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 3n2v_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 3.989 3.960 0.048 0.000 0.244 106 G C 0.000 174.824 174.900 -0.127 0.000 0.946 106 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 107 P HA 0.547 nan 4.420 nan 0.000 0.272 107 P C -0.314 176.847 177.300 -0.233 0.000 1.223 107 P CA -0.106 62.881 63.100 -0.189 0.000 0.784 107 P CB 1.461 33.032 31.700 -0.216 0.000 0.923 108 V N -1.980 117.791 119.914 -0.238 0.000 3.102 108 V HA 0.543 4.692 4.120 0.048 0.000 0.312 108 V C -0.720 175.283 176.094 -0.151 0.000 1.135 108 V CA -1.447 60.730 62.300 -0.204 0.000 1.022 108 V CB 1.361 32.992 31.823 -0.321 0.000 1.056 108 V HN 0.556 nan 8.190 nan 0.000 0.436 109 W N 1.066 122.511 121.300 0.241 0.000 2.216 109 W HA 0.558 5.247 4.660 0.047 0.000 0.326 109 W C 1.126 177.722 176.519 0.128 0.000 1.319 109 W CA -0.353 57.096 57.345 0.173 0.000 1.213 109 W CB 0.589 30.154 29.460 0.175 0.000 1.171 109 W HN 0.506 nan 8.180 nan 0.000 0.557 110 R N 2.651 123.310 120.500 0.264 0.000 2.694 110 R HA 0.119 4.488 4.340 0.048 0.000 0.334 110 R C -0.189 176.117 176.300 0.011 0.000 1.143 110 R CA -0.187 55.968 56.100 0.092 0.000 1.073 110 R CB -0.119 30.210 30.300 0.047 0.000 1.366 110 R HN 0.417 nan 8.270 nan 0.000 0.577 111 K N -1.875 118.530 120.400 0.009 0.000 2.522 111 K HA 0.334 4.683 4.320 0.048 0.000 0.275 111 K C -0.327 176.143 176.600 -0.216 0.000 1.006 111 K CA -1.001 55.216 56.287 -0.117 0.000 0.890 111 K CB 1.253 33.767 32.500 0.024 0.000 1.475 111 K HN -0.131 nan 8.250 nan 0.000 0.441 112 H N -0.379 118.662 119.070 -0.049 0.000 2.639 112 H HA 0.132 4.716 4.556 0.048 0.000 0.267 112 H C -0.303 174.782 175.328 -0.405 0.000 0.958 112 H CA 0.416 56.318 56.048 -0.243 0.000 1.221 112 H CB 0.267 29.829 29.762 -0.334 0.000 1.446 112 H HN 0.427 nan 8.280 nan 0.000 0.512 113 Y N 1.612 121.874 120.300 -0.063 0.000 2.404 113 Y HA 0.269 4.847 4.550 0.048 0.000 0.344 113 Y C 0.160 175.933 175.900 -0.212 0.000 0.970 113 Y CA -0.486 57.527 58.100 -0.146 0.000 1.180 113 Y CB 1.004 39.412 38.460 -0.088 0.000 1.138 113 Y HN -0.098 nan 8.280 nan 0.000 0.510 114 I N 3.343 123.803 120.570 -0.183 0.000 2.474 114 I HA 0.322 4.521 4.170 0.048 0.000 0.294 114 I C 0.150 176.203 176.117 -0.107 0.000 1.005 114 I CA -0.775 60.372 61.300 -0.255 0.000 1.113 114 I CB 1.891 39.660 38.000 -0.386 0.000 1.289 114 I HN 0.515 nan 8.210 nan 0.000 0.436 115 T N 3.271 117.746 114.554 -0.131 0.000 2.925 115 T HA 0.752 5.131 4.350 0.048 0.000 0.285 115 T C -0.681 173.989 174.700 -0.050 0.000 1.021 115 T CA -0.540 61.497 62.100 -0.105 0.000 1.042 115 T CB 1.810 70.609 68.868 -0.115 0.000 1.037 115 T HN 0.511 nan 8.240 nan 0.000 0.481 116 Y N -0.341 119.839 120.300 -0.201 0.000 2.605 116 Y HA 0.841 5.421 4.550 0.050 0.000 0.343 116 Y C -0.616 175.247 175.900 -0.061 0.000 1.036 116 Y CA -1.617 56.398 58.100 -0.141 0.000 1.065 116 Y CB 1.801 40.105 38.460 -0.261 0.000 1.288 116 Y HN 0.952 nan 8.280 nan 0.000 0.481 117 R N 2.526 123.103 120.500 0.129 0.000 2.604 117 R HA 0.600 4.968 4.340 0.048 0.000 0.281 117 R C -2.046 174.332 176.300 0.131 0.000 1.020 117 R CA -0.747 55.376 56.100 0.039 0.000 0.899 117 R CB 1.623 31.933 30.300 0.017 0.000 1.205 117 R HN 0.944 nan 8.270 nan 0.000 0.450 118 I N 4.412 125.030 120.570 0.079 0.000 2.301 118 I HA 0.064 4.263 4.170 0.048 0.000 0.292 118 I C 1.071 177.155 176.117 -0.055 0.000 1.046 118 I CA -0.311 60.975 61.300 -0.023 0.000 1.282 118 I CB 1.297 39.191 38.000 -0.176 0.000 1.409 118 I HN 0.745 nan 8.210 nan 0.000 0.484 119 N N 5.519 124.211 118.700 -0.013 0.000 2.120 119 N HA -0.148 4.621 4.740 0.048 0.000 0.188 119 N C 0.121 175.649 175.510 0.030 0.000 1.024 119 N CA 1.315 54.380 53.050 0.026 0.000 0.852 119 N CB 0.260 38.773 38.487 0.042 0.000 1.003 119 N HN 0.808 nan 8.380 nan 0.000 0.424 120 N N -2.409 116.282 118.700 -0.014 0.000 3.046 120 N HA 0.061 4.830 4.740 0.048 0.000 0.243 120 N C -1.909 173.580 175.510 -0.034 0.000 1.452 120 N CA -0.570 52.520 53.050 0.067 0.000 0.882 120 N CB 0.459 39.026 38.487 0.134 0.000 1.425 120 N HN -0.049 nan 8.380 nan 0.000 0.517 121 Y N -0.242 120.095 120.300 0.062 0.000 2.364 121 Y HA 0.363 4.944 4.550 0.051 0.000 0.340 121 Y C 0.940 176.622 175.900 -0.364 0.000 0.975 121 Y CA -0.595 57.426 58.100 -0.131 0.000 1.089 121 Y CB 2.044 40.449 38.460 -0.091 0.000 1.192 121 Y HN 0.588 nan 8.280 nan 0.000 0.454 122 T N 5.260 119.311 114.554 -0.839 0.000 2.916 122 T HA 0.076 4.455 4.350 0.048 0.000 0.303 122 T C -1.458 173.096 174.700 -0.243 0.000 1.025 122 T CA -1.331 60.373 62.100 -0.660 0.000 1.142 122 T CB 0.595 68.860 68.868 -1.006 0.000 0.947 122 T HN 0.504 nan 8.240 nan 0.000 0.544 123 P HA 0.083 nan 4.420 nan 0.000 0.242 123 P C 0.354 177.664 177.300 0.016 0.000 1.197 123 P CA 0.342 63.434 63.100 -0.014 0.000 0.765 123 P CB 0.257 31.977 31.700 0.032 0.000 0.936 124 D N -0.542 119.843 120.400 -0.026 0.000 2.312 124 D HA 0.050 4.719 4.640 0.048 0.000 0.211 124 D C 1.083 177.302 176.300 -0.135 0.000 0.964 124 D CA 1.060 55.033 54.000 -0.045 0.000 0.877 124 D CB 0.018 40.623 40.800 -0.325 0.000 0.924 124 D HN 0.299 nan 8.370 nan 0.000 0.515 125 M N -0.017 119.515 119.600 -0.114 0.000 2.658 125 M HA 0.247 4.755 4.480 0.048 0.000 0.295 125 M C -0.579 175.696 176.300 -0.041 0.000 1.248 125 M CA -0.936 54.313 55.300 -0.084 0.000 0.843 125 M CB 2.205 34.743 32.600 -0.104 0.000 1.749 125 M HN -0.348 nan 8.290 nan 0.000 0.464 126 N N 1.580 120.270 118.700 -0.016 0.000 2.454 126 N HA 0.068 4.837 4.740 0.048 0.000 0.254 126 N C 0.585 176.076 175.510 -0.032 0.000 1.228 126 N CA 0.054 53.090 53.050 -0.022 0.000 0.900 126 N CB 0.795 39.278 38.487 -0.006 0.000 1.089 126 N HN 0.516 nan 8.380 nan 0.000 0.449 127 R N 2.109 122.552 120.500 -0.095 0.000 2.083 127 R HA -0.199 4.170 4.340 0.048 0.000 0.237 127 R C 1.702 177.980 176.300 -0.036 0.000 1.137 127 R CA 1.518 57.507 56.100 -0.185 0.000 0.951 127 R CB -0.506 29.554 30.300 -0.400 0.000 0.851 127 R HN 0.787 nan 8.270 nan 0.000 0.434 128 E N 0.555 120.740 120.200 -0.025 0.000 2.265 128 E HA -0.166 4.213 4.350 0.048 0.000 0.196 128 E C 0.713 177.371 176.600 0.097 0.000 0.996 128 E CA 1.303 57.723 56.400 0.034 0.000 0.832 128 E CB -0.082 29.616 29.700 -0.003 0.000 0.756 128 E HN 0.205 nan 8.360 nan 0.000 0.491 129 D N 0.877 121.326 120.400 0.081 0.000 2.194 129 D HA -0.049 4.620 4.640 0.048 0.000 0.204 129 D C 2.154 178.536 176.300 0.137 0.000 0.964 129 D CA 0.676 54.746 54.000 0.118 0.000 0.846 129 D CB 0.089 40.932 40.800 0.072 0.000 0.962 129 D HN 0.108 nan 8.370 nan 0.000 0.490 130 V N 1.687 121.678 119.914 0.128 0.000 2.295 130 V HA -0.228 3.921 4.120 0.048 0.000 0.246 130 V C 1.913 178.122 176.094 0.192 0.000 1.049 130 V CA 1.725 64.112 62.300 0.145 0.000 1.024 130 V CB -0.400 31.566 31.823 0.238 0.000 0.648 130 V HN 0.061 nan 8.190 nan 0.000 0.447 131 D N -1.093 119.475 120.400 0.279 0.000 2.104 131 D HA -0.230 4.439 4.640 0.048 0.000 0.194 131 D C 1.941 178.402 176.300 0.267 0.000 0.994 131 D CA 1.875 56.048 54.000 0.288 0.000 0.830 131 D CB -0.352 40.612 40.800 0.273 0.000 0.959 131 D HN 0.608 nan 8.370 nan 0.000 0.452 132 Y N 1.088 121.452 120.300 0.107 0.000 2.200 132 Y HA -0.169 4.411 4.550 0.050 0.000 0.290 132 Y C 2.359 178.302 175.900 0.073 0.000 1.137 132 Y CA 1.544 59.691 58.100 0.079 0.000 1.163 132 Y CB -0.021 38.462 38.460 0.039 0.000 0.988 132 Y HN -0.045 nan 8.280 nan 0.000 0.518 133 A N 0.541 123.383 122.820 0.037 0.000 1.883 133 A HA -0.211 4.138 4.320 0.048 0.000 0.217 133 A C 2.039 179.618 177.584 -0.008 0.000 1.186 133 A CA 1.966 54.002 52.037 -0.000 0.000 0.624 133 A CB -0.886 18.143 19.000 0.049 0.000 0.822 133 A HN 0.512 nan 8.150 nan 0.000 0.444 134 I N -0.483 120.066 120.570 -0.035 0.000 2.252 134 I HA -0.161 4.037 4.170 0.048 0.000 0.245 134 I C 2.518 178.616 176.117 -0.032 0.000 1.102 134 I CA 1.670 62.904 61.300 -0.110 0.000 1.385 134 I CB -1.271 36.692 38.000 -0.062 0.000 1.064 134 I HN 0.475 nan 8.210 nan 0.000 0.414 135 R N 1.276 121.828 120.500 0.086 0.000 2.080 135 R HA -0.180 4.189 4.340 0.048 0.000 0.236 135 R C 2.279 178.610 176.300 0.052 0.000 1.137 135 R CA 1.427 57.626 56.100 0.164 0.000 0.943 135 R CB 0.016 30.430 30.300 0.190 0.000 0.846 135 R HN 0.088 nan 8.270 nan 0.000 0.431 136 K N 0.369 120.689 120.400 -0.132 0.000 2.103 136 K HA -0.099 4.250 4.320 0.048 0.000 0.207 136 K C 1.978 178.675 176.600 0.162 0.000 1.048 136 K CA 1.472 57.690 56.287 -0.115 0.000 0.930 136 K CB -0.455 31.764 32.500 -0.470 0.000 0.716 136 K HN 0.342 nan 8.250 nan 0.000 0.444 137 A N 0.231 123.115 122.820 0.105 0.000 1.930 137 A HA -0.091 4.258 4.320 0.048 0.000 0.217 137 A C 2.145 179.565 177.584 -0.272 0.000 1.175 137 A CA 1.059 52.979 52.037 -0.196 0.000 0.627 137 A CB -0.681 18.063 19.000 -0.426 0.000 0.815 137 A HN 0.209 nan 8.150 nan 0.000 0.443 138 F N 0.001 119.823 119.950 -0.213 0.000 2.186 138 F HA -0.186 4.372 4.527 0.052 0.000 0.299 138 F C 2.767 178.556 175.800 -0.017 0.000 1.090 138 F CA 1.775 59.569 58.000 -0.343 0.000 1.307 138 F CB -0.219 38.435 39.000 -0.577 0.000 1.019 138 F HN 0.267 nan 8.300 nan 0.000 0.489 139 Q N -0.265 119.663 119.800 0.214 0.000 2.170 139 Q HA -0.173 4.196 4.340 0.048 0.000 0.203 139 Q C 2.358 178.436 176.000 0.131 0.000 0.976 139 Q CA 1.474 57.401 55.803 0.208 0.000 0.858 139 Q CB -0.364 28.458 28.738 0.139 0.000 0.907 139 Q HN 0.268 nan 8.270 nan 0.000 0.433 140 V N -0.442 119.479 119.914 0.012 0.000 2.324 140 V HA -0.280 3.869 4.120 0.048 0.000 0.250 140 V C 1.470 177.424 176.094 -0.233 0.000 1.060 140 V CA 2.037 64.234 62.300 -0.173 0.000 1.042 140 V CB -0.528 31.055 31.823 -0.399 0.000 0.650 140 V HN 0.503 nan 8.190 nan 0.000 0.450 141 W N 0.013 121.388 121.300 0.125 0.000 2.576 141 W HA -0.035 4.654 4.660 0.048 0.000 0.275 141 W C 2.738 179.411 176.519 0.257 0.000 1.241 141 W CA 0.832 58.279 57.345 0.170 0.000 1.328 141 W CB -0.420 29.120 29.460 0.133 0.000 1.092 141 W HN 0.286 nan 8.180 nan 0.000 0.586 142 S N -0.147 115.879 115.700 0.544 0.000 2.522 142 S HA -0.094 4.405 4.470 0.048 0.000 0.227 142 S C 1.417 176.131 174.600 0.191 0.000 0.986 142 S CA 0.759 59.171 58.200 0.353 0.000 0.929 142 S CB -0.508 62.899 63.200 0.345 0.000 0.769 142 S HN 0.168 nan 8.310 nan 0.000 0.529 143 N N 1.932 120.731 118.700 0.166 0.000 2.381 143 N HA -0.026 4.743 4.740 0.048 0.000 0.182 143 N C 1.363 176.926 175.510 0.088 0.000 1.025 143 N CA 1.453 54.559 53.050 0.094 0.000 0.888 143 N CB -0.023 38.497 38.487 0.055 0.000 0.965 143 N HN 0.666 nan 8.380 nan 0.000 0.438 144 V N -3.746 116.247 119.914 0.133 0.000 3.252 144 V HA 0.388 4.537 4.120 0.048 0.000 0.320 144 V C 0.333 176.529 176.094 0.169 0.000 1.459 144 V CA -0.071 62.310 62.300 0.134 0.000 1.095 144 V CB -0.049 31.857 31.823 0.139 0.000 0.997 144 V HN 0.144 nan 8.190 nan 0.000 0.469 145 T N -3.352 111.296 114.554 0.156 0.000 2.804 145 T HA 0.658 5.037 4.350 0.048 0.000 0.290 145 T C -2.723 172.002 174.700 0.041 0.000 1.099 145 T CA -1.129 61.052 62.100 0.134 0.000 1.011 145 T CB 1.536 70.481 68.868 0.127 0.000 1.291 145 T HN -0.001 nan 8.240 nan 0.000 0.523 146 P HA 0.330 nan 4.420 nan 0.000 0.249 146 P C 0.039 177.226 177.300 -0.188 0.000 1.229 146 P CA -0.155 62.877 63.100 -0.114 0.000 0.788 146 P CB -0.142 31.455 31.700 -0.173 0.000 1.072 147 L N 0.179 121.286 121.223 -0.193 0.000 2.452 147 L HA 0.187 4.556 4.340 0.048 0.000 0.267 147 L C 0.903 177.451 176.870 -0.538 0.000 1.188 147 L CA 0.126 54.709 54.840 -0.428 0.000 0.821 147 L CB 0.293 41.962 42.059 -0.650 0.000 1.102 147 L HN -0.187 nan 8.230 nan 0.000 0.470 148 K N 2.572 122.572 120.400 -0.667 0.000 2.397 148 K HA 0.533 4.882 4.320 0.048 0.000 0.253 148 K C -1.258 174.999 176.600 -0.572 0.000 0.932 148 K CA -0.480 55.519 56.287 -0.481 0.000 0.795 148 K CB 2.129 34.447 32.500 -0.304 0.000 1.159 148 K HN 0.171 nan 8.250 nan 0.000 0.424 149 F N 0.320 120.264 119.950 -0.009 0.000 2.495 149 F HA 0.408 4.966 4.527 0.050 0.000 0.327 149 F C 0.315 176.099 175.800 -0.027 0.000 1.103 149 F CA -0.505 57.449 58.000 -0.077 0.000 0.949 149 F CB 2.119 41.006 39.000 -0.187 0.000 1.142 149 F HN 0.212 nan 8.300 nan 0.000 0.457 150 S N 1.974 117.718 115.700 0.073 0.000 2.571 150 S HA 0.354 4.853 4.470 0.048 0.000 0.284 150 S C -0.858 173.475 174.600 -0.445 0.000 1.128 150 S CA -1.087 57.061 58.200 -0.087 0.000 0.970 150 S CB 1.884 65.045 63.200 -0.066 0.000 1.039 150 S HN 0.555 nan 8.310 nan 0.000 0.485 151 K N 3.543 123.548 120.400 -0.659 0.000 2.339 151 K HA 0.448 4.796 4.320 0.048 0.000 0.286 151 K C -0.349 175.999 176.600 -0.420 0.000 1.050 151 K CA -0.366 55.359 56.287 -0.935 0.000 0.956 151 K CB 0.153 32.233 32.500 -0.700 0.000 0.990 151 K HN 0.717 nan 8.250 nan 0.000 0.475 152 I N 0.998 121.358 120.570 -0.350 0.000 2.693 152 I HA 0.357 4.556 4.170 0.048 0.000 0.303 152 I C -0.474 175.574 176.117 -0.115 0.000 1.025 152 I CA -0.802 60.394 61.300 -0.173 0.000 1.086 152 I CB 2.219 40.140 38.000 -0.132 0.000 1.268 152 I HN 0.652 nan 8.210 nan 0.000 0.440 153 N N 1.152 119.816 118.700 -0.060 0.000 2.184 153 N HA 0.148 4.917 4.740 0.048 0.000 0.206 153 N C -0.265 175.244 175.510 -0.001 0.000 1.151 153 N CA 0.010 53.050 53.050 -0.016 0.000 0.878 153 N CB 0.920 39.407 38.487 -0.001 0.000 1.014 153 N HN 0.753 nan 8.380 nan 0.000 0.512 154 T N -0.919 113.626 114.554 -0.014 0.000 2.821 154 T HA 0.573 4.952 4.350 0.048 0.000 0.306 154 T C -0.438 174.256 174.700 -0.010 0.000 1.313 154 T CA 0.236 62.334 62.100 -0.004 0.000 1.012 154 T CB 1.161 70.028 68.868 -0.002 0.000 1.298 154 T HN 0.309 nan 8.240 nan 0.000 0.502 155 G N 2.123 110.922 108.800 -0.001 0.000 2.681 155 G HA2 -0.130 3.859 3.960 0.048 0.000 0.220 155 G HA3 -0.130 3.859 3.960 0.048 0.000 0.220 155 G C -0.216 174.686 174.900 0.003 0.000 1.353 155 G CA -0.033 45.066 45.100 -0.001 0.000 0.872 155 G HN 0.975 nan 8.290 nan 0.000 0.557 156 M N 1.315 120.917 119.600 0.004 0.000 2.108 156 M HA 0.605 5.114 4.480 0.048 0.000 0.347 156 M C 0.667 176.971 176.300 0.007 0.000 1.326 156 M CA 0.026 55.334 55.300 0.014 0.000 1.126 156 M CB 0.218 32.829 32.600 0.019 0.000 1.606 156 M HN 1.455 nan 8.290 nan 0.000 0.462 157 A N 3.996 126.825 122.820 0.015 0.000 2.264 157 A HA 0.329 4.678 4.320 0.048 0.000 0.304 157 A C 0.434 178.030 177.584 0.020 0.000 1.100 157 A CA -0.675 51.364 52.037 0.002 0.000 0.839 157 A CB 0.520 19.531 19.000 0.019 0.000 1.121 157 A HN 0.898 nan 8.150 nan 0.000 0.496 158 D N 0.025 120.403 120.400 -0.037 0.000 2.097 158 D HA -0.020 4.649 4.640 0.048 0.000 0.197 158 D C 0.215 176.564 176.300 0.082 0.000 0.984 158 D CA 1.659 55.618 54.000 -0.067 0.000 0.826 158 D CB 0.001 40.499 40.800 -0.503 0.000 0.973 158 D HN 0.491 nan 8.370 nan 0.000 0.460 159 I N 1.618 122.239 120.570 0.085 0.000 2.354 159 I HA 0.144 4.343 4.170 0.048 0.000 0.286 159 I C -0.699 175.547 176.117 0.216 0.000 1.007 159 I CA -0.803 60.624 61.300 0.212 0.000 1.167 159 I CB 1.987 40.161 38.000 0.290 0.000 1.320 159 I HN -0.161 nan 8.210 nan 0.000 0.458 160 L N 8.524 129.862 121.223 0.192 0.000 2.275 160 L HA 0.452 4.821 4.340 0.048 0.000 0.288 160 L C -0.447 176.539 176.870 0.193 0.000 1.046 160 L CA -0.184 54.761 54.840 0.175 0.000 0.805 160 L CB 1.408 43.558 42.059 0.151 0.000 1.193 160 L HN 0.268 nan 8.230 nan 0.000 0.426 161 V N 6.313 126.325 119.914 0.163 0.000 2.383 161 V HA 0.513 4.662 4.120 0.048 0.000 0.275 161 V C -0.276 175.826 176.094 0.013 0.000 1.036 161 V CA -0.470 61.894 62.300 0.107 0.000 0.889 161 V CB 1.528 33.383 31.823 0.054 0.000 0.985 161 V HN 0.543 nan 8.190 nan 0.000 0.459 162 V N 5.633 125.543 119.914 -0.007 0.000 2.709 162 V HA 0.535 4.684 4.120 0.048 0.000 0.308 162 V C -0.809 175.144 176.094 -0.235 0.000 1.062 162 V CA -0.668 61.586 62.300 -0.076 0.000 0.901 162 V CB 2.042 33.780 31.823 -0.141 0.000 1.003 162 V HN 0.653 nan 8.190 nan 0.000 0.425 163 F N 2.971 122.917 119.950 -0.006 0.000 2.420 163 F HA 0.840 5.399 4.527 0.055 0.000 0.342 163 F C 0.512 176.323 175.800 0.018 0.000 1.113 163 F CA -0.148 57.859 58.000 0.012 0.000 1.059 163 F CB 1.828 40.808 39.000 -0.033 0.000 1.128 163 F HN 0.646 nan 8.300 nan 0.000 0.475 164 A N 3.796 126.727 122.820 0.185 0.000 2.612 164 A HA 0.885 5.234 4.320 0.048 0.000 0.293 164 A C -1.213 176.514 177.584 0.238 0.000 1.075 164 A CA -1.127 50.991 52.037 0.135 0.000 0.680 164 A CB 1.855 20.799 19.000 -0.093 0.000 1.279 164 A HN 0.825 nan 8.150 nan 0.000 0.411 165 R N 0.522 121.176 120.500 0.258 0.000 2.854 165 R HA 0.822 5.191 4.340 0.048 0.000 0.271 165 R C 0.688 177.213 176.300 0.375 0.000 0.996 165 R CA -0.178 56.114 56.100 0.320 0.000 0.961 165 R CB 0.956 31.379 30.300 0.205 0.000 1.182 165 R HN 2.379 nan 8.270 nan 0.000 0.479 166 G N 1.077 110.121 108.800 0.407 0.000 2.627 166 G HA2 -0.319 3.670 3.960 0.048 0.000 0.312 166 G HA3 -0.319 3.670 3.960 0.048 0.000 0.312 166 G C -0.018 175.096 174.900 0.357 0.000 1.299 166 G CA 0.230 45.530 45.100 0.333 0.000 0.989 166 G HN 1.088 nan 8.290 nan 0.000 0.547 167 A N 1.308 124.247 122.820 0.199 0.000 2.451 167 A HA 0.552 4.901 4.320 0.048 0.000 0.266 167 A C 0.787 178.454 177.584 0.138 0.000 1.119 167 A CA 1.057 53.149 52.037 0.091 0.000 0.786 167 A CB -0.241 18.781 19.000 0.036 0.000 1.061 167 A HN 1.813 nan 8.150 nan 0.000 0.503 168 H N 1.854 120.946 119.070 0.037 0.000 2.885 168 H HA 0.385 4.964 4.556 0.038 0.000 0.237 168 H C 0.622 175.970 175.328 0.035 0.000 1.229 168 H CA 0.195 56.265 56.048 0.037 0.000 0.947 168 H CB -0.376 29.409 29.762 0.039 0.000 2.223 168 H HN 1.520 nan 8.280 nan 0.000 0.628 169 G N 1.572 110.300 108.800 -0.120 0.000 2.144 169 G HA2 -0.253 3.736 3.960 0.048 0.000 0.218 169 G HA3 -0.253 3.736 3.960 0.048 0.000 0.218 169 G C -0.468 174.411 174.900 -0.034 0.000 0.988 169 G CA 0.273 45.350 45.100 -0.038 0.000 0.659 169 G HN 0.791 nan 8.290 nan 0.000 0.522 170 D N -1.435 118.906 120.400 -0.098 0.000 2.781 170 D HA 0.561 5.230 4.640 0.048 0.000 0.295 170 D C -0.264 176.027 176.300 -0.016 0.000 1.143 170 D CA -0.686 53.335 54.000 0.035 0.000 1.076 170 D CB 0.257 41.231 40.800 0.289 0.000 1.444 170 D HN -0.182 nan 8.370 nan 0.000 0.567 171 D N -1.732 118.728 120.400 0.099 0.000 2.561 171 D HA 0.112 4.781 4.640 0.048 0.000 0.232 171 D C -0.672 175.465 176.300 -0.271 0.000 1.198 171 D CA -0.057 53.903 54.000 -0.066 0.000 0.826 171 D CB -0.284 40.476 40.800 -0.067 0.000 0.992 171 D HN 0.299 nan 8.370 nan 0.000 0.490 172 H N -0.093 118.803 119.070 -0.291 0.000 2.439 172 H HA 0.394 4.934 4.556 -0.026 0.000 0.230 172 H C -0.080 174.987 175.328 -0.436 0.000 1.420 172 H CA -0.651 55.127 56.048 -0.451 0.000 1.305 172 H CB 0.599 29.792 29.762 -0.949 0.000 1.667 172 H HN 0.074 nan 8.280 nan 0.000 0.515 173 A N 1.594 124.283 122.820 -0.218 0.000 2.565 173 A HA 0.155 4.503 4.320 0.048 0.000 0.237 173 A C 0.021 177.634 177.584 0.049 0.000 1.053 173 A CA 0.291 52.269 52.037 -0.098 0.000 0.755 173 A CB -0.139 18.844 19.000 -0.028 0.000 0.980 173 A HN 0.446 nan 8.150 nan 0.000 0.506 174 F N 0.400 120.530 119.950 0.300 0.000 2.375 174 F HA 0.291 4.834 4.527 0.026 0.000 0.313 174 F C 1.192 177.071 175.800 0.133 0.000 1.176 174 F CA -0.139 57.992 58.000 0.218 0.000 1.142 174 F CB 1.128 40.260 39.000 0.220 0.000 1.275 174 F HN 0.724 nan 8.300 nan 0.000 0.544 175 D N -0.387 120.215 120.400 0.337 0.000 2.535 175 D HA 0.342 5.011 4.640 0.048 0.000 0.229 175 D C 0.493 176.865 176.300 0.119 0.000 1.238 175 D CA 0.151 54.259 54.000 0.180 0.000 0.824 175 D CB 0.202 41.088 40.800 0.144 0.000 1.045 175 D HN 0.777 nan 8.370 nan 0.000 0.500 176 G N 1.010 109.883 108.800 0.122 0.000 2.725 176 G HA2 -0.258 3.731 3.960 0.048 0.000 0.220 176 G HA3 -0.258 3.731 3.960 0.048 0.000 0.220 176 G C -0.487 174.425 174.900 0.020 0.000 1.357 176 G CA -0.483 44.656 45.100 0.066 0.000 0.866 176 G HN 0.492 nan 8.290 nan 0.000 0.548 177 K N 0.757 121.154 120.400 -0.004 0.000 2.489 177 K HA 0.471 4.820 4.320 0.048 0.000 0.278 177 K C 1.222 177.797 176.600 -0.042 0.000 1.000 177 K CA 1.423 57.684 56.287 -0.043 0.000 1.012 177 K CB -0.157 32.317 32.500 -0.043 0.000 0.903 177 K HN 2.552 nan 8.250 nan 0.000 0.485 178 G N 2.349 111.102 108.800 -0.077 0.000 2.681 178 G HA2 0.018 4.006 3.960 0.048 0.000 0.220 178 G HA3 0.018 4.006 3.960 0.048 0.000 0.220 178 G C 0.531 175.412 174.900 -0.032 0.000 1.353 178 G CA -0.390 44.674 45.100 -0.060 0.000 0.872 178 G HN 1.392 nan 8.290 nan 0.000 0.557 179 G N -0.633 108.161 108.800 -0.009 0.000 2.622 179 G HA2 -0.178 3.811 3.960 0.048 0.000 0.307 179 G HA3 -0.178 3.811 3.960 0.048 0.000 0.307 179 G C 0.750 175.666 174.900 0.025 0.000 1.226 179 G CA 0.811 45.921 45.100 0.017 0.000 0.997 179 G HN 1.759 nan 8.290 nan 0.000 0.551 180 I N 2.311 122.925 120.570 0.074 0.000 2.517 180 I HA 0.145 4.344 4.170 0.048 0.000 0.285 180 I C 1.608 177.760 176.117 0.059 0.000 1.106 180 I CA 0.019 61.397 61.300 0.129 0.000 1.402 180 I CB 0.708 38.871 38.000 0.271 0.000 1.399 180 I HN 0.391 nan 8.210 nan 0.000 0.535 181 L N 6.503 127.747 121.223 0.035 0.000 2.357 181 L HA 0.411 4.780 4.340 0.048 0.000 0.211 181 L C 0.778 177.668 176.870 0.034 0.000 1.075 181 L CA 0.196 55.031 54.840 -0.008 0.000 0.830 181 L CB -0.069 41.991 42.059 0.002 0.000 0.996 181 L HN 0.772 nan 8.230 nan 0.000 0.467 182 A N -0.821 122.048 122.820 0.081 0.000 2.544 182 A HA 0.600 4.949 4.320 0.048 0.000 0.291 182 A C -1.712 175.979 177.584 0.177 0.000 1.055 182 A CA -0.527 51.504 52.037 -0.010 0.000 0.651 182 A CB 0.901 19.651 19.000 -0.416 0.000 1.296 182 A HN 0.398 nan 8.150 nan 0.000 0.431 183 H N -1.520 117.523 119.070 -0.045 0.000 3.014 183 H HA 0.932 5.524 4.556 0.059 0.000 0.337 183 H C -0.822 174.240 175.328 -0.443 0.000 1.320 183 H CA -0.300 55.620 56.048 -0.214 0.000 1.128 183 H CB 1.231 30.849 29.762 -0.239 0.000 1.862 183 H HN 1.890 nan 8.280 nan 0.000 0.536 184 A N 1.119 123.626 122.820 -0.522 0.000 2.594 184 A HA 0.674 5.023 4.320 0.048 0.000 0.291 184 A C -1.886 175.339 177.584 -0.598 0.000 1.105 184 A CA -0.842 50.863 52.037 -0.553 0.000 0.694 184 A CB 1.200 20.044 19.000 -0.260 0.000 1.291 184 A HN 0.431 nan 8.150 nan 0.000 0.410 185 F N 0.501 120.306 119.950 -0.242 0.000 2.458 185 F HA 0.594 5.182 4.527 0.102 0.000 0.330 185 F C 1.265 176.981 175.800 -0.139 0.000 1.082 185 F CA 0.046 57.925 58.000 -0.202 0.000 0.995 185 F CB 1.894 40.783 39.000 -0.184 0.000 1.170 185 F HN 0.789 nan 8.300 nan 0.000 0.478 186 G N 1.468 110.278 108.800 0.016 0.000 2.667 186 G HA2 0.374 4.363 3.960 0.048 0.000 0.250 186 G HA3 0.374 4.363 3.960 0.048 0.000 0.250 186 G C -2.780 172.019 174.900 -0.167 0.000 1.212 186 G CA -1.355 43.700 45.100 -0.075 0.000 0.874 186 G HN 0.317 nan 8.290 nan 0.000 0.561 187 P HA 0.348 nan 4.420 nan 0.000 0.264 187 P C 0.511 177.415 177.300 -0.660 0.000 1.183 187 P CA 1.065 63.562 63.100 -1.004 0.000 0.763 187 P CB 1.009 31.923 31.700 -1.309 0.000 0.807 188 G N 0.777 109.188 108.800 -0.648 0.000 2.320 188 G HA2 0.356 4.345 3.960 0.048 0.000 0.297 188 G HA3 0.356 4.345 3.960 0.048 0.000 0.297 188 G C -0.761 174.097 174.900 -0.071 0.000 1.344 188 G CA -0.354 44.579 45.100 -0.279 0.000 0.851 188 G HN 0.527 nan 8.290 nan 0.000 0.567 189 S N -0.568 115.119 115.700 -0.023 0.000 2.608 189 S HA 0.709 5.208 4.470 0.048 0.000 0.261 189 S C 1.563 176.168 174.600 0.009 0.000 1.314 189 S CA 1.002 59.225 58.200 0.039 0.000 0.992 189 S CB 1.011 64.223 63.200 0.019 0.000 0.935 189 S HN 2.848 nan 8.310 nan 0.000 0.564 190 G N 1.706 110.521 108.800 0.024 0.000 2.574 190 G HA2 -0.364 3.625 3.960 0.048 0.000 0.301 190 G HA3 -0.364 3.625 3.960 0.048 0.000 0.301 190 G C 0.799 175.676 174.900 -0.038 0.000 1.166 190 G CA 0.658 45.749 45.100 -0.015 0.000 0.971 190 G HN 1.771 nan 8.290 nan 0.000 0.542 191 I N 1.284 121.762 120.570 -0.153 0.000 3.001 191 I HA 0.397 4.596 4.170 0.048 0.000 0.268 191 I C 1.586 177.551 176.117 -0.254 0.000 1.267 191 I CA 0.756 61.883 61.300 -0.288 0.000 1.472 191 I CB -0.958 36.675 38.000 -0.611 0.000 1.089 191 I HN 0.784 nan 8.210 nan 0.000 0.468 192 G N 1.155 109.881 108.800 -0.123 0.000 2.321 192 G HA2 0.299 4.288 3.960 0.048 0.000 0.237 192 G HA3 0.299 4.288 3.960 0.048 0.000 0.237 192 G C 1.075 176.085 174.900 0.185 0.000 1.282 192 G CA 0.280 45.372 45.100 -0.013 0.000 0.886 192 G HN 0.833 nan 8.290 nan 0.000 0.528 193 G N 2.010 110.956 108.800 0.243 0.000 2.267 193 G HA2 -0.276 3.713 3.960 0.048 0.000 0.257 193 G HA3 -0.276 3.713 3.960 0.048 0.000 0.257 193 G C 0.307 175.377 174.900 0.283 0.000 0.998 193 G CA 0.511 45.867 45.100 0.427 0.000 0.620 193 G HN 0.825 nan 8.290 nan 0.000 0.529 194 D N 1.155 121.688 120.400 0.222 0.000 2.372 194 D HA 0.591 5.260 4.640 0.048 0.000 0.243 194 D C 0.501 176.794 176.300 -0.011 0.000 1.121 194 D CA 1.086 55.174 54.000 0.147 0.000 0.898 194 D CB 1.334 42.216 40.800 0.136 0.000 1.202 194 D HN 0.885 nan 8.370 nan 0.000 0.428 195 A N 2.410 125.211 122.820 -0.032 0.000 2.319 195 A HA 0.471 4.820 4.320 0.048 0.000 0.310 195 A C -1.001 176.480 177.584 -0.172 0.000 1.152 195 A CA -0.626 51.268 52.037 -0.237 0.000 0.783 195 A CB 0.651 19.569 19.000 -0.136 0.000 1.184 195 A HN 0.670 nan 8.150 nan 0.000 0.474 196 H N 1.112 119.806 119.070 -0.627 0.000 2.505 196 H HA 0.521 5.108 4.556 0.050 0.000 0.338 196 H C -1.546 173.430 175.328 -0.587 0.000 1.057 196 H CA -0.425 55.359 56.048 -0.441 0.000 1.202 196 H CB 1.736 31.274 29.762 -0.374 0.000 1.466 196 H HN 0.597 nan 8.280 nan 0.000 0.499 197 F N 1.251 121.051 119.950 -0.250 0.000 2.458 197 F HA 0.086 4.657 4.527 0.074 0.000 0.336 197 F C 0.417 176.051 175.800 -0.277 0.000 1.114 197 F CA -0.952 56.797 58.000 -0.419 0.000 0.987 197 F CB 1.313 39.623 39.000 -1.149 0.000 1.130 197 F HN 0.512 nan 8.300 nan 0.000 0.458 198 D N 2.579 122.737 120.400 -0.403 0.000 2.358 198 D HA -0.021 4.647 4.640 0.048 0.000 0.258 198 D C 1.021 177.456 176.300 0.225 0.000 1.223 198 D CA 0.324 53.900 54.000 -0.708 0.000 0.886 198 D CB 1.042 41.236 40.800 -1.009 0.000 1.120 198 D HN 0.591 nan 8.370 nan 0.000 0.482 199 E N 2.514 122.867 120.200 0.256 0.000 2.338 199 E HA -0.135 4.244 4.350 0.048 0.000 0.197 199 E C 0.701 177.422 176.600 0.202 0.000 1.007 199 E CA 0.895 57.513 56.400 0.363 0.000 0.849 199 E CB 0.147 30.010 29.700 0.272 0.000 0.774 199 E HN 0.436 nan 8.360 nan 0.000 0.506 200 D N 0.676 121.133 120.400 0.094 0.000 2.348 200 D HA -0.073 4.596 4.640 0.048 0.000 0.216 200 D C 0.090 176.357 176.300 -0.055 0.000 0.970 200 D CA 0.525 54.543 54.000 0.031 0.000 0.889 200 D CB 0.058 40.878 40.800 0.034 0.000 0.912 200 D HN 0.255 nan 8.370 nan 0.000 0.524 201 E N -0.015 120.090 120.200 -0.157 0.000 2.342 201 E HA 0.160 4.539 4.350 0.048 0.000 0.257 201 E C -0.348 175.992 176.600 -0.434 0.000 1.150 201 E CA -0.590 55.548 56.400 -0.437 0.000 0.926 201 E CB 0.697 29.828 29.700 -0.949 0.000 1.074 201 E HN -0.047 nan 8.360 nan 0.000 0.449 202 F N 1.283 120.861 119.950 -0.620 0.000 2.325 202 F HA 0.291 4.846 4.527 0.047 0.000 0.369 202 F C -1.083 174.426 175.800 -0.486 0.000 1.095 202 F CA -1.169 56.586 58.000 -0.409 0.000 1.082 202 F CB 0.338 39.206 39.000 -0.219 0.000 1.289 202 F HN 0.306 nan 8.300 nan 0.000 0.462 203 W N 5.108 126.071 121.300 -0.561 0.000 2.238 203 W HA 0.477 5.157 4.660 0.034 0.000 0.321 203 W C 0.331 176.442 176.519 -0.680 0.000 1.293 203 W CA -0.134 56.937 57.345 -0.458 0.000 1.204 203 W CB 1.339 30.632 29.460 -0.279 0.000 1.167 203 W HN 0.614 nan 8.180 nan 0.000 0.553 204 T N -2.426 111.979 114.554 -0.247 0.000 2.812 204 T HA 0.326 4.705 4.350 0.048 0.000 0.294 204 T C 0.661 175.241 174.700 -0.199 0.000 1.159 204 T CA -0.295 61.568 62.100 -0.396 0.000 1.008 204 T CB 1.361 69.738 68.868 -0.817 0.000 1.289 204 T HN 0.410 nan 8.240 nan 0.000 0.514 205 T N -1.721 112.718 114.554 -0.191 0.000 3.129 205 T HA 0.181 4.559 4.350 0.048 0.000 0.251 205 T C 0.870 175.627 174.700 0.096 0.000 1.117 205 T CA 0.580 62.692 62.100 0.021 0.000 1.034 205 T CB -0.795 68.142 68.868 0.117 0.000 0.968 205 T HN 0.929 nan 8.240 nan 0.000 0.526 206 H N -0.276 118.862 119.070 0.113 0.000 3.971 206 H HA 0.524 5.110 4.556 0.050 0.000 0.370 206 H C 1.205 176.483 175.328 -0.084 0.000 1.647 206 H CA -0.021 56.069 56.048 0.070 0.000 1.211 206 H CB 0.581 30.349 29.762 0.009 0.000 1.343 206 H HN 0.133 nan 8.280 nan 0.000 0.748 207 S N -0.369 115.206 115.700 -0.208 0.000 2.527 207 S HA 0.154 4.653 4.470 0.048 0.000 0.222 207 S C 1.135 175.631 174.600 -0.174 0.000 0.985 207 S CA 0.113 57.830 58.200 -0.805 0.000 0.921 207 S CB -0.663 61.931 63.200 -1.011 0.000 0.772 207 S HN 0.791 nan 8.310 nan 0.000 0.529 208 G N 0.297 109.211 108.800 0.190 0.000 2.599 208 G HA2 0.494 4.483 3.960 0.048 0.000 0.264 208 G HA3 0.494 4.483 3.960 0.048 0.000 0.264 208 G C 0.840 175.780 174.900 0.066 0.000 1.200 208 G CA -0.168 45.044 45.100 0.187 0.000 0.896 208 G HN 1.033 nan 8.290 nan 0.000 0.536 209 G N -0.477 108.395 108.800 0.119 0.000 2.614 209 G HA2 -0.147 3.842 3.960 0.048 0.000 0.303 209 G HA3 -0.147 3.842 3.960 0.048 0.000 0.303 209 G C 0.234 175.057 174.900 -0.127 0.000 1.270 209 G CA 0.705 45.836 45.100 0.051 0.000 0.988 209 G HN 1.358 nan 8.290 nan 0.000 0.551 210 T N 1.572 115.922 114.554 -0.340 0.000 2.807 210 T HA 0.469 4.848 4.350 0.048 0.000 0.279 210 T C 0.247 174.864 174.700 -0.138 0.000 0.993 210 T CA -0.423 61.385 62.100 -0.486 0.000 0.970 210 T CB 1.377 69.683 68.868 -0.936 0.000 0.950 210 T HN 0.716 nan 8.240 nan 0.000 0.441 211 N N 3.191 121.983 118.700 0.152 0.000 2.442 211 N HA 0.029 4.798 4.740 0.048 0.000 0.265 211 N C 0.962 176.687 175.510 0.358 0.000 1.138 211 N CA -0.370 52.864 53.050 0.307 0.000 0.956 211 N CB 0.882 39.687 38.487 0.530 0.000 1.067 211 N HN 0.445 nan 8.380 nan 0.000 0.474 212 L N 6.718 128.133 121.223 0.320 0.000 2.017 212 L HA -0.091 4.278 4.340 0.048 0.000 0.208 212 L C 1.950 178.847 176.870 0.044 0.000 1.073 212 L CA 1.705 56.650 54.840 0.175 0.000 0.745 212 L CB -1.040 41.016 42.059 -0.006 0.000 0.894 212 L HN 0.707 nan 8.230 nan 0.000 0.432 213 F N -0.362 119.556 119.950 -0.054 0.000 2.065 213 F HA -0.299 4.261 4.527 0.056 0.000 0.298 213 F C 2.066 177.774 175.800 -0.154 0.000 1.112 213 F CA 2.128 60.042 58.000 -0.142 0.000 1.212 213 F CB -0.286 38.627 39.000 -0.146 0.000 0.975 213 F HN 0.074 nan 8.300 nan 0.000 0.476 214 L N -0.248 120.812 121.223 -0.272 0.000 2.046 214 L HA -0.214 4.155 4.340 0.048 0.000 0.208 214 L C 2.407 179.164 176.870 -0.190 0.000 1.077 214 L CA 1.794 56.366 54.840 -0.447 0.000 0.747 214 L CB -1.119 40.897 42.059 -0.072 0.000 0.896 214 L HN 0.213 nan 8.230 nan 0.000 0.432 215 T N -0.112 114.497 114.554 0.092 0.000 2.746 215 T HA -0.158 4.221 4.350 0.048 0.000 0.267 215 T C 1.983 176.793 174.700 0.183 0.000 1.039 215 T CA 1.322 63.559 62.100 0.228 0.000 1.142 215 T CB -0.231 68.906 68.868 0.448 0.000 0.866 215 T HN 0.440 nan 8.240 nan 0.000 0.444 216 A N 0.925 123.772 122.820 0.046 0.000 1.969 216 A HA 0.001 4.350 4.320 0.048 0.000 0.218 216 A C 2.561 180.040 177.584 -0.175 0.000 1.169 216 A CA 1.010 53.044 52.037 -0.005 0.000 0.635 216 A CB -0.913 17.929 19.000 -0.263 0.000 0.810 216 A HN 0.351 nan 8.150 nan 0.000 0.445 217 V N -0.505 119.199 119.914 -0.350 0.000 2.287 217 V HA -0.322 3.827 4.120 0.048 0.000 0.248 217 V C 2.450 178.631 176.094 0.144 0.000 1.053 217 V CA 2.561 64.706 62.300 -0.259 0.000 1.027 217 V CB -1.013 30.390 31.823 -0.701 0.000 0.646 217 V HN 0.860 nan 8.190 nan 0.000 0.447 218 H N 0.119 119.174 119.070 -0.025 0.000 2.319 218 H HA -0.155 4.414 4.556 0.023 0.000 0.299 218 H C 2.341 177.622 175.328 -0.078 0.000 1.092 218 H CA 1.998 58.053 56.048 0.012 0.000 1.302 218 H CB 0.140 29.923 29.762 0.034 0.000 1.373 218 H HN 0.326 nan 8.280 nan 0.000 0.497 219 E N 0.376 120.634 120.200 0.097 0.000 2.072 219 E HA -0.114 4.265 4.350 0.048 0.000 0.191 219 E C 2.522 179.047 176.600 -0.124 0.000 0.985 219 E CA 1.029 57.431 56.400 0.004 0.000 0.801 219 E CB -0.188 29.422 29.700 -0.150 0.000 0.750 219 E HN 0.620 nan 8.360 nan 0.000 0.452 220 I N 0.775 121.233 120.570 -0.187 0.000 2.394 220 I HA -0.157 4.042 4.170 0.048 0.000 0.251 220 I C 2.395 178.220 176.117 -0.486 0.000 1.136 220 I CA 1.020 62.119 61.300 -0.335 0.000 1.425 220 I CB -0.501 37.153 38.000 -0.577 0.000 1.079 220 I HN 0.100 nan 8.210 nan 0.000 0.425 221 G N 0.435 108.904 108.800 -0.553 0.000 2.476 221 G HA2 -0.277 3.712 3.960 0.048 0.000 0.218 221 G HA3 -0.277 3.712 3.960 0.048 0.000 0.218 221 G C 1.519 176.103 174.900 -0.526 0.000 1.164 221 G CA 0.853 45.413 45.100 -0.899 0.000 0.768 221 G HN 0.363 nan 8.290 nan 0.000 0.560 222 H N 0.592 119.457 119.070 -0.341 0.000 2.387 222 H HA 0.026 4.634 4.556 0.087 0.000 0.299 222 H C 2.954 178.179 175.328 -0.171 0.000 1.090 222 H CA 1.288 57.179 56.048 -0.262 0.000 1.332 222 H CB -0.333 29.276 29.762 -0.255 0.000 1.386 222 H HN 0.288 nan 8.280 nan 0.000 0.516 223 S N 0.310 116.011 115.700 0.001 0.000 2.447 223 S HA -0.015 4.484 4.470 0.048 0.000 0.233 223 S C 2.106 176.857 174.600 0.252 0.000 1.006 223 S CA 0.474 58.748 58.200 0.123 0.000 0.957 223 S CB 0.016 63.300 63.200 0.140 0.000 0.773 223 S HN 0.300 nan 8.310 nan 0.000 0.507 224 L N -0.173 121.111 121.223 0.101 0.000 2.585 224 L HA 0.291 4.659 4.340 0.048 0.000 0.226 224 L C 1.629 178.590 176.870 0.153 0.000 1.113 224 L CA 0.446 55.427 54.840 0.234 0.000 0.876 224 L CB 0.058 42.125 42.059 0.015 0.000 1.072 224 L HN 0.481 nan 8.230 nan 0.000 0.468 225 G N 0.081 108.874 108.800 -0.013 0.000 2.192 225 G HA2 -0.186 3.803 3.960 0.048 0.000 0.193 225 G HA3 -0.186 3.803 3.960 0.048 0.000 0.193 225 G C 0.103 174.958 174.900 -0.075 0.000 0.999 225 G CA -0.595 44.468 45.100 -0.062 0.000 0.659 225 G HN 0.100 nan 8.290 nan 0.000 0.503 226 L N 1.165 122.320 121.223 -0.113 0.000 2.417 226 L HA 0.598 4.966 4.340 0.048 0.000 0.268 226 L C 1.463 178.294 176.870 -0.065 0.000 1.158 226 L CA 0.138 54.903 54.840 -0.125 0.000 0.819 226 L CB 1.009 42.925 42.059 -0.239 0.000 1.112 226 L HN 0.231 nan 8.230 nan 0.000 0.458 227 G N 0.367 109.137 108.800 -0.051 0.000 2.583 227 G HA2 0.322 4.311 3.960 0.048 0.000 0.280 227 G HA3 0.322 4.311 3.960 0.048 0.000 0.280 227 G C -0.674 174.223 174.900 -0.006 0.000 1.376 227 G CA -0.550 44.524 45.100 -0.043 0.000 1.043 227 G HN 0.642 nan 8.290 nan 0.000 0.538 228 H N -1.177 117.951 119.070 0.096 0.000 2.615 228 H HA 0.422 4.962 4.556 -0.028 0.000 0.363 228 H C 0.168 175.546 175.328 0.083 0.000 1.148 228 H CA 0.058 56.157 56.048 0.086 0.000 1.401 228 H CB 1.357 31.176 29.762 0.094 0.000 1.461 228 H HN 0.386 nan 8.280 nan 0.000 0.588 229 S N 0.249 116.113 115.700 0.273 0.000 2.549 229 S HA 0.104 4.603 4.470 0.048 0.000 0.297 229 S C 1.005 175.786 174.600 0.302 0.000 1.115 229 S CA -0.480 57.862 58.200 0.236 0.000 1.059 229 S CB 0.953 64.294 63.200 0.236 0.000 1.046 229 S HN 0.740 nan 8.310 nan 0.000 0.506 230 S N 2.090 117.939 115.700 0.249 0.000 2.562 230 S HA 0.063 4.562 4.470 0.048 0.000 0.221 230 S C 0.273 175.061 174.600 0.314 0.000 0.975 230 S CA -0.069 58.310 58.200 0.298 0.000 0.918 230 S CB -0.250 63.054 63.200 0.173 0.000 0.772 230 S HN 0.733 nan 8.310 nan 0.000 0.531 231 D N 3.478 124.004 120.400 0.211 0.000 2.336 231 D HA 0.222 4.891 4.640 0.048 0.000 0.249 231 D C -1.463 174.704 176.300 -0.222 0.000 1.213 231 D CA -2.295 51.716 54.000 0.018 0.000 0.870 231 D CB 1.571 42.387 40.800 0.027 0.000 1.076 231 D HN 0.063 nan 8.370 nan 0.000 0.483 232 P HA -0.145 nan 4.420 nan 0.000 0.226 232 P C 0.604 177.570 177.300 -0.555 0.000 1.146 232 P CA 0.941 63.289 63.100 -1.252 0.000 0.773 232 P CB 0.337 31.535 31.700 -0.836 0.000 0.772 233 K N -0.744 119.491 120.400 -0.275 0.000 2.400 233 K HA 0.209 4.558 4.320 0.048 0.000 0.194 233 K C 1.132 177.702 176.600 -0.049 0.000 1.033 233 K CA -0.011 56.192 56.287 -0.139 0.000 1.021 233 K CB 0.181 32.617 32.500 -0.107 0.000 0.808 233 K HN 0.069 nan 8.250 nan 0.000 0.505 234 A N 1.284 124.111 122.820 0.011 0.000 2.354 234 A HA 0.108 4.457 4.320 0.048 0.000 0.269 234 A C 1.222 178.930 177.584 0.206 0.000 1.109 234 A CA -0.304 51.803 52.037 0.116 0.000 0.800 234 A CB 1.027 20.124 19.000 0.163 0.000 1.045 234 A HN 0.010 nan 8.150 nan 0.000 0.489 235 V N 2.837 122.891 119.914 0.234 0.000 2.759 235 V HA -0.139 4.009 4.120 0.048 0.000 0.256 235 V C 1.615 177.944 176.094 0.391 0.000 1.080 235 V CA 1.802 64.285 62.300 0.305 0.000 1.101 235 V CB -0.457 31.564 31.823 0.329 0.000 0.698 235 V HN 0.796 nan 8.190 nan 0.000 0.477 236 M N -0.767 119.021 119.600 0.312 0.000 2.659 236 M HA 0.136 4.645 4.480 0.048 0.000 0.243 236 M C 0.596 177.119 176.300 0.371 0.000 1.111 236 M CA -0.253 55.190 55.300 0.239 0.000 1.070 236 M CB -1.297 31.363 32.600 0.099 0.000 1.525 236 M HN 0.349 nan 8.290 nan 0.000 0.517 237 F N 4.751 124.812 119.950 0.185 0.000 2.538 237 F HA 0.156 4.730 4.527 0.078 0.000 0.371 237 F C -1.493 174.319 175.800 0.020 0.000 1.087 237 F CA -1.979 56.071 58.000 0.083 0.000 1.250 237 F CB 0.646 39.675 39.000 0.049 0.000 1.110 237 F HN -0.003 nan 8.300 nan 0.000 0.570 238 P HA 0.088 nan 4.420 nan 0.000 0.243 238 P C -0.955 176.056 177.300 -0.482 0.000 1.668 238 P CA 0.139 62.835 63.100 -0.674 0.000 0.898 238 P CB -0.108 31.005 31.700 -0.979 0.000 1.637 239 T N 0.351 114.723 114.554 -0.304 0.000 2.881 239 T HA 0.193 4.571 4.350 0.048 0.000 0.291 239 T C -0.996 173.765 174.700 0.101 0.000 0.990 239 T CA -0.433 61.641 62.100 -0.043 0.000 0.976 239 T CB 0.831 69.756 68.868 0.096 0.000 0.970 239 T HN -0.021 nan 8.240 nan 0.000 0.438 240 Y N 3.743 124.029 120.300 -0.024 0.000 2.526 240 Y HA 0.402 4.977 4.550 0.042 0.000 0.330 240 Y C 0.262 176.204 175.900 0.069 0.000 1.156 240 Y CA 0.172 58.278 58.100 0.010 0.000 1.419 240 Y CB 0.412 38.870 38.460 -0.004 0.000 1.250 240 Y HN 0.509 nan 8.280 nan 0.000 0.540 241 K N 6.614 126.622 120.400 -0.654 0.000 2.535 241 K HA 0.193 4.542 4.320 0.048 0.000 0.250 241 K C -1.880 174.293 176.600 -0.712 0.000 0.948 241 K CA -0.900 55.062 56.287 -0.543 0.000 0.796 241 K CB 0.888 33.285 32.500 -0.172 0.000 1.216 241 K HN 0.707 nan 8.250 nan 0.000 0.432 242 Y N 4.449 124.387 120.300 -0.604 0.000 2.721 242 Y HA 0.179 4.757 4.550 0.046 0.000 0.329 242 Y C -0.422 175.425 175.900 -0.087 0.000 1.211 242 Y CA 0.539 58.501 58.100 -0.230 0.000 1.512 242 Y CB 0.462 38.930 38.460 0.015 0.000 1.249 242 Y HN 0.303 nan 8.280 nan 0.000 0.549 243 V N 3.133 122.520 119.914 -0.878 0.000 3.040 243 V HA 0.386 4.535 4.120 0.048 0.000 0.312 243 V C -0.516 175.093 176.094 -0.809 0.000 1.115 243 V CA -1.338 60.628 62.300 -0.558 0.000 0.998 243 V CB 1.873 33.597 31.823 -0.165 0.000 1.042 243 V HN 0.706 nan 8.190 nan 0.000 0.433 244 D N 1.536 121.775 120.400 -0.268 0.000 2.412 244 D HA 0.115 4.784 4.640 0.048 0.000 0.257 244 D C 1.277 177.571 176.300 -0.010 0.000 1.217 244 D CA 0.383 54.352 54.000 -0.052 0.000 0.897 244 D CB 1.174 42.024 40.800 0.083 0.000 1.132 244 D HN 0.732 nan 8.370 nan 0.000 0.493 245 I N 1.652 122.243 120.570 0.035 0.000 2.676 245 I HA -0.120 4.079 4.170 0.048 0.000 0.259 245 I C 1.321 177.442 176.117 0.008 0.000 1.194 245 I CA 0.459 61.796 61.300 0.062 0.000 1.473 245 I CB -0.191 37.834 38.000 0.040 0.000 1.096 245 I HN 0.173 nan 8.210 nan 0.000 0.443 246 N N 1.314 120.034 118.700 0.033 0.000 2.457 246 N HA -0.067 4.701 4.740 0.048 0.000 0.180 246 N C 1.292 176.820 175.510 0.031 0.000 1.050 246 N CA 1.751 54.809 53.050 0.012 0.000 0.906 246 N CB -0.057 38.449 38.487 0.033 0.000 0.968 246 N HN 0.639 nan 8.380 nan 0.000 0.445 247 T N -2.697 111.891 114.554 0.056 0.000 3.084 247 T HA 0.149 4.528 4.350 0.048 0.000 0.270 247 T C 0.293 175.019 174.700 0.043 0.000 1.008 247 T CA -0.673 61.448 62.100 0.036 0.000 0.900 247 T CB -0.642 68.233 68.868 0.013 0.000 1.084 247 T HN 0.047 nan 8.240 nan 0.000 0.538 248 F N 3.566 123.507 119.950 -0.016 0.000 2.635 248 F HA 0.302 4.858 4.527 0.048 0.000 0.379 248 F C 0.358 176.149 175.800 -0.015 0.000 1.094 248 F CA -0.066 57.936 58.000 0.004 0.000 1.300 248 F CB 0.400 39.480 39.000 0.132 0.000 1.035 248 F HN 0.060 nan 8.300 nan 0.000 0.581 249 R N 6.332 126.086 120.500 -1.244 0.000 2.651 249 R HA 0.447 4.816 4.340 0.048 0.000 0.278 249 R C -1.084 174.470 176.300 -1.243 0.000 1.010 249 R CA -1.224 54.258 56.100 -1.032 0.000 0.896 249 R CB 1.757 31.793 30.300 -0.440 0.000 1.211 249 R HN 0.646 nan 8.270 nan 0.000 0.456 250 L N 1.587 122.356 121.223 -0.756 0.000 2.482 250 L HA 0.092 4.461 4.340 0.048 0.000 0.273 250 L C 1.136 177.847 176.870 -0.264 0.000 1.228 250 L CA 0.194 54.791 54.840 -0.404 0.000 0.827 250 L CB 0.499 42.411 42.059 -0.245 0.000 1.099 250 L HN 0.751 nan 8.230 nan 0.000 0.494 251 S N 1.038 116.660 115.700 -0.131 0.000 2.681 251 S HA 0.405 4.904 4.470 0.048 0.000 0.270 251 S C 1.003 175.581 174.600 -0.036 0.000 1.209 251 S CA -0.210 57.940 58.200 -0.083 0.000 0.988 251 S CB 1.453 64.630 63.200 -0.037 0.000 1.006 251 S HN 0.671 nan 8.310 nan 0.000 0.558 252 A N 0.357 123.163 122.820 -0.025 0.000 1.933 252 A HA -0.095 4.254 4.320 0.048 0.000 0.218 252 A C 1.786 179.389 177.584 0.031 0.000 1.175 252 A CA 2.101 54.138 52.037 -0.001 0.000 0.628 252 A CB -1.501 17.496 19.000 -0.005 0.000 0.814 252 A HN 0.994 nan 8.150 nan 0.000 0.444 253 D N -0.344 120.078 120.400 0.038 0.000 2.117 253 D HA -0.143 4.526 4.640 0.048 0.000 0.198 253 D C 1.332 177.694 176.300 0.102 0.000 0.982 253 D CA 1.453 55.492 54.000 0.064 0.000 0.828 253 D CB -0.082 40.758 40.800 0.066 0.000 0.967 253 D HN 0.393 nan 8.370 nan 0.000 0.464 254 D N -0.043 120.430 120.400 0.122 0.000 2.117 254 D HA -0.121 4.548 4.640 0.048 0.000 0.197 254 D C 2.302 178.749 176.300 0.244 0.000 0.987 254 D CA 0.657 54.789 54.000 0.220 0.000 0.829 254 D CB -0.162 40.775 40.800 0.228 0.000 0.961 254 D HN 0.390 nan 8.370 nan 0.000 0.460 255 I N 1.407 122.067 120.570 0.151 0.000 2.179 255 I HA -0.283 3.916 4.170 0.048 0.000 0.242 255 I C 2.715 178.913 176.117 0.135 0.000 1.088 255 I CA 1.195 62.580 61.300 0.142 0.000 1.357 255 I CB -0.284 37.758 38.000 0.071 0.000 1.051 255 I HN 0.025 nan 8.210 nan 0.000 0.409 256 R N 1.433 121.992 120.500 0.098 0.000 2.096 256 R HA -0.067 4.302 4.340 0.048 0.000 0.235 256 R C 2.283 178.637 176.300 0.089 0.000 1.127 256 R CA 1.555 57.703 56.100 0.080 0.000 0.968 256 R CB -1.266 29.068 30.300 0.056 0.000 0.861 256 R HN 0.287 nan 8.270 nan 0.000 0.440 257 G N 1.636 110.499 108.800 0.104 0.000 2.459 257 G HA2 -0.282 3.706 3.960 0.048 0.000 0.217 257 G HA3 -0.282 3.706 3.960 0.048 0.000 0.217 257 G C 1.370 176.331 174.900 0.102 0.000 1.183 257 G CA 0.916 46.071 45.100 0.091 0.000 0.776 257 G HN 0.302 nan 8.290 nan 0.000 0.552 258 I N 0.551 121.230 120.570 0.181 0.000 2.315 258 I HA -0.083 4.116 4.170 0.048 0.000 0.248 258 I C 2.752 179.014 176.117 0.242 0.000 1.117 258 I CA 1.226 62.667 61.300 0.234 0.000 1.404 258 I CB -0.131 38.090 38.000 0.369 0.000 1.071 258 I HN 0.234 nan 8.210 nan 0.000 0.419 259 Q N -0.619 119.294 119.800 0.189 0.000 2.436 259 Q HA -0.093 4.276 4.340 0.048 0.000 0.209 259 Q C 2.152 178.203 176.000 0.086 0.000 0.965 259 Q CA 1.227 57.121 55.803 0.151 0.000 0.910 259 Q CB -0.143 28.670 28.738 0.125 0.000 0.980 259 Q HN 0.659 nan 8.270 nan 0.000 0.491 260 S N -0.386 115.347 115.700 0.055 0.000 2.489 260 S HA 0.016 4.515 4.470 0.048 0.000 0.228 260 S C 1.659 176.225 174.600 -0.058 0.000 0.995 260 S CA 0.439 58.642 58.200 0.004 0.000 0.934 260 S CB 0.041 63.243 63.200 0.003 0.000 0.771 260 S HN 0.294 nan 8.310 nan 0.000 0.522 261 L N -1.560 119.609 121.223 -0.090 0.000 2.500 261 L HA 0.436 4.804 4.340 0.048 0.000 0.219 261 L C -0.266 176.268 176.870 -0.560 0.000 1.057 261 L CA 0.145 54.780 54.840 -0.342 0.000 0.854 261 L CB 0.197 42.000 42.059 -0.427 0.000 1.078 261 L HN 0.260 nan 8.230 nan 0.000 0.480 262 Y N -0.391 119.949 120.300 0.066 0.000 2.512 262 Y HA 0.631 5.208 4.550 0.045 0.000 0.348 262 Y C 0.722 176.673 175.900 0.084 0.000 0.990 262 Y CA -0.643 57.510 58.100 0.088 0.000 1.033 262 Y CB 1.572 40.104 38.460 0.120 0.000 1.259 262 Y HN 0.107 nan 8.280 nan 0.000 0.461 263 G N 0.000 108.945 108.800 0.242 0.000 5.446 263 G HA2 0.000 3.989 3.960 0.048 0.000 0.244 263 G HA3 0.000 3.989 3.960 0.048 0.000 0.244 263 G CA 0.000 45.192 45.100 0.154 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925