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 2wo9_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 RGIQSLYGDP KE 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 3.958 3.960 -0.003 0.000 0.244 106 G C 0.000 174.845 174.900 -0.092 0.000 0.946 106 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 107 P HA 0.495 nan 4.420 nan 0.000 0.269 107 P C -0.178 177.041 177.300 -0.135 0.000 1.209 107 P CA -0.110 62.918 63.100 -0.120 0.000 0.776 107 P CB 1.325 32.940 31.700 -0.140 0.000 0.876 108 V N -1.912 117.928 119.914 -0.123 0.000 3.078 108 V HA 0.508 4.626 4.120 -0.003 0.000 0.311 108 V C -0.753 175.351 176.094 0.017 0.000 1.138 108 V CA -1.484 60.785 62.300 -0.053 0.000 1.007 108 V CB 1.323 33.065 31.823 -0.135 0.000 1.045 108 V HN 0.503 nan 8.190 nan 0.000 0.432 109 W N 1.269 122.744 121.300 0.291 0.000 2.193 109 W HA 0.467 5.125 4.660 -0.004 0.000 0.338 109 W C 1.371 178.014 176.519 0.207 0.000 1.310 109 W CA -0.055 57.431 57.345 0.234 0.000 1.243 109 W CB 0.490 30.089 29.460 0.233 0.000 1.165 109 W HN 0.561 nan 8.180 nan 0.000 0.566 110 R N 2.131 122.844 120.500 0.354 0.000 2.466 110 R HA 0.102 4.440 4.340 -0.003 0.000 0.279 110 R C -0.131 176.241 176.300 0.120 0.000 0.976 110 R CA -0.014 56.196 56.100 0.184 0.000 1.081 110 R CB -0.063 30.299 30.300 0.104 0.000 1.215 110 R HN 0.404 nan 8.270 nan 0.000 0.546 111 K N -1.704 118.796 120.400 0.167 0.000 2.533 111 K HA 0.326 4.644 4.320 -0.003 0.000 0.272 111 K C -0.433 176.218 176.600 0.085 0.000 0.985 111 K CA -0.986 55.325 56.287 0.040 0.000 0.876 111 K CB 1.217 33.770 32.500 0.088 0.000 1.452 111 K HN -0.186 nan 8.250 nan 0.000 0.439 112 H N -0.556 118.534 119.070 0.033 0.000 2.654 112 H HA 0.091 4.645 4.556 -0.003 0.000 0.264 112 H C -0.738 174.497 175.328 -0.155 0.000 0.954 112 H CA 0.165 56.174 56.048 -0.064 0.000 1.199 112 H CB 0.176 29.924 29.762 -0.024 0.000 1.446 112 H HN 0.531 nan 8.280 nan 0.000 0.516 113 Y N 1.497 121.749 120.300 -0.081 0.000 2.385 113 Y HA 0.426 4.974 4.550 -0.003 0.000 0.341 113 Y C -0.758 175.021 175.900 -0.201 0.000 0.965 113 Y CA -0.734 57.271 58.100 -0.158 0.000 1.180 113 Y CB 0.013 38.419 38.460 -0.091 0.000 1.139 113 Y HN -0.121 nan 8.280 nan 0.000 0.502 114 I N 5.925 126.069 120.570 -0.709 0.000 2.465 114 I HA 0.347 4.515 4.170 -0.003 0.000 0.291 114 I C -0.260 175.532 176.117 -0.542 0.000 1.014 114 I CA -0.836 60.116 61.300 -0.581 0.000 1.093 114 I CB 2.287 39.907 38.000 -0.634 0.000 1.267 114 I HN 0.580 nan 8.210 nan 0.000 0.431 115 T N 2.374 116.708 114.554 -0.367 0.000 2.929 115 T HA 0.674 5.022 4.350 -0.003 0.000 0.284 115 T C -0.756 173.869 174.700 -0.126 0.000 1.014 115 T CA -0.575 61.359 62.100 -0.277 0.000 1.051 115 T CB 1.538 70.303 68.868 -0.172 0.000 1.028 115 T HN 0.506 nan 8.240 nan 0.000 0.485 116 Y N -0.478 119.683 120.300 -0.233 0.000 2.545 116 Y HA 0.827 5.375 4.550 -0.003 0.000 0.348 116 Y C -0.614 175.254 175.900 -0.053 0.000 1.002 116 Y CA -1.567 56.450 58.100 -0.138 0.000 1.039 116 Y CB 1.773 40.098 38.460 -0.224 0.000 1.271 116 Y HN 0.972 nan 8.280 nan 0.000 0.467 117 R N 3.265 123.861 120.500 0.159 0.000 2.621 117 R HA 0.626 4.964 4.340 -0.003 0.000 0.284 117 R C -1.955 174.445 176.300 0.168 0.000 0.998 117 R CA -0.799 55.352 56.100 0.085 0.000 0.895 117 R CB 1.634 31.968 30.300 0.056 0.000 1.195 117 R HN 0.966 nan 8.270 nan 0.000 0.450 118 I N 4.566 125.209 120.570 0.121 0.000 2.291 118 I HA 0.052 4.220 4.170 -0.003 0.000 0.292 118 I C 1.019 177.149 176.117 0.022 0.000 1.064 118 I CA -0.303 61.005 61.300 0.013 0.000 1.269 118 I CB 1.189 39.085 38.000 -0.174 0.000 1.418 118 I HN 0.768 nan 8.210 nan 0.000 0.485 119 N N 5.700 124.431 118.700 0.052 0.000 2.058 119 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 119 N C 0.225 175.801 175.510 0.110 0.000 1.037 119 N CA 1.487 54.590 53.050 0.088 0.000 0.848 119 N CB 0.261 38.805 38.487 0.094 0.000 1.021 119 N HN 0.779 nan 8.380 nan 0.000 0.422 120 N N -2.439 116.319 118.700 0.097 0.000 2.934 120 N HA 0.120 4.858 4.740 -0.003 0.000 0.253 120 N C -1.838 173.734 175.510 0.103 0.000 1.466 120 N CA -0.565 52.590 53.050 0.175 0.000 0.858 120 N CB 0.639 39.228 38.487 0.170 0.000 1.459 120 N HN -0.029 nan 8.380 nan 0.000 0.532 121 Y N -0.587 119.733 120.300 0.034 0.000 2.446 121 Y HA 0.392 4.940 4.550 -0.004 0.000 0.345 121 Y C 0.820 176.469 175.900 -0.417 0.000 0.984 121 Y CA -0.612 57.383 58.100 -0.175 0.000 1.058 121 Y CB 2.068 40.458 38.460 -0.116 0.000 1.220 121 Y HN 0.591 nan 8.280 nan 0.000 0.455 122 T N 4.817 118.842 114.554 -0.880 0.000 2.930 122 T HA 0.112 4.460 4.350 -0.003 0.000 0.306 122 T C -1.546 173.009 174.700 -0.242 0.000 1.045 122 T CA -1.266 60.433 62.100 -0.668 0.000 1.134 122 T CB 0.571 68.887 68.868 -0.919 0.000 0.961 122 T HN 0.522 nan 8.240 nan 0.000 0.545 123 P HA 0.158 nan 4.420 nan 0.000 0.249 123 P C 0.335 177.633 177.300 -0.004 0.000 1.229 123 P CA 0.175 63.256 63.100 -0.031 0.000 0.788 123 P CB 0.322 32.027 31.700 0.008 0.000 1.072 124 D N -0.257 120.133 120.400 -0.017 0.000 2.269 124 D HA 0.048 4.686 4.640 -0.003 0.000 0.208 124 D C 1.022 177.282 176.300 -0.066 0.000 0.963 124 D CA 1.137 55.128 54.000 -0.015 0.000 0.864 124 D CB 0.052 40.771 40.800 -0.134 0.000 0.936 124 D HN 0.299 nan 8.370 nan 0.000 0.505 125 M N 0.208 119.769 119.600 -0.066 0.000 2.593 125 M HA 0.208 4.686 4.480 -0.003 0.000 0.290 125 M C -0.527 175.757 176.300 -0.027 0.000 1.244 125 M CA -1.161 54.112 55.300 -0.044 0.000 0.857 125 M CB 2.425 34.997 32.600 -0.046 0.000 1.738 125 M HN -0.254 nan 8.290 nan 0.000 0.461 126 N N 0.853 119.544 118.700 -0.015 0.000 2.326 126 N HA 0.136 4.874 4.740 -0.003 0.000 0.239 126 N C 0.422 175.923 175.510 -0.015 0.000 1.301 126 N CA -0.242 52.793 53.050 -0.025 0.000 0.909 126 N CB 0.580 39.052 38.487 -0.025 0.000 1.156 126 N HN 0.727 nan 8.380 nan 0.000 0.462 127 R N -0.220 120.238 120.500 -0.070 0.000 2.091 127 R HA -0.218 4.120 4.340 -0.003 0.000 0.238 127 R C 1.690 178.017 176.300 0.045 0.000 1.136 127 R CA 1.723 57.764 56.100 -0.099 0.000 0.959 127 R CB -0.271 29.833 30.300 -0.328 0.000 0.856 127 R HN 0.874 nan 8.270 nan 0.000 0.437 128 E N 0.114 120.324 120.200 0.017 0.000 2.085 128 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 128 E C 1.082 177.737 176.600 0.092 0.000 0.994 128 E CA 1.911 58.340 56.400 0.049 0.000 0.801 128 E CB -0.052 29.650 29.700 0.004 0.000 0.743 128 E HN 0.374 nan 8.360 nan 0.000 0.453 129 D N -0.070 120.367 120.400 0.063 0.000 2.144 129 D HA -0.113 4.525 4.640 -0.003 0.000 0.200 129 D C 2.076 178.447 176.300 0.117 0.000 0.978 129 D CA 0.897 54.944 54.000 0.078 0.000 0.833 129 D CB -0.135 40.682 40.800 0.029 0.000 0.961 129 D HN 0.106 nan 8.370 nan 0.000 0.470 130 V N 1.446 121.427 119.914 0.112 0.000 2.295 130 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 130 V C 1.852 178.029 176.094 0.138 0.000 1.049 130 V CA 1.714 64.075 62.300 0.101 0.000 1.024 130 V CB -0.425 31.483 31.823 0.143 0.000 0.648 130 V HN 0.066 nan 8.190 nan 0.000 0.447 131 D N -0.997 119.542 120.400 0.232 0.000 2.133 131 D HA -0.229 4.409 4.640 -0.003 0.000 0.195 131 D C 1.918 178.341 176.300 0.205 0.000 0.997 131 D CA 1.741 55.883 54.000 0.236 0.000 0.840 131 D CB -0.335 40.613 40.800 0.247 0.000 0.947 131 D HN 0.589 nan 8.370 nan 0.000 0.452 132 Y N 1.336 121.678 120.300 0.069 0.000 2.163 132 Y HA -0.134 4.414 4.550 -0.004 0.000 0.288 132 Y C 2.274 178.187 175.900 0.021 0.000 1.136 132 Y CA 1.669 59.791 58.100 0.036 0.000 1.147 132 Y CB -0.443 38.016 38.460 -0.001 0.000 0.987 132 Y HN -0.047 nan 8.280 nan 0.000 0.509 133 A N 0.701 123.562 122.820 0.069 0.000 1.873 133 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 133 A C 2.157 179.724 177.584 -0.027 0.000 1.193 133 A CA 2.177 54.221 52.037 0.011 0.000 0.629 133 A CB -1.018 18.007 19.000 0.042 0.000 0.826 133 A HN 0.495 nan 8.150 nan 0.000 0.447 134 I N -0.564 119.965 120.570 -0.067 0.000 2.202 134 I HA -0.180 3.988 4.170 -0.003 0.000 0.242 134 I C 2.550 178.634 176.117 -0.054 0.000 1.091 134 I CA 1.786 63.003 61.300 -0.139 0.000 1.368 134 I CB -1.353 36.576 38.000 -0.118 0.000 1.058 134 I HN 0.459 nan 8.210 nan 0.000 0.410 135 R N 1.237 121.766 120.500 0.048 0.000 2.083 135 R HA -0.182 4.156 4.340 -0.003 0.000 0.237 135 R C 2.281 178.594 176.300 0.022 0.000 1.137 135 R CA 1.443 57.613 56.100 0.116 0.000 0.951 135 R CB 0.038 30.417 30.300 0.131 0.000 0.851 135 R HN 0.157 nan 8.270 nan 0.000 0.434 136 K N 0.168 120.480 120.400 -0.146 0.000 2.097 136 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 136 K C 1.971 178.633 176.600 0.103 0.000 1.049 136 K CA 1.320 57.516 56.287 -0.152 0.000 0.933 136 K CB -0.335 31.838 32.500 -0.545 0.000 0.717 136 K HN 0.301 nan 8.250 nan 0.000 0.442 137 A N 0.520 123.377 122.820 0.061 0.000 1.898 137 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 137 A C 2.059 179.521 177.584 -0.204 0.000 1.181 137 A CA 1.105 53.031 52.037 -0.185 0.000 0.620 137 A CB -0.635 18.137 19.000 -0.380 0.000 0.819 137 A HN 0.162 nan 8.150 nan 0.000 0.442 138 F N -0.061 119.763 119.950 -0.210 0.000 2.186 138 F HA -0.153 4.373 4.527 -0.003 0.000 0.299 138 F C 2.591 178.385 175.800 -0.009 0.000 1.090 138 F CA 1.717 59.526 58.000 -0.318 0.000 1.307 138 F CB -0.441 38.212 39.000 -0.578 0.000 1.019 138 F HN 0.344 nan 8.300 nan 0.000 0.489 139 Q N 0.244 120.166 119.800 0.203 0.000 2.181 139 Q HA -0.168 4.170 4.340 -0.003 0.000 0.205 139 Q C 2.198 178.265 176.000 0.112 0.000 0.980 139 Q CA 1.534 57.443 55.803 0.175 0.000 0.862 139 Q CB -0.123 28.674 28.738 0.098 0.000 0.905 139 Q HN 0.286 nan 8.270 nan 0.000 0.429 140 V N -0.365 119.552 119.914 0.004 0.000 2.392 140 V HA -0.272 3.846 4.120 -0.003 0.000 0.249 140 V C 1.499 177.468 176.094 -0.209 0.000 1.059 140 V CA 2.036 64.246 62.300 -0.151 0.000 1.051 140 V CB -0.607 30.998 31.823 -0.364 0.000 0.658 140 V HN 0.509 nan 8.190 nan 0.000 0.455 141 W N 0.207 121.570 121.300 0.106 0.000 2.494 141 W HA -0.069 4.588 4.660 -0.004 0.000 0.286 141 W C 2.868 179.504 176.519 0.195 0.000 1.218 141 W CA 0.943 58.371 57.345 0.137 0.000 1.313 141 W CB -0.518 29.012 29.460 0.117 0.000 1.105 141 W HN 0.284 nan 8.180 nan 0.000 0.561 142 S N 0.220 116.210 115.700 0.484 0.000 2.423 142 S HA -0.171 4.297 4.470 -0.003 0.000 0.231 142 S C 1.523 176.216 174.600 0.154 0.000 1.014 142 S CA 1.239 59.613 58.200 0.290 0.000 0.965 142 S CB -0.636 62.740 63.200 0.294 0.000 0.785 142 S HN 0.186 nan 8.310 nan 0.000 0.495 143 N N 1.719 120.501 118.700 0.137 0.000 2.364 143 N HA -0.032 4.706 4.740 -0.003 0.000 0.183 143 N C 1.433 176.984 175.510 0.068 0.000 1.022 143 N CA 1.447 54.544 53.050 0.078 0.000 0.883 143 N CB -0.108 38.408 38.487 0.049 0.000 0.965 143 N HN 0.685 nan 8.380 nan 0.000 0.438 144 V N -3.432 116.542 119.914 0.100 0.000 3.253 144 V HA 0.392 4.510 4.120 -0.003 0.000 0.320 144 V C 0.369 176.535 176.094 0.121 0.000 1.442 144 V CA 0.055 62.413 62.300 0.098 0.000 1.097 144 V CB -0.067 31.812 31.823 0.094 0.000 1.008 144 V HN 0.166 nan 8.190 nan 0.000 0.463 145 T N -3.337 111.281 114.554 0.107 0.000 2.778 145 T HA 0.616 4.964 4.350 -0.003 0.000 0.293 145 T C -2.822 171.855 174.700 -0.038 0.000 1.144 145 T CA -0.975 61.164 62.100 0.066 0.000 1.010 145 T CB 1.700 70.623 68.868 0.092 0.000 1.325 145 T HN -0.006 nan 8.240 nan 0.000 0.515 146 P HA 0.321 nan 4.420 nan 0.000 0.257 146 P C -0.016 177.051 177.300 -0.388 0.000 1.325 146 P CA -0.249 62.690 63.100 -0.270 0.000 0.850 146 P CB -0.097 31.373 31.700 -0.383 0.000 1.324 147 L N 0.383 121.386 121.223 -0.366 0.000 2.371 147 L HA 0.265 4.603 4.340 -0.003 0.000 0.272 147 L C 0.774 177.306 176.870 -0.564 0.000 1.124 147 L CA -0.065 54.462 54.840 -0.522 0.000 0.816 147 L CB 0.482 42.155 42.059 -0.645 0.000 1.129 147 L HN -0.173 nan 8.230 nan 0.000 0.448 148 K N 3.048 123.053 120.400 -0.658 0.000 2.345 148 K HA 0.596 4.914 4.320 -0.003 0.000 0.255 148 K C -1.482 174.613 176.600 -0.842 0.000 0.934 148 K CA -0.490 55.487 56.287 -0.517 0.000 0.801 148 K CB 2.054 34.468 32.500 -0.145 0.000 1.137 148 K HN 0.168 nan 8.250 nan 0.000 0.424 149 F N 0.810 120.612 119.950 -0.247 0.000 2.520 149 F HA 0.415 4.941 4.527 -0.003 0.000 0.322 149 F C 0.203 175.821 175.800 -0.304 0.000 1.103 149 F CA -0.705 57.060 58.000 -0.391 0.000 0.926 149 F CB 2.209 40.921 39.000 -0.480 0.000 1.154 149 F HN 0.438 nan 8.300 nan 0.000 0.453 150 S N 1.549 117.102 115.700 -0.245 0.000 2.540 150 S HA 0.510 4.978 4.470 -0.003 0.000 0.275 150 S C -1.192 173.059 174.600 -0.581 0.000 1.123 150 S CA -1.178 56.861 58.200 -0.269 0.000 0.907 150 S CB 1.961 65.063 63.200 -0.163 0.000 1.081 150 S HN 0.662 nan 8.310 nan 0.000 0.476 151 K N 2.578 122.547 120.400 -0.718 0.000 2.276 151 K HA 0.546 4.864 4.320 -0.003 0.000 0.283 151 K C -0.306 176.042 176.600 -0.420 0.000 1.044 151 K CA -0.690 55.013 56.287 -0.974 0.000 0.944 151 K CB 0.254 32.331 32.500 -0.705 0.000 1.012 151 K HN 0.787 nan 8.250 nan 0.000 0.472 152 I N 0.839 121.211 120.570 -0.330 0.000 2.846 152 I HA 0.406 4.574 4.170 -0.003 0.000 0.307 152 I C -0.303 175.766 176.117 -0.080 0.000 1.053 152 I CA -0.994 60.221 61.300 -0.141 0.000 1.050 152 I CB 2.145 40.095 38.000 -0.084 0.000 1.239 152 I HN 0.521 nan 8.210 nan 0.000 0.439 153 N N 1.673 120.356 118.700 -0.029 0.000 2.171 153 N HA 0.126 4.864 4.740 -0.003 0.000 0.212 153 N C -0.185 175.338 175.510 0.022 0.000 1.184 153 N CA 0.303 53.359 53.050 0.010 0.000 0.888 153 N CB 1.115 39.614 38.487 0.020 0.000 1.038 153 N HN 0.910 nan 8.380 nan 0.000 0.517 154 T N -3.043 111.519 114.554 0.013 0.000 2.868 154 T HA 0.709 5.057 4.350 -0.003 0.000 0.306 154 T C 0.217 174.929 174.700 0.020 0.000 1.224 154 T CA -0.270 61.843 62.100 0.021 0.000 1.012 154 T CB 2.644 71.523 68.868 0.018 0.000 1.221 154 T HN 0.229 nan 8.240 nan 0.000 0.499 155 G N 0.908 109.724 108.800 0.026 0.000 2.756 155 G HA2 0.107 4.065 3.960 -0.003 0.000 0.678 155 G HA3 0.107 4.065 3.960 -0.003 0.000 0.678 155 G C -0.683 174.239 174.900 0.037 0.000 1.349 155 G CA -0.560 44.557 45.100 0.029 0.000 0.847 155 G HN 0.983 nan 8.290 nan 0.000 0.548 156 M N 1.414 121.039 119.600 0.042 0.000 2.146 156 M HA 0.604 5.082 4.480 -0.003 0.000 0.352 156 M C 0.847 177.182 176.300 0.057 0.000 1.343 156 M CA 0.771 56.103 55.300 0.054 0.000 1.115 156 M CB 1.166 33.801 32.600 0.058 0.000 1.657 156 M HN 1.343 nan 8.290 nan 0.000 0.471 157 A N 2.425 125.284 122.820 0.064 0.000 2.271 157 A HA 0.359 4.677 4.320 -0.003 0.000 0.288 157 A C 0.673 178.316 177.584 0.097 0.000 1.094 157 A CA -0.701 51.371 52.037 0.057 0.000 0.828 157 A CB 0.437 19.471 19.000 0.055 0.000 1.091 157 A HN 0.860 nan 8.150 nan 0.000 0.493 158 D N -0.175 120.269 120.400 0.074 0.000 2.123 158 D HA 0.009 4.647 4.640 -0.003 0.000 0.200 158 D C 0.160 176.613 176.300 0.255 0.000 0.976 158 D CA 1.621 55.708 54.000 0.145 0.000 0.831 158 D CB 0.073 40.806 40.800 -0.112 0.000 0.974 158 D HN 0.473 nan 8.370 nan 0.000 0.469 159 I N 1.340 122.015 120.570 0.176 0.000 2.447 159 I HA 0.163 4.331 4.170 -0.003 0.000 0.287 159 I C -0.961 175.302 176.117 0.244 0.000 1.023 159 I CA -0.879 60.576 61.300 0.258 0.000 1.083 159 I CB 2.523 40.688 38.000 0.276 0.000 1.245 159 I HN -0.202 nan 8.210 nan 0.000 0.434 160 L N 8.195 129.561 121.223 0.239 0.000 2.282 160 L HA 0.493 4.831 4.340 -0.003 0.000 0.288 160 L C -0.501 176.516 176.870 0.244 0.000 1.033 160 L CA -0.348 54.625 54.840 0.221 0.000 0.807 160 L CB 1.616 43.794 42.059 0.199 0.000 1.209 160 L HN 0.271 nan 8.230 nan 0.000 0.423 161 V N 6.221 126.259 119.914 0.207 0.000 2.406 161 V HA 0.504 4.622 4.120 -0.003 0.000 0.272 161 V C -0.222 175.924 176.094 0.086 0.000 1.043 161 V CA -0.428 61.965 62.300 0.156 0.000 0.915 161 V CB 1.429 33.290 31.823 0.063 0.000 0.988 161 V HN 0.541 nan 8.190 nan 0.000 0.466 162 V N 5.594 125.571 119.914 0.105 0.000 2.709 162 V HA 0.537 4.655 4.120 -0.003 0.000 0.308 162 V C -0.818 175.223 176.094 -0.089 0.000 1.062 162 V CA -0.686 61.639 62.300 0.041 0.000 0.901 162 V CB 2.092 33.919 31.823 0.008 0.000 1.003 162 V HN 0.645 nan 8.190 nan 0.000 0.425 163 F N 2.795 122.762 119.950 0.029 0.000 2.420 163 F HA 0.845 5.370 4.527 -0.004 0.000 0.342 163 F C 0.489 176.300 175.800 0.020 0.000 1.113 163 F CA -0.124 57.896 58.000 0.033 0.000 1.059 163 F CB 1.891 40.874 39.000 -0.028 0.000 1.128 163 F HN 0.660 nan 8.300 nan 0.000 0.475 164 A N 3.830 126.755 122.820 0.175 0.000 2.612 164 A HA 0.882 5.200 4.320 -0.003 0.000 0.293 164 A C -1.282 176.405 177.584 0.172 0.000 1.075 164 A CA -1.099 50.986 52.037 0.080 0.000 0.680 164 A CB 1.896 20.776 19.000 -0.199 0.000 1.279 164 A HN 0.824 nan 8.150 nan 0.000 0.411 165 R N 0.521 121.132 120.500 0.185 0.000 2.807 165 R HA 0.808 5.146 4.340 -0.003 0.000 0.276 165 R C 0.606 177.086 176.300 0.299 0.000 0.979 165 R CA -0.121 56.132 56.100 0.254 0.000 0.928 165 R CB 1.148 31.550 30.300 0.169 0.000 1.191 165 R HN 2.469 nan 8.270 nan 0.000 0.471 166 G N 1.170 110.180 108.800 0.351 0.000 2.594 166 G HA2 -0.268 3.689 3.960 -0.003 0.000 0.297 166 G HA3 -0.268 3.689 3.960 -0.003 0.000 0.297 166 G C -0.092 175.009 174.900 0.335 0.000 1.273 166 G CA 0.059 45.334 45.100 0.292 0.000 0.974 166 G HN 1.107 nan 8.290 nan 0.000 0.552 167 A N 1.116 124.048 122.820 0.185 0.000 2.451 167 A HA 0.563 4.881 4.320 -0.003 0.000 0.266 167 A C 0.822 178.473 177.584 0.111 0.000 1.119 167 A CA 1.007 53.090 52.037 0.076 0.000 0.786 167 A CB -0.207 18.796 19.000 0.004 0.000 1.061 167 A HN 1.771 nan 8.150 nan 0.000 0.503 168 H N 1.933 120.989 119.070 -0.023 0.000 2.777 168 H HA 0.376 4.930 4.556 -0.004 0.000 0.244 168 H C 0.719 176.010 175.328 -0.061 0.000 1.185 168 H CA 0.211 56.243 56.048 -0.027 0.000 0.945 168 H CB -0.353 29.404 29.762 -0.008 0.000 1.994 168 H HN 1.475 nan 8.280 nan 0.000 0.638 169 G N 2.642 111.287 108.800 -0.257 0.000 2.141 169 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.231 169 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.231 169 G C 0.119 174.832 174.900 -0.312 0.000 0.984 169 G CA 0.402 45.342 45.100 -0.266 0.000 0.660 169 G HN 0.607 nan 8.290 nan 0.000 0.525 170 D N -1.181 119.021 120.400 -0.330 0.000 2.563 170 D HA 0.350 4.988 4.640 -0.003 0.000 0.237 170 D C 1.047 177.426 176.300 0.133 0.000 1.282 170 D CA -0.633 53.328 54.000 -0.066 0.000 0.816 170 D CB -0.745 40.154 40.800 0.165 0.000 1.066 170 D HN 0.656 nan 8.370 nan 0.000 0.501 171 F N -0.161 119.709 119.950 -0.135 0.000 2.973 171 F HA -0.239 4.285 4.527 -0.004 0.000 0.299 171 F C -0.240 175.268 175.800 -0.488 0.000 0.737 171 F CA 0.663 58.508 58.000 -0.259 0.000 1.151 171 F CB -2.454 36.381 39.000 -0.274 0.000 1.440 171 F HN 0.273 nan 8.300 nan 0.000 0.367 172 H N -0.736 118.309 119.070 -0.042 0.000 2.379 172 H HA 0.679 5.233 4.556 -0.004 0.000 0.229 172 H C 0.342 175.616 175.328 -0.090 0.000 1.423 172 H CA -0.159 55.851 56.048 -0.063 0.000 1.375 172 H CB 0.370 30.016 29.762 -0.193 0.000 1.592 172 H HN 0.332 nan 8.280 nan 0.000 0.507 173 A N 1.360 124.167 122.820 -0.022 0.000 2.520 173 A HA 0.208 4.526 4.320 -0.003 0.000 0.235 173 A C -0.207 177.473 177.584 0.159 0.000 1.065 173 A CA 0.049 52.107 52.037 0.036 0.000 0.764 173 A CB -0.030 19.003 19.000 0.053 0.000 1.002 173 A HN 0.394 nan 8.150 nan 0.000 0.502 174 F N 0.366 120.516 119.950 0.335 0.000 2.373 174 F HA 0.299 4.824 4.527 -0.004 0.000 0.302 174 F C 1.261 177.145 175.800 0.140 0.000 1.247 174 F CA 0.222 58.349 58.000 0.211 0.000 1.169 174 F CB 0.659 39.741 39.000 0.137 0.000 1.309 174 F HN 0.662 nan 8.300 nan 0.000 0.537 175 D N -1.171 119.439 120.400 0.350 0.000 2.650 175 D HA 0.378 5.016 4.640 -0.003 0.000 0.265 175 D C 0.527 176.895 176.300 0.114 0.000 1.339 175 D CA 0.207 54.321 54.000 0.191 0.000 0.816 175 D CB -0.004 40.892 40.800 0.161 0.000 1.091 175 D HN 0.778 nan 8.370 nan 0.000 0.483 176 G N 0.907 109.771 108.800 0.106 0.000 2.741 176 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.222 176 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.222 176 G C -0.522 174.375 174.900 -0.005 0.000 1.364 176 G CA -0.531 44.598 45.100 0.048 0.000 0.866 176 G HN 0.491 nan 8.290 nan 0.000 0.555 177 K N 0.841 121.225 120.400 -0.027 0.000 2.412 177 K HA 0.499 4.817 4.320 -0.003 0.000 0.281 177 K C 1.086 177.643 176.600 -0.072 0.000 1.027 177 K CA 1.213 57.456 56.287 -0.072 0.000 0.989 177 K CB -0.095 32.361 32.500 -0.073 0.000 0.935 177 K HN 2.499 nan 8.250 nan 0.000 0.475 178 G N 2.421 111.154 108.800 -0.112 0.000 2.627 178 G HA2 0.090 4.048 3.960 -0.003 0.000 0.214 178 G HA3 0.090 4.048 3.960 -0.003 0.000 0.214 178 G C 0.425 175.288 174.900 -0.061 0.000 1.331 178 G CA -0.423 44.622 45.100 -0.093 0.000 0.891 178 G HN 1.296 nan 8.290 nan 0.000 0.539 179 G N -0.662 108.119 108.800 -0.033 0.000 2.591 179 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.298 179 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.298 179 G C 0.515 175.417 174.900 0.003 0.000 1.195 179 G CA 0.711 45.812 45.100 0.001 0.000 0.989 179 G HN 1.826 nan 8.290 nan 0.000 0.551 180 I N 2.419 123.019 120.570 0.051 0.000 2.533 180 I HA 0.200 4.368 4.170 -0.003 0.000 0.284 180 I C 1.735 177.840 176.117 -0.018 0.000 1.109 180 I CA 0.291 61.640 61.300 0.081 0.000 1.412 180 I CB 0.680 38.819 38.000 0.232 0.000 1.396 180 I HN 0.464 nan 8.210 nan 0.000 0.543 181 L N 5.256 126.452 121.223 -0.045 0.000 2.463 181 L HA 0.386 4.724 4.340 -0.003 0.000 0.219 181 L C 0.718 177.539 176.870 -0.082 0.000 1.088 181 L CA 0.210 54.992 54.840 -0.097 0.000 0.849 181 L CB -0.008 42.018 42.059 -0.056 0.000 1.012 181 L HN 0.780 nan 8.230 nan 0.000 0.468 182 A N -0.684 122.081 122.820 -0.091 0.000 2.522 182 A HA 0.579 4.897 4.320 -0.003 0.000 0.291 182 A C -1.508 176.093 177.584 0.029 0.000 1.039 182 A CA -0.615 51.309 52.037 -0.188 0.000 0.643 182 A CB 0.865 19.627 19.000 -0.396 0.000 1.310 182 A HN 0.314 nan 8.150 nan 0.000 0.436 183 H N -1.163 117.923 119.070 0.027 0.000 3.017 183 H HA 0.884 5.438 4.556 -0.003 0.000 0.346 183 H C -0.737 174.364 175.328 -0.378 0.000 1.286 183 H CA -0.692 55.265 56.048 -0.151 0.000 1.120 183 H CB 1.605 31.258 29.762 -0.182 0.000 1.860 183 H HN 1.875 nan 8.280 nan 0.000 0.542 184 A N 1.302 123.923 122.820 -0.333 0.000 2.606 184 A HA 0.596 4.914 4.320 -0.003 0.000 0.293 184 A C -2.066 175.132 177.584 -0.644 0.000 1.082 184 A CA -0.802 50.998 52.037 -0.396 0.000 0.685 184 A CB 1.591 20.502 19.000 -0.149 0.000 1.284 184 A HN 0.425 nan 8.150 nan 0.000 0.408 185 F N 1.046 120.873 119.950 -0.206 0.000 2.436 185 F HA 0.566 5.090 4.527 -0.003 0.000 0.340 185 F C 1.283 177.004 175.800 -0.131 0.000 1.113 185 F CA 0.011 57.889 58.000 -0.203 0.000 1.022 185 F CB 1.856 40.743 39.000 -0.190 0.000 1.128 185 F HN 0.794 nan 8.300 nan 0.000 0.466 186 G N 2.393 111.182 108.800 -0.018 0.000 2.699 186 G HA2 0.336 4.294 3.960 -0.003 0.000 0.246 186 G HA3 0.336 4.294 3.960 -0.003 0.000 0.246 186 G C -2.740 172.069 174.900 -0.151 0.000 1.219 186 G CA -1.239 43.820 45.100 -0.067 0.000 0.866 186 G HN 0.329 nan 8.290 nan 0.000 0.572 187 P HA 0.377 nan 4.420 nan 0.000 0.265 187 P C 0.520 177.556 177.300 -0.441 0.000 1.193 187 P CA 0.838 63.499 63.100 -0.732 0.000 0.765 187 P CB 1.111 32.234 31.700 -0.962 0.000 0.823 188 G N 1.023 109.574 108.800 -0.415 0.000 2.327 188 G HA2 0.358 4.316 3.960 -0.003 0.000 0.291 188 G HA3 0.358 4.316 3.960 -0.003 0.000 0.291 188 G C -0.839 173.964 174.900 -0.161 0.000 1.290 188 G CA -0.354 44.611 45.100 -0.226 0.000 0.857 188 G HN 0.540 nan 8.290 nan 0.000 0.520 189 S N -0.521 115.118 115.700 -0.102 0.000 2.614 189 S HA 0.662 5.130 4.470 -0.003 0.000 0.265 189 S C 1.522 176.084 174.600 -0.063 0.000 1.303 189 S CA 1.049 59.211 58.200 -0.063 0.000 1.000 189 S CB 1.007 64.179 63.200 -0.047 0.000 0.935 189 S HN 2.836 nan 8.310 nan 0.000 0.551 190 G N 2.058 110.836 108.800 -0.035 0.000 2.574 190 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.301 190 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.301 190 G C 0.798 175.669 174.900 -0.048 0.000 1.166 190 G CA 0.577 45.653 45.100 -0.040 0.000 0.971 190 G HN 1.768 nan 8.290 nan 0.000 0.542 191 I N 1.482 121.972 120.570 -0.133 0.000 3.564 191 I HA 0.424 4.592 4.170 -0.003 0.000 0.294 191 I C 1.492 177.515 176.117 -0.157 0.000 1.289 191 I CA 0.610 61.798 61.300 -0.187 0.000 1.325 191 I CB -0.978 36.754 38.000 -0.447 0.000 1.039 191 I HN 0.760 nan 8.210 nan 0.000 0.474 192 G N 1.520 110.251 108.800 -0.116 0.000 2.224 192 G HA2 0.275 4.233 3.960 -0.003 0.000 0.239 192 G HA3 0.275 4.233 3.960 -0.003 0.000 0.239 192 G C 1.052 175.987 174.900 0.058 0.000 1.240 192 G CA 0.436 45.504 45.100 -0.054 0.000 0.896 192 G HN 0.821 nan 8.290 nan 0.000 0.496 193 G N 2.278 111.170 108.800 0.153 0.000 2.258 193 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.233 193 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.233 193 G C 0.306 175.406 174.900 0.334 0.000 1.006 193 G CA 0.347 45.684 45.100 0.395 0.000 0.620 193 G HN 0.819 nan 8.290 nan 0.000 0.511 194 D N 1.308 121.864 120.400 0.261 0.000 2.423 194 D HA 0.562 5.200 4.640 -0.003 0.000 0.238 194 D C 0.535 176.913 176.300 0.131 0.000 1.142 194 D CA 1.210 55.345 54.000 0.225 0.000 0.884 194 D CB 1.269 42.198 40.800 0.215 0.000 1.199 194 D HN 0.958 nan 8.370 nan 0.000 0.438 195 A N 2.307 125.189 122.820 0.104 0.000 2.335 195 A HA 0.472 4.790 4.320 -0.003 0.000 0.304 195 A C -1.057 176.572 177.584 0.075 0.000 1.118 195 A CA -0.649 51.366 52.037 -0.036 0.000 0.757 195 A CB 0.628 19.618 19.000 -0.017 0.000 1.188 195 A HN 0.663 nan 8.150 nan 0.000 0.460 196 H N 1.036 120.036 119.070 -0.116 0.000 2.489 196 H HA 0.534 5.088 4.556 -0.004 0.000 0.343 196 H C -1.509 173.596 175.328 -0.371 0.000 1.086 196 H CA -0.466 55.539 56.048 -0.072 0.000 1.198 196 H CB 1.754 31.604 29.762 0.147 0.000 1.490 196 H HN 0.593 nan 8.280 nan 0.000 0.504 197 F N 1.204 121.018 119.950 -0.226 0.000 2.458 197 F HA 0.082 4.607 4.527 -0.004 0.000 0.336 197 F C 0.441 176.080 175.800 -0.268 0.000 1.114 197 F CA -0.994 56.769 58.000 -0.395 0.000 0.987 197 F CB 1.251 39.634 39.000 -1.029 0.000 1.130 197 F HN 0.526 nan 8.300 nan 0.000 0.458 198 D N 2.795 122.929 120.400 -0.444 0.000 2.363 198 D HA -0.056 4.582 4.640 -0.003 0.000 0.263 198 D C 1.058 177.462 176.300 0.173 0.000 1.258 198 D CA 0.410 54.002 54.000 -0.679 0.000 0.907 198 D CB 0.827 41.013 40.800 -1.025 0.000 1.107 198 D HN 0.597 nan 8.370 nan 0.000 0.495 199 E N 2.580 122.921 120.200 0.235 0.000 2.409 199 E HA -0.132 4.216 4.350 -0.003 0.000 0.198 199 E C 0.708 177.428 176.600 0.200 0.000 1.024 199 E CA 0.820 57.440 56.400 0.366 0.000 0.861 199 E CB 0.163 30.031 29.700 0.281 0.000 0.788 199 E HN 0.413 nan 8.360 nan 0.000 0.521 200 D N 0.535 120.983 120.400 0.080 0.000 2.348 200 D HA -0.061 4.577 4.640 -0.003 0.000 0.216 200 D C 0.016 176.267 176.300 -0.082 0.000 0.970 200 D CA 0.479 54.487 54.000 0.013 0.000 0.889 200 D CB 0.083 40.889 40.800 0.010 0.000 0.912 200 D HN 0.225 nan 8.370 nan 0.000 0.524 201 E N 0.027 120.101 120.200 -0.209 0.000 2.374 201 E HA 0.102 4.450 4.350 -0.003 0.000 0.260 201 E C -0.301 175.987 176.600 -0.520 0.000 1.101 201 E CA -0.528 55.558 56.400 -0.523 0.000 0.907 201 E CB 0.669 29.694 29.700 -1.124 0.000 1.014 201 E HN -0.038 nan 8.360 nan 0.000 0.427 202 F N 1.919 121.505 119.950 -0.606 0.000 2.313 202 F HA 0.264 4.791 4.527 -0.000 0.000 0.369 202 F C -0.915 174.629 175.800 -0.426 0.000 1.109 202 F CA -1.249 56.518 58.000 -0.389 0.000 1.132 202 F CB 0.236 39.106 39.000 -0.217 0.000 1.291 202 F HN 0.304 nan 8.300 nan 0.000 0.496 203 W N 5.272 126.298 121.300 -0.456 0.000 2.266 203 W HA 0.460 5.120 4.660 -0.000 0.000 0.317 203 W C 0.200 176.395 176.519 -0.539 0.000 1.310 203 W CA -0.295 56.829 57.345 -0.370 0.000 1.207 203 W CB 1.137 30.483 29.460 -0.190 0.000 1.199 203 W HN 0.598 nan 8.180 nan 0.000 0.544 204 T N -2.326 112.193 114.554 -0.057 0.000 2.883 204 T HA 0.356 4.704 4.350 -0.003 0.000 0.296 204 T C 0.775 175.494 174.700 0.032 0.000 1.117 204 T CA -0.286 61.760 62.100 -0.090 0.000 1.006 204 T CB 1.533 70.351 68.868 -0.084 0.000 1.191 204 T HN 0.453 nan 8.240 nan 0.000 0.508 205 T N -2.183 112.374 114.554 0.005 0.000 3.014 205 T HA 0.126 4.474 4.350 -0.003 0.000 0.263 205 T C 0.833 175.363 174.700 -0.284 0.000 1.078 205 T CA 0.582 62.631 62.100 -0.085 0.000 1.135 205 T CB -0.401 68.427 68.868 -0.066 0.000 0.895 205 T HN 0.746 nan 8.240 nan 0.000 0.480 206 H N 1.123 120.262 119.070 0.114 0.000 4.439 206 H HA 0.446 5.000 4.556 -0.004 0.000 0.333 206 H C 0.827 176.135 175.328 -0.033 0.000 1.354 206 H CA 0.308 56.438 56.048 0.138 0.000 0.910 206 H CB 0.391 30.202 29.762 0.081 0.000 1.131 206 H HN 0.332 nan 8.280 nan 0.000 0.641 207 S N 0.091 115.688 115.700 -0.173 0.000 2.588 207 S HA 0.201 4.669 4.470 -0.003 0.000 0.245 207 S C 1.224 175.725 174.600 -0.166 0.000 1.021 207 S CA 0.049 57.959 58.200 -0.483 0.000 1.006 207 S CB -0.158 62.255 63.200 -1.311 0.000 0.830 207 S HN 0.640 nan 8.310 nan 0.000 0.468 208 G N 0.232 109.022 108.800 -0.016 0.000 3.181 208 G HA2 0.564 4.522 3.960 -0.003 0.000 0.219 208 G HA3 0.564 4.522 3.960 -0.003 0.000 0.219 208 G C 0.556 175.544 174.900 0.146 0.000 1.182 208 G CA 0.105 45.243 45.100 0.064 0.000 0.791 208 G HN 0.893 nan 8.290 nan 0.000 0.537 209 G N -0.954 107.894 108.800 0.079 0.000 2.435 209 G HA2 0.361 4.319 3.960 -0.003 0.000 0.228 209 G HA3 0.361 4.319 3.960 -0.003 0.000 0.228 209 G C -1.086 173.767 174.900 -0.078 0.000 1.198 209 G CA -0.336 44.812 45.100 0.080 0.000 0.948 209 G HN 0.076 nan 8.290 nan 0.000 0.487 210 T N 2.272 116.673 114.554 -0.254 0.000 2.729 210 T HA 0.316 4.664 4.350 -0.003 0.000 0.296 210 T C 0.382 175.095 174.700 0.023 0.000 0.928 210 T CA -0.341 61.529 62.100 -0.383 0.000 1.045 210 T CB 0.529 68.915 68.868 -0.804 0.000 0.902 210 T HN 0.480 nan 8.240 nan 0.000 0.500 211 N N 3.397 122.274 118.700 0.296 0.000 2.452 211 N HA -0.018 4.720 4.740 -0.003 0.000 0.266 211 N C 0.991 176.778 175.510 0.462 0.000 1.209 211 N CA -0.385 52.918 53.050 0.422 0.000 0.929 211 N CB 0.645 39.490 38.487 0.597 0.000 1.063 211 N HN 0.417 nan 8.380 nan 0.000 0.472 212 L N 6.766 128.224 121.223 0.391 0.000 2.017 212 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 212 L C 1.895 178.829 176.870 0.107 0.000 1.073 212 L CA 1.659 56.630 54.840 0.218 0.000 0.745 212 L CB -1.094 40.963 42.059 -0.004 0.000 0.894 212 L HN 0.675 nan 8.230 nan 0.000 0.432 213 F N -0.113 119.821 119.950 -0.025 0.000 2.065 213 F HA -0.276 4.249 4.527 -0.004 0.000 0.298 213 F C 2.088 177.811 175.800 -0.129 0.000 1.112 213 F CA 2.139 60.059 58.000 -0.132 0.000 1.212 213 F CB -0.543 38.346 39.000 -0.185 0.000 0.975 213 F HN 0.068 nan 8.300 nan 0.000 0.476 214 L N -0.366 120.711 121.223 -0.244 0.000 2.046 214 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 214 L C 2.369 179.185 176.870 -0.091 0.000 1.077 214 L CA 1.861 56.492 54.840 -0.348 0.000 0.747 214 L CB -1.261 40.769 42.059 -0.049 0.000 0.896 214 L HN 0.216 nan 8.230 nan 0.000 0.432 215 T N -0.114 114.543 114.554 0.171 0.000 2.777 215 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 215 T C 2.025 176.849 174.700 0.207 0.000 1.040 215 T CA 1.272 63.542 62.100 0.282 0.000 1.141 215 T CB -0.231 68.946 68.868 0.515 0.000 0.868 215 T HN 0.441 nan 8.240 nan 0.000 0.444 216 A N 1.011 123.897 122.820 0.110 0.000 1.933 216 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 216 A C 2.574 180.073 177.584 -0.142 0.000 1.175 216 A CA 1.175 53.233 52.037 0.035 0.000 0.628 216 A CB -1.005 17.890 19.000 -0.176 0.000 0.814 216 A HN 0.349 nan 8.150 nan 0.000 0.444 217 V N -0.493 119.251 119.914 -0.284 0.000 2.287 217 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 217 V C 2.454 178.644 176.094 0.160 0.000 1.053 217 V CA 2.586 64.779 62.300 -0.178 0.000 1.027 217 V CB -1.005 30.495 31.823 -0.539 0.000 0.646 217 V HN 0.871 nan 8.190 nan 0.000 0.447 218 H N 0.244 119.316 119.070 0.003 0.000 2.321 218 H HA -0.152 4.402 4.556 -0.003 0.000 0.300 218 H C 2.345 177.615 175.328 -0.097 0.000 1.087 218 H CA 2.023 58.083 56.048 0.020 0.000 1.319 218 H CB 0.120 29.912 29.762 0.050 0.000 1.379 218 H HN 0.359 nan 8.280 nan 0.000 0.501 219 E N 0.380 120.615 120.200 0.058 0.000 2.106 219 E HA -0.127 4.220 4.350 -0.003 0.000 0.192 219 E C 2.530 179.037 176.600 -0.155 0.000 0.984 219 E CA 1.031 57.408 56.400 -0.038 0.000 0.806 219 E CB -0.156 29.439 29.700 -0.174 0.000 0.750 219 E HN 0.625 nan 8.360 nan 0.000 0.458 220 I N 1.042 121.475 120.570 -0.227 0.000 2.361 220 I HA -0.174 3.994 4.170 -0.003 0.000 0.251 220 I C 2.473 178.296 176.117 -0.490 0.000 1.133 220 I CA 1.128 62.199 61.300 -0.380 0.000 1.413 220 I CB -0.542 37.094 38.000 -0.607 0.000 1.073 220 I HN 0.107 nan 8.210 nan 0.000 0.424 221 G N 0.280 108.745 108.800 -0.558 0.000 2.476 221 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.218 221 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.218 221 G C 1.529 176.122 174.900 -0.511 0.000 1.164 221 G CA 0.894 45.493 45.100 -0.835 0.000 0.768 221 G HN 0.357 nan 8.290 nan 0.000 0.560 222 H N 0.697 119.566 119.070 -0.334 0.000 2.357 222 H HA 0.014 4.568 4.556 -0.004 0.000 0.301 222 H C 3.055 178.289 175.328 -0.157 0.000 1.082 222 H CA 1.366 57.258 56.048 -0.260 0.000 1.342 222 H CB -0.505 29.100 29.762 -0.262 0.000 1.389 222 H HN 0.289 nan 8.280 nan 0.000 0.511 223 S N 0.564 116.276 115.700 0.021 0.000 2.400 223 S HA -0.076 4.391 4.470 -0.003 0.000 0.232 223 S C 2.207 176.992 174.600 0.307 0.000 1.025 223 S CA 0.709 58.996 58.200 0.145 0.000 0.993 223 S CB -0.161 63.130 63.200 0.152 0.000 0.808 223 S HN 0.289 nan 8.310 nan 0.000 0.478 224 L N 0.018 121.330 121.223 0.149 0.000 2.558 224 L HA 0.254 4.592 4.340 -0.003 0.000 0.225 224 L C 1.695 178.720 176.870 0.259 0.000 1.128 224 L CA 0.480 55.503 54.840 0.305 0.000 0.868 224 L CB -0.165 41.903 42.059 0.013 0.000 1.006 224 L HN 0.507 nan 8.230 nan 0.000 0.454 225 G N -0.114 108.726 108.800 0.066 0.000 2.192 225 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.193 225 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.193 225 G C 0.081 174.957 174.900 -0.041 0.000 0.999 225 G CA -0.624 44.480 45.100 0.006 0.000 0.659 225 G HN 0.104 nan 8.290 nan 0.000 0.503 226 L N 1.212 122.380 121.223 -0.092 0.000 2.371 226 L HA 0.621 4.959 4.340 -0.003 0.000 0.272 226 L C 1.404 178.229 176.870 -0.075 0.000 1.124 226 L CA 0.059 54.825 54.840 -0.122 0.000 0.816 226 L CB 1.120 43.035 42.059 -0.241 0.000 1.129 226 L HN 0.222 nan 8.230 nan 0.000 0.448 227 G N 0.477 109.237 108.800 -0.067 0.000 2.671 227 G HA2 0.349 4.306 3.960 -0.003 0.000 0.275 227 G HA3 0.349 4.306 3.960 -0.003 0.000 0.275 227 G C -0.719 174.142 174.900 -0.066 0.000 1.368 227 G CA -0.559 44.494 45.100 -0.078 0.000 1.044 227 G HN 0.633 nan 8.290 nan 0.000 0.543 228 H N -1.236 117.883 119.070 0.081 0.000 2.607 228 H HA 0.455 5.009 4.556 -0.003 0.000 0.367 228 H C 0.211 175.579 175.328 0.066 0.000 1.181 228 H CA 0.167 56.257 56.048 0.069 0.000 1.402 228 H CB 1.410 31.215 29.762 0.071 0.000 1.474 228 H HN 0.407 nan 8.280 nan 0.000 0.596 229 S N 0.098 115.954 115.700 0.261 0.000 2.537 229 S HA 0.151 4.619 4.470 -0.003 0.000 0.301 229 S C 0.865 175.632 174.600 0.279 0.000 1.092 229 S CA -0.431 57.903 58.200 0.223 0.000 1.048 229 S CB 1.010 64.344 63.200 0.223 0.000 1.053 229 S HN 0.731 nan 8.310 nan 0.000 0.501 230 S N 1.835 117.678 115.700 0.239 0.000 2.575 230 S HA 0.125 4.593 4.470 -0.003 0.000 0.215 230 S C 0.180 174.962 174.600 0.304 0.000 0.966 230 S CA -0.208 58.165 58.200 0.289 0.000 0.911 230 S CB -0.204 63.096 63.200 0.166 0.000 0.780 230 S HN 0.720 nan 8.310 nan 0.000 0.514 231 D N 3.599 124.127 120.400 0.213 0.000 2.336 231 D HA 0.219 4.857 4.640 -0.003 0.000 0.249 231 D C -1.498 174.688 176.300 -0.190 0.000 1.213 231 D CA -2.114 51.907 54.000 0.035 0.000 0.870 231 D CB 1.664 42.484 40.800 0.033 0.000 1.076 231 D HN 0.088 nan 8.370 nan 0.000 0.483 232 P HA -0.093 nan 4.420 nan 0.000 0.228 232 P C 0.474 177.429 177.300 -0.575 0.000 1.151 232 P CA 0.804 63.280 63.100 -1.040 0.000 0.770 232 P CB 0.344 31.634 31.700 -0.683 0.000 0.786 233 K N -0.673 119.553 120.400 -0.289 0.000 2.393 233 K HA 0.264 4.582 4.320 -0.003 0.000 0.193 233 K C 1.028 177.565 176.600 -0.105 0.000 1.026 233 K CA -0.176 56.005 56.287 -0.177 0.000 1.064 233 K CB 0.256 32.675 32.500 -0.134 0.000 0.833 233 K HN 0.048 nan 8.250 nan 0.000 0.521 234 A N 1.176 123.966 122.820 -0.049 0.000 2.354 234 A HA 0.161 4.479 4.320 -0.003 0.000 0.269 234 A C 1.404 179.073 177.584 0.141 0.000 1.109 234 A CA -0.462 51.609 52.037 0.058 0.000 0.800 234 A CB 0.491 19.567 19.000 0.126 0.000 1.045 234 A HN 0.086 nan 8.150 nan 0.000 0.489 235 V N 0.397 120.402 119.914 0.152 0.000 2.626 235 V HA -0.143 3.975 4.120 -0.003 0.000 0.252 235 V C 1.345 177.656 176.094 0.362 0.000 1.067 235 V CA 1.587 64.030 62.300 0.239 0.000 1.081 235 V CB -0.794 31.166 31.823 0.229 0.000 0.686 235 V HN 0.713 nan 8.190 nan 0.000 0.468 236 M N -0.274 119.500 119.600 0.290 0.000 2.628 236 M HA 0.335 4.813 4.480 -0.003 0.000 0.232 236 M C 0.615 177.154 176.300 0.398 0.000 1.128 236 M CA -0.945 54.491 55.300 0.226 0.000 1.040 236 M CB -1.255 31.392 32.600 0.079 0.000 1.608 236 M HN 0.466 nan 8.290 nan 0.000 0.507 237 F N 2.827 122.898 119.950 0.202 0.000 2.595 237 F HA 0.091 4.616 4.527 -0.004 0.000 0.359 237 F C -1.414 174.435 175.800 0.082 0.000 1.147 237 F CA -1.384 56.680 58.000 0.107 0.000 1.341 237 F CB 0.509 39.539 39.000 0.051 0.000 1.104 237 F HN -0.001 nan 8.300 nan 0.000 0.603 238 P HA 0.014 nan 4.420 nan 0.000 0.233 238 P C -0.627 176.446 177.300 -0.378 0.000 1.167 238 P CA 1.002 63.709 63.100 -0.655 0.000 0.770 238 P CB 0.164 31.355 31.700 -0.849 0.000 0.837 239 T N -0.209 114.193 114.554 -0.254 0.000 2.792 239 T HA 0.230 4.577 4.350 -0.003 0.000 0.280 239 T C -0.809 173.958 174.700 0.111 0.000 0.990 239 T CA -0.509 61.573 62.100 -0.031 0.000 0.960 239 T CB 0.503 69.389 68.868 0.030 0.000 0.939 239 T HN -0.089 nan 8.240 nan 0.000 0.439 240 Y N 4.507 124.794 120.300 -0.022 0.000 2.712 240 Y HA 0.265 4.814 4.550 -0.003 0.000 0.333 240 Y C 0.439 176.389 175.900 0.083 0.000 1.225 240 Y CA 0.195 58.308 58.100 0.020 0.000 1.499 240 Y CB 0.317 38.781 38.460 0.006 0.000 1.288 240 Y HN 0.616 nan 8.280 nan 0.000 0.575 241 K N 5.454 125.492 120.400 -0.603 0.000 2.523 241 K HA 0.293 4.611 4.320 -0.003 0.000 0.257 241 K C -2.150 174.094 176.600 -0.594 0.000 0.932 241 K CA -1.058 54.974 56.287 -0.425 0.000 0.812 241 K CB 1.160 33.597 32.500 -0.105 0.000 1.326 241 K HN 0.582 nan 8.250 nan 0.000 0.433 242 Y N 2.226 122.308 120.300 -0.363 0.000 2.359 242 Y HA 0.400 4.949 4.550 -0.003 0.000 0.330 242 Y C -0.760 175.114 175.900 -0.043 0.000 1.143 242 Y CA 0.053 58.060 58.100 -0.155 0.000 1.318 242 Y CB 1.223 39.718 38.460 0.058 0.000 1.234 242 Y HN 0.478 nan 8.280 nan 0.000 0.522 243 V N 6.110 125.561 119.914 -0.771 0.000 2.925 243 V HA 0.304 4.422 4.120 -0.003 0.000 0.311 243 V C -1.104 174.551 176.094 -0.732 0.000 1.104 243 V CA -0.983 61.017 62.300 -0.498 0.000 0.954 243 V CB 1.857 33.589 31.823 -0.153 0.000 1.022 243 V HN 0.846 nan 8.190 nan 0.000 0.427 244 D N 4.844 125.068 120.400 -0.293 0.000 2.502 244 D HA 0.012 4.650 4.640 -0.003 0.000 0.249 244 D C 1.331 177.618 176.300 -0.023 0.000 1.188 244 D CA 0.042 53.993 54.000 -0.081 0.000 0.890 244 D CB 0.719 41.554 40.800 0.059 0.000 1.140 244 D HN 0.396 nan 8.370 nan 0.000 0.505 245 I N 3.760 124.338 120.570 0.014 0.000 2.315 245 I HA -0.268 3.900 4.170 -0.003 0.000 0.251 245 I C 1.741 177.883 176.117 0.043 0.000 1.125 245 I CA 0.951 62.259 61.300 0.013 0.000 1.392 245 I CB -1.029 36.928 38.000 -0.072 0.000 1.065 245 I HN 0.506 nan 8.210 nan 0.000 0.424 246 N N 0.068 118.810 118.700 0.070 0.000 2.512 246 N HA -0.061 4.677 4.740 -0.003 0.000 0.183 246 N C 1.392 176.940 175.510 0.062 0.000 1.073 246 N CA 0.867 53.953 53.050 0.061 0.000 0.911 246 N CB 0.010 38.537 38.487 0.067 0.000 0.964 246 N HN 0.354 nan 8.380 nan 0.000 0.447 247 T N -0.259 114.338 114.554 0.072 0.000 3.040 247 T HA 0.152 4.500 4.350 -0.003 0.000 0.266 247 T C 0.072 174.799 174.700 0.043 0.000 1.005 247 T CA -0.558 61.567 62.100 0.041 0.000 0.906 247 T CB 0.184 69.064 68.868 0.019 0.000 1.082 247 T HN 0.099 nan 8.240 nan 0.000 0.531 248 F N 4.795 124.724 119.950 -0.034 0.000 2.572 248 F HA 0.336 4.861 4.527 -0.003 0.000 0.370 248 F C 0.515 176.299 175.800 -0.026 0.000 1.103 248 F CA -0.350 57.637 58.000 -0.023 0.000 1.286 248 F CB 0.445 39.484 39.000 0.065 0.000 1.105 248 F HN 0.062 nan 8.300 nan 0.000 0.583 249 R N 5.829 125.626 120.500 -1.173 0.000 2.668 249 R HA 0.552 4.890 4.340 -0.003 0.000 0.272 249 R C -1.879 173.731 176.300 -1.149 0.000 1.019 249 R CA -1.180 54.362 56.100 -0.931 0.000 0.894 249 R CB 1.046 31.104 30.300 -0.403 0.000 1.228 249 R HN 0.695 nan 8.270 nan 0.000 0.460 250 L N 2.317 123.101 121.223 -0.732 0.000 2.461 250 L HA 0.130 4.468 4.340 -0.003 0.000 0.272 250 L C 0.808 177.496 176.870 -0.304 0.000 1.197 250 L CA -0.086 54.477 54.840 -0.460 0.000 0.836 250 L CB 1.011 42.877 42.059 -0.321 0.000 1.105 250 L HN 0.927 nan 8.230 nan 0.000 0.477 251 S N 1.801 117.382 115.700 -0.198 0.000 2.600 251 S HA 0.256 4.724 4.470 -0.003 0.000 0.265 251 S C 1.103 175.661 174.600 -0.070 0.000 1.325 251 S CA -0.227 57.899 58.200 -0.123 0.000 1.002 251 S CB 1.510 64.667 63.200 -0.072 0.000 0.921 251 S HN 0.703 nan 8.310 nan 0.000 0.554 252 A N 0.993 123.782 122.820 -0.052 0.000 1.948 252 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 252 A C 1.794 179.385 177.584 0.011 0.000 1.177 252 A CA 2.185 54.209 52.037 -0.020 0.000 0.636 252 A CB -1.512 17.476 19.000 -0.020 0.000 0.815 252 A HN 1.029 nan 8.150 nan 0.000 0.449 253 D N -0.256 120.154 120.400 0.017 0.000 2.104 253 D HA -0.170 4.467 4.640 -0.003 0.000 0.194 253 D C 1.381 177.731 176.300 0.084 0.000 0.994 253 D CA 1.636 55.664 54.000 0.047 0.000 0.830 253 D CB -0.117 40.712 40.800 0.050 0.000 0.959 253 D HN 0.434 nan 8.370 nan 0.000 0.452 254 D N -0.137 120.321 120.400 0.098 0.000 2.117 254 D HA -0.135 4.503 4.640 -0.003 0.000 0.197 254 D C 2.318 178.755 176.300 0.229 0.000 0.987 254 D CA 0.719 54.835 54.000 0.193 0.000 0.829 254 D CB -0.182 40.717 40.800 0.164 0.000 0.961 254 D HN 0.404 nan 8.370 nan 0.000 0.460 255 I N 0.842 121.489 120.570 0.128 0.000 2.179 255 I HA -0.234 3.934 4.170 -0.003 0.000 0.242 255 I C 2.611 178.805 176.117 0.127 0.000 1.088 255 I CA 1.030 62.407 61.300 0.127 0.000 1.357 255 I CB -0.139 37.892 38.000 0.052 0.000 1.051 255 I HN -0.113 nan 8.210 nan 0.000 0.409 256 R N 0.591 121.145 120.500 0.091 0.000 2.096 256 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 256 R C 2.416 178.767 176.300 0.086 0.000 1.127 256 R CA 1.367 57.511 56.100 0.075 0.000 0.968 256 R CB -0.650 29.681 30.300 0.051 0.000 0.861 256 R HN 0.462 nan 8.270 nan 0.000 0.440 257 G N 1.168 110.029 108.800 0.103 0.000 2.421 257 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.216 257 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.216 257 G C 1.326 176.287 174.900 0.101 0.000 1.171 257 G CA 0.450 45.603 45.100 0.089 0.000 0.775 257 G HN 0.194 nan 8.290 nan 0.000 0.543 258 I N 0.441 121.118 120.570 0.178 0.000 2.406 258 I HA -0.015 4.153 4.170 -0.003 0.000 0.249 258 I C 2.772 179.028 176.117 0.231 0.000 1.122 258 I CA 1.055 62.487 61.300 0.219 0.000 1.431 258 I CB -0.189 38.018 38.000 0.346 0.000 1.087 258 I HN 0.221 nan 8.210 nan 0.000 0.424 259 Q N -0.500 119.411 119.800 0.185 0.000 2.224 259 Q HA -0.128 4.210 4.340 -0.003 0.000 0.203 259 Q C 2.196 178.247 176.000 0.084 0.000 0.970 259 Q CA 1.554 57.444 55.803 0.143 0.000 0.865 259 Q CB -0.171 28.634 28.738 0.112 0.000 0.922 259 Q HN 0.436 nan 8.270 nan 0.000 0.445 260 S N 0.731 116.464 115.700 0.056 0.000 2.442 260 S HA -0.042 4.426 4.470 -0.003 0.000 0.236 260 S C 1.776 176.347 174.600 -0.049 0.000 1.007 260 S CA 0.783 58.989 58.200 0.010 0.000 0.965 260 S CB 0.031 63.235 63.200 0.006 0.000 0.773 260 S HN 0.305 nan 8.310 nan 0.000 0.504 261 L N -1.633 119.538 121.223 -0.087 0.000 2.253 261 L HA 0.171 4.509 4.340 -0.003 0.000 0.205 261 L C 1.213 177.751 176.870 -0.554 0.000 1.078 261 L CA 0.964 55.594 54.840 -0.350 0.000 0.805 261 L CB -0.095 41.688 42.059 -0.460 0.000 0.963 261 L HN 0.323 nan 8.230 nan 0.000 0.459 262 Y N -0.517 119.828 120.300 0.077 0.000 2.527 262 Y HA 0.436 4.984 4.550 -0.004 0.000 0.247 262 Y C 1.255 177.190 175.900 0.057 0.000 1.138 262 Y CA 0.121 58.274 58.100 0.089 0.000 1.228 262 Y CB 0.788 39.295 38.460 0.078 0.000 1.252 262 Y HN 0.145 nan 8.280 nan 0.000 0.531 263 G N 1.570 110.456 108.800 0.144 0.000 2.782 263 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.228 263 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.228 263 G C -0.925 174.035 174.900 0.100 0.000 1.372 263 G CA -0.357 44.804 45.100 0.102 0.000 0.862 263 G HN 0.245 nan 8.290 nan 0.000 0.547 264 D N -0.083 120.358 120.400 0.069 0.000 2.437 264 D HA 0.664 5.302 4.640 -0.003 0.000 0.259 264 D C -2.458 173.863 176.300 0.034 0.000 1.118 264 D CA -1.655 52.380 54.000 0.057 0.000 1.017 264 D CB -0.057 40.773 40.800 0.049 0.000 1.120 264 D HN 0.375 nan 8.370 nan 0.000 0.541 265 P HA 0.081 nan 4.420 nan 0.000 0.268 265 P C -0.167 177.141 177.300 0.013 0.000 1.208 265 P CA -0.078 63.029 63.100 0.012 0.000 0.777 265 P CB 0.282 31.992 31.700 0.018 0.000 0.875 266 K N 1.488 121.892 120.400 0.007 0.000 2.168 266 K HA 0.252 4.570 4.320 -0.003 0.000 0.258 266 K C 0.246 176.856 176.600 0.017 0.000 1.010 266 K CA -0.695 55.602 56.287 0.016 0.000 0.929 266 K CB 0.578 33.089 32.500 0.019 0.000 0.998 266 K HN 0.279 nan 8.250 nan 0.000 0.479 267 E N 0.000 120.211 120.200 0.019 0.000 2.725 267 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 267 E CA 0.000 56.410 56.400 0.016 0.000 0.976 267 E CB 0.000 29.710 29.700 0.016 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440