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 3f1a_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 3.995 3.960 0.058 0.000 0.244 106 G C 0.000 174.821 174.900 -0.131 0.000 0.946 106 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 107 P HA 0.492 nan 4.420 nan 0.000 0.271 107 P C -0.137 177.017 177.300 -0.244 0.000 1.216 107 P CA -0.124 62.858 63.100 -0.197 0.000 0.771 107 P CB 1.360 32.927 31.700 -0.221 0.000 0.864 108 V N -0.862 118.901 119.914 -0.252 0.000 3.040 108 V HA 0.560 4.715 4.120 0.058 0.000 0.312 108 V C -0.791 175.203 176.094 -0.167 0.000 1.115 108 V CA -1.480 60.679 62.300 -0.236 0.000 0.998 108 V CB 1.458 33.070 31.823 -0.353 0.000 1.042 108 V HN 0.478 nan 8.190 nan 0.000 0.433 109 W N 1.774 123.206 121.300 0.220 0.000 2.251 109 W HA 0.518 5.212 4.660 0.058 0.000 0.327 109 W C 1.210 177.813 176.519 0.140 0.000 1.361 109 W CA -0.619 56.834 57.345 0.181 0.000 1.234 109 W CB 0.578 30.158 29.460 0.200 0.000 1.212 109 W HN 0.456 nan 8.180 nan 0.000 0.557 110 R N 3.417 124.083 120.500 0.276 0.000 2.694 110 R HA 0.126 4.501 4.340 0.058 0.000 0.334 110 R C -0.283 176.032 176.300 0.026 0.000 1.143 110 R CA -0.149 56.016 56.100 0.108 0.000 1.073 110 R CB -0.363 29.968 30.300 0.052 0.000 1.366 110 R HN 0.571 nan 8.270 nan 0.000 0.577 111 K N -1.436 118.983 120.400 0.032 0.000 2.556 111 K HA 0.360 4.715 4.320 0.058 0.000 0.274 111 K C -0.244 176.262 176.600 -0.157 0.000 0.966 111 K CA -0.902 55.318 56.287 -0.111 0.000 0.865 111 K CB 1.272 33.783 32.500 0.019 0.000 1.444 111 K HN -0.193 nan 8.250 nan 0.000 0.433 112 H N -0.011 119.037 119.070 -0.037 0.000 2.553 112 H HA 0.116 4.706 4.556 0.057 0.000 0.276 112 H C -0.269 174.809 175.328 -0.416 0.000 0.979 112 H CA 0.493 56.399 56.048 -0.237 0.000 1.268 112 H CB 0.131 29.700 29.762 -0.322 0.000 1.450 112 H HN 0.433 nan 8.280 nan 0.000 0.527 113 Y N 1.641 121.899 120.300 -0.069 0.000 2.404 113 Y HA 0.249 4.834 4.550 0.058 0.000 0.344 113 Y C 0.237 176.003 175.900 -0.223 0.000 0.970 113 Y CA -0.431 57.578 58.100 -0.152 0.000 1.180 113 Y CB 0.880 39.285 38.460 -0.092 0.000 1.138 113 Y HN -0.093 nan 8.280 nan 0.000 0.510 114 I N 3.355 123.800 120.570 -0.208 0.000 2.474 114 I HA 0.328 4.532 4.170 0.058 0.000 0.294 114 I C 0.171 176.218 176.117 -0.118 0.000 1.005 114 I CA -0.807 60.327 61.300 -0.278 0.000 1.113 114 I CB 1.817 39.566 38.000 -0.419 0.000 1.289 114 I HN 0.516 nan 8.210 nan 0.000 0.436 115 T N 3.256 117.735 114.554 -0.123 0.000 2.925 115 T HA 0.761 5.146 4.350 0.058 0.000 0.285 115 T C -0.703 173.989 174.700 -0.013 0.000 1.021 115 T CA -0.565 61.486 62.100 -0.083 0.000 1.042 115 T CB 1.818 70.627 68.868 -0.099 0.000 1.037 115 T HN 0.510 nan 8.240 nan 0.000 0.481 116 Y N -0.390 119.812 120.300 -0.163 0.000 2.576 116 Y HA 0.839 5.425 4.550 0.060 0.000 0.346 116 Y C -0.602 175.273 175.900 -0.041 0.000 1.018 116 Y CA -1.584 56.453 58.100 -0.105 0.000 1.050 116 Y CB 1.804 40.149 38.460 -0.191 0.000 1.280 116 Y HN 0.958 nan 8.280 nan 0.000 0.474 117 R N 2.793 123.372 120.500 0.133 0.000 2.604 117 R HA 0.602 4.977 4.340 0.058 0.000 0.281 117 R C -1.974 174.404 176.300 0.130 0.000 1.020 117 R CA -0.774 55.352 56.100 0.045 0.000 0.899 117 R CB 1.633 31.947 30.300 0.024 0.000 1.205 117 R HN 0.953 nan 8.270 nan 0.000 0.450 118 I N 4.490 125.107 120.570 0.078 0.000 2.291 118 I HA 0.046 4.251 4.170 0.058 0.000 0.292 118 I C 1.078 177.171 176.117 -0.039 0.000 1.064 118 I CA -0.246 61.040 61.300 -0.023 0.000 1.269 118 I CB 1.205 39.083 38.000 -0.203 0.000 1.418 118 I HN 0.763 nan 8.210 nan 0.000 0.485 119 N N 5.658 124.360 118.700 0.002 0.000 2.120 119 N HA -0.141 4.634 4.740 0.058 0.000 0.188 119 N C 0.139 175.682 175.510 0.054 0.000 1.024 119 N CA 1.253 54.328 53.050 0.042 0.000 0.852 119 N CB 0.288 38.810 38.487 0.059 0.000 1.003 119 N HN 0.800 nan 8.380 nan 0.000 0.424 120 N N -2.319 116.396 118.700 0.026 0.000 2.961 120 N HA 0.060 4.834 4.740 0.058 0.000 0.245 120 N C -1.925 173.591 175.510 0.010 0.000 1.404 120 N CA -0.580 52.529 53.050 0.099 0.000 0.880 120 N CB 0.458 39.030 38.487 0.141 0.000 1.461 120 N HN -0.035 nan 8.380 nan 0.000 0.510 121 Y N -0.174 120.152 120.300 0.043 0.000 2.364 121 Y HA 0.346 4.933 4.550 0.061 0.000 0.340 121 Y C 1.010 176.686 175.900 -0.373 0.000 0.975 121 Y CA -0.580 57.433 58.100 -0.145 0.000 1.089 121 Y CB 2.007 40.408 38.460 -0.098 0.000 1.192 121 Y HN 0.583 nan 8.280 nan 0.000 0.454 122 T N 5.452 119.495 114.554 -0.851 0.000 2.928 122 T HA 0.050 4.434 4.350 0.058 0.000 0.305 122 T C -1.403 173.148 174.700 -0.249 0.000 1.035 122 T CA -1.215 60.480 62.100 -0.674 0.000 1.145 122 T CB 0.554 68.817 68.868 -1.009 0.000 0.963 122 T HN 0.512 nan 8.240 nan 0.000 0.545 123 P HA 0.081 nan 4.420 nan 0.000 0.242 123 P C 0.378 177.678 177.300 -0.000 0.000 1.197 123 P CA 0.348 63.435 63.100 -0.023 0.000 0.765 123 P CB 0.260 31.975 31.700 0.025 0.000 0.936 124 D N -0.563 119.804 120.400 -0.056 0.000 2.312 124 D HA 0.051 4.726 4.640 0.058 0.000 0.211 124 D C 1.080 177.272 176.300 -0.180 0.000 0.964 124 D CA 1.062 54.988 54.000 -0.123 0.000 0.877 124 D CB 0.024 40.561 40.800 -0.438 0.000 0.924 124 D HN 0.298 nan 8.370 nan 0.000 0.515 125 M N -0.028 119.496 119.600 -0.127 0.000 2.619 125 M HA 0.244 4.759 4.480 0.058 0.000 0.297 125 M C -0.658 175.620 176.300 -0.037 0.000 1.229 125 M CA -0.929 54.321 55.300 -0.085 0.000 0.860 125 M CB 2.240 34.780 32.600 -0.100 0.000 1.741 125 M HN -0.349 nan 8.290 nan 0.000 0.462 126 N N 1.685 120.379 118.700 -0.010 0.000 2.458 126 N HA 0.079 4.854 4.740 0.058 0.000 0.258 126 N C 0.606 176.103 175.510 -0.020 0.000 1.219 126 N CA 0.045 53.086 53.050 -0.014 0.000 0.902 126 N CB 0.832 39.320 38.487 0.002 0.000 1.076 126 N HN 0.518 nan 8.380 nan 0.000 0.455 127 R N 2.162 122.614 120.500 -0.080 0.000 2.096 127 R HA -0.210 4.164 4.340 0.058 0.000 0.240 127 R C 1.722 178.008 176.300 -0.024 0.000 1.139 127 R CA 1.558 57.559 56.100 -0.164 0.000 0.952 127 R CB -0.504 29.572 30.300 -0.372 0.000 0.854 127 R HN 0.782 nan 8.270 nan 0.000 0.436 128 E N 0.655 120.846 120.200 -0.015 0.000 2.153 128 E HA -0.184 4.200 4.350 0.058 0.000 0.194 128 E C 0.813 177.478 176.600 0.108 0.000 0.988 128 E CA 1.375 57.800 56.400 0.042 0.000 0.811 128 E CB -0.160 29.542 29.700 0.003 0.000 0.746 128 E HN 0.220 nan 8.360 nan 0.000 0.466 129 D N 1.008 121.463 120.400 0.092 0.000 2.183 129 D HA -0.067 4.608 4.640 0.058 0.000 0.203 129 D C 2.198 178.585 176.300 0.145 0.000 0.969 129 D CA 0.815 54.892 54.000 0.127 0.000 0.842 129 D CB -0.002 40.848 40.800 0.083 0.000 0.957 129 D HN 0.113 nan 8.370 nan 0.000 0.484 130 V N 1.562 121.559 119.914 0.138 0.000 2.295 130 V HA -0.219 3.936 4.120 0.058 0.000 0.246 130 V C 1.917 178.127 176.094 0.193 0.000 1.049 130 V CA 1.704 64.092 62.300 0.146 0.000 1.024 130 V CB -0.413 31.545 31.823 0.226 0.000 0.648 130 V HN 0.054 nan 8.190 nan 0.000 0.447 131 D N -1.057 119.514 120.400 0.286 0.000 2.116 131 D HA -0.231 4.444 4.640 0.058 0.000 0.193 131 D C 1.942 178.406 176.300 0.274 0.000 0.998 131 D CA 1.841 56.017 54.000 0.294 0.000 0.836 131 D CB -0.325 40.643 40.800 0.280 0.000 0.951 131 D HN 0.608 nan 8.370 nan 0.000 0.449 132 Y N 0.973 121.340 120.300 0.112 0.000 2.200 132 Y HA -0.123 4.463 4.550 0.060 0.000 0.290 132 Y C 2.331 178.279 175.900 0.079 0.000 1.137 132 Y CA 1.405 59.556 58.100 0.085 0.000 1.163 132 Y CB 0.008 38.496 38.460 0.046 0.000 0.988 132 Y HN -0.049 nan 8.280 nan 0.000 0.518 133 A N 0.471 123.320 122.820 0.048 0.000 1.908 133 A HA -0.198 4.157 4.320 0.058 0.000 0.218 133 A C 2.040 179.626 177.584 0.003 0.000 1.181 133 A CA 1.886 53.928 52.037 0.008 0.000 0.627 133 A CB -0.846 18.191 19.000 0.060 0.000 0.818 133 A HN 0.498 nan 8.150 nan 0.000 0.445 134 I N -0.462 120.096 120.570 -0.020 0.000 2.252 134 I HA -0.168 4.036 4.170 0.058 0.000 0.245 134 I C 2.526 178.640 176.117 -0.004 0.000 1.102 134 I CA 1.681 62.931 61.300 -0.083 0.000 1.385 134 I CB -1.269 36.709 38.000 -0.037 0.000 1.064 134 I HN 0.467 nan 8.210 nan 0.000 0.414 135 R N 1.523 122.084 120.500 0.102 0.000 2.083 135 R HA -0.192 4.183 4.340 0.058 0.000 0.237 135 R C 2.280 178.607 176.300 0.044 0.000 1.137 135 R CA 1.642 57.839 56.100 0.161 0.000 0.951 135 R CB -0.048 30.369 30.300 0.194 0.000 0.851 135 R HN 0.265 nan 8.270 nan 0.000 0.434 136 K N -0.188 120.127 120.400 -0.142 0.000 2.097 136 K HA -0.107 4.248 4.320 0.058 0.000 0.206 136 K C 2.106 178.795 176.600 0.148 0.000 1.049 136 K CA 1.328 57.544 56.287 -0.118 0.000 0.933 136 K CB -0.136 32.104 32.500 -0.434 0.000 0.717 136 K HN 0.270 nan 8.250 nan 0.000 0.442 137 A N 0.867 123.746 122.820 0.097 0.000 1.902 137 A HA -0.133 4.222 4.320 0.058 0.000 0.217 137 A C 1.954 179.384 177.584 -0.258 0.000 1.181 137 A CA 1.196 53.112 52.037 -0.202 0.000 0.623 137 A CB -0.730 18.020 19.000 -0.417 0.000 0.818 137 A HN 0.203 nan 8.150 nan 0.000 0.443 138 F N 0.043 119.860 119.950 -0.222 0.000 2.134 138 F HA -0.225 4.339 4.527 0.061 0.000 0.299 138 F C 2.795 178.569 175.800 -0.044 0.000 1.097 138 F CA 1.827 59.612 58.000 -0.358 0.000 1.264 138 F CB -0.299 38.327 39.000 -0.624 0.000 1.001 138 F HN 0.274 nan 8.300 nan 0.000 0.479 139 Q N -0.204 119.713 119.800 0.195 0.000 2.135 139 Q HA -0.182 4.192 4.340 0.058 0.000 0.204 139 Q C 2.360 178.427 176.000 0.112 0.000 0.981 139 Q CA 1.593 57.507 55.803 0.185 0.000 0.856 139 Q CB -0.451 28.361 28.738 0.124 0.000 0.902 139 Q HN 0.274 nan 8.270 nan 0.000 0.425 140 V N -0.372 119.541 119.914 -0.002 0.000 2.324 140 V HA -0.282 3.873 4.120 0.058 0.000 0.250 140 V C 1.518 177.473 176.094 -0.232 0.000 1.060 140 V CA 2.086 64.279 62.300 -0.178 0.000 1.042 140 V CB -0.544 31.047 31.823 -0.387 0.000 0.650 140 V HN 0.500 nan 8.190 nan 0.000 0.450 141 W N 0.029 121.390 121.300 0.102 0.000 2.494 141 W HA -0.048 4.647 4.660 0.059 0.000 0.286 141 W C 2.821 179.467 176.519 0.211 0.000 1.218 141 W CA 0.855 58.282 57.345 0.137 0.000 1.313 141 W CB -0.541 28.984 29.460 0.108 0.000 1.105 141 W HN 0.288 nan 8.180 nan 0.000 0.561 142 S N 0.276 116.284 115.700 0.513 0.000 2.447 142 S HA -0.177 4.328 4.470 0.058 0.000 0.233 142 S C 1.527 176.230 174.600 0.171 0.000 1.006 142 S CA 1.222 59.620 58.200 0.331 0.000 0.957 142 S CB -0.629 62.780 63.200 0.348 0.000 0.773 142 S HN 0.197 nan 8.310 nan 0.000 0.507 143 N N 1.777 120.566 118.700 0.149 0.000 2.289 143 N HA -0.041 4.734 4.740 0.058 0.000 0.184 143 N C 1.429 176.984 175.510 0.075 0.000 1.016 143 N CA 1.546 54.646 53.050 0.082 0.000 0.872 143 N CB -0.187 38.327 38.487 0.045 0.000 0.973 143 N HN 0.684 nan 8.380 nan 0.000 0.433 144 V N -3.519 116.465 119.914 0.116 0.000 3.253 144 V HA 0.391 4.545 4.120 0.058 0.000 0.320 144 V C 0.324 176.507 176.094 0.149 0.000 1.442 144 V CA -0.055 62.317 62.300 0.120 0.000 1.097 144 V CB -0.084 31.815 31.823 0.127 0.000 1.008 144 V HN 0.163 nan 8.190 nan 0.000 0.463 145 T N -3.486 111.145 114.554 0.129 0.000 2.812 145 T HA 0.650 5.035 4.350 0.058 0.000 0.294 145 T C -2.808 171.894 174.700 0.003 0.000 1.159 145 T CA -1.173 60.986 62.100 0.099 0.000 1.008 145 T CB 1.603 70.519 68.868 0.080 0.000 1.289 145 T HN 0.005 nan 8.240 nan 0.000 0.514 146 P HA 0.328 nan 4.420 nan 0.000 0.253 146 P C -0.094 177.045 177.300 -0.268 0.000 1.260 146 P CA -0.157 62.822 63.100 -0.202 0.000 0.800 146 P CB -0.161 31.331 31.700 -0.347 0.000 1.162 147 L N 0.244 121.326 121.223 -0.234 0.000 2.397 147 L HA 0.224 4.599 4.340 0.058 0.000 0.271 147 L C 0.856 177.392 176.870 -0.556 0.000 1.148 147 L CA -0.003 54.570 54.840 -0.444 0.000 0.825 147 L CB 0.416 42.119 42.059 -0.594 0.000 1.117 147 L HN -0.202 nan 8.230 nan 0.000 0.456 148 K N 3.116 123.098 120.400 -0.696 0.000 2.397 148 K HA 0.534 4.889 4.320 0.058 0.000 0.253 148 K C -1.226 175.010 176.600 -0.606 0.000 0.932 148 K CA -0.463 55.520 56.287 -0.508 0.000 0.795 148 K CB 2.109 34.394 32.500 -0.358 0.000 1.159 148 K HN 0.177 nan 8.250 nan 0.000 0.424 149 F N 0.327 120.257 119.950 -0.032 0.000 2.482 149 F HA 0.380 4.943 4.527 0.059 0.000 0.331 149 F C 0.392 176.174 175.800 -0.029 0.000 1.115 149 F CA -0.561 57.383 58.000 -0.094 0.000 0.955 149 F CB 2.069 40.915 39.000 -0.256 0.000 1.136 149 F HN 0.182 nan 8.300 nan 0.000 0.452 150 S N 2.287 118.030 115.700 0.071 0.000 2.532 150 S HA 0.357 4.861 4.470 0.058 0.000 0.299 150 S C -0.706 173.636 174.600 -0.429 0.000 1.105 150 S CA -1.034 57.116 58.200 -0.083 0.000 1.018 150 S CB 1.686 64.848 63.200 -0.062 0.000 1.021 150 S HN 0.543 nan 8.310 nan 0.000 0.483 151 K N 3.843 123.861 120.400 -0.637 0.000 2.297 151 K HA 0.428 4.783 4.320 0.058 0.000 0.286 151 K C -0.316 176.035 176.600 -0.415 0.000 1.053 151 K CA -0.374 55.344 56.287 -0.948 0.000 0.940 151 K CB 0.168 32.241 32.500 -0.711 0.000 1.019 151 K HN 0.725 nan 8.250 nan 0.000 0.475 152 I N 1.116 121.481 120.570 -0.342 0.000 2.648 152 I HA 0.343 4.547 4.170 0.058 0.000 0.304 152 I C -0.377 175.677 176.117 -0.105 0.000 1.009 152 I CA -0.800 60.399 61.300 -0.168 0.000 1.114 152 I CB 2.153 40.079 38.000 -0.124 0.000 1.293 152 I HN 0.646 nan 8.210 nan 0.000 0.449 153 N N 1.108 119.775 118.700 -0.054 0.000 2.250 153 N HA 0.107 4.881 4.740 0.058 0.000 0.190 153 N C -0.098 175.414 175.510 0.003 0.000 1.116 153 N CA 0.079 53.122 53.050 -0.012 0.000 0.881 153 N CB 0.797 39.284 38.487 0.000 0.000 1.006 153 N HN 0.762 nan 8.380 nan 0.000 0.491 154 T N -0.893 113.655 114.554 -0.009 0.000 2.868 154 T HA 0.587 4.971 4.350 0.058 0.000 0.306 154 T C -0.427 174.269 174.700 -0.006 0.000 1.224 154 T CA 0.183 62.283 62.100 0.000 0.000 1.012 154 T CB 1.221 70.089 68.868 0.000 0.000 1.221 154 T HN 0.318 nan 8.240 nan 0.000 0.499 155 G N 2.160 110.962 108.800 0.002 0.000 2.698 155 G HA2 -0.107 3.888 3.960 0.058 0.000 0.225 155 G HA3 -0.107 3.888 3.960 0.058 0.000 0.225 155 G C -0.284 174.620 174.900 0.007 0.000 1.345 155 G CA -0.087 45.014 45.100 0.002 0.000 0.871 155 G HN 0.991 nan 8.290 nan 0.000 0.540 156 M N 1.261 120.866 119.600 0.008 0.000 2.084 156 M HA 0.617 5.132 4.480 0.058 0.000 0.351 156 M C 0.607 176.915 176.300 0.013 0.000 1.240 156 M CA -0.011 55.300 55.300 0.019 0.000 1.083 156 M CB 0.265 32.879 32.600 0.023 0.000 1.593 156 M HN 1.502 nan 8.290 nan 0.000 0.463 157 A N 3.975 126.808 122.820 0.022 0.000 2.282 157 A HA 0.351 4.705 4.320 0.058 0.000 0.319 157 A C 0.431 178.034 177.584 0.031 0.000 1.121 157 A CA -0.710 51.334 52.037 0.011 0.000 0.836 157 A CB 0.564 19.578 19.000 0.023 0.000 1.146 157 A HN 0.904 nan 8.150 nan 0.000 0.494 158 D N 0.126 120.511 120.400 -0.025 0.000 2.097 158 D HA -0.044 4.631 4.640 0.058 0.000 0.197 158 D C 0.176 176.538 176.300 0.103 0.000 0.984 158 D CA 1.730 55.696 54.000 -0.056 0.000 0.826 158 D CB 0.022 40.529 40.800 -0.488 0.000 0.973 158 D HN 0.493 nan 8.370 nan 0.000 0.460 159 I N 1.464 122.101 120.570 0.112 0.000 2.382 159 I HA 0.147 4.351 4.170 0.058 0.000 0.285 159 I C -0.757 175.493 176.117 0.223 0.000 1.007 159 I CA -0.806 60.628 61.300 0.224 0.000 1.142 159 I CB 2.130 40.307 38.000 0.296 0.000 1.289 159 I HN -0.173 nan 8.210 nan 0.000 0.453 160 L N 8.465 129.806 121.223 0.197 0.000 2.275 160 L HA 0.463 4.837 4.340 0.058 0.000 0.288 160 L C -0.457 176.530 176.870 0.194 0.000 1.046 160 L CA -0.202 54.746 54.840 0.181 0.000 0.805 160 L CB 1.407 43.560 42.059 0.157 0.000 1.193 160 L HN 0.271 nan 8.230 nan 0.000 0.426 161 V N 6.312 126.325 119.914 0.166 0.000 2.383 161 V HA 0.489 4.644 4.120 0.058 0.000 0.275 161 V C -0.234 175.878 176.094 0.029 0.000 1.036 161 V CA -0.458 61.908 62.300 0.109 0.000 0.889 161 V CB 1.452 33.308 31.823 0.055 0.000 0.985 161 V HN 0.546 nan 8.190 nan 0.000 0.459 162 V N 5.562 125.488 119.914 0.020 0.000 2.656 162 V HA 0.541 4.696 4.120 0.058 0.000 0.307 162 V C -0.800 175.181 176.094 -0.188 0.000 1.051 162 V CA -0.680 61.598 62.300 -0.037 0.000 0.893 162 V CB 2.003 33.778 31.823 -0.079 0.000 0.999 162 V HN 0.646 nan 8.190 nan 0.000 0.426 163 F N 2.877 122.832 119.950 0.009 0.000 2.427 163 F HA 0.845 5.411 4.527 0.065 0.000 0.346 163 F C 0.490 176.306 175.800 0.027 0.000 1.120 163 F CA -0.166 57.843 58.000 0.016 0.000 1.033 163 F CB 1.836 40.809 39.000 -0.046 0.000 1.126 163 F HN 0.665 nan 8.300 nan 0.000 0.462 164 A N 3.886 126.821 122.820 0.192 0.000 2.610 164 A HA 0.912 5.266 4.320 0.058 0.000 0.291 164 A C -1.223 176.491 177.584 0.218 0.000 1.086 164 A CA -1.115 51.001 52.037 0.133 0.000 0.677 164 A CB 1.931 20.896 19.000 -0.059 0.000 1.278 164 A HN 0.823 nan 8.150 nan 0.000 0.414 165 R N 0.302 120.949 120.500 0.245 0.000 2.854 165 R HA 0.819 5.194 4.340 0.058 0.000 0.271 165 R C 0.644 177.158 176.300 0.357 0.000 0.994 165 R CA -0.171 56.110 56.100 0.303 0.000 0.945 165 R CB 0.999 31.415 30.300 0.193 0.000 1.194 165 R HN 2.439 nan 8.270 nan 0.000 0.476 166 G N 1.024 110.051 108.800 0.379 0.000 2.614 166 G HA2 -0.277 3.718 3.960 0.058 0.000 0.303 166 G HA3 -0.277 3.718 3.960 0.058 0.000 0.303 166 G C -0.068 175.033 174.900 0.336 0.000 1.270 166 G CA 0.139 45.419 45.100 0.300 0.000 0.988 166 G HN 1.095 nan 8.290 nan 0.000 0.551 167 A N 1.159 124.096 122.820 0.195 0.000 2.409 167 A HA 0.583 4.937 4.320 0.058 0.000 0.267 167 A C 0.774 178.453 177.584 0.158 0.000 1.127 167 A CA 0.997 53.093 52.037 0.099 0.000 0.795 167 A CB -0.131 18.891 19.000 0.037 0.000 1.061 167 A HN 1.836 nan 8.150 nan 0.000 0.502 168 H N 1.732 120.824 119.070 0.037 0.000 2.904 168 H HA 0.367 4.952 4.556 0.047 0.000 0.242 168 H C 0.622 175.970 175.328 0.034 0.000 1.193 168 H CA 0.221 56.294 56.048 0.041 0.000 0.946 168 H CB -0.371 29.421 29.762 0.050 0.000 2.135 168 H HN 1.570 nan 8.280 nan 0.000 0.652 169 G N 2.405 111.121 108.800 -0.138 0.000 2.130 169 G HA2 -0.288 3.707 3.960 0.058 0.000 0.216 169 G HA3 -0.288 3.707 3.960 0.058 0.000 0.216 169 G C 0.219 175.080 174.900 -0.064 0.000 0.999 169 G CA 0.579 45.639 45.100 -0.067 0.000 0.686 169 G HN 0.605 nan 8.290 nan 0.000 0.515 170 D N -1.821 118.502 120.400 -0.129 0.000 2.434 170 D HA 0.324 4.999 4.640 0.058 0.000 0.288 170 D C 0.883 177.214 176.300 0.050 0.000 1.083 170 D CA 0.962 54.980 54.000 0.031 0.000 0.903 170 D CB 0.174 41.153 40.800 0.299 0.000 1.476 170 D HN 0.258 nan 8.370 nan 0.000 0.502 171 D N -1.826 118.537 120.400 -0.061 0.000 3.052 171 D HA -0.110 4.565 4.640 0.058 0.000 0.169 171 D C -0.665 175.427 176.300 -0.346 0.000 0.761 171 D CA 0.199 54.114 54.000 -0.142 0.000 0.897 171 D CB -1.237 39.502 40.800 -0.101 0.000 1.156 171 D HN 0.401 nan 8.370 nan 0.000 0.431 172 H N 0.067 118.964 119.070 -0.289 0.000 2.355 172 H HA 0.656 5.174 4.556 -0.063 0.000 0.232 172 H C 0.352 175.395 175.328 -0.475 0.000 1.422 172 H CA 0.016 55.780 56.048 -0.474 0.000 1.261 172 H CB 0.203 29.368 29.762 -0.994 0.000 1.595 172 H HN 0.192 nan 8.280 nan 0.000 0.529 173 A N 1.541 124.221 122.820 -0.235 0.000 2.565 173 A HA 0.105 4.460 4.320 0.058 0.000 0.237 173 A C 0.074 177.652 177.584 -0.009 0.000 1.053 173 A CA 0.258 52.226 52.037 -0.114 0.000 0.755 173 A CB -0.175 18.802 19.000 -0.039 0.000 0.980 173 A HN 0.442 nan 8.150 nan 0.000 0.506 174 F N 0.381 120.486 119.950 0.258 0.000 2.399 174 F HA 0.282 4.836 4.527 0.045 0.000 0.313 174 F C 1.233 177.100 175.800 0.111 0.000 1.202 174 F CA 0.104 58.212 58.000 0.179 0.000 1.192 174 F CB 0.996 40.105 39.000 0.182 0.000 1.256 174 F HN 0.717 nan 8.300 nan 0.000 0.558 175 D N -0.500 120.094 120.400 0.324 0.000 2.599 175 D HA 0.336 5.011 4.640 0.058 0.000 0.249 175 D C 0.469 176.837 176.300 0.113 0.000 1.313 175 D CA 0.179 54.281 54.000 0.170 0.000 0.815 175 D CB 0.137 41.017 40.800 0.133 0.000 1.077 175 D HN 0.777 nan 8.370 nan 0.000 0.492 176 G N 1.148 110.019 108.800 0.118 0.000 2.741 176 G HA2 -0.270 3.724 3.960 0.058 0.000 0.222 176 G HA3 -0.270 3.724 3.960 0.058 0.000 0.222 176 G C -0.425 174.485 174.900 0.017 0.000 1.364 176 G CA -0.448 44.689 45.100 0.063 0.000 0.866 176 G HN 0.519 nan 8.290 nan 0.000 0.555 177 K N 0.745 121.140 120.400 -0.007 0.000 2.489 177 K HA 0.480 4.835 4.320 0.058 0.000 0.278 177 K C 1.130 177.702 176.600 -0.045 0.000 1.000 177 K CA 1.303 57.562 56.287 -0.047 0.000 1.012 177 K CB -0.191 32.281 32.500 -0.046 0.000 0.903 177 K HN 2.578 nan 8.250 nan 0.000 0.485 178 G N 2.257 111.009 108.800 -0.080 0.000 2.698 178 G HA2 0.091 4.086 3.960 0.058 0.000 0.225 178 G HA3 0.091 4.086 3.960 0.058 0.000 0.225 178 G C 0.495 175.374 174.900 -0.034 0.000 1.345 178 G CA -0.427 44.636 45.100 -0.061 0.000 0.871 178 G HN 1.413 nan 8.290 nan 0.000 0.540 179 G N -0.628 108.165 108.800 -0.013 0.000 2.596 179 G HA2 -0.077 3.918 3.960 0.058 0.000 0.304 179 G HA3 -0.077 3.918 3.960 0.058 0.000 0.304 179 G C 0.558 175.471 174.900 0.021 0.000 1.189 179 G CA 0.790 45.899 45.100 0.014 0.000 0.986 179 G HN 1.860 nan 8.290 nan 0.000 0.548 180 I N 2.666 123.278 120.570 0.070 0.000 2.598 180 I HA 0.191 4.396 4.170 0.058 0.000 0.284 180 I C 1.779 177.930 176.117 0.057 0.000 1.140 180 I CA 0.345 61.718 61.300 0.121 0.000 1.420 180 I CB 0.520 38.676 38.000 0.261 0.000 1.387 180 I HN 0.463 nan 8.210 nan 0.000 0.553 181 L N 5.238 126.478 121.223 0.029 0.000 2.357 181 L HA 0.376 4.750 4.340 0.058 0.000 0.211 181 L C 0.803 177.714 176.870 0.069 0.000 1.075 181 L CA 0.328 55.162 54.840 -0.010 0.000 0.830 181 L CB -0.072 41.958 42.059 -0.048 0.000 0.996 181 L HN 0.761 nan 8.230 nan 0.000 0.467 182 A N -0.745 122.143 122.820 0.114 0.000 2.586 182 A HA 0.615 4.969 4.320 0.058 0.000 0.291 182 A C -1.671 176.028 177.584 0.191 0.000 1.062 182 A CA -0.517 51.541 52.037 0.036 0.000 0.666 182 A CB 0.959 19.747 19.000 -0.353 0.000 1.281 182 A HN 0.413 nan 8.150 nan 0.000 0.421 183 H N -1.250 117.779 119.070 -0.068 0.000 3.037 183 H HA 0.931 5.526 4.556 0.065 0.000 0.355 183 H C -0.787 174.248 175.328 -0.488 0.000 1.263 183 H CA -0.394 55.499 56.048 -0.258 0.000 1.129 183 H CB 1.564 31.119 29.762 -0.345 0.000 1.861 183 H HN 1.738 nan 8.280 nan 0.000 0.546 184 A N 1.302 123.703 122.820 -0.698 0.000 2.594 184 A HA 0.646 5.001 4.320 0.058 0.000 0.291 184 A C -1.922 175.205 177.584 -0.762 0.000 1.105 184 A CA -0.859 50.754 52.037 -0.707 0.000 0.694 184 A CB 1.184 20.002 19.000 -0.303 0.000 1.291 184 A HN 0.448 nan 8.150 nan 0.000 0.410 185 F N 0.676 120.453 119.950 -0.289 0.000 2.450 185 F HA 0.586 5.181 4.527 0.113 0.000 0.332 185 F C 1.270 176.984 175.800 -0.143 0.000 1.093 185 F CA -0.031 57.841 58.000 -0.213 0.000 1.003 185 F CB 1.855 40.746 39.000 -0.182 0.000 1.151 185 F HN 0.789 nan 8.300 nan 0.000 0.474 186 G N 1.750 110.556 108.800 0.011 0.000 2.667 186 G HA2 0.346 4.341 3.960 0.058 0.000 0.250 186 G HA3 0.346 4.341 3.960 0.058 0.000 0.250 186 G C -2.755 172.047 174.900 -0.163 0.000 1.212 186 G CA -1.271 43.783 45.100 -0.077 0.000 0.874 186 G HN 0.325 nan 8.290 nan 0.000 0.561 187 P HA 0.336 nan 4.420 nan 0.000 0.264 187 P C 0.510 177.413 177.300 -0.661 0.000 1.183 187 P CA 1.029 63.530 63.100 -1.000 0.000 0.763 187 P CB 0.964 31.841 31.700 -1.371 0.000 0.807 188 G N 0.798 109.218 108.800 -0.633 0.000 2.321 188 G HA2 0.365 4.360 3.960 0.058 0.000 0.298 188 G HA3 0.365 4.360 3.960 0.058 0.000 0.298 188 G C -0.733 174.134 174.900 -0.055 0.000 1.385 188 G CA -0.364 44.580 45.100 -0.261 0.000 0.856 188 G HN 0.533 nan 8.290 nan 0.000 0.584 189 S N -0.495 115.199 115.700 -0.010 0.000 2.608 189 S HA 0.677 5.182 4.470 0.058 0.000 0.261 189 S C 1.580 176.192 174.600 0.020 0.000 1.314 189 S CA 1.066 59.293 58.200 0.046 0.000 0.992 189 S CB 0.975 64.189 63.200 0.023 0.000 0.935 189 S HN 2.842 nan 8.310 nan 0.000 0.564 190 G N 1.596 110.416 108.800 0.033 0.000 2.596 190 G HA2 -0.355 3.640 3.960 0.058 0.000 0.304 190 G HA3 -0.355 3.640 3.960 0.058 0.000 0.304 190 G C 0.619 175.510 174.900 -0.015 0.000 1.189 190 G CA 0.857 45.955 45.100 -0.003 0.000 0.986 190 G HN 1.752 nan 8.290 nan 0.000 0.548 191 I N 1.638 122.137 120.570 -0.118 0.000 3.001 191 I HA 0.428 4.633 4.170 0.058 0.000 0.268 191 I C 1.787 177.789 176.117 -0.192 0.000 1.267 191 I CA 0.733 61.898 61.300 -0.226 0.000 1.472 191 I CB -1.166 36.513 38.000 -0.535 0.000 1.089 191 I HN 0.990 nan 8.210 nan 0.000 0.468 192 G N 0.845 109.588 108.800 -0.094 0.000 2.224 192 G HA2 0.325 4.320 3.960 0.058 0.000 0.239 192 G HA3 0.325 4.320 3.960 0.058 0.000 0.239 192 G C 1.112 176.126 174.900 0.191 0.000 1.240 192 G CA 0.221 45.325 45.100 0.006 0.000 0.896 192 G HN 1.072 nan 8.290 nan 0.000 0.496 193 G N 2.162 111.107 108.800 0.242 0.000 2.253 193 G HA2 -0.266 3.728 3.960 0.058 0.000 0.251 193 G HA3 -0.266 3.728 3.960 0.058 0.000 0.251 193 G C 0.288 175.353 174.900 0.275 0.000 0.998 193 G CA 0.432 45.783 45.100 0.418 0.000 0.621 193 G HN 0.819 nan 8.290 nan 0.000 0.524 194 D N 1.202 121.735 120.400 0.221 0.000 2.372 194 D HA 0.604 5.278 4.640 0.058 0.000 0.243 194 D C 0.492 176.777 176.300 -0.025 0.000 1.121 194 D CA 1.082 55.172 54.000 0.151 0.000 0.898 194 D CB 1.372 42.269 40.800 0.162 0.000 1.202 194 D HN 0.901 nan 8.370 nan 0.000 0.428 195 A N 2.298 125.087 122.820 -0.051 0.000 2.335 195 A HA 0.479 4.834 4.320 0.058 0.000 0.304 195 A C -1.030 176.447 177.584 -0.180 0.000 1.118 195 A CA -0.641 51.237 52.037 -0.266 0.000 0.757 195 A CB 0.637 19.535 19.000 -0.170 0.000 1.188 195 A HN 0.669 nan 8.150 nan 0.000 0.460 196 H N 0.958 119.695 119.070 -0.556 0.000 2.489 196 H HA 0.551 5.144 4.556 0.061 0.000 0.343 196 H C -1.543 173.497 175.328 -0.481 0.000 1.086 196 H CA -0.466 55.381 56.048 -0.335 0.000 1.198 196 H CB 1.801 31.465 29.762 -0.163 0.000 1.490 196 H HN 0.591 nan 8.280 nan 0.000 0.504 197 F N 1.113 120.953 119.950 -0.184 0.000 2.482 197 F HA 0.089 4.666 4.527 0.083 0.000 0.331 197 F C 0.320 175.962 175.800 -0.262 0.000 1.115 197 F CA -1.000 56.776 58.000 -0.373 0.000 0.955 197 F CB 1.358 39.697 39.000 -1.101 0.000 1.136 197 F HN 0.514 nan 8.300 nan 0.000 0.452 198 D N 2.636 122.805 120.400 -0.385 0.000 2.346 198 D HA -0.025 4.649 4.640 0.058 0.000 0.260 198 D C 1.053 177.461 176.300 0.180 0.000 1.252 198 D CA 0.364 53.935 54.000 -0.715 0.000 0.895 198 D CB 0.970 41.155 40.800 -1.025 0.000 1.097 198 D HN 0.578 nan 8.370 nan 0.000 0.489 199 E N 2.469 122.799 120.200 0.217 0.000 2.338 199 E HA -0.135 4.250 4.350 0.058 0.000 0.197 199 E C 0.652 177.361 176.600 0.181 0.000 1.007 199 E CA 0.861 57.461 56.400 0.334 0.000 0.849 199 E CB 0.151 30.005 29.700 0.256 0.000 0.774 199 E HN 0.423 nan 8.360 nan 0.000 0.506 200 D N 0.546 120.992 120.400 0.076 0.000 2.371 200 D HA -0.055 4.620 4.640 0.058 0.000 0.221 200 D C 0.025 176.285 176.300 -0.066 0.000 0.986 200 D CA 0.451 54.464 54.000 0.022 0.000 0.899 200 D CB 0.062 40.877 40.800 0.025 0.000 0.902 200 D HN 0.216 nan 8.370 nan 0.000 0.530 201 E N -0.071 120.023 120.200 -0.177 0.000 2.345 201 E HA 0.150 4.534 4.350 0.058 0.000 0.259 201 E C -0.380 175.949 176.600 -0.452 0.000 1.117 201 E CA -0.579 55.542 56.400 -0.465 0.000 0.913 201 E CB 0.701 29.797 29.700 -1.007 0.000 1.057 201 E HN -0.045 nan 8.360 nan 0.000 0.432 202 F N 1.568 121.159 119.950 -0.598 0.000 2.308 202 F HA 0.278 4.839 4.527 0.057 0.000 0.370 202 F C -0.978 174.539 175.800 -0.472 0.000 1.100 202 F CA -1.138 56.621 58.000 -0.401 0.000 1.108 202 F CB 0.322 39.193 39.000 -0.215 0.000 1.293 202 F HN 0.305 nan 8.300 nan 0.000 0.478 203 W N 5.040 126.005 121.300 -0.558 0.000 2.238 203 W HA 0.475 5.162 4.660 0.045 0.000 0.321 203 W C 0.364 176.510 176.519 -0.621 0.000 1.293 203 W CA -0.163 56.921 57.345 -0.436 0.000 1.204 203 W CB 1.239 30.537 29.460 -0.270 0.000 1.167 203 W HN 0.604 nan 8.180 nan 0.000 0.553 204 T N -2.213 112.228 114.554 -0.187 0.000 2.812 204 T HA 0.348 4.733 4.350 0.058 0.000 0.294 204 T C 0.629 175.243 174.700 -0.143 0.000 1.159 204 T CA -0.327 61.584 62.100 -0.315 0.000 1.008 204 T CB 1.385 69.829 68.868 -0.706 0.000 1.289 204 T HN 0.410 nan 8.240 nan 0.000 0.514 205 T N -1.497 112.985 114.554 -0.120 0.000 3.129 205 T HA 0.212 4.597 4.350 0.058 0.000 0.251 205 T C 0.852 175.629 174.700 0.129 0.000 1.117 205 T CA 0.510 62.647 62.100 0.062 0.000 1.034 205 T CB -0.802 68.151 68.868 0.142 0.000 0.968 205 T HN 0.938 nan 8.240 nan 0.000 0.526 206 H N -0.397 118.739 119.070 0.110 0.000 4.010 206 H HA 0.514 5.106 4.556 0.060 0.000 0.378 206 H C 1.060 176.325 175.328 -0.106 0.000 1.639 206 H CA -0.029 56.055 56.048 0.061 0.000 1.137 206 H CB 0.590 30.362 29.762 0.017 0.000 1.373 206 H HN 0.120 nan 8.280 nan 0.000 0.737 207 S N -0.419 115.177 115.700 -0.173 0.000 2.527 207 S HA 0.167 4.672 4.470 0.058 0.000 0.222 207 S C 1.180 175.656 174.600 -0.207 0.000 0.985 207 S CA 0.085 57.844 58.200 -0.736 0.000 0.921 207 S CB -0.599 62.082 63.200 -0.865 0.000 0.772 207 S HN 0.799 nan 8.310 nan 0.000 0.529 208 G N 0.459 109.332 108.800 0.122 0.000 2.569 208 G HA2 0.483 4.478 3.960 0.058 0.000 0.249 208 G HA3 0.483 4.478 3.960 0.058 0.000 0.249 208 G C 0.873 175.773 174.900 -0.001 0.000 1.216 208 G CA -0.148 45.026 45.100 0.123 0.000 0.845 208 G HN 0.983 nan 8.290 nan 0.000 0.568 209 G N -0.097 108.745 108.800 0.071 0.000 2.614 209 G HA2 -0.169 3.826 3.960 0.058 0.000 0.303 209 G HA3 -0.169 3.826 3.960 0.058 0.000 0.303 209 G C 0.271 175.107 174.900 -0.107 0.000 1.270 209 G CA 0.768 45.885 45.100 0.029 0.000 0.988 209 G HN 1.386 nan 8.290 nan 0.000 0.551 210 T N 1.603 115.990 114.554 -0.279 0.000 2.792 210 T HA 0.474 4.858 4.350 0.058 0.000 0.280 210 T C 0.163 174.830 174.700 -0.055 0.000 0.990 210 T CA -0.460 61.422 62.100 -0.363 0.000 0.960 210 T CB 1.416 69.768 68.868 -0.860 0.000 0.939 210 T HN 0.697 nan 8.240 nan 0.000 0.439 211 N N 3.155 121.992 118.700 0.228 0.000 2.420 211 N HA 0.030 4.805 4.740 0.058 0.000 0.262 211 N C 0.932 176.675 175.510 0.389 0.000 1.144 211 N CA -0.321 52.929 53.050 0.334 0.000 0.952 211 N CB 0.872 39.666 38.487 0.511 0.000 1.081 211 N HN 0.456 nan 8.380 nan 0.000 0.480 212 L N 6.679 128.106 121.223 0.340 0.000 2.017 212 L HA -0.084 4.291 4.340 0.058 0.000 0.208 212 L C 1.949 178.854 176.870 0.057 0.000 1.073 212 L CA 1.701 56.649 54.840 0.179 0.000 0.745 212 L CB -1.001 41.053 42.059 -0.007 0.000 0.894 212 L HN 0.684 nan 8.230 nan 0.000 0.432 213 F N -0.336 119.589 119.950 -0.041 0.000 2.065 213 F HA -0.288 4.278 4.527 0.065 0.000 0.298 213 F C 2.063 177.775 175.800 -0.147 0.000 1.112 213 F CA 2.120 60.042 58.000 -0.131 0.000 1.212 213 F CB -0.319 38.597 39.000 -0.140 0.000 0.975 213 F HN 0.067 nan 8.300 nan 0.000 0.476 214 L N -0.256 120.815 121.223 -0.253 0.000 2.046 214 L HA -0.215 4.160 4.340 0.058 0.000 0.208 214 L C 2.396 179.169 176.870 -0.163 0.000 1.077 214 L CA 1.794 56.383 54.840 -0.418 0.000 0.747 214 L CB -1.141 40.876 42.059 -0.071 0.000 0.896 214 L HN 0.213 nan 8.230 nan 0.000 0.432 215 T N -0.094 114.532 114.554 0.120 0.000 2.746 215 T HA -0.164 4.221 4.350 0.058 0.000 0.267 215 T C 1.990 176.783 174.700 0.156 0.000 1.039 215 T CA 1.323 63.558 62.100 0.225 0.000 1.142 215 T CB -0.237 68.889 68.868 0.431 0.000 0.866 215 T HN 0.443 nan 8.240 nan 0.000 0.444 216 A N 0.956 123.802 122.820 0.044 0.000 1.969 216 A HA 0.001 4.356 4.320 0.058 0.000 0.218 216 A C 2.571 180.046 177.584 -0.183 0.000 1.169 216 A CA 1.026 53.053 52.037 -0.017 0.000 0.635 216 A CB -0.936 17.930 19.000 -0.224 0.000 0.810 216 A HN 0.349 nan 8.150 nan 0.000 0.445 217 V N -0.427 119.274 119.914 -0.355 0.000 2.287 217 V HA -0.334 3.821 4.120 0.058 0.000 0.248 217 V C 2.450 178.626 176.094 0.136 0.000 1.053 217 V CA 2.571 64.718 62.300 -0.256 0.000 1.027 217 V CB -1.027 30.382 31.823 -0.689 0.000 0.646 217 V HN 0.878 nan 8.190 nan 0.000 0.447 218 H N 0.030 119.076 119.070 -0.040 0.000 2.321 218 H HA -0.153 4.425 4.556 0.035 0.000 0.300 218 H C 2.368 177.603 175.328 -0.156 0.000 1.087 218 H CA 1.908 57.944 56.048 -0.021 0.000 1.319 218 H CB 0.151 29.916 29.762 0.005 0.000 1.379 218 H HN 0.326 nan 8.280 nan 0.000 0.501 219 E N 0.566 120.813 120.200 0.077 0.000 2.077 219 E HA -0.148 4.236 4.350 0.058 0.000 0.193 219 E C 2.503 179.010 176.600 -0.155 0.000 0.989 219 E CA 1.186 57.564 56.400 -0.037 0.000 0.800 219 E CB -0.252 29.341 29.700 -0.178 0.000 0.746 219 E HN 0.632 nan 8.360 nan 0.000 0.452 220 I N 0.815 121.260 120.570 -0.208 0.000 2.361 220 I HA -0.172 4.032 4.170 0.058 0.000 0.251 220 I C 2.441 178.266 176.117 -0.488 0.000 1.133 220 I CA 1.078 62.173 61.300 -0.342 0.000 1.413 220 I CB -0.582 37.083 38.000 -0.557 0.000 1.073 220 I HN 0.109 nan 8.210 nan 0.000 0.424 221 G N 0.532 108.987 108.800 -0.576 0.000 2.513 221 G HA2 -0.293 3.702 3.960 0.058 0.000 0.219 221 G HA3 -0.293 3.702 3.960 0.058 0.000 0.219 221 G C 1.511 176.104 174.900 -0.510 0.000 1.160 221 G CA 0.986 45.563 45.100 -0.872 0.000 0.767 221 G HN 0.358 nan 8.290 nan 0.000 0.571 222 H N 0.739 119.611 119.070 -0.329 0.000 2.353 222 H HA -0.005 4.614 4.556 0.104 0.000 0.300 222 H C 3.045 178.268 175.328 -0.176 0.000 1.090 222 H CA 1.385 57.278 56.048 -0.259 0.000 1.327 222 H CB -0.602 29.006 29.762 -0.256 0.000 1.383 222 H HN 0.295 nan 8.280 nan 0.000 0.508 223 S N 0.487 116.185 115.700 -0.004 0.000 2.440 223 S HA -0.064 4.440 4.470 0.058 0.000 0.238 223 S C 2.179 176.930 174.600 0.252 0.000 1.010 223 S CA 0.665 58.934 58.200 0.116 0.000 0.972 223 S CB -0.113 63.168 63.200 0.135 0.000 0.774 223 S HN 0.297 nan 8.310 nan 0.000 0.501 224 L N -0.199 121.084 121.223 0.100 0.000 2.567 224 L HA 0.280 4.655 4.340 0.058 0.000 0.225 224 L C 1.676 178.636 176.870 0.150 0.000 1.119 224 L CA 0.475 55.450 54.840 0.225 0.000 0.871 224 L CB -0.047 42.011 42.059 -0.001 0.000 1.036 224 L HN 0.495 nan 8.230 nan 0.000 0.459 225 G N 0.025 108.817 108.800 -0.013 0.000 2.205 225 G HA2 -0.178 3.817 3.960 0.058 0.000 0.180 225 G HA3 -0.178 3.817 3.960 0.058 0.000 0.180 225 G C 0.093 174.950 174.900 -0.072 0.000 1.004 225 G CA -0.621 44.441 45.100 -0.064 0.000 0.670 225 G HN 0.096 nan 8.290 nan 0.000 0.496 226 L N 1.172 122.334 121.223 -0.101 0.000 2.417 226 L HA 0.596 4.971 4.340 0.058 0.000 0.268 226 L C 1.447 178.299 176.870 -0.029 0.000 1.158 226 L CA 0.151 54.928 54.840 -0.105 0.000 0.819 226 L CB 0.949 42.881 42.059 -0.212 0.000 1.112 226 L HN 0.225 nan 8.230 nan 0.000 0.458 227 G N 0.272 109.052 108.800 -0.032 0.000 2.671 227 G HA2 0.342 4.337 3.960 0.058 0.000 0.275 227 G HA3 0.342 4.337 3.960 0.058 0.000 0.275 227 G C -0.726 174.181 174.900 0.012 0.000 1.368 227 G CA -0.574 44.504 45.100 -0.037 0.000 1.044 227 G HN 0.640 nan 8.290 nan 0.000 0.543 228 H N -1.103 118.025 119.070 0.098 0.000 2.615 228 H HA 0.417 4.974 4.556 0.002 0.000 0.363 228 H C 0.213 175.586 175.328 0.074 0.000 1.148 228 H CA 0.063 56.161 56.048 0.083 0.000 1.401 228 H CB 1.363 31.175 29.762 0.083 0.000 1.461 228 H HN 0.390 nan 8.280 nan 0.000 0.588 229 S N 0.329 116.186 115.700 0.261 0.000 2.549 229 S HA 0.103 4.608 4.470 0.058 0.000 0.297 229 S C 1.021 175.794 174.600 0.288 0.000 1.115 229 S CA -0.472 57.863 58.200 0.225 0.000 1.059 229 S CB 0.949 64.279 63.200 0.217 0.000 1.046 229 S HN 0.741 nan 8.310 nan 0.000 0.506 230 S N 2.029 117.875 115.700 0.244 0.000 2.562 230 S HA 0.072 4.577 4.470 0.058 0.000 0.221 230 S C 0.254 175.052 174.600 0.330 0.000 0.975 230 S CA -0.077 58.300 58.200 0.296 0.000 0.918 230 S CB -0.264 63.039 63.200 0.173 0.000 0.772 230 S HN 0.731 nan 8.310 nan 0.000 0.531 231 D N 3.456 123.991 120.400 0.225 0.000 2.325 231 D HA 0.240 4.915 4.640 0.058 0.000 0.251 231 D C -1.402 174.781 176.300 -0.196 0.000 1.196 231 D CA -2.353 51.666 54.000 0.031 0.000 0.866 231 D CB 1.566 42.386 40.800 0.032 0.000 1.101 231 D HN 0.049 nan 8.370 nan 0.000 0.476 232 P HA -0.152 nan 4.420 nan 0.000 0.221 232 P C 0.620 177.612 177.300 -0.513 0.000 1.145 232 P CA 1.012 63.400 63.100 -1.186 0.000 0.795 232 P CB 0.367 31.582 31.700 -0.809 0.000 0.775 233 K N -0.603 119.644 120.400 -0.255 0.000 2.365 233 K HA 0.182 4.537 4.320 0.058 0.000 0.197 233 K C 1.154 177.723 176.600 -0.052 0.000 1.042 233 K CA -0.008 56.199 56.287 -0.133 0.000 0.987 233 K CB 0.029 32.467 32.500 -0.104 0.000 0.779 233 K HN 0.078 nan 8.250 nan 0.000 0.484 234 A N 0.990 123.815 122.820 0.007 0.000 2.354 234 A HA 0.094 4.449 4.320 0.058 0.000 0.269 234 A C 1.213 178.907 177.584 0.184 0.000 1.109 234 A CA -0.322 51.774 52.037 0.100 0.000 0.800 234 A CB 0.988 20.075 19.000 0.145 0.000 1.045 234 A HN 0.022 nan 8.150 nan 0.000 0.489 235 V N 2.592 122.629 119.914 0.206 0.000 2.594 235 V HA -0.147 4.008 4.120 0.058 0.000 0.253 235 V C 1.622 177.933 176.094 0.362 0.000 1.069 235 V CA 1.850 64.322 62.300 0.286 0.000 1.082 235 V CB -0.434 31.584 31.823 0.326 0.000 0.680 235 V HN 0.791 nan 8.190 nan 0.000 0.469 236 M N -0.759 118.999 119.600 0.264 0.000 2.618 236 M HA 0.157 4.671 4.480 0.058 0.000 0.240 236 M C 0.547 177.042 176.300 0.325 0.000 1.123 236 M CA -0.456 54.939 55.300 0.158 0.000 1.060 236 M CB -1.335 31.296 32.600 0.053 0.000 1.535 236 M HN 0.332 nan 8.290 nan 0.000 0.507 237 F N 2.992 123.045 119.950 0.173 0.000 2.572 237 F HA 0.123 4.701 4.527 0.085 0.000 0.370 237 F C -1.434 174.384 175.800 0.030 0.000 1.103 237 F CA -1.690 56.362 58.000 0.086 0.000 1.286 237 F CB 0.573 39.603 39.000 0.050 0.000 1.105 237 F HN -0.003 nan 8.300 nan 0.000 0.583 238 P HA -0.029 nan 4.420 nan 0.000 0.239 238 P C -0.574 176.440 177.300 -0.477 0.000 1.184 238 P CA 1.064 63.688 63.100 -0.793 0.000 0.760 238 P CB 0.013 31.210 31.700 -0.838 0.000 0.884 239 T N -0.189 114.147 114.554 -0.364 0.000 2.779 239 T HA 0.228 4.613 4.350 0.058 0.000 0.280 239 T C -0.793 173.975 174.700 0.113 0.000 0.987 239 T CA -0.452 61.625 62.100 -0.038 0.000 0.966 239 T CB 0.479 69.423 68.868 0.126 0.000 0.933 239 T HN -0.077 nan 8.240 nan 0.000 0.442 240 Y N 3.599 123.888 120.300 -0.019 0.000 2.442 240 Y HA 0.404 4.986 4.550 0.053 0.000 0.330 240 Y C 0.273 176.215 175.900 0.070 0.000 1.129 240 Y CA 0.058 58.164 58.100 0.009 0.000 1.365 240 Y CB 0.407 38.860 38.460 -0.013 0.000 1.233 240 Y HN 0.497 nan 8.280 nan 0.000 0.529 241 K N 6.674 126.690 120.400 -0.640 0.000 2.553 241 K HA 0.169 4.524 4.320 0.058 0.000 0.250 241 K C -1.957 174.277 176.600 -0.610 0.000 0.953 241 K CA -0.871 55.134 56.287 -0.470 0.000 0.800 241 K CB 0.963 33.378 32.500 -0.141 0.000 1.243 241 K HN 0.722 nan 8.250 nan 0.000 0.435 242 Y N 4.325 124.323 120.300 -0.503 0.000 2.620 242 Y HA 0.226 4.809 4.550 0.056 0.000 0.330 242 Y C -0.453 175.396 175.900 -0.085 0.000 1.186 242 Y CA 0.404 58.367 58.100 -0.228 0.000 1.467 242 Y CB 0.600 39.055 38.460 -0.009 0.000 1.262 242 Y HN 0.284 nan 8.280 nan 0.000 0.550 243 V N 3.285 122.700 119.914 -0.833 0.000 2.962 243 V HA 0.361 4.515 4.120 0.058 0.000 0.313 243 V C -0.444 175.132 176.094 -0.863 0.000 1.099 243 V CA -1.341 60.624 62.300 -0.558 0.000 0.971 243 V CB 1.830 33.548 31.823 -0.176 0.000 1.028 243 V HN 0.749 nan 8.190 nan 0.000 0.430 244 D N 2.142 122.350 120.400 -0.321 0.000 2.502 244 D HA 0.008 4.683 4.640 0.058 0.000 0.249 244 D C 1.339 177.624 176.300 -0.025 0.000 1.188 244 D CA 0.753 54.710 54.000 -0.072 0.000 0.890 244 D CB 0.907 41.745 40.800 0.063 0.000 1.140 244 D HN 0.762 nan 8.370 nan 0.000 0.505 245 I N 1.587 122.177 120.570 0.034 0.000 2.676 245 I HA -0.121 4.084 4.170 0.058 0.000 0.259 245 I C 1.358 177.491 176.117 0.027 0.000 1.194 245 I CA 0.334 61.681 61.300 0.079 0.000 1.473 245 I CB -0.144 37.904 38.000 0.080 0.000 1.096 245 I HN 0.133 nan 8.210 nan 0.000 0.443 246 N N 1.508 120.233 118.700 0.041 0.000 2.396 246 N HA -0.088 4.687 4.740 0.058 0.000 0.180 246 N C 1.435 176.966 175.510 0.034 0.000 1.028 246 N CA 1.906 54.967 53.050 0.018 0.000 0.893 246 N CB -0.127 38.383 38.487 0.038 0.000 0.967 246 N HN 0.645 nan 8.380 nan 0.000 0.440 247 T N -2.801 111.788 114.554 0.058 0.000 3.132 247 T HA 0.175 4.560 4.350 0.058 0.000 0.274 247 T C 0.203 174.931 174.700 0.046 0.000 1.011 247 T CA -0.680 61.443 62.100 0.037 0.000 0.899 247 T CB -0.740 68.136 68.868 0.014 0.000 1.089 247 T HN 0.010 nan 8.240 nan 0.000 0.543 248 F N 3.310 123.250 119.950 -0.016 0.000 2.607 248 F HA 0.437 4.998 4.527 0.057 0.000 0.374 248 F C 0.391 176.181 175.800 -0.017 0.000 1.104 248 F CA -0.227 57.775 58.000 0.003 0.000 1.296 248 F CB 0.398 39.477 39.000 0.131 0.000 1.085 248 F HN 0.053 nan 8.300 nan 0.000 0.584 249 R N 6.102 125.912 120.500 -1.150 0.000 2.651 249 R HA 0.433 4.808 4.340 0.058 0.000 0.278 249 R C -1.190 174.413 176.300 -1.161 0.000 1.010 249 R CA -1.205 54.337 56.100 -0.929 0.000 0.896 249 R CB 1.784 31.833 30.300 -0.418 0.000 1.211 249 R HN 0.649 nan 8.270 nan 0.000 0.456 250 L N 1.974 122.761 121.223 -0.728 0.000 2.483 250 L HA 0.055 4.429 4.340 0.058 0.000 0.276 250 L C 1.020 177.730 176.870 -0.266 0.000 1.213 250 L CA 0.218 54.812 54.840 -0.410 0.000 0.843 250 L CB 0.488 42.384 42.059 -0.271 0.000 1.107 250 L HN 0.744 nan 8.230 nan 0.000 0.487 251 S N 1.826 117.435 115.700 -0.152 0.000 2.614 251 S HA 0.309 4.814 4.470 0.058 0.000 0.265 251 S C 1.124 175.697 174.600 -0.044 0.000 1.303 251 S CA -0.232 57.913 58.200 -0.091 0.000 1.000 251 S CB 1.514 64.686 63.200 -0.047 0.000 0.935 251 S HN 0.696 nan 8.310 nan 0.000 0.551 252 A N 0.886 123.686 122.820 -0.033 0.000 1.948 252 A HA -0.149 4.206 4.320 0.058 0.000 0.220 252 A C 1.801 179.399 177.584 0.023 0.000 1.177 252 A CA 2.219 54.251 52.037 -0.007 0.000 0.636 252 A CB -1.540 17.454 19.000 -0.010 0.000 0.815 252 A HN 1.022 nan 8.150 nan 0.000 0.449 253 D N -0.351 120.067 120.400 0.028 0.000 2.117 253 D HA -0.158 4.517 4.640 0.058 0.000 0.197 253 D C 1.388 177.742 176.300 0.090 0.000 0.987 253 D CA 1.554 55.587 54.000 0.055 0.000 0.829 253 D CB -0.102 40.732 40.800 0.057 0.000 0.961 253 D HN 0.417 nan 8.370 nan 0.000 0.460 254 D N -0.097 120.367 120.400 0.106 0.000 2.104 254 D HA -0.142 4.532 4.640 0.058 0.000 0.194 254 D C 2.306 178.739 176.300 0.222 0.000 0.994 254 D CA 0.765 54.880 54.000 0.192 0.000 0.830 254 D CB -0.220 40.693 40.800 0.188 0.000 0.959 254 D HN 0.391 nan 8.370 nan 0.000 0.452 255 I N 0.620 121.272 120.570 0.135 0.000 2.202 255 I HA -0.228 3.977 4.170 0.058 0.000 0.242 255 I C 2.643 178.836 176.117 0.128 0.000 1.091 255 I CA 0.885 62.266 61.300 0.134 0.000 1.368 255 I CB -0.121 37.916 38.000 0.062 0.000 1.058 255 I HN -0.124 nan 8.210 nan 0.000 0.410 256 R N 0.643 121.198 120.500 0.091 0.000 2.091 256 R HA -0.153 4.222 4.340 0.058 0.000 0.238 256 R C 2.399 178.751 176.300 0.086 0.000 1.136 256 R CA 1.668 57.813 56.100 0.076 0.000 0.959 256 R CB -0.754 29.579 30.300 0.054 0.000 0.856 256 R HN 0.485 nan 8.270 nan 0.000 0.437 257 G N 0.797 109.658 108.800 0.102 0.000 2.459 257 G HA2 -0.285 3.710 3.960 0.058 0.000 0.217 257 G HA3 -0.285 3.710 3.960 0.058 0.000 0.217 257 G C 1.313 176.275 174.900 0.103 0.000 1.183 257 G CA 0.774 45.928 45.100 0.090 0.000 0.776 257 G HN 0.249 nan 8.290 nan 0.000 0.552 258 I N 0.487 121.164 120.570 0.179 0.000 2.439 258 I HA -0.045 4.160 4.170 0.058 0.000 0.251 258 I C 2.670 178.932 176.117 0.242 0.000 1.139 258 I CA 1.136 62.574 61.300 0.231 0.000 1.438 258 I CB -0.091 38.127 38.000 0.363 0.000 1.085 258 I HN 0.228 nan 8.210 nan 0.000 0.427 259 Q N -0.672 119.239 119.800 0.186 0.000 2.472 259 Q HA -0.053 4.321 4.340 0.058 0.000 0.208 259 Q C 2.084 178.136 176.000 0.086 0.000 0.958 259 Q CA 1.021 56.913 55.803 0.148 0.000 0.932 259 Q CB -0.092 28.720 28.738 0.122 0.000 1.007 259 Q HN 0.638 nan 8.270 nan 0.000 0.508 260 S N -0.446 115.290 115.700 0.059 0.000 2.489 260 S HA 0.026 4.531 4.470 0.058 0.000 0.228 260 S C 1.633 176.205 174.600 -0.047 0.000 0.995 260 S CA 0.387 58.593 58.200 0.010 0.000 0.934 260 S CB 0.060 63.265 63.200 0.007 0.000 0.771 260 S HN 0.305 nan 8.310 nan 0.000 0.522 261 L N -1.517 119.662 121.223 -0.073 0.000 2.500 261 L HA 0.437 4.812 4.340 0.058 0.000 0.219 261 L C -0.201 176.349 176.870 -0.535 0.000 1.057 261 L CA 0.118 54.764 54.840 -0.324 0.000 0.854 261 L CB 0.151 41.973 42.059 -0.395 0.000 1.078 261 L HN 0.257 nan 8.230 nan 0.000 0.480 262 Y N -0.475 119.864 120.300 0.065 0.000 2.545 262 Y HA 0.635 5.217 4.550 0.054 0.000 0.348 262 Y C 0.762 176.709 175.900 0.077 0.000 1.002 262 Y CA -0.700 57.453 58.100 0.088 0.000 1.039 262 Y CB 1.390 39.919 38.460 0.116 0.000 1.271 262 Y HN 0.101 nan 8.280 nan 0.000 0.467 263 G N 0.000 108.940 108.800 0.234 0.000 5.446 263 G HA2 0.000 3.995 3.960 0.058 0.000 0.244 263 G HA3 0.000 3.995 3.960 0.058 0.000 0.244 263 G CA 0.000 45.184 45.100 0.140 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925