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 2x6s_1_B DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFM DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSTPYHPXXX DATA SEQUENCE SKVERKNSDM KRLLTKLLVG RPTKWYDLLP VVQLAMNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYH 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 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P C 0.000 177.308 177.300 0.013 0.000 1.155 118 P CA 0.000 63.116 63.100 0.026 0.000 0.800 118 P CB 0.000 31.706 31.700 0.010 0.000 0.726 119 Q N 0.307 120.108 119.800 0.002 0.000 2.398 119 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 119 Q C 0.012 176.011 176.000 -0.002 0.000 0.932 119 Q CA 0.677 56.479 55.803 -0.002 0.000 0.916 119 Q CB 0.334 29.068 28.738 -0.007 0.000 1.024 119 Q HN 0.337 nan 8.270 nan 0.000 0.504 120 K N -1.039 119.362 120.400 0.001 0.000 2.556 120 K HA 0.494 4.814 4.320 -0.000 0.000 0.274 120 K C -3.180 173.424 176.600 0.008 0.000 0.966 120 K CA -2.247 54.044 56.287 0.006 0.000 0.865 120 K CB 1.431 33.941 32.500 0.016 0.000 1.444 120 K HN -0.310 nan 8.250 nan 0.000 0.433 121 P HA 0.151 nan 4.420 nan 0.000 0.268 121 P C -0.652 176.666 177.300 0.030 0.000 1.205 121 P CA 0.147 63.186 63.100 -0.102 0.000 0.771 121 P CB -0.121 31.445 31.700 -0.223 0.000 0.858 122 F N -1.156 118.855 119.950 0.102 0.000 2.656 122 F HA -0.283 4.244 4.527 -0.000 0.000 0.381 122 F C 1.513 177.117 175.800 -0.327 0.000 0.603 122 F CA 0.703 58.671 58.000 -0.054 0.000 1.335 122 F CB -1.741 37.259 39.000 -0.000 0.000 1.836 122 F HN 0.308 nan 8.300 nan 0.000 0.290 123 D N 0.936 121.301 120.400 -0.058 0.000 2.097 123 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 123 D C 1.014 177.173 176.300 -0.235 0.000 0.989 123 D CA 1.784 55.715 54.000 -0.114 0.000 0.827 123 D CB 0.165 40.936 40.800 -0.048 0.000 0.966 123 D HN 0.441 nan 8.370 nan 0.000 0.456 124 K N -0.636 119.621 120.400 -0.237 0.000 2.535 124 K HA 0.231 4.550 4.320 -0.000 0.000 0.250 124 K C -1.616 174.920 176.600 -0.106 0.000 0.948 124 K CA -0.554 55.586 56.287 -0.244 0.000 0.796 124 K CB 1.038 33.450 32.500 -0.146 0.000 1.216 124 K HN -0.309 nan 8.250 nan 0.000 0.432 125 F N 3.389 123.307 119.950 -0.053 0.000 2.450 125 F HA 0.514 5.041 4.527 -0.000 0.000 0.332 125 F C -0.355 175.359 175.800 -0.144 0.000 1.093 125 F CA -0.976 57.044 58.000 0.034 0.000 1.003 125 F CB 0.893 39.941 39.000 0.080 0.000 1.151 125 F HN 0.306 nan 8.300 nan 0.000 0.474 126 F N 3.745 123.877 119.950 0.304 0.000 2.427 126 F HA 0.646 5.173 4.527 -0.000 0.000 0.346 126 F C 0.150 176.016 175.800 0.110 0.000 1.120 126 F CA -0.767 57.350 58.000 0.195 0.000 1.033 126 F CB 1.489 40.588 39.000 0.165 0.000 1.126 126 F HN 0.360 nan 8.300 nan 0.000 0.462 127 M N 1.529 121.198 119.600 0.116 0.000 2.572 127 M HA 0.846 5.326 4.480 -0.000 0.000 0.299 127 M C -2.106 174.113 176.300 -0.135 0.000 1.205 127 M CA -0.610 54.661 55.300 -0.049 0.000 0.876 127 M CB 2.878 35.365 32.600 -0.188 0.000 1.728 127 M HN 0.449 nan 8.290 nan 0.000 0.458 128 D N 0.168 120.534 120.400 -0.057 0.000 2.685 128 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 128 D C -2.221 174.132 176.300 0.088 0.000 1.233 128 D CA -0.226 53.839 54.000 0.108 0.000 0.760 128 D CB 1.659 42.548 40.800 0.149 0.000 1.410 128 D HN 0.634 nan 8.370 nan 0.000 0.439 129 Y N 0.765 121.244 120.300 0.299 0.000 2.310 129 Y HA 0.493 5.043 4.550 -0.000 0.000 0.326 129 Y C 0.524 176.534 175.900 0.182 0.000 1.151 129 Y CA -0.472 57.760 58.100 0.220 0.000 1.195 129 Y CB 1.073 39.619 38.460 0.143 0.000 1.210 129 Y HN 0.259 nan 8.280 nan 0.000 0.483 130 I N 0.224 120.993 120.570 0.331 0.000 2.648 130 I HA 1.054 5.224 4.170 -0.000 0.000 0.304 130 I C 0.216 176.443 176.117 0.183 0.000 1.009 130 I CA -0.619 60.794 61.300 0.188 0.000 1.114 130 I CB 2.019 40.048 38.000 0.048 0.000 1.293 130 I HN 0.685 nan 8.210 nan 0.000 0.449 131 G N 3.611 112.425 108.800 0.024 0.000 2.355 131 G HA2 0.155 4.115 3.960 -0.000 0.000 0.619 131 G HA3 0.155 4.115 3.960 -0.000 0.000 0.619 131 G C -3.304 171.497 174.900 -0.166 0.000 1.337 131 G CA -1.069 43.887 45.100 -0.240 0.000 0.993 131 G HN 0.656 nan 8.290 nan 0.000 0.599 132 P HA 0.571 nan 4.420 nan 0.000 0.271 132 P C -0.064 177.000 177.300 -0.394 0.000 1.216 132 P CA -0.289 62.397 63.100 -0.691 0.000 0.776 132 P CB 0.625 32.092 31.700 -0.390 0.000 0.881 133 L N 4.081 125.069 121.223 -0.392 0.000 2.358 133 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 133 L C -2.151 174.700 176.870 -0.033 0.000 1.032 133 L CA -2.707 51.961 54.840 -0.286 0.000 0.805 133 L CB 0.747 42.437 42.059 -0.615 0.000 1.253 133 L HN 0.175 nan 8.230 nan 0.000 0.452 134 P HA 0.025 nan 4.420 nan 0.000 0.262 134 P C -2.494 175.048 177.300 0.404 0.000 1.182 134 P CA -0.571 62.651 63.100 0.204 0.000 0.761 134 P CB -0.229 31.606 31.700 0.225 0.000 0.795 135 P HA 0.044 nan 4.420 nan 0.000 0.264 135 P C -0.321 177.050 177.300 0.118 0.000 1.236 135 P CA 0.588 63.802 63.100 0.190 0.000 0.811 135 P CB 0.209 31.957 31.700 0.080 0.000 0.840 136 S N 3.591 119.301 115.700 0.017 0.000 2.474 136 S HA 0.149 4.619 4.470 -0.000 0.000 0.321 136 S C 0.356 174.802 174.600 -0.257 0.000 1.080 136 S CA -0.293 57.728 58.200 -0.299 0.000 1.106 136 S CB -0.152 62.439 63.200 -1.015 0.000 0.984 136 S HN 0.428 nan 8.310 nan 0.000 0.464 137 Q N 2.870 122.570 119.800 -0.167 0.000 2.437 137 Q HA -0.264 4.076 4.340 -0.000 0.000 0.274 137 Q C 0.929 176.799 176.000 -0.217 0.000 1.165 137 Q CA 0.936 56.636 55.803 -0.172 0.000 0.925 137 Q CB -1.780 26.819 28.738 -0.231 0.000 1.327 137 Q HN 1.457 nan 8.270 nan 0.000 0.505 138 G N -2.039 106.656 108.800 -0.174 0.000 2.175 138 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 138 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 138 G C -0.310 174.424 174.900 -0.277 0.000 0.982 138 G CA 0.200 45.155 45.100 -0.242 0.000 0.641 138 G HN 0.369 nan 8.290 nan 0.000 0.527 139 Y N -0.655 119.604 120.300 -0.067 0.000 2.323 139 Y HA 0.677 5.227 4.550 -0.000 0.000 0.331 139 Y C 1.411 177.516 175.900 0.342 0.000 1.092 139 Y CA -0.586 57.589 58.100 0.126 0.000 1.150 139 Y CB 1.437 39.971 38.460 0.122 0.000 1.200 139 Y HN -0.013 nan 8.280 nan 0.000 0.472 140 L N 1.953 123.453 121.223 0.462 0.000 2.749 140 L HA 0.252 4.592 4.340 -0.000 0.000 0.242 140 L C -0.929 175.878 176.870 -0.104 0.000 1.103 140 L CA 0.065 55.023 54.840 0.196 0.000 0.906 140 L CB 0.437 42.526 42.059 0.050 0.000 1.228 140 L HN 0.564 nan 8.230 nan 0.000 0.517 141 Y N -1.631 118.853 120.300 0.307 0.000 2.605 141 Y HA 0.611 5.161 4.550 -0.000 0.000 0.343 141 Y C -0.394 175.706 175.900 0.333 0.000 1.036 141 Y CA -1.191 57.048 58.100 0.232 0.000 1.065 141 Y CB 1.862 40.420 38.460 0.163 0.000 1.288 141 Y HN -0.515 nan 8.280 nan 0.000 0.481 142 V N 2.668 122.848 119.914 0.443 0.000 2.531 142 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 142 V C -1.006 175.272 176.094 0.306 0.000 1.034 142 V CA -0.794 61.716 62.300 0.350 0.000 0.865 142 V CB 1.825 33.739 31.823 0.150 0.000 0.995 142 V HN 0.547 nan 8.190 nan 0.000 0.424 143 L N 6.812 128.160 121.223 0.208 0.000 2.361 143 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 143 L C -0.233 176.666 176.870 0.048 0.000 1.113 143 L CA 0.556 55.307 54.840 -0.147 0.000 0.849 143 L CB 1.127 43.069 42.059 -0.195 0.000 1.155 143 L HN 0.471 nan 8.230 nan 0.000 0.452 144 V N 6.633 126.546 119.914 -0.001 0.000 2.333 144 V HA 0.366 4.486 4.120 -0.000 0.000 0.274 144 V C -0.183 175.960 176.094 0.081 0.000 1.028 144 V CA -0.597 61.736 62.300 0.055 0.000 0.851 144 V CB 1.285 33.131 31.823 0.039 0.000 1.000 144 V HN 0.517 nan 8.190 nan 0.000 0.456 145 V N 5.984 125.992 119.914 0.158 0.000 2.417 145 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 145 V C -0.130 176.134 176.094 0.284 0.000 1.024 145 V CA -0.583 61.821 62.300 0.173 0.000 0.861 145 V CB 1.874 33.741 31.823 0.074 0.000 0.985 145 V HN 0.573 nan 8.190 nan 0.000 0.436 146 V N 3.186 123.284 119.914 0.307 0.000 2.448 146 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 146 V C -0.270 176.134 176.094 0.516 0.000 1.025 146 V CA -0.693 61.811 62.300 0.340 0.000 0.859 146 V CB 1.941 33.900 31.823 0.225 0.000 0.988 146 V HN 0.949 nan 8.190 nan 0.000 0.431 147 D N 3.610 124.330 120.400 0.534 0.000 2.383 147 D HA 0.281 4.921 4.640 -0.000 0.000 0.252 147 D C 1.338 177.879 176.300 0.402 0.000 1.166 147 D CA 0.824 55.167 54.000 0.571 0.000 0.879 147 D CB 1.852 42.902 40.800 0.417 0.000 1.164 147 D HN 0.591 nan 8.370 nan 0.000 0.462 148 G N 3.431 112.490 108.800 0.431 0.000 2.422 148 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 148 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 148 G C 1.294 176.315 174.900 0.201 0.000 1.146 148 G CA 1.032 46.378 45.100 0.410 0.000 0.769 148 G HN 0.578 nan 8.290 nan 0.000 0.547 149 M N 1.430 121.111 119.600 0.135 0.000 2.098 149 M HA 0.000 4.480 4.480 -0.000 0.000 0.262 149 M C 2.571 178.896 176.300 0.041 0.000 1.072 149 M CA 2.564 57.901 55.300 0.062 0.000 1.133 149 M CB -0.269 32.345 32.600 0.023 0.000 1.344 149 M HN 0.184 nan 8.290 nan 0.000 0.414 150 T N -3.516 111.064 114.554 0.042 0.000 3.037 150 T HA 0.397 4.747 4.350 -0.000 0.000 0.251 150 T C 1.585 176.325 174.700 0.067 0.000 1.079 150 T CA 0.468 62.589 62.100 0.035 0.000 1.067 150 T CB -0.291 68.577 68.868 0.000 0.000 0.948 150 T HN 0.784 nan 8.240 nan 0.000 0.496 151 G N 1.058 109.912 108.800 0.090 0.000 2.189 151 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 151 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 151 G C -0.062 174.872 174.900 0.056 0.000 0.975 151 G CA 0.066 45.211 45.100 0.075 0.000 0.644 151 G HN 0.649 nan 8.290 nan 0.000 0.537 152 F N 2.678 122.562 119.950 -0.110 0.000 2.578 152 F HA 0.449 4.976 4.527 -0.000 0.000 0.381 152 F C 0.834 176.398 175.800 -0.393 0.000 1.069 152 F CA 1.203 59.017 58.000 -0.311 0.000 1.231 152 F CB 0.743 39.453 39.000 -0.483 0.000 1.086 152 F HN 0.026 nan 8.300 nan 0.000 0.564 153 T N 6.246 120.405 114.554 -0.658 0.000 2.807 153 T HA 0.250 4.600 4.350 -0.000 0.000 0.279 153 T C -0.872 173.530 174.700 -0.496 0.000 0.993 153 T CA -0.460 61.430 62.100 -0.351 0.000 0.970 153 T CB 0.744 69.459 68.868 -0.254 0.000 0.950 153 T HN 0.446 nan 8.240 nan 0.000 0.441 154 W N 3.479 124.738 121.300 -0.068 0.000 2.520 154 W HA 0.567 5.227 4.660 -0.000 0.000 0.323 154 W C -0.926 175.444 176.519 -0.248 0.000 1.062 154 W CA -0.935 56.319 57.345 -0.151 0.000 1.215 154 W CB 1.259 30.684 29.460 -0.057 0.000 1.340 154 W HN 0.347 nan 8.180 nan 0.000 0.516 155 L N 3.868 124.976 121.223 -0.192 0.000 2.325 155 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 155 L C -1.232 175.449 176.870 -0.314 0.000 1.004 155 L CA -0.942 53.806 54.840 -0.153 0.000 0.823 155 L CB 0.909 42.915 42.059 -0.088 0.000 1.236 155 L HN 0.254 nan 8.230 nan 0.000 0.415 156 Y N 3.993 124.377 120.300 0.139 0.000 2.345 156 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 156 Y C -2.167 173.859 175.900 0.210 0.000 0.959 156 Y CA -2.673 55.519 58.100 0.154 0.000 1.204 156 Y CB 1.349 39.888 38.460 0.132 0.000 1.135 156 Y HN 0.364 nan 8.280 nan 0.000 0.477 157 P HA 0.213 nan 4.420 nan 0.000 0.279 157 P C -0.279 177.318 177.300 0.495 0.000 1.239 157 P CA -0.119 63.207 63.100 0.377 0.000 0.789 157 P CB 1.709 33.499 31.700 0.150 0.000 0.933 158 T N -1.130 113.820 114.554 0.661 0.000 2.841 158 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 158 T C 0.709 175.740 174.700 0.550 0.000 1.166 158 T CA -0.706 61.752 62.100 0.597 0.000 1.007 158 T CB 1.794 70.920 68.868 0.430 0.000 1.253 158 T HN 0.105 nan 8.240 nan 0.000 0.511 159 K N -0.051 120.512 120.400 0.272 0.000 2.284 159 K HA 0.599 4.919 4.320 -0.000 0.000 0.198 159 K C 0.706 177.413 176.600 0.180 0.000 1.048 159 K CA 0.582 56.957 56.287 0.148 0.000 0.987 159 K CB 0.392 32.870 32.500 -0.037 0.000 0.800 159 K HN 0.795 nan 8.250 nan 0.000 0.486 160 A N 1.079 123.910 122.820 0.018 0.000 2.498 160 A HA 0.464 4.784 4.320 -0.000 0.000 0.298 160 A C -2.696 174.481 177.584 -0.679 0.000 1.075 160 A CA -1.527 50.337 52.037 -0.288 0.000 0.714 160 A CB 1.084 19.950 19.000 -0.223 0.000 1.299 160 A HN -0.133 nan 8.150 nan 0.000 0.407 161 P HA 0.184 nan 4.420 nan 0.000 0.219 161 P C -0.373 176.345 177.300 -0.969 0.000 1.832 161 P CA 0.212 62.303 63.100 -1.681 0.000 1.014 161 P CB -0.234 30.509 31.700 -1.595 0.000 1.939 162 S N -0.706 114.631 115.700 -0.605 0.000 2.607 162 S HA 0.399 4.869 4.470 -0.000 0.000 0.303 162 S C 1.305 175.767 174.600 -0.230 0.000 1.086 162 S CA -0.432 57.555 58.200 -0.354 0.000 0.995 162 S CB 0.812 63.868 63.200 -0.239 0.000 1.084 162 S HN 0.034 nan 8.310 nan 0.000 0.507 163 T N 1.752 116.193 114.554 -0.188 0.000 2.665 163 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 163 T C 2.009 176.674 174.700 -0.058 0.000 1.035 163 T CA 2.132 64.169 62.100 -0.105 0.000 1.151 163 T CB -0.689 68.180 68.868 0.001 0.000 0.862 163 T HN 0.670 nan 8.240 nan 0.000 0.438 164 S N 0.815 116.483 115.700 -0.054 0.000 2.369 164 S HA -0.212 4.257 4.470 -0.000 0.000 0.225 164 S C 2.385 176.966 174.600 -0.031 0.000 1.043 164 S CA 1.682 59.861 58.200 -0.035 0.000 1.074 164 S CB -0.661 62.519 63.200 -0.034 0.000 0.962 164 S HN 0.580 nan 8.310 nan 0.000 0.433 165 A N 0.012 122.822 122.820 -0.016 0.000 1.969 165 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 165 A C 2.337 179.945 177.584 0.040 0.000 1.169 165 A CA 2.160 54.223 52.037 0.044 0.000 0.635 165 A CB -1.334 17.724 19.000 0.095 0.000 0.810 165 A HN 0.611 nan 8.150 nan 0.000 0.445 166 T N -0.383 114.189 114.554 0.030 0.000 2.701 166 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 166 T C 1.878 176.458 174.700 -0.200 0.000 1.040 166 T CA 1.583 63.663 62.100 -0.034 0.000 1.147 166 T CB -0.479 68.348 68.868 -0.069 0.000 0.865 166 T HN 0.136 nan 8.240 nan 0.000 0.426 167 V N 1.791 121.556 119.914 -0.248 0.000 2.407 167 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 167 V C 2.525 178.446 176.094 -0.289 0.000 1.055 167 V CA 1.721 63.714 62.300 -0.512 0.000 1.049 167 V CB -0.569 31.016 31.823 -0.397 0.000 0.662 167 V HN 0.465 nan 8.190 nan 0.000 0.455 168 K N 0.154 120.467 120.400 -0.145 0.000 1.985 168 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 168 K C 2.356 178.871 176.600 -0.141 0.000 1.047 168 K CA 2.040 58.281 56.287 -0.077 0.000 0.932 168 K CB -0.286 32.205 32.500 -0.015 0.000 0.716 168 K HN 0.455 nan 8.250 nan 0.000 0.439 169 S N 1.402 116.964 115.700 -0.229 0.000 2.359 169 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 169 S C 1.906 176.139 174.600 -0.612 0.000 1.035 169 S CA 1.474 59.334 58.200 -0.567 0.000 1.018 169 S CB -0.274 62.571 63.200 -0.593 0.000 0.876 169 S HN 0.288 nan 8.310 nan 0.000 0.448 170 L N 1.446 122.454 121.223 -0.358 0.000 2.291 170 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 170 L C 2.068 178.970 176.870 0.052 0.000 1.120 170 L CA 0.506 55.245 54.840 -0.169 0.000 0.799 170 L CB -0.543 41.443 42.059 -0.122 0.000 0.925 170 L HN 0.234 nan 8.230 nan 0.000 0.446 171 N N -0.153 118.581 118.700 0.056 0.000 2.244 171 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 171 N C 1.871 177.413 175.510 0.052 0.000 1.016 171 N CA 1.025 54.169 53.050 0.156 0.000 0.866 171 N CB -0.084 38.497 38.487 0.156 0.000 0.980 171 N HN 0.109 nan 8.380 nan 0.000 0.430 172 V N 1.062 120.956 119.914 -0.034 0.000 2.323 172 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 172 V C 2.317 178.402 176.094 -0.015 0.000 1.041 172 V CA 0.902 63.198 62.300 -0.007 0.000 1.025 172 V CB -0.455 31.378 31.823 0.016 0.000 0.656 172 V HN 0.179 nan 8.190 nan 0.000 0.451 173 L N 1.139 122.299 121.223 -0.105 0.000 2.017 173 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 173 L C 2.606 179.417 176.870 -0.099 0.000 1.073 173 L CA 2.797 57.530 54.840 -0.179 0.000 0.745 173 L CB -1.042 40.797 42.059 -0.366 0.000 0.894 173 L HN 0.590 nan 8.230 nan 0.000 0.432 174 T N -4.496 110.067 114.554 0.015 0.000 3.160 174 T HA -0.004 4.346 4.350 -0.000 0.000 0.257 174 T C 1.713 176.398 174.700 -0.025 0.000 1.147 174 T CA 0.873 63.000 62.100 0.046 0.000 1.064 174 T CB -0.534 68.420 68.868 0.143 0.000 0.949 174 T HN 0.295 nan 8.240 nan 0.000 0.526 175 S N 1.150 116.837 115.700 -0.022 0.000 2.453 175 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 175 S C 1.716 176.267 174.600 -0.082 0.000 1.005 175 S CA 0.376 58.556 58.200 -0.034 0.000 0.949 175 S CB -0.238 62.963 63.200 0.003 0.000 0.774 175 S HN 0.440 nan 8.310 nan 0.000 0.510 176 I N 0.909 121.398 120.570 -0.135 0.000 2.339 176 I HA 0.233 4.403 4.170 -0.000 0.000 0.245 176 I C 1.031 176.896 176.117 -0.419 0.000 1.096 176 I CA 0.568 61.724 61.300 -0.241 0.000 1.408 176 I CB -1.221 36.625 38.000 -0.256 0.000 1.092 176 I HN 0.197 nan 8.210 nan 0.000 0.423 177 A N 0.445 122.991 122.820 -0.457 0.000 2.594 177 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 177 A C -1.041 176.413 177.584 -0.217 0.000 1.056 177 A CA -0.526 51.254 52.037 -0.428 0.000 0.693 177 A CB 1.023 19.552 19.000 -0.785 0.000 1.278 177 A HN -0.026 nan 8.150 nan 0.000 0.408 178 I N 3.333 123.804 120.570 -0.165 0.000 2.337 178 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 178 I C -1.840 174.182 176.117 -0.158 0.000 1.046 178 I CA -1.682 59.542 61.300 -0.127 0.000 1.324 178 I CB 0.486 38.399 38.000 -0.145 0.000 1.409 178 I HN 0.454 nan 8.210 nan 0.000 0.494 179 P HA 0.258 nan 4.420 nan 0.000 0.274 179 P C 0.511 177.673 177.300 -0.230 0.000 1.237 179 P CA -0.516 62.364 63.100 -0.366 0.000 0.793 179 P CB 1.506 32.740 31.700 -0.776 0.000 0.977 180 R N 0.486 120.862 120.500 -0.206 0.000 2.093 180 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 180 R C -0.044 176.195 176.300 -0.101 0.000 1.101 180 R CA 0.947 56.968 56.100 -0.132 0.000 0.979 180 R CB 0.191 30.424 30.300 -0.111 0.000 0.877 180 R HN 0.355 nan 8.270 nan 0.000 0.441 181 V N 1.006 120.837 119.914 -0.138 0.000 2.971 181 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 181 V C -0.802 175.203 176.094 -0.148 0.000 1.130 181 V CA -0.789 61.460 62.300 -0.085 0.000 0.964 181 V CB 2.497 34.287 31.823 -0.056 0.000 1.029 181 V HN 0.034 nan 8.190 nan 0.000 0.427 182 I N 3.387 123.889 120.570 -0.114 0.000 2.498 182 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 182 I C -0.864 175.131 176.117 -0.204 0.000 1.032 182 I CA -0.531 60.709 61.300 -0.100 0.000 1.073 182 I CB 1.910 39.938 38.000 0.046 0.000 1.251 182 I HN 0.674 nan 8.210 nan 0.000 0.426 183 H N 5.525 124.377 119.070 -0.364 0.000 2.457 183 H HA 0.693 5.249 4.556 -0.000 0.000 0.335 183 H C -1.112 174.063 175.328 -0.255 0.000 1.115 183 H CA -0.160 55.671 56.048 -0.363 0.000 1.219 183 H CB 1.942 31.417 29.762 -0.478 0.000 1.471 183 H HN 0.737 nan 8.280 nan 0.000 0.491 184 S N 2.909 118.161 115.700 -0.745 0.000 2.588 184 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 184 S C -0.897 173.543 174.600 -0.266 0.000 1.157 184 S CA -1.003 56.926 58.200 -0.451 0.000 0.824 184 S CB 1.791 64.558 63.200 -0.722 0.000 1.126 184 S HN 0.690 nan 8.310 nan 0.000 0.464 185 D N 0.397 120.824 120.400 0.044 0.000 2.314 185 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 185 D C 0.190 176.724 176.300 0.389 0.000 1.295 185 D CA -0.160 53.962 54.000 0.203 0.000 0.995 185 D CB -0.029 40.904 40.800 0.223 0.000 1.125 185 D HN 0.668 nan 8.370 nan 0.000 0.537 186 Q N -0.912 119.050 119.800 0.270 0.000 2.296 186 Q HA 0.282 4.622 4.340 -0.000 0.000 0.273 186 Q C 0.311 176.375 176.000 0.107 0.000 0.900 186 Q CA -0.483 55.415 55.803 0.159 0.000 0.993 186 Q CB 0.470 29.199 28.738 -0.015 0.000 1.132 186 Q HN 0.552 nan 8.270 nan 0.000 0.439 187 G N -0.208 108.707 108.800 0.191 0.000 2.559 187 G HA2 0.132 4.092 3.960 -0.000 0.000 0.235 187 G HA3 0.132 4.092 3.960 -0.000 0.000 0.235 187 G C 0.950 175.724 174.900 -0.210 0.000 1.266 187 G CA 0.241 45.300 45.100 -0.070 0.000 0.847 187 G HN 0.397 nan 8.290 nan 0.000 0.583 188 A N 1.960 124.632 122.820 -0.246 0.000 1.940 188 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 188 A C 2.795 180.208 177.584 -0.285 0.000 1.176 188 A CA 2.542 54.449 52.037 -0.217 0.000 0.631 188 A CB -0.751 18.133 19.000 -0.193 0.000 0.814 188 A HN 1.467 nan 8.150 nan 0.000 0.446 189 A N -1.113 121.387 122.820 -0.535 0.000 1.978 189 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 189 A C 1.792 179.075 177.584 -0.502 0.000 1.170 189 A CA 1.814 53.495 52.037 -0.593 0.000 0.636 189 A CB -0.644 17.858 19.000 -0.830 0.000 0.810 189 A HN 0.527 nan 8.150 nan 0.000 0.448 190 F N -0.281 119.553 119.950 -0.193 0.000 2.446 190 F HA 0.062 4.589 4.527 -0.000 0.000 0.292 190 F C 2.631 178.601 175.800 0.283 0.000 1.096 190 F CA 1.186 59.101 58.000 -0.142 0.000 1.438 190 F CB -1.119 37.908 39.000 0.046 0.000 1.107 190 F HN 0.281 nan 8.300 nan 0.000 0.546 191 T N -2.065 112.618 114.554 0.216 0.000 3.081 191 T HA 0.048 4.398 4.350 -0.000 0.000 0.255 191 T C 1.108 175.861 174.700 0.089 0.000 1.113 191 T CA 0.335 62.460 62.100 0.042 0.000 1.082 191 T CB -0.876 67.882 68.868 -0.184 0.000 0.939 191 T HN 0.162 nan 8.240 nan 0.000 0.506 192 S N 1.934 117.706 115.700 0.119 0.000 2.560 192 S HA 0.101 4.571 4.470 -0.000 0.000 0.276 192 S C 1.641 176.337 174.600 0.160 0.000 1.350 192 S CA 0.004 58.268 58.200 0.108 0.000 1.024 192 S CB 0.927 64.182 63.200 0.091 0.000 0.864 192 S HN 0.578 nan 8.310 nan 0.000 0.536 193 S N 1.648 117.410 115.700 0.104 0.000 2.406 193 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 193 S C 1.713 176.387 174.600 0.122 0.000 1.020 193 S CA 1.092 59.351 58.200 0.098 0.000 0.965 193 S CB -1.451 61.784 63.200 0.058 0.000 0.798 193 S HN 0.816 nan 8.310 nan 0.000 0.488 194 T N 1.845 116.478 114.554 0.131 0.000 2.684 194 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 194 T C 1.278 176.123 174.700 0.243 0.000 1.036 194 T CA 1.559 63.751 62.100 0.154 0.000 1.148 194 T CB -0.627 68.316 68.868 0.125 0.000 0.863 194 T HN 0.430 nan 8.240 nan 0.000 0.436 195 F N 2.097 122.125 119.950 0.131 0.000 2.134 195 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 195 F C 2.475 178.443 175.800 0.280 0.000 1.097 195 F CA 0.771 58.891 58.000 0.201 0.000 1.264 195 F CB -0.786 38.327 39.000 0.188 0.000 1.001 195 F HN 0.143 nan 8.300 nan 0.000 0.479 196 A N -0.241 122.702 122.820 0.205 0.000 1.933 196 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 196 A C 2.161 179.756 177.584 0.019 0.000 1.175 196 A CA 1.871 53.964 52.037 0.093 0.000 0.628 196 A CB -0.787 18.293 19.000 0.133 0.000 0.814 196 A HN 0.537 nan 8.150 nan 0.000 0.444 197 E N -1.680 118.556 120.200 0.059 0.000 2.047 197 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 197 E C 1.767 178.371 176.600 0.007 0.000 0.987 197 E CA 1.184 57.603 56.400 0.032 0.000 0.799 197 E CB -0.279 29.457 29.700 0.060 0.000 0.752 197 E HN 0.853 nan 8.360 nan 0.000 0.449 198 W N 1.785 123.001 121.300 -0.139 0.000 2.317 198 W HA -0.300 4.360 4.660 -0.000 0.000 0.318 198 W C 2.399 178.769 176.519 -0.249 0.000 1.227 198 W CA 2.549 59.787 57.345 -0.177 0.000 1.269 198 W CB -0.427 28.925 29.460 -0.180 0.000 1.155 198 W HN 0.036 nan 8.180 nan 0.000 0.484 199 A N 0.270 122.939 122.820 -0.252 0.000 1.908 199 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 199 A C 2.005 179.378 177.584 -0.351 0.000 1.181 199 A CA 2.212 53.994 52.037 -0.424 0.000 0.627 199 A CB -1.031 17.800 19.000 -0.282 0.000 0.818 199 A HN 0.435 nan 8.150 nan 0.000 0.445 200 K N -0.246 120.023 120.400 -0.218 0.000 2.057 200 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 200 K C 1.961 178.448 176.600 -0.188 0.000 1.049 200 K CA 1.726 57.920 56.287 -0.155 0.000 0.931 200 K CB -0.178 32.272 32.500 -0.084 0.000 0.714 200 K HN 0.638 nan 8.250 nan 0.000 0.440 201 E N -0.155 119.908 120.200 -0.230 0.000 2.077 201 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 201 E C 2.055 178.482 176.600 -0.288 0.000 0.989 201 E CA 1.120 57.384 56.400 -0.227 0.000 0.800 201 E CB 0.044 29.614 29.700 -0.217 0.000 0.746 201 E HN 0.212 nan 8.360 nan 0.000 0.452 202 R N -0.826 119.403 120.500 -0.452 0.000 2.276 202 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 202 R C 1.213 177.324 176.300 -0.316 0.000 1.017 202 R CA 0.635 56.463 56.100 -0.454 0.000 1.010 202 R CB 0.360 30.211 30.300 -0.748 0.000 0.900 202 R HN 0.304 nan 8.270 nan 0.000 0.469 203 G N 0.581 109.224 108.800 -0.263 0.000 2.157 203 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 203 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 203 G C 0.132 174.938 174.900 -0.155 0.000 0.979 203 G CA -0.259 44.736 45.100 -0.175 0.000 0.650 203 G HN 0.215 nan 8.290 nan 0.000 0.529 204 I N 1.849 122.293 120.570 -0.210 0.000 2.371 204 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 204 I C 0.945 177.011 176.117 -0.086 0.000 1.028 204 I CA -0.831 60.376 61.300 -0.155 0.000 1.345 204 I CB 0.817 38.699 38.000 -0.196 0.000 1.407 204 I HN 0.153 nan 8.210 nan 0.000 0.501 205 H N 7.405 126.400 119.070 -0.124 0.000 2.610 205 H HA 0.410 4.966 4.556 -0.000 0.000 0.336 205 H C -1.071 174.186 175.328 -0.119 0.000 1.087 205 H CA -0.439 55.550 56.048 -0.099 0.000 1.405 205 H CB 1.089 30.802 29.762 -0.081 0.000 1.460 205 H HN 0.468 nan 8.280 nan 0.000 0.538 206 L N 4.169 124.992 121.223 -0.667 0.000 2.322 206 L HA 0.357 4.697 4.340 -0.000 0.000 0.279 206 L C 0.111 176.500 176.870 -0.801 0.000 1.036 206 L CA -0.407 54.069 54.840 -0.606 0.000 0.807 206 L CB 1.655 43.450 42.059 -0.439 0.000 1.226 206 L HN 0.618 nan 8.230 nan 0.000 0.433 207 E N 2.273 122.027 120.200 -0.743 0.000 2.260 207 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 207 E C -1.770 174.377 176.600 -0.756 0.000 0.887 207 E CA -0.537 55.584 56.400 -0.465 0.000 0.777 207 E CB 1.594 31.262 29.700 -0.054 0.000 1.205 207 E HN 0.278 nan 8.360 nan 0.000 0.414 208 F N 1.379 121.155 119.950 -0.290 0.000 2.492 208 F HA 0.267 4.794 4.527 -0.000 0.000 0.327 208 F C 0.766 176.357 175.800 -0.348 0.000 1.079 208 F CA -0.958 56.846 58.000 -0.326 0.000 0.967 208 F CB 1.881 40.799 39.000 -0.137 0.000 1.169 208 F HN 0.298 nan 8.300 nan 0.000 0.472 209 S N 1.395 117.068 115.700 -0.045 0.000 2.457 209 S HA 0.253 4.723 4.470 -0.000 0.000 0.294 209 S C -0.115 174.575 174.600 0.151 0.000 1.201 209 S CA -0.357 57.932 58.200 0.149 0.000 1.112 209 S CB -0.161 63.186 63.200 0.245 0.000 1.018 209 S HN 0.648 nan 8.310 nan 0.000 0.511 210 T N 4.843 119.504 114.554 0.178 0.000 2.952 210 T HA 0.519 4.869 4.350 -0.000 0.000 0.286 210 T C -1.674 173.128 174.700 0.170 0.000 1.024 210 T CA -1.589 60.626 62.100 0.192 0.000 1.029 210 T CB 1.477 70.487 68.868 0.237 0.000 1.094 210 T HN 0.350 nan 8.240 nan 0.000 0.515 211 P HA 0.035 nan 4.420 nan 0.000 0.226 211 P C -0.341 176.751 177.300 -0.347 0.000 1.153 211 P CA 0.952 63.947 63.100 -0.174 0.000 0.777 211 P CB 0.038 31.532 31.700 -0.345 0.000 0.794 212 Y N -1.629 118.754 120.300 0.138 0.000 2.631 212 Y HA 0.412 4.962 4.550 -0.000 0.000 0.361 212 Y C 0.157 176.177 175.900 0.200 0.000 0.941 212 Y CA -0.734 57.446 58.100 0.132 0.000 1.327 212 Y CB -0.259 38.263 38.460 0.105 0.000 1.299 212 Y HN -0.035 nan 8.280 nan 0.000 0.578 213 H N 0.671 119.838 119.070 0.163 0.000 2.947 213 H HA 0.533 5.089 4.556 -0.000 0.000 0.354 213 H C -2.648 172.754 175.328 0.122 0.000 1.085 213 H CA -1.878 54.268 56.048 0.163 0.000 1.253 213 H CB 1.957 31.844 29.762 0.208 0.000 1.757 213 H HN 0.139 nan 8.280 nan 0.000 0.523 219 K N 0.528 120.918 120.400 -0.016 0.000 2.103 219 K HA 0.236 4.556 4.320 -0.000 0.000 0.204 219 K C 2.410 178.980 176.600 -0.050 0.000 1.052 219 K CA 1.945 58.215 56.287 -0.028 0.000 0.945 219 K CB -1.585 30.896 32.500 -0.030 0.000 0.722 219 K HN 1.531 nan 8.250 nan 0.000 0.443 220 V N -1.138 118.736 119.914 -0.067 0.000 2.809 220 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 220 V C 2.131 178.163 176.094 -0.104 0.000 1.080 220 V CA 2.051 64.271 62.300 -0.134 0.000 1.102 220 V CB 0.161 31.878 31.823 -0.177 0.000 0.705 220 V HN 0.587 nan 8.190 nan 0.000 0.475 221 E N 1.442 121.627 120.200 -0.026 0.000 2.033 221 E HA -0.231 4.119 4.350 -0.000 0.000 0.189 221 E C 2.392 178.992 176.600 -0.000 0.000 0.979 221 E CA 1.522 57.932 56.400 0.017 0.000 0.802 221 E CB -0.108 29.624 29.700 0.054 0.000 0.763 221 E HN 0.578 nan 8.360 nan 0.000 0.449 222 R N 1.041 121.537 120.500 -0.007 0.000 2.096 222 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 222 R C 2.247 178.533 176.300 -0.023 0.000 1.127 222 R CA 1.741 57.836 56.100 -0.009 0.000 0.968 222 R CB -0.183 30.112 30.300 -0.008 0.000 0.861 222 R HN -0.077 nan 8.270 nan 0.000 0.440 223 K N 0.304 120.680 120.400 -0.039 0.000 2.002 223 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 223 K C 1.727 178.294 176.600 -0.056 0.000 1.048 223 K CA 1.905 58.163 56.287 -0.049 0.000 0.930 223 K CB -0.309 32.147 32.500 -0.073 0.000 0.714 223 K HN 0.173 nan 8.250 nan 0.000 0.438 224 N N -0.033 118.627 118.700 -0.067 0.000 2.069 224 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 224 N C 1.799 177.298 175.510 -0.018 0.000 1.031 224 N CA 1.626 54.650 53.050 -0.044 0.000 0.852 224 N CB -0.515 37.959 38.487 -0.022 0.000 1.018 224 N HN 0.112 nan 8.380 nan 0.000 0.423 225 S N 1.025 116.721 115.700 -0.006 0.000 2.359 225 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 225 S C 1.308 175.897 174.600 -0.018 0.000 1.035 225 S CA 1.158 59.359 58.200 0.002 0.000 1.018 225 S CB -0.286 62.920 63.200 0.011 0.000 0.876 225 S HN 0.332 nan 8.310 nan 0.000 0.448 226 D N 1.057 121.438 120.400 -0.032 0.000 2.117 226 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 226 D C 1.841 178.096 176.300 -0.076 0.000 0.987 226 D CA 0.733 54.704 54.000 -0.049 0.000 0.829 226 D CB -0.350 40.419 40.800 -0.051 0.000 0.961 226 D HN 0.253 nan 8.370 nan 0.000 0.460 227 M N 0.551 120.098 119.600 -0.088 0.000 2.117 227 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 227 M C 1.673 177.921 176.300 -0.087 0.000 1.065 227 M CA 1.485 56.715 55.300 -0.117 0.000 1.114 227 M CB -0.019 32.513 32.600 -0.114 0.000 1.361 227 M HN -0.123 nan 8.290 nan 0.000 0.408 228 K N -0.705 119.665 120.400 -0.051 0.000 2.155 228 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 228 K C 2.146 178.721 176.600 -0.042 0.000 1.052 228 K CA 0.963 57.230 56.287 -0.033 0.000 0.948 228 K CB -0.172 32.331 32.500 0.005 0.000 0.728 228 K HN 0.355 nan 8.250 nan 0.000 0.448 229 R N 1.153 121.628 120.500 -0.042 0.000 2.075 229 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 229 R C 2.301 178.564 176.300 -0.062 0.000 1.126 229 R CA 0.897 56.971 56.100 -0.045 0.000 0.963 229 R CB -0.167 30.112 30.300 -0.036 0.000 0.858 229 R HN 0.200 nan 8.270 nan 0.000 0.435 230 L N 0.540 121.718 121.223 -0.076 0.000 1.994 230 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 230 L C 2.227 179.042 176.870 -0.093 0.000 1.071 230 L CA 1.222 56.009 54.840 -0.088 0.000 0.745 230 L CB -0.393 41.596 42.059 -0.117 0.000 0.892 230 L HN 0.304 nan 8.230 nan 0.000 0.431 231 L N 0.031 121.194 121.223 -0.100 0.000 2.013 231 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 231 L C 2.605 179.401 176.870 -0.123 0.000 1.073 231 L CA 2.486 57.263 54.840 -0.106 0.000 0.753 231 L CB -1.570 40.432 42.059 -0.096 0.000 0.890 231 L HN 0.358 nan 8.230 nan 0.000 0.432 232 T N -0.577 113.906 114.554 -0.117 0.000 2.652 232 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 232 T C 1.892 176.512 174.700 -0.134 0.000 1.039 232 T CA 1.768 63.782 62.100 -0.143 0.000 1.153 232 T CB -0.145 68.660 68.868 -0.104 0.000 0.863 232 T HN 0.294 nan 8.240 nan 0.000 0.428 233 K N 0.775 121.118 120.400 -0.095 0.000 2.044 233 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 233 K C 2.277 178.834 176.600 -0.072 0.000 1.049 233 K CA 1.310 57.552 56.287 -0.074 0.000 0.927 233 K CB -0.359 32.106 32.500 -0.058 0.000 0.713 233 K HN 0.311 nan 8.250 nan 0.000 0.443 234 L N 0.872 122.049 121.223 -0.076 0.000 2.027 234 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 234 L C 2.484 179.324 176.870 -0.049 0.000 1.074 234 L CA 1.058 55.864 54.840 -0.056 0.000 0.745 234 L CB -0.445 41.580 42.059 -0.058 0.000 0.898 234 L HN 0.217 nan 8.230 nan 0.000 0.433 235 L N -1.088 120.067 121.223 -0.112 0.000 2.005 235 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 235 L C 2.583 179.356 176.870 -0.161 0.000 1.072 235 L CA 0.840 55.576 54.840 -0.174 0.000 0.744 235 L CB -0.764 41.000 42.059 -0.492 0.000 0.895 235 L HN 0.035 nan 8.230 nan 0.000 0.433 236 V N 0.788 120.589 119.914 -0.189 0.000 2.332 236 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 236 V C 2.523 178.606 176.094 -0.018 0.000 1.055 236 V CA 2.030 64.268 62.300 -0.102 0.000 1.038 236 V CB -1.329 30.433 31.823 -0.103 0.000 0.651 236 V HN 0.619 nan 8.190 nan 0.000 0.450 237 G N -0.344 108.444 108.800 -0.020 0.000 2.653 237 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 237 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 237 G C 1.013 175.936 174.900 0.038 0.000 1.138 237 G CA 0.123 45.226 45.100 0.005 0.000 0.782 237 G HN 0.514 nan 8.290 nan 0.000 0.535 238 R N -0.106 120.442 120.500 0.079 0.000 2.674 238 R HA 0.191 4.531 4.340 -0.000 0.000 0.270 238 R C -1.641 174.790 176.300 0.218 0.000 1.492 238 R CA -1.287 54.889 56.100 0.127 0.000 1.624 238 R CB 1.552 31.933 30.300 0.136 0.000 1.307 238 R HN 0.059 nan 8.270 nan 0.000 0.683 239 P HA -0.246 nan 4.420 nan 0.000 0.217 239 P C 0.970 178.423 177.300 0.254 0.000 1.151 239 P CA 1.808 65.040 63.100 0.220 0.000 0.849 239 P CB 0.333 32.104 31.700 0.117 0.000 0.787 240 T N -5.121 109.517 114.554 0.140 0.000 2.990 240 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 240 T C 1.582 176.273 174.700 -0.015 0.000 1.039 240 T CA 0.099 62.229 62.100 0.051 0.000 1.036 240 T CB -0.095 68.792 68.868 0.032 0.000 0.994 240 T HN -0.031 nan 8.240 nan 0.000 0.489 241 K N 0.753 121.173 120.400 0.032 0.000 2.358 241 K HA 0.163 4.483 4.320 -0.000 0.000 0.197 241 K C 1.933 178.538 176.600 0.008 0.000 1.025 241 K CA 0.039 56.328 56.287 0.003 0.000 1.104 241 K CB -0.047 32.470 32.500 0.027 0.000 0.855 241 K HN 0.686 nan 8.250 nan 0.000 0.531 242 W N 0.520 121.850 121.300 0.050 0.000 2.325 242 W HA -0.293 4.367 4.660 -0.000 0.000 0.299 242 W C 1.563 178.092 176.519 0.017 0.000 1.215 242 W CA 0.623 57.983 57.345 0.025 0.000 1.244 242 W CB -1.308 28.168 29.460 0.026 0.000 1.140 242 W HN 0.047 nan 8.180 nan 0.000 0.523 243 Y N 2.894 122.740 120.300 -0.758 0.000 2.165 243 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 243 Y C 2.135 177.879 175.900 -0.259 0.000 1.155 243 Y CA 2.592 60.281 58.100 -0.685 0.000 1.164 243 Y CB -0.853 37.090 38.460 -0.863 0.000 0.978 243 Y HN -0.181 nan 8.280 nan 0.000 0.513 244 D N -0.088 120.166 120.400 -0.243 0.000 2.224 244 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 244 D C 1.828 178.018 176.300 -0.184 0.000 0.965 244 D CA 1.263 55.138 54.000 -0.208 0.000 0.852 244 D CB -0.071 40.701 40.800 -0.046 0.000 0.947 244 D HN 0.442 nan 8.370 nan 0.000 0.494 245 L N -0.004 121.153 121.223 -0.109 0.000 2.554 245 L HA 0.126 4.466 4.340 -0.000 0.000 0.225 245 L C 2.267 179.102 176.870 -0.059 0.000 1.104 245 L CA -0.127 54.679 54.840 -0.056 0.000 0.866 245 L CB 0.250 42.312 42.059 0.005 0.000 1.047 245 L HN 0.014 nan 8.230 nan 0.000 0.468 246 L N 1.297 122.476 121.223 -0.073 0.000 2.034 246 L HA -0.218 4.122 4.340 -0.000 0.000 0.217 246 L C -0.199 176.609 176.870 -0.103 0.000 1.077 246 L CA 2.369 57.181 54.840 -0.048 0.000 0.769 246 L CB -1.226 40.798 42.059 -0.059 0.000 0.890 246 L HN 0.232 nan 8.230 nan 0.000 0.435 247 P HA -0.131 nan 4.420 nan 0.000 0.218 247 P C 1.896 179.145 177.300 -0.085 0.000 1.148 247 P CA 1.054 64.088 63.100 -0.110 0.000 0.822 247 P CB 0.103 31.737 31.700 -0.109 0.000 0.784 248 V N -0.846 119.020 119.914 -0.080 0.000 2.379 248 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 248 V C 2.429 178.469 176.094 -0.090 0.000 1.044 248 V CA 1.457 63.712 62.300 -0.074 0.000 1.036 248 V CB -1.062 30.725 31.823 -0.060 0.000 0.664 248 V HN -0.040 nan 8.190 nan 0.000 0.453 249 V N 0.052 119.917 119.914 -0.083 0.000 2.287 249 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 249 V C 2.433 178.446 176.094 -0.135 0.000 1.053 249 V CA 2.545 64.789 62.300 -0.094 0.000 1.027 249 V CB -0.746 31.035 31.823 -0.069 0.000 0.646 249 V HN 0.632 nan 8.190 nan 0.000 0.447 250 Q N -0.464 119.250 119.800 -0.145 0.000 2.084 250 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 250 Q C 2.357 178.219 176.000 -0.232 0.000 0.978 250 Q CA 1.845 57.523 55.803 -0.208 0.000 0.844 250 Q CB -0.178 28.439 28.738 -0.202 0.000 0.898 250 Q HN 0.610 nan 8.270 nan 0.000 0.426 251 L N 0.074 121.202 121.223 -0.159 0.000 2.012 251 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 251 L C 2.428 179.176 176.870 -0.203 0.000 1.073 251 L CA 1.463 56.217 54.840 -0.144 0.000 0.748 251 L CB -0.601 41.401 42.059 -0.096 0.000 0.891 251 L HN 0.418 nan 8.230 nan 0.000 0.431 252 A N -0.385 122.326 122.820 -0.181 0.000 1.877 252 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 252 A C 2.197 179.684 177.584 -0.161 0.000 1.186 252 A CA 1.817 53.750 52.037 -0.173 0.000 0.620 252 A CB -0.472 18.448 19.000 -0.134 0.000 0.822 252 A HN 0.419 nan 8.150 nan 0.000 0.443 253 M N -0.160 119.333 119.600 -0.178 0.000 2.065 253 M HA -0.182 4.298 4.480 -0.000 0.000 0.259 253 M C 1.552 177.747 176.300 -0.175 0.000 1.069 253 M CA 1.602 56.793 55.300 -0.182 0.000 1.110 253 M CB -0.608 31.859 32.600 -0.222 0.000 1.328 253 M HN 0.365 nan 8.290 nan 0.000 0.405 254 N N 0.381 118.918 118.700 -0.271 0.000 2.520 254 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 254 N C 0.446 175.934 175.510 -0.037 0.000 1.068 254 N CA 0.819 53.709 53.050 -0.268 0.000 0.911 254 N CB -0.322 37.775 38.487 -0.650 0.000 0.961 254 N HN 0.434 nan 8.380 nan 0.000 0.446 255 N N -0.066 118.579 118.700 -0.091 0.000 2.282 255 N HA 0.071 4.811 4.740 -0.000 0.000 0.240 255 N C -0.638 174.847 175.510 -0.041 0.000 1.182 255 N CA 0.124 53.122 53.050 -0.086 0.000 0.874 255 N CB 0.979 39.271 38.487 -0.325 0.000 1.126 255 N HN -0.067 nan 8.380 nan 0.000 0.516 256 T N 0.867 115.430 114.554 0.015 0.000 2.758 256 T HA 0.129 4.479 4.350 -0.000 0.000 0.285 256 T C -0.293 174.511 174.700 0.173 0.000 0.981 256 T CA -0.369 61.787 62.100 0.092 0.000 0.965 256 T CB 0.958 69.874 68.868 0.081 0.000 0.927 256 T HN 0.112 nan 8.240 nan 0.000 0.448 257 Y N 3.736 124.071 120.300 0.058 0.000 2.881 257 Y HA 0.104 4.654 4.550 -0.000 0.000 0.335 257 Y C 0.716 176.585 175.900 -0.051 0.000 1.263 257 Y CA 0.478 58.587 58.100 0.015 0.000 1.572 257 Y CB 0.327 38.785 38.460 -0.004 0.000 1.237 257 Y HN 0.541 nan 8.280 nan 0.000 0.568 258 S N 7.802 123.026 115.700 -0.794 0.000 2.433 258 S HA 0.399 4.869 4.470 -0.000 0.000 0.310 258 S C -1.862 172.070 174.600 -1.112 0.000 1.097 258 S CA -1.690 55.850 58.200 -1.101 0.000 1.103 258 S CB 1.364 63.985 63.200 -0.964 0.000 0.992 258 S HN 0.613 nan 8.310 nan 0.000 0.469 259 P HA -0.042 nan 4.420 nan 0.000 0.221 259 P C 1.422 178.538 177.300 -0.306 0.000 1.150 259 P CA 0.493 63.416 63.100 -0.295 0.000 0.800 259 P CB 0.057 31.736 31.700 -0.036 0.000 0.787 260 V N -0.629 119.059 119.914 -0.375 0.000 2.358 260 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 260 V C 2.259 178.213 176.094 -0.234 0.000 1.047 260 V CA 1.562 63.708 62.300 -0.257 0.000 1.035 260 V CB -0.985 30.692 31.823 -0.242 0.000 0.658 260 V HN 0.048 nan 8.190 nan 0.000 0.452 261 L N -0.795 120.235 121.223 -0.322 0.000 2.162 261 L HA 0.136 4.476 4.340 -0.000 0.000 0.205 261 L C 1.501 178.267 176.870 -0.172 0.000 1.086 261 L CA 1.276 55.999 54.840 -0.194 0.000 0.778 261 L CB -0.582 41.370 42.059 -0.179 0.000 0.928 261 L HN 0.326 nan 8.230 nan 0.000 0.446 262 K N -2.356 117.778 120.400 -0.443 0.000 3.509 262 K HA -0.211 4.109 4.320 -0.000 0.000 0.302 262 K C -0.695 175.384 176.600 -0.868 0.000 1.355 262 K CA 0.850 56.799 56.287 -0.563 0.000 0.953 262 K CB -2.146 30.114 32.500 -0.399 0.000 1.321 262 K HN 0.307 nan 8.250 nan 0.000 0.461 263 Y N -0.810 119.317 120.300 -0.289 0.000 2.840 263 Y HA 0.383 4.933 4.550 -0.000 0.000 0.324 263 Y C 0.763 176.583 175.900 -0.133 0.000 1.378 263 Y CA -0.483 57.565 58.100 -0.086 0.000 1.077 263 Y CB 0.779 39.236 38.460 -0.006 0.000 1.361 263 Y HN 0.006 nan 8.280 nan 0.000 0.459 264 T N -1.841 112.849 114.554 0.226 0.000 2.922 264 T HA 0.323 4.673 4.350 -0.000 0.000 0.285 264 T C -2.394 172.414 174.700 0.181 0.000 1.005 264 T CA -2.000 60.196 62.100 0.158 0.000 1.061 264 T CB 1.678 70.666 68.868 0.199 0.000 1.007 264 T HN 0.234 nan 8.240 nan 0.000 0.502 265 P HA -0.132 nan 4.420 nan 0.000 0.215 265 P C 1.267 178.800 177.300 0.389 0.000 1.153 265 P CA 1.334 64.556 63.100 0.203 0.000 0.853 265 P CB -0.129 31.641 31.700 0.117 0.000 0.788 266 H N -0.217 119.092 119.070 0.398 0.000 2.319 266 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 266 H C 2.084 177.647 175.328 0.392 0.000 1.092 266 H CA 1.868 58.259 56.048 0.572 0.000 1.302 266 H CB -0.367 29.693 29.762 0.496 0.000 1.373 266 H HN 0.087 nan 8.280 nan 0.000 0.497 267 Q N -0.157 119.878 119.800 0.391 0.000 2.112 267 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 267 Q C 2.454 178.491 176.000 0.061 0.000 0.987 267 Q CA 1.742 57.685 55.803 0.233 0.000 0.858 267 Q CB -0.024 28.846 28.738 0.220 0.000 0.905 267 Q HN 0.544 nan 8.270 nan 0.000 0.420 268 L N -0.281 120.966 121.223 0.039 0.000 2.156 268 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 268 L C 2.231 179.034 176.870 -0.112 0.000 1.095 268 L CA 0.321 55.127 54.840 -0.057 0.000 0.770 268 L CB -0.228 41.816 42.059 -0.025 0.000 0.914 268 L HN 0.243 nan 8.230 nan 0.000 0.439 269 L N -0.962 120.162 121.223 -0.164 0.000 2.102 269 L HA -0.024 4.316 4.340 -0.000 0.000 0.202 269 L C 1.815 178.383 176.870 -0.504 0.000 1.076 269 L CA 1.739 56.317 54.840 -0.437 0.000 0.761 269 L CB -0.245 41.331 42.059 -0.806 0.000 0.921 269 L HN 0.000 nan 8.230 nan 0.000 0.444 270 F N 0.255 120.031 119.950 -0.291 0.000 2.765 270 F HA 0.492 5.019 4.527 -0.000 0.000 0.302 270 F C 1.062 176.796 175.800 -0.111 0.000 1.111 270 F CA 0.368 58.227 58.000 -0.236 0.000 1.359 270 F CB -0.164 38.593 39.000 -0.405 0.000 1.097 270 F HN 0.129 nan 8.300 nan 0.000 0.577 271 G N 0.579 109.401 108.800 0.037 0.000 3.225 271 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.686 271 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.686 271 G C 0.444 175.366 174.900 0.038 0.000 1.105 271 G CA -0.666 44.446 45.100 0.020 0.000 0.831 271 G HN 0.175 nan 8.290 nan 0.000 0.578 272 I N 0.592 121.143 120.570 -0.032 0.000 2.286 272 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 272 I C 1.757 177.908 176.117 0.056 0.000 1.115 272 I CA 1.582 62.865 61.300 -0.028 0.000 1.392 272 I CB 0.031 37.912 38.000 -0.197 0.000 1.065 272 I HN 0.547 nan 8.210 nan 0.000 0.418 273 D N 0.022 120.449 120.400 0.044 0.000 2.363 273 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 273 D C 0.473 176.813 176.300 0.066 0.000 1.093 273 D CA 0.166 54.203 54.000 0.061 0.000 0.837 273 D CB 0.303 41.130 40.800 0.045 0.000 0.948 273 D HN 0.111 nan 8.370 nan 0.000 0.507 274 S N 1.009 116.756 115.700 0.078 0.000 2.560 274 S HA -0.016 4.454 4.470 -0.000 0.000 0.284 274 S C 0.489 175.135 174.600 0.078 0.000 1.327 274 S CA -0.337 57.911 58.200 0.079 0.000 1.055 274 S CB 0.840 64.102 63.200 0.104 0.000 0.868 274 S HN 0.232 nan 8.310 nan 0.000 0.506 275 N N 2.222 120.950 118.700 0.047 0.000 2.416 275 N HA 0.038 4.778 4.740 -0.000 0.000 0.265 275 N C 0.291 175.797 175.510 -0.007 0.000 1.195 275 N CA -0.228 52.838 53.050 0.026 0.000 0.943 275 N CB 0.411 38.904 38.487 0.010 0.000 1.115 275 N HN 0.661 nan 8.380 nan 0.000 0.481 276 T N 1.245 115.794 114.554 -0.009 0.000 2.882 276 T HA 0.288 4.638 4.350 -0.000 0.000 0.287 276 T C -1.382 173.114 174.700 -0.340 0.000 1.014 276 T CA -1.428 60.600 62.100 -0.120 0.000 1.049 276 T CB 1.447 70.334 68.868 0.031 0.000 1.001 276 T HN 0.380 nan 8.240 nan 0.000 0.525 277 P HA 0.116 nan 4.420 nan 0.000 0.239 277 P C -0.496 176.400 177.300 -0.673 0.000 1.184 277 P CA 0.185 62.864 63.100 -0.700 0.000 0.760 277 P CB -0.284 30.941 31.700 -0.792 0.000 0.884 278 F N -0.033 119.872 119.950 -0.075 0.000 2.405 278 F HA 0.527 5.054 4.527 -0.000 0.000 0.355 278 F C 1.671 177.449 175.800 -0.037 0.000 1.121 278 F CA -1.080 56.882 58.000 -0.064 0.000 1.112 278 F CB 0.434 39.383 39.000 -0.085 0.000 1.126 278 F HN -0.173 nan 8.300 nan 0.000 0.481 279 A N 2.910 125.799 122.820 0.116 0.000 1.897 279 A HA -0.125 4.194 4.320 -0.000 0.000 0.215 279 A C 0.853 178.482 177.584 0.075 0.000 1.181 279 A CA 0.898 52.974 52.037 0.066 0.000 0.620 279 A CB -0.451 18.573 19.000 0.040 0.000 0.821 279 A HN 0.801 nan 8.150 nan 0.000 0.443 280 N N -0.147 118.605 118.700 0.087 0.000 2.626 280 N HA 0.158 4.898 4.740 -0.000 0.000 0.242 280 N C 0.368 175.902 175.510 0.040 0.000 1.005 280 N CA -0.436 52.645 53.050 0.051 0.000 0.905 280 N CB 0.457 38.959 38.487 0.025 0.000 1.128 280 N HN 0.105 nan 8.380 nan 0.000 0.512 281 Q N 1.114 120.939 119.800 0.042 0.000 2.297 281 Q HA -0.153 4.187 4.340 -0.000 0.000 0.208 281 Q C 0.367 176.327 176.000 -0.066 0.000 0.981 281 Q CA 1.320 57.122 55.803 -0.002 0.000 0.876 281 Q CB 0.211 28.971 28.738 0.036 0.000 0.921 281 Q HN 0.727 nan 8.270 nan 0.000 0.446 282 D N -0.964 119.410 120.400 -0.043 0.000 2.216 282 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 282 D C 1.800 178.059 176.300 -0.069 0.000 0.960 282 D CA 1.645 55.614 54.000 -0.052 0.000 0.861 282 D CB 0.276 41.057 40.800 -0.031 0.000 0.985 282 D HN 0.388 nan 8.370 nan 0.000 0.493 283 T N -1.631 112.887 114.554 -0.060 0.000 3.057 283 T HA 0.105 4.455 4.350 -0.000 0.000 0.254 283 T C 1.489 176.131 174.700 -0.097 0.000 1.094 283 T CA -0.059 62.004 62.100 -0.062 0.000 1.088 283 T CB 0.180 69.029 68.868 -0.032 0.000 0.934 283 T HN 0.166 nan 8.240 nan 0.000 0.497 284 L N 1.146 122.288 121.223 -0.136 0.000 4.040 284 L HA -0.225 4.114 4.340 -0.000 0.000 0.410 284 L C -0.228 176.632 176.870 -0.015 0.000 1.187 284 L CA 0.658 55.363 54.840 -0.224 0.000 0.956 284 L CB -2.261 39.535 42.059 -0.438 0.000 2.022 284 L HN 0.339 nan 8.230 nan 0.000 0.897 285 D N -2.074 118.342 120.400 0.027 0.000 3.059 285 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 285 D C 0.104 176.417 176.300 0.021 0.000 1.169 285 D CA 0.968 54.997 54.000 0.048 0.000 0.902 285 D CB -0.614 40.246 40.800 0.099 0.000 1.116 285 D HN 0.180 nan 8.370 nan 0.000 0.417 286 L N 0.449 121.667 121.223 -0.007 0.000 2.397 286 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 286 L C 2.111 178.975 176.870 -0.010 0.000 1.148 286 L CA 1.098 55.929 54.840 -0.015 0.000 0.825 286 L CB 1.091 43.129 42.059 -0.036 0.000 1.117 286 L HN 0.197 nan 8.230 nan 0.000 0.456 287 T N -1.388 113.161 114.554 -0.007 0.000 3.010 287 T HA 0.238 4.588 4.350 -0.000 0.000 0.252 287 T C 0.795 175.490 174.700 -0.007 0.000 0.963 287 T CA -0.425 61.672 62.100 -0.006 0.000 0.952 287 T CB 0.090 68.958 68.868 -0.001 0.000 1.182 287 T HN 0.349 nan 8.240 nan 0.000 0.495 288 R N 2.077 122.572 120.500 -0.008 0.000 2.442 288 R HA 0.292 4.632 4.340 -0.000 0.000 0.291 288 R C 0.966 177.260 176.300 -0.010 0.000 1.069 288 R CA -0.462 55.634 56.100 -0.008 0.000 1.022 288 R CB 0.681 30.977 30.300 -0.007 0.000 0.976 288 R HN 0.138 nan 8.270 nan 0.000 0.443 289 E N 2.797 122.992 120.200 -0.008 0.000 2.085 289 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 289 E C 1.578 178.172 176.600 -0.010 0.000 0.994 289 E CA 1.904 58.299 56.400 -0.009 0.000 0.801 289 E CB 0.091 29.787 29.700 -0.006 0.000 0.743 289 E HN 0.707 nan 8.360 nan 0.000 0.453 290 E N 0.326 120.522 120.200 -0.007 0.000 2.204 290 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 290 E C 1.757 178.350 176.600 -0.011 0.000 0.989 290 E CA 0.917 57.314 56.400 -0.006 0.000 0.824 290 E CB -0.164 29.536 29.700 -0.000 0.000 0.756 290 E HN 0.287 nan 8.360 nan 0.000 0.477 291 E N 1.049 121.239 120.200 -0.016 0.000 2.051 291 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 291 E C 2.221 178.802 176.600 -0.032 0.000 0.979 291 E CA 0.629 57.014 56.400 -0.025 0.000 0.803 291 E CB -0.059 29.626 29.700 -0.026 0.000 0.761 291 E HN 0.241 nan 8.360 nan 0.000 0.451 292 L N 1.382 122.588 121.223 -0.028 0.000 2.042 292 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 292 L C 2.713 179.565 176.870 -0.030 0.000 1.076 292 L CA 1.518 56.339 54.840 -0.031 0.000 0.749 292 L CB -0.543 41.501 42.059 -0.025 0.000 0.893 292 L HN 0.202 nan 8.230 nan 0.000 0.432 293 S N -0.525 115.161 115.700 -0.023 0.000 2.402 293 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 293 S C 1.970 176.555 174.600 -0.025 0.000 1.021 293 S CA 0.705 58.893 58.200 -0.021 0.000 0.974 293 S CB -0.572 62.620 63.200 -0.014 0.000 0.800 293 S HN 0.368 nan 8.310 nan 0.000 0.484 294 L N 0.235 121.442 121.223 -0.027 0.000 2.056 294 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 294 L C 2.540 179.383 176.870 -0.046 0.000 1.078 294 L CA 1.247 56.067 54.840 -0.033 0.000 0.749 294 L CB -0.384 41.656 42.059 -0.031 0.000 0.901 294 L HN 0.374 nan 8.230 nan 0.000 0.433 295 L N 0.239 121.431 121.223 -0.052 0.000 2.017 295 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 295 L C 2.510 179.348 176.870 -0.052 0.000 1.073 295 L CA 2.290 57.092 54.840 -0.065 0.000 0.745 295 L CB -0.666 41.349 42.059 -0.074 0.000 0.894 295 L HN 0.394 nan 8.230 nan 0.000 0.432 296 Q N -0.397 119.379 119.800 -0.040 0.000 2.119 296 Q HA -0.247 4.093 4.340 -0.000 0.000 0.201 296 Q C 2.109 178.093 176.000 -0.025 0.000 0.972 296 Q CA 2.128 57.913 55.803 -0.030 0.000 0.847 296 Q CB -0.608 28.115 28.738 -0.026 0.000 0.903 296 Q HN 0.691 nan 8.270 nan 0.000 0.433 297 E N 0.147 120.329 120.200 -0.030 0.000 2.077 297 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 297 E C 1.875 178.451 176.600 -0.039 0.000 0.989 297 E CA 1.486 57.868 56.400 -0.030 0.000 0.800 297 E CB -0.136 29.545 29.700 -0.031 0.000 0.746 297 E HN 0.583 nan 8.360 nan 0.000 0.452 298 I N 0.531 121.069 120.570 -0.053 0.000 2.252 298 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 298 I C 2.590 178.672 176.117 -0.058 0.000 1.102 298 I CA 0.764 62.019 61.300 -0.076 0.000 1.385 298 I CB -0.244 37.699 38.000 -0.094 0.000 1.064 298 I HN 0.054 nan 8.210 nan 0.000 0.414 299 R N 0.545 121.028 120.500 -0.028 0.000 2.105 299 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 299 R C 2.333 178.671 176.300 0.063 0.000 1.135 299 R CA 2.109 58.219 56.100 0.016 0.000 0.967 299 R CB -1.032 29.272 30.300 0.007 0.000 0.861 299 R HN 0.517 nan 8.270 nan 0.000 0.442 300 T N -2.848 111.730 114.554 0.041 0.000 3.054 300 T HA 0.091 4.441 4.350 -0.000 0.000 0.259 300 T C 1.803 176.565 174.700 0.102 0.000 1.092 300 T CA 0.819 62.961 62.100 0.070 0.000 1.121 300 T CB 0.192 69.073 68.868 0.022 0.000 0.912 300 T HN 0.014 nan 8.240 nan 0.000 0.489 301 S N 0.363 116.083 115.700 0.033 0.000 2.497 301 S HA 0.398 4.868 4.470 -0.000 0.000 0.218 301 S C 1.706 176.252 174.600 -0.090 0.000 1.023 301 S CA -0.388 57.811 58.200 -0.002 0.000 0.913 301 S CB -0.183 62.995 63.200 -0.036 0.000 0.800 301 S HN 0.292 nan 8.310 nan 0.000 0.505 302 L N 0.260 121.378 121.223 -0.175 0.000 2.013 302 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 302 L C 0.839 177.291 176.870 -0.696 0.000 1.073 302 L CA 1.718 56.275 54.840 -0.471 0.000 0.753 302 L CB -0.133 41.573 42.059 -0.588 0.000 0.890 302 L HN 0.406 nan 8.230 nan 0.000 0.432 303 Y N -1.941 118.201 120.300 -0.264 0.000 2.681 303 Y HA 0.290 4.840 4.550 -0.000 0.000 0.267 303 Y C 0.243 175.694 175.900 -0.748 0.000 1.166 303 Y CA -0.677 57.143 58.100 -0.466 0.000 1.209 303 Y CB 0.073 38.258 38.460 -0.458 0.000 1.161 303 Y HN 0.175 nan 8.280 nan 0.000 0.534 304 H N 0.000 119.103 119.070 0.055 0.000 2.539 304 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 304 H CA 0.000 56.070 56.048 0.036 0.000 1.023 304 H CB 0.000 29.785 29.762 0.039 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496