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 1utz_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G C 0.000 174.789 174.900 -0.186 0.000 0.946 106 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 107 P HA 0.085 nan 4.420 nan 0.000 0.222 107 P C 0.703 177.890 177.300 -0.188 0.000 1.153 107 P CA 1.514 64.522 63.100 -0.154 0.000 0.798 107 P CB 0.249 31.872 31.700 -0.128 0.000 0.796 108 V N -5.650 114.145 119.914 -0.199 0.000 3.188 108 V HA 0.537 4.658 4.120 0.000 0.000 0.305 108 V C -1.646 174.410 176.094 -0.063 0.000 1.232 108 V CA -1.740 60.469 62.300 -0.151 0.000 1.043 108 V CB 1.427 33.058 31.823 -0.321 0.000 1.068 108 V HN -0.130 nan 8.190 nan 0.000 0.439 109 W N 1.250 122.723 121.300 0.289 0.000 2.311 109 W HA 0.603 5.263 4.660 0.000 0.000 0.310 109 W C 1.137 177.779 176.519 0.206 0.000 1.274 109 W CA -0.468 57.012 57.345 0.226 0.000 1.215 109 W CB 0.861 30.460 29.460 0.232 0.000 1.227 109 W HN 0.483 nan 8.180 nan 0.000 0.523 110 R N 4.117 124.800 120.500 0.306 0.000 4.609 110 R HA 0.121 4.461 4.340 0.000 0.000 0.235 110 R C -0.306 176.075 176.300 0.136 0.000 1.836 110 R CA -0.097 56.105 56.100 0.169 0.000 1.564 110 R CB -0.650 29.701 30.300 0.085 0.000 1.382 110 R HN 0.481 nan 8.270 nan 0.000 0.776 111 K N -1.909 118.597 120.400 0.176 0.000 2.660 111 K HA 0.220 4.540 4.320 0.000 0.000 0.285 111 K C -0.591 176.076 176.600 0.112 0.000 0.997 111 K CA -0.997 55.329 56.287 0.065 0.000 0.861 111 K CB 0.806 33.372 32.500 0.110 0.000 1.469 111 K HN -0.122 nan 8.250 nan 0.000 0.395 112 H N -0.105 119.018 119.070 0.089 0.000 2.595 112 H HA 0.169 4.725 4.556 0.000 0.000 0.265 112 H C -0.462 174.688 175.328 -0.297 0.000 0.953 112 H CA 0.396 56.395 56.048 -0.083 0.000 1.197 112 H CB 0.087 29.815 29.762 -0.057 0.000 1.438 112 H HN 0.393 nan 8.280 nan 0.000 0.531 113 Y N 1.015 121.285 120.300 -0.050 0.000 2.504 113 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 113 Y C 0.113 175.907 175.900 -0.176 0.000 0.974 113 Y CA -0.409 57.610 58.100 -0.134 0.000 1.232 113 Y CB 0.526 38.938 38.460 -0.080 0.000 1.108 113 Y HN -0.113 nan 8.280 nan 0.000 0.509 114 I N 3.306 123.743 120.570 -0.222 0.000 2.441 114 I HA 0.418 4.588 4.170 0.000 0.000 0.295 114 I C 0.097 176.154 176.117 -0.099 0.000 0.994 114 I CA -0.795 60.371 61.300 -0.224 0.000 1.144 114 I CB 2.036 39.844 38.000 -0.320 0.000 1.314 114 I HN 0.480 nan 8.210 nan 0.000 0.445 115 T N 2.322 116.801 114.554 -0.124 0.000 2.945 115 T HA 0.700 5.050 4.350 0.000 0.000 0.286 115 T C -0.766 173.890 174.700 -0.073 0.000 1.025 115 T CA -0.582 61.451 62.100 -0.111 0.000 1.039 115 T CB 1.688 70.487 68.868 -0.115 0.000 1.068 115 T HN 0.547 nan 8.240 nan 0.000 0.497 116 Y N -0.844 119.341 120.300 -0.191 0.000 2.588 116 Y HA 0.834 5.384 4.550 0.000 0.000 0.343 116 Y C -0.731 175.139 175.900 -0.051 0.000 1.065 116 Y CA -1.555 56.464 58.100 -0.136 0.000 1.038 116 Y CB 1.758 40.068 38.460 -0.250 0.000 1.297 116 Y HN 1.020 nan 8.280 nan 0.000 0.467 117 R N 2.701 123.292 120.500 0.151 0.000 2.584 117 R HA 0.581 4.922 4.340 0.000 0.000 0.276 117 R C -2.113 174.275 176.300 0.147 0.000 1.046 117 R CA -0.739 55.400 56.100 0.065 0.000 0.906 117 R CB 1.684 31.997 30.300 0.021 0.000 1.215 117 R HN 0.953 nan 8.270 nan 0.000 0.449 118 I N 4.814 125.445 120.570 0.101 0.000 2.281 118 I HA 0.032 4.203 4.170 0.000 0.000 0.293 118 I C 1.155 177.258 176.117 -0.023 0.000 1.085 118 I CA -0.322 60.971 61.300 -0.010 0.000 1.257 118 I CB 1.000 38.879 38.000 -0.202 0.000 1.430 118 I HN 0.777 nan 8.210 nan 0.000 0.489 119 N N 5.809 124.522 118.700 0.021 0.000 2.036 119 N HA -0.186 4.555 4.740 0.000 0.000 0.195 119 N C 0.253 175.802 175.510 0.065 0.000 1.037 119 N CA 1.638 54.719 53.050 0.052 0.000 0.855 119 N CB 0.229 38.753 38.487 0.062 0.000 1.033 119 N HN 0.780 nan 8.380 nan 0.000 0.423 120 N N -2.327 116.405 118.700 0.053 0.000 2.610 120 N HA 0.108 4.848 4.740 0.000 0.000 0.264 120 N C -1.794 173.738 175.510 0.035 0.000 1.348 120 N CA -0.597 52.522 53.050 0.115 0.000 0.819 120 N CB 0.526 39.101 38.487 0.147 0.000 1.521 120 N HN 0.030 nan 8.380 nan 0.000 0.497 121 Y N -0.458 119.871 120.300 0.048 0.000 2.387 121 Y HA 0.384 4.935 4.550 0.000 0.000 0.336 121 Y C 1.080 176.740 175.900 -0.399 0.000 1.067 121 Y CA -0.581 57.433 58.100 -0.143 0.000 1.114 121 Y CB 1.933 40.336 38.460 -0.095 0.000 1.208 121 Y HN 0.563 nan 8.280 nan 0.000 0.458 122 T N 4.495 118.553 114.554 -0.827 0.000 2.869 122 T HA 0.171 4.522 4.350 0.000 0.000 0.295 122 T C -1.595 172.941 174.700 -0.273 0.000 0.987 122 T CA -1.865 59.808 62.100 -0.712 0.000 1.109 122 T CB 0.773 68.972 68.868 -1.116 0.000 0.932 122 T HN 0.505 nan 8.240 nan 0.000 0.518 123 P HA 0.110 nan 4.420 nan 0.000 0.242 123 P C 0.257 177.538 177.300 -0.032 0.000 1.197 123 P CA 0.271 63.343 63.100 -0.047 0.000 0.765 123 P CB 0.304 32.004 31.700 -0.000 0.000 0.936 124 D N -0.428 119.927 120.400 -0.076 0.000 2.234 124 D HA 0.055 4.695 4.640 0.000 0.000 0.205 124 D C 1.160 177.362 176.300 -0.163 0.000 0.962 124 D CA 1.139 55.064 54.000 -0.125 0.000 0.855 124 D CB 0.018 40.625 40.800 -0.322 0.000 0.951 124 D HN 0.294 nan 8.370 nan 0.000 0.500 125 M N -0.219 119.302 119.600 -0.132 0.000 2.727 125 M HA 0.268 4.748 4.480 0.000 0.000 0.300 125 M C -0.341 175.925 176.300 -0.056 0.000 1.246 125 M CA -0.910 54.334 55.300 -0.093 0.000 0.835 125 M CB 1.970 34.517 32.600 -0.087 0.000 1.755 125 M HN -0.348 nan 8.290 nan 0.000 0.473 126 N N 1.431 120.108 118.700 -0.039 0.000 2.518 126 N HA 0.089 4.830 4.740 0.000 0.000 0.266 126 N C 0.615 176.104 175.510 -0.035 0.000 1.196 126 N CA 0.055 53.079 53.050 -0.042 0.000 0.947 126 N CB 1.111 39.576 38.487 -0.035 0.000 1.098 126 N HN 0.645 nan 8.380 nan 0.000 0.450 127 R N 2.350 122.785 120.500 -0.108 0.000 2.113 127 R HA -0.201 4.139 4.340 0.000 0.000 0.244 127 R C 1.121 177.404 176.300 -0.030 0.000 1.142 127 R CA 1.701 57.664 56.100 -0.227 0.000 0.953 127 R CB -0.012 29.983 30.300 -0.508 0.000 0.860 127 R HN 0.617 nan 8.270 nan 0.000 0.438 128 E N 0.299 120.485 120.200 -0.023 0.000 2.274 128 E HA -0.159 4.191 4.350 0.000 0.000 0.194 128 E C 1.117 177.778 176.600 0.103 0.000 0.996 128 E CA 0.933 57.363 56.400 0.050 0.000 0.840 128 E CB -0.259 29.448 29.700 0.013 0.000 0.772 128 E HN 0.465 nan 8.360 nan 0.000 0.491 129 D N 1.207 121.646 120.400 0.066 0.000 2.183 129 D HA -0.058 4.582 4.640 0.000 0.000 0.203 129 D C 2.158 178.544 176.300 0.143 0.000 0.969 129 D CA 0.706 54.754 54.000 0.080 0.000 0.842 129 D CB 0.115 40.922 40.800 0.012 0.000 0.957 129 D HN 0.062 nan 8.370 nan 0.000 0.484 130 V N 1.701 121.703 119.914 0.147 0.000 2.307 130 V HA -0.199 3.922 4.120 0.000 0.000 0.245 130 V C 1.928 178.138 176.094 0.193 0.000 1.045 130 V CA 1.601 63.995 62.300 0.156 0.000 1.024 130 V CB -0.352 31.616 31.823 0.241 0.000 0.651 130 V HN 0.075 nan 8.190 nan 0.000 0.449 131 D N -0.978 119.591 120.400 0.282 0.000 2.123 131 D HA -0.219 4.421 4.640 0.000 0.000 0.196 131 D C 1.940 178.382 176.300 0.235 0.000 0.992 131 D CA 1.687 55.854 54.000 0.279 0.000 0.833 131 D CB -0.258 40.707 40.800 0.275 0.000 0.954 131 D HN 0.574 nan 8.370 nan 0.000 0.455 132 Y N 1.631 121.990 120.300 0.099 0.000 2.163 132 Y HA -0.142 4.408 4.550 0.001 0.000 0.288 132 Y C 2.340 178.275 175.900 0.059 0.000 1.136 132 Y CA 1.690 59.828 58.100 0.064 0.000 1.147 132 Y CB -0.427 38.046 38.460 0.021 0.000 0.987 132 Y HN -0.055 nan 8.280 nan 0.000 0.509 133 A N 0.565 123.450 122.820 0.107 0.000 1.883 133 A HA -0.192 4.128 4.320 0.000 0.000 0.217 133 A C 2.163 179.759 177.584 0.020 0.000 1.186 133 A CA 2.060 54.138 52.037 0.069 0.000 0.624 133 A CB -1.005 18.053 19.000 0.098 0.000 0.822 133 A HN 0.487 nan 8.150 nan 0.000 0.444 134 I N -0.372 120.180 120.570 -0.031 0.000 2.179 134 I HA -0.191 3.979 4.170 0.000 0.000 0.242 134 I C 2.563 178.643 176.117 -0.061 0.000 1.088 134 I CA 1.785 63.016 61.300 -0.116 0.000 1.357 134 I CB -1.281 36.684 38.000 -0.059 0.000 1.051 134 I HN 0.461 nan 8.210 nan 0.000 0.409 135 R N 1.122 121.653 120.500 0.052 0.000 2.081 135 R HA -0.175 4.165 4.340 0.000 0.000 0.235 135 R C 2.194 178.514 176.300 0.033 0.000 1.131 135 R CA 1.294 57.468 56.100 0.122 0.000 0.960 135 R CB 0.055 30.444 30.300 0.148 0.000 0.856 135 R HN 0.182 nan 8.270 nan 0.000 0.436 136 K N 0.323 120.647 120.400 -0.127 0.000 2.148 136 K HA -0.059 4.261 4.320 0.000 0.000 0.204 136 K C 1.986 178.677 176.600 0.150 0.000 1.050 136 K CA 1.232 57.454 56.287 -0.109 0.000 0.942 136 K CB -0.367 31.860 32.500 -0.456 0.000 0.724 136 K HN 0.270 nan 8.250 nan 0.000 0.446 137 A N 0.717 123.596 122.820 0.098 0.000 1.877 137 A HA -0.125 4.196 4.320 0.000 0.000 0.216 137 A C 2.154 179.621 177.584 -0.194 0.000 1.186 137 A CA 1.277 53.215 52.037 -0.164 0.000 0.620 137 A CB -0.834 17.927 19.000 -0.399 0.000 0.822 137 A HN 0.220 nan 8.150 nan 0.000 0.443 138 F N -0.295 119.542 119.950 -0.189 0.000 2.171 138 F HA -0.194 4.334 4.527 0.000 0.000 0.300 138 F C 2.682 178.501 175.800 0.031 0.000 1.090 138 F CA 1.711 59.531 58.000 -0.301 0.000 1.293 138 F CB -0.192 38.438 39.000 -0.617 0.000 1.013 138 F HN 0.319 nan 8.300 nan 0.000 0.486 139 Q N 0.287 120.224 119.800 0.229 0.000 2.124 139 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 139 Q C 2.235 178.314 176.000 0.133 0.000 0.977 139 Q CA 1.504 57.424 55.803 0.196 0.000 0.850 139 Q CB -0.125 28.679 28.738 0.111 0.000 0.901 139 Q HN 0.282 nan 8.270 nan 0.000 0.429 140 V N -0.405 119.533 119.914 0.040 0.000 2.392 140 V HA -0.276 3.845 4.120 0.000 0.000 0.249 140 V C 1.449 177.433 176.094 -0.184 0.000 1.059 140 V CA 2.030 64.259 62.300 -0.120 0.000 1.051 140 V CB -0.556 31.087 31.823 -0.299 0.000 0.658 140 V HN 0.521 nan 8.190 nan 0.000 0.455 141 W N 0.073 121.443 121.300 0.116 0.000 2.523 141 W HA -0.051 4.610 4.660 0.000 0.000 0.278 141 W C 2.796 179.424 176.519 0.182 0.000 1.236 141 W CA 0.874 58.305 57.345 0.143 0.000 1.306 141 W CB -0.478 29.068 29.460 0.143 0.000 1.101 141 W HN 0.283 nan 8.180 nan 0.000 0.577 142 S N -0.013 115.970 115.700 0.472 0.000 2.453 142 S HA -0.140 4.331 4.470 0.000 0.000 0.231 142 S C 1.531 176.197 174.600 0.109 0.000 1.005 142 S CA 0.983 59.327 58.200 0.240 0.000 0.949 142 S CB -0.580 62.750 63.200 0.217 0.000 0.774 142 S HN 0.222 nan 8.310 nan 0.000 0.510 143 N N 1.886 120.654 118.700 0.114 0.000 2.244 143 N HA -0.041 4.699 4.740 0.000 0.000 0.183 143 N C 1.551 177.087 175.510 0.044 0.000 1.016 143 N CA 1.657 54.739 53.050 0.054 0.000 0.866 143 N CB -0.171 38.334 38.487 0.031 0.000 0.980 143 N HN 0.651 nan 8.380 nan 0.000 0.430 144 V N -2.315 117.646 119.914 0.079 0.000 3.214 144 V HA 0.339 4.459 4.120 0.000 0.000 0.330 144 V C 0.459 176.612 176.094 0.098 0.000 1.403 144 V CA -0.045 62.302 62.300 0.079 0.000 1.143 144 V CB -0.216 31.660 31.823 0.088 0.000 1.098 144 V HN 0.173 nan 8.190 nan 0.000 0.463 145 T N -3.894 110.703 114.554 0.072 0.000 2.812 145 T HA 0.623 4.973 4.350 0.000 0.000 0.294 145 T C -2.812 171.830 174.700 -0.095 0.000 1.159 145 T CA -1.211 60.908 62.100 0.032 0.000 1.008 145 T CB 1.628 70.536 68.868 0.067 0.000 1.289 145 T HN -0.013 nan 8.240 nan 0.000 0.514 146 P HA 0.292 nan 4.420 nan 0.000 0.245 146 P C 0.155 177.114 177.300 -0.569 0.000 1.212 146 P CA -0.031 62.813 63.100 -0.427 0.000 0.774 146 P CB -0.069 31.221 31.700 -0.683 0.000 0.999 147 L N 0.063 121.011 121.223 -0.458 0.000 2.467 147 L HA 0.175 4.515 4.340 0.000 0.000 0.270 147 L C 0.712 177.174 176.870 -0.679 0.000 1.205 147 L CA 0.353 54.843 54.840 -0.583 0.000 0.828 147 L CB 0.165 41.837 42.059 -0.646 0.000 1.101 147 L HN -0.124 nan 8.230 nan 0.000 0.479 148 K N 2.267 122.110 120.400 -0.929 0.000 2.513 148 K HA 0.538 4.858 4.320 0.000 0.000 0.251 148 K C -1.612 174.464 176.600 -0.873 0.000 0.939 148 K CA -0.553 55.261 56.287 -0.789 0.000 0.793 148 K CB 2.212 34.235 32.500 -0.795 0.000 1.241 148 K HN 0.134 nan 8.250 nan 0.000 0.431 149 F N 0.534 120.381 119.950 -0.171 0.000 2.480 149 F HA 0.467 4.995 4.527 0.000 0.000 0.329 149 F C 0.232 175.976 175.800 -0.093 0.000 1.091 149 F CA -0.655 57.238 58.000 -0.180 0.000 0.972 149 F CB 2.291 41.106 39.000 -0.308 0.000 1.150 149 F HN 0.248 nan 8.300 nan 0.000 0.467 150 S N 1.904 117.624 115.700 0.034 0.000 2.557 150 S HA 0.366 4.836 4.470 0.000 0.000 0.291 150 S C -0.823 173.502 174.600 -0.457 0.000 1.116 150 S CA -1.008 57.130 58.200 -0.104 0.000 0.992 150 S CB 1.793 64.960 63.200 -0.056 0.000 1.028 150 S HN 0.554 nan 8.310 nan 0.000 0.484 151 K N 3.522 123.551 120.400 -0.617 0.000 2.205 151 K HA 0.574 4.895 4.320 0.000 0.000 0.279 151 K C -0.631 175.725 176.600 -0.406 0.000 1.027 151 K CA -0.451 55.277 56.287 -0.931 0.000 0.932 151 K CB 0.341 32.460 32.500 -0.635 0.000 1.032 151 K HN 0.727 nan 8.250 nan 0.000 0.466 152 I N 1.155 121.525 120.570 -0.333 0.000 2.647 152 I HA 0.358 4.529 4.170 0.000 0.000 0.295 152 I C -0.117 175.946 176.117 -0.091 0.000 1.078 152 I CA -0.988 60.218 61.300 -0.157 0.000 1.048 152 I CB 2.176 40.104 38.000 -0.119 0.000 1.239 152 I HN 0.523 nan 8.210 nan 0.000 0.421 153 N N 2.343 121.019 118.700 -0.039 0.000 2.409 153 N HA 0.039 4.780 4.740 0.000 0.000 0.174 153 N C 0.482 175.999 175.510 0.013 0.000 1.037 153 N CA 0.911 53.964 53.050 0.005 0.000 0.898 153 N CB 0.245 38.744 38.487 0.020 0.000 1.010 153 N HN 0.891 nan 8.380 nan 0.000 0.445 154 T N -2.633 111.920 114.554 -0.001 0.000 2.907 154 T HA 0.719 5.069 4.350 0.000 0.000 0.290 154 T C 0.466 175.165 174.700 -0.001 0.000 1.066 154 T CA -0.319 61.784 62.100 0.006 0.000 1.012 154 T CB 2.520 71.392 68.868 0.007 0.000 1.184 154 T HN 0.322 nan 8.240 nan 0.000 0.522 155 G N 0.645 109.448 108.800 0.006 0.000 2.795 155 G HA2 -0.023 3.938 3.960 0.000 0.000 0.664 155 G HA3 -0.023 3.938 3.960 0.000 0.000 0.664 155 G C -0.437 174.468 174.900 0.009 0.000 1.381 155 G CA -0.361 44.742 45.100 0.004 0.000 0.853 155 G HN 1.006 nan 8.290 nan 0.000 0.545 156 M N 0.947 120.554 119.600 0.012 0.000 2.235 156 M HA 0.593 5.073 4.480 0.000 0.000 0.351 156 M C 0.649 176.957 176.300 0.014 0.000 1.178 156 M CA 0.183 55.496 55.300 0.022 0.000 1.143 156 M CB 0.812 33.431 32.600 0.030 0.000 1.530 156 M HN 1.582 nan 8.290 nan 0.000 0.461 157 A N 3.630 126.462 122.820 0.021 0.000 2.346 157 A HA 0.438 4.758 4.320 0.000 0.000 0.313 157 A C 0.363 177.958 177.584 0.018 0.000 1.140 157 A CA -0.667 51.369 52.037 -0.001 0.000 0.826 157 A CB 0.846 19.841 19.000 -0.009 0.000 1.332 157 A HN 0.871 nan 8.150 nan 0.000 0.457 158 D N -0.171 120.199 120.400 -0.050 0.000 2.117 158 D HA -0.016 4.625 4.640 0.000 0.000 0.198 158 D C 0.191 176.505 176.300 0.024 0.000 0.982 158 D CA 1.735 55.667 54.000 -0.112 0.000 0.828 158 D CB 0.039 40.499 40.800 -0.567 0.000 0.967 158 D HN 0.475 nan 8.370 nan 0.000 0.464 159 I N 1.467 122.058 120.570 0.035 0.000 2.382 159 I HA 0.168 4.339 4.170 0.000 0.000 0.286 159 I C -0.758 175.482 176.117 0.205 0.000 1.002 159 I CA -0.831 60.575 61.300 0.175 0.000 1.135 159 I CB 2.182 40.316 38.000 0.223 0.000 1.288 159 I HN -0.190 nan 8.210 nan 0.000 0.448 160 L N 8.391 129.732 121.223 0.196 0.000 2.257 160 L HA 0.431 4.772 4.340 0.000 0.000 0.290 160 L C -0.392 176.597 176.870 0.199 0.000 1.044 160 L CA -0.251 54.698 54.840 0.181 0.000 0.810 160 L CB 1.341 43.496 42.059 0.159 0.000 1.193 160 L HN 0.286 nan 8.230 nan 0.000 0.425 161 V N 6.364 126.382 119.914 0.174 0.000 2.406 161 V HA 0.443 4.563 4.120 0.000 0.000 0.272 161 V C -0.119 176.002 176.094 0.045 0.000 1.043 161 V CA -0.389 61.984 62.300 0.123 0.000 0.915 161 V CB 1.326 33.195 31.823 0.076 0.000 0.988 161 V HN 0.535 nan 8.190 nan 0.000 0.466 162 V N 5.406 125.345 119.914 0.042 0.000 2.735 162 V HA 0.554 4.674 4.120 0.000 0.000 0.310 162 V C -0.778 175.200 176.094 -0.192 0.000 1.061 162 V CA -0.751 61.530 62.300 -0.031 0.000 0.913 162 V CB 2.077 33.877 31.823 -0.039 0.000 1.005 162 V HN 0.627 nan 8.190 nan 0.000 0.428 163 F N 2.420 122.374 119.950 0.007 0.000 2.427 163 F HA 0.846 5.373 4.527 0.001 0.000 0.346 163 F C 0.444 176.252 175.800 0.013 0.000 1.120 163 F CA -0.137 57.870 58.000 0.012 0.000 1.033 163 F CB 1.914 40.892 39.000 -0.038 0.000 1.126 163 F HN 0.700 nan 8.300 nan 0.000 0.462 164 A N 3.908 126.840 122.820 0.186 0.000 2.610 164 A HA 0.894 5.214 4.320 0.000 0.000 0.291 164 A C -1.297 176.445 177.584 0.263 0.000 1.086 164 A CA -1.106 51.009 52.037 0.129 0.000 0.677 164 A CB 1.887 20.809 19.000 -0.131 0.000 1.278 164 A HN 0.816 nan 8.150 nan 0.000 0.414 165 R N 0.431 121.092 120.500 0.268 0.000 2.854 165 R HA 0.820 5.160 4.340 0.000 0.000 0.271 165 R C 0.636 177.159 176.300 0.370 0.000 0.994 165 R CA -0.161 56.139 56.100 0.333 0.000 0.945 165 R CB 1.063 31.491 30.300 0.214 0.000 1.194 165 R HN 2.447 nan 8.270 nan 0.000 0.476 166 G N 1.049 110.089 108.800 0.399 0.000 2.594 166 G HA2 -0.262 3.698 3.960 0.000 0.000 0.297 166 G HA3 -0.262 3.698 3.960 0.000 0.000 0.297 166 G C -0.135 174.965 174.900 0.334 0.000 1.273 166 G CA 0.057 45.347 45.100 0.317 0.000 0.974 166 G HN 1.085 nan 8.290 nan 0.000 0.552 167 A N 0.990 123.928 122.820 0.197 0.000 2.404 167 A HA 0.579 4.899 4.320 0.000 0.000 0.273 167 A C 0.810 178.471 177.584 0.128 0.000 1.144 167 A CA 0.879 52.971 52.037 0.092 0.000 0.806 167 A CB -0.128 18.908 19.000 0.060 0.000 1.080 167 A HN 1.576 nan 8.150 nan 0.000 0.509 168 H N 2.050 121.138 119.070 0.029 0.000 2.649 168 H HA 0.386 4.943 4.556 0.000 0.000 0.258 168 H C 0.911 176.231 175.328 -0.014 0.000 1.165 168 H CA 0.259 56.310 56.048 0.004 0.000 1.006 168 H CB -0.236 29.502 29.762 -0.040 0.000 1.743 168 H HN 1.320 nan 8.280 nan 0.000 0.609 169 G N 2.541 111.264 108.800 -0.129 0.000 2.234 169 G HA2 -0.338 3.623 3.960 0.000 0.000 0.235 169 G HA3 -0.338 3.623 3.960 0.000 0.000 0.235 169 G C 0.603 175.308 174.900 -0.326 0.000 0.997 169 G CA 0.387 45.398 45.100 -0.148 0.000 0.623 169 G HN 0.554 nan 8.290 nan 0.000 0.514 170 D N -0.261 119.961 120.400 -0.297 0.000 2.342 170 D HA 0.344 4.984 4.640 0.000 0.000 0.221 170 D C 1.290 177.418 176.300 -0.286 0.000 1.101 170 D CA -0.190 53.640 54.000 -0.284 0.000 0.837 170 D CB -0.780 40.058 40.800 0.064 0.000 0.938 170 D HN 0.723 nan 8.370 nan 0.000 0.508 171 F N -0.129 119.631 119.950 -0.317 0.000 2.953 171 F HA -0.254 4.273 4.527 0.000 0.000 0.292 171 F C -0.113 175.343 175.800 -0.573 0.000 0.747 171 F CA 0.163 57.922 58.000 -0.402 0.000 1.222 171 F CB -1.543 37.219 39.000 -0.396 0.000 1.457 171 F HN 0.354 nan 8.300 nan 0.000 0.383 172 H N 0.020 119.090 119.070 0.000 0.000 2.379 172 H HA 0.559 5.115 4.556 0.001 0.000 0.229 172 H C 0.382 175.663 175.328 -0.080 0.000 1.423 172 H CA 0.205 56.222 56.048 -0.050 0.000 1.375 172 H CB 0.253 29.901 29.762 -0.190 0.000 1.592 172 H HN 0.251 nan 8.280 nan 0.000 0.507 173 A N 1.324 124.142 122.820 -0.004 0.000 2.555 173 A HA 0.173 4.493 4.320 0.000 0.000 0.233 173 A C -0.134 177.544 177.584 0.158 0.000 1.060 173 A CA 0.214 52.259 52.037 0.013 0.000 0.759 173 A CB 0.050 19.086 19.000 0.060 0.000 0.995 173 A HN 0.270 nan 8.150 nan 0.000 0.506 174 F N 0.260 120.411 119.950 0.334 0.000 2.378 174 F HA 0.300 4.827 4.527 0.000 0.000 0.319 174 F C 1.188 177.084 175.800 0.160 0.000 1.155 174 F CA -0.355 57.790 58.000 0.242 0.000 1.157 174 F CB 1.011 40.134 39.000 0.204 0.000 1.252 174 F HN 0.662 nan 8.300 nan 0.000 0.550 175 D N -0.824 119.791 120.400 0.359 0.000 2.501 175 D HA 0.375 5.016 4.640 0.000 0.000 0.226 175 D C 0.783 177.161 176.300 0.131 0.000 1.198 175 D CA 0.224 54.343 54.000 0.199 0.000 0.830 175 D CB -0.075 40.819 40.800 0.157 0.000 1.014 175 D HN 0.753 nan 8.370 nan 0.000 0.496 176 G N 0.772 109.653 108.800 0.135 0.000 2.725 176 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 176 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 176 G C -0.473 174.438 174.900 0.020 0.000 1.357 176 G CA -0.538 44.606 45.100 0.074 0.000 0.866 176 G HN 0.487 nan 8.290 nan 0.000 0.548 177 K N 0.756 121.152 120.400 -0.006 0.000 2.489 177 K HA 0.469 4.789 4.320 0.000 0.000 0.278 177 K C 1.167 177.736 176.600 -0.053 0.000 1.000 177 K CA 1.439 57.696 56.287 -0.050 0.000 1.012 177 K CB -0.195 32.275 32.500 -0.050 0.000 0.903 177 K HN 2.539 nan 8.250 nan 0.000 0.485 178 G N 2.207 110.951 108.800 -0.093 0.000 2.725 178 G HA2 0.072 4.032 3.960 0.000 0.000 0.220 178 G HA3 0.072 4.032 3.960 0.000 0.000 0.220 178 G C 0.461 175.332 174.900 -0.048 0.000 1.357 178 G CA -0.438 44.614 45.100 -0.079 0.000 0.866 178 G HN 1.372 nan 8.290 nan 0.000 0.548 179 G N -0.827 107.956 108.800 -0.027 0.000 2.583 179 G HA2 -0.105 3.856 3.960 0.000 0.000 0.292 179 G HA3 -0.105 3.856 3.960 0.000 0.000 0.292 179 G C 0.689 175.592 174.900 0.005 0.000 1.203 179 G CA 0.645 45.748 45.100 0.005 0.000 0.987 179 G HN 1.802 nan 8.290 nan 0.000 0.554 180 I N 2.102 122.706 120.570 0.057 0.000 2.598 180 I HA 0.119 4.289 4.170 0.000 0.000 0.284 180 I C 1.677 177.792 176.117 -0.004 0.000 1.140 180 I CA 0.081 61.433 61.300 0.086 0.000 1.420 180 I CB 0.655 38.791 38.000 0.227 0.000 1.387 180 I HN 0.419 nan 8.210 nan 0.000 0.553 181 L N 6.430 127.636 121.223 -0.029 0.000 2.357 181 L HA 0.407 4.747 4.340 0.000 0.000 0.211 181 L C 0.817 177.661 176.870 -0.044 0.000 1.075 181 L CA 0.253 55.053 54.840 -0.067 0.000 0.830 181 L CB -0.178 41.852 42.059 -0.049 0.000 0.996 181 L HN 0.796 nan 8.230 nan 0.000 0.467 182 A N -1.102 121.700 122.820 -0.030 0.000 2.483 182 A HA 0.617 4.937 4.320 0.000 0.000 0.294 182 A C -1.560 176.034 177.584 0.016 0.000 1.077 182 A CA -0.534 51.418 52.037 -0.141 0.000 0.633 182 A CB 0.910 19.683 19.000 -0.379 0.000 1.318 182 A HN 0.318 nan 8.150 nan 0.000 0.455 183 H N -1.759 117.299 119.070 -0.021 0.000 2.987 183 H HA 0.820 5.377 4.556 0.000 0.000 0.316 183 H C -0.878 174.261 175.328 -0.315 0.000 1.380 183 H CA -0.595 55.357 56.048 -0.160 0.000 1.160 183 H CB 1.151 30.802 29.762 -0.186 0.000 1.865 183 H HN 2.044 nan 8.280 nan 0.000 0.521 184 A N 1.225 123.912 122.820 -0.221 0.000 2.606 184 A HA 0.600 4.920 4.320 0.000 0.000 0.293 184 A C -2.044 175.259 177.584 -0.469 0.000 1.082 184 A CA -0.778 51.120 52.037 -0.233 0.000 0.685 184 A CB 1.583 20.533 19.000 -0.082 0.000 1.284 184 A HN 0.371 nan 8.150 nan 0.000 0.408 185 F N 0.702 120.551 119.950 -0.168 0.000 2.432 185 F HA 0.616 5.143 4.527 0.000 0.000 0.329 185 F C 1.342 177.086 175.800 -0.093 0.000 1.076 185 F CA 0.209 58.113 58.000 -0.161 0.000 1.018 185 F CB 1.488 40.402 39.000 -0.143 0.000 1.201 185 F HN 0.794 nan 8.300 nan 0.000 0.489 186 G N 0.778 109.597 108.800 0.031 0.000 2.653 186 G HA2 0.389 4.349 3.960 0.000 0.000 0.265 186 G HA3 0.389 4.349 3.960 0.000 0.000 0.265 186 G C -2.769 172.045 174.900 -0.144 0.000 1.237 186 G CA -1.408 43.664 45.100 -0.047 0.000 0.946 186 G HN 0.335 nan 8.290 nan 0.000 0.522 187 P HA 0.359 nan 4.420 nan 0.000 0.265 187 P C 0.461 177.359 177.300 -0.670 0.000 1.187 187 P CA 1.087 63.560 63.100 -1.046 0.000 0.766 187 P CB 0.982 31.923 31.700 -1.265 0.000 0.820 188 G N 0.752 109.129 108.800 -0.704 0.000 2.337 188 G HA2 0.327 4.287 3.960 0.000 0.000 0.298 188 G HA3 0.327 4.287 3.960 0.000 0.000 0.298 188 G C -0.856 173.991 174.900 -0.088 0.000 1.335 188 G CA -0.544 44.381 45.100 -0.290 0.000 0.875 188 G HN 0.461 nan 8.290 nan 0.000 0.579 189 S N -0.431 115.250 115.700 -0.032 0.000 2.617 189 S HA 0.697 5.167 4.470 0.000 0.000 0.259 189 S C 1.651 176.257 174.600 0.010 0.000 1.301 189 S CA 0.954 59.172 58.200 0.029 0.000 0.984 189 S CB 0.781 63.987 63.200 0.009 0.000 0.954 189 S HN 2.755 nan 8.310 nan 0.000 0.572 190 G N 1.496 110.309 108.800 0.021 0.000 2.651 190 G HA2 -0.363 3.597 3.960 0.000 0.000 0.315 190 G HA3 -0.363 3.597 3.960 0.000 0.000 0.315 190 G C 0.804 175.694 174.900 -0.017 0.000 1.258 190 G CA 0.563 45.655 45.100 -0.013 0.000 1.002 190 G HN 1.530 nan 8.290 nan 0.000 0.551 191 I N 0.959 121.458 120.570 -0.119 0.000 2.850 191 I HA 0.266 4.437 4.170 0.000 0.000 0.266 191 I C 1.673 177.709 176.117 -0.135 0.000 1.257 191 I CA 0.753 61.933 61.300 -0.201 0.000 1.465 191 I CB -1.350 36.330 38.000 -0.533 0.000 1.091 191 I HN 0.760 nan 8.210 nan 0.000 0.467 192 G N 1.365 110.130 108.800 -0.059 0.000 2.287 192 G HA2 0.269 4.229 3.960 0.000 0.000 0.235 192 G HA3 0.269 4.229 3.960 0.000 0.000 0.235 192 G C 1.121 176.158 174.900 0.227 0.000 1.258 192 G CA 0.308 45.426 45.100 0.031 0.000 0.884 192 G HN 0.804 nan 8.290 nan 0.000 0.518 193 G N 2.129 111.099 108.800 0.283 0.000 2.284 193 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 193 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 193 G C 0.319 175.419 174.900 0.333 0.000 0.997 193 G CA 0.542 45.940 45.100 0.496 0.000 0.621 193 G HN 0.845 nan 8.290 nan 0.000 0.534 194 D N 1.240 121.792 120.400 0.252 0.000 2.424 194 D HA 0.551 5.191 4.640 0.000 0.000 0.244 194 D C 0.512 176.865 176.300 0.088 0.000 1.134 194 D CA 1.139 55.250 54.000 0.184 0.000 0.881 194 D CB 1.258 42.154 40.800 0.161 0.000 1.191 194 D HN 0.835 nan 8.370 nan 0.000 0.445 195 A N 3.088 125.949 122.820 0.067 0.000 2.304 195 A HA 0.430 4.751 4.320 0.000 0.000 0.314 195 A C -0.851 176.705 177.584 -0.046 0.000 1.187 195 A CA -0.648 51.338 52.037 -0.085 0.000 0.810 195 A CB 0.445 19.390 19.000 -0.092 0.000 1.183 195 A HN 0.670 nan 8.150 nan 0.000 0.487 196 H N 1.132 120.069 119.070 -0.221 0.000 2.459 196 H HA 0.506 5.062 4.556 0.001 0.000 0.332 196 H C -1.491 173.517 175.328 -0.534 0.000 1.094 196 H CA -0.443 55.465 56.048 -0.233 0.000 1.224 196 H CB 1.613 31.350 29.762 -0.041 0.000 1.449 196 H HN 0.593 nan 8.280 nan 0.000 0.484 197 F N 1.359 121.163 119.950 -0.244 0.000 2.444 197 F HA 0.071 4.599 4.527 0.000 0.000 0.342 197 F C 0.443 176.074 175.800 -0.282 0.000 1.121 197 F CA -0.957 56.785 58.000 -0.432 0.000 0.997 197 F CB 1.189 39.519 39.000 -1.117 0.000 1.130 197 F HN 0.533 nan 8.300 nan 0.000 0.454 198 D N 2.903 123.026 120.400 -0.462 0.000 2.363 198 D HA -0.052 4.588 4.640 0.000 0.000 0.263 198 D C 1.155 177.571 176.300 0.194 0.000 1.258 198 D CA 0.405 53.976 54.000 -0.716 0.000 0.907 198 D CB 0.802 40.952 40.800 -1.083 0.000 1.107 198 D HN 0.597 nan 8.370 nan 0.000 0.495 199 E N 2.651 123.014 120.200 0.271 0.000 2.265 199 E HA -0.163 4.187 4.350 0.000 0.000 0.196 199 E C 0.797 177.534 176.600 0.228 0.000 0.996 199 E CA 0.985 57.622 56.400 0.395 0.000 0.832 199 E CB 0.125 29.997 29.700 0.288 0.000 0.756 199 E HN 0.420 nan 8.360 nan 0.000 0.491 200 D N 0.477 120.944 120.400 0.111 0.000 2.350 200 D HA -0.076 4.565 4.640 0.000 0.000 0.216 200 D C 0.100 176.376 176.300 -0.039 0.000 0.968 200 D CA 0.577 54.604 54.000 0.045 0.000 0.894 200 D CB 0.032 40.853 40.800 0.036 0.000 0.909 200 D HN 0.216 nan 8.370 nan 0.000 0.520 201 E N -0.263 119.854 120.200 -0.138 0.000 2.345 201 E HA 0.143 4.494 4.350 0.000 0.000 0.259 201 E C -0.393 175.949 176.600 -0.429 0.000 1.117 201 E CA -0.584 55.567 56.400 -0.414 0.000 0.913 201 E CB 0.620 29.793 29.700 -0.879 0.000 1.057 201 E HN -0.047 nan 8.360 nan 0.000 0.432 202 F N 1.771 121.370 119.950 -0.584 0.000 2.308 202 F HA 0.271 4.798 4.527 0.001 0.000 0.370 202 F C -0.966 174.545 175.800 -0.482 0.000 1.100 202 F CA -1.189 56.578 58.000 -0.389 0.000 1.108 202 F CB 0.272 39.139 39.000 -0.223 0.000 1.293 202 F HN 0.289 nan 8.300 nan 0.000 0.478 203 W N 5.144 126.190 121.300 -0.423 0.000 2.266 203 W HA 0.466 5.126 4.660 0.000 0.000 0.317 203 W C 0.248 176.456 176.519 -0.519 0.000 1.310 203 W CA -0.267 56.871 57.345 -0.345 0.000 1.207 203 W CB 1.103 30.444 29.460 -0.199 0.000 1.199 203 W HN 0.595 nan 8.180 nan 0.000 0.544 204 T N -2.271 112.226 114.554 -0.096 0.000 2.883 204 T HA 0.349 4.700 4.350 0.000 0.000 0.296 204 T C 0.809 175.492 174.700 -0.028 0.000 1.117 204 T CA -0.315 61.711 62.100 -0.122 0.000 1.006 204 T CB 1.487 70.308 68.868 -0.078 0.000 1.191 204 T HN 0.439 nan 8.240 nan 0.000 0.508 205 T N -1.913 112.567 114.554 -0.123 0.000 3.055 205 T HA 0.135 4.485 4.350 0.000 0.000 0.265 205 T C 0.703 175.081 174.700 -0.537 0.000 1.111 205 T CA 0.644 62.563 62.100 -0.302 0.000 1.118 205 T CB -0.432 68.174 68.868 -0.435 0.000 0.909 205 T HN 0.750 nan 8.240 nan 0.000 0.501 206 H N 0.669 119.800 119.070 0.100 0.000 4.163 206 H HA 0.432 4.988 4.556 0.000 0.000 0.404 206 H C 1.614 176.821 175.328 -0.203 0.000 1.538 206 H CA 0.062 56.150 56.048 0.067 0.000 1.059 206 H CB 0.433 30.203 29.762 0.013 0.000 1.175 206 H HN 0.244 nan 8.280 nan 0.000 0.763 207 S N -0.114 115.302 115.700 -0.474 0.000 2.555 207 S HA 0.070 4.540 4.470 0.000 0.000 0.230 207 S C 1.147 175.616 174.600 -0.219 0.000 0.978 207 S CA 0.219 57.970 58.200 -0.749 0.000 0.934 207 S CB -0.661 62.003 63.200 -0.893 0.000 0.766 207 S HN 0.656 nan 8.310 nan 0.000 0.533 208 G N 0.606 109.369 108.800 -0.061 0.000 2.527 208 G HA2 0.477 4.437 3.960 0.000 0.000 0.248 208 G HA3 0.477 4.437 3.960 0.000 0.000 0.248 208 G C 0.883 175.825 174.900 0.069 0.000 1.231 208 G CA -0.181 44.942 45.100 0.038 0.000 0.838 208 G HN 0.871 nan 8.290 nan 0.000 0.570 209 G N 0.620 109.482 108.800 0.104 0.000 2.632 209 G HA2 -0.209 3.751 3.960 0.000 0.000 0.322 209 G HA3 -0.209 3.751 3.960 0.000 0.000 0.322 209 G C 0.352 175.201 174.900 -0.085 0.000 1.326 209 G CA 0.753 45.891 45.100 0.063 0.000 0.986 209 G HN 1.319 nan 8.290 nan 0.000 0.541 210 T N 0.911 115.318 114.554 -0.244 0.000 2.758 210 T HA 0.473 4.823 4.350 0.000 0.000 0.285 210 T C 0.256 174.963 174.700 0.012 0.000 0.981 210 T CA -0.106 61.792 62.100 -0.336 0.000 0.965 210 T CB 1.360 69.741 68.868 -0.812 0.000 0.927 210 T HN 0.738 nan 8.240 nan 0.000 0.448 211 N N 2.539 121.432 118.700 0.321 0.000 2.431 211 N HA 0.074 4.815 4.740 0.000 0.000 0.265 211 N C 1.033 176.817 175.510 0.457 0.000 1.184 211 N CA -0.361 52.938 53.050 0.416 0.000 0.943 211 N CB 0.495 39.332 38.487 0.584 0.000 1.080 211 N HN 0.466 nan 8.380 nan 0.000 0.477 212 L N 5.631 127.086 121.223 0.387 0.000 2.056 212 L HA 0.022 4.362 4.340 0.000 0.000 0.207 212 L C 1.616 178.525 176.870 0.066 0.000 1.078 212 L CA 1.649 56.614 54.840 0.208 0.000 0.749 212 L CB -0.973 41.096 42.059 0.018 0.000 0.901 212 L HN 0.769 nan 8.230 nan 0.000 0.433 213 F N -0.310 119.627 119.950 -0.021 0.000 2.069 213 F HA -0.282 4.245 4.527 0.000 0.000 0.298 213 F C 2.069 177.784 175.800 -0.141 0.000 1.113 213 F CA 2.105 60.038 58.000 -0.112 0.000 1.214 213 F CB -0.307 38.627 39.000 -0.111 0.000 0.978 213 F HN 0.056 nan 8.300 nan 0.000 0.474 214 L N -0.097 120.924 121.223 -0.337 0.000 2.012 214 L HA -0.244 4.096 4.340 0.000 0.000 0.210 214 L C 2.406 179.149 176.870 -0.212 0.000 1.073 214 L CA 1.915 56.441 54.840 -0.524 0.000 0.748 214 L CB -1.316 40.603 42.059 -0.233 0.000 0.891 214 L HN 0.221 nan 8.230 nan 0.000 0.431 215 T N -0.065 114.563 114.554 0.122 0.000 2.746 215 T HA -0.173 4.178 4.350 0.000 0.000 0.267 215 T C 2.036 176.875 174.700 0.231 0.000 1.039 215 T CA 1.298 63.573 62.100 0.292 0.000 1.142 215 T CB -0.295 68.914 68.868 0.568 0.000 0.866 215 T HN 0.450 nan 8.240 nan 0.000 0.444 216 A N 1.104 123.972 122.820 0.080 0.000 1.902 216 A HA -0.056 4.264 4.320 0.000 0.000 0.217 216 A C 2.597 180.099 177.584 -0.137 0.000 1.181 216 A CA 1.361 53.410 52.037 0.021 0.000 0.623 216 A CB -1.087 17.777 19.000 -0.227 0.000 0.818 216 A HN 0.353 nan 8.150 nan 0.000 0.443 217 V N -0.408 119.319 119.914 -0.312 0.000 2.332 217 V HA -0.325 3.795 4.120 0.000 0.000 0.248 217 V C 2.439 178.616 176.094 0.139 0.000 1.055 217 V CA 2.619 64.787 62.300 -0.220 0.000 1.038 217 V CB -1.026 30.434 31.823 -0.606 0.000 0.651 217 V HN 0.871 nan 8.190 nan 0.000 0.450 218 H N 0.266 119.329 119.070 -0.012 0.000 2.270 218 H HA -0.134 4.422 4.556 0.001 0.000 0.299 218 H C 2.369 177.686 175.328 -0.019 0.000 1.077 218 H CA 1.977 58.053 56.048 0.047 0.000 1.294 218 H CB 0.091 29.898 29.762 0.074 0.000 1.371 218 H HN 0.310 nan 8.280 nan 0.000 0.491 219 E N 0.561 120.855 120.200 0.157 0.000 2.077 219 E HA -0.150 4.200 4.350 0.000 0.000 0.193 219 E C 2.541 179.097 176.600 -0.073 0.000 0.989 219 E CA 1.168 57.611 56.400 0.071 0.000 0.800 219 E CB -0.287 29.370 29.700 -0.073 0.000 0.746 219 E HN 0.629 nan 8.360 nan 0.000 0.452 220 I N 0.877 121.357 120.570 -0.150 0.000 2.361 220 I HA -0.185 3.985 4.170 0.000 0.000 0.251 220 I C 2.402 178.283 176.117 -0.392 0.000 1.133 220 I CA 1.087 62.214 61.300 -0.289 0.000 1.413 220 I CB -0.544 37.151 38.000 -0.508 0.000 1.073 220 I HN 0.108 nan 8.210 nan 0.000 0.424 221 G N 0.294 108.843 108.800 -0.418 0.000 2.446 221 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 221 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 221 G C 1.515 176.131 174.900 -0.473 0.000 1.168 221 G CA 0.725 45.399 45.100 -0.710 0.000 0.771 221 G HN 0.358 nan 8.290 nan 0.000 0.551 222 H N 0.843 119.742 119.070 -0.285 0.000 2.321 222 H HA -0.012 4.544 4.556 0.001 0.000 0.300 222 H C 3.056 178.305 175.328 -0.133 0.000 1.087 222 H CA 1.429 57.339 56.048 -0.230 0.000 1.319 222 H CB -0.516 29.103 29.762 -0.239 0.000 1.379 222 H HN 0.286 nan 8.280 nan 0.000 0.501 223 S N 0.656 116.386 115.700 0.050 0.000 2.402 223 S HA -0.093 4.378 4.470 0.000 0.000 0.233 223 S C 2.171 176.961 174.600 0.317 0.000 1.030 223 S CA 0.773 59.078 58.200 0.176 0.000 1.003 223 S CB -0.192 63.113 63.200 0.174 0.000 0.813 223 S HN 0.296 nan 8.310 nan 0.000 0.477 224 L N 0.123 121.432 121.223 0.143 0.000 2.592 224 L HA 0.269 4.609 4.340 0.000 0.000 0.227 224 L C 1.605 178.598 176.870 0.205 0.000 1.127 224 L CA 0.405 55.414 54.840 0.282 0.000 0.884 224 L CB -0.174 41.902 42.059 0.029 0.000 1.065 224 L HN 0.502 nan 8.230 nan 0.000 0.457 225 G N 0.172 108.990 108.800 0.030 0.000 2.168 225 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 225 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 225 G C 0.009 174.869 174.900 -0.066 0.000 0.997 225 G CA -0.601 44.479 45.100 -0.034 0.000 0.658 225 G HN 0.131 nan 8.290 nan 0.000 0.513 226 L N 1.245 122.399 121.223 -0.114 0.000 2.312 226 L HA 0.653 4.993 4.340 0.000 0.000 0.281 226 L C 1.353 178.163 176.870 -0.100 0.000 1.070 226 L CA -0.154 54.604 54.840 -0.137 0.000 0.805 226 L CB 1.285 43.199 42.059 -0.241 0.000 1.174 226 L HN 0.207 nan 8.230 nan 0.000 0.434 227 G N 0.720 109.485 108.800 -0.059 0.000 2.532 227 G HA2 0.302 4.262 3.960 0.000 0.000 0.291 227 G HA3 0.302 4.262 3.960 0.000 0.000 0.291 227 G C -0.651 174.244 174.900 -0.009 0.000 1.349 227 G CA -0.539 44.539 45.100 -0.036 0.000 1.038 227 G HN 0.633 nan 8.290 nan 0.000 0.518 228 H N -0.943 118.179 119.070 0.087 0.000 2.652 228 H HA 0.369 4.925 4.556 0.000 0.000 0.349 228 H C 0.414 175.780 175.328 0.062 0.000 1.099 228 H CA 0.089 56.179 56.048 0.070 0.000 1.417 228 H CB 1.250 31.061 29.762 0.082 0.000 1.457 228 H HN 0.394 nan 8.280 nan 0.000 0.568 229 S N 0.638 116.485 115.700 0.246 0.000 2.617 229 S HA 0.111 4.582 4.470 0.000 0.000 0.283 229 S C 0.975 175.742 174.600 0.279 0.000 1.189 229 S CA -0.422 57.909 58.200 0.218 0.000 1.036 229 S CB 0.895 64.226 63.200 0.219 0.000 1.014 229 S HN 0.740 nan 8.310 nan 0.000 0.522 230 S N 1.527 117.375 115.700 0.246 0.000 2.556 230 S HA 0.160 4.631 4.470 0.000 0.000 0.216 230 S C 0.004 174.804 174.600 0.333 0.000 0.970 230 S CA -0.353 58.027 58.200 0.299 0.000 0.912 230 S CB -0.161 63.142 63.200 0.171 0.000 0.790 230 S HN 0.714 nan 8.310 nan 0.000 0.504 231 D N 2.739 123.276 120.400 0.228 0.000 2.313 231 D HA 0.350 4.990 4.640 0.000 0.000 0.239 231 D C -2.029 174.115 176.300 -0.260 0.000 1.142 231 D CA -2.383 51.625 54.000 0.014 0.000 0.847 231 D CB 1.698 42.509 40.800 0.018 0.000 1.082 231 D HN -0.042 nan 8.370 nan 0.000 0.480 232 P HA -0.116 nan 4.420 nan 0.000 0.222 232 P C 0.466 177.402 177.300 -0.606 0.000 1.142 232 P CA 1.019 63.345 63.100 -1.290 0.000 0.788 232 P CB 0.378 31.611 31.700 -0.778 0.000 0.767 233 K N -1.225 118.991 120.400 -0.307 0.000 2.356 233 K HA 0.235 4.555 4.320 0.000 0.000 0.195 233 K C 0.917 177.472 176.600 -0.075 0.000 1.037 233 K CA 0.031 56.221 56.287 -0.163 0.000 1.014 233 K CB -0.400 32.025 32.500 -0.125 0.000 0.815 233 K HN 0.012 nan 8.250 nan 0.000 0.507 234 A N 0.497 123.306 122.820 -0.018 0.000 2.407 234 A HA 0.123 4.444 4.320 0.000 0.000 0.248 234 A C 1.270 178.965 177.584 0.186 0.000 1.082 234 A CA -0.250 51.842 52.037 0.091 0.000 0.785 234 A CB 0.656 19.743 19.000 0.145 0.000 1.020 234 A HN 0.058 nan 8.150 nan 0.000 0.489 235 V N 2.606 122.645 119.914 0.209 0.000 2.970 235 V HA -0.103 4.017 4.120 0.000 0.000 0.260 235 V C 1.418 177.735 176.094 0.372 0.000 1.100 235 V CA 1.646 64.124 62.300 0.296 0.000 1.122 235 V CB -0.457 31.559 31.823 0.323 0.000 0.721 235 V HN 0.775 nan 8.190 nan 0.000 0.483 236 M N -0.543 119.226 119.600 0.282 0.000 2.561 236 M HA 0.206 4.687 4.480 0.000 0.000 0.238 236 M C 0.502 177.007 176.300 0.341 0.000 1.131 236 M CA -0.486 54.923 55.300 0.182 0.000 1.046 236 M CB -1.129 31.517 32.600 0.077 0.000 1.532 236 M HN 0.344 nan 8.290 nan 0.000 0.497 237 F N 3.991 124.049 119.950 0.181 0.000 2.518 237 F HA 0.156 4.683 4.527 0.001 0.000 0.359 237 F C -1.174 174.662 175.800 0.061 0.000 1.118 237 F CA -1.804 56.253 58.000 0.094 0.000 1.287 237 F CB 0.577 39.611 39.000 0.057 0.000 1.132 237 F HN 0.013 nan 8.300 nan 0.000 0.587 238 P HA -0.102 nan 4.420 nan 0.000 0.222 238 P C 0.006 177.081 177.300 -0.375 0.000 1.147 238 P CA 0.989 63.692 63.100 -0.662 0.000 0.790 238 P CB -0.085 31.147 31.700 -0.780 0.000 0.780 239 T N 0.880 115.266 114.554 -0.280 0.000 2.767 239 T HA 0.195 4.546 4.350 0.000 0.000 0.288 239 T C -0.551 174.212 174.700 0.106 0.000 0.963 239 T CA -0.167 61.927 62.100 -0.010 0.000 1.019 239 T CB 0.190 69.126 68.868 0.113 0.000 0.923 239 T HN -0.056 nan 8.240 nan 0.000 0.468 240 Y N 4.825 125.114 120.300 -0.018 0.000 2.425 240 Y HA 0.430 4.981 4.550 0.001 0.000 0.331 240 Y C 0.299 176.239 175.900 0.066 0.000 1.157 240 Y CA -0.284 57.819 58.100 0.005 0.000 1.372 240 Y CB 0.382 38.832 38.460 -0.016 0.000 1.253 240 Y HN 0.611 nan 8.280 nan 0.000 0.536 241 K N 4.900 124.870 120.400 -0.716 0.000 2.551 241 K HA 0.333 4.653 4.320 0.000 0.000 0.269 241 K C -2.376 173.868 176.600 -0.593 0.000 0.949 241 K CA -1.072 54.972 56.287 -0.405 0.000 0.849 241 K CB 1.487 33.918 32.500 -0.114 0.000 1.411 241 K HN 0.621 nan 8.250 nan 0.000 0.432 242 Y N 1.777 121.903 120.300 -0.290 0.000 2.361 242 Y HA 0.535 5.085 4.550 0.001 0.000 0.332 242 Y C -0.860 175.027 175.900 -0.021 0.000 1.101 242 Y CA -0.283 57.737 58.100 -0.133 0.000 1.137 242 Y CB 1.608 40.099 38.460 0.053 0.000 1.207 242 Y HN 0.568 nan 8.280 nan 0.000 0.463 243 V N 2.157 121.546 119.914 -0.875 0.000 2.971 243 V HA 0.445 4.565 4.120 0.000 0.000 0.309 243 V C -1.113 174.514 176.094 -0.779 0.000 1.130 243 V CA -1.150 60.843 62.300 -0.512 0.000 0.964 243 V CB 1.790 33.542 31.823 -0.119 0.000 1.029 243 V HN 0.797 nan 8.190 nan 0.000 0.427 244 D N 1.663 121.875 120.400 -0.314 0.000 2.424 244 D HA 0.180 4.820 4.640 0.000 0.000 0.244 244 D C 1.185 177.487 176.300 0.005 0.000 1.134 244 D CA 0.583 54.529 54.000 -0.091 0.000 0.881 244 D CB 1.290 42.133 40.800 0.072 0.000 1.191 244 D HN 0.769 nan 8.370 nan 0.000 0.445 245 I N 3.621 124.220 120.570 0.049 0.000 2.264 245 I HA -0.307 3.863 4.170 0.000 0.000 0.248 245 I C 1.170 177.309 176.117 0.038 0.000 1.111 245 I CA 1.218 62.524 61.300 0.009 0.000 1.382 245 I CB -0.029 37.828 38.000 -0.238 0.000 1.060 245 I HN 0.442 nan 8.210 nan 0.000 0.418 246 N N 0.515 119.241 118.700 0.042 0.000 2.309 246 N HA -0.139 4.602 4.740 0.000 0.000 0.182 246 N C 1.643 177.178 175.510 0.041 0.000 1.018 246 N CA 1.970 55.042 53.050 0.036 0.000 0.876 246 N CB -0.318 38.190 38.487 0.035 0.000 0.972 246 N HN 0.587 nan 8.380 nan 0.000 0.434 247 T N -2.971 111.614 114.554 0.052 0.000 3.085 247 T HA 0.159 4.509 4.350 0.000 0.000 0.264 247 T C 0.229 174.943 174.700 0.024 0.000 1.019 247 T CA -0.660 61.453 62.100 0.023 0.000 0.910 247 T CB -0.555 68.317 68.868 0.006 0.000 1.059 247 T HN 0.005 nan 8.240 nan 0.000 0.542 248 F N 3.928 123.861 119.950 -0.028 0.000 2.471 248 F HA 0.554 5.082 4.527 0.001 0.000 0.353 248 F C 0.319 176.102 175.800 -0.028 0.000 1.113 248 F CA -0.848 57.140 58.000 -0.020 0.000 1.262 248 F CB 0.665 39.707 39.000 0.070 0.000 1.146 248 F HN 0.360 nan 8.300 nan 0.000 0.578 249 R N 5.289 125.006 120.500 -1.305 0.000 2.710 249 R HA 0.572 4.912 4.340 0.000 0.000 0.270 249 R C -2.083 173.565 176.300 -1.085 0.000 1.021 249 R CA -1.134 54.398 56.100 -0.946 0.000 0.889 249 R CB 0.960 31.006 30.300 -0.424 0.000 1.243 249 R HN 0.695 nan 8.270 nan 0.000 0.464 250 L N 2.322 123.160 121.223 -0.642 0.000 2.426 250 L HA 0.239 4.580 4.340 0.000 0.000 0.271 250 L C 0.766 177.479 176.870 -0.262 0.000 1.169 250 L CA -0.334 54.258 54.840 -0.413 0.000 0.836 250 L CB 1.301 43.168 42.059 -0.319 0.000 1.112 250 L HN 0.935 nan 8.230 nan 0.000 0.465 251 S N 1.947 117.548 115.700 -0.163 0.000 2.624 251 S HA 0.309 4.779 4.470 0.000 0.000 0.263 251 S C 1.081 175.649 174.600 -0.053 0.000 1.287 251 S CA -0.158 57.981 58.200 -0.102 0.000 0.990 251 S CB 1.497 64.663 63.200 -0.057 0.000 0.950 251 S HN 0.689 nan 8.310 nan 0.000 0.561 252 A N 0.579 123.376 122.820 -0.038 0.000 1.933 252 A HA -0.082 4.238 4.320 0.000 0.000 0.218 252 A C 1.786 179.382 177.584 0.020 0.000 1.175 252 A CA 1.958 53.987 52.037 -0.012 0.000 0.628 252 A CB -1.515 17.477 19.000 -0.014 0.000 0.814 252 A HN 1.028 nan 8.150 nan 0.000 0.444 253 D N -0.371 120.044 120.400 0.025 0.000 2.149 253 D HA -0.169 4.471 4.640 0.000 0.000 0.198 253 D C 1.278 177.632 176.300 0.090 0.000 0.990 253 D CA 1.548 55.579 54.000 0.052 0.000 0.839 253 D CB -0.034 40.799 40.800 0.054 0.000 0.948 253 D HN 0.398 nan 8.370 nan 0.000 0.460 254 D N -0.007 120.456 120.400 0.105 0.000 2.097 254 D HA -0.118 4.522 4.640 0.000 0.000 0.197 254 D C 2.190 178.630 176.300 0.234 0.000 0.984 254 D CA 0.529 54.649 54.000 0.201 0.000 0.826 254 D CB -0.104 40.797 40.800 0.168 0.000 0.973 254 D HN 0.308 nan 8.370 nan 0.000 0.460 255 I N 1.134 121.783 120.570 0.133 0.000 2.179 255 I HA -0.201 3.969 4.170 0.000 0.000 0.242 255 I C 2.433 178.629 176.117 0.131 0.000 1.088 255 I CA 1.024 62.403 61.300 0.131 0.000 1.357 255 I CB -0.839 37.195 38.000 0.056 0.000 1.051 255 I HN 0.010 nan 8.210 nan 0.000 0.409 256 R N 0.537 121.094 120.500 0.094 0.000 2.083 256 R HA -0.138 4.203 4.340 0.000 0.000 0.237 256 R C 2.441 178.793 176.300 0.086 0.000 1.137 256 R CA 1.584 57.729 56.100 0.076 0.000 0.951 256 R CB -0.784 29.548 30.300 0.053 0.000 0.851 256 R HN 0.467 nan 8.270 nan 0.000 0.434 257 G N 1.278 110.138 108.800 0.100 0.000 2.459 257 G HA2 -0.281 3.680 3.960 0.000 0.000 0.217 257 G HA3 -0.281 3.680 3.960 0.000 0.000 0.217 257 G C 1.342 176.301 174.900 0.098 0.000 1.183 257 G CA 0.627 45.777 45.100 0.083 0.000 0.776 257 G HN 0.212 nan 8.290 nan 0.000 0.552 258 I N 0.652 121.326 120.570 0.174 0.000 2.286 258 I HA -0.111 4.060 4.170 0.000 0.000 0.248 258 I C 2.793 179.058 176.117 0.248 0.000 1.115 258 I CA 1.337 62.773 61.300 0.226 0.000 1.392 258 I CB -0.197 38.020 38.000 0.361 0.000 1.065 258 I HN 0.256 nan 8.210 nan 0.000 0.418 259 Q N -1.131 118.782 119.800 0.188 0.000 2.311 259 Q HA -0.126 4.215 4.340 0.000 0.000 0.203 259 Q C 2.332 178.387 176.000 0.091 0.000 0.954 259 Q CA 1.277 57.170 55.803 0.150 0.000 0.885 259 Q CB -0.133 28.674 28.738 0.115 0.000 0.963 259 Q HN 0.511 nan 8.270 nan 0.000 0.471 260 S N 0.479 116.216 115.700 0.062 0.000 2.402 260 S HA -0.057 4.413 4.470 0.000 0.000 0.229 260 S C 1.798 176.376 174.600 -0.037 0.000 1.021 260 S CA 0.737 58.947 58.200 0.015 0.000 0.974 260 S CB 0.045 63.251 63.200 0.010 0.000 0.800 260 S HN 0.293 nan 8.310 nan 0.000 0.484 261 L N -1.211 119.970 121.223 -0.071 0.000 2.127 261 L HA 0.129 4.469 4.340 0.000 0.000 0.203 261 L C 1.458 178.049 176.870 -0.465 0.000 1.080 261 L CA 0.972 55.629 54.840 -0.306 0.000 0.768 261 L CB -0.249 41.562 42.059 -0.413 0.000 0.924 261 L HN 0.371 nan 8.230 nan 0.000 0.444 262 Y N -0.776 119.569 120.300 0.074 0.000 2.500 262 Y HA 0.414 4.964 4.550 0.000 0.000 0.246 262 Y C 1.410 177.357 175.900 0.079 0.000 1.146 262 Y CA 0.127 58.286 58.100 0.100 0.000 1.230 262 Y CB 0.393 38.918 38.460 0.108 0.000 1.214 262 Y HN 0.184 nan 8.280 nan 0.000 0.526 263 G N 1.150 110.049 108.800 0.165 0.000 2.562 263 G HA2 -0.231 3.729 3.960 0.000 0.000 0.250 263 G HA3 -0.231 3.729 3.960 0.000 0.000 0.250 263 G C -0.295 174.662 174.900 0.095 0.000 1.269 263 G CA 0.091 45.258 45.100 0.111 0.000 0.919 263 G HN 0.516 nan 8.290 nan 0.000 0.574 264 D N 0.000 120.437 120.400 0.062 0.000 6.856 264 D HA 0.000 4.640 4.640 0.000 0.000 0.175 264 D CA 0.000 54.022 54.000 0.036 0.000 0.868 264 D CB 0.000 40.807 40.800 0.011 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683