.800 0.071 0.000 1.408 158 D HN -0.636 7.784 8.370 0.083 0.000 0.441 159 G N -0.374 108.448 108.800 0.036 0.000 2.697 159 G HA2 -0.333 nan 3.960 nan 0.000 0.240 159 G HA3 -0.333 nan 3.960 nan 0.000 0.240 159 G C -1.415 173.497 174.900 0.020 0.000 1.346 159 G CA -0.440 44.674 45.100 0.024 0.000 0.887 159 G HN 0.087 8.403 8.290 0.044 0.000 0.569 160 I N 1.265 121.843 120.570 0.013 0.000 2.428 160 I HA 0.085 nan 4.170 nan 0.000 0.289 160 I C -1.339 174.780 176.117 0.004 0.000 1.019 160 I CA -0.879 60.429 61.300 0.015 0.000 1.351 160 I CB 0.702 38.709 38.000 0.013 0.000 1.412 160 I HN -0.030 8.186 8.210 0.010 0.000 0.513 161 A N 6.950 129.775 122.820 0.009 0.000 2.430 161 A HA 0.367 nan 4.320 nan 0.000 0.300 161 A C -0.914 176.678 177.584 0.012 0.000 1.124 161 A CA -1.444 50.584 52.037 -0.017 0.000 0.766 161 A CB 2.987 21.963 19.000 -0.040 0.000 1.328 161 A HN -0.253 7.913 8.150 0.027 0.000 0.424 162 D N -0.832 119.547 120.400 -0.036 0.000 2.117 162 D HA -0.203 nan 4.640 nan 0.000 0.197 162 D C 0.870 177.211 176.300 0.067 0.000 0.987 162 D CA 3.530 57.515 54.000 -0.025 0.000 0.829 162 D CB 0.810 41.379 40.800 -0.386 0.000 0.961 162 D HN -0.021 8.295 8.370 -0.090 0.000 0.460 163 I N 1.126 121.703 120.570 0.012 0.000 2.388 163 I HA 0.061 nan 4.170 nan 0.000 0.281 163 I C -1.784 174.402 176.117 0.114 0.000 1.046 163 I CA -0.976 60.379 61.300 0.091 0.000 1.187 163 I CB 0.375 38.388 38.000 0.022 0.000 1.351 163 I HN -0.169 8.015 8.210 -0.044 0.000 0.472 164 M N 6.707 126.396 119.600 0.148 0.000 2.105 164 M HA 0.365 nan 4.480 nan 0.000 0.350 164 M C -1.021 175.382 176.300 0.171 0.000 1.308 164 M CA -1.667 53.723 55.300 0.149 0.000 1.108 164 M CB -0.748 31.956 32.600 0.174 0.000 1.622 164 M HN 0.247 8.981 8.290 0.176 -0.338 0.468 165 I N 7.285 127.915 120.570 0.099 0.000 2.359 165 I HA 0.570 nan 4.170 nan 0.000 0.294 165 I C -1.304 174.823 176.117 0.018 0.000 0.987 165 I CA -0.461 60.857 61.300 0.030 0.000 1.225 165 I CB 0.714 38.565 38.000 -0.249 0.000 1.366 165 I HN 0.967 9.223 8.210 0.077 0.000 0.466 166 S N 4.365 120.093 115.700 0.046 0.000 2.570 166 S HA 0.677 nan 4.470 nan 0.000 0.270 166 S C -1.675 172.861 174.600 -0.107 0.000 1.149 166 S CA -1.050 57.156 58.200 0.011 0.000 0.837 166 S CB 3.178 66.429 63.200 0.085 0.000 1.124 166 S HN 0.638 9.032 8.310 0.140 0.000 0.465 167 F N 0.317 120.337 119.950 0.117 0.000 2.469 167 F HA 0.658 nan 4.527 nan 0.000 0.332 167 F C 0.032 175.879 175.800 0.079 0.000 1.103 167 F CA -0.946 57.121 58.000 0.111 0.000 0.979 167 F CB 2.963 41.999 39.000 0.061 0.000 1.137 167 F HN 0.390 9.277 8.300 0.321 -0.394 0.463 168 G N 2.332 111.279 108.800 0.244 0.000 2.623 168 G HA2 0.329 nan 3.960 nan 0.000 0.290 168 G HA3 0.329 nan 3.960 nan 0.000 0.290 168 G C -2.878 172.168 174.900 0.245 0.000 1.437 168 G CA -0.370 44.836 45.100 0.176 0.000 0.798 168 G HN 0.571 9.021 8.290 0.267 0.000 0.488 169 I N -5.559 115.162 120.570 0.250 0.000 2.892 169 I HA 0.541 nan 4.170 nan 0.000 0.306 169 I C -0.901 175.407 176.117 0.318 0.000 1.078 169 I CA -2.025 59.448 61.300 0.288 0.000 1.032 169 I CB 2.863 40.968 38.000 0.176 0.000 1.229 169 I HN -0.099 8.240 8.210 0.215 0.000 0.435 170 K N -1.096 119.501 120.400 0.328 0.000 2.004 170 K HA -0.446 nan 4.320 nan 0.000 0.116 170 K C -0.138 176.606 176.600 0.240 0.000 1.340 170 K CA 1.397 57.833 56.287 0.248 0.000 0.509 170 K CB -1.877 30.713 32.500 0.150 0.000 0.538 170 K HN 0.557 9.015 8.250 0.347 0.000 0.955 171 E N 2.766 123.022 120.200 0.093 0.000 2.265 171 E HA -0.093 nan 4.350 nan 0.000 0.272 171 E C -0.426 176.137 176.600 -0.062 0.000 1.067 171 E CA 0.779 57.135 56.400 -0.072 0.000 0.900 171 E CB -0.424 29.218 29.700 -0.097 0.000 1.017 171 E HN 0.204 8.611 8.360 0.080 0.000 0.431 172 H N 3.289 122.277 119.070 -0.136 0.000 2.767 172 H HA 0.232 nan 4.556 nan 0.000 0.260 172 H C -0.016 175.223 175.328 -0.148 0.000 1.172 172 H CA -0.945 55.034 56.048 -0.114 0.000 1.048 172 H CB -0.192 29.519 29.762 -0.084 0.000 1.697 172 H HN 0.310 8.096 8.280 -0.824 0.000 0.606 173 G N 0.769 109.334 108.800 -0.392 0.000 2.380 173 G HA2 -0.276 nan 3.960 nan 0.000 0.197 173 G HA3 -0.276 nan 3.960 nan 0.000 0.197 173 G C -2.127 172.627 174.900 -0.244 0.000 1.001 173 G CA 0.192 45.147 45.100 -0.242 0.000 0.668 173 G HN 0.048 8.303 8.290 -0.554 -0.298 0.483 174 D N -1.132 119.020 120.400 -0.414 0.000 2.392 174 D HA 0.180 nan 4.640 nan 0.000 0.246 174 D C -0.797 175.217 176.300 -0.476 0.000 1.013 174 D CA -2.733 51.093 54.000 -0.290 0.000 0.993 174 D CB 2.181 42.875 40.800 -0.177 0.000 1.219 174 D HN -0.600 7.377 8.370 -0.654 0.000 0.538 175 F N -2.156 117.543 119.950 -0.419 0.000 2.974 175 F HA 0.119 nan 4.527 nan 0.000 0.292 175 F C -0.944 174.577 175.800 -0.464 0.000 1.209 175 F CA 0.162 57.921 58.000 -0.402 0.000 1.366 175 F CB 0.116 38.925 39.000 -0.319 0.000 1.033 175 F HN 0.230 8.369 8.300 -0.268 0.000 0.516 176 Y N 0.080 120.303 120.300 -0.128 0.000 2.837 176 Y HA 0.309 nan 4.550 nan 0.000 0.356 176 Y C -2.035 173.800 175.900 -0.109 0.000 1.035 176 Y CA -3.255 54.784 58.100 -0.102 0.000 1.165 176 Y CB -0.118 38.206 38.460 -0.226 0.000 1.147 176 Y HN -0.303 8.025 8.280 -0.248 -0.197 0.628 177 P HA 0.064 nan 4.420 nan 0.000 0.269 177 P C -1.637 175.741 177.300 0.130 0.000 1.209 177 P CA -0.095 63.026 63.100 0.034 0.000 0.776 177 P CB 0.553 32.289 31.700 0.060 0.000 0.876 178 F N 0.788 120.903 119.950 0.274 0.000 2.368 178 F HA -0.041 nan 4.527 nan 0.000 0.308 178 F C 0.535 176.391 175.800 0.093 0.000 1.198 178 F CA -0.329 57.752 58.000 0.136 0.000 1.130 178 F CB 0.763 39.796 39.000 0.055 0.000 1.300 178 F HN 0.205 8.567 8.300 0.292 0.114 0.537 179 D N -2.321 118.251 120.400 0.287 0.000 2.571 179 D HA 0.051 nan 4.640 nan 0.000 0.239 179 D C 0.244 176.594 176.300 0.083 0.000 1.267 179 D CA -0.944 53.144 54.000 0.148 0.000 0.823 179 D CB 0.103 40.970 40.800 0.110 0.000 1.056 179 D HN 0.112 8.793 8.370 0.298 -0.132 0.494 180 G N -0.044 108.803 108.800 0.078 0.000 2.681 180 G HA2 -0.345 nan 3.960 nan 0.000 0.220 180 G HA3 -0.345 nan 3.960 nan 0.000 0.220 180 G C -2.672 172.212 174.900 -0.027 0.000 1.353 180 G CA -0.715 44.401 45.100 0.027 0.000 0.872 180 G HN -0.548 7.814 8.290 0.121 0.000 0.557 181 P HA -0.158 nan 4.420 nan 0.000 0.266 181 P C -1.441 175.821 177.300 -0.064 0.000 1.195 181 P CA 0.423 63.480 63.100 -0.072 0.000 0.768 181 P CB 0.310 31.976 31.700 -0.057 0.000 0.838 182 S N 6.820 122.470 115.700 -0.084 0.000 3.633 182 S HA -0.376 nan 4.470 nan 0.000 0.637 182 S C -0.128 174.412 174.600 -0.099 0.000 2.289 182 S CA 0.514 58.673 58.200 -0.067 0.000 2.476 182 S CB 0.025 63.214 63.200 -0.019 0.000 0.330 182 S HN 0.504 9.084 8.310 -0.106 -0.334 1.787 183 G N -0.214 108.543 108.800 -0.072 0.000 2.583 183 G HA2 -0.326 nan 3.960 nan 0.000 0.292 183 G HA3 -0.326 nan 3.960 nan 0.000 0.292 183 G C -0.384 174.457 174.900 -0.099 0.000 1.203 183 G CA 0.288 45.355 45.100 -0.056 0.000 0.987 183 G HN 0.134 8.395 8.290 -0.048 0.000 0.554 184 L N 3.596 124.793 121.223 -0.043 0.000 2.490 184 L HA -0.090 nan 4.340 nan 0.000 0.274 184 L C 0.577 177.332 176.870 -0.192 0.000 1.201 184 L CA 0.760 55.579 54.840 -0.035 0.000 0.869 184 L CB -0.277 41.877 42.059 0.157 0.000 1.123 184 L HN 0.193 8.865 8.230 0.008 -0.437 0.484 185 L N 2.738 123.812 121.223 -0.249 0.000 2.467 185 L HA 0.056 nan 4.340 nan 0.000 0.213 185 L C -0.688 176.023 176.870 -0.265 0.000 1.053 185 L CA 1.154 55.790 54.840 -0.339 0.000 0.847 185 L CB 1.372 43.182 42.059 -0.415 0.000 1.075 185 L HN 0.356 8.481 8.230 -0.174 0.000 0.479 186 A N -5.902 116.789 122.820 -0.215 0.000 2.544 186 A HA 0.320 nan 4.320 nan 0.000 0.291 186 A C -2.163 175.355 177.584 -0.109 0.000 1.055 186 A CA -0.217 51.645 52.037 -0.291 0.000 0.651 186 A CB 1.913 20.605 19.000 -0.513 0.000 1.296 186 A HN -0.898 7.176 8.150 -0.126 0.000 0.431 187 H N -5.064 113.940 119.070 -0.109 0.000 3.046 187 H HA 0.436 nan 4.556 nan 0.000 0.361 187 H C -2.817 172.254 175.328 -0.428 0.000 1.235 187 H CA -1.173 54.717 56.048 -0.263 0.000 1.146 187 H CB 2.786 32.342 29.762 -0.342 0.000 1.859 187 H HN 0.827 8.913 8.280 -0.323 0.000 0.548 188 A N -0.630 122.007 122.820 -0.305 0.000 2.515 188 A HA 0.745 nan 4.320 nan 0.000 0.296 188 A C -2.142 175.144 177.584 -0.496 0.000 1.094 188 A CA -1.352 50.518 52.037 -0.280 0.000 0.718 188 A CB 3.661 22.658 19.000 -0.005 0.000 1.307 188 A HN 0.263 8.199 8.150 -0.356 0.000 0.408 189 F N -0.660 119.202 119.950 -0.147 0.000 2.422 189 F HA 0.422 nan 4.527 nan 0.000 0.333 189 F C -1.086 174.686 175.800 -0.046 0.000 1.095 189 F CA -2.472 55.448 58.000 -0.134 0.000 1.038 189 F CB 1.329 40.277 39.000 -0.087 0.000 1.156 189 F HN 0.346 8.822 8.300 0.293 0.000 0.483 190 P HA 0.113 nan 4.420 nan 0.000 0.274 190 P C -1.790 175.489 177.300 -0.035 0.000 1.260 190 P CA -1.488 61.623 63.100 0.019 0.000 0.793 190 P CB -0.966 30.704 31.700 -0.049 0.000 1.048 191 P HA -0.172 nan 4.420 nan 0.000 0.266 191 P C -1.104 175.834 177.300 -0.603 0.000 1.193 191 P CA 0.749 63.396 63.100 -0.755 0.000 0.770 191 P CB 0.236 31.297 31.700 -1.066 0.000 0.836 192 G N -2.515 105.809 108.800 -0.793 0.000 2.369 192 G HA2 -0.083 nan 3.960 nan 0.000 0.293 192 G HA3 -0.083 nan 3.960 nan 0.000 0.293 192 G C -2.888 171.891 174.900 -0.202 0.000 1.301 192 G CA -0.764 44.106 45.100 -0.383 0.000 0.913 192 G HN -0.422 7.032 8.290 -1.392 0.000 0.540 193 P HA 0.204 nan 4.420 nan 0.000 0.293 193 P C -0.492 176.794 177.300 -0.023 0.000 1.304 193 P CA -0.596 62.499 63.100 -0.008 0.000 0.767 193 P CB 1.208 32.900 31.700 -0.014 0.000 1.247 194 N N -2.019 116.658 118.700 -0.039 0.000 1.258 194 N HA -0.415 nan 4.740 nan 0.000 0.141 194 N C 0.517 175.953 175.510 -0.124 0.000 0.811 194 N CA 1.775 54.747 53.050 -0.129 0.000 0.960 194 N CB -1.742 36.646 38.487 -0.165 0.000 1.205 194 N HN 0.550 8.919 8.380 -0.018 0.000 0.527 195 Y N 2.635 122.800 120.300 -0.225 0.000 2.574 195 Y HA -0.179 nan 4.550 nan 0.000 0.294 195 Y C 0.585 176.263 175.900 -0.370 0.000 1.142 195 Y CA -0.168 57.648 58.100 -0.473 0.000 1.314 195 Y CB 0.202 38.048 38.460 -1.023 0.000 0.991 195 Y HN -0.017 8.121 8.280 -0.236 0.000 0.555 196 G N -2.652 106.145 108.800 -0.004 0.000 2.225 196 G HA2 -0.362 nan 3.960 nan 0.000 0.245 196 G HA3 -0.362 nan 3.960 nan 0.000 0.245 196 G C -0.053 174.993 174.900 0.243 0.000 1.249 196 G CA 1.218 46.366 45.100 0.080 0.000 0.919 196 G HN -0.533 7.593 8.290 -0.027 0.148 0.486 197 G N 6.636 115.639 108.800 0.338 0.000 2.253 197 G HA2 -0.424 nan 3.960 nan 0.000 0.251 197 G HA3 -0.424 nan 3.960 nan 0.000 0.251 197 G C -0.174 174.944 174.900 0.365 0.000 0.998 197 G CA 0.188 45.591 45.100 0.505 0.000 0.621 197 G HN -0.208 8.135 8.290 0.298 0.126 0.524 198 D N 3.559 124.152 120.400 0.321 0.000 2.382 198 D HA 0.102 nan 4.640 nan 0.000 0.240 198 D C -1.746 174.696 176.300 0.236 0.000 1.146 198 D CA 1.187 55.350 54.000 0.271 0.000 0.897 198 D CB 0.482 41.419 40.800 0.229 0.000 1.197 198 D HN -0.273 8.184 8.370 0.285 0.084 0.432 199 A N -0.247 122.671 122.820 0.163 0.000 2.343 199 A HA 0.799 nan 4.320 nan 0.000 0.308 199 A C -2.202 175.404 177.584 0.037 0.000 1.092 199 A CA -1.002 51.045 52.037 0.017 0.000 0.751 199 A CB 2.689 21.771 19.000 0.137 0.000 1.203 199 A HN 0.338 8.617 8.150 0.215 0.000 0.452 200 H N 3.128 122.091 119.070 -0.179 0.000 2.489 200 H HA 0.762 nan 4.556 nan 0.000 0.343 200 H C -1.414 173.618 175.328 -0.493 0.000 1.086 200 H CA -2.970 52.983 56.048 -0.159 0.000 1.198 200 H CB 3.464 33.248 29.762 0.037 0.000 1.490 200 H HN 0.852 9.004 8.280 -0.214 0.000 0.504 201 F N 2.146 122.002 119.950 -0.157 0.000 2.458 201 F HA 0.230 nan 4.527 nan 0.000 0.336 201 F C -1.388 174.247 175.800 -0.276 0.000 1.114 201 F CA -1.623 56.178 58.000 -0.331 0.000 0.987 201 F CB 2.392 40.934 39.000 -0.762 0.000 1.130 201 F HN 0.794 9.110 8.300 0.027 0.000 0.458 202 D N 3.713 123.810 120.400 -0.505 0.000 2.346 202 D HA -0.109 nan 4.640 nan 0.000 0.260 202 D C 0.431 176.825 176.300 0.157 0.000 1.252 202 D CA 0.350 53.909 54.000 -0.734 0.000 0.895 202 D CB 0.567 40.726 40.800 -1.068 0.000 1.097 202 D HN 0.217 8.356 8.370 -0.385 0.000 0.489 203 D N 7.627 128.163 120.400 0.227 0.000 2.338 203 D HA 0.004 nan 4.640 nan 0.000 0.239 203 D C 0.289 176.665 176.300 0.127 0.000 1.095 203 D CA 0.474 54.665 54.000 0.318 0.000 0.888 203 D CB 0.034 40.998 40.800 0.273 0.000 0.899 203 D HN 0.517 8.864 8.370 0.149 0.112 0.525 204 D N -1.302 119.115 120.400 0.027 0.000 2.349 204 D HA 0.189 nan 4.640 nan 0.000 0.214 204 D C -0.260 175.965 176.300 -0.125 0.000 1.063 204 D CA 0.160 54.142 54.000 -0.029 0.000 0.847 204 D CB 0.888 41.682 40.800 -0.010 0.000 0.933 204 D HN -0.385 8.211 8.370 -0.008 -0.231 0.513 205 E N -1.779 118.282 120.200 -0.232 0.000 2.250 205 E HA 0.276 nan 4.350 nan 0.000 0.265 205 E C -0.202 176.067 176.600 -0.551 0.000 1.033 205 E CA -1.798 54.318 56.400 -0.474 0.000 0.888 205 E CB 1.604 30.766 29.700 -0.896 0.000 1.151 205 E HN -0.662 7.544 8.360 -0.144 0.068 0.412 206 T N 4.491 118.746 114.554 -0.499 0.000 2.738 206 T HA 0.235 nan 4.350 nan 0.000 0.298 206 T C -1.289 173.148 174.700 -0.437 0.000 0.962 206 T CA -0.409 61.477 62.100 -0.358 0.000 0.972 206 T CB -0.134 68.591 68.868 -0.238 0.000 0.928 206 T HN 0.248 8.235 8.240 -0.423 0.000 0.474 207 W N 7.207 128.475 121.300 -0.052 0.000 2.376 207 W HA 0.346 nan 4.660 nan 0.000 0.322 207 W C -0.599 175.870 176.519 -0.084 0.000 1.160 207 W CA -0.634 56.679 57.345 -0.054 0.000 1.218 207 W CB 1.061 30.479 29.460 -0.070 0.000 1.205 207 W HN 0.309 8.824 8.180 -0.056 -0.368 0.559 208 T N 2.147 116.809 114.554 0.179 0.000 2.883 208 T HA 0.448 nan 4.350 nan 0.000 0.301 208 T C -0.290 174.456 174.700 0.076 0.000 1.158 208 T CA -1.400 60.738 62.100 0.063 0.000 1.007 208 T CB 2.733 71.584 68.868 -0.028 0.000 1.186 208 T HN 0.418 8.822 8.240 0.274 0.000 0.499 209 S N 3.900 119.622 115.700 0.036 0.000 2.593 209 S HA 0.260 nan 4.470 nan 0.000 0.217 209 S C -0.057 174.588 174.600 0.074 0.000 0.966 209 S CA 1.995 60.220 58.200 0.041 0.000 0.914 209 S CB 0.403 63.606 63.200 0.005 0.000 0.776 209 S HN 0.496 8.814 8.310 0.013 0.000 0.523 210 S N 0.343 116.069 115.700 0.044 0.000 4.413 210 S HA 0.263 nan 4.470 nan 0.000 0.213 210 S C -0.993 173.489 174.600 -0.197 0.000 1.104 210 S CA -0.360 57.861 58.200 0.034 0.000 1.790 210 S CB 1.688 64.890 63.200 0.004 0.000 0.973 210 S HN -0.034 8.218 8.310 0.009 0.064 0.757 211 S N 0.325 115.804 115.700 -0.368 0.000 2.520 211 S HA 0.011 nan 4.470 nan 0.000 0.219 211 S C 0.241 174.616 174.600 -0.375 0.000 1.028 211 S CA 0.695 58.499 58.200 -0.659 0.000 0.921 211 S CB 0.925 63.686 63.200 -0.731 0.000 0.844 211 S HN 0.108 8.290 8.310 -0.215 0.000 0.495 212 K N 4.575 124.830 120.400 -0.242 0.000 2.083 212 K HA -0.135 nan 4.320 nan 0.000 0.246 212 K C -0.212 176.243 176.600 -0.241 0.000 1.160 212 K CA -0.053 56.109 56.287 -0.209 0.000 1.060 212 K CB -1.010 31.405 32.500 -0.142 0.000 1.417 212 K HN -0.059 8.074 8.250 -0.195 0.000 0.329 213 G N 2.380 110.970 108.800 -0.350 0.000 2.297 213 G HA2 -0.174 nan 3.960 nan 0.000 0.209 213 G HA3 -0.174 nan 3.960 nan 0.000 0.209 213 G C -2.234 172.278 174.900 -0.646 0.000 1.267 213 G CA -0.588 44.236 45.100 -0.460 0.000 1.127 213 G HN -0.200 7.828 8.290 -0.381 0.033 0.498 214 Y N -0.058 119.969 120.300 -0.455 0.000 2.328 214 Y HA 0.046 nan 4.550 nan 0.000 0.337 214 Y C -1.024 174.849 175.900 -0.046 0.000 1.008 214 Y CA -1.090 56.696 58.100 -0.524 0.000 1.129 214 Y CB 1.275 39.239 38.460 -0.827 0.000 1.185 214 Y HN 0.279 8.319 8.280 -0.401 0.000 0.476 215 N N 4.859 123.748 118.700 0.315 0.000 2.427 215 N HA -0.143 nan 4.740 nan 0.000 0.269 215 N C 0.862 176.626 175.510 0.424 0.000 1.235 215 N CA 0.974 54.257 53.050 0.388 0.000 0.934 215 N CB 0.712 39.517 38.487 0.529 0.000 1.121 215 N HN -0.003 8.634 8.380 0.429 0.000 0.480 216 L N 8.442 129.859 121.223 0.324 0.000 2.012 216 L HA -0.318 nan 4.340 nan 0.000 0.210 216 L C 0.887 177.707 176.870 -0.082 0.000 1.073 216 L CA 3.548 58.423 54.840 0.057 0.000 0.748 216 L CB -0.307 41.609 42.059 -0.238 0.000 0.891 216 L HN 0.181 8.578 8.230 0.279 0.000 0.431 217 F N -1.672 118.193 119.950 -0.142 0.000 2.065 217 F HA -0.424 nan 4.527 nan 0.000 0.298 217 F C 1.230 176.928 175.800 -0.169 0.000 1.112 217 F CA 3.086 60.969 58.000 -0.193 0.000 1.212 217 F CB -0.439 38.460 39.000 -0.167 0.000 0.975 217 F HN -0.725 7.723 8.300 0.172 -0.044 0.476 218 L N -2.121 118.837 121.223 -0.442 0.000 2.012 218 L HA -0.504 nan 4.340 nan 0.000 0.210 218 L C 2.178 178.919 176.870 -0.214 0.000 1.073 218 L CA 3.347 57.897 54.840 -0.484 0.000 0.748 218 L CB -0.500 41.551 42.059 -0.014 0.000 0.891 218 L HN -0.443 8.099 8.230 0.045 -0.286 0.431 219 V N -1.333 118.619 119.914 0.063 0.000 2.343 219 V HA -0.497 nan 4.120 nan 0.000 0.247 219 V C 1.851 177.965 176.094 0.034 0.000 1.051 219 V CA 4.305 66.696 62.300 0.153 0.000 1.036 219 V CB -1.219 30.840 31.823 0.392 0.000 0.654 219 V HN -0.376 7.922 8.190 0.181 0.000 0.451 220 A N -1.260 121.484 122.820 -0.126 0.000 1.877 220 A HA -0.383 nan 4.320 nan 0.000 0.216 220 A C 1.678 178.766 177.584 -0.826 0.000 1.186 220 A CA 3.481 55.227 52.037 -0.485 0.000 0.620 220 A CB -0.886 17.788 19.000 -0.543 0.000 0.822 220 A HN 0.495 8.550 8.150 -0.158 0.000 0.443 221 A N -1.895 120.574 122.820 -0.584 0.000 1.908 221 A HA -0.373 nan 4.320 nan 0.000 0.218 221 A C 1.873 179.491 177.584 0.057 0.000 1.181 221 A CA 3.104 54.935 52.037 -0.343 0.000 0.627 221 A CB -0.914 17.632 19.000 -0.756 0.000 0.818 221 A HN 0.199 7.961 8.150 -0.647 0.000 0.445 222 H N -0.401 118.604 119.070 -0.109 0.000 2.321 222 H HA -0.324 nan 4.556 nan 0.000 0.300 222 H C 2.389 177.667 175.328 -0.083 0.000 1.087 222 H CA 3.906 59.950 56.048 -0.006 0.000 1.319 222 H CB 0.347 30.109 29.762 -0.001 0.000 1.379 222 H HN -0.376 7.882 8.280 -0.037 0.000 0.501 223 E N -1.445 118.781 120.200 0.043 0.000 2.110 223 E HA -0.359 nan 4.350 nan 0.000 0.193 223 E C 2.626 179.278 176.600 0.088 0.000 0.988 223 E CA 2.477 58.896 56.400 0.032 0.000 0.804 223 E CB -0.644 28.968 29.700 -0.147 0.000 0.745 223 E HN 0.017 8.399 8.360 0.037 0.000 0.458 224 F N -1.596 118.323 119.950 -0.050 0.000 2.293 224 F HA -0.234 nan 4.527 nan 0.000 0.300 224 F C 2.201 177.803 175.800 -0.329 0.000 1.086 224 F CA 1.428 59.343 58.000 -0.142 0.000 1.375 224 F CB -0.258 38.602 39.000 -0.233 0.000 1.045 224 F HN 0.587 8.672 8.300 -0.187 0.103 0.516 225 G N -1.734 106.933 108.800 -0.222 0.000 2.422 225 G HA2 -0.369 nan 3.960 nan 0.000 0.218 225 G HA3 -0.369 nan 3.960 nan 0.000 0.218 225 G C 1.109 175.781 174.900 -0.380 0.000 1.146 225 G CA 2.498 47.183 45.100 -0.691 0.000 0.769 225 G HN -0.299 7.900 8.290 0.036 0.112 0.547 226 H N 2.356 121.309 119.070 -0.195 0.000 2.357 226 H HA -0.094 nan 4.556 nan 0.000 0.301 226 H C 3.068 178.374 175.328 -0.037 0.000 1.082 226 H CA 2.367 58.322 56.048 -0.155 0.000 1.342 226 H CB -0.552 29.109 29.762 -0.169 0.000 1.389 226 H HN -0.067 7.935 8.280 -0.293 0.102 0.511 227 S N 0.518 116.331 115.700 0.188 0.000 2.419 227 S HA -0.274 nan 4.470 nan 0.000 0.235 227 S C 1.749 176.594 174.600 0.408 0.000 1.019 227 S CA 4.154 62.526 58.200 0.287 0.000 0.982 227 S CB -0.086 63.295 63.200 0.301 0.000 0.789 227 S HN -0.088 8.267 8.310 0.189 0.068 0.490 228 L N -3.567 117.791 121.223 0.226 0.000 2.567 228 L HA 0.007 nan 4.340 nan 0.000 0.225 228 L C -0.023 177.012 176.870 0.275 0.000 1.119 228 L CA 0.332 55.364 54.840 0.319 0.000 0.871 228 L CB 0.253 42.318 42.059 0.010 0.000 1.036 228 L HN -0.352 7.756 8.230 0.041 0.147 0.459 229 G N -2.746 106.117 108.800 0.106 0.000 2.192 229 G HA2 -0.352 nan 3.960 nan 0.000 0.193 229 G HA3 -0.352 nan 3.960 nan 0.000 0.193 229 G C -0.726 174.170 174.900 -0.006 0.000 0.999 229 G CA -0.499 44.623 45.100 0.037 0.000 0.659 229 G HN -0.335 7.827 8.290 0.081 0.177 0.503 230 L N 0.875 122.069 121.223 -0.048 0.000 2.292 230 L HA 0.164 nan 4.340 nan 0.000 0.284 230 L C -0.971 175.881 176.870 -0.030 0.000 1.065 230 L CA -0.305 54.493 54.840 -0.069 0.000 0.806 230 L CB 0.538 42.506 42.059 -0.152 0.000 1.175 230 L HN -0.056 8.122 8.230 -0.087 0.000 0.431 231 D N 2.838 123.227 120.400 -0.019 0.000 2.511 231 D HA -0.032 nan 4.640 nan 0.000 0.276 231 D C -0.782 175.507 176.300 -0.018 0.000 1.220 231 D CA -2.134 51.845 54.000 -0.035 0.000 1.077 231 D CB 2.062 42.839 40.800 -0.038 0.000 1.126 231 D HN 0.090 8.453 8.370 -0.011 0.000 0.583 232 H N -1.632 117.520 119.070 0.137 0.000 2.732 232 H HA 0.010 nan 4.556 nan 0.000 0.351 232 H C -0.863 174.536 175.328 0.118 0.000 1.090 232 H CA 0.565 56.686 56.048 0.122 0.000 1.431 232 H CB 0.844 30.673 29.762 0.112 0.000 1.447 232 H HN 0.072 8.289 8.280 -0.105 0.000 0.582 233 S N 2.619 118.508 115.700 0.315 0.000 2.616 233 S HA 0.089 nan 4.470 nan 0.000 0.277 233 S C 0.040 174.857 174.600 0.362 0.000 1.234 233 S CA -1.093 57.272 58.200 0.275 0.000 1.028 233 S CB 1.118 64.476 63.200 0.263 0.000 0.988 233 S HN 0.146 8.552 8.310 0.362 0.122 0.522 234 K N 2.583 123.152 120.400 0.282 0.000 2.393 234 K HA 0.065 nan 4.320 nan 0.000 0.193 234 K C -0.427 176.324 176.600 0.251 0.000 1.026 234 K CA 0.221 56.698 56.287 0.317 0.000 1.064 234 K CB 0.400 33.011 32.500 0.186 0.000 0.833 234 K HN 0.172 8.544 8.250 0.204 0.000 0.521 235 D N 1.848 122.333 120.400 0.142 0.000 2.339 235 D HA 0.176 nan 4.640 nan 0.000 0.256 235 D C -0.335 175.727 176.300 -0.396 0.000 1.214 235 D CA -2.617 51.345 54.000 -0.064 0.000 0.877 235 D CB 0.765 41.563 40.800 -0.004 0.000 1.111 235 D HN -0.387 8.046 8.370 0.191 0.051 0.478 236 P HA -0.104 nan 4.420 nan 0.000 0.228 236 P C -0.093 176.825 177.300 -0.637 0.000 1.151 236 P CA 0.706 62.930 63.100 -1.460 0.000 0.770 236 P CB 0.097 31.276 31.700 -0.868 0.000 0.786 237 G N -1.975 106.633 108.800 -0.319 0.000 3.088 237 G HA2 -0.006 nan 3.960 nan 0.000 0.217 237 G HA3 -0.006 nan 3.960 nan 0.000 0.217 237 G C -0.660 174.211 174.900 -0.048 0.000 1.159 237 G CA -0.871 44.141 45.100 -0.147 0.000 0.760 237 G HN 0.059 8.485 8.290 -0.292 -0.312 0.550 238 A N 0.177 123.001 122.820 0.007 0.000 2.322 238 A HA 0.177 nan 4.320 nan 0.000 0.269 238 A C 0.506 178.214 177.584 0.207 0.000 1.094 238 A CA -0.963 51.142 52.037 0.114 0.000 0.807 238 A CB 1.191 20.287 19.000 0.161 0.000 1.047 238 A HN -0.524 7.438 8.150 -0.049 0.159 0.487 239 L N 2.079 123.434 121.223 0.220 0.000 2.201 239 L HA -0.107 nan 4.340 nan 0.000 0.212 239 L C 1.229 178.338 176.870 0.398 0.000 1.105 239 L CA 2.807 57.817 54.840 0.283 0.000 0.775 239 L CB 0.524 42.745 42.059 0.271 0.000 0.913 239 L HN 0.582 9.388 8.230 0.183 -0.466 0.440 240 M N -3.355 116.447 119.600 0.338 0.000 2.618 240 M HA -0.032 nan 4.480 nan 0.000 0.240 240 M C -0.000 176.579 176.300 0.466 0.000 1.123 240 M CA -1.648 53.823 55.300 0.285 0.000 1.060 240 M CB -2.061 30.621 32.600 0.137 0.000 1.535 240 M HN -0.342 8.395 8.290 0.292 -0.272 0.507 241 F N 4.529 124.631 119.950 0.252 0.000 2.495 241 F HA 0.079 nan 4.527 nan 0.000 0.365 241 F C -0.512 175.340 175.800 0.087 0.000 1.090 241 F CA -1.756 56.330 58.000 0.143 0.000 1.235 241 F CB 1.091 40.139 39.000 0.080 0.000 1.119 241 F HN -0.525 7.878 8.300 0.496 0.195 0.562 242 P HA -0.087 nan 4.420 nan 0.000 0.259 242 P C -1.858 175.175 177.300 -0.446 0.000 1.307 242 P CA 0.318 63.028 63.100 -0.649 0.000 0.768 242 P CB -1.602 29.518 31.700 -0.967 0.000 1.199 243 I N -5.010 115.403 120.570 -0.262 0.000 2.498 243 I HA 0.248 nan 4.170 nan 0.000 0.290 243 I C -1.426 174.754 176.117 0.105 0.000 1.032 243 I CA -1.602 59.674 61.300 -0.041 0.000 1.073 243 I CB 2.363 40.394 38.000 0.052 0.000 1.251 243 I HN -0.851 7.174 8.210 -0.157 0.091 0.426 244 Y N 7.250 127.562 120.300 0.020 0.000 2.442 244 Y HA -0.029 nan 4.550 nan 0.000 0.330 244 Y C -0.842 175.146 175.900 0.147 0.000 1.129 244 Y CA 1.135 59.295 58.100 0.101 0.000 1.365 244 Y CB 0.460 39.040 38.460 0.200 0.000 1.233 244 Y HN 0.248 8.664 8.280 0.226 0.000 0.529 245 T N 9.081 123.333 114.554 -0.504 0.000 2.916 245 T HA 0.103 nan 4.350 nan 0.000 0.305 245 T C -1.989 172.412 174.700 -0.499 0.000 1.119 245 T CA -0.476 61.421 62.100 -0.339 0.000 1.008 245 T CB 1.701 70.514 68.868 -0.092 0.000 1.129 245 T HN 0.009 7.889 8.240 -0.600 0.000 0.480 246 Y N 2.519 122.596 120.300 -0.372 0.000 2.326 246 Y HA 0.218 nan 4.550 nan 0.000 0.329 246 Y C 0.471 176.332 175.900 -0.064 0.000 0.973 246 Y CA -0.077 57.901 58.100 -0.203 0.000 1.162 246 Y CB 1.728 40.136 38.460 -0.088 0.000 1.147 246 Y HN 0.114 8.373 8.280 -0.035 0.000 0.456 247 T N 3.283 117.615 114.554 -0.370 0.000 2.985 247 T HA -0.047 nan 4.350 nan 0.000 0.266 247 T C 0.907 175.460 174.700 -0.246 0.000 1.076 247 T CA 0.087 62.046 62.100 -0.234 0.000 1.135 247 T CB -0.144 68.622 68.868 -0.170 0.000 0.890 247 T HN 0.626 8.597 8.240 -0.448 0.000 0.480 248 G N 1.191 109.649 108.800 -0.570 0.000 2.176 248 G HA2 -0.314 nan 3.960 nan 0.000 0.253 248 G HA3 -0.314 nan 3.960 nan 0.000 0.253 248 G C -1.077 173.747 174.900 -0.127 0.000 0.979 248 G CA -0.381 44.598 45.100 -0.202 0.000 0.641 248 G HN -0.060 7.482 8.290 -1.246 0.000 0.530 249 K N 1.433 121.732 120.400 -0.168 0.000 2.172 249 K HA 0.193 nan 4.320 nan 0.000 0.276 249 K C 0.550 177.118 176.600 -0.054 0.000 1.013 249 K CA -1.241 55.009 56.287 -0.062 0.000 0.913 249 K CB 0.773 33.254 32.500 -0.032 0.000 1.055 249 K HN -0.775 7.258 8.250 -0.259 0.061 0.461 250 S N 3.979 119.659 115.700 -0.033 0.000 2.399 250 S HA -0.231 nan 4.470 nan 0.000 0.231 250 S C 0.063 174.514 174.600 -0.249 0.000 1.022 250 S CA 2.046 60.162 58.200 -0.140 0.000 0.983 250 S CB 0.267 63.351 63.200 -0.193 0.000 0.803 250 S HN 0.372 8.682 8.310 0.001 0.000 0.480 251 H N -0.146 118.917 119.070 -0.012 0.000 2.459 251 H HA 0.111 nan 4.556 nan 0.000 0.332 251 H C -1.489 173.874 175.328 0.058 0.000 1.094 251 H CA -0.742 55.311 56.048 0.009 0.000 1.224 251 H CB 0.666 30.420 29.762 -0.014 0.000 1.449 251 H HN -0.558 7.754 8.280 0.125 0.043 0.484 252 F N 5.617 125.598 119.950 0.051 0.000 2.421 252 F HA 0.179 nan 4.527 nan 0.000 0.337 252 F C -1.184 174.647 175.800 0.051 0.000 1.105 252 F CA -0.657 57.382 58.000 0.065 0.000 1.049 252 F CB 1.655 40.759 39.000 0.174 0.000 1.139 252 F HN 0.152 8.613 8.300 0.269 0.000 0.479 253 M N 6.518 125.631 119.600 -0.811 0.000 2.142 253 M HA 0.233 nan 4.480 nan 0.000 0.299 253 M C -1.754 173.996 176.300 -0.917 0.000 0.960 253 M CA -1.012 53.935 55.300 -0.588 0.000 0.920 253 M CB 1.870 34.275 32.600 -0.325 0.000 1.541 253 M HN 0.103 7.764 8.290 -1.048 0.000 0.429 254 L N 7.675 128.566 121.223 -0.553 0.000 2.534 254 L HA 0.122 nan 4.340 nan 0.000 0.271 254 L C -1.870 174.863 176.870 -0.228 0.000 1.178 254 L CA -1.356 53.283 54.840 -0.334 0.000 0.907 254 L CB 0.330 42.311 42.059 -0.129 0.000 1.164 254 L HN 0.228 8.277 8.230 -0.301 0.000 0.482 255 P HA 0.079 nan 4.420 nan 0.000 0.269 255 P C -0.184 177.100 177.300 -0.026 0.000 1.209 255 P CA -0.309 62.735 63.100 -0.093 0.000 0.776 255 P CB 0.926 32.598 31.700 -0.046 0.000 0.876 256 D N 2.268 122.656 120.400 -0.019 0.000 2.149 256 D HA -0.430 nan 4.640 nan 0.000 0.198 256 D C 1.743 178.072 176.300 0.048 0.000 0.990 256 D CA 4.058 58.066 54.000 0.013 0.000 0.839 256 D CB -0.377 40.426 40.800 0.004 0.000 0.948 256 D HN 0.506 8.853 8.370 -0.038 0.000 0.460 257 D N -2.347 118.083 120.400 0.050 0.000 2.149 257 D HA -0.249 nan 4.640 nan 0.000 0.198 257 D C 1.662 178.039 176.300 0.127 0.000 0.990 257 D CA 3.335 57.383 54.000 0.079 0.000 0.839 257 D CB 0.128 40.972 40.800 0.075 0.000 0.948 257 D HN 0.364 8.740 8.370 0.028 0.011 0.460 258 D N -0.502 119.990 120.400 0.153 0.000 2.162 258 D HA -0.160 nan 4.640 nan 0.000 0.203 258 D C 2.327 178.806 176.300 0.299 0.000 0.967 258 D CA 3.169 57.329 54.000 0.266 0.000 0.840 258 D CB 0.231 41.203 40.800 0.287 0.000 0.972 258 D HN -0.590 7.848 8.370 0.114 0.000 0.482 259 V N 1.769 121.797 119.914 0.189 0.000 2.295 259 V HA -0.441 nan 4.120 nan 0.000 0.246 259 V C 2.420 178.620 176.094 0.177 0.000 1.049 259 V CA 4.762 67.172 62.300 0.182 0.000 1.024 259 V CB -0.657 31.227 31.823 0.102 0.000 0.648 259 V HN -0.136 8.055 8.190 0.126 0.074 0.447 260 Q N -1.743 118.137 119.800 0.133 0.000 2.170 260 Q HA -0.240 nan 4.340 nan 0.000 0.203 260 Q C 2.884 178.958 176.000 0.123 0.000 0.976 260 Q CA 2.469 58.338 55.803 0.110 0.000 0.858 260 Q CB -1.038 27.748 28.738 0.080 0.000 0.907 260 Q HN 0.420 8.759 8.270 0.115 0.000 0.433 261 G N -0.183 108.706 108.800 0.148 0.000 2.414 261 G HA2 -0.260 nan 3.960 nan 0.000 0.215 261 G HA3 -0.260 nan 3.960 nan 0.000 0.215 261 G C 1.318 176.312 174.900 0.156 0.000 1.188 261 G CA 1.492 46.674 45.100 0.137 0.000 0.783 261 G HN -0.342 7.946 8.290 0.163 0.099 0.537 262 I N 2.438 123.155 120.570 0.245 0.000 2.361 262 I HA -0.330 nan 4.170 nan 0.000 0.251 262 I C 1.176 177.472 176.117 0.298 0.000 1.133 262 I CA 1.569 63.044 61.300 0.291 0.000 1.413 262 I CB 0.152 38.418 38.000 0.442 0.000 1.073 262 I HN 0.336 8.732 8.210 0.311 0.000 0.424 263 Q N -1.861 118.079 119.800 0.233 0.000 2.311 263 Q HA -0.234 nan 4.340 nan 0.000 0.203 263 Q C 2.826 178.895 176.000 0.115 0.000 0.954 263 Q CA 2.977 58.891 55.803 0.186 0.000 0.885 263 Q CB -0.251 28.579 28.738 0.153 0.000 0.963 263 Q HN 0.090 8.482 8.270 0.226 0.013 0.471 264 S N 0.051 115.803 115.700 0.087 0.000 2.474 264 S HA -0.216 nan 4.470 nan 0.000 0.235 264 S C 0.832 175.418 174.600 -0.024 0.000 0.997 264 S CA 3.294 61.514 58.200 0.035 0.000 0.949 264 S CB -0.206 63.014 63.200 0.033 0.000 0.766 264 S HN -0.279 7.961 8.310 0.108 0.135 0.517 265 L N -1.244 119.946 121.223 -0.056 0.000 2.349 265 L HA 0.027 nan 4.340 nan 0.000 0.200 265 L C 1.716 178.313 176.870 -0.454 0.000 1.064 265 L CA 2.011 56.676 54.840 -0.293 0.000 0.821 265 L CB 1.264 43.072 42.059 -0.417 0.000 1.027 265 L HN -0.814 7.275 8.230 0.032 0.160 0.476 266 Y N -5.464 114.878 120.300 0.070 0.000 2.442 266 Y HA -0.037 nan 4.550 nan 0.000 0.250 266 Y C 0.319 176.259 175.900 0.067 0.000 1.113 266 Y CA 0.249 58.392 58.100 0.072 0.000 1.273 266 Y CB 1.628 40.141 38.460 0.089 0.000 1.138 266 Y HN -0.385 7.981 8.280 0.144 0.000 0.522 267 G N -0.293 108.609 108.800 0.171 0.000 2.795 267 G HA2 -0.265 nan 3.960 nan 0.000 0.664 267 G HA3 -0.265 nan 3.960 nan 0.000 0.664 267 G C -2.807 172.184 174.900 0.153 0.000 1.381 267 G CA -1.052 44.126 45.100 0.130 0.000 0.853 267 G HN -0.425 7.836 8.290 0.148 0.118 0.545 268 P HA 0.158 nan 4.420 nan 0.000 0.306 268 P C -1.687 175.675 177.300 0.103 0.000 1.309 268 P CA -0.789 62.380 63.100 0.114 0.000 0.759 268 P CB 1.201 32.954 31.700 0.088 0.000 1.314 269 G N 0.000 108.856 108.800 0.093 0.000 5.446 269 G HA2 0.000 nan 3.960 nan 0.000 0.244 269 G HA3 0.000 nan 3.960 nan 0.000 0.244 269 G CA 0.000 45.147 45.100 0.078 0.000 0.502 269 G HN 0.000 8.347 8.290 0.094 0.000 0.925