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 1os9_1_A DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.273 176.300 -0.045 0.000 1.140 104 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 104 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 105 M N 1.867 121.433 119.600 -0.057 0.000 2.777 105 M HA 0.873 5.353 4.480 -0.000 0.000 0.307 105 M C 0.057 176.308 176.300 -0.083 0.000 1.228 105 M CA -0.406 54.854 55.300 -0.067 0.000 0.871 105 M CB 1.735 34.296 32.600 -0.065 0.000 1.721 105 M HN 0.745 nan 8.290 nan 0.000 0.487 106 G N 1.088 109.834 108.800 -0.090 0.000 2.684 106 G HA2 0.496 4.456 3.960 -0.000 0.000 0.255 106 G HA3 0.496 4.456 3.960 -0.000 0.000 0.255 106 G C -2.466 172.361 174.900 -0.122 0.000 1.219 106 G CA -0.965 44.074 45.100 -0.101 0.000 0.901 106 G HN 0.675 nan 8.290 nan 0.000 0.548 107 P HA 0.308 nan 4.420 nan 0.000 0.272 107 P C -0.183 176.999 177.300 -0.197 0.000 1.240 107 P CA -0.176 62.829 63.100 -0.157 0.000 0.791 107 P CB 1.244 32.846 31.700 -0.164 0.000 0.978 108 V N -2.976 116.827 119.914 -0.186 0.000 2.960 108 V HA 0.521 4.641 4.120 -0.000 0.000 0.315 108 V C -0.625 175.425 176.094 -0.074 0.000 1.087 108 V CA -1.439 60.783 62.300 -0.130 0.000 0.982 108 V CB 1.123 32.800 31.823 -0.243 0.000 1.039 108 V HN 0.456 nan 8.190 nan 0.000 0.437 109 W N 1.480 122.957 121.300 0.295 0.000 2.264 109 W HA 0.412 5.072 4.660 0.000 0.000 0.331 109 W C 1.252 177.895 176.519 0.207 0.000 1.364 109 W CA -0.383 57.097 57.345 0.224 0.000 1.253 109 W CB 0.441 30.025 29.460 0.206 0.000 1.215 109 W HN 0.500 nan 8.180 nan 0.000 0.561 110 R N 3.728 124.430 120.500 0.337 0.000 2.831 110 R HA 0.145 4.485 4.340 -0.000 0.000 0.337 110 R C -0.207 176.178 176.300 0.142 0.000 1.200 110 R CA -0.210 56.006 56.100 0.194 0.000 1.088 110 R CB -0.342 30.018 30.300 0.100 0.000 1.397 110 R HN 0.503 nan 8.270 nan 0.000 0.581 111 K N -1.805 118.703 120.400 0.179 0.000 2.578 111 K HA 0.290 4.610 4.320 -0.000 0.000 0.287 111 K C -0.431 176.212 176.600 0.072 0.000 1.010 111 K CA -0.896 55.413 56.287 0.036 0.000 0.889 111 K CB 1.097 33.637 32.500 0.067 0.000 1.514 111 K HN -0.040 nan 8.250 nan 0.000 0.424 112 H N -0.886 118.101 119.070 -0.140 0.000 2.476 112 H HA 0.144 4.700 4.556 -0.000 0.000 0.292 112 H C -0.204 174.886 175.328 -0.397 0.000 1.019 112 H CA -0.063 55.801 56.048 -0.308 0.000 1.330 112 H CB 0.352 29.852 29.762 -0.437 0.000 1.451 112 H HN 0.320 nan 8.280 nan 0.000 0.535 113 Y N 1.486 121.746 120.300 -0.067 0.000 2.404 113 Y HA 0.266 4.816 4.550 -0.000 0.000 0.344 113 Y C -0.229 175.536 175.900 -0.225 0.000 0.995 113 Y CA -0.447 57.552 58.100 -0.168 0.000 1.201 113 Y CB 0.673 39.071 38.460 -0.102 0.000 1.151 113 Y HN -0.011 nan 8.280 nan 0.000 0.517 114 I N 3.372 123.837 120.570 -0.176 0.000 2.509 114 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 114 I C -0.285 175.756 176.117 -0.127 0.000 1.020 114 I CA -0.774 60.369 61.300 -0.262 0.000 1.088 114 I CB 2.344 40.069 38.000 -0.457 0.000 1.267 114 I HN 0.515 nan 8.210 nan 0.000 0.430 115 T N 2.110 116.591 114.554 -0.122 0.000 2.925 115 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 115 T C -0.759 173.928 174.700 -0.021 0.000 1.021 115 T CA -0.614 61.428 62.100 -0.097 0.000 1.042 115 T CB 1.571 70.371 68.868 -0.113 0.000 1.037 115 T HN 0.500 nan 8.240 nan 0.000 0.481 116 Y N -0.451 119.755 120.300 -0.156 0.000 2.570 116 Y HA 0.838 5.388 4.550 -0.000 0.000 0.345 116 Y C -0.482 175.403 175.900 -0.025 0.000 1.014 116 Y CA -1.620 56.427 58.100 -0.089 0.000 1.063 116 Y CB 1.745 40.119 38.460 -0.142 0.000 1.272 116 Y HN 0.949 nan 8.280 nan 0.000 0.477 117 R N 2.742 123.340 120.500 0.163 0.000 2.621 117 R HA 0.601 4.941 4.340 -0.000 0.000 0.284 117 R C -1.893 174.502 176.300 0.158 0.000 0.998 117 R CA -0.768 55.373 56.100 0.069 0.000 0.895 117 R CB 1.549 31.872 30.300 0.038 0.000 1.195 117 R HN 0.955 nan 8.270 nan 0.000 0.450 118 I N 4.525 125.159 120.570 0.107 0.000 2.322 118 I HA 0.033 4.203 4.170 -0.000 0.000 0.292 118 I C 1.090 177.162 176.117 -0.075 0.000 1.060 118 I CA -0.200 61.099 61.300 -0.002 0.000 1.309 118 I CB 1.166 39.095 38.000 -0.119 0.000 1.415 118 I HN 0.779 nan 8.210 nan 0.000 0.492 119 N N 5.678 124.368 118.700 -0.016 0.000 2.188 119 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 119 N C 0.104 175.613 175.510 -0.002 0.000 1.018 119 N CA 1.074 54.133 53.050 0.016 0.000 0.858 119 N CB 0.303 38.818 38.487 0.047 0.000 0.989 119 N HN 0.818 nan 8.380 nan 0.000 0.426 120 N N -2.389 116.275 118.700 -0.061 0.000 3.127 120 N HA 0.032 4.772 4.740 -0.000 0.000 0.239 120 N C -1.954 173.474 175.510 -0.136 0.000 1.407 120 N CA -0.587 52.454 53.050 -0.016 0.000 0.891 120 N CB 0.368 38.911 38.487 0.094 0.000 1.447 120 N HN -0.064 nan 8.380 nan 0.000 0.507 121 Y N -0.194 120.110 120.300 0.007 0.000 2.409 121 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 121 Y C 1.068 176.705 175.900 -0.438 0.000 1.033 121 Y CA -0.513 57.455 58.100 -0.221 0.000 1.094 121 Y CB 1.955 40.324 38.460 -0.152 0.000 1.210 121 Y HN 0.599 nan 8.280 nan 0.000 0.456 122 T N 4.732 118.733 114.554 -0.922 0.000 2.901 122 T HA 0.111 4.461 4.350 -0.000 0.000 0.301 122 T C -1.501 173.047 174.700 -0.254 0.000 1.012 122 T CA -1.466 60.249 62.100 -0.642 0.000 1.135 122 T CB 0.630 68.939 68.868 -0.931 0.000 0.936 122 T HN 0.520 nan 8.240 nan 0.000 0.539 123 P HA 0.098 nan 4.420 nan 0.000 0.245 123 P C 0.431 177.720 177.300 -0.020 0.000 1.212 123 P CA 0.282 63.359 63.100 -0.038 0.000 0.774 123 P CB 0.283 31.989 31.700 0.010 0.000 0.999 124 D N -0.236 120.137 120.400 -0.045 0.000 2.218 124 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 124 D C 1.166 177.387 176.300 -0.132 0.000 0.976 124 D CA 1.233 55.190 54.000 -0.071 0.000 0.853 124 D CB -0.107 40.516 40.800 -0.295 0.000 0.939 124 D HN 0.303 nan 8.370 nan 0.000 0.481 125 M N -0.109 119.412 119.600 -0.132 0.000 2.761 125 M HA 0.247 4.727 4.480 -0.000 0.000 0.305 125 M C -0.311 175.943 176.300 -0.077 0.000 1.235 125 M CA -0.929 54.309 55.300 -0.105 0.000 0.850 125 M CB 1.803 34.334 32.600 -0.116 0.000 1.744 125 M HN -0.341 nan 8.290 nan 0.000 0.480 126 N N 1.952 120.618 118.700 -0.057 0.000 2.412 126 N HA -0.032 4.708 4.740 -0.000 0.000 0.258 126 N C 0.709 176.161 175.510 -0.097 0.000 1.236 126 N CA 0.200 53.208 53.050 -0.070 0.000 0.882 126 N CB 0.716 39.171 38.487 -0.053 0.000 1.066 126 N HN 0.579 nan 8.380 nan 0.000 0.465 127 R N 2.791 123.183 120.500 -0.180 0.000 2.103 127 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 127 R C 0.942 177.135 176.300 -0.180 0.000 1.142 127 R CA 1.760 57.652 56.100 -0.347 0.000 0.960 127 R CB -0.141 29.771 30.300 -0.646 0.000 0.858 127 R HN 0.585 nan 8.270 nan 0.000 0.439 128 E N 0.299 120.436 120.200 -0.105 0.000 2.204 128 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 128 E C 1.432 178.074 176.600 0.069 0.000 0.989 128 E CA 1.425 57.820 56.400 -0.008 0.000 0.824 128 E CB -0.034 29.655 29.700 -0.019 0.000 0.756 128 E HN 0.339 nan 8.360 nan 0.000 0.477 129 D N -0.946 119.474 120.400 0.034 0.000 2.194 129 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 129 D C 1.876 178.257 176.300 0.136 0.000 0.964 129 D CA 0.527 54.568 54.000 0.068 0.000 0.846 129 D CB 0.021 40.827 40.800 0.009 0.000 0.962 129 D HN 0.067 nan 8.370 nan 0.000 0.490 130 V N 1.786 121.770 119.914 0.117 0.000 2.255 130 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 130 V C 1.969 178.199 176.094 0.226 0.000 1.051 130 V CA 1.750 64.146 62.300 0.160 0.000 1.018 130 V CB -0.435 31.537 31.823 0.248 0.000 0.641 130 V HN 0.075 nan 8.190 nan 0.000 0.445 131 D N -1.001 119.577 120.400 0.298 0.000 2.116 131 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 131 D C 1.948 178.403 176.300 0.258 0.000 0.998 131 D CA 2.051 56.230 54.000 0.298 0.000 0.836 131 D CB -0.378 40.579 40.800 0.262 0.000 0.951 131 D HN 0.605 nan 8.370 nan 0.000 0.449 132 Y N 1.278 121.644 120.300 0.110 0.000 2.163 132 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 132 Y C 2.317 178.270 175.900 0.089 0.000 1.136 132 Y CA 1.869 60.021 58.100 0.085 0.000 1.147 132 Y CB -0.267 38.219 38.460 0.042 0.000 0.987 132 Y HN -0.044 nan 8.280 nan 0.000 0.509 133 A N 0.392 123.378 122.820 0.277 0.000 1.902 133 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 133 A C 2.099 179.746 177.584 0.105 0.000 1.181 133 A CA 1.885 54.054 52.037 0.219 0.000 0.623 133 A CB -0.866 18.255 19.000 0.202 0.000 0.818 133 A HN 0.506 nan 8.150 nan 0.000 0.443 134 I N -0.565 120.031 120.570 0.044 0.000 2.252 134 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 134 I C 2.498 178.618 176.117 0.005 0.000 1.102 134 I CA 1.576 62.844 61.300 -0.053 0.000 1.385 134 I CB -1.289 36.704 38.000 -0.012 0.000 1.064 134 I HN 0.429 nan 8.210 nan 0.000 0.414 135 R N 1.386 121.945 120.500 0.099 0.000 2.091 135 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 135 R C 2.268 178.596 176.300 0.047 0.000 1.136 135 R CA 2.020 58.205 56.100 0.141 0.000 0.959 135 R CB -0.105 30.260 30.300 0.107 0.000 0.856 135 R HN 0.122 nan 8.270 nan 0.000 0.437 136 K N -0.283 120.057 120.400 -0.100 0.000 2.217 136 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 136 K C 1.665 178.358 176.600 0.155 0.000 1.051 136 K CA 1.216 57.457 56.287 -0.077 0.000 0.952 136 K CB 0.009 32.321 32.500 -0.314 0.000 0.736 136 K HN 0.276 nan 8.250 nan 0.000 0.453 137 A N -0.206 122.664 122.820 0.083 0.000 1.929 137 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 137 A C 1.884 179.329 177.584 -0.231 0.000 1.176 137 A CA 0.925 52.852 52.037 -0.184 0.000 0.628 137 A CB -0.685 18.066 19.000 -0.416 0.000 0.816 137 A HN 0.348 nan 8.150 nan 0.000 0.444 138 F N -0.099 119.731 119.950 -0.200 0.000 2.186 138 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 138 F C 2.636 178.434 175.800 -0.004 0.000 1.090 138 F CA 1.708 59.519 58.000 -0.314 0.000 1.307 138 F CB -0.213 38.454 39.000 -0.554 0.000 1.019 138 F HN 0.309 nan 8.300 nan 0.000 0.489 139 Q N 0.430 120.366 119.800 0.228 0.000 2.135 139 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 139 Q C 2.224 178.309 176.000 0.142 0.000 0.981 139 Q CA 1.716 57.640 55.803 0.201 0.000 0.856 139 Q CB -0.195 28.609 28.738 0.110 0.000 0.902 139 Q HN 0.280 nan 8.270 nan 0.000 0.425 140 V N -0.334 119.603 119.914 0.038 0.000 2.324 140 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 140 V C 1.472 177.490 176.094 -0.127 0.000 1.060 140 V CA 2.159 64.400 62.300 -0.098 0.000 1.042 140 V CB -0.565 31.082 31.823 -0.292 0.000 0.650 140 V HN 0.529 nan 8.190 nan 0.000 0.450 141 W N -1.146 120.229 121.300 0.125 0.000 2.576 141 W HA 0.035 4.695 4.660 -0.000 0.000 0.275 141 W C 2.767 179.427 176.519 0.235 0.000 1.241 141 W CA 0.633 58.072 57.345 0.157 0.000 1.328 141 W CB -0.304 29.230 29.460 0.123 0.000 1.092 141 W HN -0.017 nan 8.180 nan 0.000 0.586 142 S N 0.746 116.765 115.700 0.533 0.000 2.382 142 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 142 S C 1.538 176.250 174.600 0.187 0.000 1.027 142 S CA 1.326 59.741 58.200 0.359 0.000 0.991 142 S CB -0.433 62.980 63.200 0.356 0.000 0.823 142 S HN 0.252 nan 8.310 nan 0.000 0.469 143 N N 1.241 120.039 118.700 0.163 0.000 2.348 143 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 143 N C 1.304 176.867 175.510 0.088 0.000 1.019 143 N CA 1.346 54.453 53.050 0.096 0.000 0.880 143 N CB -0.173 38.354 38.487 0.066 0.000 0.965 143 N HN 0.517 nan 8.380 nan 0.000 0.437 144 V N -3.451 116.542 119.914 0.131 0.000 3.276 144 V HA 0.367 4.487 4.120 -0.000 0.000 0.319 144 V C 0.417 176.598 176.094 0.146 0.000 1.427 144 V CA 0.007 62.384 62.300 0.129 0.000 1.102 144 V CB -0.104 31.807 31.823 0.147 0.000 1.020 144 V HN 0.174 nan 8.190 nan 0.000 0.456 145 T N -3.400 111.228 114.554 0.123 0.000 2.812 145 T HA 0.598 4.948 4.350 -0.000 0.000 0.294 145 T C -2.810 171.860 174.700 -0.051 0.000 1.159 145 T CA -1.104 61.041 62.100 0.076 0.000 1.008 145 T CB 1.775 70.700 68.868 0.095 0.000 1.289 145 T HN -0.009 nan 8.240 nan 0.000 0.514 146 P HA 0.284 nan 4.420 nan 0.000 0.255 146 P C -0.036 176.926 177.300 -0.563 0.000 1.301 146 P CA -0.195 62.661 63.100 -0.408 0.000 0.817 146 P CB -0.151 31.178 31.700 -0.618 0.000 1.259 147 L N 0.206 121.184 121.223 -0.408 0.000 2.395 147 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 147 L C 0.740 177.244 176.870 -0.611 0.000 1.133 147 L CA -0.208 54.289 54.840 -0.572 0.000 0.812 147 L CB 0.542 42.202 42.059 -0.665 0.000 1.125 147 L HN -0.185 nan 8.230 nan 0.000 0.452 148 K N 2.538 122.517 120.400 -0.701 0.000 2.422 148 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 148 K C -1.547 174.678 176.600 -0.625 0.000 0.933 148 K CA -0.512 55.498 56.287 -0.463 0.000 0.798 148 K CB 2.284 34.717 32.500 -0.111 0.000 1.238 148 K HN 0.156 nan 8.250 nan 0.000 0.428 149 F N 0.895 120.835 119.950 -0.016 0.000 2.482 149 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 149 F C 0.161 175.931 175.800 -0.051 0.000 1.115 149 F CA -0.681 57.244 58.000 -0.124 0.000 0.955 149 F CB 2.163 40.939 39.000 -0.375 0.000 1.136 149 F HN 0.430 nan 8.300 nan 0.000 0.452 150 S N 1.517 117.241 115.700 0.041 0.000 2.541 150 S HA 0.572 5.042 4.470 -0.000 0.000 0.280 150 S C -1.064 173.228 174.600 -0.514 0.000 1.112 150 S CA -1.186 56.939 58.200 -0.126 0.000 0.925 150 S CB 2.007 65.134 63.200 -0.122 0.000 1.067 150 S HN 0.632 nan 8.310 nan 0.000 0.479 151 K N 2.381 122.332 120.400 -0.747 0.000 2.276 151 K HA 0.563 4.883 4.320 -0.000 0.000 0.283 151 K C -0.267 176.069 176.600 -0.439 0.000 1.044 151 K CA -0.690 54.989 56.287 -1.013 0.000 0.944 151 K CB 0.249 32.301 32.500 -0.748 0.000 1.012 151 K HN 0.777 nan 8.250 nan 0.000 0.472 152 I N 0.575 120.939 120.570 -0.344 0.000 2.846 152 I HA 0.439 4.609 4.170 -0.000 0.000 0.307 152 I C -0.241 175.810 176.117 -0.109 0.000 1.053 152 I CA -1.020 60.175 61.300 -0.174 0.000 1.050 152 I CB 2.159 40.081 38.000 -0.131 0.000 1.239 152 I HN 0.522 nan 8.210 nan 0.000 0.439 153 N N 1.030 119.695 118.700 -0.058 0.000 2.257 153 N HA 0.147 4.887 4.740 -0.000 0.000 0.200 153 N C -0.180 175.328 175.510 -0.003 0.000 1.163 153 N CA 0.466 53.507 53.050 -0.015 0.000 0.891 153 N CB 0.961 39.449 38.487 0.002 0.000 1.067 153 N HN 0.895 nan 8.380 nan 0.000 0.497 154 T N -2.781 111.763 114.554 -0.016 0.000 2.812 154 T HA 0.743 5.093 4.350 -0.000 0.000 0.294 154 T C 0.250 174.941 174.700 -0.014 0.000 1.159 154 T CA -0.439 61.657 62.100 -0.006 0.000 1.008 154 T CB 2.314 71.180 68.868 -0.004 0.000 1.289 154 T HN 0.233 nan 8.240 nan 0.000 0.514 155 G N 0.490 109.287 108.800 -0.006 0.000 2.746 155 G HA2 0.125 4.085 3.960 -0.000 0.000 0.685 155 G HA3 0.125 4.085 3.960 -0.000 0.000 0.685 155 G C -0.537 174.363 174.900 -0.001 0.000 1.350 155 G CA -0.412 44.683 45.100 -0.008 0.000 0.837 155 G HN 0.987 nan 8.290 nan 0.000 0.564 156 M N 1.396 120.999 119.600 0.005 0.000 2.120 156 M HA 0.605 5.085 4.480 -0.000 0.000 0.354 156 M C 0.671 176.979 176.300 0.014 0.000 1.287 156 M CA 0.047 55.358 55.300 0.018 0.000 1.103 156 M CB 0.358 32.974 32.600 0.025 0.000 1.623 156 M HN 1.591 nan 8.290 nan 0.000 0.471 157 A N 4.495 127.328 122.820 0.022 0.000 2.282 157 A HA 0.389 4.709 4.320 -0.000 0.000 0.319 157 A C 0.610 178.221 177.584 0.044 0.000 1.121 157 A CA -0.604 51.441 52.037 0.014 0.000 0.836 157 A CB 0.548 19.559 19.000 0.018 0.000 1.146 157 A HN 0.867 nan 8.150 nan 0.000 0.494 158 D N 0.161 120.564 120.400 0.006 0.000 2.097 158 D HA -0.022 4.618 4.640 -0.000 0.000 0.197 158 D C 0.227 176.595 176.300 0.113 0.000 0.984 158 D CA 1.652 55.656 54.000 0.007 0.000 0.826 158 D CB 0.016 40.621 40.800 -0.325 0.000 0.973 158 D HN 0.502 nan 8.370 nan 0.000 0.460 159 I N 1.764 122.397 120.570 0.104 0.000 2.354 159 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 159 I C -0.603 175.656 176.117 0.235 0.000 1.007 159 I CA -0.817 60.614 61.300 0.217 0.000 1.167 159 I CB 1.856 40.021 38.000 0.275 0.000 1.320 159 I HN -0.152 nan 8.210 nan 0.000 0.458 160 L N 8.594 129.946 121.223 0.215 0.000 2.276 160 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 160 L C -0.438 176.573 176.870 0.235 0.000 1.061 160 L CA -0.093 54.868 54.840 0.203 0.000 0.807 160 L CB 1.351 43.512 42.059 0.170 0.000 1.177 160 L HN 0.273 nan 8.230 nan 0.000 0.429 161 V N 6.407 126.445 119.914 0.206 0.000 2.370 161 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 161 V C -0.191 175.954 176.094 0.084 0.000 1.029 161 V CA -0.463 61.939 62.300 0.169 0.000 0.870 161 V CB 1.456 33.355 31.823 0.127 0.000 0.984 161 V HN 0.570 nan 8.190 nan 0.000 0.451 162 V N 5.558 125.512 119.914 0.067 0.000 2.735 162 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 162 V C -0.830 175.150 176.094 -0.190 0.000 1.061 162 V CA -0.678 61.602 62.300 -0.033 0.000 0.913 162 V CB 2.083 33.809 31.823 -0.161 0.000 1.005 162 V HN 0.653 nan 8.190 nan 0.000 0.428 163 F N 2.687 122.634 119.950 -0.004 0.000 2.444 163 F HA 0.851 5.378 4.527 -0.000 0.000 0.342 163 F C 0.404 176.211 175.800 0.013 0.000 1.121 163 F CA -0.224 57.778 58.000 0.003 0.000 0.997 163 F CB 1.946 40.916 39.000 -0.050 0.000 1.130 163 F HN 0.654 nan 8.300 nan 0.000 0.454 164 A N 3.751 126.673 122.820 0.171 0.000 2.612 164 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 164 A C -1.255 176.460 177.584 0.219 0.000 1.075 164 A CA -1.163 50.962 52.037 0.147 0.000 0.680 164 A CB 1.732 20.745 19.000 0.022 0.000 1.279 164 A HN 0.792 nan 8.150 nan 0.000 0.411 165 R N 0.926 121.566 120.500 0.234 0.000 2.732 165 R HA 0.813 5.153 4.340 -0.000 0.000 0.278 165 R C 0.664 177.167 176.300 0.338 0.000 0.976 165 R CA -0.121 56.140 56.100 0.268 0.000 0.963 165 R CB 1.083 31.487 30.300 0.174 0.000 1.150 165 R HN 2.438 nan 8.270 nan 0.000 0.478 166 G N 1.022 110.054 108.800 0.386 0.000 2.564 166 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 166 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 166 G C -0.264 174.862 174.900 0.377 0.000 1.242 166 G CA -0.120 45.175 45.100 0.323 0.000 0.951 166 G HN 1.019 nan 8.290 nan 0.000 0.564 167 A N 0.884 123.832 122.820 0.214 0.000 2.401 167 A HA 0.628 4.948 4.320 -0.000 0.000 0.259 167 A C 0.739 178.410 177.584 0.145 0.000 1.103 167 A CA 0.954 53.052 52.037 0.102 0.000 0.789 167 A CB 0.012 19.027 19.000 0.025 0.000 1.035 167 A HN 2.003 nan 8.150 nan 0.000 0.491 168 H N 1.232 120.332 119.070 0.051 0.000 3.043 168 H HA 0.360 4.916 4.556 -0.000 0.000 0.244 168 H C 0.604 175.951 175.328 0.031 0.000 1.199 168 H CA 0.233 56.305 56.048 0.040 0.000 0.956 168 H CB -0.423 29.361 29.762 0.035 0.000 2.305 168 H HN 1.670 nan 8.280 nan 0.000 0.665 169 G N 1.609 110.327 108.800 -0.135 0.000 2.131 169 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 169 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 169 G C -0.440 174.420 174.900 -0.068 0.000 0.990 169 G CA 0.300 45.362 45.100 -0.063 0.000 0.671 169 G HN 0.800 nan 8.290 nan 0.000 0.521 170 D N -1.538 118.783 120.400 -0.132 0.000 2.758 170 D HA 0.543 5.183 4.640 -0.000 0.000 0.279 170 D C -0.028 176.244 176.300 -0.046 0.000 1.111 170 D CA -0.668 53.330 54.000 -0.004 0.000 1.109 170 D CB 0.077 41.002 40.800 0.207 0.000 1.428 170 D HN -0.194 nan 8.370 nan 0.000 0.586 171 D N -1.356 119.055 120.400 0.019 0.000 2.325 171 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 171 D C -0.309 175.669 176.300 -0.538 0.000 1.122 171 D CA 0.316 54.165 54.000 -0.251 0.000 0.850 171 D CB -0.136 40.473 40.800 -0.319 0.000 0.921 171 D HN 0.328 nan 8.370 nan 0.000 0.513 172 H N -0.112 118.857 119.070 -0.167 0.000 2.439 172 H HA 0.417 4.973 4.556 -0.000 0.000 0.230 172 H C 0.053 175.311 175.328 -0.117 0.000 1.420 172 H CA -0.630 55.312 56.048 -0.177 0.000 1.305 172 H CB 0.341 29.829 29.762 -0.456 0.000 1.667 172 H HN -0.031 nan 8.280 nan 0.000 0.515 173 A N 1.370 124.157 122.820 -0.056 0.000 2.587 173 A HA 0.084 4.404 4.320 -0.000 0.000 0.235 173 A C -0.061 177.613 177.584 0.149 0.000 1.044 173 A CA 0.280 52.328 52.037 0.017 0.000 0.754 173 A CB -0.130 18.895 19.000 0.041 0.000 0.968 173 A HN 0.300 nan 8.150 nan 0.000 0.509 174 F N 0.658 120.833 119.950 0.375 0.000 2.390 174 F HA 0.300 4.827 4.527 -0.000 0.000 0.307 174 F C 1.372 177.268 175.800 0.161 0.000 1.227 174 F CA 0.308 58.456 58.000 0.247 0.000 1.179 174 F CB 0.718 39.824 39.000 0.176 0.000 1.280 174 F HN 0.683 nan 8.300 nan 0.000 0.548 175 D N -1.152 119.478 120.400 0.383 0.000 2.620 175 D HA 0.350 4.990 4.640 -0.000 0.000 0.260 175 D C 0.590 176.973 176.300 0.138 0.000 1.367 175 D CA 0.327 54.454 54.000 0.211 0.000 0.805 175 D CB -0.002 40.909 40.800 0.185 0.000 1.096 175 D HN 0.776 nan 8.370 nan 0.000 0.488 176 G N 1.098 109.977 108.800 0.133 0.000 2.741 176 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 176 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 176 G C -0.500 174.410 174.900 0.017 0.000 1.364 176 G CA -0.444 44.697 45.100 0.068 0.000 0.866 176 G HN 0.522 nan 8.290 nan 0.000 0.555 177 K N 0.753 121.148 120.400 -0.008 0.000 2.401 177 K HA 0.505 4.825 4.320 -0.000 0.000 0.278 177 K C 1.312 177.882 176.600 -0.050 0.000 1.018 177 K CA 1.418 57.675 56.287 -0.050 0.000 0.981 177 K CB 0.037 32.507 32.500 -0.050 0.000 0.933 177 K HN 2.528 nan 8.250 nan 0.000 0.477 178 G N 2.462 111.208 108.800 -0.090 0.000 2.645 178 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.239 178 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.239 178 G C 0.570 175.453 174.900 -0.027 0.000 1.331 178 G CA -0.383 44.676 45.100 -0.069 0.000 0.890 178 G HN 1.501 nan 8.290 nan 0.000 0.572 179 G N -0.898 107.901 108.800 -0.002 0.000 2.583 179 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.292 179 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.292 179 G C 0.624 175.548 174.900 0.041 0.000 1.203 179 G CA 0.615 45.734 45.100 0.032 0.000 0.987 179 G HN 1.756 nan 8.290 nan 0.000 0.554 180 I N 2.110 122.738 120.570 0.097 0.000 2.598 180 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 180 I C 1.698 177.853 176.117 0.063 0.000 1.140 180 I CA -0.010 61.374 61.300 0.141 0.000 1.420 180 I CB 0.755 38.925 38.000 0.283 0.000 1.387 180 I HN 0.418 nan 8.210 nan 0.000 0.553 181 L N 6.427 127.671 121.223 0.035 0.000 2.354 181 L HA 0.384 4.724 4.340 -0.000 0.000 0.212 181 L C 0.762 177.645 176.870 0.021 0.000 1.091 181 L CA 0.178 55.008 54.840 -0.016 0.000 0.828 181 L CB -0.160 41.902 42.059 0.005 0.000 0.973 181 L HN 0.771 nan 8.230 nan 0.000 0.461 182 A N -0.840 122.008 122.820 0.046 0.000 2.567 182 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 182 A C -1.428 176.177 177.584 0.035 0.000 1.048 182 A CA -0.629 51.358 52.037 -0.083 0.000 0.661 182 A CB 0.936 19.736 19.000 -0.332 0.000 1.288 182 A HN 0.317 nan 8.150 nan 0.000 0.424 183 H N -1.018 118.065 119.070 0.020 0.000 2.990 183 H HA 0.900 5.456 4.556 -0.000 0.000 0.336 183 H C -0.665 174.452 175.328 -0.352 0.000 1.306 183 H CA -0.700 55.251 56.048 -0.161 0.000 1.118 183 H CB 1.653 31.269 29.762 -0.244 0.000 1.856 183 H HN 1.756 nan 8.280 nan 0.000 0.538 184 A N 1.046 123.709 122.820 -0.262 0.000 2.594 184 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 184 A C -2.050 175.208 177.584 -0.543 0.000 1.105 184 A CA -0.787 51.087 52.037 -0.271 0.000 0.694 184 A CB 1.612 20.567 19.000 -0.074 0.000 1.291 184 A HN 0.407 nan 8.150 nan 0.000 0.410 185 F N 0.785 120.610 119.950 -0.208 0.000 2.450 185 F HA 0.586 5.113 4.527 -0.000 0.000 0.332 185 F C 1.270 177.005 175.800 -0.108 0.000 1.093 185 F CA 0.008 57.889 58.000 -0.197 0.000 1.003 185 F CB 1.785 40.678 39.000 -0.180 0.000 1.151 185 F HN 0.797 nan 8.300 nan 0.000 0.474 186 G N 1.871 110.675 108.800 0.007 0.000 2.684 186 G HA2 0.334 4.294 3.960 -0.000 0.000 0.255 186 G HA3 0.334 4.294 3.960 -0.000 0.000 0.255 186 G C -2.731 172.102 174.900 -0.111 0.000 1.219 186 G CA -1.305 43.769 45.100 -0.044 0.000 0.901 186 G HN 0.346 nan 8.290 nan 0.000 0.548 187 P HA 0.324 nan 4.420 nan 0.000 0.263 187 P C 0.539 177.462 177.300 -0.629 0.000 1.175 187 P CA 1.325 63.883 63.100 -0.903 0.000 0.761 187 P CB 0.877 31.930 31.700 -1.079 0.000 0.794 188 G N 0.805 109.173 108.800 -0.721 0.000 2.341 188 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 188 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 188 G C -0.853 173.967 174.900 -0.132 0.000 1.298 188 G CA -0.298 44.602 45.100 -0.335 0.000 0.868 188 G HN 0.536 nan 8.290 nan 0.000 0.540 189 S N -0.652 115.023 115.700 -0.042 0.000 2.645 189 S HA 0.806 5.276 4.470 -0.000 0.000 0.266 189 S C 1.363 175.975 174.600 0.020 0.000 1.258 189 S CA 0.936 59.160 58.200 0.040 0.000 0.990 189 S CB 1.145 64.361 63.200 0.026 0.000 0.967 189 S HN 2.863 nan 8.310 nan 0.000 0.556 190 G N 1.356 110.180 108.800 0.039 0.000 2.531 190 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.274 190 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.274 190 G C 0.618 175.500 174.900 -0.031 0.000 1.159 190 G CA 0.233 45.332 45.100 -0.002 0.000 0.969 190 G HN 1.288 nan 8.290 nan 0.000 0.554 191 I N 3.253 123.741 120.570 -0.136 0.000 2.657 191 I HA 0.136 4.306 4.170 -0.000 0.000 0.261 191 I C 2.013 177.960 176.117 -0.283 0.000 1.212 191 I CA 1.249 62.360 61.300 -0.315 0.000 1.453 191 I CB -0.738 36.888 38.000 -0.624 0.000 1.092 191 I HN 0.834 nan 8.210 nan 0.000 0.452 192 G N 0.080 108.818 108.800 -0.104 0.000 2.321 192 G HA2 0.276 4.236 3.960 -0.000 0.000 0.237 192 G HA3 0.276 4.236 3.960 -0.000 0.000 0.237 192 G C 1.067 176.084 174.900 0.196 0.000 1.282 192 G CA 0.164 45.269 45.100 0.008 0.000 0.886 192 G HN 0.690 nan 8.290 nan 0.000 0.528 193 G N 2.132 111.096 108.800 0.274 0.000 2.267 193 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 193 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 193 G C 0.313 175.412 174.900 0.332 0.000 0.998 193 G CA 0.483 45.876 45.100 0.488 0.000 0.620 193 G HN 0.829 nan 8.290 nan 0.000 0.529 194 D N 1.149 121.693 120.400 0.240 0.000 2.399 194 D HA 0.554 5.194 4.640 -0.000 0.000 0.241 194 D C 0.514 176.900 176.300 0.144 0.000 1.133 194 D CA 1.156 55.271 54.000 0.190 0.000 0.890 194 D CB 1.264 42.130 40.800 0.110 0.000 1.201 194 D HN 0.915 nan 8.370 nan 0.000 0.432 195 A N 2.613 125.509 122.820 0.127 0.000 2.335 195 A HA 0.468 4.788 4.320 -0.000 0.000 0.304 195 A C -0.987 176.614 177.584 0.028 0.000 1.118 195 A CA -0.655 51.367 52.037 -0.024 0.000 0.757 195 A CB 0.623 19.601 19.000 -0.037 0.000 1.188 195 A HN 0.667 nan 8.150 nan 0.000 0.460 196 H N 0.990 119.882 119.070 -0.296 0.000 2.489 196 H HA 0.562 5.118 4.556 -0.000 0.000 0.343 196 H C -1.592 173.386 175.328 -0.583 0.000 1.086 196 H CA -0.510 55.378 56.048 -0.267 0.000 1.198 196 H CB 1.886 31.617 29.762 -0.051 0.000 1.490 196 H HN 0.589 nan 8.280 nan 0.000 0.504 197 F N 1.172 120.964 119.950 -0.264 0.000 2.493 197 F HA 0.090 4.617 4.527 0.000 0.000 0.329 197 F C 0.260 175.824 175.800 -0.392 0.000 1.126 197 F CA -0.992 56.724 58.000 -0.474 0.000 0.937 197 F CB 1.398 39.666 39.000 -1.220 0.000 1.146 197 F HN 0.514 nan 8.300 nan 0.000 0.442 198 D N 2.688 122.744 120.400 -0.575 0.000 2.382 198 D HA -0.028 4.612 4.640 -0.000 0.000 0.259 198 D C 1.059 177.428 176.300 0.115 0.000 1.224 198 D CA 0.393 53.868 54.000 -0.875 0.000 0.894 198 D CB 1.019 41.097 40.800 -1.204 0.000 1.127 198 D HN 0.583 nan 8.370 nan 0.000 0.487 199 E N 2.573 122.886 120.200 0.189 0.000 2.338 199 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 199 E C 0.771 177.467 176.600 0.161 0.000 1.007 199 E CA 0.831 57.431 56.400 0.333 0.000 0.849 199 E CB 0.125 29.982 29.700 0.261 0.000 0.774 199 E HN 0.441 nan 8.360 nan 0.000 0.506 200 D N 0.713 121.144 120.400 0.052 0.000 2.350 200 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 200 D C 0.087 176.327 176.300 -0.100 0.000 0.968 200 D CA 0.597 54.594 54.000 -0.005 0.000 0.894 200 D CB 0.063 40.863 40.800 0.000 0.000 0.909 200 D HN 0.284 nan 8.370 nan 0.000 0.520 201 E N -0.028 120.028 120.200 -0.239 0.000 2.342 201 E HA 0.153 4.503 4.350 -0.000 0.000 0.257 201 E C -0.333 175.957 176.600 -0.517 0.000 1.150 201 E CA -0.620 55.469 56.400 -0.520 0.000 0.926 201 E CB 0.731 29.811 29.700 -1.033 0.000 1.074 201 E HN -0.059 nan 8.360 nan 0.000 0.449 202 F N 1.302 120.863 119.950 -0.649 0.000 2.308 202 F HA 0.289 4.816 4.527 -0.000 0.000 0.370 202 F C -1.108 174.404 175.800 -0.479 0.000 1.100 202 F CA -1.243 56.507 58.000 -0.417 0.000 1.108 202 F CB 0.349 39.206 39.000 -0.237 0.000 1.293 202 F HN 0.312 nan 8.300 nan 0.000 0.478 203 W N 5.347 126.316 121.300 -0.550 0.000 2.287 203 W HA 0.489 5.149 4.660 -0.000 0.000 0.313 203 W C 0.267 176.401 176.519 -0.641 0.000 1.267 203 W CA -0.222 56.866 57.345 -0.429 0.000 1.201 203 W CB 1.422 30.733 29.460 -0.248 0.000 1.196 203 W HN 0.619 nan 8.180 nan 0.000 0.536 204 T N -2.018 112.392 114.554 -0.240 0.000 2.812 204 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 204 T C 0.405 174.975 174.700 -0.217 0.000 1.159 204 T CA -0.548 61.295 62.100 -0.429 0.000 1.008 204 T CB 1.512 69.823 68.868 -0.929 0.000 1.289 204 T HN 0.350 nan 8.240 nan 0.000 0.514 205 T N -1.225 113.206 114.554 -0.206 0.000 3.186 205 T HA 0.318 4.668 4.350 -0.000 0.000 0.257 205 T C 0.589 175.348 174.700 0.098 0.000 1.029 205 T CA -0.122 61.986 62.100 0.013 0.000 0.916 205 T CB -0.945 67.964 68.868 0.068 0.000 1.041 205 T HN 0.975 nan 8.240 nan 0.000 0.562 206 H N -1.287 117.826 119.070 0.073 0.000 3.590 206 H HA 0.472 5.028 4.556 -0.000 0.000 0.318 206 H C 0.634 175.796 175.328 -0.276 0.000 1.648 206 H CA -0.128 55.923 56.048 0.006 0.000 1.174 206 H CB 0.588 30.341 29.762 -0.015 0.000 1.702 206 H HN 0.100 nan 8.280 nan 0.000 0.713 207 S N -0.476 115.087 115.700 -0.229 0.000 2.548 207 S HA 0.225 4.695 4.470 -0.000 0.000 0.215 207 S C 1.047 175.456 174.600 -0.319 0.000 0.976 207 S CA 0.117 57.740 58.200 -0.962 0.000 0.908 207 S CB -0.323 62.476 63.200 -0.669 0.000 0.781 207 S HN 0.792 nan 8.310 nan 0.000 0.519 208 G N 0.145 109.021 108.800 0.126 0.000 2.528 208 G HA2 0.534 4.494 3.960 -0.000 0.000 0.289 208 G HA3 0.534 4.494 3.960 -0.000 0.000 0.289 208 G C 0.765 175.676 174.900 0.019 0.000 1.192 208 G CA -0.162 45.019 45.100 0.136 0.000 0.921 208 G HN 0.971 nan 8.290 nan 0.000 0.512 209 G N -0.521 108.319 108.800 0.066 0.000 2.594 209 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.297 209 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.297 209 G C 0.198 174.991 174.900 -0.179 0.000 1.273 209 G CA 0.640 45.746 45.100 0.010 0.000 0.974 209 G HN 1.362 nan 8.290 nan 0.000 0.552 210 T N 0.866 115.213 114.554 -0.346 0.000 2.772 210 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 210 T C 0.221 174.874 174.700 -0.078 0.000 0.994 210 T CA -0.130 61.688 62.100 -0.471 0.000 0.951 210 T CB 1.296 69.633 68.868 -0.885 0.000 0.933 210 T HN 0.750 nan 8.240 nan 0.000 0.447 211 N N 2.748 121.580 118.700 0.221 0.000 2.438 211 N HA 0.056 4.796 4.740 -0.000 0.000 0.267 211 N C 1.183 176.939 175.510 0.410 0.000 1.222 211 N CA -0.312 52.947 53.050 0.350 0.000 0.930 211 N CB 0.410 39.244 38.487 0.578 0.000 1.083 211 N HN 0.494 nan 8.380 nan 0.000 0.476 212 L N 5.831 127.255 121.223 0.335 0.000 1.989 212 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 212 L C 1.698 178.627 176.870 0.098 0.000 1.071 212 L CA 1.755 56.713 54.840 0.196 0.000 0.749 212 L CB -0.921 41.136 42.059 -0.004 0.000 0.890 212 L HN 0.771 nan 8.230 nan 0.000 0.431 213 F N -0.403 119.559 119.950 0.019 0.000 2.091 213 F HA -0.294 4.233 4.527 0.000 0.000 0.299 213 F C 2.020 177.760 175.800 -0.100 0.000 1.103 213 F CA 2.115 60.077 58.000 -0.063 0.000 1.228 213 F CB -0.275 38.695 39.000 -0.051 0.000 0.984 213 F HN 0.092 nan 8.300 nan 0.000 0.477 214 L N -0.379 120.703 121.223 -0.234 0.000 2.056 214 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 214 L C 2.409 179.181 176.870 -0.164 0.000 1.078 214 L CA 1.676 56.265 54.840 -0.418 0.000 0.749 214 L CB -1.086 40.956 42.059 -0.028 0.000 0.901 214 L HN 0.172 nan 8.230 nan 0.000 0.433 215 T N -0.017 114.615 114.554 0.130 0.000 2.708 215 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 215 T C 1.994 176.820 174.700 0.210 0.000 1.037 215 T CA 1.395 63.661 62.100 0.276 0.000 1.146 215 T CB -0.261 68.917 68.868 0.516 0.000 0.865 215 T HN 0.440 nan 8.240 nan 0.000 0.435 216 A N 0.913 123.784 122.820 0.084 0.000 1.972 216 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 216 A C 2.561 180.057 177.584 -0.146 0.000 1.169 216 A CA 1.131 53.184 52.037 0.025 0.000 0.635 216 A CB -0.928 17.958 19.000 -0.191 0.000 0.810 216 A HN 0.366 nan 8.150 nan 0.000 0.446 217 V N -0.555 119.169 119.914 -0.317 0.000 2.343 217 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 217 V C 2.415 178.606 176.094 0.161 0.000 1.051 217 V CA 2.498 64.662 62.300 -0.226 0.000 1.036 217 V CB -1.014 30.431 31.823 -0.630 0.000 0.654 217 V HN 0.872 nan 8.190 nan 0.000 0.451 218 H N 0.398 119.470 119.070 0.004 0.000 2.293 218 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 218 H C 2.356 177.642 175.328 -0.070 0.000 1.082 218 H CA 2.018 58.087 56.048 0.034 0.000 1.308 218 H CB 0.094 29.890 29.762 0.057 0.000 1.375 218 H HN 0.306 nan 8.280 nan 0.000 0.495 219 E N 0.551 120.812 120.200 0.102 0.000 2.085 219 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 219 E C 2.533 179.067 176.600 -0.109 0.000 0.994 219 E CA 1.325 57.731 56.400 0.011 0.000 0.801 219 E CB -0.354 29.276 29.700 -0.117 0.000 0.743 219 E HN 0.633 nan 8.360 nan 0.000 0.453 220 I N 0.729 121.200 120.570 -0.165 0.000 2.394 220 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 220 I C 2.412 178.262 176.117 -0.445 0.000 1.136 220 I CA 0.947 62.061 61.300 -0.310 0.000 1.425 220 I CB -0.559 37.121 38.000 -0.534 0.000 1.079 220 I HN 0.112 nan 8.210 nan 0.000 0.425 221 G N 0.684 109.203 108.800 -0.469 0.000 2.529 221 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 221 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 221 G C 1.507 176.119 174.900 -0.480 0.000 1.177 221 G CA 1.069 45.711 45.100 -0.764 0.000 0.773 221 G HN 0.348 nan 8.290 nan 0.000 0.573 222 H N 0.677 119.563 119.070 -0.306 0.000 2.319 222 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 222 H C 3.098 178.342 175.328 -0.139 0.000 1.092 222 H CA 1.472 57.378 56.048 -0.236 0.000 1.302 222 H CB -0.734 28.888 29.762 -0.234 0.000 1.373 222 H HN 0.296 nan 8.280 nan 0.000 0.497 223 S N 0.530 116.254 115.700 0.041 0.000 2.402 223 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 223 S C 2.205 176.987 174.600 0.302 0.000 1.030 223 S CA 0.833 59.131 58.200 0.163 0.000 1.003 223 S CB -0.199 63.090 63.200 0.149 0.000 0.813 223 S HN 0.298 nan 8.310 nan 0.000 0.477 224 L N -0.267 121.039 121.223 0.137 0.000 2.567 224 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 224 L C 1.674 178.674 176.870 0.217 0.000 1.119 224 L CA 0.503 55.518 54.840 0.291 0.000 0.871 224 L CB -0.135 41.959 42.059 0.058 0.000 1.036 224 L HN 0.508 nan 8.230 nan 0.000 0.459 225 G N -0.131 108.692 108.800 0.038 0.000 2.227 225 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.168 225 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.168 225 G C 0.059 174.925 174.900 -0.057 0.000 1.006 225 G CA -0.638 44.448 45.100 -0.025 0.000 0.684 225 G HN 0.097 nan 8.290 nan 0.000 0.489 226 L N 0.898 122.068 121.223 -0.088 0.000 2.439 226 L HA 0.691 5.031 4.340 -0.000 0.000 0.261 226 L C 1.398 178.250 176.870 -0.031 0.000 1.153 226 L CA -0.126 54.657 54.840 -0.096 0.000 0.808 226 L CB 0.975 42.928 42.059 -0.177 0.000 1.126 226 L HN 0.194 nan 8.230 nan 0.000 0.460 227 G N -1.072 107.702 108.800 -0.043 0.000 2.828 227 G HA2 0.390 4.350 3.960 -0.000 0.000 0.244 227 G HA3 0.390 4.350 3.960 -0.000 0.000 0.244 227 G C -0.824 174.059 174.900 -0.028 0.000 1.365 227 G CA -0.586 44.480 45.100 -0.056 0.000 1.041 227 G HN 0.622 nan 8.290 nan 0.000 0.560 228 H N -1.209 117.919 119.070 0.097 0.000 2.547 228 H HA 0.468 5.024 4.556 -0.000 0.000 0.362 228 H C 0.237 175.602 175.328 0.061 0.000 1.181 228 H CA 0.079 56.173 56.048 0.077 0.000 1.376 228 H CB 1.463 31.264 29.762 0.065 0.000 1.488 228 H HN 0.418 nan 8.280 nan 0.000 0.583 229 S N -0.026 115.822 115.700 0.248 0.000 2.593 229 S HA 0.142 4.611 4.470 -0.000 0.000 0.297 229 S C 0.875 175.610 174.600 0.226 0.000 1.112 229 S CA -0.431 57.894 58.200 0.208 0.000 1.043 229 S CB 0.999 64.335 63.200 0.227 0.000 1.054 229 S HN 0.726 nan 8.310 nan 0.000 0.516 230 S N 1.473 117.298 115.700 0.208 0.000 2.548 230 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 230 S C 0.153 174.955 174.600 0.337 0.000 0.976 230 S CA -0.187 58.162 58.200 0.249 0.000 0.908 230 S CB -0.281 63.008 63.200 0.148 0.000 0.781 230 S HN 0.732 nan 8.310 nan 0.000 0.519 231 D N 3.460 124.023 120.400 0.273 0.000 2.325 231 D HA 0.247 4.887 4.640 -0.000 0.000 0.251 231 D C -1.512 174.793 176.300 0.009 0.000 1.196 231 D CA -2.400 51.677 54.000 0.128 0.000 0.866 231 D CB 1.530 42.378 40.800 0.080 0.000 1.101 231 D HN 0.033 nan 8.370 nan 0.000 0.476 232 P HA -0.109 nan 4.420 nan 0.000 0.228 232 P C 0.406 177.408 177.300 -0.496 0.000 1.151 232 P CA 0.832 63.298 63.100 -1.057 0.000 0.770 232 P CB 0.291 31.506 31.700 -0.808 0.000 0.786 233 K N -0.555 119.704 120.400 -0.235 0.000 2.400 233 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 233 K C 1.200 177.755 176.600 -0.075 0.000 1.033 233 K CA -0.094 56.105 56.287 -0.148 0.000 1.021 233 K CB 0.064 32.492 32.500 -0.119 0.000 0.808 233 K HN 0.051 nan 8.250 nan 0.000 0.505 234 A N 1.114 123.938 122.820 0.006 0.000 2.407 234 A HA 0.068 4.388 4.320 -0.000 0.000 0.248 234 A C 1.250 178.932 177.584 0.164 0.000 1.082 234 A CA -0.295 51.797 52.037 0.091 0.000 0.785 234 A CB 0.807 19.910 19.000 0.172 0.000 1.020 234 A HN 0.036 nan 8.150 nan 0.000 0.489 235 V N 2.369 122.395 119.914 0.186 0.000 2.667 235 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 235 V C 1.536 177.864 176.094 0.391 0.000 1.065 235 V CA 1.648 64.123 62.300 0.291 0.000 1.083 235 V CB -0.456 31.574 31.823 0.345 0.000 0.692 235 V HN 0.770 nan 8.190 nan 0.000 0.468 236 M N -0.471 119.323 119.600 0.322 0.000 2.628 236 M HA 0.143 4.623 4.480 -0.000 0.000 0.232 236 M C 0.530 177.065 176.300 0.392 0.000 1.128 236 M CA -0.301 55.164 55.300 0.275 0.000 1.040 236 M CB -1.435 31.231 32.600 0.110 0.000 1.608 236 M HN 0.329 nan 8.290 nan 0.000 0.507 237 F N 3.301 123.372 119.950 0.201 0.000 2.572 237 F HA 0.102 4.629 4.527 -0.000 0.000 0.370 237 F C -1.430 174.377 175.800 0.012 0.000 1.103 237 F CA -1.445 56.613 58.000 0.096 0.000 1.286 237 F CB 0.612 39.641 39.000 0.049 0.000 1.105 237 F HN 0.003 nan 8.300 nan 0.000 0.583 238 P HA -0.021 nan 4.420 nan 0.000 0.223 238 P C -0.291 176.771 177.300 -0.396 0.000 1.151 238 P CA 1.015 63.666 63.100 -0.748 0.000 0.787 238 P CB -0.112 31.045 31.700 -0.904 0.000 0.788 239 T N -3.721 110.701 114.554 -0.221 0.000 2.945 239 T HA 0.387 4.737 4.350 -0.000 0.000 0.286 239 T C -0.823 173.972 174.700 0.159 0.000 1.025 239 T CA -0.901 61.207 62.100 0.013 0.000 1.039 239 T CB 1.044 69.954 68.868 0.069 0.000 1.068 239 T HN -0.087 nan 8.240 nan 0.000 0.497 240 Y N 1.573 121.893 120.300 0.032 0.000 2.319 240 Y HA 0.528 5.078 4.550 -0.000 0.000 0.328 240 Y C 0.183 176.141 175.900 0.097 0.000 1.133 240 Y CA -0.352 57.778 58.100 0.049 0.000 1.265 240 Y CB 0.687 39.167 38.460 0.033 0.000 1.218 240 Y HN 0.721 nan 8.280 nan 0.000 0.508 241 K N 6.853 126.944 120.400 -0.514 0.000 2.535 241 K HA 0.136 4.456 4.320 -0.000 0.000 0.250 241 K C -2.140 174.149 176.600 -0.519 0.000 0.948 241 K CA -0.713 55.354 56.287 -0.367 0.000 0.796 241 K CB 0.991 33.412 32.500 -0.133 0.000 1.216 241 K HN 0.791 nan 8.250 nan 0.000 0.432 242 Y N 3.963 123.996 120.300 -0.445 0.000 2.425 242 Y HA 0.278 4.828 4.550 -0.000 0.000 0.331 242 Y C -0.411 175.438 175.900 -0.085 0.000 1.157 242 Y CA 0.251 58.204 58.100 -0.245 0.000 1.372 242 Y CB 0.608 39.075 38.460 0.011 0.000 1.253 242 Y HN 0.265 nan 8.280 nan 0.000 0.536 243 V N 2.937 122.370 119.914 -0.803 0.000 2.925 243 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 243 V C -0.773 174.751 176.094 -0.949 0.000 1.104 243 V CA -1.294 60.619 62.300 -0.644 0.000 0.954 243 V CB 1.746 33.451 31.823 -0.197 0.000 1.022 243 V HN 0.804 nan 8.190 nan 0.000 0.427 244 D N 1.802 121.877 120.400 -0.542 0.000 2.443 244 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 244 D C 1.116 177.389 176.300 -0.044 0.000 1.136 244 D CA 0.463 54.336 54.000 -0.212 0.000 0.879 244 D CB 1.170 41.978 40.800 0.014 0.000 1.195 244 D HN 0.732 nan 8.370 nan 0.000 0.443 245 I N 3.004 123.585 120.570 0.018 0.000 2.399 245 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 245 I C 1.275 177.387 176.117 -0.008 0.000 1.146 245 I CA 1.455 62.728 61.300 -0.045 0.000 1.412 245 I CB -0.136 37.716 38.000 -0.246 0.000 1.076 245 I HN 0.518 nan 8.210 nan 0.000 0.432 246 N N -1.031 117.679 118.700 0.016 0.000 2.333 246 N HA -0.095 4.645 4.740 -0.000 0.000 0.178 246 N C 1.477 177.007 175.510 0.034 0.000 1.018 246 N CA 1.358 54.420 53.050 0.020 0.000 0.882 246 N CB 0.183 38.678 38.487 0.015 0.000 0.984 246 N HN 0.202 nan 8.380 nan 0.000 0.434 247 T N -0.132 114.444 114.554 0.036 0.000 3.051 247 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 247 T C 0.131 174.836 174.700 0.008 0.000 1.085 247 T CA -0.245 61.860 62.100 0.008 0.000 1.109 247 T CB -0.159 68.702 68.868 -0.013 0.000 0.921 247 T HN 0.130 nan 8.240 nan 0.000 0.488 248 F N 4.053 123.977 119.950 -0.042 0.000 2.623 248 F HA 0.138 4.665 4.527 -0.000 0.000 0.386 248 F C 0.473 176.258 175.800 -0.024 0.000 1.068 248 F CA 0.112 58.102 58.000 -0.017 0.000 1.265 248 F CB 0.309 39.375 39.000 0.109 0.000 1.026 248 F HN -0.105 nan 8.300 nan 0.000 0.568 249 R N 6.611 126.390 120.500 -1.202 0.000 2.668 249 R HA 0.382 4.722 4.340 -0.000 0.000 0.272 249 R C -1.237 174.408 176.300 -1.090 0.000 1.019 249 R CA -1.227 54.319 56.100 -0.923 0.000 0.894 249 R CB 1.738 31.792 30.300 -0.410 0.000 1.228 249 R HN 0.651 nan 8.270 nan 0.000 0.460 250 L N 2.132 122.946 121.223 -0.682 0.000 2.485 250 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 250 L C 1.134 177.846 176.870 -0.263 0.000 1.207 250 L CA 0.202 54.798 54.840 -0.406 0.000 0.855 250 L CB 0.607 42.505 42.059 -0.270 0.000 1.114 250 L HN 0.759 nan 8.230 nan 0.000 0.485 251 S N 2.048 117.651 115.700 -0.162 0.000 2.600 251 S HA 0.261 4.731 4.470 -0.000 0.000 0.265 251 S C 1.170 175.746 174.600 -0.040 0.000 1.325 251 S CA -0.234 57.910 58.200 -0.093 0.000 1.002 251 S CB 1.479 64.651 63.200 -0.046 0.000 0.921 251 S HN 0.703 nan 8.310 nan 0.000 0.554 252 A N 0.793 123.596 122.820 -0.027 0.000 1.948 252 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 252 A C 1.809 179.411 177.584 0.031 0.000 1.177 252 A CA 2.279 54.317 52.037 0.001 0.000 0.636 252 A CB -1.463 17.535 19.000 -0.002 0.000 0.815 252 A HN 1.008 nan 8.150 nan 0.000 0.449 253 D N -0.370 120.054 120.400 0.039 0.000 2.144 253 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 253 D C 1.339 177.701 176.300 0.102 0.000 0.978 253 D CA 1.460 55.499 54.000 0.065 0.000 0.833 253 D CB -0.150 40.693 40.800 0.071 0.000 0.961 253 D HN 0.431 nan 8.370 nan 0.000 0.470 254 D N -0.099 120.372 120.400 0.118 0.000 2.117 254 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 254 D C 2.274 178.725 176.300 0.252 0.000 0.987 254 D CA 0.703 54.834 54.000 0.217 0.000 0.829 254 D CB -0.130 40.791 40.800 0.202 0.000 0.961 254 D HN 0.394 nan 8.370 nan 0.000 0.460 255 I N 0.660 121.321 120.570 0.152 0.000 2.252 255 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 255 I C 2.685 178.887 176.117 0.142 0.000 1.102 255 I CA 0.726 62.119 61.300 0.154 0.000 1.385 255 I CB -0.132 37.915 38.000 0.079 0.000 1.064 255 I HN -0.116 nan 8.210 nan 0.000 0.414 256 R N 1.069 121.631 120.500 0.102 0.000 2.081 256 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 256 R C 2.319 178.670 176.300 0.085 0.000 1.131 256 R CA 1.707 57.855 56.100 0.079 0.000 0.960 256 R CB -0.566 29.769 30.300 0.058 0.000 0.856 256 R HN 0.405 nan 8.270 nan 0.000 0.436 257 G N 0.968 109.829 108.800 0.101 0.000 2.433 257 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 257 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 257 G C 1.307 176.264 174.900 0.095 0.000 1.186 257 G CA 0.859 46.008 45.100 0.082 0.000 0.779 257 G HN 0.345 nan 8.290 nan 0.000 0.543 258 I N 0.560 121.235 120.570 0.175 0.000 2.394 258 I HA -0.064 4.106 4.170 -0.000 0.000 0.251 258 I C 2.818 179.073 176.117 0.229 0.000 1.136 258 I CA 1.184 62.617 61.300 0.221 0.000 1.425 258 I CB -0.154 38.054 38.000 0.346 0.000 1.079 258 I HN 0.244 nan 8.210 nan 0.000 0.425 259 Q N -0.509 119.399 119.800 0.180 0.000 2.172 259 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 259 Q C 2.279 178.324 176.000 0.075 0.000 0.964 259 Q CA 1.592 57.479 55.803 0.141 0.000 0.855 259 Q CB -0.264 28.544 28.738 0.117 0.000 0.918 259 Q HN 0.663 nan 8.270 nan 0.000 0.444 260 S N 0.208 115.933 115.700 0.043 0.000 2.474 260 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 260 S C 1.811 176.370 174.600 -0.070 0.000 0.997 260 S CA 0.583 58.780 58.200 -0.004 0.000 0.949 260 S CB -0.157 63.040 63.200 -0.005 0.000 0.766 260 S HN 0.280 nan 8.310 nan 0.000 0.517 261 L N -1.635 119.514 121.223 -0.122 0.000 2.202 261 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 261 L C 1.738 178.296 176.870 -0.521 0.000 1.083 261 L CA 0.987 55.597 54.840 -0.384 0.000 0.790 261 L CB -0.192 41.539 42.059 -0.547 0.000 0.942 261 L HN 0.320 nan 8.230 nan 0.000 0.452 262 Y N -0.836 119.500 120.300 0.060 0.000 2.432 262 Y HA 0.420 4.970 4.550 0.000 0.000 0.252 262 Y C 1.150 177.086 175.900 0.060 0.000 1.097 262 Y CA 0.134 58.278 58.100 0.074 0.000 1.250 262 Y CB 1.002 39.514 38.460 0.087 0.000 1.245 262 Y HN 0.136 nan 8.280 nan 0.000 0.522 263 G N 1.637 110.535 108.800 0.163 0.000 2.756 263 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.678 263 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.678 263 G C -1.393 173.575 174.900 0.114 0.000 1.349 263 G CA -0.398 44.770 45.100 0.112 0.000 0.847 263 G HN 0.216 nan 8.290 nan 0.000 0.548 264 D N 0.352 120.798 120.400 0.077 0.000 2.269 264 D HA 0.718 5.358 4.640 -0.000 0.000 0.244 264 D C -2.496 173.824 176.300 0.033 0.000 0.992 264 D CA -1.611 52.426 54.000 0.063 0.000 0.894 264 D CB 2.339 43.177 40.800 0.063 0.000 1.248 264 D HN 0.417 nan 8.370 nan 0.000 0.468 265 P HA 0.398 nan 4.420 nan 0.000 0.284 265 P C -0.179 177.122 177.300 0.002 0.000 1.258 265 P CA -0.417 62.677 63.100 -0.010 0.000 0.824 265 P CB 2.268 33.948 31.700 -0.034 0.000 1.038 266 K N -0.516 119.883 120.400 -0.001 0.000 1.059 266 K HA -0.056 4.264 4.320 -0.000 0.000 0.108 266 K C -0.520 176.078 176.600 -0.005 0.000 2.387 266 K CA 0.633 56.915 56.287 -0.009 0.000 1.035 266 K CB -1.343 31.132 32.500 -0.041 0.000 2.669 266 K HN 0.638 nan 8.250 nan 0.000 0.330 267 E N 2.216 122.413 120.200 -0.005 0.000 2.900 267 E HA 0.015 4.365 4.350 -0.000 0.000 0.259 267 E C -0.078 176.525 176.600 0.006 0.000 0.918 267 E CA 0.774 57.175 56.400 0.003 0.000 0.960 267 E CB 0.165 29.868 29.700 0.005 0.000 0.908 267 E HN 0.288 nan 8.360 nan 0.000 0.511 268 N N 0.000 118.705 118.700 0.008 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.055 53.050 0.008 0.000 0.885 268 N CB 0.000 38.492 38.487 0.008 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667