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 2woa_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 -0.111 0.000 0.946 106 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 107 P HA 0.577 nan 4.420 nan 0.000 0.274 107 P C -0.037 177.155 177.300 -0.181 0.000 1.231 107 P CA -0.398 62.614 63.100 -0.146 0.000 0.790 107 P CB 1.417 33.022 31.700 -0.159 0.000 0.951 108 V N -2.493 117.317 119.914 -0.174 0.000 3.158 108 V HA 0.604 4.725 4.120 0.002 0.000 0.311 108 V C -1.019 175.025 176.094 -0.083 0.000 1.181 108 V CA -1.435 60.786 62.300 -0.131 0.000 1.054 108 V CB 1.296 32.993 31.823 -0.209 0.000 1.085 108 V HN 0.477 nan 8.190 nan 0.000 0.446 109 W N 0.689 122.147 121.300 0.263 0.000 2.238 109 W HA 0.571 5.232 4.660 0.001 0.000 0.321 109 W C 1.796 178.435 176.519 0.200 0.000 1.293 109 W CA 0.014 57.494 57.345 0.226 0.000 1.204 109 W CB 0.951 30.564 29.460 0.254 0.000 1.167 109 W HN 0.750 nan 8.180 nan 0.000 0.553 110 R N 2.066 122.773 120.500 0.344 0.000 2.115 110 R HA -0.113 4.228 4.340 0.002 0.000 0.230 110 R C 0.748 177.154 176.300 0.177 0.000 1.111 110 R CA 1.085 57.304 56.100 0.198 0.000 0.976 110 R CB -0.001 30.376 30.300 0.127 0.000 0.870 110 R HN 0.281 nan 8.270 nan 0.000 0.445 111 K N -0.846 119.695 120.400 0.235 0.000 2.166 111 K HA 0.089 4.410 4.320 0.002 0.000 0.245 111 K C -0.162 176.559 176.600 0.201 0.000 0.967 111 K CA -0.346 56.015 56.287 0.124 0.000 0.863 111 K CB 0.866 33.427 32.500 0.101 0.000 1.107 111 K HN 0.153 nan 8.250 nan 0.000 0.436 112 H N -0.542 118.566 119.070 0.063 0.000 2.544 112 H HA 0.023 4.579 4.556 0.001 0.000 0.269 112 H C -0.495 174.747 175.328 -0.143 0.000 0.970 112 H CA 0.044 56.068 56.048 -0.040 0.000 1.219 112 H CB 0.251 30.007 29.762 -0.009 0.000 1.421 112 H HN 0.503 nan 8.280 nan 0.000 0.555 113 Y N 1.890 122.143 120.300 -0.079 0.000 2.504 113 Y HA 0.321 4.872 4.550 0.001 0.000 0.339 113 Y C -0.881 174.893 175.900 -0.210 0.000 0.974 113 Y CA -0.719 57.284 58.100 -0.161 0.000 1.232 113 Y CB -0.102 38.299 38.460 -0.099 0.000 1.108 113 Y HN -0.031 nan 8.280 nan 0.000 0.509 114 I N 5.365 125.610 120.570 -0.541 0.000 2.474 114 I HA 0.340 4.511 4.170 0.002 0.000 0.294 114 I C -0.121 175.739 176.117 -0.428 0.000 1.005 114 I CA -0.831 60.189 61.300 -0.468 0.000 1.113 114 I CB 2.159 39.857 38.000 -0.502 0.000 1.289 114 I HN 0.516 nan 8.210 nan 0.000 0.436 115 T N 2.555 116.925 114.554 -0.306 0.000 2.902 115 T HA 0.647 4.998 4.350 0.002 0.000 0.283 115 T C -0.718 173.912 174.700 -0.115 0.000 1.009 115 T CA -0.554 61.402 62.100 -0.239 0.000 1.051 115 T CB 1.388 70.167 68.868 -0.149 0.000 0.999 115 T HN 0.504 nan 8.240 nan 0.000 0.474 116 Y N -0.249 119.920 120.300 -0.217 0.000 2.576 116 Y HA 0.843 5.394 4.550 0.001 0.000 0.346 116 Y C -0.511 175.371 175.900 -0.030 0.000 1.018 116 Y CA -1.638 56.398 58.100 -0.107 0.000 1.050 116 Y CB 1.722 40.118 38.460 -0.107 0.000 1.280 116 Y HN 0.962 nan 8.280 nan 0.000 0.474 117 R N 2.303 122.900 120.500 0.161 0.000 2.673 117 R HA 0.665 5.006 4.340 0.002 0.000 0.281 117 R C -2.078 174.316 176.300 0.157 0.000 0.991 117 R CA -0.803 55.344 56.100 0.078 0.000 0.896 117 R CB 1.725 32.054 30.300 0.048 0.000 1.201 117 R HN 0.950 nan 8.270 nan 0.000 0.457 118 I N 4.282 124.904 120.570 0.088 0.000 2.306 118 I HA 0.105 4.276 4.170 0.002 0.000 0.288 118 I C 0.949 177.037 176.117 -0.048 0.000 1.036 118 I CA -0.356 60.932 61.300 -0.021 0.000 1.221 118 I CB 1.366 39.248 38.000 -0.196 0.000 1.385 118 I HN 0.789 nan 8.210 nan 0.000 0.472 119 N N 5.371 124.075 118.700 0.008 0.000 2.069 119 N HA -0.155 4.586 4.740 0.002 0.000 0.191 119 N C 0.136 175.672 175.510 0.043 0.000 1.031 119 N CA 1.360 54.437 53.050 0.044 0.000 0.852 119 N CB 0.271 38.799 38.487 0.067 0.000 1.018 119 N HN 0.778 nan 8.380 nan 0.000 0.423 120 N N -2.297 116.412 118.700 0.015 0.000 2.710 120 N HA 0.050 4.791 4.740 0.002 0.000 0.257 120 N C -1.939 173.565 175.510 -0.011 0.000 1.327 120 N CA -0.579 52.516 53.050 0.074 0.000 0.861 120 N CB 0.433 38.990 38.487 0.117 0.000 1.532 120 N HN -0.056 nan 8.380 nan 0.000 0.499 121 Y N -0.048 120.253 120.300 0.001 0.000 2.341 121 Y HA 0.348 4.899 4.550 0.002 0.000 0.337 121 Y C 1.184 176.816 175.900 -0.446 0.000 1.014 121 Y CA -0.442 57.532 58.100 -0.209 0.000 1.111 121 Y CB 1.779 40.147 38.460 -0.154 0.000 1.194 121 Y HN 0.578 nan 8.280 nan 0.000 0.462 122 T N 5.458 119.423 114.554 -0.982 0.000 2.928 122 T HA 0.055 4.406 4.350 0.002 0.000 0.305 122 T C -1.444 173.050 174.700 -0.343 0.000 1.035 122 T CA -1.241 60.396 62.100 -0.772 0.000 1.145 122 T CB 0.545 68.771 68.868 -1.071 0.000 0.963 122 T HN 0.506 nan 8.240 nan 0.000 0.545 123 P HA 0.060 nan 4.420 nan 0.000 0.242 123 P C 0.486 177.660 177.300 -0.209 0.000 1.197 123 P CA 0.360 63.367 63.100 -0.154 0.000 0.765 123 P CB 0.241 31.881 31.700 -0.101 0.000 0.936 124 D N -0.394 119.818 120.400 -0.313 0.000 2.219 124 D HA 0.001 4.642 4.640 0.002 0.000 0.205 124 D C 1.102 177.266 176.300 -0.226 0.000 0.970 124 D CA 1.181 54.885 54.000 -0.495 0.000 0.851 124 D CB -0.041 40.342 40.800 -0.694 0.000 0.943 124 D HN 0.304 nan 8.370 nan 0.000 0.488 125 M N 0.052 119.566 119.600 -0.143 0.000 2.658 125 M HA 0.226 4.707 4.480 0.002 0.000 0.295 125 M C -0.661 175.605 176.300 -0.057 0.000 1.248 125 M CA -1.156 54.114 55.300 -0.050 0.000 0.843 125 M CB 2.323 34.913 32.600 -0.016 0.000 1.749 125 M HN -0.258 nan 8.290 nan 0.000 0.464 126 N N 0.334 119.016 118.700 -0.031 0.000 2.467 126 N HA 0.275 5.016 4.740 0.002 0.000 0.262 126 N C 0.111 175.580 175.510 -0.068 0.000 1.234 126 N CA -0.384 52.632 53.050 -0.058 0.000 0.952 126 N CB 0.680 39.138 38.487 -0.047 0.000 1.158 126 N HN 0.557 nan 8.380 nan 0.000 0.463 127 R N 0.009 120.411 120.500 -0.163 0.000 2.103 127 R HA -0.226 4.115 4.340 0.002 0.000 0.242 127 R C 1.644 177.906 176.300 -0.062 0.000 1.142 127 R CA 1.873 57.803 56.100 -0.283 0.000 0.960 127 R CB -0.346 29.587 30.300 -0.612 0.000 0.858 127 R HN 0.865 nan 8.270 nan 0.000 0.439 128 E N 0.761 120.933 120.200 -0.045 0.000 2.153 128 E HA -0.209 4.142 4.350 0.002 0.000 0.194 128 E C 0.985 177.631 176.600 0.077 0.000 0.988 128 E CA 1.489 57.901 56.400 0.020 0.000 0.811 128 E CB 0.094 29.785 29.700 -0.014 0.000 0.746 128 E HN 0.257 nan 8.360 nan 0.000 0.466 129 D N -0.004 120.428 120.400 0.054 0.000 2.149 129 D HA -0.097 4.544 4.640 0.002 0.000 0.201 129 D C 2.066 178.444 176.300 0.131 0.000 0.972 129 D CA 0.724 54.774 54.000 0.085 0.000 0.835 129 D CB -0.015 40.807 40.800 0.036 0.000 0.966 129 D HN 0.110 nan 8.370 nan 0.000 0.476 130 V N 1.608 121.596 119.914 0.123 0.000 2.295 130 V HA -0.216 3.905 4.120 0.002 0.000 0.246 130 V C 1.902 178.102 176.094 0.177 0.000 1.049 130 V CA 1.681 64.061 62.300 0.132 0.000 1.024 130 V CB -0.377 31.563 31.823 0.196 0.000 0.648 130 V HN 0.047 nan 8.190 nan 0.000 0.447 131 D N -1.015 119.540 120.400 0.258 0.000 2.116 131 D HA -0.227 4.414 4.640 0.002 0.000 0.193 131 D C 1.928 178.364 176.300 0.225 0.000 0.998 131 D CA 1.759 55.916 54.000 0.262 0.000 0.836 131 D CB -0.347 40.604 40.800 0.252 0.000 0.951 131 D HN 0.571 nan 8.370 nan 0.000 0.449 132 Y N 1.325 121.675 120.300 0.083 0.000 2.145 132 Y HA -0.154 4.397 4.550 0.002 0.000 0.286 132 Y C 2.258 178.181 175.900 0.038 0.000 1.145 132 Y CA 1.757 59.887 58.100 0.050 0.000 1.148 132 Y CB -0.469 37.997 38.460 0.011 0.000 0.981 132 Y HN -0.046 nan 8.280 nan 0.000 0.507 133 A N 0.372 123.224 122.820 0.052 0.000 1.902 133 A HA -0.162 4.159 4.320 0.002 0.000 0.217 133 A C 2.145 179.710 177.584 -0.031 0.000 1.181 133 A CA 1.894 53.929 52.037 -0.003 0.000 0.623 133 A CB -0.919 18.133 19.000 0.085 0.000 0.818 133 A HN 0.483 nan 8.150 nan 0.000 0.443 134 I N -0.367 120.173 120.570 -0.050 0.000 2.202 134 I HA -0.186 3.985 4.170 0.002 0.000 0.242 134 I C 2.515 178.596 176.117 -0.060 0.000 1.091 134 I CA 1.709 62.930 61.300 -0.132 0.000 1.368 134 I CB -1.330 36.621 38.000 -0.083 0.000 1.058 134 I HN 0.446 nan 8.210 nan 0.000 0.410 135 R N 1.171 121.711 120.500 0.068 0.000 2.083 135 R HA -0.190 4.151 4.340 0.002 0.000 0.237 135 R C 2.244 178.555 176.300 0.019 0.000 1.137 135 R CA 1.470 57.648 56.100 0.130 0.000 0.951 135 R CB 0.050 30.428 30.300 0.131 0.000 0.851 135 R HN 0.209 nan 8.270 nan 0.000 0.434 136 K N 0.012 120.318 120.400 -0.157 0.000 2.097 136 K HA -0.057 4.264 4.320 0.002 0.000 0.205 136 K C 1.999 178.658 176.600 0.098 0.000 1.050 136 K CA 1.194 57.389 56.287 -0.154 0.000 0.938 136 K CB -0.264 31.926 32.500 -0.517 0.000 0.718 136 K HN 0.270 nan 8.250 nan 0.000 0.442 137 A N 0.874 123.735 122.820 0.069 0.000 1.902 137 A HA -0.131 4.190 4.320 0.002 0.000 0.217 137 A C 2.045 179.490 177.584 -0.231 0.000 1.181 137 A CA 1.212 53.144 52.037 -0.174 0.000 0.623 137 A CB -0.689 18.079 19.000 -0.386 0.000 0.818 137 A HN 0.154 nan 8.150 nan 0.000 0.443 138 F N -0.037 119.790 119.950 -0.205 0.000 2.171 138 F HA -0.168 4.360 4.527 0.001 0.000 0.300 138 F C 2.592 178.382 175.800 -0.016 0.000 1.090 138 F CA 1.693 59.503 58.000 -0.317 0.000 1.293 138 F CB -0.527 38.158 39.000 -0.524 0.000 1.013 138 F HN 0.359 nan 8.300 nan 0.000 0.486 139 Q N 0.206 120.129 119.800 0.204 0.000 2.226 139 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 139 Q C 2.219 178.289 176.000 0.117 0.000 0.975 139 Q CA 1.277 57.189 55.803 0.182 0.000 0.866 139 Q CB -0.101 28.697 28.738 0.099 0.000 0.915 139 Q HN 0.283 nan 8.270 nan 0.000 0.440 140 V N -0.200 119.718 119.914 0.007 0.000 2.287 140 V HA -0.281 3.840 4.120 0.002 0.000 0.248 140 V C 1.538 177.535 176.094 -0.161 0.000 1.053 140 V CA 2.154 64.368 62.300 -0.143 0.000 1.027 140 V CB -0.600 30.998 31.823 -0.374 0.000 0.646 140 V HN 0.526 nan 8.190 nan 0.000 0.447 141 W N 0.229 121.606 121.300 0.129 0.000 2.453 141 W HA -0.084 4.576 4.660 0.001 0.000 0.289 141 W C 2.861 179.514 176.519 0.224 0.000 1.215 141 W CA 0.985 58.430 57.345 0.166 0.000 1.297 141 W CB -0.627 28.922 29.460 0.147 0.000 1.113 141 W HN 0.300 nan 8.180 nan 0.000 0.551 142 S N 0.339 116.351 115.700 0.521 0.000 2.423 142 S HA -0.194 4.277 4.470 0.002 0.000 0.231 142 S C 1.555 176.251 174.600 0.161 0.000 1.014 142 S CA 1.290 59.668 58.200 0.296 0.000 0.965 142 S CB -0.712 62.653 63.200 0.275 0.000 0.785 142 S HN 0.202 nan 8.310 nan 0.000 0.495 143 N N 1.793 120.584 118.700 0.151 0.000 2.272 143 N HA -0.057 4.684 4.740 0.002 0.000 0.185 143 N C 1.328 176.887 175.510 0.081 0.000 1.014 143 N CA 1.534 54.637 53.050 0.088 0.000 0.870 143 N CB -0.229 38.292 38.487 0.057 0.000 0.975 143 N HN 0.697 nan 8.380 nan 0.000 0.433 144 V N -3.463 116.522 119.914 0.119 0.000 3.078 144 V HA 0.429 4.550 4.120 0.002 0.000 0.344 144 V C 0.163 176.333 176.094 0.128 0.000 1.409 144 V CA -0.075 62.292 62.300 0.113 0.000 1.146 144 V CB -0.014 31.878 31.823 0.114 0.000 1.126 144 V HN 0.166 nan 8.190 nan 0.000 0.513 145 T N -3.275 111.338 114.554 0.099 0.000 2.754 145 T HA 0.612 4.963 4.350 0.002 0.000 0.296 145 T C -2.962 171.704 174.700 -0.056 0.000 1.205 145 T CA -0.867 61.257 62.100 0.041 0.000 1.009 145 T CB 1.869 70.764 68.868 0.045 0.000 1.368 145 T HN -0.010 nan 8.240 nan 0.000 0.509 146 P HA 0.344 nan 4.420 nan 0.000 0.254 146 P C -0.097 176.996 177.300 -0.344 0.000 1.494 146 P CA -0.312 62.645 63.100 -0.238 0.000 0.961 146 P CB -0.108 31.394 31.700 -0.330 0.000 1.493 147 L N 0.663 121.666 121.223 -0.367 0.000 2.395 147 L HA 0.303 4.644 4.340 0.002 0.000 0.269 147 L C 0.836 177.322 176.870 -0.640 0.000 1.133 147 L CA -0.120 54.387 54.840 -0.554 0.000 0.812 147 L CB 0.546 42.189 42.059 -0.694 0.000 1.125 147 L HN -0.211 nan 8.230 nan 0.000 0.452 148 K N 3.136 123.066 120.400 -0.783 0.000 2.378 148 K HA 0.533 4.854 4.320 0.002 0.000 0.252 148 K C -1.307 174.708 176.600 -0.975 0.000 0.931 148 K CA -0.455 55.437 56.287 -0.657 0.000 0.794 148 K CB 2.150 34.473 32.500 -0.295 0.000 1.181 148 K HN 0.171 nan 8.250 nan 0.000 0.425 149 F N 0.415 120.183 119.950 -0.303 0.000 2.477 149 F HA 0.358 4.886 4.527 0.002 0.000 0.335 149 F C 0.209 175.823 175.800 -0.311 0.000 1.130 149 F CA -0.589 57.169 58.000 -0.402 0.000 0.948 149 F CB 2.047 40.749 39.000 -0.497 0.000 1.154 149 F HN 0.180 nan 8.300 nan 0.000 0.439 150 S N 2.600 118.137 115.700 -0.272 0.000 2.502 150 S HA 0.363 4.834 4.470 0.002 0.000 0.304 150 S C -0.585 173.631 174.600 -0.641 0.000 1.097 150 S CA -1.024 56.974 58.200 -0.336 0.000 1.045 150 S CB 1.702 64.694 63.200 -0.346 0.000 1.019 150 S HN 0.539 nan 8.310 nan 0.000 0.481 151 K N 3.941 123.898 120.400 -0.738 0.000 2.339 151 K HA 0.406 4.727 4.320 0.002 0.000 0.286 151 K C -0.357 175.987 176.600 -0.427 0.000 1.050 151 K CA -0.255 55.460 56.287 -0.953 0.000 0.956 151 K CB 0.120 32.285 32.500 -0.557 0.000 0.990 151 K HN 0.718 nan 8.250 nan 0.000 0.475 152 I N 0.983 121.344 120.570 -0.349 0.000 2.846 152 I HA 0.393 4.564 4.170 0.002 0.000 0.307 152 I C -0.256 175.806 176.117 -0.091 0.000 1.053 152 I CA -1.001 60.204 61.300 -0.158 0.000 1.050 152 I CB 2.140 40.074 38.000 -0.110 0.000 1.239 152 I HN 0.498 nan 8.210 nan 0.000 0.439 153 N N 1.513 120.191 118.700 -0.037 0.000 2.227 153 N HA 0.111 4.852 4.740 0.002 0.000 0.196 153 N C 0.041 175.560 175.510 0.014 0.000 1.142 153 N CA 0.440 53.491 53.050 0.002 0.000 0.887 153 N CB 0.969 39.466 38.487 0.017 0.000 1.022 153 N HN 0.906 nan 8.380 nan 0.000 0.500 154 T N -3.022 111.536 114.554 0.006 0.000 2.883 154 T HA 0.728 5.079 4.350 0.002 0.000 0.296 154 T C 0.337 175.044 174.700 0.012 0.000 1.117 154 T CA -0.252 61.857 62.100 0.014 0.000 1.006 154 T CB 2.640 71.516 68.868 0.014 0.000 1.191 154 T HN 0.243 nan 8.240 nan 0.000 0.508 155 G N 0.968 109.779 108.800 0.018 0.000 2.796 155 G HA2 0.084 4.045 3.960 0.002 0.000 0.571 155 G HA3 0.084 4.045 3.960 0.002 0.000 0.571 155 G C -0.595 174.321 174.900 0.027 0.000 1.370 155 G CA -0.606 44.506 45.100 0.020 0.000 0.856 155 G HN 0.887 nan 8.290 nan 0.000 0.538 156 M N 0.971 120.591 119.600 0.032 0.000 2.146 156 M HA 0.592 5.073 4.480 0.002 0.000 0.357 156 M C 0.844 177.169 176.300 0.041 0.000 1.261 156 M CA -0.198 55.128 55.300 0.044 0.000 1.106 156 M CB 0.611 33.242 32.600 0.052 0.000 1.612 156 M HN 1.327 nan 8.290 nan 0.000 0.470 157 A N 3.072 125.921 122.820 0.048 0.000 2.282 157 A HA 0.424 4.745 4.320 0.002 0.000 0.319 157 A C 0.724 178.345 177.584 0.061 0.000 1.121 157 A CA -0.601 51.456 52.037 0.033 0.000 0.836 157 A CB 0.582 19.605 19.000 0.037 0.000 1.146 157 A HN 0.822 nan 8.150 nan 0.000 0.494 158 D N 0.122 120.523 120.400 0.000 0.000 2.117 158 D HA -0.043 4.598 4.640 0.002 0.000 0.197 158 D C 0.249 176.645 176.300 0.160 0.000 0.987 158 D CA 1.700 55.700 54.000 -0.001 0.000 0.829 158 D CB -0.019 40.488 40.800 -0.488 0.000 0.961 158 D HN 0.502 nan 8.370 nan 0.000 0.460 159 I N 1.277 121.922 120.570 0.125 0.000 2.382 159 I HA 0.188 4.359 4.170 0.002 0.000 0.286 159 I C -0.784 175.480 176.117 0.245 0.000 1.002 159 I CA -0.891 60.553 61.300 0.241 0.000 1.135 159 I CB 2.229 40.400 38.000 0.285 0.000 1.288 159 I HN -0.187 nan 8.210 nan 0.000 0.448 160 L N 8.194 129.555 121.223 0.230 0.000 2.295 160 L HA 0.539 4.880 4.340 0.002 0.000 0.285 160 L C -0.555 176.455 176.870 0.234 0.000 1.035 160 L CA -0.332 54.636 54.840 0.213 0.000 0.806 160 L CB 1.658 43.828 42.059 0.185 0.000 1.214 160 L HN 0.279 nan 8.230 nan 0.000 0.426 161 V N 5.861 125.894 119.914 0.198 0.000 2.394 161 V HA 0.609 4.730 4.120 0.002 0.000 0.282 161 V C -0.417 175.727 176.094 0.084 0.000 1.031 161 V CA -0.504 61.889 62.300 0.155 0.000 0.881 161 V CB 1.621 33.481 31.823 0.062 0.000 0.982 161 V HN 0.553 nan 8.190 nan 0.000 0.451 162 V N 5.041 125.003 119.914 0.080 0.000 2.760 162 V HA 0.521 4.642 4.120 0.002 0.000 0.309 162 V C -1.030 174.964 176.094 -0.168 0.000 1.077 162 V CA -0.661 61.642 62.300 0.005 0.000 0.910 162 V CB 2.047 33.860 31.823 -0.017 0.000 1.008 162 V HN 0.648 nan 8.190 nan 0.000 0.424 163 F N 2.922 122.873 119.950 0.001 0.000 2.404 163 F HA 0.844 5.372 4.527 0.002 0.000 0.354 163 F C 0.501 176.297 175.800 -0.007 0.000 1.122 163 F CA -0.188 57.810 58.000 -0.003 0.000 1.080 163 F CB 1.806 40.765 39.000 -0.068 0.000 1.131 163 F HN 0.666 nan 8.300 nan 0.000 0.471 164 A N 4.107 126.996 122.820 0.116 0.000 2.594 164 A HA 0.873 5.194 4.320 0.002 0.000 0.295 164 A C -1.054 176.614 177.584 0.140 0.000 1.071 164 A CA -1.110 50.959 52.037 0.054 0.000 0.685 164 A CB 1.799 20.701 19.000 -0.163 0.000 1.285 164 A HN 0.821 nan 8.150 nan 0.000 0.405 165 R N 0.694 121.295 120.500 0.168 0.000 2.828 165 R HA 0.825 5.166 4.340 0.002 0.000 0.264 165 R C 0.728 177.206 176.300 0.297 0.000 1.022 165 R CA -0.044 56.194 56.100 0.229 0.000 1.021 165 R CB 0.808 31.196 30.300 0.147 0.000 1.163 165 R HN 2.325 nan 8.270 nan 0.000 0.494 166 G N 0.858 109.856 108.800 0.330 0.000 2.652 166 G HA2 -0.319 3.642 3.960 0.002 0.000 0.318 166 G HA3 -0.319 3.642 3.960 0.002 0.000 0.318 166 G C -0.135 174.954 174.900 0.316 0.000 1.295 166 G CA 0.256 45.523 45.100 0.278 0.000 0.999 166 G HN 1.079 nan 8.290 nan 0.000 0.548 167 A N 1.202 124.125 122.820 0.172 0.000 2.354 167 A HA 0.612 4.933 4.320 0.002 0.000 0.281 167 A C 0.663 178.293 177.584 0.078 0.000 1.174 167 A CA 0.792 52.860 52.037 0.051 0.000 0.828 167 A CB -0.064 18.928 19.000 -0.013 0.000 1.099 167 A HN 1.621 nan 8.150 nan 0.000 0.516 168 H N 2.006 121.043 119.070 -0.056 0.000 2.665 168 H HA 0.378 4.935 4.556 0.002 0.000 0.248 168 H C 0.755 176.020 175.328 -0.105 0.000 1.175 168 H CA 0.153 56.165 56.048 -0.060 0.000 0.952 168 H CB -0.332 29.407 29.762 -0.040 0.000 1.883 168 H HN 1.402 nan 8.280 nan 0.000 0.623 169 G N 2.621 111.229 108.800 -0.321 0.000 2.157 169 G HA2 -0.306 3.655 3.960 0.002 0.000 0.248 169 G HA3 -0.306 3.655 3.960 0.002 0.000 0.248 169 G C 0.237 174.848 174.900 -0.482 0.000 0.979 169 G CA 0.452 45.338 45.100 -0.357 0.000 0.650 169 G HN 0.603 nan 8.290 nan 0.000 0.529 170 D N -0.985 119.125 120.400 -0.483 0.000 2.535 170 D HA 0.384 5.025 4.640 0.002 0.000 0.229 170 D C 1.080 177.359 176.300 -0.035 0.000 1.238 170 D CA -0.608 53.262 54.000 -0.217 0.000 0.824 170 D CB -0.723 40.147 40.800 0.116 0.000 1.045 170 D HN 0.691 nan 8.370 nan 0.000 0.500 171 F N -0.512 119.379 119.950 -0.097 0.000 2.871 171 F HA -0.230 4.298 4.527 0.002 0.000 0.326 171 F C -0.258 175.297 175.800 -0.408 0.000 0.675 171 F CA 0.549 58.431 58.000 -0.197 0.000 1.188 171 F CB -2.500 36.390 39.000 -0.184 0.000 1.567 171 F HN 0.259 nan 8.300 nan 0.000 0.325 172 H N -0.516 118.488 119.070 -0.111 0.000 2.380 172 H HA 0.690 5.247 4.556 0.002 0.000 0.231 172 H C 0.282 175.518 175.328 -0.154 0.000 1.415 172 H CA -0.172 55.803 56.048 -0.121 0.000 1.433 172 H CB 0.465 30.074 29.762 -0.255 0.000 1.544 172 H HN 0.345 nan 8.280 nan 0.000 0.503 173 A N 1.619 124.406 122.820 -0.056 0.000 2.498 173 A HA 0.247 4.568 4.320 0.002 0.000 0.239 173 A C -0.250 177.419 177.584 0.140 0.000 1.068 173 A CA -0.020 52.014 52.037 -0.004 0.000 0.766 173 A CB -0.046 18.968 19.000 0.022 0.000 1.003 173 A HN 0.395 nan 8.150 nan 0.000 0.497 174 F N 0.527 120.668 119.950 0.318 0.000 2.390 174 F HA 0.290 4.818 4.527 0.002 0.000 0.307 174 F C 1.221 177.101 175.800 0.134 0.000 1.227 174 F CA 0.144 58.268 58.000 0.208 0.000 1.179 174 F CB 0.729 39.816 39.000 0.145 0.000 1.280 174 F HN 0.668 nan 8.300 nan 0.000 0.548 175 D N -1.095 119.510 120.400 0.342 0.000 2.650 175 D HA 0.383 5.024 4.640 0.002 0.000 0.265 175 D C 0.551 176.921 176.300 0.117 0.000 1.339 175 D CA 0.190 54.302 54.000 0.187 0.000 0.816 175 D CB -0.001 40.894 40.800 0.158 0.000 1.091 175 D HN 0.781 nan 8.370 nan 0.000 0.483 176 G N 0.937 109.802 108.800 0.109 0.000 2.741 176 G HA2 -0.257 3.704 3.960 0.002 0.000 0.222 176 G HA3 -0.257 3.704 3.960 0.002 0.000 0.222 176 G C -0.463 174.438 174.900 0.002 0.000 1.364 176 G CA -0.517 44.613 45.100 0.051 0.000 0.866 176 G HN 0.495 nan 8.290 nan 0.000 0.555 177 K N 0.929 121.317 120.400 -0.019 0.000 2.451 177 K HA 0.468 4.789 4.320 0.002 0.000 0.280 177 K C 1.198 177.758 176.600 -0.066 0.000 1.020 177 K CA 1.298 57.549 56.287 -0.060 0.000 1.008 177 K CB -0.245 32.223 32.500 -0.053 0.000 0.917 177 K HN 2.550 nan 8.250 nan 0.000 0.478 178 G N 2.620 111.355 108.800 -0.108 0.000 2.681 178 G HA2 0.014 3.975 3.960 0.002 0.000 0.220 178 G HA3 0.014 3.975 3.960 0.002 0.000 0.220 178 G C 0.468 175.335 174.900 -0.056 0.000 1.353 178 G CA -0.362 44.680 45.100 -0.097 0.000 0.872 178 G HN 1.384 nan 8.290 nan 0.000 0.557 179 G N -0.840 107.940 108.800 -0.033 0.000 2.596 179 G HA2 -0.062 3.899 3.960 0.002 0.000 0.295 179 G HA3 -0.062 3.899 3.960 0.002 0.000 0.295 179 G C 0.644 175.551 174.900 0.010 0.000 1.240 179 G CA 0.732 45.834 45.100 0.003 0.000 0.985 179 G HN 1.833 nan 8.290 nan 0.000 0.555 180 I N 1.976 122.585 120.570 0.065 0.000 2.668 180 I HA 0.094 4.265 4.170 0.002 0.000 0.285 180 I C 1.720 177.842 176.117 0.008 0.000 1.168 180 I CA 0.143 61.504 61.300 0.101 0.000 1.424 180 I CB 0.558 38.706 38.000 0.245 0.000 1.377 180 I HN 0.422 nan 8.210 nan 0.000 0.560 181 L N 6.485 127.701 121.223 -0.012 0.000 2.354 181 L HA 0.417 4.758 4.340 0.002 0.000 0.212 181 L C 0.835 177.661 176.870 -0.073 0.000 1.091 181 L CA 0.182 54.993 54.840 -0.049 0.000 0.828 181 L CB -0.227 41.868 42.059 0.061 0.000 0.973 181 L HN 0.800 nan 8.230 nan 0.000 0.461 182 A N -0.933 121.849 122.820 -0.063 0.000 2.544 182 A HA 0.604 4.925 4.320 0.002 0.000 0.291 182 A C -1.479 176.094 177.584 -0.019 0.000 1.055 182 A CA -0.613 51.312 52.037 -0.188 0.000 0.651 182 A CB 0.893 19.695 19.000 -0.330 0.000 1.296 182 A HN 0.309 nan 8.150 nan 0.000 0.431 183 H N -1.377 117.704 119.070 0.017 0.000 2.981 183 H HA 0.863 5.420 4.556 0.002 0.000 0.327 183 H C -0.800 174.312 175.328 -0.360 0.000 1.342 183 H CA -0.694 55.264 56.048 -0.151 0.000 1.123 183 H CB 1.458 31.103 29.762 -0.196 0.000 1.851 183 H HN 1.931 nan 8.280 nan 0.000 0.531 184 A N 1.298 123.946 122.820 -0.287 0.000 2.547 184 A HA 0.545 4.866 4.320 0.002 0.000 0.297 184 A C -1.883 175.364 177.584 -0.562 0.000 1.056 184 A CA -0.762 51.070 52.037 -0.341 0.000 0.688 184 A CB 1.374 20.301 19.000 -0.122 0.000 1.282 184 A HN 0.402 nan 8.150 nan 0.000 0.400 185 F N 1.235 121.053 119.950 -0.221 0.000 2.375 185 F HA 0.540 5.068 4.527 0.001 0.000 0.333 185 F C 1.428 177.149 175.800 -0.132 0.000 1.104 185 F CA 0.571 58.449 58.000 -0.203 0.000 1.149 185 F CB 1.319 40.212 39.000 -0.180 0.000 1.190 185 F HN 0.740 nan 8.300 nan 0.000 0.533 186 G N 1.545 110.336 108.800 -0.014 0.000 2.599 186 G HA2 0.409 4.370 3.960 0.002 0.000 0.264 186 G HA3 0.409 4.370 3.960 0.002 0.000 0.264 186 G C -2.760 172.043 174.900 -0.163 0.000 1.200 186 G CA -1.510 43.545 45.100 -0.076 0.000 0.896 186 G HN 0.335 nan 8.290 nan 0.000 0.536 187 P HA 0.312 nan 4.420 nan 0.000 0.263 187 P C 0.522 177.477 177.300 -0.576 0.000 1.175 187 P CA 0.966 63.531 63.100 -0.892 0.000 0.761 187 P CB 0.906 31.926 31.700 -1.133 0.000 0.794 188 G N 0.752 109.194 108.800 -0.596 0.000 2.315 188 G HA2 0.431 4.392 3.960 0.002 0.000 0.294 188 G HA3 0.431 4.392 3.960 0.002 0.000 0.294 188 G C -1.087 173.738 174.900 -0.126 0.000 1.300 188 G CA -0.333 44.605 45.100 -0.270 0.000 0.843 188 G HN 0.546 nan 8.290 nan 0.000 0.527 189 S N -1.024 114.652 115.700 -0.040 0.000 2.722 189 S HA 0.886 5.357 4.470 0.002 0.000 0.292 189 S C 1.212 175.820 174.600 0.014 0.000 1.135 189 S CA 0.710 58.931 58.200 0.035 0.000 1.003 189 S CB 1.294 64.514 63.200 0.034 0.000 1.067 189 S HN 2.855 nan 8.310 nan 0.000 0.546 190 G N 1.158 109.979 108.800 0.035 0.000 2.543 190 G HA2 -0.308 3.653 3.960 0.002 0.000 0.286 190 G HA3 -0.308 3.653 3.960 0.002 0.000 0.286 190 G C 0.613 175.510 174.900 -0.004 0.000 1.153 190 G CA 0.264 45.367 45.100 0.006 0.000 0.968 190 G HN 1.201 nan 8.290 nan 0.000 0.544 191 I N 3.400 123.912 120.570 -0.097 0.000 3.001 191 I HA 0.237 4.408 4.170 0.002 0.000 0.268 191 I C 1.923 177.940 176.117 -0.166 0.000 1.267 191 I CA 1.033 62.212 61.300 -0.201 0.000 1.472 191 I CB -0.795 36.910 38.000 -0.492 0.000 1.089 191 I HN 0.734 nan 8.210 nan 0.000 0.468 192 G N 0.181 108.935 108.800 -0.076 0.000 2.321 192 G HA2 0.289 4.250 3.960 0.002 0.000 0.237 192 G HA3 0.289 4.250 3.960 0.002 0.000 0.237 192 G C 1.023 176.020 174.900 0.162 0.000 1.282 192 G CA 0.270 45.372 45.100 0.003 0.000 0.886 192 G HN 0.627 nan 8.290 nan 0.000 0.528 193 G N 2.150 111.082 108.800 0.220 0.000 2.284 193 G HA2 -0.273 3.688 3.960 0.002 0.000 0.247 193 G HA3 -0.273 3.688 3.960 0.002 0.000 0.247 193 G C 0.311 175.395 174.900 0.308 0.000 1.012 193 G CA 0.391 45.737 45.100 0.411 0.000 0.618 193 G HN 0.829 nan 8.290 nan 0.000 0.521 194 D N 1.324 121.872 120.400 0.246 0.000 2.423 194 D HA 0.543 5.184 4.640 0.002 0.000 0.238 194 D C 0.533 176.874 176.300 0.069 0.000 1.142 194 D CA 1.274 55.385 54.000 0.186 0.000 0.884 194 D CB 1.202 42.102 40.800 0.167 0.000 1.199 194 D HN 0.967 nan 8.370 nan 0.000 0.438 195 A N 2.584 125.432 122.820 0.047 0.000 2.335 195 A HA 0.480 4.801 4.320 0.002 0.000 0.304 195 A C -1.038 176.523 177.584 -0.039 0.000 1.118 195 A CA -0.665 51.306 52.037 -0.110 0.000 0.757 195 A CB 0.650 19.605 19.000 -0.075 0.000 1.188 195 A HN 0.675 nan 8.150 nan 0.000 0.460 196 H N 0.966 119.903 119.070 -0.222 0.000 2.466 196 H HA 0.537 5.094 4.556 0.002 0.000 0.338 196 H C -1.514 173.510 175.328 -0.508 0.000 1.091 196 H CA -0.483 55.469 56.048 -0.160 0.000 1.207 196 H CB 1.754 31.602 29.762 0.144 0.000 1.466 196 H HN 0.589 nan 8.280 nan 0.000 0.493 197 F N 1.258 121.028 119.950 -0.300 0.000 2.444 197 F HA 0.086 4.614 4.527 0.002 0.000 0.342 197 F C 0.411 176.010 175.800 -0.335 0.000 1.121 197 F CA -1.001 56.696 58.000 -0.505 0.000 0.997 197 F CB 1.183 39.420 39.000 -1.272 0.000 1.130 197 F HN 0.525 nan 8.300 nan 0.000 0.454 198 D N 2.895 123.021 120.400 -0.456 0.000 2.363 198 D HA -0.048 4.593 4.640 0.002 0.000 0.263 198 D C 1.130 177.522 176.300 0.153 0.000 1.258 198 D CA 0.407 54.002 54.000 -0.675 0.000 0.907 198 D CB 0.865 41.053 40.800 -1.021 0.000 1.107 198 D HN 0.583 nan 8.370 nan 0.000 0.495 199 E N 2.554 122.873 120.200 0.199 0.000 2.265 199 E HA -0.150 4.201 4.350 0.002 0.000 0.196 199 E C 0.738 177.413 176.600 0.125 0.000 0.996 199 E CA 0.936 57.514 56.400 0.297 0.000 0.832 199 E CB 0.137 29.965 29.700 0.213 0.000 0.756 199 E HN 0.439 nan 8.360 nan 0.000 0.491 200 D N 0.585 121.008 120.400 0.038 0.000 2.371 200 D HA -0.068 4.573 4.640 0.002 0.000 0.221 200 D C 0.057 176.299 176.300 -0.098 0.000 0.986 200 D CA 0.518 54.510 54.000 -0.013 0.000 0.899 200 D CB 0.072 40.872 40.800 0.000 0.000 0.902 200 D HN 0.245 nan 8.370 nan 0.000 0.530 201 E N -0.214 119.856 120.200 -0.215 0.000 2.312 201 E HA 0.171 4.522 4.350 0.002 0.000 0.259 201 E C -0.442 175.884 176.600 -0.457 0.000 1.122 201 E CA -0.642 55.490 56.400 -0.446 0.000 0.922 201 E CB 0.679 29.826 29.700 -0.921 0.000 1.109 201 E HN -0.022 nan 8.360 nan 0.000 0.442 202 F N 1.364 120.999 119.950 -0.525 0.000 2.291 202 F HA 0.242 4.770 4.527 0.002 0.000 0.368 202 F C -0.645 174.925 175.800 -0.382 0.000 1.085 202 F CA -0.838 56.962 58.000 -0.332 0.000 1.165 202 F CB 0.323 39.208 39.000 -0.192 0.000 1.429 202 F HN 0.305 nan 8.300 nan 0.000 0.503 203 W N 4.626 125.885 121.300 -0.068 0.000 2.251 203 W HA 0.327 4.989 4.660 0.002 0.000 0.327 203 W C 0.351 176.915 176.519 0.075 0.000 1.361 203 W CA -0.240 57.120 57.345 0.025 0.000 1.234 203 W CB 0.626 30.077 29.460 -0.015 0.000 1.212 203 W HN 0.447 nan 8.180 nan 0.000 0.557 204 T N -1.300 113.476 114.554 0.370 0.000 2.906 204 T HA 0.336 4.687 4.350 0.002 0.000 0.295 204 T C 0.530 175.364 174.700 0.224 0.000 1.075 204 T CA -0.837 61.435 62.100 0.286 0.000 1.005 204 T CB 1.780 70.807 68.868 0.264 0.000 1.136 204 T HN 0.280 nan 8.240 nan 0.000 0.498 205 T N 0.615 115.228 114.554 0.097 0.000 2.857 205 T HA 0.027 4.378 4.350 0.002 0.000 0.266 205 T C 0.733 175.317 174.700 -0.192 0.000 1.048 205 T CA 1.169 63.211 62.100 -0.097 0.000 1.139 205 T CB -0.303 68.383 68.868 -0.303 0.000 0.874 205 T HN 0.611 nan 8.240 nan 0.000 0.455 206 H N -0.107 119.092 119.070 0.216 0.000 3.811 206 H HA 0.348 4.905 4.556 0.002 0.000 0.294 206 H C 2.086 177.510 175.328 0.160 0.000 1.558 206 H CA 0.426 56.615 56.048 0.236 0.000 1.457 206 H CB -0.203 29.643 29.762 0.140 0.000 0.762 206 H HN 0.202 nan 8.280 nan 0.000 0.758 207 S N -0.104 115.601 115.700 0.008 0.000 2.501 207 S HA 0.011 4.482 4.470 0.002 0.000 0.220 207 S C 2.039 176.480 174.600 -0.264 0.000 0.997 207 S CA 0.560 58.395 58.200 -0.607 0.000 0.919 207 S CB -0.529 62.169 63.200 -0.837 0.000 0.778 207 S HN 0.639 nan 8.310 nan 0.000 0.523 208 G N 1.573 110.321 108.800 -0.087 0.000 2.476 208 G HA2 0.249 4.210 3.960 0.002 0.000 0.218 208 G HA3 0.249 4.210 3.960 0.002 0.000 0.218 208 G C 0.802 175.637 174.900 -0.107 0.000 1.164 208 G CA 0.817 45.860 45.100 -0.094 0.000 0.768 208 G HN 0.763 nan 8.290 nan 0.000 0.560 209 G N -1.359 107.424 108.800 -0.027 0.000 3.407 209 G HA2 0.447 4.408 3.960 0.002 0.000 0.187 209 G HA3 0.447 4.408 3.960 0.002 0.000 0.187 209 G C -0.728 174.119 174.900 -0.087 0.000 1.262 209 G CA 0.217 45.283 45.100 -0.055 0.000 0.808 209 G HN 0.133 nan 8.290 nan 0.000 0.687 210 T N 2.033 116.497 114.554 -0.151 0.000 2.738 210 T HA 0.270 4.621 4.350 0.002 0.000 0.298 210 T C 0.162 175.028 174.700 0.277 0.000 0.962 210 T CA -0.400 61.594 62.100 -0.177 0.000 0.972 210 T CB 0.509 69.010 68.868 -0.611 0.000 0.928 210 T HN 0.400 nan 8.240 nan 0.000 0.474 211 N N 3.446 122.480 118.700 0.557 0.000 2.434 211 N HA -0.036 4.705 4.740 0.002 0.000 0.268 211 N C 1.028 176.875 175.510 0.561 0.000 1.256 211 N CA -0.317 53.069 53.050 0.559 0.000 0.914 211 N CB 0.562 39.418 38.487 0.615 0.000 1.088 211 N HN 0.439 nan 8.380 nan 0.000 0.478 212 L N 7.069 128.601 121.223 0.514 0.000 2.017 212 L HA -0.093 4.248 4.340 0.002 0.000 0.208 212 L C 1.916 178.868 176.870 0.136 0.000 1.073 212 L CA 1.661 56.700 54.840 0.331 0.000 0.745 212 L CB -1.047 41.104 42.059 0.152 0.000 0.894 212 L HN 0.653 nan 8.230 nan 0.000 0.432 213 F N 0.063 120.018 119.950 0.008 0.000 2.063 213 F HA -0.288 4.240 4.527 0.002 0.000 0.298 213 F C 2.009 177.705 175.800 -0.173 0.000 1.109 213 F CA 2.287 60.213 58.000 -0.124 0.000 1.212 213 F CB -0.697 38.219 39.000 -0.141 0.000 0.973 213 F HN 0.106 nan 8.300 nan 0.000 0.480 214 L N -0.547 120.395 121.223 -0.469 0.000 2.056 214 L HA -0.190 4.151 4.340 0.002 0.000 0.207 214 L C 2.375 179.075 176.870 -0.284 0.000 1.078 214 L CA 1.746 56.203 54.840 -0.637 0.000 0.749 214 L CB -1.260 40.563 42.059 -0.393 0.000 0.901 214 L HN 0.146 nan 8.230 nan 0.000 0.433 215 T N 0.023 114.601 114.554 0.039 0.000 2.788 215 T HA -0.167 4.184 4.350 0.002 0.000 0.268 215 T C 2.042 176.844 174.700 0.171 0.000 1.044 215 T CA 1.282 63.511 62.100 0.214 0.000 1.139 215 T CB -0.271 68.919 68.868 0.537 0.000 0.867 215 T HN 0.433 nan 8.240 nan 0.000 0.454 216 A N 1.068 123.938 122.820 0.084 0.000 1.933 216 A HA -0.051 4.270 4.320 0.002 0.000 0.218 216 A C 2.586 180.065 177.584 -0.174 0.000 1.175 216 A CA 1.302 53.342 52.037 0.004 0.000 0.628 216 A CB -1.036 17.834 19.000 -0.216 0.000 0.814 216 A HN 0.358 nan 8.150 nan 0.000 0.444 217 V N -0.532 119.169 119.914 -0.354 0.000 2.332 217 V HA -0.314 3.807 4.120 0.002 0.000 0.248 217 V C 2.444 178.584 176.094 0.077 0.000 1.055 217 V CA 2.584 64.707 62.300 -0.295 0.000 1.038 217 V CB -0.998 30.378 31.823 -0.746 0.000 0.651 217 V HN 0.860 nan 8.190 nan 0.000 0.450 218 H N 0.216 119.253 119.070 -0.056 0.000 2.299 218 H HA -0.127 4.430 4.556 0.002 0.000 0.302 218 H C 2.355 177.650 175.328 -0.056 0.000 1.078 218 H CA 1.878 57.928 56.048 0.004 0.000 1.323 218 H CB 0.136 29.907 29.762 0.015 0.000 1.381 218 H HN 0.325 nan 8.280 nan 0.000 0.498 219 E N 0.631 120.889 120.200 0.097 0.000 2.058 219 E HA -0.161 4.190 4.350 0.002 0.000 0.194 219 E C 2.536 179.082 176.600 -0.089 0.000 0.997 219 E CA 1.260 57.669 56.400 0.016 0.000 0.801 219 E CB -0.379 29.224 29.700 -0.161 0.000 0.746 219 E HN 0.625 nan 8.360 nan 0.000 0.450 220 I N 0.944 121.423 120.570 -0.151 0.000 2.286 220 I HA -0.192 3.979 4.170 0.002 0.000 0.248 220 I C 2.466 178.364 176.117 -0.366 0.000 1.115 220 I CA 1.186 62.330 61.300 -0.260 0.000 1.392 220 I CB -0.717 37.005 38.000 -0.463 0.000 1.065 220 I HN 0.121 nan 8.210 nan 0.000 0.418 221 G N 0.594 109.151 108.800 -0.405 0.000 2.529 221 G HA2 -0.296 3.665 3.960 0.002 0.000 0.219 221 G HA3 -0.296 3.665 3.960 0.002 0.000 0.219 221 G C 1.511 176.108 174.900 -0.504 0.000 1.177 221 G CA 1.001 45.649 45.100 -0.753 0.000 0.773 221 G HN 0.364 nan 8.290 nan 0.000 0.573 222 H N 0.616 119.501 119.070 -0.308 0.000 2.319 222 H HA -0.030 4.527 4.556 0.002 0.000 0.299 222 H C 3.077 178.312 175.328 -0.155 0.000 1.092 222 H CA 1.440 57.342 56.048 -0.242 0.000 1.302 222 H CB -0.616 29.006 29.762 -0.233 0.000 1.373 222 H HN 0.289 nan 8.280 nan 0.000 0.497 223 S N 0.478 116.193 115.700 0.025 0.000 2.402 223 S HA -0.094 4.377 4.470 0.002 0.000 0.233 223 S C 2.178 176.939 174.600 0.269 0.000 1.030 223 S CA 0.782 59.068 58.200 0.143 0.000 1.003 223 S CB -0.169 63.129 63.200 0.163 0.000 0.813 223 S HN 0.298 nan 8.310 nan 0.000 0.477 224 L N -0.181 121.111 121.223 0.115 0.000 2.592 224 L HA 0.273 4.614 4.340 0.002 0.000 0.227 224 L C 1.587 178.569 176.870 0.187 0.000 1.127 224 L CA 0.434 55.421 54.840 0.246 0.000 0.884 224 L CB -0.159 41.896 42.059 -0.005 0.000 1.065 224 L HN 0.483 nan 8.230 nan 0.000 0.457 225 G N 0.251 109.059 108.800 0.013 0.000 2.154 225 G HA2 -0.188 3.773 3.960 0.002 0.000 0.186 225 G HA3 -0.188 3.773 3.960 0.002 0.000 0.186 225 G C 0.011 174.866 174.900 -0.076 0.000 1.000 225 G CA -0.549 44.526 45.100 -0.042 0.000 0.664 225 G HN 0.128 nan 8.290 nan 0.000 0.513 226 L N 0.592 121.737 121.223 -0.130 0.000 2.399 226 L HA 0.699 5.040 4.340 0.002 0.000 0.266 226 L C 1.367 178.170 176.870 -0.112 0.000 1.114 226 L CA -0.148 54.604 54.840 -0.145 0.000 0.804 226 L CB 1.247 43.168 42.059 -0.231 0.000 1.146 226 L HN 0.212 nan 8.230 nan 0.000 0.451 227 G N -0.670 108.075 108.800 -0.092 0.000 2.671 227 G HA2 0.376 4.337 3.960 0.002 0.000 0.275 227 G HA3 0.376 4.337 3.960 0.002 0.000 0.275 227 G C -0.718 174.129 174.900 -0.088 0.000 1.368 227 G CA -0.567 44.470 45.100 -0.105 0.000 1.044 227 G HN 0.627 nan 8.290 nan 0.000 0.543 228 H N -1.306 117.809 119.070 0.074 0.000 2.603 228 H HA 0.454 5.011 4.556 0.002 0.000 0.370 228 H C 0.288 175.660 175.328 0.073 0.000 1.225 228 H CA 0.261 56.352 56.048 0.071 0.000 1.410 228 H CB 1.316 31.128 29.762 0.083 0.000 1.495 228 H HN 0.415 nan 8.280 nan 0.000 0.602 229 S N -0.360 115.505 115.700 0.276 0.000 2.648 229 S HA 0.188 4.659 4.470 0.002 0.000 0.305 229 S C 0.736 175.515 174.600 0.298 0.000 1.094 229 S CA -0.361 57.983 58.200 0.241 0.000 0.983 229 S CB 1.072 64.421 63.200 0.249 0.000 1.101 229 S HN 0.716 nan 8.310 nan 0.000 0.514 230 S N 1.056 116.920 115.700 0.275 0.000 2.540 230 S HA 0.168 4.639 4.470 0.002 0.000 0.218 230 S C 0.037 174.856 174.600 0.366 0.000 0.977 230 S CA -0.250 58.152 58.200 0.336 0.000 0.918 230 S CB -0.176 63.137 63.200 0.188 0.000 0.806 230 S HN 0.699 nan 8.310 nan 0.000 0.496 231 D N 2.989 123.532 120.400 0.237 0.000 2.316 231 D HA 0.333 4.974 4.640 0.002 0.000 0.245 231 D C -1.925 174.190 176.300 -0.309 0.000 1.171 231 D CA -2.393 51.608 54.000 0.002 0.000 0.856 231 D CB 1.641 42.450 40.800 0.015 0.000 1.090 231 D HN -0.031 nan 8.370 nan 0.000 0.476 232 P HA -0.117 nan 4.420 nan 0.000 0.221 232 P C 0.803 177.778 177.300 -0.543 0.000 1.145 232 P CA 1.140 63.468 63.100 -1.286 0.000 0.795 232 P CB 0.274 31.485 31.700 -0.816 0.000 0.775 233 K N -0.778 119.450 120.400 -0.288 0.000 2.296 233 K HA 0.125 4.446 4.320 0.002 0.000 0.200 233 K C 1.018 177.569 176.600 -0.080 0.000 1.048 233 K CA 0.143 56.338 56.287 -0.154 0.000 0.966 233 K CB -0.172 32.256 32.500 -0.120 0.000 0.754 233 K HN 0.093 nan 8.250 nan 0.000 0.466 234 A N 1.096 123.900 122.820 -0.026 0.000 2.388 234 A HA 0.080 4.401 4.320 0.002 0.000 0.257 234 A C 1.153 178.842 177.584 0.174 0.000 1.095 234 A CA -0.223 51.862 52.037 0.081 0.000 0.791 234 A CB 1.004 20.086 19.000 0.137 0.000 1.029 234 A HN 0.039 nan 8.150 nan 0.000 0.489 235 V N 2.992 123.029 119.914 0.204 0.000 2.667 235 V HA -0.124 3.997 4.120 0.002 0.000 0.252 235 V C 1.651 177.980 176.094 0.393 0.000 1.065 235 V CA 1.752 64.225 62.300 0.288 0.000 1.083 235 V CB -0.461 31.547 31.823 0.308 0.000 0.692 235 V HN 0.805 nan 8.190 nan 0.000 0.468 236 M N -0.628 119.157 119.600 0.308 0.000 2.686 236 M HA 0.112 4.593 4.480 0.002 0.000 0.246 236 M C 0.654 177.208 176.300 0.423 0.000 1.096 236 M CA -0.268 55.171 55.300 0.230 0.000 1.076 236 M CB -1.420 31.232 32.600 0.086 0.000 1.504 236 M HN 0.350 nan 8.290 nan 0.000 0.524 237 F N 4.563 124.642 119.950 0.216 0.000 2.578 237 F HA 0.090 4.617 4.527 0.001 0.000 0.376 237 F C -1.383 174.463 175.800 0.077 0.000 1.085 237 F CA -1.753 56.317 58.000 0.117 0.000 1.260 237 F CB 0.590 39.628 39.000 0.064 0.000 1.095 237 F HN 0.019 nan 8.300 nan 0.000 0.573 238 P HA 0.052 nan 4.420 nan 0.000 0.249 238 P C -0.673 176.385 177.300 -0.402 0.000 1.593 238 P CA 0.193 62.963 63.100 -0.551 0.000 0.896 238 P CB -0.423 30.662 31.700 -1.025 0.000 1.581 239 T N -3.763 110.658 114.554 -0.222 0.000 2.906 239 T HA 0.353 4.704 4.350 0.002 0.000 0.295 239 T C -0.834 173.921 174.700 0.091 0.000 1.061 239 T CA -0.943 61.136 62.100 -0.036 0.000 1.000 239 T CB 1.343 70.242 68.868 0.051 0.000 1.103 239 T HN -0.082 nan 8.240 nan 0.000 0.486 240 Y N 3.054 123.353 120.300 -0.003 0.000 2.578 240 Y HA 0.426 4.977 4.550 0.002 0.000 0.339 240 Y C 0.459 176.412 175.900 0.089 0.000 1.231 240 Y CA 0.422 58.542 58.100 0.033 0.000 1.461 240 Y CB 0.555 39.031 38.460 0.027 0.000 1.323 240 Y HN 0.892 nan 8.280 nan 0.000 0.590 241 K N 5.354 125.435 120.400 -0.532 0.000 2.512 241 K HA 0.290 4.611 4.320 0.002 0.000 0.263 241 K C -2.474 173.776 176.600 -0.583 0.000 0.966 241 K CA -0.924 55.171 56.287 -0.319 0.000 0.851 241 K CB 1.848 34.291 32.500 -0.095 0.000 1.395 241 K HN 0.718 nan 8.250 nan 0.000 0.440 242 Y N 1.287 121.448 120.300 -0.232 0.000 2.364 242 Y HA 0.522 5.073 4.550 0.002 0.000 0.340 242 Y C -1.104 174.808 175.900 0.020 0.000 0.975 242 Y CA -0.513 57.531 58.100 -0.093 0.000 1.089 242 Y CB 1.624 40.164 38.460 0.133 0.000 1.192 242 Y HN 0.556 nan 8.280 nan 0.000 0.454 243 V N 2.028 121.389 119.914 -0.921 0.000 3.087 243 V HA 0.461 4.582 4.120 0.002 0.000 0.306 243 V C -0.958 174.706 176.094 -0.717 0.000 1.187 243 V CA -1.162 60.811 62.300 -0.544 0.000 0.999 243 V CB 1.766 33.512 31.823 -0.128 0.000 1.049 243 V HN 0.836 nan 8.190 nan 0.000 0.431 244 D N 1.353 121.581 120.400 -0.286 0.000 2.443 244 D HA 0.119 4.760 4.640 0.002 0.000 0.239 244 D C 1.132 177.423 176.300 -0.014 0.000 1.136 244 D CA 0.640 54.603 54.000 -0.062 0.000 0.879 244 D CB 1.156 41.997 40.800 0.068 0.000 1.195 244 D HN 0.737 nan 8.370 nan 0.000 0.443 245 I N 3.358 123.927 120.570 -0.002 0.000 2.264 245 I HA -0.300 3.871 4.170 0.002 0.000 0.248 245 I C 1.351 177.438 176.117 -0.050 0.000 1.111 245 I CA 1.169 62.394 61.300 -0.126 0.000 1.382 245 I CB -0.062 37.691 38.000 -0.412 0.000 1.060 245 I HN 0.494 nan 8.210 nan 0.000 0.418 246 N N 0.130 118.826 118.700 -0.007 0.000 2.381 246 N HA -0.126 4.615 4.740 0.002 0.000 0.182 246 N C 1.695 177.225 175.510 0.033 0.000 1.025 246 N CA 1.810 54.867 53.050 0.012 0.000 0.888 246 N CB -0.239 38.261 38.487 0.021 0.000 0.965 246 N HN 0.571 nan 8.380 nan 0.000 0.438 247 T N -2.778 111.805 114.554 0.048 0.000 3.044 247 T HA 0.085 4.436 4.350 0.002 0.000 0.250 247 T C 0.523 175.244 174.700 0.035 0.000 1.081 247 T CA -0.523 61.593 62.100 0.028 0.000 1.040 247 T CB -0.399 68.477 68.868 0.013 0.000 0.962 247 T HN 0.013 nan 8.240 nan 0.000 0.506 248 F N 3.892 123.832 119.950 -0.018 0.000 2.572 248 F HA 0.459 4.987 4.527 0.002 0.000 0.370 248 F C 0.152 175.938 175.800 -0.023 0.000 1.103 248 F CA -0.560 57.440 58.000 0.000 0.000 1.286 248 F CB 0.428 39.506 39.000 0.130 0.000 1.105 248 F HN -0.042 nan 8.300 nan 0.000 0.583 249 R N 7.043 126.809 120.500 -1.224 0.000 2.564 249 R HA 0.368 4.709 4.340 0.002 0.000 0.284 249 R C -1.171 174.467 176.300 -1.103 0.000 1.031 249 R CA -1.026 54.557 56.100 -0.861 0.000 0.904 249 R CB 1.445 31.496 30.300 -0.415 0.000 1.199 249 R HN 0.740 nan 8.270 nan 0.000 0.443 250 L N 1.886 122.703 121.223 -0.676 0.000 2.461 250 L HA 0.107 4.448 4.340 0.002 0.000 0.272 250 L C 1.201 177.910 176.870 -0.269 0.000 1.197 250 L CA 0.194 54.790 54.840 -0.407 0.000 0.836 250 L CB 0.492 42.398 42.059 -0.255 0.000 1.105 250 L HN 0.755 nan 8.230 nan 0.000 0.477 251 S N 1.550 117.154 115.700 -0.161 0.000 2.645 251 S HA 0.376 4.847 4.470 0.002 0.000 0.266 251 S C 1.001 175.577 174.600 -0.040 0.000 1.258 251 S CA -0.253 57.888 58.200 -0.098 0.000 0.990 251 S CB 1.515 64.679 63.200 -0.060 0.000 0.967 251 S HN 0.679 nan 8.310 nan 0.000 0.556 252 A N 0.356 123.160 122.820 -0.027 0.000 1.972 252 A HA -0.093 4.228 4.320 0.002 0.000 0.219 252 A C 1.762 179.365 177.584 0.031 0.000 1.169 252 A CA 1.977 54.014 52.037 0.001 0.000 0.635 252 A CB -1.376 17.622 19.000 -0.004 0.000 0.810 252 A HN 0.979 nan 8.150 nan 0.000 0.446 253 D N 0.000 120.422 120.400 0.036 0.000 2.097 253 D HA -0.162 4.479 4.640 0.002 0.000 0.195 253 D C 1.394 177.753 176.300 0.098 0.000 0.989 253 D CA 1.613 55.650 54.000 0.061 0.000 0.827 253 D CB -0.127 40.713 40.800 0.066 0.000 0.966 253 D HN 0.424 nan 8.370 nan 0.000 0.456 254 D N -0.155 120.318 120.400 0.122 0.000 2.104 254 D HA -0.145 4.496 4.640 0.002 0.000 0.194 254 D C 2.349 178.796 176.300 0.245 0.000 0.994 254 D CA 0.747 54.879 54.000 0.220 0.000 0.830 254 D CB -0.203 40.730 40.800 0.222 0.000 0.959 254 D HN 0.373 nan 8.370 nan 0.000 0.452 255 I N 0.789 121.451 120.570 0.154 0.000 2.142 255 I HA -0.262 3.909 4.170 0.002 0.000 0.240 255 I C 2.688 178.885 176.117 0.134 0.000 1.078 255 I CA 1.046 62.433 61.300 0.146 0.000 1.343 255 I CB -0.136 37.908 38.000 0.075 0.000 1.046 255 I HN -0.134 nan 8.210 nan 0.000 0.405 256 R N 0.536 121.093 120.500 0.095 0.000 2.113 256 R HA -0.194 4.147 4.340 0.002 0.000 0.244 256 R C 2.336 178.686 176.300 0.084 0.000 1.142 256 R CA 1.922 58.068 56.100 0.076 0.000 0.953 256 R CB -0.877 29.457 30.300 0.057 0.000 0.860 256 R HN 0.528 nan 8.270 nan 0.000 0.438 257 G N 0.445 109.303 108.800 0.097 0.000 2.414 257 G HA2 -0.260 3.701 3.960 0.002 0.000 0.215 257 G HA3 -0.260 3.701 3.960 0.002 0.000 0.215 257 G C 1.310 176.261 174.900 0.085 0.000 1.188 257 G CA 0.654 45.799 45.100 0.076 0.000 0.783 257 G HN 0.253 nan 8.290 nan 0.000 0.537 258 I N 0.554 121.211 120.570 0.145 0.000 2.394 258 I HA -0.071 4.100 4.170 0.002 0.000 0.251 258 I C 2.691 178.943 176.117 0.226 0.000 1.136 258 I CA 1.222 62.632 61.300 0.183 0.000 1.425 258 I CB -0.159 37.987 38.000 0.245 0.000 1.079 258 I HN 0.225 nan 8.210 nan 0.000 0.425 259 Q N -0.613 119.294 119.800 0.179 0.000 2.378 259 Q HA -0.093 4.248 4.340 0.002 0.000 0.205 259 Q C 2.172 178.227 176.000 0.092 0.000 0.954 259 Q CA 1.301 57.191 55.803 0.145 0.000 0.901 259 Q CB -0.092 28.716 28.738 0.117 0.000 0.981 259 Q HN 0.669 nan 8.270 nan 0.000 0.483 260 S N -0.437 115.300 115.700 0.062 0.000 2.496 260 S HA 0.034 4.505 4.470 0.002 0.000 0.224 260 S C 1.733 176.316 174.600 -0.029 0.000 0.996 260 S CA 0.253 58.465 58.200 0.020 0.000 0.927 260 S CB -0.005 63.203 63.200 0.013 0.000 0.774 260 S HN 0.265 nan 8.310 nan 0.000 0.524 261 L N -1.418 119.773 121.223 -0.053 0.000 2.253 261 L HA 0.268 4.609 4.340 0.002 0.000 0.205 261 L C 1.405 178.009 176.870 -0.444 0.000 1.078 261 L CA 0.874 55.550 54.840 -0.273 0.000 0.805 261 L CB -0.100 41.753 42.059 -0.344 0.000 0.963 261 L HN 0.322 nan 8.230 nan 0.000 0.459 262 Y N -0.781 119.552 120.300 0.056 0.000 2.563 262 Y HA 0.447 4.998 4.550 0.002 0.000 0.250 262 Y C 1.083 176.998 175.900 0.024 0.000 1.126 262 Y CA 0.045 58.179 58.100 0.057 0.000 1.231 262 Y CB 0.761 39.233 38.460 0.021 0.000 1.288 262 Y HN 0.108 nan 8.280 nan 0.000 0.537 263 G N 1.681 110.569 108.800 0.148 0.000 2.781 263 G HA2 -0.187 3.774 3.960 0.002 0.000 0.683 263 G HA3 -0.187 3.774 3.960 0.002 0.000 0.683 263 G C -0.820 174.134 174.900 0.091 0.000 1.390 263 G CA -0.480 44.680 45.100 0.101 0.000 0.850 263 G HN 0.242 nan 8.290 nan 0.000 0.557 264 D N 0.579 121.020 120.400 0.068 0.000 2.411 264 D HA 0.649 5.290 4.640 0.002 0.000 0.251 264 D C -1.524 174.798 176.300 0.037 0.000 1.201 264 D CA -1.073 52.962 54.000 0.059 0.000 0.996 264 D CB 0.203 41.034 40.800 0.052 0.000 1.101 264 D HN 0.473 nan 8.370 nan 0.000 0.504 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.110 63.100 0.017 0.000 0.800 265 P CB 0.000 31.715 31.700 0.025 0.000 0.726