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 1xuc_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 0.000 175.847 175.900 -0.088 0.000 1.272 104 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 104 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 105 N N 0.591 119.384 118.700 0.155 0.000 2.264 105 N HA 0.674 5.414 4.740 0.000 0.000 0.288 105 N C -1.299 174.183 175.510 -0.047 0.000 1.094 105 N CA -0.387 52.667 53.050 0.006 0.000 0.817 105 N CB 3.121 41.546 38.487 -0.103 0.000 1.604 105 N HN 0.819 nan 8.380 nan 0.000 0.473 106 V N -1.474 118.398 119.914 -0.070 0.000 3.234 106 V HA 0.697 4.817 4.120 0.000 0.000 0.317 106 V C -0.543 175.396 176.094 -0.258 0.000 1.147 106 V CA -0.749 61.447 62.300 -0.173 0.000 1.037 106 V CB 0.935 32.757 31.823 -0.000 0.000 1.148 106 V HN 0.358 nan 8.190 nan 0.000 0.455 107 F N 2.621 122.583 119.950 0.020 0.000 2.404 107 F HA 0.577 5.104 4.527 0.000 0.000 0.358 107 F C -1.518 174.280 175.800 -0.004 0.000 1.120 107 F CA -2.190 55.813 58.000 0.004 0.000 1.144 107 F CB 0.311 39.311 39.000 -0.001 0.000 1.133 107 F HN 0.448 nan 8.300 nan 0.000 0.495 108 P HA 0.194 nan 4.420 nan 0.000 0.268 108 P C -0.837 176.492 177.300 0.047 0.000 1.204 108 P CA -0.340 62.800 63.100 0.066 0.000 0.768 108 P CB 0.915 32.637 31.700 0.037 0.000 0.842 109 R N 1.425 121.931 120.500 0.011 0.000 2.371 109 R HA 0.272 4.612 4.340 0.000 0.000 0.312 109 R C -0.299 175.964 176.300 -0.062 0.000 0.980 109 R CA -0.472 55.614 56.100 -0.024 0.000 0.867 109 R CB 1.201 31.490 30.300 -0.019 0.000 1.163 109 R HN 0.411 nan 8.270 nan 0.000 0.492 110 T N 5.060 119.553 114.554 -0.101 0.000 2.759 110 T HA 0.041 4.392 4.350 0.000 0.000 0.273 110 T C 1.828 176.429 174.700 -0.165 0.000 0.938 110 T CA 0.170 62.180 62.100 -0.151 0.000 1.197 110 T CB 0.170 68.892 68.868 -0.243 0.000 0.887 110 T HN 0.416 nan 8.240 nan 0.000 0.540 111 L N 2.384 123.532 121.223 -0.126 0.000 2.201 111 L HA 0.054 4.395 4.340 0.000 0.000 0.212 111 L C 1.327 178.107 176.870 -0.149 0.000 1.105 111 L CA 0.998 55.765 54.840 -0.121 0.000 0.775 111 L CB -0.338 41.661 42.059 -0.100 0.000 0.913 111 L HN 0.649 nan 8.230 nan 0.000 0.440 112 K N -2.208 118.096 120.400 -0.160 0.000 2.597 112 K HA 0.182 4.502 4.320 0.000 0.000 0.282 112 K C -1.879 174.712 176.600 -0.015 0.000 0.975 112 K CA -0.894 55.335 56.287 -0.097 0.000 0.867 112 K CB 0.416 32.736 32.500 -0.300 0.000 1.465 112 K HN -0.240 nan 8.250 nan 0.000 0.417 113 W N 1.543 122.995 121.300 0.253 0.000 2.223 113 W HA 0.110 4.770 4.660 0.001 0.000 0.334 113 W C 0.879 177.488 176.519 0.151 0.000 1.334 113 W CA 0.085 57.535 57.345 0.174 0.000 1.246 113 W CB 0.914 30.459 29.460 0.141 0.000 1.184 113 W HN 0.652 nan 8.180 nan 0.000 0.563 114 S N 1.787 117.653 115.700 0.276 0.000 2.607 114 S HA -0.037 4.434 4.470 0.000 0.000 0.224 114 S C 0.253 174.953 174.600 0.167 0.000 0.969 114 S CA 0.273 58.576 58.200 0.172 0.000 0.927 114 S CB -0.523 62.738 63.200 0.102 0.000 0.772 114 S HN 0.437 nan 8.310 nan 0.000 0.533 115 K N -0.556 119.970 120.400 0.210 0.000 2.435 115 K HA 0.479 4.800 4.320 0.000 0.000 0.251 115 K C -0.016 176.615 176.600 0.052 0.000 0.954 115 K CA -0.915 55.435 56.287 0.105 0.000 0.820 115 K CB 0.935 33.475 32.500 0.067 0.000 1.292 115 K HN -0.199 nan 8.250 nan 0.000 0.436 116 M N 0.495 120.081 119.600 -0.023 0.000 2.510 116 M HA 0.108 4.589 4.480 0.000 0.000 0.256 116 M C -0.330 175.819 176.300 -0.252 0.000 1.132 116 M CA 0.416 55.647 55.300 -0.116 0.000 1.105 116 M CB -0.725 31.834 32.600 -0.068 0.000 1.375 116 M HN 0.542 nan 8.290 nan 0.000 0.477 117 N N 1.752 120.327 118.700 -0.207 0.000 2.457 117 N HA 0.462 5.202 4.740 0.000 0.000 0.250 117 N C -0.894 174.433 175.510 -0.305 0.000 0.982 117 N CA -0.013 52.880 53.050 -0.261 0.000 0.941 117 N CB 1.865 40.256 38.487 -0.160 0.000 1.120 117 N HN 0.190 nan 8.380 nan 0.000 0.505 118 L N 0.952 121.903 121.223 -0.453 0.000 2.322 118 L HA 0.575 4.915 4.340 0.000 0.000 0.269 118 L C 0.770 177.471 176.870 -0.282 0.000 1.012 118 L CA -0.866 53.711 54.840 -0.438 0.000 0.815 118 L CB 1.946 43.633 42.059 -0.620 0.000 1.295 118 L HN 0.412 nan 8.230 nan 0.000 0.438 119 T N -1.725 112.685 114.554 -0.241 0.000 2.912 119 T HA 0.702 5.052 4.350 0.000 0.000 0.288 119 T C -0.879 173.733 174.700 -0.147 0.000 1.030 119 T CA -0.646 61.337 62.100 -0.194 0.000 1.020 119 T CB 1.771 70.536 68.868 -0.173 0.000 1.056 119 T HN 0.530 nan 8.240 nan 0.000 0.480 120 Y N -0.578 119.548 120.300 -0.291 0.000 2.588 120 Y HA 0.834 5.384 4.550 0.000 0.000 0.343 120 Y C -0.790 175.000 175.900 -0.183 0.000 1.065 120 Y CA -1.533 56.403 58.100 -0.274 0.000 1.038 120 Y CB 1.822 40.001 38.460 -0.470 0.000 1.297 120 Y HN 0.995 nan 8.280 nan 0.000 0.467 121 R N 3.134 123.655 120.500 0.036 0.000 2.564 121 R HA 0.583 4.923 4.340 0.000 0.000 0.284 121 R C -2.065 174.264 176.300 0.047 0.000 1.031 121 R CA -0.733 55.343 56.100 -0.040 0.000 0.904 121 R CB 1.535 31.811 30.300 -0.040 0.000 1.199 121 R HN 0.959 nan 8.270 nan 0.000 0.443 122 I N 5.755 126.351 120.570 0.043 0.000 2.281 122 I HA 0.092 4.263 4.170 0.000 0.000 0.293 122 I C 1.259 177.393 176.117 0.027 0.000 1.085 122 I CA -0.404 60.891 61.300 -0.009 0.000 1.257 122 I CB 1.576 39.570 38.000 -0.010 0.000 1.430 122 I HN 0.523 nan 8.210 nan 0.000 0.489 123 V N 5.621 125.559 119.914 0.039 0.000 2.358 123 V HA -0.161 3.959 4.120 0.000 0.000 0.246 123 V C 0.628 176.816 176.094 0.157 0.000 1.047 123 V CA 1.535 63.895 62.300 0.099 0.000 1.035 123 V CB -0.965 30.912 31.823 0.090 0.000 0.658 123 V HN 0.982 nan 8.190 nan 0.000 0.452 124 N N -2.342 116.442 118.700 0.141 0.000 2.972 124 N HA 0.407 5.147 4.740 0.000 0.000 0.262 124 N C -1.565 174.023 175.510 0.129 0.000 1.478 124 N CA -0.888 52.309 53.050 0.244 0.000 0.841 124 N CB 1.096 39.716 38.487 0.223 0.000 1.512 124 N HN 0.016 nan 8.380 nan 0.000 0.548 125 Y N -1.378 118.938 120.300 0.026 0.000 2.499 125 Y HA 0.578 5.128 4.550 0.001 0.000 0.347 125 Y C 0.642 176.176 175.900 -0.610 0.000 0.987 125 Y CA -0.890 57.033 58.100 -0.296 0.000 1.044 125 Y CB 2.182 40.392 38.460 -0.417 0.000 1.245 125 Y HN 0.644 nan 8.280 nan 0.000 0.461 126 T N 2.764 116.671 114.554 -1.078 0.000 2.913 126 T HA 0.181 4.531 4.350 0.000 0.000 0.297 126 T C -1.786 172.707 174.700 -0.344 0.000 1.029 126 T CA -1.519 60.081 62.100 -0.832 0.000 1.104 126 T CB 0.723 68.981 68.868 -1.017 0.000 0.964 126 T HN 0.447 nan 8.240 nan 0.000 0.532 127 P HA 0.059 nan 4.420 nan 0.000 0.223 127 P C 0.731 177.983 177.300 -0.081 0.000 1.151 127 P CA 0.509 63.549 63.100 -0.101 0.000 0.787 127 P CB 0.188 31.858 31.700 -0.051 0.000 0.788 128 D N -1.257 119.102 120.400 -0.069 0.000 2.312 128 D HA 0.029 4.670 4.640 0.000 0.000 0.211 128 D C 0.908 177.183 176.300 -0.042 0.000 0.964 128 D CA 1.055 55.035 54.000 -0.033 0.000 0.877 128 D CB 0.027 40.840 40.800 0.021 0.000 0.924 128 D HN 0.269 nan 8.370 nan 0.000 0.515 129 M N -0.746 118.807 119.600 -0.078 0.000 2.658 129 M HA 0.207 4.687 4.480 0.000 0.000 0.295 129 M C 0.033 176.285 176.300 -0.080 0.000 1.248 129 M CA -0.781 54.478 55.300 -0.068 0.000 0.843 129 M CB 2.581 35.138 32.600 -0.073 0.000 1.749 129 M HN -0.272 nan 8.290 nan 0.000 0.464 130 T N -3.183 111.345 114.554 -0.042 0.000 2.828 130 T HA 0.238 4.589 4.350 0.000 0.000 0.290 130 T C 0.956 175.649 174.700 -0.012 0.000 1.019 130 T CA -0.310 61.780 62.100 -0.017 0.000 1.031 130 T CB 0.522 69.401 68.868 0.019 0.000 1.001 130 T HN 0.628 nan 8.240 nan 0.000 0.531 131 H N 0.472 119.493 119.070 -0.082 0.000 2.352 131 H HA -0.108 4.449 4.556 0.000 0.000 0.299 131 H C 2.563 177.930 175.328 0.065 0.000 1.097 131 H CA 1.953 57.925 56.048 -0.127 0.000 1.311 131 H CB -0.280 29.259 29.762 -0.371 0.000 1.377 131 H HN 0.737 nan 8.280 nan 0.000 0.504 132 S N 0.386 116.175 115.700 0.148 0.000 2.359 132 S HA -0.161 4.310 4.470 0.000 0.000 0.224 132 S C 1.982 176.633 174.600 0.084 0.000 1.035 132 S CA 1.376 59.642 58.200 0.111 0.000 1.018 132 S CB -0.025 63.213 63.200 0.064 0.000 0.876 132 S HN 0.478 nan 8.310 nan 0.000 0.448 133 E N -0.031 120.196 120.200 0.044 0.000 2.077 133 E HA -0.093 4.257 4.350 0.000 0.000 0.193 133 E C 2.164 178.739 176.600 -0.041 0.000 0.989 133 E CA 1.388 57.786 56.400 -0.004 0.000 0.800 133 E CB -0.201 29.484 29.700 -0.025 0.000 0.746 133 E HN 0.381 nan 8.360 nan 0.000 0.452 134 V N 1.515 121.422 119.914 -0.011 0.000 2.307 134 V HA -0.253 3.867 4.120 0.000 0.000 0.245 134 V C 2.011 178.074 176.094 -0.052 0.000 1.045 134 V CA 1.922 64.149 62.300 -0.122 0.000 1.024 134 V CB -0.448 31.409 31.823 0.057 0.000 0.651 134 V HN 0.227 nan 8.190 nan 0.000 0.449 135 E N -0.016 120.313 120.200 0.215 0.000 2.077 135 E HA -0.239 4.111 4.350 0.000 0.000 0.193 135 E C 2.273 178.998 176.600 0.208 0.000 0.989 135 E CA 1.300 57.882 56.400 0.303 0.000 0.800 135 E CB -0.156 29.740 29.700 0.327 0.000 0.746 135 E HN 0.568 nan 8.360 nan 0.000 0.452 136 K N 0.327 120.792 120.400 0.107 0.000 2.155 136 K HA -0.030 4.290 4.320 0.000 0.000 0.203 136 K C 2.159 178.770 176.600 0.017 0.000 1.052 136 K CA 0.856 57.183 56.287 0.067 0.000 0.948 136 K CB -0.021 32.494 32.500 0.025 0.000 0.728 136 K HN 0.046 nan 8.250 nan 0.000 0.448 137 A N 1.048 123.823 122.820 -0.075 0.000 1.873 137 A HA -0.132 4.188 4.320 0.000 0.000 0.215 137 A C 1.838 179.403 177.584 -0.031 0.000 1.186 137 A CA 1.271 53.234 52.037 -0.123 0.000 0.616 137 A CB -0.594 18.214 19.000 -0.320 0.000 0.823 137 A HN 0.150 nan 8.150 nan 0.000 0.442 138 F N 0.135 120.106 119.950 0.035 0.000 2.186 138 F HA -0.024 4.503 4.527 0.000 0.000 0.299 138 F C 2.183 178.043 175.800 0.100 0.000 1.090 138 F CA 1.308 59.321 58.000 0.021 0.000 1.307 138 F CB -0.469 38.560 39.000 0.049 0.000 1.019 138 F HN 0.231 nan 8.300 nan 0.000 0.489 139 K N 0.845 121.451 120.400 0.343 0.000 2.057 139 K HA -0.222 4.098 4.320 0.000 0.000 0.207 139 K C 2.280 179.024 176.600 0.241 0.000 1.049 139 K CA 1.515 57.996 56.287 0.323 0.000 0.931 139 K CB -0.143 32.518 32.500 0.268 0.000 0.714 139 K HN 0.126 nan 8.250 nan 0.000 0.440 140 K N 0.001 120.494 120.400 0.156 0.000 2.097 140 K HA -0.104 4.216 4.320 0.000 0.000 0.205 140 K C 1.933 178.673 176.600 0.233 0.000 1.050 140 K CA 1.136 57.472 56.287 0.082 0.000 0.938 140 K CB -0.138 32.248 32.500 -0.191 0.000 0.718 140 K HN 0.233 nan 8.250 nan 0.000 0.442 141 A N 0.454 123.454 122.820 0.300 0.000 1.933 141 A HA -0.120 4.201 4.320 0.000 0.000 0.218 141 A C 1.830 179.447 177.584 0.056 0.000 1.175 141 A CA 1.194 53.302 52.037 0.118 0.000 0.628 141 A CB -0.661 18.287 19.000 -0.088 0.000 0.814 141 A HN 0.331 nan 8.150 nan 0.000 0.444 142 F N -0.014 119.996 119.950 0.100 0.000 2.259 142 F HA -0.018 4.509 4.527 0.000 0.000 0.298 142 F C 2.181 178.007 175.800 0.043 0.000 1.088 142 F CA 1.536 59.412 58.000 -0.207 0.000 1.358 142 F CB -0.201 38.420 39.000 -0.631 0.000 1.040 142 F HN 0.197 nan 8.300 nan 0.000 0.505 143 K N 0.420 120.983 120.400 0.271 0.000 2.209 143 K HA -0.125 4.195 4.320 0.000 0.000 0.204 143 K C 1.978 178.677 176.600 0.165 0.000 1.048 143 K CA 0.992 57.419 56.287 0.234 0.000 0.940 143 K CB -0.170 32.432 32.500 0.171 0.000 0.729 143 K HN 0.100 nan 8.250 nan 0.000 0.451 144 V N 0.236 120.179 119.914 0.048 0.000 2.332 144 V HA -0.260 3.860 4.120 0.000 0.000 0.248 144 V C 1.665 177.652 176.094 -0.179 0.000 1.055 144 V CA 2.099 64.312 62.300 -0.146 0.000 1.038 144 V CB -0.508 31.017 31.823 -0.497 0.000 0.651 144 V HN 0.482 nan 8.190 nan 0.000 0.450 145 W N 0.083 121.521 121.300 0.230 0.000 2.494 145 W HA -0.046 4.614 4.660 0.000 0.000 0.286 145 W C 2.805 179.488 176.519 0.274 0.000 1.218 145 W CA 0.842 58.339 57.345 0.254 0.000 1.313 145 W CB -0.544 29.080 29.460 0.274 0.000 1.105 145 W HN 0.281 nan 8.180 nan 0.000 0.561 146 S N -0.460 115.562 115.700 0.537 0.000 2.453 146 S HA -0.155 4.316 4.470 0.000 0.000 0.231 146 S C 1.214 175.951 174.600 0.228 0.000 1.005 146 S CA 1.353 59.770 58.200 0.362 0.000 0.949 146 S CB -0.429 63.003 63.200 0.388 0.000 0.774 146 S HN 0.070 nan 8.310 nan 0.000 0.510 147 D N 1.536 122.062 120.400 0.211 0.000 2.312 147 D HA -0.001 4.640 4.640 0.000 0.000 0.211 147 D C 1.533 177.918 176.300 0.141 0.000 0.964 147 D CA 1.116 55.205 54.000 0.149 0.000 0.877 147 D CB 0.217 41.092 40.800 0.125 0.000 0.924 147 D HN 0.580 nan 8.370 nan 0.000 0.515 148 V N -2.806 117.217 119.914 0.181 0.000 3.159 148 V HA 0.385 4.505 4.120 0.000 0.000 0.333 148 V C 0.285 176.498 176.094 0.199 0.000 1.424 148 V CA 0.109 62.515 62.300 0.176 0.000 1.125 148 V CB 0.059 31.994 31.823 0.187 0.000 1.075 148 V HN 0.047 nan 8.190 nan 0.000 0.482 149 T N -3.849 110.819 114.554 0.189 0.000 2.754 149 T HA 0.615 4.965 4.350 0.000 0.000 0.296 149 T C -2.915 171.844 174.700 0.099 0.000 1.205 149 T CA -1.055 61.147 62.100 0.169 0.000 1.009 149 T CB 1.585 70.567 68.868 0.191 0.000 1.368 149 T HN -0.054 nan 8.240 nan 0.000 0.509 150 P HA 0.319 nan 4.420 nan 0.000 0.249 150 P C 0.092 177.353 177.300 -0.066 0.000 1.229 150 P CA -0.096 63.017 63.100 0.022 0.000 0.788 150 P CB -0.090 31.638 31.700 0.046 0.000 1.072 151 L N 0.315 121.457 121.223 -0.135 0.000 2.485 151 L HA 0.043 4.384 4.340 0.000 0.000 0.275 151 L C 0.434 177.066 176.870 -0.395 0.000 1.207 151 L CA 0.589 55.213 54.840 -0.360 0.000 0.855 151 L CB -0.101 41.667 42.059 -0.484 0.000 1.114 151 L HN 0.005 nan 8.230 nan 0.000 0.485 152 N N 2.101 120.450 118.700 -0.586 0.000 2.258 152 N HA 0.604 5.344 4.740 0.000 0.000 0.299 152 N C -1.513 173.562 175.510 -0.725 0.000 1.047 152 N CA -0.573 52.215 53.050 -0.435 0.000 0.814 152 N CB 1.836 40.186 38.487 -0.228 0.000 1.413 152 N HN 0.220 nan 8.380 nan 0.000 0.478 153 F N 0.478 120.355 119.950 -0.121 0.000 2.507 153 F HA 0.485 5.012 4.527 0.000 0.000 0.325 153 F C 0.241 175.963 175.800 -0.131 0.000 1.116 153 F CA -0.739 57.132 58.000 -0.216 0.000 0.930 153 F CB 2.059 40.816 39.000 -0.406 0.000 1.146 153 F HN 0.271 nan 8.300 nan 0.000 0.447 154 T N 0.238 114.766 114.554 -0.044 0.000 2.861 154 T HA 0.520 4.870 4.350 0.000 0.000 0.287 154 T C -0.667 173.757 174.700 -0.459 0.000 1.003 154 T CA -1.030 60.978 62.100 -0.153 0.000 0.977 154 T CB 1.942 70.729 68.868 -0.135 0.000 0.996 154 T HN 0.698 nan 8.240 nan 0.000 0.448 155 R N 2.903 123.034 120.500 -0.614 0.000 2.308 155 R HA 0.591 4.931 4.340 0.000 0.000 0.305 155 R C -0.869 175.091 176.300 -0.568 0.000 1.053 155 R CA -0.686 54.806 56.100 -1.012 0.000 0.957 155 R CB 0.411 30.183 30.300 -0.880 0.000 1.022 155 R HN 0.699 nan 8.270 nan 0.000 0.461 156 L N 3.977 124.881 121.223 -0.531 0.000 2.334 156 L HA 0.357 4.698 4.340 0.000 0.000 0.273 156 L C 0.108 176.786 176.870 -0.320 0.000 1.013 156 L CA -0.853 53.830 54.840 -0.262 0.000 0.816 156 L CB 1.921 43.887 42.059 -0.154 0.000 1.278 156 L HN 0.812 nan 8.230 nan 0.000 0.431 157 H N -0.715 118.324 119.070 -0.051 0.000 2.586 157 H HA 0.163 4.719 4.556 0.001 0.000 0.273 157 H C -0.957 174.384 175.328 0.021 0.000 0.997 157 H CA -0.335 55.715 56.048 0.003 0.000 1.177 157 H CB 0.157 29.927 29.762 0.014 0.000 1.471 157 H HN 0.694 nan 8.280 nan 0.000 0.538 158 D N -2.495 117.962 120.400 0.096 0.000 2.671 158 D HA 0.475 5.115 4.640 0.000 0.000 0.273 158 D C 0.396 176.719 176.300 0.038 0.000 1.264 158 D CA -0.448 53.593 54.000 0.070 0.000 0.788 158 D CB 0.841 41.685 40.800 0.073 0.000 1.324 158 D HN 0.187 nan 8.370 nan 0.000 0.424 159 G N -0.714 108.108 108.800 0.037 0.000 2.741 159 G HA2 -0.080 3.881 3.960 0.000 0.000 0.222 159 G HA3 -0.080 3.881 3.960 0.000 0.000 0.222 159 G C -0.861 174.054 174.900 0.025 0.000 1.364 159 G CA -0.405 44.711 45.100 0.027 0.000 0.866 159 G HN 1.097 nan 8.290 nan 0.000 0.555 160 I N 1.250 121.833 120.570 0.023 0.000 2.315 160 I HA 0.649 4.819 4.170 0.000 0.000 0.291 160 I C 0.761 176.885 176.117 0.012 0.000 1.006 160 I CA -0.235 61.083 61.300 0.029 0.000 1.265 160 I CB 0.682 38.705 38.000 0.038 0.000 1.387 160 I HN 1.201 nan 8.210 nan 0.000 0.475 161 A N 5.528 128.352 122.820 0.007 0.000 2.269 161 A HA 0.353 4.674 4.320 0.000 0.000 0.327 161 A C 0.672 178.255 177.584 -0.001 0.000 1.112 161 A CA -0.578 51.444 52.037 -0.026 0.000 0.865 161 A CB 0.662 19.625 19.000 -0.061 0.000 1.227 161 A HN 0.792 nan 8.150 nan 0.000 0.498 162 D N -0.141 120.225 120.400 -0.055 0.000 2.144 162 D HA -0.070 4.570 4.640 0.000 0.000 0.199 162 D C 0.170 176.476 176.300 0.010 0.000 0.984 162 D CA 1.741 55.705 54.000 -0.060 0.000 0.834 162 D CB 0.019 40.587 40.800 -0.387 0.000 0.955 162 D HN 0.465 nan 8.370 nan 0.000 0.465 163 I N 1.767 122.321 120.570 -0.027 0.000 2.437 163 I HA 0.111 4.281 4.170 0.000 0.000 0.279 163 I C -0.265 175.895 176.117 0.072 0.000 1.028 163 I CA -0.416 60.911 61.300 0.045 0.000 1.142 163 I CB 1.303 39.294 38.000 -0.015 0.000 1.266 163 I HN -0.297 nan 8.210 nan 0.000 0.461 164 M N 6.921 126.579 119.600 0.097 0.000 2.146 164 M HA 0.455 4.935 4.480 0.000 0.000 0.357 164 M C -0.339 176.028 176.300 0.110 0.000 1.261 164 M CA -0.139 55.220 55.300 0.099 0.000 1.106 164 M CB 1.037 33.710 32.600 0.122 0.000 1.612 164 M HN 0.386 nan 8.290 nan 0.000 0.470 165 I N 2.959 123.561 120.570 0.053 0.000 2.354 165 I HA 0.443 4.613 4.170 0.000 0.000 0.292 165 I C 0.082 176.187 176.117 -0.020 0.000 0.989 165 I CA -0.246 61.045 61.300 -0.015 0.000 1.188 165 I CB 1.685 39.502 38.000 -0.305 0.000 1.342 165 I HN 0.771 nan 8.210 nan 0.000 0.457 166 S N 4.854 120.561 115.700 0.012 0.000 2.570 166 S HA 0.676 5.147 4.470 0.000 0.000 0.270 166 S C -1.143 173.382 174.600 -0.124 0.000 1.149 166 S CA -0.853 57.341 58.200 -0.009 0.000 0.837 166 S CB 1.532 64.746 63.200 0.023 0.000 1.124 166 S HN 0.262 nan 8.310 nan 0.000 0.465 167 F N 0.588 120.558 119.950 0.032 0.000 2.443 167 F HA 0.851 5.378 4.527 0.001 0.000 0.335 167 F C 1.014 176.811 175.800 -0.005 0.000 1.104 167 F CA 0.176 58.188 58.000 0.021 0.000 1.013 167 F CB 2.263 41.252 39.000 -0.018 0.000 1.136 167 F HN 1.120 nan 8.300 nan 0.000 0.470 168 G N 2.167 111.046 108.800 0.131 0.000 2.660 168 G HA2 0.711 4.672 3.960 0.000 0.000 0.290 168 G HA3 0.711 4.672 3.960 0.000 0.000 0.290 168 G C -1.778 173.203 174.900 0.135 0.000 1.432 168 G CA -0.861 44.285 45.100 0.076 0.000 0.807 168 G HN 0.773 nan 8.290 nan 0.000 0.485 169 I N -3.045 117.635 120.570 0.184 0.000 2.934 169 I HA 0.706 4.876 4.170 0.000 0.000 0.306 169 I C 0.379 176.674 176.117 0.298 0.000 1.110 169 I CA -1.112 60.332 61.300 0.239 0.000 1.019 169 I CB 2.308 40.395 38.000 0.146 0.000 1.227 169 I HN 0.573 nan 8.210 nan 0.000 0.434 170 K N 1.407 121.993 120.400 0.310 0.000 2.004 170 K HA -0.297 4.023 4.320 0.000 0.000 0.116 170 K C 0.140 176.898 176.600 0.262 0.000 1.340 170 K CA 1.670 58.105 56.287 0.246 0.000 0.509 170 K CB -1.216 31.372 32.500 0.148 0.000 0.538 170 K HN 0.989 nan 8.250 nan 0.000 0.955 171 E N 3.220 123.488 120.200 0.114 0.000 2.217 171 E HA 0.037 4.387 4.350 0.000 0.000 0.279 171 E C 0.561 177.145 176.600 -0.027 0.000 1.068 171 E CA 0.226 56.601 56.400 -0.041 0.000 0.882 171 E CB 0.106 29.743 29.700 -0.106 0.000 1.039 171 E HN 0.532 nan 8.360 nan 0.000 0.418 172 H N 3.296 122.296 119.070 -0.115 0.000 2.662 172 H HA 0.368 4.924 4.556 0.000 0.000 0.268 172 H C 0.746 175.987 175.328 -0.144 0.000 1.152 172 H CA 0.010 55.996 56.048 -0.103 0.000 1.072 172 H CB 0.530 30.247 29.762 -0.074 0.000 1.660 172 H HN 0.639 nan 8.280 nan 0.000 0.584 173 G N 2.249 110.812 108.800 -0.396 0.000 2.205 173 G HA2 -0.251 3.709 3.960 0.000 0.000 0.180 173 G HA3 -0.251 3.709 3.960 0.000 0.000 0.180 173 G C 0.121 174.898 174.900 -0.205 0.000 1.004 173 G CA 0.218 45.156 45.100 -0.270 0.000 0.670 173 G HN 0.535 nan 8.290 nan 0.000 0.496 174 D N -1.210 118.999 120.400 -0.319 0.000 2.538 174 D HA 0.317 4.958 4.640 0.000 0.000 0.241 174 D C 0.981 177.245 176.300 -0.060 0.000 1.297 174 D CA -0.582 53.436 54.000 0.031 0.000 0.804 174 D CB -0.676 40.301 40.800 0.295 0.000 1.122 174 D HN 0.573 nan 8.370 nan 0.000 0.519 175 F N -0.213 119.603 119.950 -0.224 0.000 3.057 175 F HA -0.274 4.254 4.527 0.000 0.000 0.287 175 F C -0.697 174.845 175.800 -0.430 0.000 0.834 175 F CA 0.381 58.201 58.000 -0.300 0.000 1.147 175 F CB -2.022 36.804 39.000 -0.290 0.000 1.245 175 F HN 0.086 nan 8.300 nan 0.000 0.509 176 Y N 0.460 120.698 120.300 -0.104 0.000 2.638 176 Y HA 0.324 4.875 4.550 0.000 0.000 0.367 176 Y C -1.975 173.851 175.900 -0.123 0.000 1.001 176 Y CA -3.083 54.939 58.100 -0.130 0.000 1.133 176 Y CB 0.026 38.290 38.460 -0.327 0.000 1.199 176 Y HN -0.136 nan 8.280 nan 0.000 0.642 177 P HA -0.040 nan 4.420 nan 0.000 0.266 177 P C -0.187 177.183 177.300 0.116 0.000 1.195 177 P CA 0.309 63.431 63.100 0.036 0.000 0.768 177 P CB 1.008 32.742 31.700 0.055 0.000 0.838 178 F N 1.813 121.929 119.950 0.278 0.000 2.368 178 F HA 0.138 4.666 4.527 0.000 0.000 0.308 178 F C 1.580 177.440 175.800 0.100 0.000 1.198 178 F CA 0.067 58.154 58.000 0.146 0.000 1.130 178 F CB 0.103 39.135 39.000 0.053 0.000 1.300 178 F HN 0.321 nan 8.300 nan 0.000 0.537 179 D N -1.036 119.540 120.400 0.293 0.000 2.623 179 D HA 0.386 5.026 4.640 0.000 0.000 0.252 179 D C 0.657 177.015 176.300 0.096 0.000 1.294 179 D CA 0.187 54.281 54.000 0.157 0.000 0.824 179 D CB -0.023 40.850 40.800 0.122 0.000 1.070 179 D HN 0.760 nan 8.370 nan 0.000 0.487 180 G N 0.946 109.801 108.800 0.091 0.000 2.693 180 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 180 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 180 G C -2.643 172.254 174.900 -0.005 0.000 1.354 180 G CA -0.908 44.217 45.100 0.042 0.000 0.873 180 G HN 0.249 nan 8.290 nan 0.000 0.562 181 P HA 0.397 nan 4.420 nan 0.000 0.265 181 P C 0.449 177.725 177.300 -0.041 0.000 1.193 181 P CA 1.751 64.823 63.100 -0.046 0.000 0.765 181 P CB 1.136 32.815 31.700 -0.035 0.000 0.823 182 S N 2.007 117.668 115.700 -0.064 0.000 3.832 182 S HA 0.094 4.564 4.470 0.000 0.000 0.719 182 S C 0.663 175.231 174.600 -0.052 0.000 1.382 182 S CA 1.298 59.471 58.200 -0.045 0.000 1.406 182 S CB -1.452 61.741 63.200 -0.011 0.000 0.425 182 S HN 1.242 nan 8.310 nan 0.000 0.834 183 G N 1.807 110.581 108.800 -0.042 0.000 2.554 183 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 183 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 183 G C -0.076 174.792 174.900 -0.052 0.000 1.172 183 G CA -0.166 44.920 45.100 -0.022 0.000 0.950 183 G HN 1.648 nan 8.290 nan 0.000 0.557 184 L N 1.685 122.909 121.223 0.002 0.000 2.490 184 L HA 0.301 4.642 4.340 0.000 0.000 0.274 184 L C 1.749 178.538 176.870 -0.135 0.000 1.201 184 L CA -0.113 54.742 54.840 0.025 0.000 0.869 184 L CB 0.436 42.628 42.059 0.222 0.000 1.123 184 L HN 0.509 nan 8.230 nan 0.000 0.484 185 L N 2.900 124.008 121.223 -0.191 0.000 2.388 185 L HA 0.449 4.790 4.340 0.000 0.000 0.209 185 L C 0.657 177.368 176.870 -0.265 0.000 1.061 185 L CA 0.324 54.968 54.840 -0.327 0.000 0.834 185 L CB 0.160 41.969 42.059 -0.417 0.000 1.029 185 L HN 0.816 nan 8.230 nan 0.000 0.473 186 A N -0.820 121.888 122.820 -0.187 0.000 2.522 186 A HA 0.555 4.875 4.320 0.000 0.000 0.291 186 A C -1.629 175.906 177.584 -0.082 0.000 1.039 186 A CA -0.605 51.262 52.037 -0.283 0.000 0.643 186 A CB 0.795 19.454 19.000 -0.567 0.000 1.310 186 A HN 0.332 nan 8.150 nan 0.000 0.436 187 H N -1.059 117.969 119.070 -0.070 0.000 3.037 187 H HA 0.864 5.420 4.556 0.000 0.000 0.355 187 H C -0.742 174.402 175.328 -0.306 0.000 1.263 187 H CA -0.624 55.314 56.048 -0.184 0.000 1.129 187 H CB 1.727 31.340 29.762 -0.248 0.000 1.861 187 H HN 1.683 nan 8.280 nan 0.000 0.546 188 A N 1.880 124.627 122.820 -0.122 0.000 2.475 188 A HA 0.581 4.901 4.320 0.000 0.000 0.301 188 A C -1.699 175.747 177.584 -0.231 0.000 1.059 188 A CA -0.741 51.240 52.037 -0.094 0.000 0.710 188 A CB 1.393 20.429 19.000 0.061 0.000 1.288 188 A HN 0.414 nan 8.150 nan 0.000 0.408 189 F N 2.414 122.274 119.950 -0.150 0.000 2.384 189 F HA 0.468 4.995 4.527 0.000 0.000 0.338 189 F C -1.530 174.239 175.800 -0.053 0.000 1.103 189 F CA -1.904 56.013 58.000 -0.138 0.000 1.157 189 F CB 0.939 39.891 39.000 -0.081 0.000 1.167 189 F HN 0.346 nan 8.300 nan 0.000 0.529 190 P HA 0.115 nan 4.420 nan 0.000 0.273 190 P C -2.706 174.579 177.300 -0.024 0.000 1.250 190 P CA -1.417 61.690 63.100 0.012 0.000 0.793 190 P CB -0.066 31.597 31.700 -0.061 0.000 1.011 191 P HA 0.178 nan 4.420 nan 0.000 0.264 191 P C 0.354 177.312 177.300 -0.570 0.000 1.179 191 P CA 1.310 64.002 63.100 -0.679 0.000 0.763 191 P CB -0.207 30.952 31.700 -0.901 0.000 0.806 192 G N 2.472 110.837 108.800 -0.725 0.000 2.356 192 G HA2 0.268 4.229 3.960 0.000 0.000 0.300 192 G HA3 0.268 4.229 3.960 0.000 0.000 0.300 192 G C -3.336 171.474 174.900 -0.150 0.000 1.331 192 G CA -0.844 44.049 45.100 -0.345 0.000 0.905 192 G HN 0.355 nan 8.290 nan 0.000 0.587 193 P HA 0.274 nan 4.420 nan 0.000 0.277 193 P C 0.782 178.078 177.300 -0.007 0.000 1.271 193 P CA 0.288 63.394 63.100 0.010 0.000 0.795 193 P CB 0.837 32.533 31.700 -0.007 0.000 1.101 194 N N -1.601 117.094 118.700 -0.008 0.000 1.424 194 N HA -0.314 4.426 4.740 0.000 0.000 0.147 194 N C 1.076 176.581 175.510 -0.008 0.000 0.709 194 N CA 1.436 54.440 53.050 -0.077 0.000 1.052 194 N CB -1.628 36.733 38.487 -0.210 0.000 1.281 194 N HN 0.420 nan 8.380 nan 0.000 0.478 195 Y N 1.628 121.777 120.300 -0.251 0.000 2.509 195 Y HA 0.134 4.684 4.550 0.000 0.000 0.293 195 Y C 1.881 177.500 175.900 -0.467 0.000 1.133 195 Y CA 0.863 58.628 58.100 -0.559 0.000 1.283 195 Y CB -0.908 36.840 38.460 -1.187 0.000 1.001 195 Y HN 0.415 nan 8.280 nan 0.000 0.555 196 G N -0.145 108.637 108.800 -0.029 0.000 2.178 196 G HA2 0.289 4.249 3.960 0.000 0.000 0.244 196 G HA3 0.289 4.249 3.960 0.000 0.000 0.244 196 G C 1.230 176.280 174.900 0.250 0.000 1.213 196 G CA 0.594 45.750 45.100 0.094 0.000 0.912 196 G HN 0.670 nan 8.290 nan 0.000 0.474 197 G N 2.347 111.349 108.800 0.336 0.000 2.284 197 G HA2 -0.279 3.681 3.960 0.000 0.000 0.247 197 G HA3 -0.279 3.681 3.960 0.000 0.000 0.247 197 G C 0.343 175.425 174.900 0.303 0.000 1.012 197 G CA 0.425 45.808 45.100 0.471 0.000 0.618 197 G HN 0.830 nan 8.290 nan 0.000 0.521 198 D N 1.309 121.836 120.400 0.212 0.000 2.423 198 D HA 0.558 5.198 4.640 0.000 0.000 0.238 198 D C 0.546 176.908 176.300 0.104 0.000 1.142 198 D CA 1.235 55.305 54.000 0.118 0.000 0.884 198 D CB 1.221 41.998 40.800 -0.039 0.000 1.199 198 D HN 0.943 nan 8.370 nan 0.000 0.438 199 A N 2.464 125.329 122.820 0.075 0.000 2.343 199 A HA 0.507 4.828 4.320 0.000 0.000 0.308 199 A C -1.030 176.545 177.584 -0.015 0.000 1.092 199 A CA -0.639 51.386 52.037 -0.020 0.000 0.751 199 A CB 0.734 19.820 19.000 0.143 0.000 1.203 199 A HN 0.681 nan 8.150 nan 0.000 0.452 200 H N 0.818 119.743 119.070 -0.242 0.000 2.489 200 H HA 0.555 5.111 4.556 0.001 0.000 0.343 200 H C -1.553 173.415 175.328 -0.601 0.000 1.086 200 H CA -0.480 55.424 56.048 -0.240 0.000 1.198 200 H CB 1.860 31.607 29.762 -0.025 0.000 1.490 200 H HN 0.588 nan 8.280 nan 0.000 0.504 201 F N 1.054 120.832 119.950 -0.287 0.000 2.482 201 F HA 0.094 4.622 4.527 0.001 0.000 0.331 201 F C 0.361 175.890 175.800 -0.451 0.000 1.115 201 F CA -0.966 56.734 58.000 -0.500 0.000 0.955 201 F CB 1.329 39.716 39.000 -1.022 0.000 1.136 201 F HN 0.515 nan 8.300 nan 0.000 0.452 202 D N 2.526 122.536 120.400 -0.650 0.000 2.346 202 D HA -0.030 4.610 4.640 0.000 0.000 0.260 202 D C 0.454 176.801 176.300 0.078 0.000 1.252 202 D CA 0.357 53.861 54.000 -0.825 0.000 0.895 202 D CB 0.536 40.654 40.800 -1.136 0.000 1.097 202 D HN 0.446 nan 8.370 nan 0.000 0.489 203 D N 2.461 122.958 120.400 0.162 0.000 2.324 203 D HA -0.047 4.593 4.640 0.000 0.000 0.235 203 D C 0.238 176.620 176.300 0.136 0.000 1.095 203 D CA 0.139 54.320 54.000 0.302 0.000 0.871 203 D CB 0.325 41.272 40.800 0.245 0.000 0.906 203 D HN 0.391 nan 8.370 nan 0.000 0.522 204 D N -0.051 120.370 120.400 0.035 0.000 2.349 204 D HA 0.015 4.655 4.640 0.000 0.000 0.214 204 D C 0.248 176.492 176.300 -0.093 0.000 1.063 204 D CA 0.227 54.218 54.000 -0.015 0.000 0.847 204 D CB 0.634 41.428 40.800 -0.009 0.000 0.933 204 D HN 0.157 nan 8.370 nan 0.000 0.513 205 E N 0.009 120.109 120.200 -0.166 0.000 2.227 205 E HA 0.293 4.644 4.350 0.000 0.000 0.268 205 E C -0.169 176.130 176.600 -0.502 0.000 0.990 205 E CA -0.277 55.880 56.400 -0.406 0.000 0.856 205 E CB 1.338 30.567 29.700 -0.785 0.000 1.159 205 E HN -0.203 nan 8.360 nan 0.000 0.401 206 T N 1.905 116.180 114.554 -0.464 0.000 2.733 206 T HA 0.312 4.662 4.350 0.000 0.000 0.294 206 T C -0.552 173.858 174.700 -0.483 0.000 0.956 206 T CA -0.400 61.492 62.100 -0.346 0.000 0.987 206 T CB 0.064 68.809 68.868 -0.206 0.000 0.920 206 T HN 0.186 nan 8.240 nan 0.000 0.470 207 W N 1.757 123.043 121.300 -0.023 0.000 2.512 207 W HA 0.641 5.301 4.660 0.000 0.000 0.335 207 W C 0.697 177.169 176.519 -0.078 0.000 1.088 207 W CA -0.490 56.833 57.345 -0.036 0.000 1.236 207 W CB 1.578 31.015 29.460 -0.038 0.000 1.307 207 W HN 0.494 nan 8.180 nan 0.000 0.567 208 T N -0.142 114.510 114.554 0.163 0.000 2.739 208 T HA 0.404 4.754 4.350 0.000 0.000 0.303 208 T C 0.050 174.765 174.700 0.024 0.000 1.389 208 T CA -0.402 61.724 62.100 0.042 0.000 1.001 208 T CB 1.539 70.389 68.868 -0.030 0.000 1.436 208 T HN 0.282 nan 8.240 nan 0.000 0.500 209 S N -0.090 115.606 115.700 -0.007 0.000 2.930 209 S HA 0.187 4.657 4.470 0.000 0.000 0.253 209 S C 1.181 175.775 174.600 -0.011 0.000 1.083 209 S CA 0.505 58.700 58.200 -0.009 0.000 0.836 209 S CB 0.501 63.684 63.200 -0.027 0.000 0.814 209 S HN 0.849 nan 8.310 nan 0.000 0.467 210 S N 0.967 116.657 115.700 -0.017 0.000 2.900 210 S HA 0.388 4.858 4.470 0.000 0.000 0.253 210 S C 0.462 175.052 174.600 -0.017 0.000 1.029 210 S CA 0.127 58.321 58.200 -0.011 0.000 1.096 210 S CB 0.340 63.533 63.200 -0.012 0.000 1.067 210 S HN 0.404 nan 8.310 nan 0.000 0.610 211 S N 1.288 116.970 115.700 -0.031 0.000 3.728 211 S HA 0.602 5.072 4.470 0.000 0.000 0.253 211 S C -0.700 173.862 174.600 -0.063 0.000 1.032 211 S CA -0.874 57.303 58.200 -0.038 0.000 1.323 211 S CB 0.396 63.574 63.200 -0.036 0.000 1.223 211 S HN 0.249 nan 8.310 nan 0.000 0.728 212 K N 0.700 121.057 120.400 -0.072 0.000 2.118 212 K HA 0.652 4.972 4.320 0.000 0.000 0.267 212 K C 0.173 176.686 176.600 -0.144 0.000 0.991 212 K CA 0.150 56.373 56.287 -0.106 0.000 0.916 212 K CB 0.898 33.342 32.500 -0.094 0.000 1.041 212 K HN 1.079 nan 8.250 nan 0.000 0.455 213 G N 0.927 109.594 108.800 -0.222 0.000 2.353 213 G HA2 -0.156 3.804 3.960 0.000 0.000 0.615 213 G HA3 -0.156 3.804 3.960 0.000 0.000 0.615 213 G C -1.646 173.027 174.900 -0.379 0.000 1.280 213 G CA -1.077 43.840 45.100 -0.304 0.000 1.000 213 G HN 0.383 nan 8.290 nan 0.000 0.516 214 Y N 1.135 121.187 120.300 -0.415 0.000 2.425 214 Y HA 0.301 4.851 4.550 0.000 0.000 0.331 214 Y C 1.428 177.262 175.900 -0.109 0.000 1.157 214 Y CA 0.145 57.978 58.100 -0.444 0.000 1.372 214 Y CB 0.788 38.747 38.460 -0.835 0.000 1.253 214 Y HN 0.524 nan 8.280 nan 0.000 0.536 215 N N 3.951 122.739 118.700 0.146 0.000 2.416 215 N HA -0.064 4.677 4.740 0.000 0.000 0.265 215 N C 0.814 176.491 175.510 0.278 0.000 1.195 215 N CA -0.068 53.073 53.050 0.151 0.000 0.943 215 N CB 0.641 39.176 38.487 0.080 0.000 1.115 215 N HN 0.780 nan 8.380 nan 0.000 0.481 216 L N 6.747 128.107 121.223 0.229 0.000 2.012 216 L HA -0.124 4.217 4.340 0.000 0.000 0.210 216 L C 1.947 178.727 176.870 -0.150 0.000 1.073 216 L CA 1.731 56.577 54.840 0.009 0.000 0.748 216 L CB -1.005 40.903 42.059 -0.252 0.000 0.891 216 L HN 0.663 nan 8.230 nan 0.000 0.431 217 F N -0.392 119.438 119.950 -0.200 0.000 2.091 217 F HA -0.276 4.251 4.527 0.001 0.000 0.299 217 F C 2.122 177.809 175.800 -0.188 0.000 1.103 217 F CA 2.119 59.980 58.000 -0.232 0.000 1.228 217 F CB -0.795 38.091 39.000 -0.189 0.000 0.984 217 F HN 0.183 nan 8.300 nan 0.000 0.477 218 L N 0.305 121.216 121.223 -0.521 0.000 2.017 218 L HA -0.133 4.208 4.340 0.000 0.000 0.208 218 L C 2.290 179.025 176.870 -0.226 0.000 1.073 218 L CA 1.806 56.338 54.840 -0.513 0.000 0.745 218 L CB -1.039 41.048 42.059 0.048 0.000 0.894 218 L HN 0.113 nan 8.230 nan 0.000 0.432 219 V N -0.051 119.882 119.914 0.032 0.000 2.427 219 V HA -0.246 3.874 4.120 0.000 0.000 0.248 219 V C 2.769 178.868 176.094 0.008 0.000 1.051 219 V CA 1.479 63.860 62.300 0.135 0.000 1.048 219 V CB -1.334 30.696 31.823 0.346 0.000 0.666 219 V HN 0.597 nan 8.190 nan 0.000 0.456 220 A N 0.127 122.840 122.820 -0.178 0.000 1.902 220 A HA -0.098 4.222 4.320 0.000 0.000 0.217 220 A C 2.447 179.503 177.584 -0.879 0.000 1.181 220 A CA 2.000 53.717 52.037 -0.532 0.000 0.623 220 A CB -0.780 17.896 19.000 -0.540 0.000 0.818 220 A HN 0.555 nan 8.150 nan 0.000 0.443 221 A N -0.835 121.612 122.820 -0.622 0.000 1.908 221 A HA -0.207 4.113 4.320 0.000 0.000 0.218 221 A C 2.015 179.620 177.584 0.035 0.000 1.181 221 A CA 2.180 53.989 52.037 -0.379 0.000 0.627 221 A CB -0.925 17.608 19.000 -0.778 0.000 0.818 221 A HN 0.806 nan 8.150 nan 0.000 0.445 222 H N -0.400 118.598 119.070 -0.119 0.000 2.293 222 H HA -0.102 4.455 4.556 0.000 0.000 0.300 222 H C 2.019 177.288 175.328 -0.097 0.000 1.082 222 H CA 1.905 57.950 56.048 -0.004 0.000 1.308 222 H CB 0.055 29.828 29.762 0.019 0.000 1.375 222 H HN 0.364 nan 8.280 nan 0.000 0.495 223 E N 0.386 120.584 120.200 -0.003 0.000 2.085 223 E HA -0.182 4.168 4.350 0.000 0.000 0.194 223 E C 2.314 178.939 176.600 0.040 0.000 0.994 223 E CA 1.110 57.495 56.400 -0.026 0.000 0.801 223 E CB -0.562 29.036 29.700 -0.170 0.000 0.743 223 E HN 0.629 nan 8.360 nan 0.000 0.453 224 F N 0.486 120.403 119.950 -0.055 0.000 2.365 224 F HA -0.075 4.452 4.527 0.000 0.000 0.300 224 F C 2.385 178.008 175.800 -0.295 0.000 1.090 224 F CA 0.215 58.136 58.000 -0.131 0.000 1.408 224 F CB -0.221 38.654 39.000 -0.208 0.000 1.060 224 F HN 0.133 nan 8.300 nan 0.000 0.534 225 G N -0.233 108.467 108.800 -0.166 0.000 2.418 225 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 225 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 225 G C 1.313 175.995 174.900 -0.363 0.000 1.158 225 G CA 0.701 45.445 45.100 -0.593 0.000 0.771 225 G HN 0.319 nan 8.290 nan 0.000 0.545 226 H N 0.843 119.813 119.070 -0.165 0.000 2.357 226 H HA 0.031 4.587 4.556 0.000 0.000 0.301 226 H C 2.988 178.303 175.328 -0.022 0.000 1.082 226 H CA 1.273 57.244 56.048 -0.128 0.000 1.342 226 H CB -0.446 29.228 29.762 -0.148 0.000 1.389 226 H HN 0.272 nan 8.280 nan 0.000 0.511 227 S N 0.538 116.351 115.700 0.188 0.000 2.419 227 S HA -0.067 4.404 4.470 0.000 0.000 0.235 227 S C 2.169 177.009 174.600 0.399 0.000 1.019 227 S CA 0.703 59.074 58.200 0.285 0.000 0.982 227 S CB -0.122 63.255 63.200 0.296 0.000 0.789 227 S HN 0.290 nan 8.310 nan 0.000 0.490 228 L N -0.065 121.293 121.223 0.225 0.000 2.567 228 L HA 0.281 4.622 4.340 0.000 0.000 0.225 228 L C 1.589 178.626 176.870 0.278 0.000 1.119 228 L CA 0.430 55.472 54.840 0.336 0.000 0.871 228 L CB 0.007 42.100 42.059 0.057 0.000 1.036 228 L HN 0.494 nan 8.230 nan 0.000 0.459 229 G N 0.096 108.959 108.800 0.105 0.000 2.164 229 G HA2 -0.163 3.797 3.960 0.000 0.000 0.154 229 G HA3 -0.163 3.797 3.960 0.000 0.000 0.154 229 G C -0.077 174.820 174.900 -0.006 0.000 1.014 229 G CA -0.649 44.468 45.100 0.029 0.000 0.683 229 G HN 0.098 nan 8.290 nan 0.000 0.500 230 L N 1.062 122.269 121.223 -0.027 0.000 2.307 230 L HA 0.589 4.930 4.340 0.000 0.000 0.282 230 L C 0.246 177.146 176.870 0.050 0.000 1.051 230 L CA -0.885 53.936 54.840 -0.033 0.000 0.804 230 L CB 1.336 43.320 42.059 -0.125 0.000 1.197 230 L HN 0.096 nan 8.230 nan 0.000 0.431 231 D N -0.006 120.419 120.400 0.041 0.000 2.539 231 D HA 0.225 4.865 4.640 0.000 0.000 0.276 231 D C -0.394 175.969 176.300 0.105 0.000 1.206 231 D CA -0.469 53.553 54.000 0.037 0.000 1.081 231 D CB 0.772 41.570 40.800 -0.003 0.000 1.142 231 D HN 0.411 nan 8.370 nan 0.000 0.595 232 H N -0.570 118.592 119.070 0.153 0.000 2.707 232 H HA 0.231 4.787 4.556 0.000 0.000 0.359 232 H C 0.117 175.513 175.328 0.115 0.000 1.113 232 H CA -0.128 56.002 56.048 0.137 0.000 1.422 232 H CB 0.964 30.786 29.762 0.099 0.000 1.443 232 H HN 0.019 nan 8.280 nan 0.000 0.591 233 S N 0.945 116.826 115.700 0.301 0.000 2.654 233 S HA 0.160 4.630 4.470 0.000 0.000 0.283 233 S C 0.737 175.518 174.600 0.301 0.000 1.180 233 S CA -0.852 57.501 58.200 0.256 0.000 1.021 233 S CB 1.000 64.355 63.200 0.258 0.000 1.018 233 S HN 0.548 nan 8.310 nan 0.000 0.532 234 K N 1.188 121.742 120.400 0.258 0.000 2.367 234 K HA 0.279 4.599 4.320 0.000 0.000 0.194 234 K C -0.267 176.516 176.600 0.306 0.000 1.027 234 K CA 0.066 56.527 56.287 0.291 0.000 1.075 234 K CB 0.001 32.605 32.500 0.173 0.000 0.845 234 K HN 0.526 nan 8.250 nan 0.000 0.529 235 D N 0.825 121.357 120.400 0.219 0.000 2.338 235 D HA 0.068 4.708 4.640 0.000 0.000 0.255 235 D C -1.890 174.296 176.300 -0.190 0.000 1.237 235 D CA -2.298 51.727 54.000 0.042 0.000 0.883 235 D CB 1.383 42.211 40.800 0.046 0.000 1.087 235 D HN -0.120 nan 8.370 nan 0.000 0.485 236 P HA -0.064 nan 4.420 nan 0.000 0.218 236 P C 0.976 177.837 177.300 -0.732 0.000 1.146 236 P CA 1.039 63.376 63.100 -1.272 0.000 0.820 236 P CB 0.311 31.597 31.700 -0.690 0.000 0.778 237 G N -1.922 106.676 108.800 -0.337 0.000 3.088 237 G HA2 0.351 4.311 3.960 0.000 0.000 0.217 237 G HA3 0.351 4.311 3.960 0.000 0.000 0.217 237 G C 0.417 175.274 174.900 -0.073 0.000 1.159 237 G CA 0.215 45.206 45.100 -0.181 0.000 0.760 237 G HN 0.380 nan 8.290 nan 0.000 0.550 238 A N 0.021 122.836 122.820 -0.009 0.000 2.322 238 A HA 0.555 4.875 4.320 0.000 0.000 0.269 238 A C 1.323 179.027 177.584 0.199 0.000 1.094 238 A CA -0.525 51.576 52.037 0.107 0.000 0.807 238 A CB 0.786 19.884 19.000 0.163 0.000 1.047 238 A HN 0.332 nan 8.150 nan 0.000 0.487 239 L N 1.378 122.736 121.223 0.224 0.000 2.083 239 L HA -0.076 4.264 4.340 0.000 0.000 0.209 239 L C 1.644 178.773 176.870 0.432 0.000 1.083 239 L CA 1.919 56.945 54.840 0.310 0.000 0.752 239 L CB -0.384 41.864 42.059 0.315 0.000 0.899 239 L HN 0.642 nan 8.230 nan 0.000 0.433 240 M N -0.726 119.088 119.600 0.357 0.000 2.633 240 M HA 0.076 4.557 4.480 0.000 0.000 0.226 240 M C 0.183 176.757 176.300 0.456 0.000 1.137 240 M CA -0.370 55.117 55.300 0.312 0.000 1.020 240 M CB -1.511 31.189 32.600 0.167 0.000 1.675 240 M HN 0.110 nan 8.290 nan 0.000 0.500 241 F N 3.982 124.080 119.950 0.247 0.000 2.506 241 F HA 0.166 4.693 4.527 0.000 0.000 0.351 241 F C -1.208 174.624 175.800 0.053 0.000 1.136 241 F CA -1.714 56.359 58.000 0.120 0.000 1.298 241 F CB 0.588 39.629 39.000 0.067 0.000 1.145 241 F HN 0.014 nan 8.300 nan 0.000 0.593 242 P HA -0.070 nan 4.420 nan 0.000 0.223 242 P C 0.043 177.083 177.300 -0.432 0.000 1.151 242 P CA 1.417 64.016 63.100 -0.835 0.000 0.787 242 P CB 0.226 31.336 31.700 -0.982 0.000 0.788 243 I N -0.221 120.157 120.570 -0.320 0.000 2.354 243 I HA 0.190 4.360 4.170 0.000 0.000 0.292 243 I C 0.241 176.468 176.117 0.184 0.000 0.989 243 I CA -1.423 59.882 61.300 0.008 0.000 1.188 243 I CB 0.827 38.891 38.000 0.106 0.000 1.342 243 I HN -0.191 nan 8.210 nan 0.000 0.457 244 Y N 6.029 126.353 120.300 0.040 0.000 2.650 244 Y HA 0.032 4.582 4.550 0.000 0.000 0.331 244 Y C 0.013 176.000 175.900 0.145 0.000 1.165 244 Y CA 0.648 58.803 58.100 0.092 0.000 1.473 244 Y CB 0.408 38.950 38.460 0.136 0.000 1.224 244 Y HN 0.509 nan 8.280 nan 0.000 0.533 245 T N 7.409 121.799 114.554 -0.274 0.000 3.296 245 T HA 0.060 4.410 4.350 0.000 0.000 0.333 245 T C -1.223 173.324 174.700 -0.255 0.000 1.280 245 T CA -0.462 61.533 62.100 -0.175 0.000 1.558 245 T CB -0.656 68.192 68.868 -0.035 0.000 0.929 245 T HN 0.597 nan 8.240 nan 0.000 0.596 246 Y N 2.876 122.858 120.300 -0.531 0.000 2.569 246 Y HA 0.167 4.717 4.550 0.000 0.000 0.332 246 Y C 1.832 177.657 175.900 -0.125 0.000 1.120 246 Y CA 0.424 58.335 58.100 -0.316 0.000 1.416 246 Y CB 0.842 39.176 38.460 -0.211 0.000 1.210 246 Y HN 0.605 nan 8.280 nan 0.000 0.528 247 T N 1.198 115.455 114.554 -0.494 0.000 3.081 247 T HA 0.168 4.519 4.350 0.000 0.000 0.255 247 T C 1.522 175.893 174.700 -0.548 0.000 1.113 247 T CA 0.535 62.393 62.100 -0.404 0.000 1.082 247 T CB -0.184 68.531 68.868 -0.255 0.000 0.939 247 T HN 1.255 nan 8.240 nan 0.000 0.506 248 G N 1.393 109.482 108.800 -1.185 0.000 2.179 248 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 248 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 248 G C 0.171 174.871 174.900 -0.333 0.000 0.977 248 G CA 0.099 44.747 45.100 -0.753 0.000 0.641 248 G HN 0.592 nan 8.290 nan 0.000 0.533 249 K N 0.781 121.011 120.400 -0.283 0.000 2.319 249 K HA 0.434 4.754 4.320 0.000 0.000 0.265 249 K C 1.304 177.879 176.600 -0.041 0.000 1.000 249 K CA 0.289 56.515 56.287 -0.103 0.000 0.943 249 K CB 0.998 33.460 32.500 -0.063 0.000 0.950 249 K HN 0.084 nan 8.250 nan 0.000 0.485 250 S N 0.917 116.601 115.700 -0.027 0.000 2.562 250 S HA 0.004 4.474 4.470 0.000 0.000 0.221 250 S C 0.072 174.484 174.600 -0.314 0.000 0.975 250 S CA 0.301 58.419 58.200 -0.137 0.000 0.918 250 S CB -0.035 63.056 63.200 -0.181 0.000 0.772 250 S HN 0.378 nan 8.310 nan 0.000 0.531 251 H N -0.623 118.462 119.070 0.024 0.000 2.600 251 H HA 0.305 4.861 4.556 0.000 0.000 0.357 251 H C -1.356 174.024 175.328 0.088 0.000 1.106 251 H CA -0.705 55.366 56.048 0.039 0.000 1.193 251 H CB 1.329 31.093 29.762 0.003 0.000 1.594 251 H HN 0.174 nan 8.280 nan 0.000 0.526 252 F N 3.389 123.397 119.950 0.098 0.000 2.420 252 F HA 0.445 4.972 4.527 0.000 0.000 0.342 252 F C -0.757 175.095 175.800 0.087 0.000 1.113 252 F CA -0.593 57.479 58.000 0.119 0.000 1.059 252 F CB 0.759 39.904 39.000 0.243 0.000 1.128 252 F HN 0.363 nan 8.300 nan 0.000 0.475 253 M N 7.754 126.909 119.600 -0.742 0.000 2.197 253 M HA 0.275 4.755 4.480 0.000 0.000 0.301 253 M C -1.351 174.461 176.300 -0.813 0.000 0.987 253 M CA -1.137 53.854 55.300 -0.514 0.000 0.921 253 M CB 1.831 34.269 32.600 -0.271 0.000 1.569 253 M HN 0.523 nan 8.290 nan 0.000 0.431 254 L N 6.577 127.533 121.223 -0.445 0.000 2.477 254 L HA 0.296 4.636 4.340 0.000 0.000 0.272 254 L C -2.219 174.550 176.870 -0.167 0.000 1.157 254 L CA -0.853 53.839 54.840 -0.247 0.000 0.889 254 L CB 0.012 42.050 42.059 -0.035 0.000 1.158 254 L HN 0.367 nan 8.230 nan 0.000 0.473 255 P HA -0.009 nan 4.420 nan 0.000 0.266 255 P C 0.345 177.645 177.300 0.000 0.000 1.195 255 P CA -0.051 63.010 63.100 -0.066 0.000 0.768 255 P CB 0.501 32.181 31.700 -0.033 0.000 0.838 256 D N 1.797 122.198 120.400 0.002 0.000 2.182 256 D HA -0.235 4.405 4.640 0.000 0.000 0.201 256 D C 1.160 177.498 176.300 0.064 0.000 0.986 256 D CA 1.464 55.483 54.000 0.032 0.000 0.847 256 D CB 0.027 40.838 40.800 0.019 0.000 0.942 256 D HN 0.429 nan 8.370 nan 0.000 0.467 257 D N 0.257 120.696 120.400 0.066 0.000 2.117 257 D HA -0.157 4.484 4.640 0.000 0.000 0.197 257 D C 1.599 177.982 176.300 0.139 0.000 0.987 257 D CA 1.372 55.428 54.000 0.092 0.000 0.829 257 D CB -0.012 40.842 40.800 0.090 0.000 0.961 257 D HN 0.174 nan 8.370 nan 0.000 0.460 258 D N -0.349 120.152 120.400 0.168 0.000 2.144 258 D HA -0.099 4.541 4.640 0.000 0.000 0.200 258 D C 2.291 178.777 176.300 0.310 0.000 0.978 258 D CA 0.547 54.711 54.000 0.274 0.000 0.833 258 D CB 0.044 41.023 40.800 0.299 0.000 0.961 258 D HN 0.203 nan 8.370 nan 0.000 0.470 259 V N 1.518 121.558 119.914 0.209 0.000 2.295 259 V HA -0.259 3.862 4.120 0.000 0.000 0.246 259 V C 2.547 178.755 176.094 0.191 0.000 1.049 259 V CA 1.598 64.021 62.300 0.204 0.000 1.024 259 V CB -0.563 31.335 31.823 0.126 0.000 0.648 259 V HN 0.161 nan 8.190 nan 0.000 0.447 260 Q N 0.054 119.940 119.800 0.145 0.000 2.084 260 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 260 Q C 2.400 178.477 176.000 0.129 0.000 0.978 260 Q CA 1.711 57.585 55.803 0.119 0.000 0.844 260 Q CB -0.574 28.218 28.738 0.090 0.000 0.898 260 Q HN 0.726 nan 8.270 nan 0.000 0.426 261 G N 1.102 109.992 108.800 0.150 0.000 2.433 261 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 261 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 261 G C 1.381 176.367 174.900 0.143 0.000 1.186 261 G CA 0.667 45.847 45.100 0.134 0.000 0.779 261 G HN 0.267 nan 8.290 nan 0.000 0.543 262 I N 0.558 121.265 120.570 0.228 0.000 2.315 262 I HA -0.073 4.097 4.170 0.000 0.000 0.248 262 I C 2.742 179.025 176.117 0.277 0.000 1.117 262 I CA 1.218 62.679 61.300 0.269 0.000 1.404 262 I CB -0.187 38.070 38.000 0.428 0.000 1.071 262 I HN 0.229 nan 8.210 nan 0.000 0.419 263 Q N -0.517 119.422 119.800 0.232 0.000 2.297 263 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 263 Q C 2.204 178.272 176.000 0.113 0.000 0.962 263 Q CA 1.357 57.273 55.803 0.188 0.000 0.879 263 Q CB -0.175 28.659 28.738 0.160 0.000 0.947 263 Q HN 0.674 nan 8.270 nan 0.000 0.462 264 S N -0.261 115.488 115.700 0.081 0.000 2.481 264 S HA -0.029 4.441 4.470 0.000 0.000 0.231 264 S C 1.699 176.280 174.600 -0.031 0.000 0.996 264 S CA 0.567 58.785 58.200 0.030 0.000 0.942 264 S CB -0.028 63.189 63.200 0.028 0.000 0.768 264 S HN 0.285 nan 8.310 nan 0.000 0.520 265 L N -1.753 119.423 121.223 -0.078 0.000 2.362 265 L HA 0.309 4.649 4.340 0.000 0.000 0.204 265 L C 1.619 178.220 176.870 -0.447 0.000 1.060 265 L CA 0.640 55.289 54.840 -0.318 0.000 0.827 265 L CB -0.090 41.667 42.059 -0.504 0.000 1.027 265 L HN 0.259 nan 8.230 nan 0.000 0.474 266 Y N -0.187 120.157 120.300 0.073 0.000 2.430 266 Y HA 0.466 5.016 4.550 0.001 0.000 0.248 266 Y C 1.270 177.213 175.900 0.072 0.000 1.108 266 Y CA 0.079 58.225 58.100 0.076 0.000 1.264 266 Y CB 0.380 38.897 38.460 0.095 0.000 1.172 266 Y HN 0.135 nan 8.280 nan 0.000 0.520 267 G N 1.488 110.398 108.800 0.184 0.000 2.795 267 G HA2 -0.178 3.782 3.960 0.000 0.000 0.664 267 G HA3 -0.178 3.782 3.960 0.000 0.000 0.664 267 G C -2.864 172.130 174.900 0.157 0.000 1.381 267 G CA -0.906 44.277 45.100 0.138 0.000 0.853 267 G HN 0.010 nan 8.290 nan 0.000 0.545 268 P HA 0.476 nan 4.420 nan 0.000 0.276 268 P C 0.894 178.257 177.300 0.104 0.000 1.261 268 P CA 0.599 63.768 63.100 0.114 0.000 0.800 268 P CB 0.751 32.505 31.700 0.089 0.000 1.066 269 G N 0.000 108.859 108.800 0.098 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 45.149 45.100 0.081 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925