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 1xud_1_A 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 SLYGPGDED 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 0.000 175.863 175.900 -0.062 0.000 1.272 104 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 104 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 105 N N 0.462 119.268 118.700 0.177 0.000 2.425 105 N HA 0.609 5.350 4.740 0.002 0.000 0.289 105 N C -1.412 174.100 175.510 0.003 0.000 1.074 105 N CA -0.839 52.248 53.050 0.060 0.000 0.905 105 N CB 2.892 41.363 38.487 -0.026 0.000 1.586 105 N HN 0.823 nan 8.380 nan 0.000 0.490 106 V N -0.810 119.118 119.914 0.023 0.000 2.837 106 V HA 0.623 4.745 4.120 0.002 0.000 0.310 106 V C -0.013 176.040 176.094 -0.068 0.000 1.059 106 V CA -0.780 61.467 62.300 -0.089 0.000 1.004 106 V CB 0.577 32.404 31.823 0.007 0.000 1.045 106 V HN 0.507 nan 8.190 nan 0.000 0.465 107 F N 1.868 121.825 119.950 0.011 0.000 2.572 107 F HA 0.357 4.885 4.527 0.002 0.000 0.370 107 F C -1.246 174.544 175.800 -0.016 0.000 1.103 107 F CA -1.166 56.828 58.000 -0.010 0.000 1.286 107 F CB 0.074 39.060 39.000 -0.024 0.000 1.105 107 F HN 0.432 nan 8.300 nan 0.000 0.583 108 P HA -0.045 nan 4.420 nan 0.000 0.267 108 P C 0.574 177.900 177.300 0.044 0.000 1.195 108 P CA -0.047 63.097 63.100 0.074 0.000 0.773 108 P CB 0.560 32.279 31.700 0.031 0.000 0.837 109 R N 0.631 121.139 120.500 0.012 0.000 2.075 109 R HA -0.046 4.295 4.340 0.002 0.000 0.232 109 R C 0.421 176.702 176.300 -0.031 0.000 1.126 109 R CA 1.512 57.611 56.100 -0.003 0.000 0.963 109 R CB -0.224 30.070 30.300 -0.009 0.000 0.858 109 R HN 0.708 nan 8.270 nan 0.000 0.435 110 T N -1.637 112.882 114.554 -0.058 0.000 2.932 110 T HA 0.363 4.714 4.350 0.002 0.000 0.289 110 T C -0.536 174.092 174.700 -0.121 0.000 1.039 110 T CA -0.982 61.064 62.100 -0.090 0.000 1.024 110 T CB 1.789 70.591 68.868 -0.109 0.000 1.090 110 T HN -0.013 nan 8.240 nan 0.000 0.496 111 L N 2.934 124.072 121.223 -0.140 0.000 2.407 111 L HA 0.447 4.788 4.340 0.002 0.000 0.282 111 L C 0.190 176.931 176.870 -0.214 0.000 1.110 111 L CA 0.661 55.389 54.840 -0.186 0.000 0.863 111 L CB -1.067 40.884 42.059 -0.180 0.000 1.207 111 L HN 0.934 nan 8.230 nan 0.000 0.454 112 K N 2.563 122.822 120.400 -0.234 0.000 2.579 112 K HA 0.396 4.717 4.320 0.002 0.000 0.284 112 K C -1.605 174.912 176.600 -0.138 0.000 0.990 112 K CA -1.001 55.175 56.287 -0.185 0.000 0.880 112 K CB 0.511 32.852 32.500 -0.266 0.000 1.488 112 K HN 0.185 nan 8.250 nan 0.000 0.425 113 W N 1.604 123.055 121.300 0.252 0.000 2.238 113 W HA 0.142 4.804 4.660 0.002 0.000 0.321 113 W C 1.182 177.804 176.519 0.171 0.000 1.293 113 W CA -0.067 57.379 57.345 0.169 0.000 1.204 113 W CB 1.361 30.889 29.460 0.113 0.000 1.167 113 W HN 0.785 nan 8.180 nan 0.000 0.553 114 S N 1.400 117.280 115.700 0.300 0.000 2.634 114 S HA 0.098 4.570 4.470 0.002 0.000 0.221 114 S C 0.022 174.720 174.600 0.164 0.000 0.952 114 S CA -0.432 57.881 58.200 0.189 0.000 0.930 114 S CB -0.533 62.740 63.200 0.122 0.000 0.780 114 S HN 0.500 nan 8.310 nan 0.000 0.498 115 K N -0.423 120.089 120.400 0.186 0.000 2.464 115 K HA 0.507 4.828 4.320 0.002 0.000 0.253 115 K C 0.104 176.708 176.600 0.008 0.000 0.933 115 K CA -1.050 55.283 56.287 0.076 0.000 0.801 115 K CB 1.153 33.677 32.500 0.040 0.000 1.271 115 K HN -0.187 nan 8.250 nan 0.000 0.430 116 M N 0.881 120.452 119.600 -0.048 0.000 2.388 116 M HA 0.037 4.518 4.480 0.002 0.000 0.265 116 M C -0.160 175.981 176.300 -0.264 0.000 1.088 116 M CA 0.840 56.055 55.300 -0.143 0.000 1.134 116 M CB -1.028 31.517 32.600 -0.092 0.000 1.384 116 M HN 0.668 nan 8.290 nan 0.000 0.447 117 N N 1.580 120.153 118.700 -0.211 0.000 2.415 117 N HA 0.387 5.129 4.740 0.002 0.000 0.246 117 N C -0.976 174.344 175.510 -0.316 0.000 1.078 117 N CA -0.123 52.776 53.050 -0.252 0.000 0.942 117 N CB 1.035 39.426 38.487 -0.160 0.000 1.140 117 N HN 0.140 nan 8.380 nan 0.000 0.501 118 L N 1.480 122.427 121.223 -0.460 0.000 2.330 118 L HA 0.557 4.898 4.340 0.002 0.000 0.271 118 L C 0.507 177.181 176.870 -0.325 0.000 1.013 118 L CA -0.837 53.713 54.840 -0.483 0.000 0.816 118 L CB 1.941 43.595 42.059 -0.675 0.000 1.287 118 L HN 0.455 nan 8.230 nan 0.000 0.435 119 T N -1.566 112.818 114.554 -0.284 0.000 2.908 119 T HA 0.697 5.048 4.350 0.002 0.000 0.290 119 T C -0.884 173.716 174.700 -0.166 0.000 1.034 119 T CA -0.661 61.309 62.100 -0.218 0.000 1.010 119 T CB 1.805 70.554 68.868 -0.198 0.000 1.068 119 T HN 0.510 nan 8.240 nan 0.000 0.481 120 Y N -0.476 119.649 120.300 -0.291 0.000 2.581 120 Y HA 0.842 5.394 4.550 0.002 0.000 0.345 120 Y C -0.719 175.083 175.900 -0.165 0.000 1.036 120 Y CA -1.528 56.413 58.100 -0.266 0.000 1.042 120 Y CB 1.842 40.042 38.460 -0.433 0.000 1.289 120 Y HN 0.993 nan 8.280 nan 0.000 0.471 121 R N 3.116 123.642 120.500 0.044 0.000 2.533 121 R HA 0.559 4.900 4.340 0.002 0.000 0.288 121 R C -2.065 174.271 176.300 0.060 0.000 1.039 121 R CA -0.715 55.367 56.100 -0.029 0.000 0.909 121 R CB 1.486 31.765 30.300 -0.034 0.000 1.195 121 R HN 0.966 nan 8.270 nan 0.000 0.438 122 I N 5.827 126.427 120.570 0.049 0.000 2.294 122 I HA 0.077 4.248 4.170 0.002 0.000 0.295 122 I C 1.318 177.437 176.117 0.003 0.000 1.098 122 I CA -0.378 60.922 61.300 -0.001 0.000 1.277 122 I CB 1.511 39.493 38.000 -0.030 0.000 1.434 122 I HN 0.526 nan 8.210 nan 0.000 0.498 123 V N 5.592 125.523 119.914 0.030 0.000 2.358 123 V HA -0.177 3.945 4.120 0.002 0.000 0.246 123 V C 0.639 176.803 176.094 0.116 0.000 1.047 123 V CA 1.564 63.913 62.300 0.081 0.000 1.035 123 V CB -1.033 30.843 31.823 0.088 0.000 0.658 123 V HN 0.989 nan 8.190 nan 0.000 0.452 124 N N -2.409 116.345 118.700 0.089 0.000 3.039 124 N HA 0.411 5.153 4.740 0.002 0.000 0.257 124 N C -1.564 173.966 175.510 0.032 0.000 1.497 124 N CA -0.897 52.255 53.050 0.170 0.000 0.861 124 N CB 1.085 39.686 38.487 0.190 0.000 1.479 124 N HN 0.012 nan 8.380 nan 0.000 0.547 125 Y N -1.375 118.895 120.300 -0.049 0.000 2.499 125 Y HA 0.581 5.132 4.550 0.002 0.000 0.347 125 Y C 0.654 176.198 175.900 -0.593 0.000 0.987 125 Y CA -0.900 56.986 58.100 -0.357 0.000 1.044 125 Y CB 2.167 40.325 38.460 -0.505 0.000 1.245 125 Y HN 0.660 nan 8.280 nan 0.000 0.461 126 T N 2.615 116.513 114.554 -1.093 0.000 2.898 126 T HA 0.176 4.527 4.350 0.002 0.000 0.301 126 T C -1.813 172.718 174.700 -0.281 0.000 1.049 126 T CA -1.482 60.147 62.100 -0.784 0.000 1.095 126 T CB 0.706 68.992 68.868 -0.971 0.000 0.976 126 T HN 0.451 nan 8.240 nan 0.000 0.539 127 P HA 0.090 nan 4.420 nan 0.000 0.229 127 P C 0.741 178.026 177.300 -0.026 0.000 1.160 127 P CA 0.395 63.471 63.100 -0.040 0.000 0.777 127 P CB 0.191 31.887 31.700 -0.007 0.000 0.814 128 D N -1.032 119.354 120.400 -0.022 0.000 2.219 128 D HA 0.002 4.643 4.640 0.002 0.000 0.205 128 D C 0.906 177.209 176.300 0.005 0.000 0.970 128 D CA 1.196 55.203 54.000 0.011 0.000 0.851 128 D CB -0.019 40.825 40.800 0.074 0.000 0.943 128 D HN 0.256 nan 8.370 nan 0.000 0.488 129 M N -0.773 118.815 119.600 -0.020 0.000 2.619 129 M HA 0.210 4.692 4.480 0.002 0.000 0.297 129 M C 0.051 176.360 176.300 0.015 0.000 1.229 129 M CA -0.755 54.541 55.300 -0.006 0.000 0.860 129 M CB 2.639 35.227 32.600 -0.019 0.000 1.741 129 M HN -0.257 nan 8.290 nan 0.000 0.462 130 T N -3.293 111.282 114.554 0.035 0.000 2.813 130 T HA 0.205 4.556 4.350 0.002 0.000 0.297 130 T C 0.897 175.674 174.700 0.129 0.000 1.036 130 T CA -0.120 62.024 62.100 0.073 0.000 1.044 130 T CB 0.426 69.316 68.868 0.036 0.000 0.993 130 T HN 0.686 nan 8.240 nan 0.000 0.535 131 H N 0.130 119.135 119.070 -0.109 0.000 2.352 131 H HA -0.098 4.460 4.556 0.002 0.000 0.299 131 H C 2.589 177.950 175.328 0.055 0.000 1.097 131 H CA 1.435 57.391 56.048 -0.152 0.000 1.311 131 H CB -0.090 29.413 29.762 -0.432 0.000 1.377 131 H HN 0.710 nan 8.280 nan 0.000 0.504 132 S N 0.473 116.261 115.700 0.148 0.000 2.368 132 S HA -0.169 4.303 4.470 0.002 0.000 0.225 132 S C 1.950 176.600 174.600 0.084 0.000 1.030 132 S CA 1.309 59.575 58.200 0.110 0.000 0.999 132 S CB -0.057 63.180 63.200 0.062 0.000 0.844 132 S HN 0.448 nan 8.310 nan 0.000 0.459 133 E N -0.039 120.194 120.200 0.054 0.000 2.077 133 E HA -0.096 4.255 4.350 0.002 0.000 0.193 133 E C 2.159 178.733 176.600 -0.043 0.000 0.989 133 E CA 1.436 57.842 56.400 0.010 0.000 0.800 133 E CB -0.195 29.507 29.700 0.003 0.000 0.746 133 E HN 0.388 nan 8.360 nan 0.000 0.452 134 V N 1.432 121.324 119.914 -0.036 0.000 2.307 134 V HA -0.249 3.873 4.120 0.002 0.000 0.245 134 V C 1.983 177.946 176.094 -0.218 0.000 1.045 134 V CA 1.899 64.063 62.300 -0.227 0.000 1.024 134 V CB -0.437 31.342 31.823 -0.073 0.000 0.651 134 V HN 0.225 nan 8.190 nan 0.000 0.449 135 E N -0.003 120.263 120.200 0.111 0.000 2.077 135 E HA -0.265 4.086 4.350 0.002 0.000 0.193 135 E C 2.280 178.980 176.600 0.168 0.000 0.989 135 E CA 1.439 57.979 56.400 0.233 0.000 0.800 135 E CB -0.185 29.686 29.700 0.285 0.000 0.746 135 E HN 0.515 nan 8.360 nan 0.000 0.452 136 K N 0.786 121.237 120.400 0.086 0.000 2.026 136 K HA -0.157 4.164 4.320 0.002 0.000 0.208 136 K C 2.173 178.794 176.600 0.035 0.000 1.048 136 K CA 1.223 57.548 56.287 0.062 0.000 0.929 136 K CB -0.129 32.386 32.500 0.025 0.000 0.713 136 K HN 0.100 nan 8.250 nan 0.000 0.439 137 A N 0.726 123.516 122.820 -0.050 0.000 1.883 137 A HA -0.148 4.173 4.320 0.002 0.000 0.217 137 A C 1.912 179.545 177.584 0.081 0.000 1.186 137 A CA 1.449 53.459 52.037 -0.045 0.000 0.624 137 A CB -0.766 18.099 19.000 -0.225 0.000 0.822 137 A HN 0.350 nan 8.150 nan 0.000 0.444 138 F N 0.017 120.006 119.950 0.064 0.000 2.186 138 F HA -0.022 4.506 4.527 0.002 0.000 0.299 138 F C 2.189 178.055 175.800 0.109 0.000 1.090 138 F CA 1.215 59.244 58.000 0.048 0.000 1.307 138 F CB -0.644 38.395 39.000 0.064 0.000 1.019 138 F HN 0.242 nan 8.300 nan 0.000 0.489 139 K N 0.831 121.445 120.400 0.356 0.000 2.057 139 K HA -0.225 4.097 4.320 0.002 0.000 0.207 139 K C 2.274 179.025 176.600 0.252 0.000 1.049 139 K CA 1.552 58.035 56.287 0.326 0.000 0.931 139 K CB -0.148 32.518 32.500 0.276 0.000 0.714 139 K HN 0.125 nan 8.250 nan 0.000 0.440 140 K N -0.047 120.463 120.400 0.183 0.000 2.097 140 K HA -0.106 4.215 4.320 0.002 0.000 0.205 140 K C 1.918 178.673 176.600 0.259 0.000 1.050 140 K CA 1.136 57.494 56.287 0.119 0.000 0.938 140 K CB -0.121 32.307 32.500 -0.120 0.000 0.718 140 K HN 0.234 nan 8.250 nan 0.000 0.442 141 A N 0.440 123.451 122.820 0.318 0.000 1.898 141 A HA -0.106 4.215 4.320 0.002 0.000 0.216 141 A C 1.833 179.473 177.584 0.093 0.000 1.181 141 A CA 1.118 53.223 52.037 0.112 0.000 0.620 141 A CB -0.657 18.286 19.000 -0.096 0.000 0.819 141 A HN 0.321 nan 8.150 nan 0.000 0.442 142 F N 0.055 120.081 119.950 0.126 0.000 2.186 142 F HA -0.037 4.491 4.527 0.002 0.000 0.299 142 F C 2.185 178.010 175.800 0.040 0.000 1.090 142 F CA 1.589 59.471 58.000 -0.196 0.000 1.307 142 F CB -0.220 38.380 39.000 -0.667 0.000 1.019 142 F HN 0.192 nan 8.300 nan 0.000 0.489 143 K N 0.245 120.811 120.400 0.277 0.000 2.209 143 K HA -0.110 4.212 4.320 0.002 0.000 0.204 143 K C 1.993 178.694 176.600 0.169 0.000 1.048 143 K CA 0.799 57.230 56.287 0.240 0.000 0.940 143 K CB -0.142 32.466 32.500 0.180 0.000 0.729 143 K HN 0.090 nan 8.250 nan 0.000 0.451 144 V N 0.162 120.107 119.914 0.053 0.000 2.392 144 V HA -0.247 3.874 4.120 0.002 0.000 0.249 144 V C 1.516 177.511 176.094 -0.165 0.000 1.059 144 V CA 1.940 64.154 62.300 -0.143 0.000 1.051 144 V CB -0.435 31.106 31.823 -0.470 0.000 0.658 144 V HN 0.476 nan 8.190 nan 0.000 0.455 145 W N -0.084 121.344 121.300 0.213 0.000 2.539 145 W HA -0.036 4.625 4.660 0.002 0.000 0.281 145 W C 2.822 179.512 176.519 0.284 0.000 1.220 145 W CA 0.841 58.336 57.345 0.250 0.000 1.332 145 W CB -0.588 29.038 29.460 0.277 0.000 1.095 145 W HN 0.260 nan 8.180 nan 0.000 0.571 146 S N -0.239 115.800 115.700 0.564 0.000 2.423 146 S HA -0.184 4.287 4.470 0.002 0.000 0.231 146 S C 1.280 176.025 174.600 0.242 0.000 1.014 146 S CA 1.507 59.940 58.200 0.388 0.000 0.965 146 S CB -0.535 62.909 63.200 0.407 0.000 0.785 146 S HN 0.084 nan 8.310 nan 0.000 0.495 147 D N 1.523 122.055 120.400 0.220 0.000 2.264 147 D HA -0.023 4.618 4.640 0.002 0.000 0.208 147 D C 1.597 177.986 176.300 0.148 0.000 0.966 147 D CA 1.260 55.354 54.000 0.157 0.000 0.864 147 D CB 0.052 40.931 40.800 0.132 0.000 0.933 147 D HN 0.595 nan 8.370 nan 0.000 0.499 148 V N -2.630 117.397 119.914 0.187 0.000 3.176 148 V HA 0.376 4.497 4.120 0.002 0.000 0.332 148 V C 0.347 176.564 176.094 0.204 0.000 1.414 148 V CA 0.146 62.554 62.300 0.181 0.000 1.133 148 V CB 0.007 31.942 31.823 0.185 0.000 1.088 148 V HN 0.051 nan 8.190 nan 0.000 0.473 149 T N -3.548 111.124 114.554 0.197 0.000 2.681 149 T HA 0.631 4.982 4.350 0.002 0.000 0.296 149 T C -2.958 171.806 174.700 0.107 0.000 1.157 149 T CA -1.007 61.201 62.100 0.179 0.000 1.025 149 T CB 1.553 70.546 68.868 0.208 0.000 1.441 149 T HN -0.016 nan 8.240 nan 0.000 0.504 150 P HA 0.389 nan 4.420 nan 0.000 0.262 150 P C -0.037 177.225 177.300 -0.064 0.000 1.304 150 P CA -0.305 62.808 63.100 0.022 0.000 0.859 150 P CB -0.077 31.647 31.700 0.040 0.000 1.310 151 L N 0.552 121.697 121.223 -0.130 0.000 2.456 151 L HA 0.128 4.470 4.340 0.002 0.000 0.272 151 L C 0.626 177.253 176.870 -0.405 0.000 1.189 151 L CA 0.392 55.014 54.840 -0.362 0.000 0.846 151 L CB 0.063 41.811 42.059 -0.518 0.000 1.111 151 L HN 0.007 nan 8.230 nan 0.000 0.475 152 N N 2.428 120.784 118.700 -0.573 0.000 2.284 152 N HA 0.504 5.246 4.740 0.002 0.000 0.300 152 N C -1.295 173.795 175.510 -0.701 0.000 1.047 152 N CA -0.398 52.396 53.050 -0.428 0.000 0.821 152 N CB 2.112 40.460 38.487 -0.233 0.000 1.337 152 N HN 0.229 nan 8.380 nan 0.000 0.482 153 F N 0.386 120.254 119.950 -0.137 0.000 2.477 153 F HA 0.350 4.878 4.527 0.002 0.000 0.335 153 F C 0.410 176.133 175.800 -0.128 0.000 1.130 153 F CA -0.450 57.412 58.000 -0.230 0.000 0.948 153 F CB 1.795 40.545 39.000 -0.416 0.000 1.154 153 F HN 0.086 nan 8.300 nan 0.000 0.439 154 T N 3.502 118.025 114.554 -0.051 0.000 2.792 154 T HA 0.371 4.723 4.350 0.002 0.000 0.280 154 T C -0.237 174.224 174.700 -0.399 0.000 0.990 154 T CA -0.760 61.256 62.100 -0.140 0.000 0.960 154 T CB 1.381 70.167 68.868 -0.136 0.000 0.939 154 T HN 0.494 nan 8.240 nan 0.000 0.439 155 R N 3.446 123.614 120.500 -0.552 0.000 2.390 155 R HA 0.490 4.831 4.340 0.002 0.000 0.291 155 R C -0.951 175.051 176.300 -0.496 0.000 1.070 155 R CA -0.398 55.122 56.100 -0.967 0.000 1.014 155 R CB 0.329 30.140 30.300 -0.816 0.000 1.007 155 R HN 0.573 nan 8.270 nan 0.000 0.466 156 L N 3.866 124.803 121.223 -0.476 0.000 2.334 156 L HA 0.323 4.664 4.340 0.002 0.000 0.276 156 L C 0.256 176.989 176.870 -0.228 0.000 1.014 156 L CA -0.792 53.919 54.840 -0.215 0.000 0.815 156 L CB 1.944 43.913 42.059 -0.150 0.000 1.268 156 L HN 0.816 nan 8.230 nan 0.000 0.428 157 H N -0.406 118.634 119.070 -0.049 0.000 2.563 157 H HA 0.082 4.639 4.556 0.002 0.000 0.264 157 H C -0.778 174.567 175.328 0.029 0.000 0.957 157 H CA 0.177 56.232 56.048 0.011 0.000 1.173 157 H CB 0.303 30.081 29.762 0.027 0.000 1.420 157 H HN 0.711 nan 8.280 nan 0.000 0.551 158 D N -2.683 117.777 120.400 0.099 0.000 2.692 158 D HA 0.482 5.124 4.640 0.002 0.000 0.303 158 D C 0.412 176.733 176.300 0.035 0.000 1.278 158 D CA -0.441 53.602 54.000 0.070 0.000 0.852 158 D CB 0.757 41.604 40.800 0.078 0.000 1.375 158 D HN 0.192 nan 8.370 nan 0.000 0.453 159 G N -0.962 107.858 108.800 0.032 0.000 2.681 159 G HA2 -0.077 3.884 3.960 0.002 0.000 0.220 159 G HA3 -0.077 3.884 3.960 0.002 0.000 0.220 159 G C -0.829 174.079 174.900 0.014 0.000 1.353 159 G CA -0.359 44.752 45.100 0.019 0.000 0.872 159 G HN 0.784 nan 8.290 nan 0.000 0.557 160 I N 1.696 122.270 120.570 0.006 0.000 2.312 160 I HA 0.568 4.739 4.170 0.002 0.000 0.290 160 I C 0.923 177.032 176.117 -0.014 0.000 1.008 160 I CA -0.127 61.177 61.300 0.007 0.000 1.226 160 I CB 1.049 39.057 38.000 0.013 0.000 1.371 160 I HN 0.934 nan 8.210 nan 0.000 0.468 161 A N 4.936 127.744 122.820 -0.020 0.000 2.299 161 A HA 0.378 4.700 4.320 0.002 0.000 0.332 161 A C 0.684 178.236 177.584 -0.052 0.000 1.131 161 A CA -0.588 51.415 52.037 -0.058 0.000 0.844 161 A CB 0.761 19.716 19.000 -0.075 0.000 1.251 161 A HN 0.725 nan 8.150 nan 0.000 0.486 162 D N -0.039 120.281 120.400 -0.134 0.000 2.117 162 D HA -0.058 4.583 4.640 0.002 0.000 0.197 162 D C 0.202 176.449 176.300 -0.089 0.000 0.987 162 D CA 1.717 55.595 54.000 -0.204 0.000 0.829 162 D CB 0.034 40.475 40.800 -0.598 0.000 0.961 162 D HN 0.474 nan 8.370 nan 0.000 0.460 163 I N 1.953 122.475 120.570 -0.080 0.000 2.405 163 I HA 0.109 4.280 4.170 0.002 0.000 0.280 163 I C -0.236 175.923 176.117 0.070 0.000 1.027 163 I CA -0.413 60.905 61.300 0.029 0.000 1.161 163 I CB 1.176 39.166 38.000 -0.018 0.000 1.300 163 I HN -0.288 nan 8.210 nan 0.000 0.463 164 M N 7.000 126.664 119.600 0.107 0.000 2.120 164 M HA 0.440 4.922 4.480 0.002 0.000 0.354 164 M C -0.319 176.067 176.300 0.143 0.000 1.287 164 M CA -0.127 55.243 55.300 0.116 0.000 1.103 164 M CB 0.923 33.606 32.600 0.137 0.000 1.623 164 M HN 0.379 nan 8.290 nan 0.000 0.471 165 I N 3.015 123.637 120.570 0.086 0.000 2.354 165 I HA 0.433 4.605 4.170 0.002 0.000 0.292 165 I C 0.091 176.225 176.117 0.028 0.000 0.989 165 I CA -0.252 61.066 61.300 0.030 0.000 1.188 165 I CB 1.628 39.500 38.000 -0.214 0.000 1.342 165 I HN 0.759 nan 8.210 nan 0.000 0.457 166 S N 4.828 120.566 115.700 0.064 0.000 2.570 166 S HA 0.683 5.154 4.470 0.002 0.000 0.270 166 S C -1.110 173.445 174.600 -0.075 0.000 1.149 166 S CA -0.847 57.375 58.200 0.038 0.000 0.837 166 S CB 1.566 64.815 63.200 0.083 0.000 1.124 166 S HN 0.267 nan 8.310 nan 0.000 0.465 167 F N 0.662 120.640 119.950 0.046 0.000 2.458 167 F HA 0.839 5.367 4.527 0.002 0.000 0.336 167 F C 0.992 176.813 175.800 0.035 0.000 1.114 167 F CA 0.154 58.174 58.000 0.033 0.000 0.987 167 F CB 2.225 41.207 39.000 -0.030 0.000 1.130 167 F HN 1.119 nan 8.300 nan 0.000 0.458 168 G N 2.405 111.317 108.800 0.186 0.000 2.649 168 G HA2 0.720 4.681 3.960 0.002 0.000 0.290 168 G HA3 0.720 4.681 3.960 0.002 0.000 0.290 168 G C -1.742 173.275 174.900 0.196 0.000 1.426 168 G CA -0.863 44.325 45.100 0.146 0.000 0.794 168 G HN 0.760 nan 8.290 nan 0.000 0.483 169 I N -3.218 117.492 120.570 0.233 0.000 3.042 169 I HA 0.692 4.863 4.170 0.002 0.000 0.310 169 I C 0.410 176.733 176.117 0.343 0.000 1.117 169 I CA -1.100 60.370 61.300 0.284 0.000 1.003 169 I CB 2.298 40.409 38.000 0.185 0.000 1.228 169 I HN 0.570 nan 8.210 nan 0.000 0.443 170 K N 1.295 121.909 120.400 0.357 0.000 2.004 170 K HA -0.222 4.100 4.320 0.002 0.000 0.116 170 K C -0.129 176.661 176.600 0.317 0.000 1.340 170 K CA 1.423 57.883 56.287 0.289 0.000 0.509 170 K CB -1.347 31.261 32.500 0.180 0.000 0.538 170 K HN 0.808 nan 8.250 nan 0.000 0.955 171 E N 2.951 123.252 120.200 0.169 0.000 2.324 171 E HA 0.018 4.370 4.350 0.002 0.000 0.271 171 E C 0.908 177.565 176.600 0.095 0.000 1.028 171 E CA 0.346 56.777 56.400 0.052 0.000 0.890 171 E CB 0.061 29.760 29.700 -0.001 0.000 1.004 171 E HN 0.623 nan 8.360 nan 0.000 0.431 172 H N 1.239 120.295 119.070 -0.022 0.000 3.007 172 H HA 0.308 4.866 4.556 0.002 0.000 0.251 172 H C 0.727 176.007 175.328 -0.079 0.000 1.188 172 H CA 0.098 56.127 56.048 -0.033 0.000 1.017 172 H CB 0.549 30.300 29.762 -0.019 0.000 1.805 172 H HN 0.651 nan 8.280 nan 0.000 0.659 173 G N 1.392 110.010 108.800 -0.303 0.000 2.148 173 G HA2 -0.180 3.782 3.960 0.002 0.000 0.157 173 G HA3 -0.180 3.782 3.960 0.002 0.000 0.157 173 G C -0.736 173.971 174.900 -0.322 0.000 1.012 173 G CA 0.034 44.986 45.100 -0.246 0.000 0.677 173 G HN 0.758 nan 8.290 nan 0.000 0.506 174 D N -1.910 118.229 120.400 -0.435 0.000 2.838 174 D HA 0.570 5.211 4.640 0.002 0.000 0.334 174 D C 0.106 176.122 176.300 -0.472 0.000 1.315 174 D CA -1.109 52.640 54.000 -0.419 0.000 0.917 174 D CB -0.195 40.575 40.800 -0.051 0.000 1.435 174 D HN -0.123 nan 8.370 nan 0.000 0.517 175 F N -1.022 118.756 119.950 -0.287 0.000 2.731 175 F HA 0.265 4.793 4.527 0.002 0.000 0.304 175 F C -0.116 175.183 175.800 -0.836 0.000 1.133 175 F CA -0.090 57.583 58.000 -0.545 0.000 1.380 175 F CB -0.261 38.357 39.000 -0.638 0.000 1.079 175 F HN 0.192 nan 8.300 nan 0.000 0.550 176 Y N 0.886 121.111 120.300 -0.125 0.000 2.562 176 Y HA 0.312 4.864 4.550 0.002 0.000 0.363 176 Y C -2.313 173.496 175.900 -0.152 0.000 0.991 176 Y CA -3.491 54.492 58.100 -0.196 0.000 1.121 176 Y CB -0.378 37.772 38.460 -0.517 0.000 1.159 176 Y HN -0.127 nan 8.280 nan 0.000 0.651 177 P HA -0.042 nan 4.420 nan 0.000 0.266 177 P C -0.184 177.205 177.300 0.148 0.000 1.195 177 P CA 0.280 63.401 63.100 0.034 0.000 0.768 177 P CB 1.021 32.739 31.700 0.030 0.000 0.838 178 F N 1.749 121.917 119.950 0.363 0.000 2.373 178 F HA 0.135 4.663 4.527 0.002 0.000 0.302 178 F C 1.583 177.475 175.800 0.154 0.000 1.247 178 F CA 0.226 58.362 58.000 0.227 0.000 1.169 178 F CB 0.014 39.099 39.000 0.142 0.000 1.309 178 F HN 0.324 nan 8.300 nan 0.000 0.537 179 D N -1.183 119.429 120.400 0.353 0.000 2.720 179 D HA 0.390 5.031 4.640 0.002 0.000 0.285 179 D C 0.555 176.937 176.300 0.137 0.000 1.359 179 D CA 0.159 54.280 54.000 0.201 0.000 0.818 179 D CB 0.002 40.901 40.800 0.164 0.000 1.108 179 D HN 0.777 nan 8.370 nan 0.000 0.474 180 G N 1.427 110.308 108.800 0.136 0.000 2.741 180 G HA2 -0.173 3.788 3.960 0.002 0.000 0.222 180 G HA3 -0.173 3.788 3.960 0.002 0.000 0.222 180 G C -2.648 172.279 174.900 0.044 0.000 1.364 180 G CA -0.617 44.532 45.100 0.082 0.000 0.866 180 G HN 0.279 nan 8.290 nan 0.000 0.555 181 P HA 0.373 nan 4.420 nan 0.000 0.266 181 P C 0.617 177.916 177.300 -0.002 0.000 1.195 181 P CA 1.889 64.983 63.100 -0.010 0.000 0.768 181 P CB 0.873 32.560 31.700 -0.021 0.000 0.838 182 S N 0.708 116.402 115.700 -0.011 0.000 3.914 182 S HA 0.048 4.519 4.470 0.002 0.000 0.674 182 S C 0.490 175.110 174.600 0.033 0.000 1.528 182 S CA 0.778 58.984 58.200 0.010 0.000 1.636 182 S CB -2.182 61.018 63.200 0.001 0.000 0.356 182 S HN 1.418 nan 8.310 nan 0.000 1.280 183 G N 1.181 110.008 108.800 0.045 0.000 2.514 183 G HA2 -0.156 3.805 3.960 0.002 0.000 0.265 183 G HA3 -0.156 3.805 3.960 0.002 0.000 0.265 183 G C 0.130 175.062 174.900 0.053 0.000 1.150 183 G CA -0.048 45.086 45.100 0.057 0.000 0.959 183 G HN 1.830 nan 8.290 nan 0.000 0.556 184 L N 1.600 122.880 121.223 0.095 0.000 2.514 184 L HA 0.366 4.707 4.340 0.002 0.000 0.280 184 L C 1.913 178.780 176.870 -0.006 0.000 1.223 184 L CA 0.768 55.682 54.840 0.124 0.000 0.864 184 L CB 0.457 42.709 42.059 0.321 0.000 1.118 184 L HN 0.720 nan 8.230 nan 0.000 0.494 185 L N 0.522 121.683 121.223 -0.103 0.000 2.766 185 L HA 0.765 5.106 4.340 0.002 0.000 0.241 185 L C 0.420 177.154 176.870 -0.227 0.000 1.080 185 L CA 0.015 54.689 54.840 -0.277 0.000 0.909 185 L CB 0.338 42.016 42.059 -0.636 0.000 1.277 185 L HN 0.617 nan 8.230 nan 0.000 0.510 186 A N -0.129 122.612 122.820 -0.131 0.000 2.522 186 A HA 0.697 5.018 4.320 0.002 0.000 0.291 186 A C -1.593 175.922 177.584 -0.116 0.000 1.039 186 A CA -0.226 51.662 52.037 -0.249 0.000 0.643 186 A CB 0.556 19.239 19.000 -0.528 0.000 1.310 186 A HN 0.494 nan 8.150 nan 0.000 0.436 187 H N -1.219 117.775 119.070 -0.126 0.000 3.003 187 H HA 0.843 5.400 4.556 0.002 0.000 0.327 187 H C -0.835 174.271 175.328 -0.370 0.000 1.353 187 H CA -0.538 55.360 56.048 -0.249 0.000 1.142 187 H CB 1.336 30.894 29.762 -0.340 0.000 1.864 187 H HN 1.893 nan 8.280 nan 0.000 0.529 188 A N 1.486 124.178 122.820 -0.213 0.000 2.515 188 A HA 0.589 4.911 4.320 0.002 0.000 0.298 188 A C -1.810 175.586 177.584 -0.314 0.000 1.059 188 A CA -0.751 51.182 52.037 -0.174 0.000 0.698 188 A CB 1.495 20.503 19.000 0.014 0.000 1.289 188 A HN 0.386 nan 8.150 nan 0.000 0.404 189 F N 2.290 122.193 119.950 -0.078 0.000 2.385 189 F HA 0.493 5.021 4.527 0.002 0.000 0.336 189 F C -1.583 174.206 175.800 -0.018 0.000 1.100 189 F CA -1.913 56.056 58.000 -0.051 0.000 1.116 189 F CB 1.011 40.070 39.000 0.099 0.000 1.166 189 F HN 0.335 nan 8.300 nan 0.000 0.511 190 P HA 0.104 nan 4.420 nan 0.000 0.272 190 P C -2.696 174.538 177.300 -0.109 0.000 1.240 190 P CA -1.417 61.673 63.100 -0.017 0.000 0.791 190 P CB -0.116 31.535 31.700 -0.081 0.000 0.978 191 P HA 0.187 nan 4.420 nan 0.000 0.263 191 P C 0.305 177.177 177.300 -0.714 0.000 1.175 191 P CA 1.253 63.790 63.100 -0.938 0.000 0.761 191 P CB -0.179 30.827 31.700 -1.157 0.000 0.794 192 G N 2.851 111.177 108.800 -0.791 0.000 2.320 192 G HA2 0.323 4.285 3.960 0.002 0.000 0.297 192 G HA3 0.323 4.285 3.960 0.002 0.000 0.297 192 G C -3.316 171.415 174.900 -0.282 0.000 1.344 192 G CA -0.837 43.994 45.100 -0.448 0.000 0.851 192 G HN 0.326 nan 8.290 nan 0.000 0.567 193 P HA 0.170 nan 4.420 nan 0.000 0.272 193 P C 0.631 177.792 177.300 -0.232 0.000 1.240 193 P CA 0.193 63.203 63.100 -0.149 0.000 0.791 193 P CB 0.733 32.349 31.700 -0.139 0.000 0.978 194 N N 0.247 118.871 118.700 -0.127 0.000 1.518 194 N HA -0.317 4.424 4.740 0.002 0.000 0.146 194 N C 1.382 176.824 175.510 -0.112 0.000 0.621 194 N CA 2.683 55.659 53.050 -0.124 0.000 1.108 194 N CB -1.913 36.471 38.487 -0.172 0.000 1.310 194 N HN 0.738 nan 8.380 nan 0.000 0.457 195 Y N 0.664 120.884 120.300 -0.135 0.000 2.632 195 Y HA 0.418 4.969 4.550 0.002 0.000 0.301 195 Y C 1.458 177.224 175.900 -0.223 0.000 1.172 195 Y CA 0.238 58.189 58.100 -0.249 0.000 1.328 195 Y CB -0.782 37.357 38.460 -0.534 0.000 1.016 195 Y HN 0.356 nan 8.280 nan 0.000 0.529 196 G N 0.615 109.269 108.800 -0.244 0.000 2.305 196 G HA2 0.349 4.310 3.960 0.002 0.000 0.243 196 G HA3 0.349 4.310 3.960 0.002 0.000 0.243 196 G C 1.062 176.111 174.900 0.248 0.000 1.288 196 G CA 0.242 45.319 45.100 -0.038 0.000 0.901 196 G HN 1.119 nan 8.290 nan 0.000 0.516 197 G N 2.270 111.277 108.800 0.345 0.000 2.284 197 G HA2 -0.273 3.689 3.960 0.002 0.000 0.247 197 G HA3 -0.273 3.689 3.960 0.002 0.000 0.247 197 G C 0.321 175.427 174.900 0.343 0.000 1.012 197 G CA 0.365 45.758 45.100 0.489 0.000 0.618 197 G HN 0.808 nan 8.290 nan 0.000 0.521 198 D N 1.297 121.878 120.400 0.301 0.000 2.423 198 D HA 0.544 5.185 4.640 0.002 0.000 0.238 198 D C 0.561 176.947 176.300 0.144 0.000 1.142 198 D CA 1.258 55.388 54.000 0.217 0.000 0.884 198 D CB 1.184 42.096 40.800 0.187 0.000 1.199 198 D HN 0.947 nan 8.370 nan 0.000 0.438 199 A N 2.484 125.358 122.820 0.091 0.000 2.330 199 A HA 0.501 4.823 4.320 0.002 0.000 0.313 199 A C -1.014 176.576 177.584 0.010 0.000 1.124 199 A CA -0.641 51.379 52.037 -0.028 0.000 0.774 199 A CB 0.696 19.764 19.000 0.112 0.000 1.198 199 A HN 0.677 nan 8.150 nan 0.000 0.465 200 H N 0.829 119.764 119.070 -0.225 0.000 2.489 200 H HA 0.553 5.111 4.556 0.002 0.000 0.343 200 H C -1.543 173.458 175.328 -0.545 0.000 1.086 200 H CA -0.476 55.441 56.048 -0.218 0.000 1.198 200 H CB 1.849 31.576 29.762 -0.058 0.000 1.490 200 H HN 0.594 nan 8.280 nan 0.000 0.504 201 F N 1.091 120.864 119.950 -0.296 0.000 2.482 201 F HA 0.095 4.623 4.527 0.002 0.000 0.331 201 F C 0.330 175.870 175.800 -0.434 0.000 1.115 201 F CA -0.993 56.698 58.000 -0.515 0.000 0.955 201 F CB 1.360 39.693 39.000 -1.113 0.000 1.136 201 F HN 0.517 nan 8.300 nan 0.000 0.452 202 D N 2.639 122.657 120.400 -0.636 0.000 2.346 202 D HA -0.036 4.605 4.640 0.002 0.000 0.260 202 D C 0.443 176.819 176.300 0.127 0.000 1.252 202 D CA 0.359 53.852 54.000 -0.844 0.000 0.895 202 D CB 0.545 40.646 40.800 -1.166 0.000 1.097 202 D HN 0.450 nan 8.370 nan 0.000 0.489 203 D N 2.508 123.028 120.400 0.200 0.000 2.338 203 D HA -0.045 4.597 4.640 0.002 0.000 0.239 203 D C 0.226 176.641 176.300 0.190 0.000 1.095 203 D CA 0.135 54.343 54.000 0.347 0.000 0.888 203 D CB 0.322 41.289 40.800 0.278 0.000 0.899 203 D HN 0.393 nan 8.370 nan 0.000 0.525 204 D N -0.138 120.319 120.400 0.095 0.000 2.349 204 D HA 0.016 4.658 4.640 0.002 0.000 0.214 204 D C 0.467 176.750 176.300 -0.029 0.000 1.063 204 D CA 0.196 54.219 54.000 0.038 0.000 0.847 204 D CB 0.712 41.535 40.800 0.038 0.000 0.933 204 D HN 0.182 nan 8.370 nan 0.000 0.513 205 E N 0.036 120.195 120.200 -0.070 0.000 2.267 205 E HA 0.305 4.657 4.350 0.002 0.000 0.258 205 E C -0.117 176.233 176.600 -0.417 0.000 1.074 205 E CA -0.205 56.022 56.400 -0.289 0.000 0.915 205 E CB 0.996 30.377 29.700 -0.531 0.000 1.186 205 E HN -0.205 nan 8.360 nan 0.000 0.439 206 T N 1.331 115.579 114.554 -0.510 0.000 2.743 206 T HA 0.334 4.685 4.350 0.002 0.000 0.292 206 T C -0.712 173.674 174.700 -0.524 0.000 0.972 206 T CA -0.461 61.408 62.100 -0.384 0.000 0.967 206 T CB 0.062 68.777 68.868 -0.256 0.000 0.926 206 T HN 0.189 nan 8.240 nan 0.000 0.459 207 W N 2.652 123.963 121.300 0.017 0.000 2.469 207 W HA 0.561 5.222 4.660 0.002 0.000 0.320 207 W C 0.783 177.294 176.519 -0.015 0.000 1.086 207 W CA -0.639 56.723 57.345 0.028 0.000 1.211 207 W CB 1.282 30.765 29.460 0.039 0.000 1.298 207 W HN 0.678 nan 8.180 nan 0.000 0.525 208 T N -1.984 112.697 114.554 0.210 0.000 2.812 208 T HA 0.458 4.809 4.350 0.002 0.000 0.294 208 T C 0.277 175.048 174.700 0.119 0.000 1.159 208 T CA -0.591 61.572 62.100 0.106 0.000 1.008 208 T CB 1.400 70.285 68.868 0.027 0.000 1.289 208 T HN 0.346 nan 8.240 nan 0.000 0.514 209 S N -0.581 115.164 115.700 0.075 0.000 2.602 209 S HA 0.425 4.896 4.470 0.002 0.000 0.240 209 S C 0.784 175.435 174.600 0.084 0.000 0.992 209 S CA 0.094 58.342 58.200 0.079 0.000 0.971 209 S CB -0.663 62.560 63.200 0.038 0.000 0.855 209 S HN 1.118 nan 8.310 nan 0.000 0.481 210 S N 1.535 117.275 115.700 0.066 0.000 2.993 210 S HA 0.568 5.039 4.470 0.002 0.000 0.281 210 S C 0.932 175.521 174.600 -0.018 0.000 1.033 210 S CA 0.177 58.403 58.200 0.043 0.000 0.950 210 S CB 0.559 63.760 63.200 0.001 0.000 1.349 210 S HN 0.462 nan 8.310 nan 0.000 0.652 211 S N -0.382 115.228 115.700 -0.151 0.000 2.556 211 S HA 0.321 4.792 4.470 0.002 0.000 0.216 211 S C 0.258 174.625 174.600 -0.389 0.000 0.970 211 S CA -0.438 57.438 58.200 -0.538 0.000 0.912 211 S CB -0.324 62.565 63.200 -0.519 0.000 0.790 211 S HN 0.447 nan 8.310 nan 0.000 0.504 212 K N 2.072 122.345 120.400 -0.211 0.000 2.154 212 K HA 0.530 4.852 4.320 0.002 0.000 0.264 212 K C 1.394 177.863 176.600 -0.219 0.000 1.008 212 K CA 0.619 56.792 56.287 -0.190 0.000 0.937 212 K CB 0.217 32.639 32.500 -0.130 0.000 1.002 212 K HN 0.311 nan 8.250 nan 0.000 0.469 213 G N 1.353 109.976 108.800 -0.294 0.000 2.614 213 G HA2 -0.317 3.645 3.960 0.002 0.000 0.303 213 G HA3 -0.317 3.645 3.960 0.002 0.000 0.303 213 G C -0.745 173.823 174.900 -0.553 0.000 1.270 213 G CA 0.169 45.000 45.100 -0.449 0.000 0.988 213 G HN 0.534 nan 8.290 nan 0.000 0.551 214 Y N 1.204 121.260 120.300 -0.407 0.000 2.331 214 Y HA 0.415 4.966 4.550 0.002 0.000 0.338 214 Y C 0.880 176.776 175.900 -0.006 0.000 0.992 214 Y CA -0.606 57.235 58.100 -0.431 0.000 1.121 214 Y CB 1.398 39.407 38.460 -0.752 0.000 1.184 214 Y HN 0.559 nan 8.280 nan 0.000 0.469 215 N N 4.142 123.067 118.700 0.376 0.000 2.416 215 N HA -0.060 4.681 4.740 0.002 0.000 0.265 215 N C 0.798 176.562 175.510 0.423 0.000 1.195 215 N CA 0.020 53.304 53.050 0.390 0.000 0.943 215 N CB 0.847 39.627 38.487 0.488 0.000 1.115 215 N HN 0.802 nan 8.380 nan 0.000 0.481 216 L N 6.684 128.126 121.223 0.365 0.000 2.013 216 L HA -0.154 4.188 4.340 0.002 0.000 0.212 216 L C 1.928 178.838 176.870 0.068 0.000 1.073 216 L CA 1.778 56.744 54.840 0.210 0.000 0.753 216 L CB -1.061 40.973 42.059 -0.042 0.000 0.890 216 L HN 0.679 nan 8.230 nan 0.000 0.432 217 F N -0.539 119.391 119.950 -0.033 0.000 2.095 217 F HA -0.268 4.260 4.527 0.002 0.000 0.298 217 F C 2.136 177.884 175.800 -0.087 0.000 1.104 217 F CA 2.073 60.013 58.000 -0.101 0.000 1.232 217 F CB -0.749 38.187 39.000 -0.107 0.000 0.987 217 F HN 0.178 nan 8.300 nan 0.000 0.475 218 L N 0.297 121.306 121.223 -0.356 0.000 2.017 218 L HA -0.134 4.208 4.340 0.002 0.000 0.208 218 L C 2.308 179.090 176.870 -0.147 0.000 1.073 218 L CA 1.793 56.400 54.840 -0.388 0.000 0.745 218 L CB -1.065 41.075 42.059 0.135 0.000 0.894 218 L HN 0.114 nan 8.230 nan 0.000 0.432 219 V N -0.015 119.966 119.914 0.112 0.000 2.343 219 V HA -0.270 3.852 4.120 0.002 0.000 0.247 219 V C 2.781 178.878 176.094 0.005 0.000 1.051 219 V CA 1.552 63.948 62.300 0.159 0.000 1.036 219 V CB -1.355 30.687 31.823 0.365 0.000 0.654 219 V HN 0.602 nan 8.190 nan 0.000 0.451 220 A N 0.085 122.840 122.820 -0.108 0.000 1.902 220 A HA -0.123 4.199 4.320 0.002 0.000 0.217 220 A C 2.452 179.517 177.584 -0.864 0.000 1.181 220 A CA 2.079 53.814 52.037 -0.502 0.000 0.623 220 A CB -0.822 17.946 19.000 -0.386 0.000 0.818 220 A HN 0.568 nan 8.150 nan 0.000 0.443 221 A N -0.864 121.596 122.820 -0.601 0.000 1.908 221 A HA -0.226 4.096 4.320 0.002 0.000 0.218 221 A C 2.018 179.616 177.584 0.024 0.000 1.181 221 A CA 2.231 54.041 52.037 -0.378 0.000 0.627 221 A CB -0.945 17.604 19.000 -0.752 0.000 0.818 221 A HN 0.802 nan 8.150 nan 0.000 0.445 222 H N -0.408 118.584 119.070 -0.131 0.000 2.293 222 H HA -0.105 4.452 4.556 0.002 0.000 0.300 222 H C 2.039 177.298 175.328 -0.116 0.000 1.082 222 H CA 1.936 57.967 56.048 -0.028 0.000 1.308 222 H CB 0.061 29.817 29.762 -0.011 0.000 1.375 222 H HN 0.373 nan 8.280 nan 0.000 0.495 223 E N 0.349 120.526 120.200 -0.038 0.000 2.085 223 E HA -0.181 4.171 4.350 0.002 0.000 0.194 223 E C 2.319 178.924 176.600 0.009 0.000 0.994 223 E CA 1.107 57.470 56.400 -0.062 0.000 0.801 223 E CB -0.555 28.980 29.700 -0.276 0.000 0.743 223 E HN 0.628 nan 8.360 nan 0.000 0.453 224 F N 0.455 120.338 119.950 -0.111 0.000 2.365 224 F HA -0.068 4.460 4.527 0.002 0.000 0.300 224 F C 2.393 177.973 175.800 -0.366 0.000 1.090 224 F CA 0.224 58.107 58.000 -0.196 0.000 1.408 224 F CB -0.228 38.588 39.000 -0.307 0.000 1.060 224 F HN 0.131 nan 8.300 nan 0.000 0.534 225 G N -0.239 108.417 108.800 -0.240 0.000 2.418 225 G HA2 -0.228 3.734 3.960 0.002 0.000 0.217 225 G HA3 -0.228 3.734 3.960 0.002 0.000 0.217 225 G C 1.330 175.993 174.900 -0.395 0.000 1.158 225 G CA 0.682 45.380 45.100 -0.670 0.000 0.771 225 G HN 0.315 nan 8.290 nan 0.000 0.545 226 H N 0.891 119.847 119.070 -0.191 0.000 2.357 226 H HA 0.017 4.575 4.556 0.002 0.000 0.301 226 H C 3.007 178.306 175.328 -0.049 0.000 1.082 226 H CA 1.341 57.299 56.048 -0.149 0.000 1.342 226 H CB -0.482 29.183 29.762 -0.162 0.000 1.389 226 H HN 0.270 nan 8.280 nan 0.000 0.511 227 S N 0.550 116.351 115.700 0.169 0.000 2.419 227 S HA -0.073 4.398 4.470 0.002 0.000 0.235 227 S C 2.188 177.010 174.600 0.370 0.000 1.019 227 S CA 0.715 59.077 58.200 0.268 0.000 0.982 227 S CB -0.130 63.247 63.200 0.295 0.000 0.789 227 S HN 0.288 nan 8.310 nan 0.000 0.490 228 L N -0.229 121.111 121.223 0.196 0.000 2.567 228 L HA 0.283 4.624 4.340 0.002 0.000 0.225 228 L C 1.666 178.666 176.870 0.217 0.000 1.119 228 L CA 0.477 55.496 54.840 0.299 0.000 0.871 228 L CB 0.054 42.148 42.059 0.058 0.000 1.036 228 L HN 0.502 nan 8.230 nan 0.000 0.459 229 G N -0.112 108.716 108.800 0.047 0.000 2.227 229 G HA2 -0.152 3.809 3.960 0.002 0.000 0.168 229 G HA3 -0.152 3.809 3.960 0.002 0.000 0.168 229 G C -0.004 174.868 174.900 -0.047 0.000 1.006 229 G CA -0.665 44.420 45.100 -0.024 0.000 0.684 229 G HN 0.077 nan 8.290 nan 0.000 0.489 230 L N 1.268 122.450 121.223 -0.069 0.000 2.312 230 L HA 0.578 4.919 4.340 0.002 0.000 0.281 230 L C 0.364 177.241 176.870 0.012 0.000 1.070 230 L CA -0.796 54.003 54.840 -0.069 0.000 0.805 230 L CB 1.279 43.251 42.059 -0.145 0.000 1.174 230 L HN 0.107 nan 8.230 nan 0.000 0.434 231 D N 0.087 120.497 120.400 0.016 0.000 2.560 231 D HA 0.239 4.880 4.640 0.002 0.000 0.277 231 D C -0.314 176.033 176.300 0.078 0.000 1.194 231 D CA -0.449 53.563 54.000 0.020 0.000 1.092 231 D CB 0.676 41.448 40.800 -0.047 0.000 1.169 231 D HN 0.406 nan 8.370 nan 0.000 0.607 232 H N -0.825 118.323 119.070 0.130 0.000 2.615 232 H HA 0.334 4.892 4.556 0.002 0.000 0.363 232 H C -0.094 175.282 175.328 0.080 0.000 1.148 232 H CA -0.323 55.788 56.048 0.104 0.000 1.401 232 H CB 1.104 30.911 29.762 0.075 0.000 1.461 232 H HN 0.023 nan 8.280 nan 0.000 0.588 233 S N 0.249 116.104 115.700 0.258 0.000 2.621 233 S HA 0.153 4.624 4.470 0.002 0.000 0.302 233 S C 0.827 175.582 174.600 0.257 0.000 1.093 233 S CA -0.999 57.329 58.200 0.214 0.000 1.017 233 S CB 1.024 64.351 63.200 0.211 0.000 1.077 233 S HN 0.833 nan 8.310 nan 0.000 0.517 234 K N 1.273 121.807 120.400 0.223 0.000 2.393 234 K HA 0.181 4.502 4.320 0.002 0.000 0.193 234 K C -0.055 176.718 176.600 0.288 0.000 1.026 234 K CA -0.113 56.334 56.287 0.266 0.000 1.064 234 K CB -0.029 32.567 32.500 0.159 0.000 0.833 234 K HN 0.439 nan 8.250 nan 0.000 0.521 235 D N 2.625 123.151 120.400 0.209 0.000 2.346 235 D HA 0.083 4.724 4.640 0.002 0.000 0.260 235 D C -1.714 174.521 176.300 -0.109 0.000 1.252 235 D CA -2.378 51.658 54.000 0.059 0.000 0.895 235 D CB 1.614 42.444 40.800 0.049 0.000 1.097 235 D HN -0.038 nan 8.370 nan 0.000 0.489 236 P HA -0.048 nan 4.420 nan 0.000 0.218 236 P C 0.990 177.852 177.300 -0.732 0.000 1.146 236 P CA 0.965 63.375 63.100 -1.150 0.000 0.813 236 P CB 0.305 31.609 31.700 -0.660 0.000 0.778 237 G N -1.694 106.904 108.800 -0.336 0.000 3.088 237 G HA2 0.337 4.299 3.960 0.002 0.000 0.217 237 G HA3 0.337 4.299 3.960 0.002 0.000 0.217 237 G C 0.441 175.278 174.900 -0.106 0.000 1.159 237 G CA 0.183 45.160 45.100 -0.207 0.000 0.760 237 G HN 0.376 nan 8.290 nan 0.000 0.550 238 A N 0.067 122.868 122.820 -0.031 0.000 2.351 238 A HA 0.522 4.844 4.320 0.002 0.000 0.257 238 A C 1.355 179.025 177.584 0.144 0.000 1.087 238 A CA -0.487 51.593 52.037 0.072 0.000 0.798 238 A CB 0.707 19.792 19.000 0.141 0.000 1.033 238 A HN 0.351 nan 8.150 nan 0.000 0.488 239 L N 1.528 122.843 121.223 0.153 0.000 2.083 239 L HA -0.070 4.272 4.340 0.002 0.000 0.209 239 L C 1.651 178.739 176.870 0.364 0.000 1.083 239 L CA 1.902 56.881 54.840 0.231 0.000 0.752 239 L CB -0.395 41.797 42.059 0.222 0.000 0.899 239 L HN 0.646 nan 8.230 nan 0.000 0.433 240 M N -0.726 119.041 119.600 0.278 0.000 2.568 240 M HA 0.079 4.560 4.480 0.002 0.000 0.226 240 M C 0.227 176.750 176.300 0.372 0.000 1.148 240 M CA -0.438 54.996 55.300 0.224 0.000 1.007 240 M CB -1.508 31.149 32.600 0.095 0.000 1.651 240 M HN 0.117 nan 8.290 nan 0.000 0.488 241 F N 4.239 124.297 119.950 0.179 0.000 2.553 241 F HA 0.121 4.650 4.527 0.002 0.000 0.356 241 F C -1.207 174.584 175.800 -0.015 0.000 1.142 241 F CA -1.555 56.488 58.000 0.070 0.000 1.322 241 F CB 0.541 39.559 39.000 0.031 0.000 1.126 241 F HN 0.025 nan 8.300 nan 0.000 0.599 242 P HA -0.044 nan 4.420 nan 0.000 0.226 242 P C -0.052 176.952 177.300 -0.492 0.000 1.153 242 P CA 1.375 63.925 63.100 -0.918 0.000 0.777 242 P CB 0.203 31.333 31.700 -0.949 0.000 0.794 243 I N -0.332 120.023 120.570 -0.358 0.000 2.362 243 I HA 0.198 4.370 4.170 0.002 0.000 0.289 243 I C 0.122 176.350 176.117 0.185 0.000 0.994 243 I CA -1.467 59.827 61.300 -0.012 0.000 1.158 243 I CB 1.059 39.105 38.000 0.077 0.000 1.315 243 I HN -0.218 nan 8.210 nan 0.000 0.451 244 Y N 6.017 126.340 120.300 0.039 0.000 2.804 244 Y HA -0.040 4.511 4.550 0.002 0.000 0.338 244 Y C 0.107 176.103 175.900 0.159 0.000 1.252 244 Y CA 0.770 58.931 58.100 0.102 0.000 1.576 244 Y CB 0.278 38.851 38.460 0.189 0.000 1.223 244 Y HN 0.504 nan 8.280 nan 0.000 0.536 245 T N 7.467 121.893 114.554 -0.212 0.000 3.305 245 T HA 0.051 4.402 4.350 0.002 0.000 0.348 245 T C -1.169 173.395 174.700 -0.228 0.000 1.394 245 T CA -0.449 61.574 62.100 -0.128 0.000 1.549 245 T CB -0.713 68.140 68.868 -0.025 0.000 0.962 245 T HN 0.531 nan 8.240 nan 0.000 0.609 246 Y N 2.901 122.920 120.300 -0.469 0.000 2.632 246 Y HA 0.125 4.676 4.550 0.003 0.000 0.329 246 Y C 1.841 177.670 175.900 -0.119 0.000 1.174 246 Y CA 0.605 58.531 58.100 -0.290 0.000 1.469 246 Y CB 0.827 39.187 38.460 -0.167 0.000 1.242 246 Y HN 0.572 nan 8.280 nan 0.000 0.540 247 T N 1.148 115.479 114.554 -0.371 0.000 3.054 247 T HA 0.199 4.550 4.350 0.002 0.000 0.259 247 T C 1.545 176.141 174.700 -0.173 0.000 1.092 247 T CA 0.583 62.550 62.100 -0.222 0.000 1.121 247 T CB -0.272 68.462 68.868 -0.224 0.000 0.912 247 T HN 1.318 nan 8.240 nan 0.000 0.489 248 G N 1.370 109.942 108.800 -0.381 0.000 2.195 248 G HA2 -0.224 3.738 3.960 0.002 0.000 0.246 248 G HA3 -0.224 3.738 3.960 0.002 0.000 0.246 248 G C 0.155 175.023 174.900 -0.054 0.000 0.984 248 G CA 0.008 45.109 45.100 0.003 0.000 0.633 248 G HN 0.591 nan 8.290 nan 0.000 0.525 249 K N 1.214 121.522 120.400 -0.153 0.000 2.380 249 K HA 0.366 4.687 4.320 0.002 0.000 0.267 249 K C 1.832 178.416 176.600 -0.026 0.000 0.990 249 K CA 0.578 56.821 56.287 -0.074 0.000 0.946 249 K CB 1.049 33.491 32.500 -0.097 0.000 0.937 249 K HN 0.518 nan 8.250 nan 0.000 0.491 250 S N 0.285 116.005 115.700 0.033 0.000 2.496 250 S HA -0.087 4.384 4.470 0.002 0.000 0.224 250 S C 0.572 175.244 174.600 0.119 0.000 0.996 250 S CA 0.412 58.654 58.200 0.071 0.000 0.927 250 S CB -0.204 63.035 63.200 0.065 0.000 0.774 250 S HN 0.711 nan 8.310 nan 0.000 0.524 251 H N -0.019 119.051 119.070 0.001 0.000 2.529 251 H HA 0.572 5.130 4.556 0.002 0.000 0.348 251 H C -1.338 174.013 175.328 0.039 0.000 1.079 251 H CA -1.485 54.575 56.048 0.020 0.000 1.198 251 H CB 0.985 30.744 29.762 -0.003 0.000 1.521 251 H HN 0.184 nan 8.280 nan 0.000 0.514 252 F N 6.021 125.620 119.950 -0.584 0.000 2.396 252 F HA 0.416 4.944 4.527 0.002 0.000 0.343 252 F C -0.896 174.530 175.800 -0.623 0.000 1.104 252 F CA -0.629 57.122 58.000 -0.415 0.000 1.161 252 F CB 0.634 39.589 39.000 -0.076 0.000 1.146 252 F HN 0.613 nan 8.300 nan 0.000 0.522 253 M N 8.261 127.194 119.600 -1.112 0.000 2.213 253 M HA 0.338 4.819 4.480 0.002 0.000 0.286 253 M C -1.898 173.878 176.300 -0.873 0.000 1.008 253 M CA -1.230 53.668 55.300 -0.670 0.000 0.937 253 M CB 1.341 33.748 32.600 -0.321 0.000 1.600 253 M HN 0.679 nan 8.290 nan 0.000 0.450 254 L N 8.092 129.042 121.223 -0.455 0.000 2.534 254 L HA 0.328 4.669 4.340 0.002 0.000 0.271 254 L C -2.253 174.489 176.870 -0.213 0.000 1.178 254 L CA -0.421 54.254 54.840 -0.276 0.000 0.907 254 L CB 0.016 42.023 42.059 -0.087 0.000 1.164 254 L HN 0.474 nan 8.230 nan 0.000 0.482 255 P HA 0.023 nan 4.420 nan 0.000 0.267 255 P C 0.062 177.341 177.300 -0.035 0.000 1.200 255 P CA -0.017 63.015 63.100 -0.113 0.000 0.772 255 P CB 0.581 32.227 31.700 -0.089 0.000 0.855 256 D N 1.179 121.566 120.400 -0.021 0.000 2.149 256 D HA -0.229 4.412 4.640 0.002 0.000 0.198 256 D C 1.390 177.717 176.300 0.045 0.000 0.990 256 D CA 1.575 55.583 54.000 0.014 0.000 0.839 256 D CB -0.319 40.486 40.800 0.008 0.000 0.948 256 D HN 0.450 nan 8.370 nan 0.000 0.460 257 D N -0.341 120.085 120.400 0.044 0.000 2.123 257 D HA -0.169 4.472 4.640 0.002 0.000 0.196 257 D C 1.438 177.806 176.300 0.113 0.000 0.992 257 D CA 1.439 55.481 54.000 0.071 0.000 0.833 257 D CB -0.062 40.780 40.800 0.070 0.000 0.954 257 D HN 0.243 nan 8.370 nan 0.000 0.455 258 D N -0.383 120.097 120.400 0.134 0.000 2.149 258 D HA -0.099 4.543 4.640 0.002 0.000 0.201 258 D C 2.307 178.772 176.300 0.275 0.000 0.972 258 D CA 0.537 54.679 54.000 0.237 0.000 0.835 258 D CB -0.014 40.928 40.800 0.236 0.000 0.966 258 D HN 0.204 nan 8.370 nan 0.000 0.476 259 V N 1.736 121.755 119.914 0.174 0.000 2.295 259 V HA -0.230 3.892 4.120 0.002 0.000 0.246 259 V C 2.575 178.772 176.094 0.170 0.000 1.049 259 V CA 1.467 63.872 62.300 0.176 0.000 1.024 259 V CB -0.414 31.471 31.823 0.104 0.000 0.648 259 V HN 0.117 nan 8.190 nan 0.000 0.447 260 Q N 0.272 120.147 119.800 0.126 0.000 2.124 260 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 260 Q C 2.390 178.456 176.000 0.111 0.000 0.977 260 Q CA 1.917 57.782 55.803 0.103 0.000 0.850 260 Q CB -0.963 27.820 28.738 0.075 0.000 0.901 260 Q HN 0.683 nan 8.270 nan 0.000 0.429 261 G N 0.874 109.753 108.800 0.131 0.000 2.414 261 G HA2 -0.231 3.730 3.960 0.002 0.000 0.215 261 G HA3 -0.231 3.730 3.960 0.002 0.000 0.215 261 G C 1.493 176.467 174.900 0.124 0.000 1.188 261 G CA 0.610 45.778 45.100 0.114 0.000 0.783 261 G HN 0.334 nan 8.290 nan 0.000 0.537 262 I N 0.712 121.412 120.570 0.217 0.000 2.394 262 I HA -0.092 4.080 4.170 0.002 0.000 0.251 262 I C 2.745 179.016 176.117 0.255 0.000 1.136 262 I CA 1.192 62.649 61.300 0.262 0.000 1.425 262 I CB -0.145 38.129 38.000 0.457 0.000 1.079 262 I HN 0.247 nan 8.210 nan 0.000 0.425 263 Q N -0.604 119.322 119.800 0.210 0.000 2.311 263 Q HA -0.102 4.240 4.340 0.002 0.000 0.203 263 Q C 2.227 178.282 176.000 0.091 0.000 0.954 263 Q CA 1.324 57.228 55.803 0.168 0.000 0.885 263 Q CB -0.219 28.606 28.738 0.145 0.000 0.963 263 Q HN 0.665 nan 8.270 nan 0.000 0.471 264 S N 0.126 115.860 115.700 0.057 0.000 2.453 264 S HA -0.044 4.427 4.470 0.002 0.000 0.231 264 S C 1.789 176.352 174.600 -0.060 0.000 1.005 264 S CA 0.589 58.794 58.200 0.008 0.000 0.949 264 S CB -0.112 63.092 63.200 0.007 0.000 0.774 264 S HN 0.277 nan 8.310 nan 0.000 0.510 265 L N -1.590 119.559 121.223 -0.123 0.000 2.200 265 L HA 0.262 4.604 4.340 0.002 0.000 0.200 265 L C 1.623 178.184 176.870 -0.516 0.000 1.072 265 L CA 0.778 55.384 54.840 -0.390 0.000 0.787 265 L CB -0.189 41.498 42.059 -0.619 0.000 0.957 265 L HN 0.273 nan 8.230 nan 0.000 0.459 266 Y N -0.251 120.088 120.300 0.064 0.000 2.481 266 Y HA 0.484 5.035 4.550 0.002 0.000 0.247 266 Y C 1.163 177.102 175.900 0.064 0.000 1.151 266 Y CA -0.031 58.110 58.100 0.068 0.000 1.238 266 Y CB 0.338 38.850 38.460 0.086 0.000 1.179 266 Y HN 0.142 nan 8.280 nan 0.000 0.524 267 G N 1.627 110.524 108.800 0.162 0.000 2.781 267 G HA2 -0.189 3.772 3.960 0.002 0.000 0.683 267 G HA3 -0.189 3.772 3.960 0.002 0.000 0.683 267 G C -2.127 172.863 174.900 0.150 0.000 1.390 267 G CA -0.401 44.775 45.100 0.127 0.000 0.850 267 G HN 0.044 nan 8.290 nan 0.000 0.557 268 P HA 0.239 nan 4.420 nan 0.000 0.245 268 P C 1.499 178.863 177.300 0.107 0.000 1.203 268 P CA 1.964 65.135 63.100 0.117 0.000 0.792 268 P CB 0.244 31.999 31.700 0.091 0.000 0.997 269 G N 1.314 110.170 108.800 0.093 0.000 2.569 269 G HA2 -0.248 3.714 3.960 0.002 0.000 0.259 269 G HA3 -0.248 3.714 3.960 0.002 0.000 0.259 269 G C -0.686 174.252 174.900 0.064 0.000 1.263 269 G CA -0.004 45.141 45.100 0.075 0.000 0.928 269 G HN 0.392 nan 8.290 nan 0.000 0.572 270 D N 1.041 121.475 120.400 0.057 0.000 2.401 270 D HA 0.225 4.866 4.640 0.002 0.000 0.254 270 D C 1.545 177.879 176.300 0.056 0.000 1.192 270 D CA 0.222 54.252 54.000 0.050 0.000 0.885 270 D CB 0.604 41.431 40.800 0.044 0.000 1.147 270 D HN 0.484 nan 8.370 nan 0.000 0.478 271 E N 2.118 122.348 120.200 0.050 0.000 2.482 271 E HA -0.006 4.346 4.350 0.002 0.000 0.196 271 E C 0.303 176.930 176.600 0.046 0.000 1.047 271 E CA 0.332 56.762 56.400 0.051 0.000 0.869 271 E CB 0.476 30.203 29.700 0.045 0.000 0.836 271 E HN 0.461 nan 8.360 nan 0.000 0.520 272 D N 0.000 120.425 120.400 0.042 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.023 54.000 0.038 0.000 0.868 272 D CB 0.000 40.819 40.800 0.032 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683