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 3n2u_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 3.977 3.960 0.029 0.000 0.244 106 G C 0.000 174.824 174.900 -0.126 0.000 0.946 106 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 107 P HA 0.560 nan 4.420 nan 0.000 0.275 107 P C -0.406 176.753 177.300 -0.235 0.000 1.228 107 P CA -0.112 62.873 63.100 -0.192 0.000 0.786 107 P CB 1.499 33.067 31.700 -0.220 0.000 0.927 108 V N -2.093 117.670 119.914 -0.252 0.000 3.130 108 V HA 0.556 4.693 4.120 0.029 0.000 0.310 108 V C -0.968 175.020 176.094 -0.176 0.000 1.158 108 V CA -1.433 60.731 62.300 -0.226 0.000 1.029 108 V CB 1.458 33.061 31.823 -0.367 0.000 1.057 108 V HN 0.509 nan 8.190 nan 0.000 0.436 109 W N 1.468 122.906 121.300 0.230 0.000 2.253 109 W HA 0.565 5.242 4.660 0.028 0.000 0.322 109 W C 1.105 177.704 176.519 0.134 0.000 1.342 109 W CA -0.586 56.868 57.345 0.181 0.000 1.218 109 W CB 0.660 30.241 29.460 0.201 0.000 1.205 109 W HN 0.398 nan 8.180 nan 0.000 0.551 110 R N 3.423 124.077 120.500 0.257 0.000 2.702 110 R HA 0.120 4.477 4.340 0.029 0.000 0.314 110 R C -0.356 175.962 176.300 0.030 0.000 1.152 110 R CA -0.098 56.061 56.100 0.098 0.000 1.097 110 R CB -0.658 29.669 30.300 0.046 0.000 1.343 110 R HN 0.594 nan 8.270 nan 0.000 0.575 111 K N -2.157 118.269 120.400 0.043 0.000 2.556 111 K HA 0.367 4.704 4.320 0.029 0.000 0.274 111 K C -0.283 176.244 176.600 -0.121 0.000 0.966 111 K CA -0.877 55.364 56.287 -0.076 0.000 0.865 111 K CB 1.193 33.723 32.500 0.050 0.000 1.444 111 K HN -0.217 nan 8.250 nan 0.000 0.433 112 H N -0.007 119.039 119.070 -0.041 0.000 2.516 112 H HA 0.132 4.705 4.556 0.028 0.000 0.284 112 H C -0.262 174.810 175.328 -0.427 0.000 0.999 112 H CA 0.569 56.468 56.048 -0.249 0.000 1.303 112 H CB 0.155 29.713 29.762 -0.341 0.000 1.452 112 H HN 0.442 nan 8.280 nan 0.000 0.530 113 Y N 1.597 121.871 120.300 -0.042 0.000 2.425 113 Y HA 0.228 4.795 4.550 0.029 0.000 0.347 113 Y C 0.191 175.973 175.900 -0.197 0.000 0.976 113 Y CA -0.413 57.610 58.100 -0.130 0.000 1.190 113 Y CB 0.787 39.202 38.460 -0.076 0.000 1.136 113 Y HN -0.087 nan 8.280 nan 0.000 0.517 114 I N 3.333 123.791 120.570 -0.187 0.000 2.474 114 I HA 0.317 4.504 4.170 0.029 0.000 0.294 114 I C 0.194 176.252 176.117 -0.099 0.000 1.005 114 I CA -0.867 60.285 61.300 -0.246 0.000 1.113 114 I CB 1.722 39.510 38.000 -0.354 0.000 1.289 114 I HN 0.512 nan 8.210 nan 0.000 0.436 115 T N 3.373 117.852 114.554 -0.124 0.000 2.895 115 T HA 0.765 5.132 4.350 0.029 0.000 0.283 115 T C -0.701 173.970 174.700 -0.048 0.000 1.014 115 T CA -0.558 61.483 62.100 -0.098 0.000 1.037 115 T CB 1.781 70.584 68.868 -0.108 0.000 1.006 115 T HN 0.503 nan 8.240 nan 0.000 0.468 116 Y N -0.313 119.865 120.300 -0.205 0.000 2.576 116 Y HA 0.839 5.407 4.550 0.031 0.000 0.346 116 Y C -0.567 175.292 175.900 -0.068 0.000 1.018 116 Y CA -1.584 56.425 58.100 -0.150 0.000 1.050 116 Y CB 1.809 40.105 38.460 -0.272 0.000 1.280 116 Y HN 0.942 nan 8.280 nan 0.000 0.474 117 R N 2.794 123.364 120.500 0.116 0.000 2.621 117 R HA 0.595 4.953 4.340 0.029 0.000 0.284 117 R C -1.982 174.391 176.300 0.122 0.000 0.998 117 R CA -0.772 55.349 56.100 0.035 0.000 0.895 117 R CB 1.628 31.936 30.300 0.015 0.000 1.195 117 R HN 0.958 nan 8.270 nan 0.000 0.450 118 I N 4.469 125.081 120.570 0.069 0.000 2.291 118 I HA 0.048 4.236 4.170 0.029 0.000 0.292 118 I C 1.092 177.180 176.117 -0.047 0.000 1.064 118 I CA -0.276 61.006 61.300 -0.030 0.000 1.269 118 I CB 1.250 39.121 38.000 -0.216 0.000 1.418 118 I HN 0.752 nan 8.210 nan 0.000 0.485 119 N N 5.668 124.366 118.700 -0.003 0.000 2.120 119 N HA -0.147 4.610 4.740 0.029 0.000 0.188 119 N C 0.115 175.655 175.510 0.049 0.000 1.024 119 N CA 1.351 54.423 53.050 0.038 0.000 0.852 119 N CB 0.274 38.795 38.487 0.056 0.000 1.003 119 N HN 0.800 nan 8.380 nan 0.000 0.424 120 N N -2.415 116.297 118.700 0.020 0.000 2.961 120 N HA 0.063 4.820 4.740 0.029 0.000 0.245 120 N C -1.944 173.583 175.510 0.028 0.000 1.404 120 N CA -0.579 52.530 53.050 0.099 0.000 0.880 120 N CB 0.411 38.985 38.487 0.145 0.000 1.461 120 N HN -0.025 nan 8.380 nan 0.000 0.510 121 Y N -0.136 120.192 120.300 0.047 0.000 2.364 121 Y HA 0.345 4.914 4.550 0.032 0.000 0.340 121 Y C 0.989 176.662 175.900 -0.379 0.000 0.975 121 Y CA -0.572 57.442 58.100 -0.144 0.000 1.089 121 Y CB 2.007 40.411 38.460 -0.092 0.000 1.192 121 Y HN 0.598 nan 8.280 nan 0.000 0.454 122 T N 5.550 119.586 114.554 -0.864 0.000 2.934 122 T HA 0.032 4.400 4.350 0.029 0.000 0.306 122 T C -1.371 173.181 174.700 -0.248 0.000 1.042 122 T CA -1.110 60.578 62.100 -0.685 0.000 1.145 122 T CB 0.562 68.829 68.868 -1.002 0.000 0.982 122 T HN 0.522 nan 8.240 nan 0.000 0.544 123 P HA 0.091 nan 4.420 nan 0.000 0.245 123 P C 0.352 177.651 177.300 -0.003 0.000 1.212 123 P CA 0.333 63.419 63.100 -0.024 0.000 0.774 123 P CB 0.265 31.980 31.700 0.025 0.000 0.999 124 D N -0.489 119.881 120.400 -0.049 0.000 2.312 124 D HA 0.054 4.711 4.640 0.029 0.000 0.211 124 D C 1.082 177.279 176.300 -0.172 0.000 0.964 124 D CA 1.026 54.965 54.000 -0.101 0.000 0.877 124 D CB 0.020 40.585 40.800 -0.391 0.000 0.924 124 D HN 0.307 nan 8.370 nan 0.000 0.515 125 M N -0.004 119.521 119.600 -0.126 0.000 2.619 125 M HA 0.243 4.741 4.480 0.029 0.000 0.297 125 M C -0.613 175.661 176.300 -0.043 0.000 1.229 125 M CA -0.927 54.319 55.300 -0.090 0.000 0.860 125 M CB 2.245 34.783 32.600 -0.105 0.000 1.741 125 M HN -0.353 nan 8.290 nan 0.000 0.462 126 N N 1.592 120.282 118.700 -0.017 0.000 2.492 126 N HA 0.106 4.864 4.740 0.029 0.000 0.260 126 N C 0.611 176.104 175.510 -0.029 0.000 1.215 126 N CA -0.003 53.034 53.050 -0.021 0.000 0.923 126 N CB 0.872 39.356 38.487 -0.005 0.000 1.092 126 N HN 0.521 nan 8.380 nan 0.000 0.448 127 R N 2.097 122.543 120.500 -0.090 0.000 2.096 127 R HA -0.210 4.147 4.340 0.029 0.000 0.240 127 R C 1.707 177.990 176.300 -0.030 0.000 1.139 127 R CA 1.564 57.559 56.100 -0.175 0.000 0.952 127 R CB -0.558 29.508 30.300 -0.389 0.000 0.854 127 R HN 0.785 nan 8.270 nan 0.000 0.436 128 E N 0.701 120.889 120.200 -0.019 0.000 2.153 128 E HA -0.191 4.177 4.350 0.029 0.000 0.194 128 E C 0.806 177.470 176.600 0.107 0.000 0.988 128 E CA 1.441 57.864 56.400 0.039 0.000 0.811 128 E CB -0.142 29.559 29.700 0.002 0.000 0.746 128 E HN 0.220 nan 8.360 nan 0.000 0.466 129 D N 0.906 121.360 120.400 0.089 0.000 2.162 129 D HA -0.060 4.597 4.640 0.029 0.000 0.203 129 D C 2.198 178.587 176.300 0.150 0.000 0.967 129 D CA 0.824 54.900 54.000 0.128 0.000 0.840 129 D CB 0.003 40.849 40.800 0.078 0.000 0.972 129 D HN 0.110 nan 8.370 nan 0.000 0.482 130 V N 1.612 121.609 119.914 0.137 0.000 2.261 130 V HA -0.230 3.907 4.120 0.029 0.000 0.246 130 V C 1.919 178.130 176.094 0.195 0.000 1.047 130 V CA 1.764 64.152 62.300 0.147 0.000 1.015 130 V CB -0.434 31.532 31.823 0.238 0.000 0.642 130 V HN 0.063 nan 8.190 nan 0.000 0.446 131 D N -1.159 119.415 120.400 0.289 0.000 2.133 131 D HA -0.227 4.431 4.640 0.029 0.000 0.195 131 D C 1.933 178.396 176.300 0.272 0.000 0.997 131 D CA 1.798 55.975 54.000 0.295 0.000 0.840 131 D CB -0.318 40.651 40.800 0.280 0.000 0.947 131 D HN 0.617 nan 8.370 nan 0.000 0.452 132 Y N 1.018 121.389 120.300 0.118 0.000 2.200 132 Y HA -0.140 4.429 4.550 0.031 0.000 0.290 132 Y C 2.333 178.293 175.900 0.100 0.000 1.137 132 Y CA 1.529 59.687 58.100 0.096 0.000 1.163 132 Y CB -0.021 38.474 38.460 0.058 0.000 0.988 132 Y HN -0.047 nan 8.280 nan 0.000 0.518 133 A N 0.548 123.406 122.820 0.064 0.000 1.883 133 A HA -0.198 4.140 4.320 0.029 0.000 0.217 133 A C 2.053 179.638 177.584 0.002 0.000 1.186 133 A CA 1.914 53.972 52.037 0.035 0.000 0.624 133 A CB -0.898 18.147 19.000 0.074 0.000 0.822 133 A HN 0.497 nan 8.150 nan 0.000 0.444 134 I N -0.418 120.133 120.570 -0.032 0.000 2.179 134 I HA -0.194 3.993 4.170 0.029 0.000 0.242 134 I C 2.533 178.635 176.117 -0.026 0.000 1.088 134 I CA 1.796 63.033 61.300 -0.105 0.000 1.357 134 I CB -1.335 36.642 38.000 -0.038 0.000 1.051 134 I HN 0.451 nan 8.210 nan 0.000 0.409 135 R N 1.151 121.705 120.500 0.089 0.000 2.080 135 R HA -0.185 4.172 4.340 0.029 0.000 0.236 135 R C 2.333 178.661 176.300 0.047 0.000 1.137 135 R CA 1.486 57.678 56.100 0.152 0.000 0.943 135 R CB 0.001 30.410 30.300 0.182 0.000 0.846 135 R HN 0.141 nan 8.270 nan 0.000 0.431 136 K N 0.112 120.441 120.400 -0.118 0.000 2.097 136 K HA -0.104 4.233 4.320 0.029 0.000 0.206 136 K C 1.984 178.667 176.600 0.138 0.000 1.049 136 K CA 1.388 57.629 56.287 -0.077 0.000 0.933 136 K CB -0.336 31.964 32.500 -0.333 0.000 0.717 136 K HN 0.316 nan 8.250 nan 0.000 0.442 137 A N 0.467 123.303 122.820 0.027 0.000 1.898 137 A HA -0.109 4.229 4.320 0.029 0.000 0.216 137 A C 2.130 179.529 177.584 -0.308 0.000 1.181 137 A CA 1.114 52.961 52.037 -0.318 0.000 0.620 137 A CB -0.751 17.930 19.000 -0.533 0.000 0.819 137 A HN 0.208 nan 8.150 nan 0.000 0.442 138 F N 0.169 119.960 119.950 -0.265 0.000 2.126 138 F HA -0.247 4.299 4.527 0.032 0.000 0.299 138 F C 2.800 178.564 175.800 -0.059 0.000 1.096 138 F CA 1.889 59.650 58.000 -0.400 0.000 1.255 138 F CB -0.292 38.316 39.000 -0.654 0.000 0.997 138 F HN 0.288 nan 8.300 nan 0.000 0.479 139 Q N -0.248 119.664 119.800 0.187 0.000 2.135 139 Q HA -0.181 4.176 4.340 0.029 0.000 0.204 139 Q C 2.368 178.434 176.000 0.111 0.000 0.981 139 Q CA 1.599 57.514 55.803 0.186 0.000 0.856 139 Q CB -0.463 28.351 28.738 0.127 0.000 0.902 139 Q HN 0.280 nan 8.270 nan 0.000 0.425 140 V N -0.335 119.571 119.914 -0.014 0.000 2.324 140 V HA -0.281 3.856 4.120 0.029 0.000 0.250 140 V C 1.542 177.496 176.094 -0.233 0.000 1.060 140 V CA 2.087 64.275 62.300 -0.188 0.000 1.042 140 V CB -0.553 31.027 31.823 -0.405 0.000 0.650 140 V HN 0.494 nan 8.190 nan 0.000 0.450 141 W N 0.077 121.437 121.300 0.100 0.000 2.494 141 W HA -0.057 4.620 4.660 0.029 0.000 0.286 141 W C 2.836 179.480 176.519 0.209 0.000 1.218 141 W CA 0.893 58.320 57.345 0.137 0.000 1.313 141 W CB -0.549 28.976 29.460 0.108 0.000 1.105 141 W HN 0.289 nan 8.180 nan 0.000 0.561 142 S N 0.277 116.292 115.700 0.526 0.000 2.447 142 S HA -0.175 4.312 4.470 0.029 0.000 0.233 142 S C 1.516 176.215 174.600 0.164 0.000 1.006 142 S CA 1.201 59.594 58.200 0.321 0.000 0.957 142 S CB -0.645 62.755 63.200 0.333 0.000 0.773 142 S HN 0.199 nan 8.310 nan 0.000 0.507 143 N N 1.816 120.603 118.700 0.145 0.000 2.289 143 N HA -0.050 4.707 4.740 0.029 0.000 0.184 143 N C 1.445 176.998 175.510 0.072 0.000 1.016 143 N CA 1.579 54.676 53.050 0.079 0.000 0.872 143 N CB -0.212 38.300 38.487 0.042 0.000 0.973 143 N HN 0.697 nan 8.380 nan 0.000 0.433 144 V N -3.817 116.164 119.914 0.113 0.000 3.252 144 V HA 0.383 4.521 4.120 0.029 0.000 0.320 144 V C 0.346 176.527 176.094 0.144 0.000 1.459 144 V CA -0.005 62.365 62.300 0.115 0.000 1.095 144 V CB -0.010 31.886 31.823 0.121 0.000 0.997 144 V HN 0.166 nan 8.190 nan 0.000 0.469 145 T N -3.459 111.171 114.554 0.128 0.000 2.812 145 T HA 0.652 5.019 4.350 0.029 0.000 0.294 145 T C -2.700 172.004 174.700 0.007 0.000 1.159 145 T CA -1.115 61.046 62.100 0.101 0.000 1.008 145 T CB 1.530 70.450 68.868 0.087 0.000 1.289 145 T HN -0.003 nan 8.240 nan 0.000 0.514 146 P HA 0.306 nan 4.420 nan 0.000 0.245 146 P C 0.031 177.171 177.300 -0.267 0.000 1.212 146 P CA -0.076 62.916 63.100 -0.181 0.000 0.774 146 P CB -0.144 31.394 31.700 -0.269 0.000 0.999 147 L N 0.166 121.246 121.223 -0.239 0.000 2.439 147 L HA 0.181 4.539 4.340 0.029 0.000 0.269 147 L C 0.892 177.423 176.870 -0.564 0.000 1.179 147 L CA 0.098 54.668 54.840 -0.449 0.000 0.828 147 L CB 0.289 41.971 42.059 -0.628 0.000 1.106 147 L HN -0.198 nan 8.230 nan 0.000 0.467 148 K N 2.884 122.872 120.400 -0.686 0.000 2.345 148 K HA 0.525 4.862 4.320 0.029 0.000 0.255 148 K C -1.197 175.039 176.600 -0.607 0.000 0.934 148 K CA -0.458 55.521 56.287 -0.513 0.000 0.801 148 K CB 2.025 34.323 32.500 -0.337 0.000 1.137 148 K HN 0.174 nan 8.250 nan 0.000 0.424 149 F N 0.341 120.277 119.950 -0.022 0.000 2.469 149 F HA 0.404 4.949 4.527 0.030 0.000 0.332 149 F C 0.400 176.186 175.800 -0.024 0.000 1.103 149 F CA -0.563 57.390 58.000 -0.078 0.000 0.979 149 F CB 2.007 40.889 39.000 -0.197 0.000 1.137 149 F HN 0.199 nan 8.300 nan 0.000 0.463 150 S N 1.964 117.710 115.700 0.077 0.000 2.557 150 S HA 0.357 4.845 4.470 0.029 0.000 0.291 150 S C -0.835 173.505 174.600 -0.434 0.000 1.116 150 S CA -1.090 57.060 58.200 -0.083 0.000 0.992 150 S CB 1.838 65.004 63.200 -0.057 0.000 1.028 150 S HN 0.545 nan 8.310 nan 0.000 0.484 151 K N 3.558 123.575 120.400 -0.639 0.000 2.297 151 K HA 0.440 4.777 4.320 0.029 0.000 0.286 151 K C -0.333 176.016 176.600 -0.418 0.000 1.053 151 K CA -0.394 55.328 56.287 -0.942 0.000 0.940 151 K CB 0.160 32.245 32.500 -0.691 0.000 1.019 151 K HN 0.720 nan 8.250 nan 0.000 0.475 152 I N 1.109 121.472 120.570 -0.345 0.000 2.648 152 I HA 0.347 4.534 4.170 0.029 0.000 0.304 152 I C -0.385 175.664 176.117 -0.114 0.000 1.009 152 I CA -0.825 60.372 61.300 -0.172 0.000 1.114 152 I CB 2.109 40.033 38.000 -0.127 0.000 1.293 152 I HN 0.617 nan 8.210 nan 0.000 0.449 153 N N 1.212 119.877 118.700 -0.059 0.000 2.236 153 N HA 0.141 4.898 4.740 0.029 0.000 0.196 153 N C -0.318 175.192 175.510 -0.001 0.000 1.114 153 N CA 0.035 53.076 53.050 -0.016 0.000 0.859 153 N CB 0.813 39.300 38.487 -0.001 0.000 0.982 153 N HN 0.732 nan 8.380 nan 0.000 0.493 154 T N -0.563 113.983 114.554 -0.013 0.000 2.942 154 T HA 0.548 4.915 4.350 0.029 0.000 0.327 154 T C -0.597 174.098 174.700 -0.008 0.000 1.360 154 T CA 0.208 62.307 62.100 -0.002 0.000 1.055 154 T CB 1.073 69.940 68.868 -0.002 0.000 1.261 154 T HN 0.344 nan 8.240 nan 0.000 0.485 155 G N 2.683 111.484 108.800 0.002 0.000 2.728 155 G HA2 -0.102 3.876 3.960 0.029 0.000 0.294 155 G HA3 -0.102 3.876 3.960 0.029 0.000 0.294 155 G C -0.240 174.664 174.900 0.006 0.000 1.342 155 G CA -0.161 44.940 45.100 0.002 0.000 0.866 155 G HN 0.979 nan 8.290 nan 0.000 0.534 156 M N 1.304 120.909 119.600 0.009 0.000 2.194 156 M HA 0.570 5.067 4.480 0.029 0.000 0.347 156 M C 0.781 177.089 176.300 0.012 0.000 1.439 156 M CA 0.266 55.578 55.300 0.019 0.000 1.131 156 M CB 0.005 32.620 32.600 0.025 0.000 1.733 156 M HN 1.469 nan 8.290 nan 0.000 0.467 157 A N 4.067 126.899 122.820 0.020 0.000 2.264 157 A HA 0.320 4.657 4.320 0.029 0.000 0.304 157 A C 0.491 178.091 177.584 0.027 0.000 1.100 157 A CA -0.704 51.336 52.037 0.006 0.000 0.839 157 A CB 0.498 19.507 19.000 0.015 0.000 1.121 157 A HN 0.895 nan 8.150 nan 0.000 0.496 158 D N -0.124 120.256 120.400 -0.033 0.000 2.097 158 D HA -0.030 4.627 4.640 0.029 0.000 0.197 158 D C 0.170 176.522 176.300 0.087 0.000 0.984 158 D CA 1.697 55.656 54.000 -0.068 0.000 0.826 158 D CB 0.010 40.491 40.800 -0.532 0.000 0.973 158 D HN 0.471 nan 8.370 nan 0.000 0.460 159 I N 1.580 122.206 120.570 0.093 0.000 2.390 159 I HA 0.136 4.323 4.170 0.029 0.000 0.283 159 I C -0.746 175.498 176.117 0.212 0.000 1.016 159 I CA -0.801 60.624 61.300 0.209 0.000 1.151 159 I CB 2.039 40.209 38.000 0.283 0.000 1.293 159 I HN -0.172 nan 8.210 nan 0.000 0.458 160 L N 8.378 129.714 121.223 0.187 0.000 2.276 160 L HA 0.437 4.795 4.340 0.029 0.000 0.286 160 L C -0.417 176.566 176.870 0.188 0.000 1.061 160 L CA -0.102 54.842 54.840 0.173 0.000 0.807 160 L CB 1.357 43.508 42.059 0.153 0.000 1.177 160 L HN 0.264 nan 8.230 nan 0.000 0.429 161 V N 6.322 126.332 119.914 0.160 0.000 2.370 161 V HA 0.492 4.629 4.120 0.029 0.000 0.279 161 V C -0.276 175.835 176.094 0.028 0.000 1.029 161 V CA -0.482 61.883 62.300 0.108 0.000 0.870 161 V CB 1.529 33.386 31.823 0.057 0.000 0.984 161 V HN 0.542 nan 8.190 nan 0.000 0.451 162 V N 5.650 125.577 119.914 0.022 0.000 2.656 162 V HA 0.538 4.676 4.120 0.029 0.000 0.307 162 V C -0.783 175.196 176.094 -0.192 0.000 1.051 162 V CA -0.670 61.607 62.300 -0.038 0.000 0.893 162 V CB 1.988 33.758 31.823 -0.088 0.000 0.999 162 V HN 0.650 nan 8.190 nan 0.000 0.426 163 F N 2.939 122.898 119.950 0.015 0.000 2.415 163 F HA 0.839 5.388 4.527 0.036 0.000 0.348 163 F C 0.493 176.319 175.800 0.043 0.000 1.119 163 F CA -0.166 57.855 58.000 0.034 0.000 1.069 163 F CB 1.844 40.830 39.000 -0.023 0.000 1.124 163 F HN 0.650 nan 8.300 nan 0.000 0.472 164 A N 3.838 126.792 122.820 0.225 0.000 2.612 164 A HA 0.883 5.220 4.320 0.029 0.000 0.293 164 A C -1.222 176.531 177.584 0.283 0.000 1.075 164 A CA -1.118 51.019 52.037 0.167 0.000 0.680 164 A CB 1.860 20.834 19.000 -0.045 0.000 1.279 164 A HN 0.829 nan 8.150 nan 0.000 0.411 165 R N 0.524 121.201 120.500 0.294 0.000 2.854 165 R HA 0.833 5.190 4.340 0.029 0.000 0.271 165 R C 0.662 177.195 176.300 0.389 0.000 0.996 165 R CA -0.147 56.164 56.100 0.351 0.000 0.961 165 R CB 1.033 31.467 30.300 0.223 0.000 1.182 165 R HN 2.441 nan 8.270 nan 0.000 0.479 166 G N 1.007 110.050 108.800 0.404 0.000 2.614 166 G HA2 -0.285 3.692 3.960 0.029 0.000 0.303 166 G HA3 -0.285 3.692 3.960 0.029 0.000 0.303 166 G C -0.082 174.995 174.900 0.294 0.000 1.270 166 G CA 0.113 45.392 45.100 0.297 0.000 0.988 166 G HN 1.097 nan 8.290 nan 0.000 0.551 167 A N 1.315 124.230 122.820 0.158 0.000 2.454 167 A HA 0.576 4.913 4.320 0.029 0.000 0.260 167 A C 0.754 178.403 177.584 0.109 0.000 1.106 167 A CA 0.989 53.056 52.037 0.050 0.000 0.780 167 A CB -0.184 18.824 19.000 0.013 0.000 1.044 167 A HN 1.810 nan 8.150 nan 0.000 0.498 168 H N 1.852 120.932 119.070 0.017 0.000 2.750 168 H HA 0.391 4.957 4.556 0.018 0.000 0.239 168 H C 0.648 175.993 175.328 0.028 0.000 1.210 168 H CA 0.162 56.227 56.048 0.028 0.000 0.936 168 H CB -0.370 29.411 29.762 0.032 0.000 2.074 168 H HN 1.505 nan 8.280 nan 0.000 0.622 169 G N 1.566 110.302 108.800 -0.107 0.000 2.141 169 G HA2 -0.259 3.718 3.960 0.029 0.000 0.231 169 G HA3 -0.259 3.718 3.960 0.029 0.000 0.231 169 G C -0.454 174.429 174.900 -0.027 0.000 0.984 169 G CA 0.327 45.408 45.100 -0.033 0.000 0.660 169 G HN 0.793 nan 8.290 nan 0.000 0.525 170 D N -1.602 118.731 120.400 -0.112 0.000 2.781 170 D HA 0.538 5.195 4.640 0.029 0.000 0.295 170 D C -0.091 176.180 176.300 -0.049 0.000 1.143 170 D CA -0.589 53.431 54.000 0.034 0.000 1.076 170 D CB -0.045 40.951 40.800 0.326 0.000 1.444 170 D HN -0.194 nan 8.370 nan 0.000 0.567 171 D N -1.741 118.684 120.400 0.042 0.000 2.325 171 D HA 0.087 4.744 4.640 0.029 0.000 0.234 171 D C -0.355 175.661 176.300 -0.473 0.000 1.122 171 D CA 0.252 54.137 54.000 -0.192 0.000 0.850 171 D CB -0.093 40.587 40.800 -0.201 0.000 0.921 171 D HN 0.306 nan 8.370 nan 0.000 0.513 172 H N -0.150 118.713 119.070 -0.345 0.000 2.500 172 H HA 0.443 4.965 4.556 -0.056 0.000 0.243 172 H C 0.100 175.116 175.328 -0.519 0.000 1.318 172 H CA -0.621 55.114 56.048 -0.522 0.000 1.077 172 H CB 0.221 29.344 29.762 -1.066 0.000 1.748 172 H HN -0.005 nan 8.280 nan 0.000 0.556 173 A N 1.301 123.953 122.820 -0.281 0.000 2.565 173 A HA 0.096 4.433 4.320 0.029 0.000 0.237 173 A C 0.060 177.630 177.584 -0.023 0.000 1.053 173 A CA 0.293 52.232 52.037 -0.162 0.000 0.755 173 A CB -0.255 18.703 19.000 -0.070 0.000 0.980 173 A HN 0.421 nan 8.150 nan 0.000 0.506 174 F N 0.520 120.614 119.950 0.240 0.000 2.375 174 F HA 0.276 4.807 4.527 0.007 0.000 0.313 174 F C 1.221 177.087 175.800 0.110 0.000 1.176 174 F CA -0.076 58.033 58.000 0.182 0.000 1.142 174 F CB 1.068 40.190 39.000 0.203 0.000 1.275 174 F HN 0.724 nan 8.300 nan 0.000 0.544 175 D N -0.235 120.358 120.400 0.321 0.000 2.571 175 D HA 0.338 4.995 4.640 0.029 0.000 0.239 175 D C 0.482 176.848 176.300 0.110 0.000 1.267 175 D CA 0.110 54.209 54.000 0.166 0.000 0.823 175 D CB 0.137 41.014 40.800 0.128 0.000 1.056 175 D HN 0.773 nan 8.370 nan 0.000 0.494 176 G N 1.144 110.014 108.800 0.118 0.000 2.741 176 G HA2 -0.273 3.704 3.960 0.029 0.000 0.222 176 G HA3 -0.273 3.704 3.960 0.029 0.000 0.222 176 G C -0.396 174.512 174.900 0.013 0.000 1.364 176 G CA -0.438 44.700 45.100 0.062 0.000 0.866 176 G HN 0.556 nan 8.290 nan 0.000 0.555 177 K N 0.672 121.064 120.400 -0.012 0.000 2.489 177 K HA 0.489 4.826 4.320 0.029 0.000 0.278 177 K C 1.163 177.729 176.600 -0.058 0.000 1.000 177 K CA 1.306 57.559 56.287 -0.056 0.000 1.012 177 K CB -0.133 32.334 32.500 -0.055 0.000 0.903 177 K HN 2.606 nan 8.250 nan 0.000 0.485 178 G N 2.250 110.992 108.800 -0.097 0.000 2.725 178 G HA2 0.092 4.069 3.960 0.029 0.000 0.220 178 G HA3 0.092 4.069 3.960 0.029 0.000 0.220 178 G C 0.528 175.399 174.900 -0.049 0.000 1.357 178 G CA -0.431 44.621 45.100 -0.079 0.000 0.866 178 G HN 1.480 nan 8.290 nan 0.000 0.548 179 G N -0.660 108.124 108.800 -0.026 0.000 2.622 179 G HA2 -0.062 3.915 3.960 0.029 0.000 0.307 179 G HA3 -0.062 3.915 3.960 0.029 0.000 0.307 179 G C 0.544 175.445 174.900 0.002 0.000 1.226 179 G CA 0.770 45.870 45.100 0.001 0.000 0.997 179 G HN 1.839 nan 8.290 nan 0.000 0.551 180 I N 2.496 123.094 120.570 0.047 0.000 2.598 180 I HA 0.188 4.375 4.170 0.029 0.000 0.284 180 I C 1.769 177.892 176.117 0.011 0.000 1.140 180 I CA 0.297 61.649 61.300 0.086 0.000 1.420 180 I CB 0.582 38.712 38.000 0.216 0.000 1.387 180 I HN 0.465 nan 8.210 nan 0.000 0.553 181 L N 5.305 126.526 121.223 -0.003 0.000 2.357 181 L HA 0.378 4.735 4.340 0.029 0.000 0.211 181 L C 0.789 177.681 176.870 0.036 0.000 1.075 181 L CA 0.305 55.128 54.840 -0.028 0.000 0.830 181 L CB -0.097 41.951 42.059 -0.018 0.000 0.996 181 L HN 0.751 nan 8.230 nan 0.000 0.467 182 A N -0.767 122.083 122.820 0.050 0.000 2.586 182 A HA 0.623 4.960 4.320 0.029 0.000 0.291 182 A C -1.694 175.982 177.584 0.154 0.000 1.062 182 A CA -0.523 51.497 52.037 -0.029 0.000 0.666 182 A CB 0.965 19.731 19.000 -0.390 0.000 1.281 182 A HN 0.398 nan 8.150 nan 0.000 0.421 183 H N -1.266 117.780 119.070 -0.040 0.000 3.016 183 H HA 0.927 5.502 4.556 0.031 0.000 0.362 183 H C -0.782 174.267 175.328 -0.466 0.000 1.233 183 H CA -0.373 55.541 56.048 -0.223 0.000 1.124 183 H CB 1.621 31.231 29.762 -0.253 0.000 1.850 183 H HN 1.633 nan 8.280 nan 0.000 0.549 184 A N 1.491 123.912 122.820 -0.664 0.000 2.556 184 A HA 0.636 4.974 4.320 0.029 0.000 0.294 184 A C -1.827 175.356 177.584 -0.668 0.000 1.091 184 A CA -0.857 50.776 52.037 -0.674 0.000 0.704 184 A CB 1.131 19.947 19.000 -0.307 0.000 1.300 184 A HN 0.459 nan 8.150 nan 0.000 0.406 185 F N 0.906 120.683 119.950 -0.289 0.000 2.422 185 F HA 0.554 5.131 4.527 0.083 0.000 0.333 185 F C 1.367 177.089 175.800 -0.129 0.000 1.095 185 F CA 0.109 57.987 58.000 -0.203 0.000 1.038 185 F CB 1.637 40.532 39.000 -0.176 0.000 1.156 185 F HN 0.774 nan 8.300 nan 0.000 0.483 186 G N 2.115 110.934 108.800 0.032 0.000 2.664 186 G HA2 0.302 4.279 3.960 0.029 0.000 0.242 186 G HA3 0.302 4.279 3.960 0.029 0.000 0.242 186 G C -2.710 172.115 174.900 -0.125 0.000 1.225 186 G CA -1.131 43.940 45.100 -0.047 0.000 0.849 186 G HN 0.331 nan 8.290 nan 0.000 0.581 187 P HA 0.352 nan 4.420 nan 0.000 0.265 187 P C 0.537 177.449 177.300 -0.646 0.000 1.187 187 P CA 1.017 63.572 63.100 -0.907 0.000 0.766 187 P CB 0.960 31.892 31.700 -1.279 0.000 0.820 188 G N 0.537 108.928 108.800 -0.680 0.000 2.336 188 G HA2 0.348 4.325 3.960 0.029 0.000 0.300 188 G HA3 0.348 4.325 3.960 0.029 0.000 0.300 188 G C -0.742 174.110 174.900 -0.080 0.000 1.375 188 G CA -0.347 44.576 45.100 -0.295 0.000 0.885 188 G HN 0.553 nan 8.290 nan 0.000 0.599 189 S N -0.473 115.213 115.700 -0.024 0.000 2.608 189 S HA 0.709 5.196 4.470 0.029 0.000 0.261 189 S C 1.550 176.155 174.600 0.009 0.000 1.314 189 S CA 1.033 59.257 58.200 0.039 0.000 0.992 189 S CB 0.998 64.210 63.200 0.019 0.000 0.935 189 S HN 2.848 nan 8.310 nan 0.000 0.564 190 G N 1.591 110.405 108.800 0.023 0.000 2.561 190 G HA2 -0.345 3.633 3.960 0.029 0.000 0.289 190 G HA3 -0.345 3.633 3.960 0.029 0.000 0.289 190 G C 0.747 175.626 174.900 -0.035 0.000 1.169 190 G CA 0.521 45.611 45.100 -0.016 0.000 0.980 190 G HN 1.756 nan 8.290 nan 0.000 0.550 191 I N 1.068 121.549 120.570 -0.149 0.000 3.001 191 I HA 0.370 4.557 4.170 0.029 0.000 0.268 191 I C 1.624 177.585 176.117 -0.260 0.000 1.267 191 I CA 0.765 61.894 61.300 -0.284 0.000 1.472 191 I CB -1.039 36.576 38.000 -0.641 0.000 1.089 191 I HN 0.864 nan 8.210 nan 0.000 0.468 192 G N 1.337 110.055 108.800 -0.136 0.000 2.224 192 G HA2 0.265 4.242 3.960 0.029 0.000 0.239 192 G HA3 0.265 4.242 3.960 0.029 0.000 0.239 192 G C 1.097 176.107 174.900 0.184 0.000 1.240 192 G CA 0.316 45.410 45.100 -0.010 0.000 0.896 192 G HN 0.880 nan 8.290 nan 0.000 0.496 193 G N 2.172 111.119 108.800 0.245 0.000 2.267 193 G HA2 -0.275 3.702 3.960 0.029 0.000 0.257 193 G HA3 -0.275 3.702 3.960 0.029 0.000 0.257 193 G C 0.301 175.363 174.900 0.271 0.000 0.998 193 G CA 0.487 45.832 45.100 0.409 0.000 0.620 193 G HN 0.830 nan 8.290 nan 0.000 0.529 194 D N 1.139 121.673 120.400 0.223 0.000 2.372 194 D HA 0.587 5.244 4.640 0.029 0.000 0.243 194 D C 0.494 176.775 176.300 -0.031 0.000 1.121 194 D CA 1.069 55.159 54.000 0.151 0.000 0.898 194 D CB 1.357 42.257 40.800 0.167 0.000 1.202 194 D HN 0.871 nan 8.370 nan 0.000 0.428 195 A N 2.492 125.274 122.820 -0.064 0.000 2.319 195 A HA 0.449 4.787 4.320 0.029 0.000 0.310 195 A C -0.967 176.476 177.584 -0.235 0.000 1.152 195 A CA -0.644 51.220 52.037 -0.289 0.000 0.783 195 A CB 0.548 19.438 19.000 -0.183 0.000 1.184 195 A HN 0.659 nan 8.150 nan 0.000 0.474 196 H N 1.050 119.757 119.070 -0.605 0.000 2.466 196 H HA 0.536 5.111 4.556 0.032 0.000 0.338 196 H C -1.491 173.530 175.328 -0.512 0.000 1.091 196 H CA -0.438 55.374 56.048 -0.393 0.000 1.207 196 H CB 1.697 31.315 29.762 -0.239 0.000 1.466 196 H HN 0.596 nan 8.280 nan 0.000 0.493 197 F N 1.154 120.979 119.950 -0.209 0.000 2.482 197 F HA 0.084 4.644 4.527 0.054 0.000 0.331 197 F C 0.376 176.054 175.800 -0.204 0.000 1.115 197 F CA -1.001 56.778 58.000 -0.368 0.000 0.955 197 F CB 1.305 39.652 39.000 -1.088 0.000 1.136 197 F HN 0.517 nan 8.300 nan 0.000 0.452 198 D N 2.771 122.979 120.400 -0.321 0.000 2.363 198 D HA -0.032 4.625 4.640 0.029 0.000 0.263 198 D C 1.108 177.547 176.300 0.232 0.000 1.258 198 D CA 0.388 54.016 54.000 -0.621 0.000 0.907 198 D CB 0.888 41.147 40.800 -0.903 0.000 1.107 198 D HN 0.572 nan 8.370 nan 0.000 0.495 199 E N 2.534 122.905 120.200 0.284 0.000 2.265 199 E HA -0.155 4.212 4.350 0.029 0.000 0.196 199 E C 0.741 177.458 176.600 0.196 0.000 0.996 199 E CA 0.941 57.562 56.400 0.368 0.000 0.832 199 E CB 0.140 30.011 29.700 0.285 0.000 0.756 199 E HN 0.437 nan 8.360 nan 0.000 0.491 200 D N 0.579 121.035 120.400 0.095 0.000 2.350 200 D HA -0.076 4.582 4.640 0.029 0.000 0.216 200 D C 0.129 176.389 176.300 -0.066 0.000 0.968 200 D CA 0.542 54.559 54.000 0.029 0.000 0.894 200 D CB 0.023 40.843 40.800 0.033 0.000 0.909 200 D HN 0.233 nan 8.370 nan 0.000 0.520 201 E N -0.131 119.959 120.200 -0.183 0.000 2.345 201 E HA 0.139 4.506 4.350 0.029 0.000 0.259 201 E C -0.357 175.967 176.600 -0.460 0.000 1.117 201 E CA -0.536 55.581 56.400 -0.472 0.000 0.913 201 E CB 0.662 29.767 29.700 -0.991 0.000 1.057 201 E HN -0.031 nan 8.360 nan 0.000 0.432 202 F N 1.496 121.083 119.950 -0.605 0.000 2.308 202 F HA 0.273 4.817 4.527 0.028 0.000 0.370 202 F C -0.954 174.567 175.800 -0.466 0.000 1.100 202 F CA -1.063 56.691 58.000 -0.409 0.000 1.108 202 F CB 0.333 39.200 39.000 -0.222 0.000 1.293 202 F HN 0.302 nan 8.300 nan 0.000 0.478 203 W N 5.105 126.078 121.300 -0.545 0.000 2.238 203 W HA 0.469 5.138 4.660 0.015 0.000 0.321 203 W C 0.341 176.471 176.519 -0.648 0.000 1.293 203 W CA -0.178 56.905 57.345 -0.438 0.000 1.204 203 W CB 1.311 30.609 29.460 -0.271 0.000 1.167 203 W HN 0.607 nan 8.180 nan 0.000 0.553 204 T N -2.122 112.311 114.554 -0.201 0.000 2.841 204 T HA 0.310 4.677 4.350 0.029 0.000 0.296 204 T C 0.665 175.275 174.700 -0.149 0.000 1.166 204 T CA -0.337 61.559 62.100 -0.341 0.000 1.007 204 T CB 1.363 69.776 68.868 -0.759 0.000 1.253 204 T HN 0.421 nan 8.240 nan 0.000 0.511 205 T N -1.341 113.136 114.554 -0.127 0.000 3.148 205 T HA 0.181 4.548 4.350 0.029 0.000 0.253 205 T C 0.858 175.626 174.700 0.113 0.000 1.134 205 T CA 0.620 62.750 62.100 0.050 0.000 1.051 205 T CB -0.858 68.089 68.868 0.131 0.000 0.959 205 T HN 0.934 nan 8.240 nan 0.000 0.525 206 H N -0.574 118.551 119.070 0.092 0.000 3.766 206 H HA 0.522 5.097 4.556 0.031 0.000 0.346 206 H C 1.173 176.401 175.328 -0.166 0.000 1.689 206 H CA -0.034 56.041 56.048 0.044 0.000 1.205 206 H CB 0.657 30.426 29.762 0.012 0.000 1.575 206 H HN 0.124 nan 8.280 nan 0.000 0.704 207 S N -0.381 115.179 115.700 -0.235 0.000 2.527 207 S HA 0.144 4.631 4.470 0.029 0.000 0.222 207 S C 1.155 175.594 174.600 -0.269 0.000 0.985 207 S CA 0.130 57.809 58.200 -0.868 0.000 0.921 207 S CB -0.719 62.013 63.200 -0.779 0.000 0.772 207 S HN 0.800 nan 8.310 nan 0.000 0.529 208 G N 0.395 109.271 108.800 0.126 0.000 2.569 208 G HA2 0.480 4.457 3.960 0.029 0.000 0.249 208 G HA3 0.480 4.457 3.960 0.029 0.000 0.249 208 G C 0.872 175.766 174.900 -0.010 0.000 1.216 208 G CA -0.135 45.046 45.100 0.135 0.000 0.845 208 G HN 1.041 nan 8.290 nan 0.000 0.568 209 G N 0.207 109.043 108.800 0.060 0.000 2.614 209 G HA2 -0.177 3.800 3.960 0.029 0.000 0.303 209 G HA3 -0.177 3.800 3.960 0.029 0.000 0.303 209 G C 0.279 175.086 174.900 -0.155 0.000 1.270 209 G CA 0.712 45.822 45.100 0.016 0.000 0.988 209 G HN 1.384 nan 8.290 nan 0.000 0.551 210 T N 1.732 116.094 114.554 -0.319 0.000 2.770 210 T HA 0.458 4.825 4.350 0.029 0.000 0.283 210 T C 0.264 174.936 174.700 -0.047 0.000 0.988 210 T CA -0.422 61.425 62.100 -0.421 0.000 0.957 210 T CB 1.294 69.634 68.868 -0.881 0.000 0.930 210 T HN 0.693 nan 8.240 nan 0.000 0.443 211 N N 3.289 122.145 118.700 0.259 0.000 2.431 211 N HA 0.008 4.765 4.740 0.029 0.000 0.265 211 N C 0.963 176.742 175.510 0.448 0.000 1.184 211 N CA -0.329 52.946 53.050 0.374 0.000 0.943 211 N CB 0.762 39.588 38.487 0.564 0.000 1.080 211 N HN 0.446 nan 8.380 nan 0.000 0.477 212 L N 6.850 128.298 121.223 0.375 0.000 2.017 212 L HA -0.090 4.267 4.340 0.029 0.000 0.208 212 L C 1.940 178.856 176.870 0.077 0.000 1.073 212 L CA 1.698 56.659 54.840 0.201 0.000 0.745 212 L CB -1.058 40.997 42.059 -0.007 0.000 0.894 212 L HN 0.683 nan 8.230 nan 0.000 0.432 213 F N -0.258 119.675 119.950 -0.028 0.000 2.065 213 F HA -0.304 4.244 4.527 0.035 0.000 0.298 213 F C 2.092 177.806 175.800 -0.143 0.000 1.112 213 F CA 2.217 60.144 58.000 -0.122 0.000 1.212 213 F CB -0.398 38.522 39.000 -0.133 0.000 0.975 213 F HN 0.077 nan 8.300 nan 0.000 0.476 214 L N -0.275 120.850 121.223 -0.164 0.000 2.046 214 L HA -0.227 4.130 4.340 0.029 0.000 0.208 214 L C 2.408 179.189 176.870 -0.148 0.000 1.077 214 L CA 1.864 56.492 54.840 -0.354 0.000 0.747 214 L CB -1.123 40.915 42.059 -0.034 0.000 0.896 214 L HN 0.229 nan 8.230 nan 0.000 0.432 215 T N -0.116 114.529 114.554 0.152 0.000 2.746 215 T HA -0.189 4.178 4.350 0.029 0.000 0.267 215 T C 1.962 176.766 174.700 0.173 0.000 1.039 215 T CA 1.361 63.617 62.100 0.260 0.000 1.142 215 T CB -0.288 68.881 68.868 0.503 0.000 0.866 215 T HN 0.448 nan 8.240 nan 0.000 0.444 216 A N 0.916 123.769 122.820 0.055 0.000 1.969 216 A HA 0.020 4.357 4.320 0.029 0.000 0.218 216 A C 2.580 180.046 177.584 -0.196 0.000 1.169 216 A CA 0.951 52.981 52.037 -0.012 0.000 0.635 216 A CB -0.933 17.931 19.000 -0.225 0.000 0.810 216 A HN 0.346 nan 8.150 nan 0.000 0.445 217 V N -0.426 119.264 119.914 -0.373 0.000 2.287 217 V HA -0.337 3.801 4.120 0.029 0.000 0.248 217 V C 2.456 178.633 176.094 0.137 0.000 1.053 217 V CA 2.595 64.724 62.300 -0.284 0.000 1.027 217 V CB -0.983 30.401 31.823 -0.731 0.000 0.646 217 V HN 0.879 nan 8.190 nan 0.000 0.447 218 H N -0.065 118.992 119.070 -0.021 0.000 2.321 218 H HA -0.148 4.411 4.556 0.006 0.000 0.300 218 H C 2.357 177.633 175.328 -0.087 0.000 1.087 218 H CA 1.897 57.957 56.048 0.021 0.000 1.319 218 H CB 0.141 29.933 29.762 0.049 0.000 1.379 218 H HN 0.314 nan 8.280 nan 0.000 0.501 219 E N 0.565 120.834 120.200 0.114 0.000 2.077 219 E HA -0.146 4.221 4.350 0.029 0.000 0.193 219 E C 2.506 179.025 176.600 -0.135 0.000 0.989 219 E CA 1.196 57.598 56.400 0.002 0.000 0.800 219 E CB -0.264 29.328 29.700 -0.179 0.000 0.746 219 E HN 0.627 nan 8.360 nan 0.000 0.452 220 I N 0.720 121.167 120.570 -0.205 0.000 2.286 220 I HA -0.179 4.008 4.170 0.029 0.000 0.248 220 I C 2.437 178.251 176.117 -0.505 0.000 1.115 220 I CA 1.106 62.194 61.300 -0.354 0.000 1.392 220 I CB -0.598 37.061 38.000 -0.568 0.000 1.065 220 I HN 0.113 nan 8.210 nan 0.000 0.418 221 G N 0.569 109.021 108.800 -0.580 0.000 2.529 221 G HA2 -0.292 3.686 3.960 0.029 0.000 0.219 221 G HA3 -0.292 3.686 3.960 0.029 0.000 0.219 221 G C 1.516 176.086 174.900 -0.549 0.000 1.177 221 G CA 0.997 45.559 45.100 -0.898 0.000 0.773 221 G HN 0.367 nan 8.290 nan 0.000 0.573 222 H N 0.737 119.611 119.070 -0.327 0.000 2.353 222 H HA -0.016 4.589 4.556 0.082 0.000 0.300 222 H C 3.048 178.279 175.328 -0.163 0.000 1.090 222 H CA 1.442 57.342 56.048 -0.247 0.000 1.327 222 H CB -0.586 29.032 29.762 -0.240 0.000 1.383 222 H HN 0.302 nan 8.280 nan 0.000 0.508 223 S N 0.578 116.278 115.700 -0.000 0.000 2.440 223 S HA -0.064 4.423 4.470 0.029 0.000 0.238 223 S C 2.183 176.944 174.600 0.268 0.000 1.010 223 S CA 0.629 58.904 58.200 0.125 0.000 0.972 223 S CB -0.122 63.158 63.200 0.134 0.000 0.774 223 S HN 0.298 nan 8.310 nan 0.000 0.501 224 L N -0.100 121.181 121.223 0.097 0.000 2.567 224 L HA 0.260 4.618 4.340 0.029 0.000 0.225 224 L C 1.731 178.700 176.870 0.164 0.000 1.119 224 L CA 0.503 55.479 54.840 0.227 0.000 0.871 224 L CB -0.130 41.914 42.059 -0.025 0.000 1.036 224 L HN 0.511 nan 8.230 nan 0.000 0.459 225 G N 0.006 108.806 108.800 0.000 0.000 2.192 225 G HA2 -0.192 3.785 3.960 0.029 0.000 0.193 225 G HA3 -0.192 3.785 3.960 0.029 0.000 0.193 225 G C 0.133 174.992 174.900 -0.068 0.000 0.999 225 G CA -0.579 44.491 45.100 -0.049 0.000 0.659 225 G HN 0.110 nan 8.290 nan 0.000 0.503 226 L N 1.185 122.339 121.223 -0.114 0.000 2.417 226 L HA 0.600 4.957 4.340 0.029 0.000 0.268 226 L C 1.446 178.272 176.870 -0.073 0.000 1.158 226 L CA 0.169 54.930 54.840 -0.133 0.000 0.819 226 L CB 0.996 42.906 42.059 -0.247 0.000 1.112 226 L HN 0.238 nan 8.230 nan 0.000 0.458 227 G N 0.126 108.895 108.800 -0.051 0.000 2.671 227 G HA2 0.354 4.331 3.960 0.029 0.000 0.275 227 G HA3 0.354 4.331 3.960 0.029 0.000 0.275 227 G C -0.762 174.138 174.900 0.000 0.000 1.368 227 G CA -0.552 44.528 45.100 -0.033 0.000 1.044 227 G HN 0.632 nan 8.290 nan 0.000 0.543 228 H N -1.232 117.893 119.070 0.092 0.000 2.547 228 H HA 0.453 4.995 4.556 -0.023 0.000 0.362 228 H C 0.155 175.526 175.328 0.073 0.000 1.181 228 H CA 0.024 56.119 56.048 0.079 0.000 1.376 228 H CB 1.447 31.262 29.762 0.090 0.000 1.488 228 H HN 0.409 nan 8.280 nan 0.000 0.583 229 S N 0.024 115.880 115.700 0.260 0.000 2.578 229 S HA 0.129 4.617 4.470 0.029 0.000 0.301 229 S C 0.919 175.694 174.600 0.290 0.000 1.091 229 S CA -0.420 57.915 58.200 0.224 0.000 1.032 229 S CB 1.059 64.390 63.200 0.219 0.000 1.064 229 S HN 0.732 nan 8.310 nan 0.000 0.508 230 S N 1.725 117.578 115.700 0.254 0.000 2.548 230 S HA 0.106 4.593 4.470 0.029 0.000 0.215 230 S C 0.216 175.018 174.600 0.337 0.000 0.976 230 S CA -0.117 58.272 58.200 0.314 0.000 0.908 230 S CB -0.244 63.065 63.200 0.182 0.000 0.781 230 S HN 0.724 nan 8.310 nan 0.000 0.519 231 D N 3.585 124.113 120.400 0.213 0.000 2.336 231 D HA 0.245 4.902 4.640 0.029 0.000 0.249 231 D C -1.531 174.637 176.300 -0.219 0.000 1.213 231 D CA -2.340 51.666 54.000 0.010 0.000 0.870 231 D CB 1.531 42.344 40.800 0.023 0.000 1.076 231 D HN 0.049 nan 8.370 nan 0.000 0.483 232 P HA -0.142 nan 4.420 nan 0.000 0.223 232 P C 0.731 177.752 177.300 -0.465 0.000 1.144 232 P CA 0.935 63.330 63.100 -1.175 0.000 0.783 232 P CB 0.347 31.514 31.700 -0.889 0.000 0.771 233 K N -0.524 119.731 120.400 -0.241 0.000 2.296 233 K HA 0.135 4.472 4.320 0.029 0.000 0.200 233 K C 1.189 177.761 176.600 -0.048 0.000 1.048 233 K CA 0.110 56.322 56.287 -0.125 0.000 0.966 233 K CB -0.070 32.370 32.500 -0.099 0.000 0.754 233 K HN 0.090 nan 8.250 nan 0.000 0.466 234 A N 0.991 123.818 122.820 0.011 0.000 2.371 234 A HA 0.074 4.411 4.320 0.029 0.000 0.257 234 A C 1.205 178.902 177.584 0.188 0.000 1.089 234 A CA -0.242 51.856 52.037 0.102 0.000 0.794 234 A CB 0.967 20.055 19.000 0.146 0.000 1.029 234 A HN 0.028 nan 8.150 nan 0.000 0.488 235 V N 2.315 122.358 119.914 0.215 0.000 2.626 235 V HA -0.129 4.008 4.120 0.029 0.000 0.252 235 V C 1.602 177.928 176.094 0.385 0.000 1.067 235 V CA 1.784 64.263 62.300 0.299 0.000 1.081 235 V CB -0.427 31.602 31.823 0.344 0.000 0.686 235 V HN 0.785 nan 8.190 nan 0.000 0.468 236 M N -0.723 119.049 119.600 0.287 0.000 2.618 236 M HA 0.166 4.663 4.480 0.029 0.000 0.240 236 M C 0.554 177.054 176.300 0.334 0.000 1.123 236 M CA -0.452 54.960 55.300 0.186 0.000 1.060 236 M CB -1.289 31.345 32.600 0.055 0.000 1.535 236 M HN 0.336 nan 8.290 nan 0.000 0.507 237 F N 4.025 124.077 119.950 0.170 0.000 2.578 237 F HA 0.134 4.695 4.527 0.056 0.000 0.376 237 F C -1.404 174.402 175.800 0.010 0.000 1.085 237 F CA -1.769 56.277 58.000 0.076 0.000 1.260 237 F CB 0.630 39.659 39.000 0.049 0.000 1.095 237 F HN 0.007 nan 8.300 nan 0.000 0.573 238 P HA 0.021 nan 4.420 nan 0.000 0.252 238 P C -0.694 176.332 177.300 -0.456 0.000 1.265 238 P CA 0.580 63.228 63.100 -0.754 0.000 0.775 238 P CB -0.143 31.026 31.700 -0.885 0.000 1.128 239 T N 0.134 114.505 114.554 -0.306 0.000 2.786 239 T HA 0.215 4.582 4.350 0.029 0.000 0.283 239 T C -0.918 173.870 174.700 0.147 0.000 0.992 239 T CA -0.460 61.640 62.100 -0.001 0.000 0.954 239 T CB 0.663 69.627 68.868 0.160 0.000 0.934 239 T HN -0.057 nan 8.240 nan 0.000 0.440 240 Y N 3.750 124.053 120.300 0.004 0.000 2.569 240 Y HA 0.337 4.900 4.550 0.023 0.000 0.332 240 Y C 0.341 176.296 175.900 0.091 0.000 1.120 240 Y CA 0.125 58.246 58.100 0.035 0.000 1.416 240 Y CB 0.329 38.797 38.460 0.012 0.000 1.210 240 Y HN 0.508 nan 8.280 nan 0.000 0.528 241 K N 6.994 127.160 120.400 -0.391 0.000 2.541 241 K HA 0.194 4.531 4.320 0.029 0.000 0.250 241 K C -1.840 174.477 176.600 -0.472 0.000 0.950 241 K CA -0.861 55.262 56.287 -0.273 0.000 0.805 241 K CB 0.737 33.198 32.500 -0.064 0.000 1.166 241 K HN 0.687 nan 8.250 nan 0.000 0.430 242 Y N 4.578 124.613 120.300 -0.442 0.000 2.620 242 Y HA 0.215 4.781 4.550 0.026 0.000 0.330 242 Y C -0.474 175.377 175.900 -0.081 0.000 1.186 242 Y CA 0.375 58.328 58.100 -0.245 0.000 1.467 242 Y CB 0.588 39.064 38.460 0.027 0.000 1.262 242 Y HN 0.312 nan 8.280 nan 0.000 0.550 243 V N 3.500 122.909 119.914 -0.843 0.000 2.914 243 V HA 0.351 4.488 4.120 0.029 0.000 0.314 243 V C -0.342 175.211 176.094 -0.901 0.000 1.084 243 V CA -1.349 60.594 62.300 -0.596 0.000 0.963 243 V CB 1.842 33.551 31.823 -0.191 0.000 1.025 243 V HN 0.768 nan 8.190 nan 0.000 0.432 244 D N 2.261 122.432 120.400 -0.381 0.000 2.570 244 D HA -0.008 4.649 4.640 0.029 0.000 0.243 244 D C 1.396 177.657 176.300 -0.066 0.000 1.171 244 D CA 0.823 54.751 54.000 -0.121 0.000 0.879 244 D CB 0.864 41.681 40.800 0.028 0.000 1.143 244 D HN 0.757 nan 8.370 nan 0.000 0.511 245 I N 1.589 122.146 120.570 -0.022 0.000 2.676 245 I HA -0.144 4.044 4.170 0.029 0.000 0.259 245 I C 1.463 177.534 176.117 -0.077 0.000 1.194 245 I CA 0.287 61.570 61.300 -0.028 0.000 1.473 245 I CB -0.191 37.763 38.000 -0.077 0.000 1.096 245 I HN 0.149 nan 8.210 nan 0.000 0.443 246 N N 1.598 120.286 118.700 -0.020 0.000 2.381 246 N HA -0.099 4.659 4.740 0.029 0.000 0.182 246 N C 1.330 176.842 175.510 0.002 0.000 1.025 246 N CA 1.984 55.021 53.050 -0.021 0.000 0.888 246 N CB -0.148 38.347 38.487 0.014 0.000 0.965 246 N HN 0.640 nan 8.380 nan 0.000 0.438 247 T N -2.673 111.898 114.554 0.028 0.000 3.200 247 T HA 0.179 4.547 4.350 0.029 0.000 0.284 247 T C 0.149 174.872 174.700 0.037 0.000 1.009 247 T CA -0.699 61.413 62.100 0.020 0.000 0.907 247 T CB -0.810 68.058 68.868 0.000 0.000 1.120 247 T HN 0.039 nan 8.240 nan 0.000 0.534 248 F N 3.278 123.199 119.950 -0.049 0.000 2.602 248 F HA 0.448 4.991 4.527 0.027 0.000 0.367 248 F C 0.312 176.096 175.800 -0.028 0.000 1.126 248 F CA -0.245 57.743 58.000 -0.020 0.000 1.321 248 F CB 0.483 39.543 39.000 0.099 0.000 1.094 248 F HN 0.050 nan 8.300 nan 0.000 0.594 249 R N 6.215 126.025 120.500 -1.151 0.000 2.651 249 R HA 0.416 4.773 4.340 0.029 0.000 0.278 249 R C -1.256 174.342 176.300 -1.170 0.000 1.010 249 R CA -1.220 54.295 56.100 -0.976 0.000 0.896 249 R CB 1.796 31.840 30.300 -0.427 0.000 1.211 249 R HN 0.666 nan 8.270 nan 0.000 0.456 250 L N 2.145 122.918 121.223 -0.750 0.000 2.485 250 L HA 0.039 4.396 4.340 0.029 0.000 0.275 250 L C 1.115 177.820 176.870 -0.274 0.000 1.207 250 L CA 0.250 54.835 54.840 -0.425 0.000 0.855 250 L CB 0.560 42.452 42.059 -0.279 0.000 1.114 250 L HN 0.758 nan 8.230 nan 0.000 0.485 251 S N 2.181 117.785 115.700 -0.160 0.000 2.624 251 S HA 0.290 4.777 4.470 0.029 0.000 0.263 251 S C 1.122 175.692 174.600 -0.050 0.000 1.287 251 S CA -0.179 57.963 58.200 -0.098 0.000 0.990 251 S CB 1.533 64.703 63.200 -0.050 0.000 0.950 251 S HN 0.691 nan 8.310 nan 0.000 0.561 252 A N 0.817 123.616 122.820 -0.036 0.000 1.940 252 A HA -0.107 4.230 4.320 0.029 0.000 0.219 252 A C 1.800 179.397 177.584 0.021 0.000 1.176 252 A CA 2.107 54.138 52.037 -0.010 0.000 0.631 252 A CB -1.501 17.491 19.000 -0.012 0.000 0.814 252 A HN 1.015 nan 8.150 nan 0.000 0.446 253 D N -0.219 120.197 120.400 0.027 0.000 2.117 253 D HA -0.161 4.496 4.640 0.029 0.000 0.197 253 D C 1.389 177.742 176.300 0.088 0.000 0.987 253 D CA 1.586 55.618 54.000 0.054 0.000 0.829 253 D CB -0.106 40.728 40.800 0.057 0.000 0.961 253 D HN 0.407 nan 8.370 nan 0.000 0.460 254 D N -0.090 120.372 120.400 0.103 0.000 2.097 254 D HA -0.136 4.521 4.640 0.029 0.000 0.195 254 D C 2.334 178.764 176.300 0.217 0.000 0.989 254 D CA 0.750 54.864 54.000 0.189 0.000 0.827 254 D CB -0.251 40.656 40.800 0.178 0.000 0.966 254 D HN 0.382 nan 8.370 nan 0.000 0.456 255 I N 1.326 121.975 120.570 0.131 0.000 2.226 255 I HA -0.276 3.911 4.170 0.029 0.000 0.245 255 I C 2.689 178.881 176.117 0.124 0.000 1.100 255 I CA 1.140 62.518 61.300 0.129 0.000 1.374 255 I CB -0.297 37.738 38.000 0.058 0.000 1.057 255 I HN 0.038 nan 8.210 nan 0.000 0.413 256 R N 1.401 121.955 120.500 0.090 0.000 2.092 256 R HA -0.056 4.301 4.340 0.029 0.000 0.231 256 R C 2.255 178.605 176.300 0.084 0.000 1.119 256 R CA 1.491 57.636 56.100 0.075 0.000 0.970 256 R CB -1.125 29.206 30.300 0.051 0.000 0.864 256 R HN 0.282 nan 8.270 nan 0.000 0.440 257 G N 1.628 110.486 108.800 0.098 0.000 2.433 257 G HA2 -0.266 3.711 3.960 0.029 0.000 0.216 257 G HA3 -0.266 3.711 3.960 0.029 0.000 0.216 257 G C 1.347 176.307 174.900 0.100 0.000 1.186 257 G CA 0.838 45.989 45.100 0.085 0.000 0.779 257 G HN 0.297 nan 8.290 nan 0.000 0.543 258 I N 0.430 121.105 120.570 0.174 0.000 2.439 258 I HA -0.046 4.141 4.170 0.029 0.000 0.251 258 I C 2.718 178.976 176.117 0.235 0.000 1.139 258 I CA 1.145 62.581 61.300 0.225 0.000 1.438 258 I CB -0.089 38.125 38.000 0.356 0.000 1.085 258 I HN 0.216 nan 8.210 nan 0.000 0.427 259 Q N -0.721 119.187 119.800 0.181 0.000 2.378 259 Q HA -0.088 4.269 4.340 0.029 0.000 0.205 259 Q C 2.216 178.270 176.000 0.089 0.000 0.954 259 Q CA 1.168 57.060 55.803 0.147 0.000 0.901 259 Q CB -0.105 28.705 28.738 0.119 0.000 0.981 259 Q HN 0.643 nan 8.270 nan 0.000 0.483 260 S N -0.065 115.672 115.700 0.062 0.000 2.453 260 S HA -0.038 4.450 4.470 0.029 0.000 0.231 260 S C 1.712 176.289 174.600 -0.040 0.000 1.005 260 S CA 0.617 58.825 58.200 0.014 0.000 0.949 260 S CB -0.033 63.173 63.200 0.010 0.000 0.774 260 S HN 0.312 nan 8.310 nan 0.000 0.510 261 L N -1.501 119.687 121.223 -0.058 0.000 2.357 261 L HA 0.408 4.766 4.340 0.029 0.000 0.211 261 L C -0.059 176.506 176.870 -0.509 0.000 1.075 261 L CA 0.164 54.828 54.840 -0.293 0.000 0.830 261 L CB 0.080 41.932 42.059 -0.346 0.000 0.996 261 L HN 0.268 nan 8.230 nan 0.000 0.467 262 Y N -0.652 119.685 120.300 0.061 0.000 2.545 262 Y HA 0.628 5.193 4.550 0.025 0.000 0.348 262 Y C 0.770 176.715 175.900 0.076 0.000 1.002 262 Y CA -0.679 57.471 58.100 0.083 0.000 1.039 262 Y CB 1.373 39.899 38.460 0.111 0.000 1.271 262 Y HN 0.086 nan 8.280 nan 0.000 0.467 263 G N 0.000 108.943 108.800 0.239 0.000 5.446 263 G HA2 0.000 3.977 3.960 0.029 0.000 0.244 263 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 263 G CA 0.000 45.187 45.100 0.145 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925