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 2wo8_1_D DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGDP 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 3.961 3.960 0.002 0.000 0.244 106 G C 0.000 174.833 174.900 -0.112 0.000 0.946 106 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 107 P HA 0.537 nan 4.420 nan 0.000 0.272 107 P C 0.007 177.199 177.300 -0.179 0.000 1.223 107 P CA -0.219 62.794 63.100 -0.145 0.000 0.784 107 P CB 1.428 33.033 31.700 -0.158 0.000 0.923 108 V N -2.460 117.349 119.914 -0.175 0.000 3.156 108 V HA 0.594 4.715 4.120 0.002 0.000 0.311 108 V C -1.162 174.886 176.094 -0.076 0.000 1.208 108 V CA -1.414 60.801 62.300 -0.141 0.000 1.063 108 V CB 1.491 33.183 31.823 -0.218 0.000 1.098 108 V HN 0.506 nan 8.190 nan 0.000 0.452 109 W N 0.703 122.156 121.300 0.254 0.000 2.287 109 W HA 0.643 5.303 4.660 0.001 0.000 0.313 109 W C 1.693 178.347 176.519 0.224 0.000 1.267 109 W CA 0.117 57.609 57.345 0.245 0.000 1.201 109 W CB 1.439 31.075 29.460 0.294 0.000 1.196 109 W HN 0.832 nan 8.180 nan 0.000 0.536 110 R N 2.649 123.385 120.500 0.394 0.000 2.066 110 R HA -0.103 4.238 4.340 0.002 0.000 0.232 110 R C 0.606 177.026 176.300 0.199 0.000 1.131 110 R CA 1.287 57.525 56.100 0.230 0.000 0.955 110 R CB -0.003 30.387 30.300 0.150 0.000 0.851 110 R HN 0.424 nan 8.270 nan 0.000 0.432 111 K N -1.265 119.272 120.400 0.228 0.000 2.109 111 K HA 0.112 4.433 4.320 0.002 0.000 0.243 111 K C -0.059 176.672 176.600 0.218 0.000 1.006 111 K CA -0.420 55.946 56.287 0.130 0.000 0.917 111 K CB 0.759 33.330 32.500 0.117 0.000 1.081 111 K HN 0.248 nan 8.250 nan 0.000 0.468 112 H N -1.373 117.735 119.070 0.063 0.000 2.622 112 H HA 0.025 4.581 4.556 0.001 0.000 0.269 112 H C -0.699 174.559 175.328 -0.117 0.000 0.977 112 H CA -0.236 55.795 56.048 -0.028 0.000 1.179 112 H CB 0.387 30.146 29.762 -0.005 0.000 1.458 112 H HN 0.488 nan 8.280 nan 0.000 0.531 113 Y N 1.944 122.200 120.300 -0.074 0.000 2.593 113 Y HA 0.328 4.879 4.550 0.001 0.000 0.331 113 Y C -0.944 174.842 175.900 -0.190 0.000 0.986 113 Y CA -0.880 57.128 58.100 -0.154 0.000 1.262 113 Y CB -0.176 38.227 38.460 -0.096 0.000 1.098 113 Y HN -0.025 nan 8.280 nan 0.000 0.506 114 I N 5.117 125.401 120.570 -0.478 0.000 2.392 114 I HA 0.364 4.535 4.170 0.002 0.000 0.295 114 I C 0.296 176.158 176.117 -0.425 0.000 0.985 114 I CA -0.686 60.352 61.300 -0.436 0.000 1.221 114 I CB 1.887 39.627 38.000 -0.435 0.000 1.366 114 I HN 0.526 nan 8.210 nan 0.000 0.467 115 T N 2.343 116.702 114.554 -0.325 0.000 2.944 115 T HA 0.674 5.025 4.350 0.002 0.000 0.284 115 T C -0.750 173.869 174.700 -0.135 0.000 1.010 115 T CA -0.570 61.366 62.100 -0.273 0.000 1.025 115 T CB 1.579 70.337 68.868 -0.182 0.000 1.079 115 T HN 0.544 nan 8.240 nan 0.000 0.516 116 Y N -1.401 118.760 120.300 -0.232 0.000 2.562 116 Y HA 0.803 5.354 4.550 0.001 0.000 0.345 116 Y C -0.787 175.084 175.900 -0.048 0.000 1.045 116 Y CA -1.517 56.506 58.100 -0.128 0.000 1.028 116 Y CB 1.705 40.075 38.460 -0.149 0.000 1.297 116 Y HN 0.937 nan 8.280 nan 0.000 0.463 117 R N 2.941 123.544 120.500 0.172 0.000 2.686 117 R HA 0.663 5.004 4.340 0.002 0.000 0.283 117 R C -1.861 174.537 176.300 0.163 0.000 0.978 117 R CA -0.917 55.239 56.100 0.092 0.000 0.897 117 R CB 1.737 32.068 30.300 0.052 0.000 1.192 117 R HN 0.954 nan 8.270 nan 0.000 0.457 118 I N 4.003 124.633 120.570 0.099 0.000 2.297 118 I HA 0.067 4.238 4.170 0.002 0.000 0.291 118 I C 1.055 177.145 176.117 -0.045 0.000 1.033 118 I CA -0.240 61.044 61.300 -0.027 0.000 1.253 118 I CB 1.402 39.277 38.000 -0.208 0.000 1.396 118 I HN 0.745 nan 8.210 nan 0.000 0.476 119 N N 5.531 124.222 118.700 -0.015 0.000 2.142 119 N HA -0.120 4.621 4.740 0.002 0.000 0.186 119 N C 0.087 175.619 175.510 0.037 0.000 1.023 119 N CA 1.127 54.191 53.050 0.024 0.000 0.852 119 N CB 0.305 38.810 38.487 0.030 0.000 0.998 119 N HN 0.787 nan 8.380 nan 0.000 0.424 120 N N -2.287 116.416 118.700 0.005 0.000 2.961 120 N HA 0.054 4.795 4.740 0.002 0.000 0.245 120 N C -1.960 173.564 175.510 0.023 0.000 1.404 120 N CA -0.577 52.526 53.050 0.088 0.000 0.880 120 N CB 0.455 39.010 38.487 0.114 0.000 1.461 120 N HN -0.076 nan 8.380 nan 0.000 0.510 121 Y N -0.127 120.188 120.300 0.025 0.000 2.364 121 Y HA 0.371 4.922 4.550 0.002 0.000 0.340 121 Y C 1.054 176.739 175.900 -0.358 0.000 0.975 121 Y CA -0.507 57.510 58.100 -0.140 0.000 1.089 121 Y CB 1.925 40.314 38.460 -0.117 0.000 1.192 121 Y HN 0.603 nan 8.280 nan 0.000 0.454 122 T N 5.195 119.256 114.554 -0.822 0.000 2.946 122 T HA 0.058 4.409 4.350 0.002 0.000 0.311 122 T C -1.546 172.957 174.700 -0.328 0.000 1.063 122 T CA -1.124 60.539 62.100 -0.728 0.000 1.139 122 T CB 0.544 68.714 68.868 -1.163 0.000 0.994 122 T HN 0.510 nan 8.240 nan 0.000 0.547 123 P HA 0.149 nan 4.420 nan 0.000 0.249 123 P C 0.309 177.495 177.300 -0.189 0.000 1.229 123 P CA 0.161 63.177 63.100 -0.140 0.000 0.788 123 P CB 0.271 31.925 31.700 -0.075 0.000 1.072 124 D N -0.365 119.853 120.400 -0.303 0.000 2.224 124 D HA 0.031 4.672 4.640 0.002 0.000 0.205 124 D C 1.068 177.197 176.300 -0.285 0.000 0.965 124 D CA 1.178 54.880 54.000 -0.497 0.000 0.852 124 D CB 0.009 40.373 40.800 -0.728 0.000 0.947 124 D HN 0.288 nan 8.370 nan 0.000 0.494 125 M N 0.070 119.561 119.600 -0.182 0.000 2.658 125 M HA 0.232 4.713 4.480 0.002 0.000 0.295 125 M C -0.650 175.608 176.300 -0.070 0.000 1.248 125 M CA -1.121 54.128 55.300 -0.085 0.000 0.843 125 M CB 2.296 34.863 32.600 -0.055 0.000 1.749 125 M HN -0.252 nan 8.290 nan 0.000 0.464 126 N N 0.209 118.886 118.700 -0.039 0.000 2.381 126 N HA 0.288 5.029 4.740 0.002 0.000 0.254 126 N C 0.086 175.560 175.510 -0.061 0.000 1.264 126 N CA -0.409 52.607 53.050 -0.057 0.000 0.942 126 N CB 0.580 39.040 38.487 -0.046 0.000 1.190 126 N HN 0.533 nan 8.380 nan 0.000 0.495 127 R N -0.219 120.191 120.500 -0.150 0.000 2.091 127 R HA -0.174 4.167 4.340 0.002 0.000 0.238 127 R C 1.683 177.963 176.300 -0.034 0.000 1.136 127 R CA 1.599 57.547 56.100 -0.254 0.000 0.959 127 R CB -0.343 29.586 30.300 -0.617 0.000 0.856 127 R HN 0.811 nan 8.270 nan 0.000 0.437 128 E N 0.803 120.986 120.200 -0.028 0.000 2.085 128 E HA -0.221 4.130 4.350 0.002 0.000 0.194 128 E C 1.110 177.762 176.600 0.087 0.000 0.994 128 E CA 1.616 58.035 56.400 0.032 0.000 0.801 128 E CB 0.090 29.787 29.700 -0.004 0.000 0.743 128 E HN 0.237 nan 8.360 nan 0.000 0.453 129 D N -0.338 120.097 120.400 0.060 0.000 2.183 129 D HA -0.101 4.540 4.640 0.002 0.000 0.203 129 D C 1.997 178.376 176.300 0.132 0.000 0.969 129 D CA 0.635 54.685 54.000 0.085 0.000 0.842 129 D CB 0.014 40.834 40.800 0.034 0.000 0.957 129 D HN 0.102 nan 8.370 nan 0.000 0.484 130 V N 1.437 121.430 119.914 0.132 0.000 2.307 130 V HA -0.196 3.925 4.120 0.002 0.000 0.245 130 V C 1.855 178.058 176.094 0.181 0.000 1.045 130 V CA 1.578 63.964 62.300 0.142 0.000 1.024 130 V CB -0.349 31.602 31.823 0.213 0.000 0.651 130 V HN 0.051 nan 8.190 nan 0.000 0.449 131 D N -0.892 119.669 120.400 0.267 0.000 2.104 131 D HA -0.229 4.412 4.640 0.002 0.000 0.194 131 D C 1.922 178.357 176.300 0.226 0.000 0.994 131 D CA 1.779 55.937 54.000 0.263 0.000 0.830 131 D CB -0.328 40.625 40.800 0.256 0.000 0.959 131 D HN 0.584 nan 8.370 nan 0.000 0.452 132 Y N 1.294 121.648 120.300 0.089 0.000 2.163 132 Y HA -0.116 4.435 4.550 0.002 0.000 0.288 132 Y C 2.260 178.189 175.900 0.048 0.000 1.136 132 Y CA 1.704 59.839 58.100 0.059 0.000 1.147 132 Y CB -0.369 38.103 38.460 0.022 0.000 0.987 132 Y HN -0.051 nan 8.280 nan 0.000 0.509 133 A N 0.542 123.418 122.820 0.094 0.000 1.908 133 A HA -0.175 4.146 4.320 0.002 0.000 0.218 133 A C 2.122 179.684 177.584 -0.036 0.000 1.181 133 A CA 1.960 54.008 52.037 0.018 0.000 0.627 133 A CB -0.940 18.115 19.000 0.092 0.000 0.818 133 A HN 0.493 nan 8.150 nan 0.000 0.445 134 I N -0.414 120.123 120.570 -0.055 0.000 2.252 134 I HA -0.181 3.990 4.170 0.002 0.000 0.245 134 I C 2.508 178.592 176.117 -0.055 0.000 1.102 134 I CA 1.679 62.898 61.300 -0.135 0.000 1.385 134 I CB -1.308 36.630 38.000 -0.103 0.000 1.064 134 I HN 0.447 nan 8.210 nan 0.000 0.414 135 R N 1.175 121.707 120.500 0.054 0.000 2.083 135 R HA -0.174 4.167 4.340 0.002 0.000 0.237 135 R C 2.257 178.569 176.300 0.020 0.000 1.137 135 R CA 1.378 57.554 56.100 0.127 0.000 0.951 135 R CB 0.048 30.419 30.300 0.118 0.000 0.851 135 R HN 0.171 nan 8.270 nan 0.000 0.434 136 K N 0.177 120.473 120.400 -0.173 0.000 2.147 136 K HA -0.072 4.249 4.320 0.002 0.000 0.205 136 K C 1.983 178.622 176.600 0.065 0.000 1.049 136 K CA 1.173 57.362 56.287 -0.165 0.000 0.936 136 K CB -0.287 31.921 32.500 -0.487 0.000 0.722 136 K HN 0.273 nan 8.250 nan 0.000 0.446 137 A N 1.118 123.969 122.820 0.051 0.000 1.851 137 A HA -0.158 4.163 4.320 0.002 0.000 0.216 137 A C 2.090 179.578 177.584 -0.160 0.000 1.195 137 A CA 1.411 53.371 52.037 -0.129 0.000 0.622 137 A CB -0.884 17.917 19.000 -0.331 0.000 0.831 137 A HN 0.172 nan 8.150 nan 0.000 0.444 138 F N 0.037 119.887 119.950 -0.167 0.000 2.120 138 F HA -0.235 4.293 4.527 0.001 0.000 0.300 138 F C 2.628 178.467 175.800 0.066 0.000 1.095 138 F CA 1.897 59.756 58.000 -0.234 0.000 1.249 138 F CB -0.578 38.145 39.000 -0.462 0.000 0.995 138 F HN 0.369 nan 8.300 nan 0.000 0.480 139 Q N 0.209 120.159 119.800 0.250 0.000 2.234 139 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 139 Q C 2.198 178.270 176.000 0.119 0.000 0.980 139 Q CA 1.318 57.241 55.803 0.201 0.000 0.869 139 Q CB -0.139 28.666 28.738 0.111 0.000 0.912 139 Q HN 0.309 nan 8.270 nan 0.000 0.436 140 V N -0.419 119.498 119.914 0.005 0.000 2.490 140 V HA -0.249 3.872 4.120 0.002 0.000 0.250 140 V C 1.340 177.299 176.094 -0.224 0.000 1.061 140 V CA 1.785 63.993 62.300 -0.154 0.000 1.064 140 V CB -0.500 31.140 31.823 -0.306 0.000 0.670 140 V HN 0.503 nan 8.190 nan 0.000 0.461 141 W N 0.150 121.544 121.300 0.157 0.000 2.481 141 W HA -0.078 4.583 4.660 0.001 0.000 0.293 141 W C 2.869 179.518 176.519 0.217 0.000 1.201 141 W CA 0.953 58.410 57.345 0.186 0.000 1.328 141 W CB -0.579 28.996 29.460 0.192 0.000 1.112 141 W HN 0.274 nan 8.180 nan 0.000 0.546 142 S N 0.528 116.520 115.700 0.488 0.000 2.382 142 S HA -0.223 4.248 4.470 0.002 0.000 0.228 142 S C 1.595 176.276 174.600 0.133 0.000 1.027 142 S CA 1.403 59.746 58.200 0.238 0.000 0.991 142 S CB -0.853 62.471 63.200 0.206 0.000 0.823 142 S HN 0.208 nan 8.310 nan 0.000 0.469 143 N N 1.863 120.639 118.700 0.127 0.000 2.192 143 N HA -0.079 4.662 4.740 0.002 0.000 0.188 143 N C 1.503 177.052 175.510 0.064 0.000 1.013 143 N CA 1.669 54.762 53.050 0.072 0.000 0.863 143 N CB -0.440 38.073 38.487 0.044 0.000 0.990 143 N HN 0.705 nan 8.380 nan 0.000 0.430 144 V N -3.575 116.396 119.914 0.095 0.000 3.276 144 V HA 0.377 4.497 4.120 0.002 0.000 0.319 144 V C 0.467 176.629 176.094 0.114 0.000 1.427 144 V CA 0.092 62.449 62.300 0.095 0.000 1.102 144 V CB -0.100 31.782 31.823 0.098 0.000 1.020 144 V HN 0.213 nan 8.190 nan 0.000 0.456 145 T N -3.293 111.317 114.554 0.093 0.000 2.778 145 T HA 0.617 4.968 4.350 0.002 0.000 0.293 145 T C -2.911 171.759 174.700 -0.050 0.000 1.144 145 T CA -1.010 61.114 62.100 0.040 0.000 1.010 145 T CB 1.925 70.819 68.868 0.043 0.000 1.325 145 T HN -0.001 nan 8.240 nan 0.000 0.515 146 P HA 0.357 nan 4.420 nan 0.000 0.263 146 P C -0.055 177.065 177.300 -0.301 0.000 1.448 146 P CA -0.334 62.657 63.100 -0.183 0.000 0.983 146 P CB -0.174 31.432 31.700 -0.157 0.000 1.481 147 L N 0.662 121.651 121.223 -0.389 0.000 2.439 147 L HA 0.250 4.591 4.340 0.002 0.000 0.269 147 L C 0.903 177.393 176.870 -0.632 0.000 1.179 147 L CA 0.197 54.697 54.840 -0.567 0.000 0.828 147 L CB 0.320 41.944 42.059 -0.725 0.000 1.106 147 L HN -0.220 nan 8.230 nan 0.000 0.467 148 K N 3.185 123.152 120.400 -0.721 0.000 2.378 148 K HA 0.548 4.869 4.320 0.002 0.000 0.252 148 K C -1.319 174.761 176.600 -0.866 0.000 0.931 148 K CA -0.478 55.461 56.287 -0.580 0.000 0.794 148 K CB 2.211 34.599 32.500 -0.186 0.000 1.181 148 K HN 0.165 nan 8.250 nan 0.000 0.425 149 F N 0.364 120.144 119.950 -0.284 0.000 2.493 149 F HA 0.373 4.901 4.527 0.002 0.000 0.329 149 F C 0.210 175.783 175.800 -0.377 0.000 1.126 149 F CA -0.592 57.154 58.000 -0.423 0.000 0.937 149 F CB 2.143 40.841 39.000 -0.503 0.000 1.146 149 F HN 0.194 nan 8.300 nan 0.000 0.442 150 S N 2.489 117.974 115.700 -0.359 0.000 2.532 150 S HA 0.355 4.826 4.470 0.002 0.000 0.299 150 S C -0.652 173.568 174.600 -0.632 0.000 1.105 150 S CA -1.029 56.935 58.200 -0.394 0.000 1.018 150 S CB 1.714 64.692 63.200 -0.371 0.000 1.021 150 S HN 0.552 nan 8.310 nan 0.000 0.483 151 K N 3.961 123.873 120.400 -0.813 0.000 2.339 151 K HA 0.417 4.738 4.320 0.002 0.000 0.286 151 K C -0.358 175.979 176.600 -0.439 0.000 1.050 151 K CA -0.256 55.420 56.287 -1.019 0.000 0.956 151 K CB 0.119 32.151 32.500 -0.780 0.000 0.990 151 K HN 0.720 nan 8.250 nan 0.000 0.475 152 I N 0.890 121.258 120.570 -0.337 0.000 2.846 152 I HA 0.387 4.558 4.170 0.002 0.000 0.307 152 I C -0.236 175.826 176.117 -0.091 0.000 1.053 152 I CA -0.976 60.230 61.300 -0.155 0.000 1.050 152 I CB 2.159 40.095 38.000 -0.107 0.000 1.239 152 I HN 0.503 nan 8.210 nan 0.000 0.439 153 N N 1.660 120.338 118.700 -0.038 0.000 2.197 153 N HA 0.127 4.868 4.740 0.002 0.000 0.201 153 N C -0.244 175.275 175.510 0.015 0.000 1.148 153 N CA 0.398 53.450 53.050 0.002 0.000 0.883 153 N CB 1.000 39.497 38.487 0.017 0.000 1.012 153 N HN 0.901 nan 8.380 nan 0.000 0.507 154 T N -2.893 111.664 114.554 0.005 0.000 2.883 154 T HA 0.707 5.058 4.350 0.002 0.000 0.301 154 T C 0.258 174.964 174.700 0.011 0.000 1.158 154 T CA -0.345 61.763 62.100 0.013 0.000 1.007 154 T CB 2.670 71.546 68.868 0.013 0.000 1.186 154 T HN 0.207 nan 8.240 nan 0.000 0.499 155 G N 1.420 110.231 108.800 0.017 0.000 2.781 155 G HA2 0.083 4.044 3.960 0.002 0.000 0.683 155 G HA3 0.083 4.044 3.960 0.002 0.000 0.683 155 G C -0.465 174.449 174.900 0.024 0.000 1.390 155 G CA -0.744 44.367 45.100 0.019 0.000 0.850 155 G HN 0.896 nan 8.290 nan 0.000 0.557 156 M N 1.083 120.701 119.600 0.029 0.000 2.194 156 M HA 0.542 5.023 4.480 0.002 0.000 0.347 156 M C 0.951 177.275 176.300 0.039 0.000 1.439 156 M CA -0.072 55.253 55.300 0.040 0.000 1.131 156 M CB -0.015 32.613 32.600 0.047 0.000 1.733 156 M HN 1.276 nan 8.290 nan 0.000 0.467 157 A N 3.385 126.231 122.820 0.043 0.000 2.252 157 A HA 0.483 4.804 4.320 0.002 0.000 0.305 157 A C 0.685 178.304 177.584 0.059 0.000 1.097 157 A CA -0.586 51.468 52.037 0.029 0.000 0.849 157 A CB 0.618 19.634 19.000 0.027 0.000 1.142 157 A HN 0.761 nan 8.150 nan 0.000 0.499 158 D N -0.239 120.164 120.400 0.006 0.000 2.120 158 D HA 0.042 4.683 4.640 0.002 0.000 0.202 158 D C 0.269 176.672 176.300 0.172 0.000 0.972 158 D CA 1.470 55.484 54.000 0.024 0.000 0.837 158 D CB -0.081 40.463 40.800 -0.426 0.000 0.989 158 D HN 0.464 nan 8.370 nan 0.000 0.469 159 I N 1.597 122.240 120.570 0.122 0.000 2.354 159 I HA 0.183 4.354 4.170 0.002 0.000 0.286 159 I C -0.765 175.496 176.117 0.240 0.000 1.007 159 I CA -0.883 60.562 61.300 0.241 0.000 1.167 159 I CB 1.843 40.011 38.000 0.280 0.000 1.320 159 I HN -0.156 nan 8.210 nan 0.000 0.458 160 L N 8.385 129.744 121.223 0.227 0.000 2.282 160 L HA 0.464 4.805 4.340 0.002 0.000 0.288 160 L C -0.450 176.546 176.870 0.211 0.000 1.033 160 L CA -0.303 54.656 54.840 0.199 0.000 0.807 160 L CB 1.573 43.733 42.059 0.169 0.000 1.209 160 L HN 0.270 nan 8.230 nan 0.000 0.423 161 V N 6.301 126.310 119.914 0.158 0.000 2.406 161 V HA 0.482 4.603 4.120 0.002 0.000 0.272 161 V C -0.242 175.852 176.094 -0.001 0.000 1.043 161 V CA -0.400 61.955 62.300 0.092 0.000 0.915 161 V CB 1.468 33.289 31.823 -0.004 0.000 0.988 161 V HN 0.557 nan 8.190 nan 0.000 0.466 162 V N 5.595 125.497 119.914 -0.020 0.000 2.735 162 V HA 0.534 4.655 4.120 0.002 0.000 0.310 162 V C -0.818 175.137 176.094 -0.231 0.000 1.061 162 V CA -0.709 61.523 62.300 -0.113 0.000 0.913 162 V CB 2.052 33.724 31.823 -0.251 0.000 1.005 162 V HN 0.647 nan 8.190 nan 0.000 0.428 163 F N 2.906 122.831 119.950 -0.041 0.000 2.361 163 F HA 0.805 5.333 4.527 0.002 0.000 0.364 163 F C 0.465 176.258 175.800 -0.012 0.000 1.117 163 F CA -0.157 57.827 58.000 -0.026 0.000 1.071 163 F CB 1.699 40.646 39.000 -0.088 0.000 1.188 163 F HN 0.645 nan 8.300 nan 0.000 0.464 164 A N 4.385 127.285 122.820 0.134 0.000 2.556 164 A HA 0.938 5.259 4.320 0.002 0.000 0.294 164 A C -1.046 176.635 177.584 0.161 0.000 1.091 164 A CA -1.050 51.026 52.037 0.065 0.000 0.704 164 A CB 1.874 20.757 19.000 -0.195 0.000 1.300 164 A HN 0.809 nan 8.150 nan 0.000 0.406 165 R N 0.423 121.030 120.500 0.179 0.000 2.854 165 R HA 0.808 5.149 4.340 0.002 0.000 0.271 165 R C 0.622 177.106 176.300 0.307 0.000 0.996 165 R CA -0.071 56.176 56.100 0.245 0.000 0.961 165 R CB 0.998 31.396 30.300 0.163 0.000 1.182 165 R HN 2.333 nan 8.270 nan 0.000 0.479 166 G N 1.052 110.063 108.800 0.351 0.000 2.614 166 G HA2 -0.282 3.679 3.960 0.002 0.000 0.303 166 G HA3 -0.282 3.679 3.960 0.002 0.000 0.303 166 G C -0.109 175.007 174.900 0.361 0.000 1.270 166 G CA 0.097 45.377 45.100 0.300 0.000 0.988 166 G HN 1.106 nan 8.290 nan 0.000 0.551 167 A N 1.216 124.161 122.820 0.207 0.000 2.404 167 A HA 0.580 4.901 4.320 0.002 0.000 0.273 167 A C 0.740 178.399 177.584 0.125 0.000 1.144 167 A CA 0.925 53.017 52.037 0.090 0.000 0.806 167 A CB -0.171 18.839 19.000 0.016 0.000 1.080 167 A HN 1.710 nan 8.150 nan 0.000 0.509 168 H N 1.996 121.060 119.070 -0.009 0.000 2.777 168 H HA 0.376 4.933 4.556 0.001 0.000 0.244 168 H C 0.760 176.059 175.328 -0.049 0.000 1.185 168 H CA 0.113 56.156 56.048 -0.009 0.000 0.945 168 H CB -0.428 29.348 29.762 0.023 0.000 1.994 168 H HN 1.439 nan 8.280 nan 0.000 0.638 169 G N 2.616 111.253 108.800 -0.270 0.000 2.157 169 G HA2 -0.310 3.651 3.960 0.002 0.000 0.248 169 G HA3 -0.310 3.651 3.960 0.002 0.000 0.248 169 G C 0.282 174.905 174.900 -0.461 0.000 0.979 169 G CA 0.496 45.402 45.100 -0.324 0.000 0.650 169 G HN 0.604 nan 8.290 nan 0.000 0.529 170 D N -1.069 119.054 120.400 -0.461 0.000 2.501 170 D HA 0.374 5.014 4.640 0.002 0.000 0.224 170 D C 1.109 177.395 176.300 -0.023 0.000 1.202 170 D CA -0.484 53.373 54.000 -0.239 0.000 0.829 170 D CB -0.665 40.181 40.800 0.076 0.000 1.023 170 D HN 0.722 nan 8.370 nan 0.000 0.499 171 F N -0.597 119.319 119.950 -0.057 0.000 2.794 171 F HA -0.228 4.300 4.527 0.002 0.000 0.335 171 F C -0.234 175.381 175.800 -0.309 0.000 0.653 171 F CA 0.475 58.404 58.000 -0.117 0.000 1.266 171 F CB -2.289 36.664 39.000 -0.078 0.000 1.666 171 F HN 0.236 nan 8.300 nan 0.000 0.314 172 H N -0.308 118.705 119.070 -0.095 0.000 2.379 172 H HA 0.674 5.231 4.556 0.002 0.000 0.229 172 H C 0.263 175.525 175.328 -0.110 0.000 1.423 172 H CA -0.177 55.803 56.048 -0.114 0.000 1.375 172 H CB 0.438 30.031 29.762 -0.281 0.000 1.592 172 H HN 0.328 nan 8.280 nan 0.000 0.507 173 A N 1.514 124.321 122.820 -0.021 0.000 2.540 173 A HA 0.179 4.500 4.320 0.002 0.000 0.239 173 A C -0.143 177.568 177.584 0.211 0.000 1.061 173 A CA 0.012 52.086 52.037 0.062 0.000 0.758 173 A CB -0.200 18.839 19.000 0.065 0.000 0.991 173 A HN 0.389 nan 8.150 nan 0.000 0.502 174 F N 0.844 121.015 119.950 0.369 0.000 2.472 174 F HA 0.239 4.767 4.527 0.001 0.000 0.312 174 F C 1.335 177.224 175.800 0.148 0.000 1.256 174 F CA 0.501 58.638 58.000 0.228 0.000 1.275 174 F CB 0.619 39.705 39.000 0.144 0.000 1.228 174 F HN 0.695 nan 8.300 nan 0.000 0.567 175 D N -1.095 119.518 120.400 0.354 0.000 2.650 175 D HA 0.372 5.013 4.640 0.002 0.000 0.265 175 D C 0.512 176.882 176.300 0.117 0.000 1.339 175 D CA 0.253 54.369 54.000 0.194 0.000 0.816 175 D CB -0.028 40.871 40.800 0.165 0.000 1.091 175 D HN 0.783 nan 8.370 nan 0.000 0.483 176 G N 0.974 109.838 108.800 0.108 0.000 2.782 176 G HA2 -0.259 3.701 3.960 0.002 0.000 0.228 176 G HA3 -0.259 3.701 3.960 0.002 0.000 0.228 176 G C -0.415 174.486 174.900 0.002 0.000 1.372 176 G CA -0.506 44.625 45.100 0.051 0.000 0.862 176 G HN 0.496 nan 8.290 nan 0.000 0.547 177 K N 0.834 121.223 120.400 -0.018 0.000 2.484 177 K HA 0.446 4.767 4.320 0.002 0.000 0.280 177 K C 1.248 177.810 176.600 -0.064 0.000 1.013 177 K CA 1.448 57.700 56.287 -0.059 0.000 1.029 177 K CB -0.301 32.166 32.500 -0.054 0.000 0.902 177 K HN 2.552 nan 8.250 nan 0.000 0.481 178 G N 2.523 111.260 108.800 -0.105 0.000 2.681 178 G HA2 0.008 3.969 3.960 0.002 0.000 0.220 178 G HA3 0.008 3.969 3.960 0.002 0.000 0.220 178 G C 0.497 175.366 174.900 -0.051 0.000 1.353 178 G CA -0.363 44.682 45.100 -0.092 0.000 0.872 178 G HN 1.390 nan 8.290 nan 0.000 0.557 179 G N -0.795 107.987 108.800 -0.030 0.000 2.611 179 G HA2 -0.106 3.855 3.960 0.002 0.000 0.301 179 G HA3 -0.106 3.855 3.960 0.002 0.000 0.301 179 G C 0.700 175.610 174.900 0.016 0.000 1.233 179 G CA 0.804 45.907 45.100 0.006 0.000 0.993 179 G HN 1.794 nan 8.290 nan 0.000 0.553 180 I N 1.859 122.471 120.570 0.070 0.000 2.618 180 I HA 0.145 4.316 4.170 0.002 0.000 0.284 180 I C 1.664 177.797 176.117 0.027 0.000 1.146 180 I CA 0.049 61.413 61.300 0.108 0.000 1.425 180 I CB 0.748 38.895 38.000 0.244 0.000 1.383 180 I HN 0.415 nan 8.210 nan 0.000 0.562 181 L N 6.120 127.351 121.223 0.014 0.000 2.408 181 L HA 0.432 4.773 4.340 0.002 0.000 0.215 181 L C 0.729 177.561 176.870 -0.063 0.000 1.081 181 L CA 0.171 54.998 54.840 -0.022 0.000 0.840 181 L CB -0.045 42.070 42.059 0.094 0.000 1.002 181 L HN 0.809 nan 8.230 nan 0.000 0.468 182 A N -0.902 121.897 122.820 -0.035 0.000 2.522 182 A HA 0.579 4.900 4.320 0.002 0.000 0.291 182 A C -1.541 176.073 177.584 0.049 0.000 1.039 182 A CA -0.589 51.365 52.037 -0.139 0.000 0.643 182 A CB 0.852 19.611 19.000 -0.401 0.000 1.310 182 A HN 0.315 nan 8.150 nan 0.000 0.436 183 H N -1.327 117.773 119.070 0.050 0.000 3.003 183 H HA 0.854 5.411 4.556 0.002 0.000 0.327 183 H C -0.840 174.282 175.328 -0.344 0.000 1.353 183 H CA -0.683 55.286 56.048 -0.132 0.000 1.142 183 H CB 1.462 31.115 29.762 -0.183 0.000 1.864 183 H HN 1.969 nan 8.280 nan 0.000 0.529 184 A N 1.497 124.146 122.820 -0.285 0.000 2.574 184 A HA 0.550 4.870 4.320 0.002 0.000 0.297 184 A C -1.915 175.335 177.584 -0.556 0.000 1.062 184 A CA -0.773 51.069 52.037 -0.325 0.000 0.686 184 A CB 1.390 20.328 19.000 -0.104 0.000 1.285 184 A HN 0.408 nan 8.150 nan 0.000 0.403 185 F N 1.303 121.114 119.950 -0.232 0.000 2.385 185 F HA 0.539 5.066 4.527 0.001 0.000 0.336 185 F C 1.439 177.146 175.800 -0.155 0.000 1.100 185 F CA 0.425 58.289 58.000 -0.226 0.000 1.116 185 F CB 1.364 40.237 39.000 -0.211 0.000 1.166 185 F HN 0.752 nan 8.300 nan 0.000 0.511 186 G N 1.912 110.695 108.800 -0.028 0.000 2.636 186 G HA2 0.336 4.297 3.960 0.002 0.000 0.246 186 G HA3 0.336 4.297 3.960 0.002 0.000 0.246 186 G C -2.684 172.098 174.900 -0.197 0.000 1.216 186 G CA -1.312 43.727 45.100 -0.102 0.000 0.854 186 G HN 0.337 nan 8.290 nan 0.000 0.572 187 P HA 0.261 nan 4.420 nan 0.000 0.261 187 P C 0.499 177.424 177.300 -0.625 0.000 1.173 187 P CA 0.789 63.288 63.100 -1.003 0.000 0.760 187 P CB 0.851 31.799 31.700 -1.254 0.000 0.783 188 G N 0.929 109.370 108.800 -0.599 0.000 2.342 188 G HA2 0.446 4.407 3.960 0.002 0.000 0.297 188 G HA3 0.446 4.407 3.960 0.002 0.000 0.297 188 G C -0.827 173.995 174.900 -0.129 0.000 1.313 188 G CA -0.244 44.691 45.100 -0.275 0.000 0.830 188 G HN 0.557 nan 8.290 nan 0.000 0.506 189 S N -1.105 114.563 115.700 -0.053 0.000 2.713 189 S HA 0.847 5.318 4.470 0.002 0.000 0.277 189 S C 1.290 175.884 174.600 -0.009 0.000 1.168 189 S CA 0.897 59.106 58.200 0.016 0.000 0.994 189 S CB 1.068 64.278 63.200 0.017 0.000 1.054 189 S HN 2.839 nan 8.310 nan 0.000 0.555 190 G N 1.209 110.015 108.800 0.009 0.000 2.550 190 G HA2 -0.300 3.661 3.960 0.002 0.000 0.277 190 G HA3 -0.300 3.661 3.960 0.002 0.000 0.277 190 G C 0.658 175.539 174.900 -0.032 0.000 1.190 190 G CA 0.314 45.401 45.100 -0.021 0.000 0.971 190 G HN 1.881 nan 8.290 nan 0.000 0.559 191 I N 1.041 121.534 120.570 -0.129 0.000 3.550 191 I HA 0.442 4.613 4.170 0.002 0.000 0.295 191 I C 1.363 177.366 176.117 -0.190 0.000 1.291 191 I CA 0.500 61.690 61.300 -0.183 0.000 1.298 191 I CB -1.042 36.740 38.000 -0.364 0.000 1.026 191 I HN 0.803 nan 8.210 nan 0.000 0.491 192 G N 1.011 109.748 108.800 -0.106 0.000 2.414 192 G HA2 0.322 4.283 3.960 0.002 0.000 0.236 192 G HA3 0.322 4.283 3.960 0.002 0.000 0.236 192 G C 1.049 176.036 174.900 0.146 0.000 1.293 192 G CA 0.283 45.366 45.100 -0.030 0.000 0.869 192 G HN 0.780 nan 8.290 nan 0.000 0.556 193 G N 1.808 110.729 108.800 0.202 0.000 2.304 193 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 193 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 193 G C 0.366 175.458 174.900 0.320 0.000 1.014 193 G CA 0.550 45.900 45.100 0.416 0.000 0.619 193 G HN 0.847 nan 8.290 nan 0.000 0.525 194 D N 1.327 121.892 120.400 0.274 0.000 2.449 194 D HA 0.526 5.167 4.640 0.002 0.000 0.236 194 D C 0.536 176.958 176.300 0.203 0.000 1.149 194 D CA 1.274 55.434 54.000 0.266 0.000 0.878 194 D CB 1.118 42.087 40.800 0.281 0.000 1.198 194 D HN 0.975 nan 8.370 nan 0.000 0.446 195 A N 2.775 125.731 122.820 0.226 0.000 2.335 195 A HA 0.454 4.775 4.320 0.002 0.000 0.304 195 A C -0.973 176.744 177.584 0.221 0.000 1.118 195 A CA -0.658 51.423 52.037 0.074 0.000 0.757 195 A CB 0.735 19.753 19.000 0.031 0.000 1.188 195 A HN 0.667 nan 8.150 nan 0.000 0.460 196 H N 1.410 120.369 119.070 -0.186 0.000 2.505 196 H HA 0.479 5.036 4.556 0.002 0.000 0.338 196 H C -1.543 173.545 175.328 -0.401 0.000 1.057 196 H CA -0.447 55.533 56.048 -0.113 0.000 1.202 196 H CB 1.683 31.505 29.762 0.099 0.000 1.466 196 H HN 0.596 nan 8.280 nan 0.000 0.499 197 F N 1.445 121.229 119.950 -0.276 0.000 2.427 197 F HA 0.069 4.597 4.527 0.001 0.000 0.346 197 F C 0.601 176.214 175.800 -0.311 0.000 1.120 197 F CA -0.944 56.770 58.000 -0.478 0.000 1.033 197 F CB 1.124 39.378 39.000 -1.245 0.000 1.126 197 F HN 0.514 nan 8.300 nan 0.000 0.462 198 D N 2.822 122.913 120.400 -0.516 0.000 2.382 198 D HA -0.054 4.587 4.640 0.002 0.000 0.259 198 D C 1.040 177.441 176.300 0.170 0.000 1.224 198 D CA 0.382 53.946 54.000 -0.727 0.000 0.894 198 D CB 0.954 41.128 40.800 -1.044 0.000 1.127 198 D HN 0.596 nan 8.370 nan 0.000 0.487 199 E N 2.489 122.815 120.200 0.210 0.000 2.338 199 E HA -0.122 4.229 4.350 0.002 0.000 0.197 199 E C 0.674 177.361 176.600 0.145 0.000 1.007 199 E CA 0.766 57.348 56.400 0.304 0.000 0.849 199 E CB 0.154 29.983 29.700 0.215 0.000 0.774 199 E HN 0.414 nan 8.360 nan 0.000 0.506 200 D N 0.566 121.001 120.400 0.059 0.000 2.371 200 D HA -0.054 4.587 4.640 0.002 0.000 0.221 200 D C -0.042 176.212 176.300 -0.077 0.000 0.986 200 D CA 0.481 54.485 54.000 0.007 0.000 0.899 200 D CB 0.117 40.924 40.800 0.012 0.000 0.902 200 D HN 0.219 nan 8.370 nan 0.000 0.530 201 E N -0.154 119.932 120.200 -0.190 0.000 2.314 201 E HA 0.168 4.519 4.350 0.002 0.000 0.262 201 E C -0.466 175.836 176.600 -0.495 0.000 1.093 201 E CA -0.685 55.444 56.400 -0.451 0.000 0.908 201 E CB 0.822 29.975 29.700 -0.912 0.000 1.091 201 E HN -0.042 nan 8.360 nan 0.000 0.425 202 F N 1.698 121.318 119.950 -0.552 0.000 2.313 202 F HA 0.244 4.772 4.527 0.002 0.000 0.369 202 F C -0.690 174.858 175.800 -0.420 0.000 1.109 202 F CA -0.863 56.921 58.000 -0.360 0.000 1.132 202 F CB 0.311 39.185 39.000 -0.210 0.000 1.291 202 F HN 0.311 nan 8.300 nan 0.000 0.496 203 W N 4.701 125.843 121.300 -0.264 0.000 2.253 203 W HA 0.412 5.073 4.660 0.002 0.000 0.322 203 W C 0.188 176.645 176.519 -0.103 0.000 1.342 203 W CA -0.283 56.994 57.345 -0.113 0.000 1.218 203 W CB 0.839 30.238 29.460 -0.101 0.000 1.205 203 W HN 0.506 nan 8.180 nan 0.000 0.551 204 T N -1.535 113.173 114.554 0.256 0.000 2.903 204 T HA 0.332 4.683 4.350 0.002 0.000 0.299 204 T C 0.479 175.285 174.700 0.178 0.000 1.093 204 T CA -0.803 61.417 62.100 0.200 0.000 1.002 204 T CB 1.743 70.744 68.868 0.222 0.000 1.127 204 T HN 0.292 nan 8.240 nan 0.000 0.488 205 T N 0.900 115.494 114.554 0.067 0.000 2.770 205 T HA -0.002 4.349 4.350 0.002 0.000 0.263 205 T C 0.922 175.502 174.700 -0.201 0.000 1.039 205 T CA 1.241 63.272 62.100 -0.114 0.000 1.142 205 T CB -0.367 68.314 68.868 -0.313 0.000 0.868 205 T HN 0.636 nan 8.240 nan 0.000 0.435 206 H N 0.376 119.551 119.070 0.175 0.000 3.542 206 H HA 0.341 4.898 4.556 0.002 0.000 0.159 206 H C 1.965 177.345 175.328 0.087 0.000 1.583 206 H CA 0.539 56.693 56.048 0.177 0.000 1.628 206 H CB -0.261 29.565 29.762 0.108 0.000 0.792 206 H HN 0.267 nan 8.280 nan 0.000 0.810 207 S N -0.231 115.465 115.700 -0.007 0.000 2.540 207 S HA 0.093 4.564 4.470 0.002 0.000 0.218 207 S C 1.895 176.359 174.600 -0.227 0.000 0.977 207 S CA 0.270 58.169 58.200 -0.502 0.000 0.918 207 S CB -0.154 62.467 63.200 -0.966 0.000 0.806 207 S HN 0.635 nan 8.310 nan 0.000 0.496 208 G N 1.508 110.275 108.800 -0.054 0.000 2.422 208 G HA2 0.322 4.283 3.960 0.002 0.000 0.218 208 G HA3 0.322 4.283 3.960 0.002 0.000 0.218 208 G C 0.748 175.622 174.900 -0.044 0.000 1.146 208 G CA 0.671 45.744 45.100 -0.045 0.000 0.769 208 G HN 0.716 nan 8.290 nan 0.000 0.547 209 G N -1.129 107.693 108.800 0.036 0.000 3.356 209 G HA2 0.448 4.409 3.960 0.002 0.000 0.178 209 G HA3 0.448 4.409 3.960 0.002 0.000 0.178 209 G C -0.754 174.109 174.900 -0.061 0.000 1.175 209 G CA 0.070 45.176 45.100 0.011 0.000 0.840 209 G HN 0.091 nan 8.290 nan 0.000 0.658 210 T N 1.948 116.419 114.554 -0.138 0.000 2.738 210 T HA 0.276 4.627 4.350 0.002 0.000 0.298 210 T C 0.161 175.018 174.700 0.262 0.000 0.962 210 T CA -0.408 61.599 62.100 -0.154 0.000 0.972 210 T CB 0.459 68.970 68.868 -0.595 0.000 0.928 210 T HN 0.420 nan 8.240 nan 0.000 0.474 211 N N 3.319 122.337 118.700 0.531 0.000 2.447 211 N HA -0.012 4.729 4.740 0.002 0.000 0.263 211 N C 0.910 176.744 175.510 0.541 0.000 1.226 211 N CA -0.337 53.022 53.050 0.514 0.000 0.906 211 N CB 0.705 39.539 38.487 0.580 0.000 1.060 211 N HN 0.418 nan 8.380 nan 0.000 0.468 212 L N 6.817 128.324 121.223 0.473 0.000 2.072 212 L HA -0.004 4.337 4.340 0.002 0.000 0.205 212 L C 1.927 178.866 176.870 0.115 0.000 1.079 212 L CA 1.467 56.492 54.840 0.309 0.000 0.752 212 L CB -1.001 41.144 42.059 0.143 0.000 0.906 212 L HN 0.689 nan 8.230 nan 0.000 0.436 213 F N 0.151 120.101 119.950 0.001 0.000 2.065 213 F HA -0.267 4.261 4.527 0.001 0.000 0.298 213 F C 1.960 177.666 175.800 -0.156 0.000 1.112 213 F CA 2.207 60.136 58.000 -0.118 0.000 1.212 213 F CB -0.664 38.256 39.000 -0.133 0.000 0.975 213 F HN 0.078 nan 8.300 nan 0.000 0.476 214 L N -0.247 120.699 121.223 -0.460 0.000 2.093 214 L HA -0.197 4.144 4.340 0.002 0.000 0.208 214 L C 2.393 179.067 176.870 -0.327 0.000 1.085 214 L CA 1.771 56.197 54.840 -0.689 0.000 0.755 214 L CB -1.153 40.663 42.059 -0.405 0.000 0.904 214 L HN 0.213 nan 8.230 nan 0.000 0.435 215 T N -0.187 114.370 114.554 0.005 0.000 2.777 215 T HA -0.126 4.225 4.350 0.002 0.000 0.266 215 T C 2.060 176.861 174.700 0.169 0.000 1.040 215 T CA 1.192 63.412 62.100 0.199 0.000 1.141 215 T CB -0.249 68.940 68.868 0.534 0.000 0.868 215 T HN 0.423 nan 8.240 nan 0.000 0.444 216 A N 1.270 124.152 122.820 0.104 0.000 1.908 216 A HA -0.089 4.231 4.320 0.002 0.000 0.218 216 A C 2.589 180.086 177.584 -0.144 0.000 1.181 216 A CA 1.557 53.611 52.037 0.029 0.000 0.627 216 A CB -1.196 17.685 19.000 -0.198 0.000 0.818 216 A HN 0.341 nan 8.150 nan 0.000 0.445 217 V N -0.400 119.327 119.914 -0.311 0.000 2.252 217 V HA -0.359 3.762 4.120 0.002 0.000 0.249 217 V C 2.469 178.646 176.094 0.138 0.000 1.056 217 V CA 2.730 64.906 62.300 -0.207 0.000 1.022 217 V CB -1.095 30.350 31.823 -0.629 0.000 0.641 217 V HN 0.862 nan 8.190 nan 0.000 0.445 218 H N 0.218 119.264 119.070 -0.040 0.000 2.290 218 H HA -0.153 4.404 4.556 0.002 0.000 0.298 218 H C 2.344 177.625 175.328 -0.078 0.000 1.087 218 H CA 2.052 58.097 56.048 -0.006 0.000 1.291 218 H CB 0.074 29.834 29.762 -0.004 0.000 1.369 218 H HN 0.353 nan 8.280 nan 0.000 0.492 219 E N 0.403 120.637 120.200 0.056 0.000 2.077 219 E HA -0.133 4.218 4.350 0.002 0.000 0.193 219 E C 2.567 179.095 176.600 -0.120 0.000 0.989 219 E CA 1.100 57.487 56.400 -0.021 0.000 0.800 219 E CB -0.298 29.298 29.700 -0.173 0.000 0.746 219 E HN 0.616 nan 8.360 nan 0.000 0.452 220 I N 0.858 121.320 120.570 -0.180 0.000 2.286 220 I HA -0.170 4.001 4.170 0.002 0.000 0.248 220 I C 2.420 178.278 176.117 -0.431 0.000 1.115 220 I CA 1.167 62.279 61.300 -0.313 0.000 1.392 220 I CB -0.532 37.149 38.000 -0.532 0.000 1.065 220 I HN 0.117 nan 8.210 nan 0.000 0.418 221 G N 0.172 108.658 108.800 -0.523 0.000 2.469 221 G HA2 -0.276 3.685 3.960 0.002 0.000 0.219 221 G HA3 -0.276 3.685 3.960 0.002 0.000 0.219 221 G C 1.530 176.122 174.900 -0.513 0.000 1.150 221 G CA 0.844 45.428 45.100 -0.860 0.000 0.763 221 G HN 0.357 nan 8.290 nan 0.000 0.561 222 H N 0.558 119.425 119.070 -0.338 0.000 2.357 222 H HA 0.025 4.582 4.556 0.001 0.000 0.301 222 H C 2.989 178.214 175.328 -0.172 0.000 1.082 222 H CA 1.334 57.224 56.048 -0.264 0.000 1.342 222 H CB -0.436 29.174 29.762 -0.253 0.000 1.389 222 H HN 0.279 nan 8.280 nan 0.000 0.511 223 S N 0.308 116.013 115.700 0.009 0.000 2.442 223 S HA -0.033 4.438 4.470 0.002 0.000 0.236 223 S C 2.003 176.760 174.600 0.262 0.000 1.007 223 S CA 0.526 58.803 58.200 0.128 0.000 0.965 223 S CB -0.041 63.250 63.200 0.152 0.000 0.773 223 S HN 0.288 nan 8.310 nan 0.000 0.504 224 L N -0.093 121.195 121.223 0.109 0.000 2.607 224 L HA 0.299 4.640 4.340 0.002 0.000 0.228 224 L C 1.517 178.504 176.870 0.195 0.000 1.123 224 L CA 0.357 55.353 54.840 0.260 0.000 0.890 224 L CB 0.004 42.067 42.059 0.007 0.000 1.103 224 L HN 0.455 nan 8.230 nan 0.000 0.468 225 G N 0.246 109.055 108.800 0.014 0.000 2.163 225 G HA2 -0.203 3.758 3.960 0.002 0.000 0.213 225 G HA3 -0.203 3.758 3.960 0.002 0.000 0.213 225 G C 0.075 174.933 174.900 -0.070 0.000 0.991 225 G CA -0.481 44.592 45.100 -0.045 0.000 0.653 225 G HN 0.146 nan 8.290 nan 0.000 0.518 226 L N 0.498 121.653 121.223 -0.113 0.000 2.439 226 L HA 0.685 5.026 4.340 0.002 0.000 0.261 226 L C 1.375 178.192 176.870 -0.087 0.000 1.153 226 L CA -0.029 54.731 54.840 -0.133 0.000 0.808 226 L CB 1.109 43.030 42.059 -0.229 0.000 1.126 226 L HN 0.227 nan 8.230 nan 0.000 0.460 227 G N -1.219 107.526 108.800 -0.091 0.000 2.887 227 G HA2 0.420 4.381 3.960 0.002 0.000 0.277 227 G HA3 0.420 4.381 3.960 0.002 0.000 0.277 227 G C -0.972 173.868 174.900 -0.099 0.000 1.346 227 G CA -0.587 44.445 45.100 -0.113 0.000 1.058 227 G HN 0.622 nan 8.290 nan 0.000 0.535 228 H N -1.152 117.967 119.070 0.083 0.000 2.547 228 H HA 0.478 5.035 4.556 0.002 0.000 0.362 228 H C 0.432 175.805 175.328 0.076 0.000 1.181 228 H CA 0.142 56.236 56.048 0.078 0.000 1.376 228 H CB 1.474 31.283 29.762 0.079 0.000 1.488 228 H HN 0.440 nan 8.280 nan 0.000 0.583 229 S N -0.235 115.632 115.700 0.278 0.000 2.718 229 S HA 0.204 4.675 4.470 0.002 0.000 0.300 229 S C 0.733 175.500 174.600 0.279 0.000 1.117 229 S CA -0.682 57.662 58.200 0.241 0.000 1.002 229 S CB 1.427 64.785 63.200 0.263 0.000 1.092 229 S HN 0.596 nan 8.310 nan 0.000 0.542 230 S N 0.820 116.681 115.700 0.269 0.000 2.511 230 S HA 0.183 4.654 4.470 0.002 0.000 0.214 230 S C -0.203 174.636 174.600 0.398 0.000 0.997 230 S CA -0.199 58.194 58.200 0.322 0.000 0.908 230 S CB -0.054 63.257 63.200 0.184 0.000 0.803 230 S HN 0.766 nan 8.310 nan 0.000 0.504 231 D N 2.142 122.702 120.400 0.266 0.000 2.339 231 D HA 0.230 4.871 4.640 0.002 0.000 0.241 231 D C -1.958 174.214 176.300 -0.212 0.000 1.183 231 D CA -2.281 51.746 54.000 0.044 0.000 0.859 231 D CB 1.442 42.268 40.800 0.044 0.000 1.067 231 D HN -0.029 nan 8.370 nan 0.000 0.484 232 P HA -0.117 nan 4.420 nan 0.000 0.221 232 P C 0.755 177.741 177.300 -0.523 0.000 1.145 232 P CA 1.165 63.487 63.100 -1.296 0.000 0.795 232 P CB 0.284 31.468 31.700 -0.861 0.000 0.775 233 K N -0.810 119.427 120.400 -0.273 0.000 2.296 233 K HA 0.132 4.453 4.320 0.002 0.000 0.200 233 K C 1.029 177.591 176.600 -0.063 0.000 1.048 233 K CA 0.109 56.311 56.287 -0.142 0.000 0.966 233 K CB -0.173 32.260 32.500 -0.111 0.000 0.754 233 K HN 0.084 nan 8.250 nan 0.000 0.466 234 A N 1.036 123.853 122.820 -0.005 0.000 2.425 234 A HA 0.062 4.383 4.320 0.002 0.000 0.249 234 A C 1.169 178.863 177.584 0.185 0.000 1.084 234 A CA -0.207 51.888 52.037 0.097 0.000 0.781 234 A CB 0.923 20.015 19.000 0.153 0.000 1.019 234 A HN 0.048 nan 8.150 nan 0.000 0.490 235 V N 2.826 122.869 119.914 0.214 0.000 2.759 235 V HA -0.125 3.996 4.120 0.002 0.000 0.256 235 V C 1.583 177.919 176.094 0.403 0.000 1.080 235 V CA 1.775 64.250 62.300 0.291 0.000 1.101 235 V CB -0.462 31.550 31.823 0.316 0.000 0.698 235 V HN 0.792 nan 8.190 nan 0.000 0.477 236 M N -0.765 119.039 119.600 0.339 0.000 2.618 236 M HA 0.153 4.634 4.480 0.002 0.000 0.240 236 M C 0.639 177.206 176.300 0.445 0.000 1.123 236 M CA -0.245 55.234 55.300 0.299 0.000 1.060 236 M CB -1.162 31.508 32.600 0.118 0.000 1.535 236 M HN 0.358 nan 8.290 nan 0.000 0.507 237 F N 4.725 124.804 119.950 0.215 0.000 2.578 237 F HA 0.093 4.621 4.527 0.001 0.000 0.376 237 F C -1.340 174.491 175.800 0.051 0.000 1.085 237 F CA -1.626 56.442 58.000 0.113 0.000 1.260 237 F CB 0.627 39.664 39.000 0.061 0.000 1.095 237 F HN 0.012 nan 8.300 nan 0.000 0.573 238 P HA 0.042 nan 4.420 nan 0.000 0.253 238 P C -0.645 176.415 177.300 -0.400 0.000 1.508 238 P CA 0.263 63.012 63.100 -0.586 0.000 0.883 238 P CB -0.437 30.692 31.700 -0.952 0.000 1.519 239 T N -4.025 110.411 114.554 -0.196 0.000 2.906 239 T HA 0.368 4.719 4.350 0.002 0.000 0.295 239 T C -0.908 173.847 174.700 0.091 0.000 1.075 239 T CA -0.944 61.145 62.100 -0.019 0.000 1.005 239 T CB 1.382 70.304 68.868 0.090 0.000 1.136 239 T HN -0.094 nan 8.240 nan 0.000 0.498 240 Y N 2.542 122.842 120.300 -0.001 0.000 2.397 240 Y HA 0.482 5.034 4.550 0.002 0.000 0.335 240 Y C 0.370 176.319 175.900 0.081 0.000 1.213 240 Y CA 0.188 58.305 58.100 0.028 0.000 1.391 240 Y CB 0.598 39.074 38.460 0.026 0.000 1.293 240 Y HN 0.902 nan 8.280 nan 0.000 0.557 241 K N 5.085 125.187 120.400 -0.497 0.000 2.512 241 K HA 0.283 4.604 4.320 0.002 0.000 0.263 241 K C -2.465 173.796 176.600 -0.564 0.000 0.966 241 K CA -0.915 55.196 56.287 -0.293 0.000 0.851 241 K CB 1.800 34.245 32.500 -0.091 0.000 1.395 241 K HN 0.706 nan 8.250 nan 0.000 0.440 242 Y N 1.315 121.490 120.300 -0.208 0.000 2.364 242 Y HA 0.507 5.058 4.550 0.002 0.000 0.340 242 Y C -1.014 174.900 175.900 0.024 0.000 0.975 242 Y CA -0.510 57.542 58.100 -0.080 0.000 1.089 242 Y CB 1.470 40.016 38.460 0.144 0.000 1.192 242 Y HN 0.551 nan 8.280 nan 0.000 0.454 243 V N 2.101 121.403 119.914 -1.020 0.000 3.049 243 V HA 0.484 4.605 4.120 0.002 0.000 0.309 243 V C -1.017 174.634 176.094 -0.738 0.000 1.148 243 V CA -1.167 60.755 62.300 -0.631 0.000 0.990 243 V CB 1.836 33.568 31.823 -0.150 0.000 1.039 243 V HN 0.807 nan 8.190 nan 0.000 0.430 244 D N 1.340 121.561 120.400 -0.298 0.000 2.455 244 D HA 0.153 4.794 4.640 0.002 0.000 0.241 244 D C 1.164 177.456 176.300 -0.013 0.000 1.138 244 D CA 0.582 54.547 54.000 -0.058 0.000 0.877 244 D CB 1.188 42.029 40.800 0.068 0.000 1.187 244 D HN 0.742 nan 8.370 nan 0.000 0.451 245 I N 3.653 124.210 120.570 -0.021 0.000 2.194 245 I HA -0.319 3.852 4.170 0.002 0.000 0.246 245 I C 1.248 177.315 176.117 -0.083 0.000 1.093 245 I CA 1.262 62.450 61.300 -0.185 0.000 1.355 245 I CB -0.054 37.670 38.000 -0.459 0.000 1.046 245 I HN 0.509 nan 8.210 nan 0.000 0.413 246 N N 0.117 118.803 118.700 -0.023 0.000 2.550 246 N HA -0.103 4.638 4.740 0.002 0.000 0.186 246 N C 1.504 177.030 175.510 0.027 0.000 1.110 246 N CA 1.633 54.686 53.050 0.005 0.000 0.912 246 N CB -0.108 38.389 38.487 0.017 0.000 0.968 246 N HN 0.593 nan 8.380 nan 0.000 0.448 247 T N -3.129 111.452 114.554 0.045 0.000 3.023 247 T HA 0.117 4.468 4.350 0.002 0.000 0.253 247 T C 0.356 175.079 174.700 0.038 0.000 1.038 247 T CA -0.576 61.540 62.100 0.027 0.000 0.962 247 T CB -0.350 68.525 68.868 0.011 0.000 1.018 247 T HN 0.004 nan 8.240 nan 0.000 0.521 248 F N 3.932 123.869 119.950 -0.022 0.000 2.538 248 F HA 0.531 5.058 4.527 0.002 0.000 0.371 248 F C 0.089 175.879 175.800 -0.018 0.000 1.087 248 F CA -0.718 57.283 58.000 0.003 0.000 1.250 248 F CB 0.454 39.540 39.000 0.143 0.000 1.110 248 F HN -0.055 nan 8.300 nan 0.000 0.570 249 R N 6.953 126.735 120.500 -1.196 0.000 2.604 249 R HA 0.376 4.717 4.340 0.002 0.000 0.281 249 R C -1.068 174.572 176.300 -1.100 0.000 1.020 249 R CA -1.028 54.545 56.100 -0.879 0.000 0.899 249 R CB 1.519 31.571 30.300 -0.415 0.000 1.205 249 R HN 0.737 nan 8.270 nan 0.000 0.450 250 L N 1.580 122.374 121.223 -0.715 0.000 2.482 250 L HA 0.086 4.427 4.340 0.002 0.000 0.273 250 L C 1.205 177.917 176.870 -0.263 0.000 1.228 250 L CA 0.296 54.888 54.840 -0.414 0.000 0.827 250 L CB 0.329 42.233 42.059 -0.259 0.000 1.099 250 L HN 0.761 nan 8.230 nan 0.000 0.494 251 S N 0.827 116.442 115.700 -0.141 0.000 2.693 251 S HA 0.442 4.913 4.470 0.002 0.000 0.276 251 S C 0.924 175.501 174.600 -0.037 0.000 1.192 251 S CA -0.277 57.869 58.200 -0.089 0.000 0.994 251 S CB 1.600 64.770 63.200 -0.050 0.000 1.012 251 S HN 0.674 nan 8.310 nan 0.000 0.550 252 A N 0.488 123.293 122.820 -0.026 0.000 1.940 252 A HA -0.143 4.178 4.320 0.002 0.000 0.219 252 A C 1.764 179.366 177.584 0.029 0.000 1.176 252 A CA 2.221 54.258 52.037 -0.000 0.000 0.631 252 A CB -1.426 17.572 19.000 -0.003 0.000 0.814 252 A HN 0.986 nan 8.150 nan 0.000 0.446 253 D N -0.081 120.341 120.400 0.037 0.000 2.084 253 D HA -0.159 4.482 4.640 0.002 0.000 0.194 253 D C 1.445 177.804 176.300 0.099 0.000 0.990 253 D CA 1.626 55.665 54.000 0.064 0.000 0.826 253 D CB -0.193 40.649 40.800 0.070 0.000 0.971 253 D HN 0.437 nan 8.370 nan 0.000 0.453 254 D N -0.074 120.398 120.400 0.120 0.000 2.104 254 D HA -0.158 4.482 4.640 0.002 0.000 0.194 254 D C 2.367 178.804 176.300 0.229 0.000 0.994 254 D CA 0.861 54.986 54.000 0.210 0.000 0.830 254 D CB -0.209 40.715 40.800 0.205 0.000 0.959 254 D HN 0.387 nan 8.370 nan 0.000 0.452 255 I N 1.028 121.683 120.570 0.141 0.000 2.142 255 I HA -0.260 3.911 4.170 0.002 0.000 0.240 255 I C 2.698 178.890 176.117 0.125 0.000 1.078 255 I CA 1.115 62.494 61.300 0.132 0.000 1.343 255 I CB -0.203 37.835 38.000 0.063 0.000 1.046 255 I HN -0.107 nan 8.210 nan 0.000 0.405 256 R N 0.684 121.239 120.500 0.091 0.000 2.096 256 R HA -0.162 4.179 4.340 0.002 0.000 0.240 256 R C 2.431 178.783 176.300 0.086 0.000 1.139 256 R CA 1.698 57.844 56.100 0.076 0.000 0.952 256 R CB -0.975 29.359 30.300 0.056 0.000 0.854 256 R HN 0.502 nan 8.270 nan 0.000 0.436 257 G N 1.058 109.917 108.800 0.098 0.000 2.418 257 G HA2 -0.263 3.698 3.960 0.002 0.000 0.217 257 G HA3 -0.263 3.698 3.960 0.002 0.000 0.217 257 G C 1.367 176.326 174.900 0.098 0.000 1.158 257 G CA 0.585 45.736 45.100 0.084 0.000 0.771 257 G HN 0.236 nan 8.290 nan 0.000 0.545 258 I N 0.115 120.785 120.570 0.167 0.000 2.406 258 I HA 0.006 4.177 4.170 0.002 0.000 0.249 258 I C 2.764 179.021 176.117 0.235 0.000 1.122 258 I CA 1.073 62.502 61.300 0.216 0.000 1.431 258 I CB -0.115 38.079 38.000 0.323 0.000 1.087 258 I HN 0.202 nan 8.210 nan 0.000 0.424 259 Q N -0.203 119.707 119.800 0.183 0.000 2.079 259 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 259 Q C 2.282 178.342 176.000 0.100 0.000 0.974 259 Q CA 1.815 57.705 55.803 0.146 0.000 0.840 259 Q CB -0.303 28.503 28.738 0.113 0.000 0.898 259 Q HN 0.663 nan 8.270 nan 0.000 0.430 260 S N 0.188 115.931 115.700 0.072 0.000 2.500 260 S HA -0.085 4.386 4.470 0.002 0.000 0.239 260 S C 1.715 176.309 174.600 -0.011 0.000 0.989 260 S CA 0.765 58.984 58.200 0.031 0.000 0.951 260 S CB -0.139 63.074 63.200 0.022 0.000 0.759 260 S HN 0.287 nan 8.310 nan 0.000 0.523 261 L N -1.864 119.347 121.223 -0.020 0.000 2.408 261 L HA 0.331 4.672 4.340 0.002 0.000 0.215 261 L C 1.084 177.727 176.870 -0.377 0.000 1.081 261 L CA 0.629 55.339 54.840 -0.216 0.000 0.840 261 L CB 0.171 42.076 42.059 -0.257 0.000 1.002 261 L HN 0.323 nan 8.230 nan 0.000 0.468 262 Y N -1.052 119.284 120.300 0.060 0.000 2.729 262 Y HA 0.389 4.940 4.550 0.002 0.000 0.266 262 Y C 1.095 177.013 175.900 0.029 0.000 1.064 262 Y CA 0.091 58.225 58.100 0.057 0.000 1.251 262 Y CB 0.838 39.298 38.460 -0.001 0.000 1.379 262 Y HN 0.086 nan 8.280 nan 0.000 0.569 263 G N 1.721 110.614 108.800 0.155 0.000 2.741 263 G HA2 -0.205 3.756 3.960 0.002 0.000 0.222 263 G HA3 -0.205 3.756 3.960 0.002 0.000 0.222 263 G C -0.816 174.142 174.900 0.097 0.000 1.364 263 G CA -0.202 44.964 45.100 0.111 0.000 0.866 263 G HN 0.270 nan 8.290 nan 0.000 0.555 264 D N 0.021 120.465 120.400 0.073 0.000 2.494 264 D HA 0.684 5.325 4.640 0.002 0.000 0.259 264 D C -2.037 174.288 176.300 0.041 0.000 1.109 264 D CA -1.192 52.844 54.000 0.060 0.000 1.040 264 D CB 0.189 41.022 40.800 0.056 0.000 1.175 264 D HN 0.375 nan 8.370 nan 0.000 0.584 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.114 63.100 0.024 0.000 0.800 265 P CB 0.000 31.716 31.700 0.027 0.000 0.726