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 1fr8_1_A DATA FIRST_RESID 132 DATA SEQUENCE TAcPEESPLL VGPMLIEFNI PVDLKLVEQQ NPKVKLGGRY TPMDcISPHK DATA SEQUENCE VAIIIPFRNR QEHLKYWLYY LHPILQRQQL DYGIYVINQA GESMFNRAKL DATA SEQUENCE LNVGFKEALK DYDYNcFVFS DVDLIPMNDH NTYRcFSQPR HISVAMDKFG DATA SEQUENCE FSLPYVQYFG GVSALSKQQF LSINGFPNNY WGWGGEDDDI YNRLAFRGMS DATA SEQUENCE VSRPNAVIGK CRMIRHSRDK KNEPNPQRFD RIAHTKETML SDGLNSLTYM DATA SEQUENCE VLEVQRYPLY TKITVDIGTP S 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 132 T HA 0.000 nan 4.350 nan 0.000 0.228 132 T C 0.000 174.699 174.700 -0.001 0.000 1.109 132 T CA 0.000 62.100 62.100 0.000 0.000 1.349 132 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 133 A N 0.847 123.666 122.820 -0.002 0.000 2.190 133 A HA 0.358 4.671 4.320 -0.011 0.000 0.620 133 A C 0.098 177.683 177.584 0.001 0.000 0.140 133 A CA -0.710 51.324 52.037 -0.006 0.000 0.177 133 A CB -1.290 17.707 19.000 -0.005 0.000 3.567 133 A HN 1.757 nan 8.150 nan 0.000 0.513 134 c N 5.455 124.056 118.600 0.001 0.000 2.644 134 c HA 0.635 5.199 4.570 -0.011 0.000 0.417 134 c C -0.817 173.285 174.090 0.020 0.000 1.304 134 c CA -0.019 56.321 56.329 0.017 0.000 2.035 134 c CB -0.005 42.524 42.510 0.032 0.000 2.673 134 c HN 0.781 nan 8.230 nan 0.000 0.602 135 P HA 0.160 nan 4.420 nan 0.000 0.274 135 P C 0.324 177.650 177.300 0.043 0.000 1.231 135 P CA 0.107 63.226 63.100 0.032 0.000 0.790 135 P CB 0.692 32.411 31.700 0.031 0.000 0.951 136 E N 1.456 121.680 120.200 0.040 0.000 2.068 136 E HA -0.233 4.111 4.350 -0.011 0.000 0.207 136 E C 0.602 177.235 176.600 0.055 0.000 1.032 136 E CA 1.691 58.121 56.400 0.050 0.000 0.839 136 E CB -0.049 29.677 29.700 0.044 0.000 0.758 136 E HN 0.659 nan 8.360 nan 0.000 0.457 137 E N -0.802 119.424 120.200 0.045 0.000 2.249 137 E HA 0.338 4.682 4.350 -0.011 0.000 0.263 137 E C -1.276 175.334 176.600 0.016 0.000 0.950 137 E CA -0.605 55.812 56.400 0.029 0.000 0.827 137 E CB 1.631 31.355 29.700 0.040 0.000 1.220 137 E HN 0.097 nan 8.360 nan 0.000 0.411 138 S N 1.857 117.548 115.700 -0.015 0.000 2.508 138 S HA 0.307 4.770 4.470 -0.011 0.000 0.284 138 S C -1.986 172.603 174.600 -0.019 0.000 1.192 138 S CA -1.624 56.572 58.200 -0.008 0.000 1.070 138 S CB 1.212 64.406 63.200 -0.010 0.000 1.004 138 S HN 0.366 nan 8.310 nan 0.000 0.493 139 P HA -0.020 nan 4.420 nan 0.000 0.218 139 P C 0.979 178.277 177.300 -0.004 0.000 1.149 139 P CA 0.968 64.071 63.100 0.005 0.000 0.817 139 P CB -0.006 31.703 31.700 0.014 0.000 0.785 140 L N -2.462 118.755 121.223 -0.010 0.000 2.551 140 L HA -0.023 4.311 4.340 -0.011 0.000 0.228 140 L C 0.389 177.237 176.870 -0.037 0.000 1.153 140 L CA -0.071 54.759 54.840 -0.018 0.000 0.851 140 L CB -1.073 40.978 42.059 -0.013 0.000 0.959 140 L HN -0.029 nan 8.230 nan 0.000 0.451 141 L N 0.757 121.943 121.223 -0.063 0.000 2.628 141 L HA -0.069 4.265 4.340 -0.011 0.000 0.274 141 L C 1.191 178.047 176.870 -0.023 0.000 1.209 141 L CA 0.617 55.395 54.840 -0.103 0.000 0.930 141 L CB 0.724 42.616 42.059 -0.278 0.000 1.183 141 L HN -0.111 nan 8.230 nan 0.000 0.492 142 V N 3.212 123.119 119.914 -0.012 0.000 3.506 142 V HA 0.255 4.368 4.120 -0.011 0.000 0.263 142 V C 1.539 177.674 176.094 0.067 0.000 1.203 142 V CA 0.948 63.259 62.300 0.019 0.000 1.133 142 V CB -0.637 31.181 31.823 -0.007 0.000 0.802 142 V HN 1.161 nan 8.190 nan 0.000 0.459 143 G N 0.783 109.665 108.800 0.137 0.000 2.547 143 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.271 143 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.271 143 G C -2.406 172.549 174.900 0.092 0.000 1.209 143 G CA -0.307 44.922 45.100 0.215 0.000 0.959 143 G HN 0.356 nan 8.290 nan 0.000 0.563 144 P HA 0.351 nan 4.420 nan 0.000 0.265 144 P C 0.125 177.427 177.300 0.003 0.000 1.187 144 P CA 0.927 64.033 63.100 0.010 0.000 0.766 144 P CB 0.307 31.999 31.700 -0.014 0.000 0.820 145 M N 1.908 121.503 119.600 -0.010 0.000 2.658 145 M HA 0.428 4.902 4.480 -0.011 0.000 0.295 145 M C -0.765 175.519 176.300 -0.027 0.000 1.248 145 M CA -1.152 54.140 55.300 -0.014 0.000 0.843 145 M CB 1.890 34.481 32.600 -0.015 0.000 1.749 145 M HN 0.057 nan 8.290 nan 0.000 0.464 146 L N 2.959 124.176 121.223 -0.011 0.000 2.265 146 L HA 0.540 4.874 4.340 -0.011 0.000 0.288 146 L C -1.376 175.473 176.870 -0.035 0.000 1.058 146 L CA -0.096 54.730 54.840 -0.023 0.000 0.809 146 L CB 0.470 42.529 42.059 0.001 0.000 1.179 146 L HN 0.448 nan 8.230 nan 0.000 0.429 147 I N 5.192 125.659 120.570 -0.171 0.000 2.410 147 I HA 0.457 4.621 4.170 -0.011 0.000 0.286 147 I C -0.380 175.395 176.117 -0.570 0.000 1.009 147 I CA -0.352 60.691 61.300 -0.430 0.000 1.111 147 I CB 1.209 38.851 38.000 -0.596 0.000 1.262 147 I HN 0.685 nan 8.210 nan 0.000 0.443 148 E N 5.113 125.002 120.200 -0.519 0.000 2.393 148 E HA 0.526 4.869 4.350 -0.011 0.000 0.273 148 E C -1.082 175.082 176.600 -0.727 0.000 0.918 148 E CA -0.555 55.479 56.400 -0.610 0.000 0.773 148 E CB 2.431 32.026 29.700 -0.177 0.000 1.275 148 E HN 0.385 nan 8.360 nan 0.000 0.451 149 F N 0.716 120.636 119.950 -0.049 0.000 2.814 149 F HA 0.195 4.716 4.527 -0.009 0.000 0.326 149 F C 1.168 176.983 175.800 0.026 0.000 1.159 149 F CA -0.432 57.418 58.000 -0.250 0.000 1.234 149 F CB 0.224 38.866 39.000 -0.597 0.000 1.016 149 F HN 0.394 nan 8.300 nan 0.000 0.510 150 N N 1.511 120.321 118.700 0.182 0.000 2.373 150 N HA 0.047 4.781 4.740 -0.011 0.000 0.181 150 N C 0.472 176.091 175.510 0.183 0.000 1.082 150 N CA 0.154 53.310 53.050 0.176 0.000 0.885 150 N CB 0.210 38.756 38.487 0.098 0.000 0.977 150 N HN 0.355 nan 8.380 nan 0.000 0.462 151 I N -0.392 120.310 120.570 0.220 0.000 2.268 151 I HA 0.488 4.651 4.170 -0.011 0.000 0.290 151 I C -2.754 173.449 176.117 0.144 0.000 1.125 151 I CA -2.338 59.046 61.300 0.140 0.000 1.236 151 I CB 0.515 38.557 38.000 0.069 0.000 1.469 151 I HN -0.308 nan 8.210 nan 0.000 0.512 152 P HA 0.102 nan 4.420 nan 0.000 0.267 152 P C -0.241 176.910 177.300 -0.250 0.000 1.195 152 P CA -0.078 62.973 63.100 -0.081 0.000 0.773 152 P CB 0.627 32.289 31.700 -0.064 0.000 0.837 153 V N -1.718 117.941 119.914 -0.426 0.000 3.074 153 V HA 0.672 4.785 4.120 -0.011 0.000 0.314 153 V C -0.750 175.176 176.094 -0.279 0.000 1.117 153 V CA -0.774 61.277 62.300 -0.416 0.000 1.014 153 V CB 2.492 33.944 31.823 -0.619 0.000 1.057 153 V HN 0.403 nan 8.190 nan 0.000 0.438 154 D N 0.829 121.102 120.400 -0.213 0.000 2.502 154 D HA 0.435 5.068 4.640 -0.011 0.000 0.249 154 D C 0.729 176.975 176.300 -0.091 0.000 1.092 154 D CA -0.462 53.460 54.000 -0.129 0.000 0.839 154 D CB 2.341 43.084 40.800 -0.096 0.000 1.264 154 D HN 0.624 nan 8.370 nan 0.000 0.511 155 L N 3.040 124.227 121.223 -0.059 0.000 2.191 155 L HA -0.142 4.192 4.340 -0.011 0.000 0.212 155 L C 2.278 179.146 176.870 -0.003 0.000 1.103 155 L CA 0.705 55.537 54.840 -0.013 0.000 0.769 155 L CB -0.136 41.925 42.059 0.004 0.000 0.908 155 L HN 0.279 nan 8.230 nan 0.000 0.438 156 K N 0.013 120.404 120.400 -0.016 0.000 2.103 156 K HA -0.184 4.129 4.320 -0.011 0.000 0.207 156 K C 2.016 178.608 176.600 -0.014 0.000 1.048 156 K CA 1.182 57.462 56.287 -0.011 0.000 0.930 156 K CB -0.542 31.948 32.500 -0.016 0.000 0.716 156 K HN 0.191 nan 8.250 nan 0.000 0.444 157 L N 0.998 122.208 121.223 -0.023 0.000 2.005 157 L HA -0.124 4.210 4.340 -0.011 0.000 0.207 157 L C 2.125 179.000 176.870 0.008 0.000 1.072 157 L CA 1.376 56.206 54.840 -0.017 0.000 0.744 157 L CB -0.541 41.493 42.059 -0.040 0.000 0.895 157 L HN -0.148 nan 8.230 nan 0.000 0.433 158 V N 0.032 119.964 119.914 0.030 0.000 2.392 158 V HA -0.298 3.815 4.120 -0.011 0.000 0.249 158 V C 2.534 178.623 176.094 -0.009 0.000 1.059 158 V CA 2.051 64.386 62.300 0.059 0.000 1.051 158 V CB -0.857 31.031 31.823 0.108 0.000 0.658 158 V HN 0.515 nan 8.190 nan 0.000 0.455 159 E N -0.078 120.113 120.200 -0.015 0.000 2.038 159 E HA -0.329 4.015 4.350 -0.011 0.000 0.195 159 E C 2.284 178.859 176.600 -0.041 0.000 1.000 159 E CA 1.665 58.042 56.400 -0.039 0.000 0.803 159 E CB -0.212 29.476 29.700 -0.019 0.000 0.750 159 E HN 0.579 nan 8.360 nan 0.000 0.448 160 Q N 1.310 121.095 119.800 -0.025 0.000 2.045 160 Q HA -0.234 4.100 4.340 -0.011 0.000 0.206 160 Q C 1.883 177.866 176.000 -0.029 0.000 0.991 160 Q CA 1.953 57.742 55.803 -0.023 0.000 0.851 160 Q CB -0.169 28.559 28.738 -0.016 0.000 0.911 160 Q HN 0.281 nan 8.270 nan 0.000 0.418 161 Q N -0.517 119.269 119.800 -0.023 0.000 2.369 161 Q HA 0.026 4.360 4.340 -0.011 0.000 0.206 161 Q C -0.048 175.915 176.000 -0.062 0.000 0.963 161 Q CA 0.558 56.342 55.803 -0.032 0.000 0.894 161 Q CB 0.248 28.979 28.738 -0.011 0.000 0.965 161 Q HN 0.384 nan 8.270 nan 0.000 0.475 162 N N 1.033 119.685 118.700 -0.079 0.000 2.886 162 N HA 0.121 4.855 4.740 -0.011 0.000 0.285 162 N C -2.100 173.343 175.510 -0.112 0.000 1.706 162 N CA -0.901 52.077 53.050 -0.120 0.000 0.904 162 N CB 1.213 39.596 38.487 -0.173 0.000 1.224 162 N HN 0.120 nan 8.380 nan 0.000 0.488 163 P HA -0.149 nan 4.420 nan 0.000 0.216 163 P C 0.758 178.036 177.300 -0.037 0.000 1.150 163 P CA 1.197 64.267 63.100 -0.051 0.000 0.837 163 P CB 0.413 32.092 31.700 -0.035 0.000 0.786 164 K N -0.221 120.161 120.400 -0.031 0.000 2.515 164 K HA 0.061 4.374 4.320 -0.011 0.000 0.196 164 K C 0.557 177.210 176.600 0.088 0.000 1.038 164 K CA 0.228 56.542 56.287 0.044 0.000 0.967 164 K CB -0.321 32.239 32.500 0.101 0.000 0.780 164 K HN 0.042 nan 8.250 nan 0.000 0.483 165 V N 3.617 123.524 119.914 -0.012 0.000 2.364 165 V HA 0.003 4.117 4.120 -0.011 0.000 0.252 165 V C 0.266 176.340 176.094 -0.033 0.000 1.075 165 V CA -0.099 62.186 62.300 -0.026 0.000 1.033 165 V CB -0.312 31.401 31.823 -0.183 0.000 1.116 165 V HN 0.215 nan 8.190 nan 0.000 0.488 166 K N 3.468 123.858 120.400 -0.018 0.000 2.159 166 K HA 0.284 4.597 4.320 -0.011 0.000 0.242 166 K C 0.368 176.943 176.600 -0.042 0.000 1.043 166 K CA -0.507 55.758 56.287 -0.038 0.000 0.856 166 K CB 0.449 32.917 32.500 -0.054 0.000 1.072 166 K HN 0.426 nan 8.250 nan 0.000 0.514 167 L N 1.010 122.206 121.223 -0.045 0.000 2.554 167 L HA -0.162 4.172 4.340 -0.011 0.000 0.293 167 L C 1.263 178.101 176.870 -0.053 0.000 1.252 167 L CA 1.346 56.158 54.840 -0.047 0.000 0.862 167 L CB -0.134 41.892 42.059 -0.053 0.000 1.113 167 L HN 1.028 nan 8.230 nan 0.000 0.510 168 G N 2.141 110.905 108.800 -0.059 0.000 2.175 168 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.265 168 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.265 168 G C 0.850 175.728 174.900 -0.037 0.000 0.979 168 G CA 0.502 45.553 45.100 -0.081 0.000 0.663 168 G HN 1.751 nan 8.290 nan 0.000 0.533 169 G N -1.738 107.091 108.800 0.049 0.000 2.171 169 G HA2 -0.167 3.787 3.960 -0.011 0.000 0.238 169 G HA3 -0.167 3.787 3.960 -0.011 0.000 0.238 169 G C 0.183 175.143 174.900 0.101 0.000 1.039 169 G CA 0.631 45.849 45.100 0.198 0.000 0.759 169 G HN 0.802 nan 8.290 nan 0.000 0.501 170 R N -0.727 119.752 120.500 -0.035 0.000 2.428 170 R HA 0.696 5.030 4.340 -0.011 0.000 0.294 170 R C -0.948 175.232 176.300 -0.200 0.000 1.000 170 R CA -0.736 55.272 56.100 -0.154 0.000 0.960 170 R CB 1.520 31.727 30.300 -0.154 0.000 1.076 170 R HN 0.471 nan 8.270 nan 0.000 0.475 171 Y N 0.036 120.007 120.300 -0.549 0.000 2.442 171 Y HA 0.320 4.863 4.550 -0.011 0.000 0.330 171 Y C -1.450 174.256 175.900 -0.322 0.000 1.100 171 Y CA -0.432 57.390 58.100 -0.463 0.000 1.034 171 Y CB 1.947 40.058 38.460 -0.582 0.000 1.285 171 Y HN 0.496 nan 8.280 nan 0.000 0.440 172 T N 8.065 121.974 114.554 -1.075 0.000 2.848 172 T HA 0.421 4.764 4.350 -0.011 0.000 0.285 172 T C -2.955 171.202 174.700 -0.904 0.000 0.995 172 T CA -1.633 59.989 62.100 -0.798 0.000 0.970 172 T CB 1.814 70.461 68.868 -0.369 0.000 0.976 172 T HN 0.375 nan 8.240 nan 0.000 0.441 173 P HA 0.042 nan 4.420 nan 0.000 0.262 173 P C 1.054 178.284 177.300 -0.118 0.000 1.182 173 P CA -0.055 62.921 63.100 -0.207 0.000 0.761 173 P CB 0.361 32.040 31.700 -0.036 0.000 0.795 174 M N 1.365 120.952 119.600 -0.021 0.000 2.495 174 M HA 0.099 4.573 4.480 -0.011 0.000 0.237 174 M C -0.822 175.482 176.300 0.008 0.000 1.131 174 M CA 1.118 56.413 55.300 -0.008 0.000 1.032 174 M CB -0.281 32.333 32.600 0.024 0.000 1.513 174 M HN 0.062 nan 8.290 nan 0.000 0.488 175 D N 1.625 122.037 120.400 0.019 0.000 3.234 175 D HA 0.109 4.742 4.640 -0.011 0.000 0.281 175 D C 1.168 177.476 176.300 0.013 0.000 1.405 175 D CA 0.332 54.344 54.000 0.019 0.000 1.115 175 D CB -0.361 40.458 40.800 0.032 0.000 1.198 175 D HN 0.568 nan 8.370 nan 0.000 0.388 176 c N 1.056 119.668 118.600 0.020 0.000 2.480 176 c HA 0.616 5.180 4.570 -0.011 0.000 0.358 176 c C 0.205 174.297 174.090 0.004 0.000 1.309 176 c CA -1.041 55.298 56.329 0.016 0.000 2.465 176 c CB 0.291 42.818 42.510 0.029 0.000 2.379 176 c HN 0.250 nan 8.230 nan 0.000 0.642 177 I N 3.399 123.969 120.570 -0.001 0.000 2.330 177 I HA 0.250 4.413 4.170 -0.011 0.000 0.286 177 I C 0.623 176.732 176.117 -0.013 0.000 1.025 177 I CA 0.560 61.854 61.300 -0.010 0.000 1.197 177 I CB 0.736 38.727 38.000 -0.015 0.000 1.358 177 I HN 0.906 nan 8.210 nan 0.000 0.467 178 S N 8.552 124.250 115.700 -0.003 0.000 2.545 178 S HA 0.400 4.864 4.470 -0.011 0.000 0.275 178 S C -0.958 173.602 174.600 -0.067 0.000 1.299 178 S CA -0.994 57.203 58.200 -0.004 0.000 1.048 178 S CB 0.949 64.195 63.200 0.077 0.000 0.938 178 S HN 0.485 nan 8.310 nan 0.000 0.496 179 P HA 0.055 nan 4.420 nan 0.000 0.240 179 P C -0.502 176.623 177.300 -0.292 0.000 1.190 179 P CA 0.388 63.311 63.100 -0.296 0.000 0.781 179 P CB 0.032 31.483 31.700 -0.414 0.000 0.931 180 H N 1.625 120.725 119.070 0.051 0.000 2.787 180 H HA 0.277 4.827 4.556 -0.011 0.000 0.275 180 H C 0.227 175.630 175.328 0.125 0.000 1.183 180 H CA -0.274 55.816 56.048 0.070 0.000 1.290 180 H CB 0.396 30.194 29.762 0.060 0.000 1.438 180 H HN 0.115 nan 8.280 nan 0.000 0.487 181 K N 3.361 123.898 120.400 0.228 0.000 2.244 181 K HA 0.291 4.604 4.320 -0.011 0.000 0.263 181 K C -0.333 176.438 176.600 0.285 0.000 1.103 181 K CA -0.411 56.075 56.287 0.331 0.000 0.966 181 K CB 1.090 33.757 32.500 0.278 0.000 1.429 181 K HN 0.178 nan 8.250 nan 0.000 0.434 182 V N 1.833 121.879 119.914 0.221 0.000 2.427 182 V HA 0.468 4.582 4.120 -0.011 0.000 0.286 182 V C 0.077 175.985 176.094 -0.310 0.000 1.034 182 V CA -0.998 61.270 62.300 -0.055 0.000 0.893 182 V CB 1.435 33.282 31.823 0.040 0.000 0.982 182 V HN 0.714 nan 8.190 nan 0.000 0.452 183 A N 5.598 127.933 122.820 -0.808 0.000 2.287 183 A HA 0.841 5.154 4.320 -0.011 0.000 0.317 183 A C -0.797 176.559 177.584 -0.379 0.000 1.220 183 A CA -0.444 51.065 52.037 -0.880 0.000 0.835 183 A CB 0.433 18.530 19.000 -1.504 0.000 1.180 183 A HN 0.707 nan 8.150 nan 0.000 0.500 184 I N 3.822 124.353 120.570 -0.066 0.000 2.315 184 I HA 0.269 4.433 4.170 -0.011 0.000 0.291 184 I C -0.388 175.738 176.117 0.015 0.000 1.006 184 I CA -0.044 61.247 61.300 -0.015 0.000 1.265 184 I CB 1.143 39.227 38.000 0.140 0.000 1.387 184 I HN 0.391 nan 8.210 nan 0.000 0.475 185 I N 7.615 128.130 120.570 -0.092 0.000 2.354 185 I HA 0.419 4.583 4.170 -0.011 0.000 0.292 185 I C -0.069 176.056 176.117 0.012 0.000 0.989 185 I CA -0.612 60.689 61.300 0.001 0.000 1.188 185 I CB 1.076 39.074 38.000 -0.004 0.000 1.342 185 I HN 0.380 nan 8.210 nan 0.000 0.457 186 I N 7.833 128.407 120.570 0.008 0.000 2.410 186 I HA 0.283 4.446 4.170 -0.011 0.000 0.286 186 I C -2.295 173.894 176.117 0.119 0.000 1.009 186 I CA -1.856 59.423 61.300 -0.035 0.000 1.111 186 I CB 2.442 40.273 38.000 -0.281 0.000 1.262 186 I HN 0.258 nan 8.210 nan 0.000 0.443 187 P HA 0.155 nan 4.420 nan 0.000 0.271 187 P C -1.134 176.413 177.300 0.411 0.000 1.216 187 P CA 0.170 63.451 63.100 0.302 0.000 0.771 187 P CB 0.934 32.830 31.700 0.327 0.000 0.864 188 F N 3.705 123.842 119.950 0.312 0.000 2.601 188 F HA 0.651 5.172 4.527 -0.010 0.000 0.309 188 F C -0.772 175.218 175.800 0.317 0.000 1.089 188 F CA -0.871 57.258 58.000 0.216 0.000 0.940 188 F CB 2.235 41.297 39.000 0.104 0.000 1.273 188 F HN 0.342 nan 8.300 nan 0.000 0.450 189 R N 4.714 124.629 120.500 -0.976 0.000 3.599 189 R HA 0.200 4.533 4.340 -0.011 0.000 0.310 189 R C -1.337 174.523 176.300 -0.733 0.000 1.004 189 R CA -0.007 55.754 56.100 -0.566 0.000 1.105 189 R CB -0.308 30.042 30.300 0.083 0.000 1.350 189 R HN 0.887 nan 8.270 nan 0.000 0.412 190 N N 3.092 121.396 118.700 -0.659 0.000 2.708 190 N HA -0.168 4.566 4.740 -0.011 0.000 0.255 190 N C -0.867 174.453 175.510 -0.316 0.000 1.046 190 N CA 0.641 53.510 53.050 -0.303 0.000 0.715 190 N CB -0.001 38.392 38.487 -0.157 0.000 0.895 190 N HN 0.675 nan 8.380 nan 0.000 0.545 191 R N 0.999 121.283 120.500 -0.360 0.000 2.579 191 R HA 0.045 4.378 4.340 -0.011 0.000 0.386 191 R C 0.828 177.350 176.300 0.370 0.000 1.065 191 R CA -0.374 55.718 56.100 -0.013 0.000 1.143 191 R CB 0.426 30.708 30.300 -0.030 0.000 1.357 191 R HN 0.354 nan 8.270 nan 0.000 0.644 192 Q N 1.132 121.132 119.800 0.333 0.000 2.124 192 Q HA -0.104 4.229 4.340 -0.011 0.000 0.202 192 Q C 1.477 177.530 176.000 0.088 0.000 0.977 192 Q CA 1.751 57.699 55.803 0.240 0.000 0.850 192 Q CB 0.337 29.171 28.738 0.159 0.000 0.901 192 Q HN 0.144 nan 8.270 nan 0.000 0.429 193 E N -0.492 119.718 120.200 0.016 0.000 2.031 193 E HA -0.179 4.164 4.350 -0.011 0.000 0.193 193 E C 1.989 178.646 176.600 0.094 0.000 0.994 193 E CA 1.224 57.610 56.400 -0.023 0.000 0.800 193 E CB -0.388 29.259 29.700 -0.088 0.000 0.752 193 E HN 0.553 nan 8.360 nan 0.000 0.447 194 H N 0.553 119.755 119.070 0.220 0.000 2.352 194 H HA -0.096 4.453 4.556 -0.011 0.000 0.299 194 H C 2.319 177.804 175.328 0.262 0.000 1.097 194 H CA 0.754 56.938 56.048 0.227 0.000 1.311 194 H CB -0.525 29.298 29.762 0.101 0.000 1.377 194 H HN 0.123 nan 8.280 nan 0.000 0.504 195 L N 0.858 122.256 121.223 0.292 0.000 2.042 195 L HA -0.237 4.097 4.340 -0.011 0.000 0.210 195 L C 2.263 179.231 176.870 0.163 0.000 1.076 195 L CA 1.564 56.489 54.840 0.141 0.000 0.749 195 L CB -0.207 41.779 42.059 -0.122 0.000 0.893 195 L HN 0.233 nan 8.230 nan 0.000 0.432 196 K N -0.990 119.464 120.400 0.090 0.000 2.009 196 K HA -0.236 4.077 4.320 -0.011 0.000 0.210 196 K C 1.969 178.646 176.600 0.129 0.000 1.049 196 K CA 2.009 58.307 56.287 0.020 0.000 0.929 196 K CB -0.383 32.038 32.500 -0.133 0.000 0.714 196 K HN 0.284 nan 8.250 nan 0.000 0.440 197 Y N -1.023 119.441 120.300 0.273 0.000 2.181 197 Y HA -0.267 4.276 4.550 -0.011 0.000 0.288 197 Y C 2.334 178.529 175.900 0.492 0.000 1.146 197 Y CA 1.092 59.448 58.100 0.427 0.000 1.164 197 Y CB -0.245 38.493 38.460 0.463 0.000 0.982 197 Y HN 0.267 nan 8.280 nan 0.000 0.515 198 W N 0.706 122.236 121.300 0.383 0.000 2.333 198 W HA -0.257 4.398 4.660 -0.009 0.000 0.316 198 W C 1.860 178.488 176.519 0.182 0.000 1.215 198 W CA 1.958 59.446 57.345 0.239 0.000 1.278 198 W CB -0.506 29.020 29.460 0.110 0.000 1.154 198 W HN -0.032 nan 8.180 nan 0.000 0.486 199 L N -0.748 120.766 121.223 0.483 0.000 2.046 199 L HA -0.263 4.070 4.340 -0.011 0.000 0.208 199 L C 2.433 179.436 176.870 0.222 0.000 1.077 199 L CA 1.613 56.673 54.840 0.366 0.000 0.747 199 L CB -1.360 40.925 42.059 0.377 0.000 0.896 199 L HN 0.094 nan 8.230 nan 0.000 0.432 200 Y N -0.139 120.213 120.300 0.086 0.000 2.114 200 Y HA -0.344 4.199 4.550 -0.011 0.000 0.282 200 Y C 2.352 178.164 175.900 -0.147 0.000 1.165 200 Y CA 1.660 59.731 58.100 -0.049 0.000 1.148 200 Y CB -0.588 37.814 38.460 -0.097 0.000 0.972 200 Y HN 0.063 nan 8.280 nan 0.000 0.504 201 Y N -1.350 118.838 120.300 -0.187 0.000 2.231 201 Y HA -0.153 4.391 4.550 -0.011 0.000 0.294 201 Y C 2.460 178.081 175.900 -0.466 0.000 1.120 201 Y CA 0.816 58.689 58.100 -0.379 0.000 1.141 201 Y CB -0.314 38.003 38.460 -0.238 0.000 1.022 201 Y HN 0.064 nan 8.280 nan 0.000 0.523 202 L N -0.572 120.349 121.223 -0.504 0.000 2.056 202 L HA -0.245 4.088 4.340 -0.011 0.000 0.207 202 L C 2.320 178.872 176.870 -0.531 0.000 1.078 202 L CA 1.833 56.211 54.840 -0.770 0.000 0.749 202 L CB -1.346 39.769 42.059 -1.574 0.000 0.901 202 L HN 0.409 nan 8.230 nan 0.000 0.433 203 H N -0.064 118.820 119.070 -0.309 0.000 2.289 203 H HA -0.127 4.422 4.556 -0.011 0.000 0.296 203 H C -0.242 174.978 175.328 -0.180 0.000 1.091 203 H CA 1.961 57.931 56.048 -0.129 0.000 1.274 203 H CB -1.417 28.337 29.762 -0.014 0.000 1.364 203 H HN 0.258 nan 8.280 nan 0.000 0.490 204 P HA -0.141 nan 4.420 nan 0.000 0.213 204 P C 1.961 179.158 177.300 -0.173 0.000 1.170 204 P CA 1.203 64.211 63.100 -0.154 0.000 0.898 204 P CB -0.192 31.383 31.700 -0.209 0.000 0.787 205 I N -1.340 119.096 120.570 -0.224 0.000 2.113 205 I HA -0.288 3.875 4.170 -0.011 0.000 0.242 205 I C 2.336 178.306 176.117 -0.245 0.000 1.064 205 I CA 1.664 62.818 61.300 -0.243 0.000 1.320 205 I CB -0.860 36.938 38.000 -0.335 0.000 1.028 205 I HN -0.084 nan 8.210 nan 0.000 0.406 206 L N -0.002 121.018 121.223 -0.339 0.000 2.046 206 L HA -0.248 4.085 4.340 -0.011 0.000 0.208 206 L C 2.676 179.526 176.870 -0.032 0.000 1.077 206 L CA 1.503 56.125 54.840 -0.363 0.000 0.747 206 L CB -0.633 40.861 42.059 -0.941 0.000 0.896 206 L HN 0.336 nan 8.230 nan 0.000 0.432 207 Q N -0.539 119.273 119.800 0.020 0.000 2.172 207 Q HA -0.120 4.214 4.340 -0.011 0.000 0.200 207 Q C 2.293 178.329 176.000 0.060 0.000 0.964 207 Q CA 0.833 56.658 55.803 0.037 0.000 0.855 207 Q CB -0.119 28.328 28.738 -0.485 0.000 0.918 207 Q HN 0.436 nan 8.270 nan 0.000 0.444 208 R N 0.894 121.375 120.500 -0.031 0.000 2.115 208 R HA -0.103 4.230 4.340 -0.011 0.000 0.230 208 R C 1.754 178.052 176.300 -0.002 0.000 1.111 208 R CA 1.049 57.132 56.100 -0.028 0.000 0.976 208 R CB -0.028 30.229 30.300 -0.072 0.000 0.870 208 R HN 0.417 nan 8.270 nan 0.000 0.445 209 Q N 0.661 120.460 119.800 -0.001 0.000 2.444 209 Q HA -0.021 4.313 4.340 -0.011 0.000 0.206 209 Q C -0.435 175.619 176.000 0.090 0.000 0.948 209 Q CA 0.031 55.840 55.803 0.011 0.000 0.946 209 Q CB 0.314 29.039 28.738 -0.022 0.000 1.027 209 Q HN 0.271 nan 8.270 nan 0.000 0.513 210 Q N 0.393 120.289 119.800 0.160 0.000 2.453 210 Q HA -0.187 4.147 4.340 -0.011 0.000 0.330 210 Q C -1.059 175.093 176.000 0.253 0.000 1.417 210 Q CA 0.394 56.333 55.803 0.226 0.000 0.902 210 Q CB -2.024 26.803 28.738 0.150 0.000 1.154 210 Q HN 0.401 nan 8.270 nan 0.000 0.395 211 L N 0.436 121.869 121.223 0.350 0.000 2.322 211 L HA 0.427 4.760 4.340 -0.011 0.000 0.281 211 L C 0.369 177.490 176.870 0.419 0.000 1.014 211 L CA -0.980 54.079 54.840 0.365 0.000 0.815 211 L CB 1.344 43.583 42.059 0.299 0.000 1.247 211 L HN 0.044 nan 8.230 nan 0.000 0.421 212 D N 3.349 123.903 120.400 0.257 0.000 2.435 212 D HA 0.182 4.816 4.640 -0.011 0.000 0.230 212 D C -0.896 175.567 176.300 0.272 0.000 1.215 212 D CA 0.088 54.158 54.000 0.117 0.000 0.947 212 D CB -0.007 40.877 40.800 0.141 0.000 1.048 212 D HN 0.325 nan 8.370 nan 0.000 0.512 213 Y N 0.626 121.009 120.300 0.137 0.000 2.662 213 Y HA 0.850 5.393 4.550 -0.011 0.000 0.335 213 Y C -0.177 175.831 175.900 0.181 0.000 1.066 213 Y CA -1.398 56.807 58.100 0.175 0.000 1.116 213 Y CB 1.230 39.777 38.460 0.146 0.000 1.308 213 Y HN 0.162 nan 8.280 nan 0.000 0.502 214 G N 1.333 110.352 108.800 0.366 0.000 2.706 214 G HA2 0.611 4.565 3.960 -0.011 0.000 0.297 214 G HA3 0.611 4.565 3.960 -0.011 0.000 0.297 214 G C -2.065 172.947 174.900 0.185 0.000 1.403 214 G CA -0.951 44.284 45.100 0.226 0.000 0.954 214 G HN 0.537 nan 8.290 nan 0.000 0.500 215 I N 0.832 121.389 120.570 -0.021 0.000 2.412 215 I HA 0.453 4.616 4.170 -0.011 0.000 0.296 215 I C -1.138 174.763 176.117 -0.359 0.000 0.987 215 I CA -1.260 60.039 61.300 -0.001 0.000 1.180 215 I CB 1.266 39.376 38.000 0.182 0.000 1.340 215 I HN 0.400 nan 8.210 nan 0.000 0.455 216 Y N 4.350 124.692 120.300 0.069 0.000 2.346 216 Y HA 0.436 4.979 4.550 -0.011 0.000 0.332 216 Y C -0.086 175.839 175.900 0.042 0.000 0.985 216 Y CA -0.870 57.279 58.100 0.082 0.000 1.112 216 Y CB 2.095 40.592 38.460 0.061 0.000 1.170 216 Y HN 0.165 nan 8.280 nan 0.000 0.447 217 V N 5.745 125.777 119.914 0.197 0.000 2.311 217 V HA 0.292 4.405 4.120 -0.011 0.000 0.275 217 V C -0.316 175.887 176.094 0.182 0.000 1.022 217 V CA -0.645 61.716 62.300 0.101 0.000 0.830 217 V CB 0.621 32.418 31.823 -0.042 0.000 1.012 217 V HN 0.503 nan 8.190 nan 0.000 0.452 218 I N 4.442 125.135 120.570 0.205 0.000 2.294 218 I HA 0.246 4.410 4.170 -0.011 0.000 0.295 218 I C 0.375 176.660 176.117 0.281 0.000 1.098 218 I CA -0.177 61.244 61.300 0.201 0.000 1.277 218 I CB 0.222 38.303 38.000 0.135 0.000 1.434 218 I HN 0.554 nan 8.210 nan 0.000 0.498 219 N N 5.761 124.645 118.700 0.306 0.000 2.414 219 N HA 0.077 4.811 4.740 -0.011 0.000 0.256 219 N C -0.211 175.454 175.510 0.258 0.000 1.029 219 N CA -0.255 53.041 53.050 0.411 0.000 0.948 219 N CB 0.881 39.635 38.487 0.444 0.000 1.102 219 N HN 0.532 nan 8.380 nan 0.000 0.496 220 Q N 3.423 123.361 119.800 0.230 0.000 2.307 220 Q HA 0.308 4.641 4.340 -0.011 0.000 0.259 220 Q C 0.540 176.635 176.000 0.158 0.000 0.998 220 Q CA -0.405 55.477 55.803 0.132 0.000 0.923 220 Q CB 0.814 29.570 28.738 0.030 0.000 1.196 220 Q HN 0.800 nan 8.270 nan 0.000 0.416 221 A N 4.051 126.955 122.820 0.139 0.000 2.015 221 A HA 0.026 4.340 4.320 -0.011 0.000 0.219 221 A C 1.034 178.687 177.584 0.115 0.000 1.163 221 A CA 1.215 53.331 52.037 0.132 0.000 0.646 221 A CB -0.472 18.602 19.000 0.123 0.000 0.806 221 A HN 0.848 nan 8.150 nan 0.000 0.448 222 G N -1.280 107.589 108.800 0.114 0.000 2.485 222 G HA2 0.404 4.358 3.960 -0.011 0.000 0.260 222 G HA3 0.404 4.358 3.960 -0.011 0.000 0.260 222 G C 0.211 175.166 174.900 0.091 0.000 1.459 222 G CA -0.038 45.121 45.100 0.097 0.000 1.060 222 G HN 0.314 nan 8.290 nan 0.000 0.546 223 E N -1.034 119.210 120.200 0.073 0.000 3.029 223 E HA 0.173 4.517 4.350 -0.011 0.000 0.196 223 E C 0.042 176.672 176.600 0.050 0.000 0.973 223 E CA -0.199 56.237 56.400 0.061 0.000 1.242 223 E CB 0.777 30.503 29.700 0.043 0.000 1.056 223 E HN 0.426 nan 8.360 nan 0.000 0.469 224 S N -0.713 115.024 115.700 0.062 0.000 2.767 224 S HA 0.444 4.907 4.470 -0.011 0.000 0.300 224 S C 0.504 175.151 174.600 0.078 0.000 1.123 224 S CA -0.821 57.398 58.200 0.032 0.000 0.992 224 S CB 1.291 64.489 63.200 -0.004 0.000 1.138 224 S HN 0.131 nan 8.310 nan 0.000 0.550 225 M N 1.546 121.169 119.600 0.038 0.000 2.226 225 M HA -0.006 4.468 4.480 -0.011 0.000 0.377 225 M C -0.548 175.898 176.300 0.244 0.000 1.309 225 M CA 0.376 55.732 55.300 0.093 0.000 0.874 225 M CB -0.233 32.356 32.600 -0.019 0.000 1.902 225 M HN 0.718 nan 8.290 nan 0.000 0.485 226 F N 5.044 125.024 119.950 0.050 0.000 2.459 226 F HA 0.154 4.674 4.527 -0.012 0.000 0.346 226 F C 0.505 176.304 175.800 -0.002 0.000 1.128 226 F CA 0.056 58.071 58.000 0.025 0.000 1.268 226 F CB 0.416 39.400 39.000 -0.027 0.000 1.161 226 F HN 0.502 nan 8.300 nan 0.000 0.583 227 N N 5.504 123.774 118.700 -0.718 0.000 2.716 227 N HA 0.144 4.878 4.740 -0.011 0.000 0.253 227 N C 0.803 175.916 175.510 -0.663 0.000 1.170 227 N CA -0.279 52.383 53.050 -0.647 0.000 0.807 227 N CB 0.474 38.354 38.487 -1.012 0.000 1.183 227 N HN 0.876 nan 8.380 nan 0.000 0.524 228 R N 2.092 122.375 120.500 -0.362 0.000 2.088 228 R HA -0.146 4.187 4.340 -0.011 0.000 0.232 228 R C 1.677 177.904 176.300 -0.122 0.000 1.136 228 R CA 2.174 58.197 56.100 -0.128 0.000 0.926 228 R CB -0.189 30.187 30.300 0.128 0.000 0.837 228 R HN 0.474 nan 8.270 nan 0.000 0.429 229 A N 1.271 124.016 122.820 -0.125 0.000 1.903 229 A HA -0.286 4.028 4.320 -0.011 0.000 0.219 229 A C 2.159 179.740 177.584 -0.006 0.000 1.191 229 A CA 2.095 54.093 52.037 -0.065 0.000 0.638 229 A CB -0.653 18.294 19.000 -0.088 0.000 0.823 229 A HN 0.492 nan 8.150 nan 0.000 0.451 230 K N -0.502 119.809 120.400 -0.149 0.000 2.026 230 K HA -0.081 4.232 4.320 -0.011 0.000 0.208 230 K C 1.886 178.415 176.600 -0.119 0.000 1.048 230 K CA 1.500 57.697 56.287 -0.150 0.000 0.929 230 K CB -0.352 31.962 32.500 -0.309 0.000 0.713 230 K HN 0.467 nan 8.250 nan 0.000 0.439 231 L N 0.947 122.069 121.223 -0.168 0.000 2.127 231 L HA -0.210 4.123 4.340 -0.011 0.000 0.211 231 L C 2.275 179.159 176.870 0.024 0.000 1.089 231 L CA 0.999 55.774 54.840 -0.108 0.000 0.757 231 L CB -0.363 41.620 42.059 -0.125 0.000 0.899 231 L HN 0.245 nan 8.230 nan 0.000 0.434 232 L N -0.691 120.605 121.223 0.122 0.000 2.056 232 L HA -0.191 4.142 4.340 -0.011 0.000 0.207 232 L C 2.350 179.390 176.870 0.283 0.000 1.078 232 L CA 0.918 55.948 54.840 0.318 0.000 0.749 232 L CB -0.663 41.662 42.059 0.443 0.000 0.901 232 L HN 0.348 nan 8.230 nan 0.000 0.433 233 N N -0.006 118.810 118.700 0.193 0.000 2.120 233 N HA -0.145 4.588 4.740 -0.011 0.000 0.188 233 N C 1.910 177.479 175.510 0.099 0.000 1.024 233 N CA 1.194 54.348 53.050 0.173 0.000 0.852 233 N CB -0.470 38.087 38.487 0.118 0.000 1.003 233 N HN 0.080 nan 8.380 nan 0.000 0.424 234 V N 0.844 120.712 119.914 -0.077 0.000 2.332 234 V HA -0.184 3.930 4.120 -0.011 0.000 0.248 234 V C 2.415 178.443 176.094 -0.111 0.000 1.055 234 V CA 2.043 64.157 62.300 -0.310 0.000 1.038 234 V CB -1.267 30.219 31.823 -0.561 0.000 0.651 234 V HN 0.357 nan 8.190 nan 0.000 0.450 235 G N -0.761 108.040 108.800 0.001 0.000 2.446 235 G HA2 -0.336 3.618 3.960 -0.011 0.000 0.217 235 G HA3 -0.336 3.618 3.960 -0.011 0.000 0.217 235 G C 1.544 176.430 174.900 -0.022 0.000 1.168 235 G CA 1.079 46.189 45.100 0.016 0.000 0.771 235 G HN 0.484 nan 8.290 nan 0.000 0.551 236 F N 1.522 121.388 119.950 -0.140 0.000 2.065 236 F HA -0.086 4.434 4.527 -0.012 0.000 0.298 236 F C 2.671 178.366 175.800 -0.175 0.000 1.112 236 F CA 2.222 60.011 58.000 -0.352 0.000 1.212 236 F CB -0.147 38.451 39.000 -0.670 0.000 0.975 236 F HN 0.041 nan 8.300 nan 0.000 0.476 237 K N -0.248 120.128 120.400 -0.040 0.000 2.057 237 K HA -0.153 4.160 4.320 -0.011 0.000 0.206 237 K C 2.043 178.617 176.600 -0.043 0.000 1.050 237 K CA 1.470 57.733 56.287 -0.041 0.000 0.935 237 K CB -0.183 32.429 32.500 0.187 0.000 0.715 237 K HN 0.263 nan 8.250 nan 0.000 0.439 238 E N 0.411 120.601 120.200 -0.016 0.000 2.072 238 E HA -0.124 4.219 4.350 -0.011 0.000 0.191 238 E C 1.974 178.533 176.600 -0.069 0.000 0.985 238 E CA 0.978 57.385 56.400 0.013 0.000 0.801 238 E CB -0.193 29.537 29.700 0.050 0.000 0.750 238 E HN 0.272 nan 8.360 nan 0.000 0.452 239 A N 1.293 123.961 122.820 -0.255 0.000 1.902 239 A HA -0.142 4.172 4.320 -0.011 0.000 0.217 239 A C 2.358 179.997 177.584 0.093 0.000 1.181 239 A CA 1.117 52.946 52.037 -0.346 0.000 0.623 239 A CB -0.784 17.880 19.000 -0.560 0.000 0.818 239 A HN 0.200 nan 8.150 nan 0.000 0.443 240 L N -0.666 120.569 121.223 0.020 0.000 2.265 240 L HA -0.171 4.162 4.340 -0.011 0.000 0.215 240 L C 2.211 179.082 176.870 0.002 0.000 1.117 240 L CA 1.222 56.069 54.840 0.012 0.000 0.782 240 L CB -0.301 41.661 42.059 -0.162 0.000 0.914 240 L HN 0.359 nan 8.230 nan 0.000 0.441 241 K N -0.463 119.948 120.400 0.018 0.000 2.439 241 K HA -0.102 4.212 4.320 -0.011 0.000 0.197 241 K C 0.895 177.530 176.600 0.058 0.000 1.041 241 K CA 0.723 57.032 56.287 0.037 0.000 0.970 241 K CB 0.056 32.591 32.500 0.058 0.000 0.773 241 K HN 0.337 nan 8.250 nan 0.000 0.479 242 D N -1.296 119.157 120.400 0.088 0.000 2.431 242 D HA 0.029 4.662 4.640 -0.011 0.000 0.227 242 D C -0.331 176.011 176.300 0.070 0.000 1.030 242 D CA 0.628 54.694 54.000 0.110 0.000 0.897 242 D CB 0.520 41.467 40.800 0.244 0.000 1.058 242 D HN -0.018 nan 8.370 nan 0.000 0.500 243 Y N 0.802 120.920 120.300 -0.303 0.000 2.624 243 Y HA 0.111 4.654 4.550 -0.011 0.000 0.334 243 Y C -1.244 174.378 175.900 -0.464 0.000 1.155 243 Y CA -1.407 56.394 58.100 -0.500 0.000 1.046 243 Y CB 1.255 39.163 38.460 -0.920 0.000 1.316 243 Y HN -0.242 nan 8.280 nan 0.000 0.457 244 D N 2.381 122.331 120.400 -0.749 0.000 2.885 244 D HA 0.035 4.669 4.640 -0.011 0.000 0.234 244 D C -0.521 175.551 176.300 -0.379 0.000 1.129 244 D CA 0.115 53.828 54.000 -0.478 0.000 0.991 244 D CB -1.158 39.384 40.800 -0.429 0.000 1.137 244 D HN 0.377 nan 8.370 nan 0.000 0.459 245 Y N 1.325 121.574 120.300 -0.084 0.000 2.578 245 Y HA -0.039 4.504 4.550 -0.011 0.000 0.339 245 Y C 1.705 177.592 175.900 -0.023 0.000 1.231 245 Y CA -0.260 57.794 58.100 -0.077 0.000 1.461 245 Y CB 0.539 38.837 38.460 -0.271 0.000 1.323 245 Y HN 0.226 nan 8.280 nan 0.000 0.590 246 N N -0.071 118.715 118.700 0.144 0.000 2.159 246 N HA 0.143 4.876 4.740 -0.011 0.000 0.217 246 N C -0.964 174.685 175.510 0.232 0.000 1.223 246 N CA -0.207 52.971 53.050 0.213 0.000 0.896 246 N CB 0.519 39.089 38.487 0.138 0.000 1.064 246 N HN 0.393 nan 8.380 nan 0.000 0.518 247 c N 0.137 118.719 118.600 -0.029 0.000 2.888 247 c HA 0.786 5.350 4.570 -0.011 0.000 0.308 247 c C -2.040 171.710 174.090 -0.567 0.000 1.213 247 c CA -0.925 55.395 56.329 -0.014 0.000 1.461 247 c CB 0.059 42.609 42.510 0.066 0.000 1.934 247 c HN 0.253 nan 8.230 nan 0.000 0.474 248 F N 3.938 123.904 119.950 0.026 0.000 2.557 248 F HA 0.579 5.100 4.527 -0.010 0.000 0.316 248 F C -0.101 175.490 175.800 -0.348 0.000 1.141 248 F CA -0.727 57.125 58.000 -0.247 0.000 0.922 248 F CB 2.061 40.871 39.000 -0.318 0.000 1.194 248 F HN 0.348 nan 8.300 nan 0.000 0.443 249 V N 4.142 123.839 119.914 -0.362 0.000 2.370 249 V HA 0.380 4.494 4.120 -0.011 0.000 0.283 249 V C -0.763 175.073 176.094 -0.431 0.000 1.023 249 V CA -0.775 61.381 62.300 -0.240 0.000 0.857 249 V CB 1.096 32.878 31.823 -0.069 0.000 0.985 249 V HN 0.463 nan 8.190 nan 0.000 0.443 250 F N 3.210 123.222 119.950 0.103 0.000 2.361 250 F HA 0.612 5.132 4.527 -0.011 0.000 0.364 250 F C 0.528 176.346 175.800 0.029 0.000 1.117 250 F CA -0.238 57.820 58.000 0.097 0.000 1.071 250 F CB 1.800 40.894 39.000 0.156 0.000 1.188 250 F HN 0.422 nan 8.300 nan 0.000 0.464 251 S N 2.718 118.499 115.700 0.135 0.000 2.532 251 S HA 0.419 4.883 4.470 -0.011 0.000 0.299 251 S C -0.829 173.799 174.600 0.047 0.000 1.105 251 S CA -0.990 57.279 58.200 0.116 0.000 1.018 251 S CB 0.800 64.148 63.200 0.248 0.000 1.021 251 S HN 0.481 nan 8.310 nan 0.000 0.483 252 D N 2.584 123.013 120.400 0.049 0.000 2.382 252 D HA 0.095 4.729 4.640 -0.011 0.000 0.240 252 D C 1.849 178.121 176.300 -0.046 0.000 1.146 252 D CA -0.120 53.878 54.000 -0.002 0.000 0.897 252 D CB 1.238 42.026 40.800 -0.020 0.000 1.197 252 D HN 0.420 nan 8.370 nan 0.000 0.432 253 V N -0.235 119.619 119.914 -0.100 0.000 2.515 253 V HA -0.217 3.897 4.120 -0.011 0.000 0.250 253 V C 1.343 177.489 176.094 0.086 0.000 1.058 253 V CA 1.601 63.827 62.300 -0.124 0.000 1.064 253 V CB -0.844 30.990 31.823 0.019 0.000 0.675 253 V HN 0.487 nan 8.190 nan 0.000 0.461 254 D N 0.298 120.644 120.400 -0.091 0.000 2.346 254 D HA 0.113 4.747 4.640 -0.011 0.000 0.248 254 D C 0.219 176.440 176.300 -0.132 0.000 1.173 254 D CA 0.255 54.108 54.000 -0.245 0.000 0.878 254 D CB -0.603 39.873 40.800 -0.539 0.000 0.919 254 D HN 0.482 nan 8.370 nan 0.000 0.513 255 L N 0.417 121.690 121.223 0.083 0.000 2.385 255 L HA 0.453 4.787 4.340 -0.011 0.000 0.273 255 L C -0.833 176.113 176.870 0.127 0.000 0.990 255 L CA -1.036 53.839 54.840 0.058 0.000 0.821 255 L CB 2.139 44.234 42.059 0.059 0.000 1.279 255 L HN -0.104 nan 8.230 nan 0.000 0.412 256 I N 4.031 124.606 120.570 0.008 0.000 2.498 256 I HA 0.415 4.578 4.170 -0.011 0.000 0.290 256 I C -2.412 173.658 176.117 -0.077 0.000 1.032 256 I CA -2.375 58.871 61.300 -0.090 0.000 1.073 256 I CB 2.077 39.964 38.000 -0.189 0.000 1.251 256 I HN 0.285 nan 8.210 nan 0.000 0.426 257 P HA 0.321 nan 4.420 nan 0.000 0.281 257 P C 0.006 177.265 177.300 -0.068 0.000 1.252 257 P CA -0.399 62.695 63.100 -0.010 0.000 0.778 257 P CB 1.101 32.847 31.700 0.076 0.000 0.895 258 M N 1.847 121.434 119.600 -0.023 0.000 2.563 258 M HA 0.102 4.575 4.480 -0.011 0.000 0.231 258 M C 0.459 176.756 176.300 -0.006 0.000 1.136 258 M CA 0.571 55.853 55.300 -0.030 0.000 1.026 258 M CB -0.484 32.130 32.600 0.024 0.000 1.597 258 M HN 0.418 nan 8.290 nan 0.000 0.495 259 N N 0.701 119.410 118.700 0.015 0.000 2.542 259 N HA 0.035 4.768 4.740 -0.011 0.000 0.288 259 N C -0.416 175.132 175.510 0.064 0.000 1.115 259 N CA -0.309 52.771 53.050 0.049 0.000 0.924 259 N CB 1.136 39.663 38.487 0.066 0.000 1.526 259 N HN 0.027 nan 8.380 nan 0.000 0.515 260 D N 1.700 122.122 120.400 0.036 0.000 2.392 260 D HA -0.127 4.507 4.640 -0.011 0.000 0.228 260 D C 0.646 176.935 176.300 -0.017 0.000 1.003 260 D CA 0.958 54.948 54.000 -0.016 0.000 0.917 260 D CB -0.134 40.621 40.800 -0.075 0.000 0.890 260 D HN 0.616 nan 8.370 nan 0.000 0.532 261 H N -0.534 118.553 119.070 0.027 0.000 2.535 261 H HA 0.116 4.665 4.556 -0.011 0.000 0.273 261 H C 0.425 175.802 175.328 0.081 0.000 0.983 261 H CA 0.410 56.488 56.048 0.049 0.000 1.238 261 H CB -0.009 29.777 29.762 0.040 0.000 1.412 261 H HN -0.010 nan 8.280 nan 0.000 0.562 262 N N 1.612 120.416 118.700 0.174 0.000 3.050 262 N HA -0.044 4.690 4.740 -0.011 0.000 0.289 262 N C -0.837 174.807 175.510 0.223 0.000 1.209 262 N CA -0.009 53.139 53.050 0.163 0.000 1.154 262 N CB -0.438 38.131 38.487 0.136 0.000 1.444 262 N HN 0.106 nan 8.380 nan 0.000 0.529 263 T N 2.434 117.122 114.554 0.223 0.000 2.866 263 T HA -0.103 4.241 4.350 -0.011 0.000 0.293 263 T C 0.377 175.259 174.700 0.304 0.000 1.005 263 T CA 0.343 62.578 62.100 0.226 0.000 1.162 263 T CB 0.078 69.040 68.868 0.156 0.000 0.968 263 T HN 0.205 nan 8.240 nan 0.000 0.530 264 Y N 4.546 124.847 120.300 0.002 0.000 2.724 264 Y HA 0.237 4.780 4.550 -0.011 0.000 0.354 264 Y C 1.261 177.158 175.900 -0.004 0.000 1.270 264 Y CA -0.874 57.229 58.100 0.004 0.000 1.902 264 Y CB -0.730 37.693 38.460 -0.061 0.000 1.981 264 Y HN 0.591 nan 8.280 nan 0.000 0.428 265 R N -1.626 118.949 120.500 0.125 0.000 2.947 265 R HA 0.833 5.166 4.340 -0.011 0.000 0.253 265 R C -1.246 175.164 176.300 0.184 0.000 1.208 265 R CA -0.818 55.277 56.100 -0.009 0.000 1.012 265 R CB 0.508 30.523 30.300 -0.476 0.000 1.267 265 R HN 0.123 nan 8.270 nan 0.000 0.473 266 c N 0.294 118.972 118.600 0.130 0.000 2.351 266 c HA 0.700 5.263 4.570 -0.011 0.000 0.359 266 c C -0.545 173.688 174.090 0.239 0.000 1.193 266 c CA -0.287 56.230 56.329 0.315 0.000 2.270 266 c CB 0.127 42.796 42.510 0.265 0.000 2.369 266 c HN 0.551 nan 8.230 nan 0.000 0.553 267 F N 0.063 120.092 119.950 0.132 0.000 2.746 267 F HA 0.384 4.905 4.527 -0.011 0.000 0.378 267 F C 1.684 177.559 175.800 0.125 0.000 1.165 267 F CA -0.582 57.491 58.000 0.122 0.000 1.089 267 F CB 0.306 39.371 39.000 0.108 0.000 1.439 267 F HN 0.560 nan 8.300 nan 0.000 0.516 268 S N -0.874 115.010 115.700 0.307 0.000 2.442 268 S HA -0.016 4.447 4.470 -0.011 0.000 0.236 268 S C 0.336 175.044 174.600 0.181 0.000 1.007 268 S CA 0.851 59.169 58.200 0.196 0.000 0.965 268 S CB -0.243 63.052 63.200 0.159 0.000 0.773 268 S HN 0.524 nan 8.310 nan 0.000 0.504 269 Q N 0.659 120.587 119.800 0.213 0.000 2.484 269 Q HA 0.560 4.894 4.340 -0.011 0.000 0.285 269 Q C -3.148 172.974 176.000 0.203 0.000 1.097 269 Q CA -2.493 53.405 55.803 0.157 0.000 0.802 269 Q CB 1.280 30.083 28.738 0.107 0.000 1.444 269 Q HN 0.050 nan 8.270 nan 0.000 0.429 270 P HA 0.053 nan 4.420 nan 0.000 0.265 270 P C -0.424 177.069 177.300 0.322 0.000 1.193 270 P CA 0.238 63.505 63.100 0.278 0.000 0.765 270 P CB 0.546 32.372 31.700 0.209 0.000 0.823 271 R N 2.619 123.319 120.500 0.334 0.000 2.312 271 R HA 0.245 4.578 4.340 -0.011 0.000 0.311 271 R C -0.157 176.266 176.300 0.204 0.000 1.004 271 R CA -0.338 55.862 56.100 0.166 0.000 0.902 271 R CB 0.560 30.837 30.300 -0.038 0.000 1.073 271 R HN 0.661 nan 8.270 nan 0.000 0.457 272 H N 4.761 123.862 119.070 0.050 0.000 2.581 272 H HA 0.225 4.775 4.556 -0.011 0.000 0.308 272 H C 0.652 175.905 175.328 -0.125 0.000 1.040 272 H CA -0.359 55.633 56.048 -0.094 0.000 1.231 272 H CB 0.789 30.612 29.762 0.101 0.000 1.396 272 H HN 0.572 nan 8.280 nan 0.000 0.467 273 I N 2.758 123.155 120.570 -0.289 0.000 2.364 273 I HA -0.143 4.021 4.170 -0.011 0.000 0.241 273 I C 1.491 177.400 176.117 -0.347 0.000 1.082 273 I CA 0.442 61.555 61.300 -0.311 0.000 1.401 273 I CB -0.058 37.721 38.000 -0.369 0.000 1.126 273 I HN 0.513 nan 8.210 nan 0.000 0.429 274 S N 1.426 116.906 115.700 -0.367 0.000 3.988 274 S HA 0.092 4.556 4.470 -0.011 0.000 0.180 274 S C 1.157 175.523 174.600 -0.391 0.000 1.242 274 S CA -0.339 57.705 58.200 -0.261 0.000 0.947 274 S CB -0.498 62.643 63.200 -0.098 0.000 1.519 274 S HN 0.127 nan 8.310 nan 0.000 0.439 275 V N 0.729 120.417 119.914 -0.376 0.000 2.427 275 V HA 0.091 4.204 4.120 -0.011 0.000 0.248 275 V C 1.471 177.529 176.094 -0.059 0.000 1.051 275 V CA 1.564 63.719 62.300 -0.242 0.000 1.048 275 V CB -0.819 30.923 31.823 -0.135 0.000 0.666 275 V HN 0.926 nan 8.190 nan 0.000 0.456 276 A N 0.425 123.228 122.820 -0.028 0.000 2.409 276 A HA 0.740 5.053 4.320 -0.011 0.000 0.300 276 A C -0.563 176.946 177.584 -0.125 0.000 1.273 276 A CA -0.396 51.661 52.037 0.034 0.000 0.774 276 A CB 0.595 19.716 19.000 0.202 0.000 1.144 276 A HN 0.295 nan 8.150 nan 0.000 0.472 277 M N 2.212 121.665 119.600 -0.245 0.000 2.268 277 M HA 0.214 4.687 4.480 -0.011 0.000 0.344 277 M C 0.834 176.636 176.300 -0.831 0.000 1.106 277 M CA -0.651 54.365 55.300 -0.473 0.000 1.010 277 M CB 1.728 34.130 32.600 -0.329 0.000 1.649 277 M HN 0.871 nan 8.290 nan 0.000 0.443 278 D N 2.585 122.315 120.400 -1.115 0.000 2.158 278 D HA -0.270 4.364 4.640 -0.011 0.000 0.197 278 D C 1.334 177.331 176.300 -0.505 0.000 0.995 278 D CA 1.844 55.202 54.000 -1.070 0.000 0.846 278 D CB -0.278 40.187 40.800 -0.559 0.000 0.941 278 D HN 0.721 nan 8.370 nan 0.000 0.456 279 K N -0.423 119.680 120.400 -0.494 0.000 2.515 279 K HA -0.066 4.247 4.320 -0.011 0.000 0.196 279 K C 0.555 176.922 176.600 -0.387 0.000 1.038 279 K CA 0.697 56.710 56.287 -0.456 0.000 0.967 279 K CB -0.472 31.664 32.500 -0.608 0.000 0.780 279 K HN 0.303 nan 8.250 nan 0.000 0.483 280 F N 0.864 120.670 119.950 -0.241 0.000 2.850 280 F HA 0.303 4.823 4.527 -0.012 0.000 0.329 280 F C 0.828 176.549 175.800 -0.132 0.000 1.182 280 F CA -0.541 57.341 58.000 -0.196 0.000 1.270 280 F CB 1.338 40.185 39.000 -0.255 0.000 0.979 280 F HN 0.258 nan 8.300 nan 0.000 0.506 281 G N 0.120 108.962 108.800 0.071 0.000 2.212 281 G HA2 -0.391 3.563 3.960 -0.011 0.000 0.267 281 G HA3 -0.391 3.563 3.960 -0.011 0.000 0.267 281 G C 0.438 175.499 174.900 0.270 0.000 1.002 281 G CA 0.450 45.639 45.100 0.148 0.000 0.729 281 G HN 0.549 nan 8.290 nan 0.000 0.517 282 F N -1.100 118.864 119.950 0.023 0.000 3.057 282 F HA -0.239 4.282 4.527 -0.010 0.000 0.287 282 F C 1.126 176.926 175.800 -0.000 0.000 0.834 282 F CA 1.492 59.494 58.000 0.003 0.000 1.147 282 F CB -1.878 37.113 39.000 -0.015 0.000 1.245 282 F HN 1.102 nan 8.300 nan 0.000 0.509 283 S N -0.366 115.404 115.700 0.116 0.000 2.532 283 S HA 0.685 5.149 4.470 -0.011 0.000 0.299 283 S C -0.481 174.080 174.600 -0.065 0.000 1.105 283 S CA -1.153 57.069 58.200 0.036 0.000 1.018 283 S CB 2.195 65.405 63.200 0.017 0.000 1.021 283 S HN 0.221 nan 8.310 nan 0.000 0.483 284 L N 3.830 125.006 121.223 -0.079 0.000 2.578 284 L HA 0.257 4.590 4.340 -0.011 0.000 0.279 284 L C -1.561 175.104 176.870 -0.342 0.000 1.227 284 L CA -1.027 53.708 54.840 -0.175 0.000 0.900 284 L CB -0.044 41.982 42.059 -0.055 0.000 1.144 284 L HN 0.561 nan 8.230 nan 0.000 0.496 285 P HA -0.050 nan 4.420 nan 0.000 0.220 285 P C -1.658 175.416 177.300 -0.377 0.000 1.148 285 P CA 1.123 63.775 63.100 -0.746 0.000 0.803 285 P CB 0.119 31.048 31.700 -1.285 0.000 0.782 286 Y N -7.523 112.669 120.300 -0.180 0.000 2.717 286 Y HA 0.221 4.764 4.550 -0.011 0.000 0.345 286 Y C 0.785 176.650 175.900 -0.058 0.000 1.187 286 Y CA -1.449 56.585 58.100 -0.109 0.000 1.128 286 Y CB -0.337 38.049 38.460 -0.123 0.000 1.360 286 Y HN -0.339 nan 8.280 nan 0.000 0.467 287 V N -0.345 119.673 119.914 0.173 0.000 2.568 287 V HA -0.259 3.855 4.120 -0.011 0.000 0.253 287 V C 1.250 177.381 176.094 0.063 0.000 1.072 287 V CA 2.165 64.528 62.300 0.104 0.000 1.084 287 V CB -0.870 30.999 31.823 0.077 0.000 0.676 287 V HN 0.878 nan 8.190 nan 0.000 0.469 288 Q N -0.874 118.955 119.800 0.048 0.000 2.204 288 Q HA 0.177 4.511 4.340 -0.011 0.000 0.209 288 Q C 0.123 175.957 176.000 -0.277 0.000 0.861 288 Q CA -0.499 54.961 55.803 -0.571 0.000 0.971 288 Q CB -0.240 27.863 28.738 -1.058 0.000 1.095 288 Q HN 0.666 nan 8.270 nan 0.000 0.486 289 Y N 0.721 120.884 120.300 -0.227 0.000 2.402 289 Y HA 0.152 4.695 4.550 -0.011 0.000 0.333 289 Y C -0.479 175.200 175.900 -0.368 0.000 1.076 289 Y CA -0.604 57.232 58.100 -0.439 0.000 1.299 289 Y CB 0.420 38.411 38.460 -0.780 0.000 1.197 289 Y HN 0.103 nan 8.280 nan 0.000 0.517 290 F N 5.175 124.519 119.950 -1.011 0.000 2.810 290 F HA 0.488 5.008 4.527 -0.012 0.000 0.353 290 F C 0.363 175.695 175.800 -0.779 0.000 1.227 290 F CA -0.621 56.821 58.000 -0.931 0.000 1.210 290 F CB 0.011 38.776 39.000 -0.392 0.000 1.039 290 F HN 0.581 nan 8.300 nan 0.000 0.509 291 G N -0.431 107.652 108.800 -1.195 0.000 2.462 291 G HA2 0.497 4.451 3.960 -0.011 0.000 0.319 291 G HA3 0.497 4.451 3.960 -0.011 0.000 0.319 291 G C 0.599 175.450 174.900 -0.083 0.000 1.171 291 G CA 0.112 44.819 45.100 -0.655 0.000 0.920 291 G HN 0.869 nan 8.290 nan 0.000 0.499 292 G N -1.306 107.485 108.800 -0.016 0.000 4.794 292 G HA2 -0.127 3.827 3.960 -0.011 0.000 0.275 292 G HA3 -0.127 3.827 3.960 -0.011 0.000 0.275 292 G C -0.162 174.741 174.900 0.005 0.000 1.648 292 G CA 0.420 45.552 45.100 0.054 0.000 1.154 292 G HN 1.693 nan 8.290 nan 0.000 0.680 293 V N 1.832 121.732 119.914 -0.023 0.000 2.623 293 V HA 0.758 4.872 4.120 -0.011 0.000 0.304 293 V C 0.027 176.031 176.094 -0.149 0.000 1.054 293 V CA 0.246 62.506 62.300 -0.066 0.000 0.882 293 V CB 1.561 33.333 31.823 -0.084 0.000 1.002 293 V HN 1.654 nan 8.190 nan 0.000 0.424 294 S N 2.708 118.334 115.700 -0.123 0.000 2.638 294 S HA 0.992 5.456 4.470 -0.011 0.000 0.274 294 S C -0.732 173.932 174.600 0.106 0.000 1.157 294 S CA -0.476 57.631 58.200 -0.155 0.000 0.826 294 S CB 2.377 65.207 63.200 -0.616 0.000 1.139 294 S HN 1.583 nan 8.310 nan 0.000 0.474 295 A N 0.605 123.543 122.820 0.195 0.000 2.422 295 A HA 0.828 5.141 4.320 -0.011 0.000 0.302 295 A C -1.761 176.091 177.584 0.445 0.000 1.041 295 A CA -0.581 51.636 52.037 0.301 0.000 0.708 295 A CB 1.007 20.110 19.000 0.173 0.000 1.257 295 A HN 0.691 nan 8.150 nan 0.000 0.414 296 L N 1.324 122.874 121.223 0.545 0.000 2.422 296 L HA 0.604 4.938 4.340 -0.011 0.000 0.264 296 L C 0.761 177.931 176.870 0.499 0.000 0.984 296 L CA -0.131 55.023 54.840 0.522 0.000 0.819 296 L CB 2.225 44.644 42.059 0.599 0.000 1.330 296 L HN 0.866 nan 8.230 nan 0.000 0.410 297 S N 0.867 116.812 115.700 0.408 0.000 2.614 297 S HA 0.243 4.706 4.470 -0.011 0.000 0.265 297 S C 1.093 175.983 174.600 0.482 0.000 1.303 297 S CA -0.319 58.124 58.200 0.405 0.000 1.000 297 S CB 0.860 64.235 63.200 0.292 0.000 0.935 297 S HN 0.700 nan 8.310 nan 0.000 0.551 298 K N 0.097 120.832 120.400 0.559 0.000 2.044 298 K HA -0.236 4.078 4.320 -0.011 0.000 0.210 298 K C 2.183 178.991 176.600 0.347 0.000 1.049 298 K CA 1.761 58.386 56.287 0.563 0.000 0.927 298 K CB -0.330 32.502 32.500 0.552 0.000 0.713 298 K HN 0.584 nan 8.250 nan 0.000 0.443 299 Q N 0.991 120.950 119.800 0.266 0.000 2.030 299 Q HA -0.185 4.149 4.340 -0.011 0.000 0.204 299 Q C 2.007 178.087 176.000 0.134 0.000 0.986 299 Q CA 1.903 57.809 55.803 0.172 0.000 0.843 299 Q CB -0.210 28.613 28.738 0.143 0.000 0.904 299 Q HN 0.426 nan 8.270 nan 0.000 0.420 300 Q N -1.291 118.611 119.800 0.170 0.000 2.096 300 Q HA -0.169 4.164 4.340 -0.011 0.000 0.204 300 Q C 1.909 177.958 176.000 0.081 0.000 0.982 300 Q CA 1.382 57.265 55.803 0.133 0.000 0.850 300 Q CB -0.314 28.540 28.738 0.192 0.000 0.901 300 Q HN 0.328 nan 8.270 nan 0.000 0.422 301 F N 1.116 121.027 119.950 -0.064 0.000 2.075 301 F HA -0.245 4.275 4.527 -0.012 0.000 0.297 301 F C 1.806 177.379 175.800 -0.378 0.000 1.113 301 F CA 1.056 58.861 58.000 -0.324 0.000 1.218 301 F CB -0.213 38.441 39.000 -0.577 0.000 0.984 301 F HN 0.010 nan 8.300 nan 0.000 0.472 302 L N 0.038 121.137 121.223 -0.207 0.000 2.012 302 L HA -0.240 4.094 4.340 -0.011 0.000 0.210 302 L C 2.871 179.616 176.870 -0.208 0.000 1.073 302 L CA 2.101 56.817 54.840 -0.207 0.000 0.748 302 L CB -1.936 40.125 42.059 0.003 0.000 0.891 302 L HN 0.360 nan 8.230 nan 0.000 0.431 303 S N 0.057 115.685 115.700 -0.120 0.000 2.392 303 S HA -0.207 4.257 4.470 -0.011 0.000 0.232 303 S C 1.675 176.193 174.600 -0.137 0.000 1.041 303 S CA 1.765 59.910 58.200 -0.092 0.000 1.026 303 S CB -0.411 62.766 63.200 -0.040 0.000 0.845 303 S HN 0.524 nan 8.310 nan 0.000 0.465 304 I N -1.387 119.048 120.570 -0.225 0.000 3.861 304 I HA 0.378 4.541 4.170 -0.011 0.000 0.329 304 I C 0.543 176.482 176.117 -0.297 0.000 1.321 304 I CA 0.099 61.267 61.300 -0.220 0.000 1.126 304 I CB -0.846 37.038 38.000 -0.194 0.000 1.018 304 I HN 0.381 nan 8.210 nan 0.000 0.407 305 N N 2.043 120.530 118.700 -0.356 0.000 2.758 305 N HA -0.182 4.551 4.740 -0.011 0.000 0.248 305 N C 0.861 176.036 175.510 -0.558 0.000 1.076 305 N CA 0.233 53.073 53.050 -0.351 0.000 0.696 305 N CB -0.975 37.396 38.487 -0.194 0.000 0.979 305 N HN 0.942 nan 8.380 nan 0.000 0.550 306 G N -0.508 107.609 108.800 -1.139 0.000 2.564 306 G HA2 -0.323 3.631 3.960 -0.011 0.000 0.273 306 G HA3 -0.323 3.631 3.960 -0.011 0.000 0.273 306 G C -0.366 173.923 174.900 -1.019 0.000 1.242 306 G CA 0.553 44.505 45.100 -1.914 0.000 0.951 306 G HN 0.318 nan 8.290 nan 0.000 0.564 307 F N 2.383 122.079 119.950 -0.424 0.000 2.575 307 F HA 0.653 5.173 4.527 -0.012 0.000 0.330 307 F C -1.535 174.192 175.800 -0.122 0.000 1.056 307 F CA -2.100 55.766 58.000 -0.223 0.000 0.964 307 F CB 1.385 40.292 39.000 -0.154 0.000 1.258 307 F HN 0.356 nan 8.300 nan 0.000 0.484 308 P HA 0.085 nan 4.420 nan 0.000 0.269 308 P C -0.469 176.904 177.300 0.120 0.000 1.215 308 P CA 0.065 63.265 63.100 0.166 0.000 0.780 308 P CB 1.066 32.959 31.700 0.322 0.000 0.898 309 N N 1.163 119.916 118.700 0.089 0.000 2.181 309 N HA 0.049 4.783 4.740 -0.011 0.000 0.207 309 N C 0.700 176.176 175.510 -0.055 0.000 1.182 309 N CA 0.187 53.224 53.050 -0.023 0.000 0.893 309 N CB 0.063 38.558 38.487 0.013 0.000 1.032 309 N HN 0.485 nan 8.380 nan 0.000 0.513 310 N N -0.307 118.456 118.700 0.106 0.000 2.353 310 N HA 0.028 4.762 4.740 -0.011 0.000 0.185 310 N C -0.541 175.073 175.510 0.174 0.000 1.098 310 N CA 0.015 53.172 53.050 0.178 0.000 0.872 310 N CB 0.226 38.806 38.487 0.155 0.000 0.970 310 N HN 0.102 nan 8.380 nan 0.000 0.467 311 Y N -0.548 119.780 120.300 0.047 0.000 2.393 311 Y HA 0.050 4.595 4.550 -0.008 0.000 0.338 311 Y C -0.098 175.811 175.900 0.015 0.000 1.029 311 Y CA -0.294 57.879 58.100 0.122 0.000 1.239 311 Y CB 0.310 38.768 38.460 -0.004 0.000 1.170 311 Y HN 0.104 nan 8.280 nan 0.000 0.515 312 W N 1.684 123.166 121.300 0.302 0.000 2.862 312 W HA 0.425 5.098 4.660 0.022 0.000 0.426 312 W C 0.791 177.185 176.519 -0.209 0.000 0.950 312 W CA -0.078 57.246 57.345 -0.035 0.000 2.150 312 W CB 0.617 29.935 29.460 -0.237 0.000 1.161 312 W HN 0.796 nan 8.180 nan 0.000 0.696 313 G N -0.926 107.921 108.800 0.077 0.000 2.135 313 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.183 313 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.183 313 G C 0.549 175.430 174.900 -0.032 0.000 1.004 313 G CA -0.189 44.923 45.100 0.020 0.000 0.677 313 G HN 0.308 nan 8.290 nan 0.000 0.512 314 W N 0.616 121.976 121.300 0.099 0.000 3.114 314 W HA 0.453 5.098 4.660 -0.025 0.000 0.279 314 W C 1.342 177.810 176.519 -0.086 0.000 1.277 314 W CA 1.396 58.757 57.345 0.026 0.000 1.630 314 W CB 0.314 29.770 29.460 -0.006 0.000 1.087 314 W HN 1.316 nan 8.180 nan 0.000 0.637 315 G N -0.166 108.698 108.800 0.106 0.000 2.719 315 G HA2 0.232 4.186 3.960 -0.011 0.000 0.686 315 G HA3 0.232 4.186 3.960 -0.011 0.000 0.686 315 G C 0.505 175.033 174.900 -0.620 0.000 1.201 315 G CA -0.265 44.733 45.100 -0.170 0.000 0.768 315 G HN 0.850 nan 8.290 nan 0.000 0.629 316 G N 0.402 108.939 108.800 -0.438 0.000 2.201 316 G HA2 -0.058 3.895 3.960 -0.011 0.000 0.212 316 G HA3 -0.058 3.895 3.960 -0.011 0.000 0.212 316 G C 1.180 175.758 174.900 -0.536 0.000 0.994 316 G CA 1.182 46.077 45.100 -0.342 0.000 0.644 316 G HN 2.034 nan 8.290 nan 0.000 0.508 317 E N 1.993 121.752 120.200 -0.735 0.000 2.110 317 E HA -0.176 4.167 4.350 -0.011 0.000 0.193 317 E C 1.736 178.008 176.600 -0.546 0.000 0.988 317 E CA 1.806 57.592 56.400 -1.023 0.000 0.804 317 E CB -0.574 28.765 29.700 -0.600 0.000 0.745 317 E HN 0.572 nan 8.360 nan 0.000 0.458 318 D N 1.188 121.387 120.400 -0.334 0.000 2.178 318 D HA -0.180 4.454 4.640 -0.011 0.000 0.202 318 D C 1.211 177.435 176.300 -0.126 0.000 0.974 318 D CA 0.945 54.801 54.000 -0.239 0.000 0.841 318 D CB -0.387 40.267 40.800 -0.244 0.000 0.953 318 D HN 0.097 nan 8.370 nan 0.000 0.478 319 D N 0.763 121.112 120.400 -0.085 0.000 2.183 319 D HA -0.132 4.502 4.640 -0.011 0.000 0.203 319 D C 1.700 177.999 176.300 -0.002 0.000 0.969 319 D CA 0.671 54.676 54.000 0.009 0.000 0.842 319 D CB -0.235 40.625 40.800 0.100 0.000 0.957 319 D HN 0.314 nan 8.370 nan 0.000 0.484 320 D N 0.955 121.276 120.400 -0.132 0.000 2.097 320 D HA -0.120 4.513 4.640 -0.011 0.000 0.195 320 D C 2.267 178.535 176.300 -0.052 0.000 0.989 320 D CA 0.580 54.531 54.000 -0.082 0.000 0.827 320 D CB 0.034 40.672 40.800 -0.270 0.000 0.966 320 D HN 0.179 nan 8.370 nan 0.000 0.456 321 I N 0.124 120.621 120.570 -0.122 0.000 2.264 321 I HA -0.282 3.882 4.170 -0.011 0.000 0.248 321 I C 2.432 178.480 176.117 -0.115 0.000 1.111 321 I CA 0.889 62.138 61.300 -0.086 0.000 1.382 321 I CB -0.425 37.460 38.000 -0.192 0.000 1.060 321 I HN 0.109 nan 8.210 nan 0.000 0.418 322 Y N 2.168 122.316 120.300 -0.253 0.000 2.242 322 Y HA -0.233 4.310 4.550 -0.011 0.000 0.291 322 Y C 2.356 178.084 175.900 -0.287 0.000 1.137 322 Y CA 1.596 59.480 58.100 -0.361 0.000 1.181 322 Y CB -0.214 38.087 38.460 -0.265 0.000 0.989 322 Y HN 0.179 nan 8.280 nan 0.000 0.527 323 N N 0.457 119.101 118.700 -0.093 0.000 2.120 323 N HA -0.146 4.588 4.740 -0.011 0.000 0.188 323 N C 1.847 177.196 175.510 -0.268 0.000 1.024 323 N CA 1.583 54.486 53.050 -0.245 0.000 0.852 323 N CB -0.414 38.040 38.487 -0.055 0.000 1.003 323 N HN 0.419 nan 8.380 nan 0.000 0.424 324 R N 0.697 121.155 120.500 -0.069 0.000 2.091 324 R HA -0.036 4.298 4.340 -0.011 0.000 0.238 324 R C 2.279 178.518 176.300 -0.101 0.000 1.136 324 R CA 0.865 56.974 56.100 0.015 0.000 0.959 324 R CB -0.548 29.754 30.300 0.003 0.000 0.856 324 R HN 0.243 nan 8.270 nan 0.000 0.437 325 L N 0.161 121.230 121.223 -0.256 0.000 2.042 325 L HA -0.187 4.146 4.340 -0.011 0.000 0.210 325 L C 2.740 179.412 176.870 -0.330 0.000 1.076 325 L CA 1.366 56.019 54.840 -0.313 0.000 0.749 325 L CB -0.690 41.072 42.059 -0.495 0.000 0.893 325 L HN 0.268 nan 8.230 nan 0.000 0.432 326 A N -0.131 122.395 122.820 -0.491 0.000 1.898 326 A HA -0.185 4.128 4.320 -0.011 0.000 0.216 326 A C 2.123 179.547 177.584 -0.267 0.000 1.181 326 A CA 1.312 53.075 52.037 -0.458 0.000 0.620 326 A CB -0.877 17.749 19.000 -0.623 0.000 0.819 326 A HN 0.322 nan 8.150 nan 0.000 0.442 327 F N -0.525 119.341 119.950 -0.140 0.000 2.171 327 F HA -0.123 4.397 4.527 -0.011 0.000 0.300 327 F C 2.165 177.913 175.800 -0.088 0.000 1.090 327 F CA 0.665 58.609 58.000 -0.094 0.000 1.293 327 F CB 0.089 39.042 39.000 -0.079 0.000 1.013 327 F HN 0.032 nan 8.300 nan 0.000 0.486 328 R N 0.815 121.357 120.500 0.071 0.000 2.423 328 R HA 0.121 4.455 4.340 -0.011 0.000 0.248 328 R C 1.059 177.351 176.300 -0.014 0.000 1.019 328 R CA 0.502 56.612 56.100 0.016 0.000 1.119 328 R CB -0.860 29.431 30.300 -0.015 0.000 1.176 328 R HN 0.347 nan 8.270 nan 0.000 0.526 329 G N 1.461 110.247 108.800 -0.024 0.000 2.283 329 G HA2 -0.311 3.643 3.960 -0.011 0.000 0.280 329 G HA3 -0.311 3.643 3.960 -0.011 0.000 0.280 329 G C 0.221 175.087 174.900 -0.057 0.000 1.029 329 G CA 0.680 45.757 45.100 -0.039 0.000 0.840 329 G HN 0.275 nan 8.290 nan 0.000 0.505 330 M N -0.124 119.418 119.600 -0.097 0.000 2.706 330 M HA 0.652 5.126 4.480 -0.011 0.000 0.304 330 M C 0.725 176.936 176.300 -0.149 0.000 1.217 330 M CA -0.259 54.986 55.300 -0.092 0.000 0.922 330 M CB 2.083 34.632 32.600 -0.085 0.000 1.637 330 M HN 0.488 nan 8.290 nan 0.000 0.492 331 S N -0.281 115.355 115.700 -0.106 0.000 2.811 331 S HA 0.782 5.246 4.470 -0.011 0.000 0.311 331 S C -0.882 173.670 174.600 -0.080 0.000 1.152 331 S CA -0.922 57.205 58.200 -0.121 0.000 0.864 331 S CB 1.374 64.546 63.200 -0.047 0.000 1.226 331 S HN 0.440 nan 8.310 nan 0.000 0.541 332 V N 1.839 121.740 119.914 -0.021 0.000 2.407 332 V HA 0.628 4.742 4.120 -0.011 0.000 0.278 332 V C 0.341 176.500 176.094 0.109 0.000 1.037 332 V CA -0.559 61.787 62.300 0.076 0.000 0.900 332 V CB 0.970 32.900 31.823 0.178 0.000 0.983 332 V HN 0.912 nan 8.190 nan 0.000 0.459 333 S N 5.966 121.731 115.700 0.108 0.000 2.508 333 S HA 0.690 5.153 4.470 -0.011 0.000 0.284 333 S C -0.313 174.278 174.600 -0.015 0.000 1.192 333 S CA -0.668 57.552 58.200 0.033 0.000 1.070 333 S CB 0.511 63.712 63.200 0.002 0.000 1.004 333 S HN 0.767 nan 8.310 nan 0.000 0.493 334 R N 2.890 123.371 120.500 -0.033 0.000 2.808 334 R HA 0.567 4.901 4.340 -0.011 0.000 0.272 334 R C -2.642 173.607 176.300 -0.084 0.000 0.995 334 R CA -1.890 54.181 56.100 -0.048 0.000 0.917 334 R CB 1.836 32.168 30.300 0.054 0.000 1.217 334 R HN 0.530 nan 8.270 nan 0.000 0.471 335 P HA 0.092 nan 4.420 nan 0.000 0.278 335 P C -1.072 176.221 177.300 -0.011 0.000 1.258 335 P CA -0.603 62.469 63.100 -0.047 0.000 0.811 335 P CB 0.743 32.416 31.700 -0.045 0.000 1.063 336 N N -0.259 118.446 118.700 0.007 0.000 2.415 336 N HA 0.064 4.797 4.740 -0.011 0.000 0.248 336 N C 1.015 176.531 175.510 0.010 0.000 1.271 336 N CA -0.512 52.544 53.050 0.010 0.000 0.913 336 N CB 0.579 39.071 38.487 0.008 0.000 1.129 336 N HN 0.363 nan 8.380 nan 0.000 0.444 337 A N 1.305 124.134 122.820 0.016 0.000 2.234 337 A HA -0.060 4.253 4.320 -0.011 0.000 0.216 337 A C 1.853 179.455 177.584 0.030 0.000 1.167 337 A CA 0.818 52.873 52.037 0.030 0.000 0.698 337 A CB -0.483 18.538 19.000 0.035 0.000 0.779 337 A HN 0.552 nan 8.150 nan 0.000 0.475 338 V N 0.183 120.100 119.914 0.005 0.000 2.374 338 V HA -0.138 3.975 4.120 -0.011 0.000 0.241 338 V C 2.335 178.430 176.094 0.001 0.000 1.034 338 V CA 1.618 63.908 62.300 -0.016 0.000 1.037 338 V CB -0.513 31.288 31.823 -0.037 0.000 0.682 338 V HN 0.783 nan 8.190 nan 0.000 0.463 339 I N -0.465 120.110 120.570 0.008 0.000 3.059 339 I HA 0.185 4.349 4.170 -0.011 0.000 0.270 339 I C 1.733 177.879 176.117 0.048 0.000 1.238 339 I CA 1.299 62.618 61.300 0.032 0.000 1.478 339 I CB -0.488 37.542 38.000 0.050 0.000 1.097 339 I HN 0.240 nan 8.210 nan 0.000 0.455 340 G N 2.043 110.863 108.800 0.034 0.000 3.379 340 G HA2 0.157 4.111 3.960 -0.011 0.000 0.253 340 G HA3 0.157 4.111 3.960 -0.011 0.000 0.253 340 G C 0.200 175.128 174.900 0.047 0.000 1.262 340 G CA -0.446 44.663 45.100 0.016 0.000 0.959 340 G HN 0.305 nan 8.290 nan 0.000 0.524 341 K N -0.122 120.340 120.400 0.104 0.000 2.218 341 K HA 0.525 4.838 4.320 -0.011 0.000 0.276 341 K C -0.616 176.052 176.600 0.114 0.000 1.022 341 K CA -0.326 56.094 56.287 0.222 0.000 0.946 341 K CB 1.372 34.083 32.500 0.352 0.000 1.000 341 K HN 0.109 nan 8.250 nan 0.000 0.468 342 C N 1.587 120.896 119.300 0.015 0.000 2.888 342 C HA 0.456 4.910 4.460 -0.011 0.000 0.308 342 C C -0.559 174.331 174.990 -0.166 0.000 1.213 342 C CA -1.110 57.870 59.018 -0.064 0.000 1.461 342 C CB 1.763 29.458 27.740 -0.076 0.000 1.934 342 C HN 0.761 nan 8.230 nan 0.000 0.474 343 R N 1.753 122.194 120.500 -0.099 0.000 2.540 343 R HA 0.547 4.880 4.340 -0.011 0.000 0.287 343 R C -0.687 175.561 176.300 -0.087 0.000 0.980 343 R CA -0.449 55.608 56.100 -0.072 0.000 0.966 343 R CB 1.647 31.976 30.300 0.049 0.000 1.106 343 R HN 0.724 nan 8.270 nan 0.000 0.480 344 M N 3.986 123.494 119.600 -0.153 0.000 2.149 344 M HA 0.335 4.809 4.480 -0.011 0.000 0.342 344 M C -0.311 175.746 176.300 -0.404 0.000 1.068 344 M CA -0.728 54.408 55.300 -0.273 0.000 0.991 344 M CB 0.941 33.345 32.600 -0.326 0.000 1.596 344 M HN 0.517 nan 8.290 nan 0.000 0.439 345 I N 6.697 126.839 120.570 -0.714 0.000 2.691 345 I HA -0.053 4.110 4.170 -0.011 0.000 0.288 345 I C 0.348 175.957 176.117 -0.847 0.000 1.143 345 I CA 0.681 61.199 61.300 -1.305 0.000 1.364 345 I CB -0.361 37.060 38.000 -0.964 0.000 1.435 345 I HN 0.580 nan 8.210 nan 0.000 0.551 346 R N 4.546 124.623 120.500 -0.706 0.000 2.850 346 R HA 0.344 4.678 4.340 -0.011 0.000 0.266 346 R C -0.654 175.498 176.300 -0.247 0.000 1.782 346 R CA -0.878 54.957 56.100 -0.442 0.000 1.310 346 R CB 0.188 30.344 30.300 -0.240 0.000 1.337 346 R HN 0.522 nan 8.270 nan 0.000 0.546 347 H N 0.434 119.497 119.070 -0.012 0.000 2.326 347 H HA 0.486 5.036 4.556 -0.011 0.000 0.358 347 H C 0.180 175.537 175.328 0.048 0.000 1.834 347 H CA 0.044 56.128 56.048 0.060 0.000 1.427 347 H CB 0.176 29.987 29.762 0.082 0.000 1.638 347 H HN 0.642 nan 8.280 nan 0.000 0.567 348 S N -1.757 114.079 115.700 0.227 0.000 3.662 348 S HA -0.193 4.271 4.470 -0.011 0.000 0.787 348 S C -0.100 174.555 174.600 0.092 0.000 1.315 348 S CA 0.115 58.391 58.200 0.127 0.000 1.186 348 S CB -0.307 62.964 63.200 0.119 0.000 0.500 348 S HN 0.841 nan 8.310 nan 0.000 0.528 349 R N 2.277 122.814 120.500 0.060 0.000 2.248 349 R HA 0.358 4.692 4.340 -0.011 0.000 0.337 349 R C -1.233 175.086 176.300 0.030 0.000 1.106 349 R CA -0.076 56.050 56.100 0.044 0.000 0.959 349 R CB -0.232 30.087 30.300 0.033 0.000 1.075 349 R HN 0.440 nan 8.270 nan 0.000 0.480 350 D N 3.734 124.148 120.400 0.022 0.000 2.440 350 D HA 0.153 4.787 4.640 -0.011 0.000 0.239 350 D C 0.209 176.505 176.300 -0.006 0.000 1.084 350 D CA -0.417 53.583 54.000 0.001 0.000 0.843 350 D CB 2.043 42.831 40.800 -0.020 0.000 1.097 350 D HN 0.208 nan 8.370 nan 0.000 0.531 351 K N 1.117 121.515 120.400 -0.003 0.000 2.440 351 K HA 0.069 4.383 4.320 -0.011 0.000 0.207 351 K C 0.195 176.792 176.600 -0.006 0.000 1.112 351 K CA 0.023 56.309 56.287 -0.001 0.000 1.036 351 K CB 0.467 32.973 32.500 0.010 0.000 0.935 351 K HN 0.031 nan 8.250 nan 0.000 0.564 352 K N 1.669 122.063 120.400 -0.010 0.000 2.524 352 K HA -0.056 4.258 4.320 -0.011 0.000 0.279 352 K C -0.451 176.138 176.600 -0.019 0.000 0.993 352 K CA 0.131 56.412 56.287 -0.009 0.000 1.030 352 K CB 0.116 32.610 32.500 -0.010 0.000 0.891 352 K HN 0.030 nan 8.250 nan 0.000 0.488 353 N N 2.655 121.353 118.700 -0.003 0.000 2.414 353 N HA 0.027 4.760 4.740 -0.011 0.000 0.256 353 N C -0.571 174.952 175.510 0.022 0.000 1.029 353 N CA -0.101 52.951 53.050 0.003 0.000 0.948 353 N CB 0.648 39.153 38.487 0.030 0.000 1.102 353 N HN 0.309 nan 8.380 nan 0.000 0.496 354 E N 2.996 123.197 120.200 0.003 0.000 2.502 354 E HA -0.015 4.329 4.350 -0.011 0.000 0.261 354 E C -1.883 174.804 176.600 0.145 0.000 0.974 354 E CA -0.918 55.510 56.400 0.046 0.000 0.936 354 E CB 0.287 29.971 29.700 -0.026 0.000 0.926 354 E HN 0.443 nan 8.360 nan 0.000 0.459 355 P HA -0.143 nan 4.420 nan 0.000 0.260 355 P C -0.467 176.877 177.300 0.073 0.000 1.172 355 P CA 0.228 63.371 63.100 0.071 0.000 0.760 355 P CB 0.321 32.050 31.700 0.049 0.000 0.773 356 N N 4.974 123.665 118.700 -0.015 0.000 2.418 356 N HA 0.027 4.760 4.740 -0.011 0.000 0.277 356 N C -1.683 173.728 175.510 -0.165 0.000 1.317 356 N CA -0.931 52.021 53.050 -0.163 0.000 0.922 356 N CB -0.285 38.114 38.487 -0.146 0.000 1.194 356 N HN 0.313 nan 8.380 nan 0.000 0.485 357 P HA -0.045 nan 4.420 nan 0.000 0.266 357 P C -0.792 176.493 177.300 -0.026 0.000 1.195 357 P CA -0.066 62.970 63.100 -0.106 0.000 0.768 357 P CB 0.748 32.387 31.700 -0.102 0.000 0.838 358 Q N 3.242 123.018 119.800 -0.041 0.000 2.204 358 Q HA 0.318 4.651 4.340 -0.011 0.000 0.254 358 Q C -0.805 175.090 176.000 -0.175 0.000 0.981 358 Q CA -0.741 54.997 55.803 -0.109 0.000 0.897 358 Q CB 1.536 30.140 28.738 -0.223 0.000 1.273 358 Q HN 0.467 nan 8.270 nan 0.000 0.464 359 R N 1.773 122.038 120.500 -0.392 0.000 2.265 359 R HA 0.318 4.652 4.340 -0.011 0.000 0.319 359 R C -0.848 175.227 176.300 -0.375 0.000 1.006 359 R CA -0.408 55.402 56.100 -0.485 0.000 0.880 359 R CB 0.412 30.168 30.300 -0.907 0.000 1.077 359 R HN 0.494 nan 8.270 nan 0.000 0.454 360 F N 2.344 122.260 119.950 -0.056 0.000 2.467 360 F HA 0.032 4.554 4.527 -0.008 0.000 0.362 360 F C 0.884 176.666 175.800 -0.030 0.000 1.090 360 F CA -0.013 57.980 58.000 -0.013 0.000 1.202 360 F CB 0.742 39.771 39.000 0.048 0.000 1.113 360 F HN 0.454 nan 8.300 nan 0.000 0.541 361 D N 3.762 124.244 120.400 0.136 0.000 2.500 361 D HA 0.230 4.864 4.640 -0.011 0.000 0.219 361 D C -0.039 176.333 176.300 0.119 0.000 1.137 361 D CA -0.181 53.866 54.000 0.078 0.000 0.946 361 D CB 0.105 40.918 40.800 0.022 0.000 1.022 361 D HN 0.435 nan 8.370 nan 0.000 0.518 362 R N 3.320 123.909 120.500 0.149 0.000 2.734 362 R HA 0.319 4.652 4.340 -0.011 0.000 0.395 362 R C 1.170 177.603 176.300 0.222 0.000 1.096 362 R CA -0.093 56.111 56.100 0.175 0.000 1.071 362 R CB 0.316 30.711 30.300 0.158 0.000 1.348 362 R HN 0.424 nan 8.270 nan 0.000 0.600 363 I N -0.471 120.204 120.570 0.176 0.000 2.315 363 I HA -0.186 3.977 4.170 -0.011 0.000 0.248 363 I C 2.341 178.622 176.117 0.274 0.000 1.117 363 I CA 1.381 62.803 61.300 0.204 0.000 1.404 363 I CB -0.217 37.858 38.000 0.125 0.000 1.071 363 I HN 0.281 nan 8.210 nan 0.000 0.419 364 A N 0.415 123.353 122.820 0.196 0.000 1.873 364 A HA -0.264 4.050 4.320 -0.011 0.000 0.215 364 A C 2.388 180.049 177.584 0.128 0.000 1.186 364 A CA 1.597 53.718 52.037 0.141 0.000 0.616 364 A CB -1.085 17.974 19.000 0.097 0.000 0.823 364 A HN 0.471 nan 8.150 nan 0.000 0.442 365 H N 0.056 119.176 119.070 0.084 0.000 2.352 365 H HA -0.117 4.432 4.556 -0.012 0.000 0.299 365 H C 2.059 177.446 175.328 0.098 0.000 1.097 365 H CA 2.157 58.246 56.048 0.068 0.000 1.311 365 H CB -0.165 29.636 29.762 0.066 0.000 1.377 365 H HN 0.449 nan 8.280 nan 0.000 0.504 366 T N 0.873 115.604 114.554 0.295 0.000 2.701 366 T HA -0.122 4.222 4.350 -0.011 0.000 0.263 366 T C 2.078 176.851 174.700 0.122 0.000 1.040 366 T CA 1.295 63.559 62.100 0.273 0.000 1.147 366 T CB -0.070 69.015 68.868 0.360 0.000 0.865 366 T HN 0.308 nan 8.240 nan 0.000 0.426 367 K N 0.726 121.177 120.400 0.085 0.000 2.074 367 K HA -0.248 4.066 4.320 -0.011 0.000 0.209 367 K C 2.360 178.797 176.600 -0.272 0.000 1.048 367 K CA 1.876 57.891 56.287 -0.454 0.000 0.926 367 K CB -0.120 32.007 32.500 -0.622 0.000 0.713 367 K HN 0.219 nan 8.250 nan 0.000 0.444 368 E N -0.218 119.878 120.200 -0.174 0.000 2.047 368 E HA -0.132 4.211 4.350 -0.011 0.000 0.191 368 E C 1.684 178.172 176.600 -0.188 0.000 0.987 368 E CA 2.245 58.535 56.400 -0.183 0.000 0.799 368 E CB -0.050 29.535 29.700 -0.192 0.000 0.752 368 E HN 0.510 nan 8.360 nan 0.000 0.449 369 T N -2.186 112.243 114.554 -0.208 0.000 3.014 369 T HA 0.084 4.428 4.350 -0.011 0.000 0.250 369 T C 1.895 176.557 174.700 -0.062 0.000 1.060 369 T CA 0.450 62.456 62.100 -0.157 0.000 1.040 369 T CB -0.238 68.487 68.868 -0.237 0.000 0.971 369 T HN 0.150 nan 8.240 nan 0.000 0.497 370 M N 1.108 120.686 119.600 -0.038 0.000 2.147 370 M HA -0.135 4.339 4.480 -0.011 0.000 0.253 370 M C 1.823 178.095 176.300 -0.046 0.000 1.075 370 M CA 1.955 57.247 55.300 -0.013 0.000 1.085 370 M CB -0.464 32.134 32.600 -0.005 0.000 1.305 370 M HN 0.300 nan 8.290 nan 0.000 0.409 371 L N -0.326 120.855 121.223 -0.069 0.000 2.376 371 L HA -0.114 4.219 4.340 -0.011 0.000 0.219 371 L C 2.283 179.121 176.870 -0.054 0.000 1.133 371 L CA 1.241 56.040 54.840 -0.069 0.000 0.816 371 L CB -0.334 41.679 42.059 -0.076 0.000 0.933 371 L HN 0.530 nan 8.230 nan 0.000 0.449 372 S N -3.590 112.083 115.700 -0.046 0.000 2.512 372 S HA 0.065 4.528 4.470 -0.011 0.000 0.216 372 S C 0.360 174.956 174.600 -0.007 0.000 1.006 372 S CA -0.443 57.740 58.200 -0.029 0.000 0.915 372 S CB 0.233 63.413 63.200 -0.033 0.000 0.824 372 S HN 0.205 nan 8.310 nan 0.000 0.497 373 D N 0.556 120.956 120.400 -0.000 0.000 2.453 373 D HA 0.675 5.309 4.640 -0.011 0.000 0.238 373 D C 0.185 176.494 176.300 0.015 0.000 1.088 373 D CA 0.320 54.339 54.000 0.031 0.000 0.854 373 D CB 0.975 41.818 40.800 0.071 0.000 1.076 373 D HN 0.401 nan 8.370 nan 0.000 0.533 374 G N 2.326 111.127 108.800 0.001 0.000 2.404 374 G HA2 -0.055 3.898 3.960 -0.011 0.000 0.253 374 G HA3 -0.055 3.898 3.960 -0.011 0.000 0.253 374 G C 0.565 175.439 174.900 -0.044 0.000 1.253 374 G CA -0.399 44.672 45.100 -0.050 0.000 0.917 374 G HN 0.415 nan 8.290 nan 0.000 0.480 375 L N 1.026 122.181 121.223 -0.114 0.000 2.021 375 L HA -0.200 4.134 4.340 -0.011 0.000 0.215 375 L C 2.916 179.798 176.870 0.019 0.000 1.074 375 L CA 2.689 57.507 54.840 -0.036 0.000 0.760 375 L CB -0.397 41.604 42.059 -0.098 0.000 0.889 375 L HN 0.753 nan 8.230 nan 0.000 0.433 376 N N -1.145 117.548 118.700 -0.012 0.000 2.453 376 N HA -0.151 4.582 4.740 -0.011 0.000 0.183 376 N C 1.384 176.909 175.510 0.025 0.000 1.041 376 N CA 1.316 54.371 53.050 0.009 0.000 0.900 376 N CB -0.535 37.945 38.487 -0.011 0.000 0.961 376 N HN 0.372 nan 8.380 nan 0.000 0.443 377 S N -1.199 114.519 115.700 0.031 0.000 2.554 377 S HA 0.230 4.693 4.470 -0.011 0.000 0.226 377 S C 0.309 174.956 174.600 0.079 0.000 0.980 377 S CA -0.824 57.405 58.200 0.048 0.000 0.939 377 S CB -0.431 62.794 63.200 0.042 0.000 0.832 377 S HN 0.214 nan 8.310 nan 0.000 0.486 378 L N 4.208 125.490 121.223 0.097 0.000 2.433 378 L HA 0.471 4.804 4.340 -0.011 0.000 0.275 378 L C -0.114 176.875 176.870 0.200 0.000 1.128 378 L CA 0.789 55.723 54.840 0.157 0.000 0.875 378 L CB 0.254 42.423 42.059 0.183 0.000 1.171 378 L HN 0.412 nan 8.230 nan 0.000 0.463 379 T N 2.823 117.508 114.554 0.219 0.000 2.861 379 T HA 0.774 5.118 4.350 -0.011 0.000 0.287 379 T C -0.793 174.081 174.700 0.290 0.000 1.003 379 T CA -0.487 61.717 62.100 0.173 0.000 0.977 379 T CB 1.460 70.388 68.868 0.102 0.000 0.996 379 T HN 0.714 nan 8.240 nan 0.000 0.448 380 Y N -0.258 120.083 120.300 0.068 0.000 2.732 380 Y HA 0.667 5.209 4.550 -0.013 0.000 0.342 380 Y C -1.989 173.950 175.900 0.064 0.000 1.203 380 Y CA -1.663 56.480 58.100 0.071 0.000 1.092 380 Y CB 1.251 39.752 38.460 0.069 0.000 1.345 380 Y HN 0.705 nan 8.280 nan 0.000 0.458 381 M N 2.848 122.537 119.600 0.148 0.000 2.181 381 M HA 0.508 4.981 4.480 -0.011 0.000 0.323 381 M C -1.312 175.107 176.300 0.198 0.000 1.004 381 M CA -1.101 54.237 55.300 0.063 0.000 0.941 381 M CB 2.200 34.834 32.600 0.057 0.000 1.579 381 M HN 0.540 nan 8.290 nan 0.000 0.427 382 V N 5.382 125.399 119.914 0.172 0.000 2.381 382 V HA 0.033 4.147 4.120 -0.011 0.000 0.257 382 V C 1.238 177.407 176.094 0.126 0.000 1.057 382 V CA 0.225 62.646 62.300 0.202 0.000 1.013 382 V CB -0.049 31.887 31.823 0.188 0.000 1.069 382 V HN 0.884 nan 8.190 nan 0.000 0.484 383 L N 3.028 124.327 121.223 0.126 0.000 2.109 383 L HA 0.134 4.468 4.340 -0.011 0.000 0.207 383 L C 1.073 177.992 176.870 0.081 0.000 1.086 383 L CA 1.248 56.145 54.840 0.095 0.000 0.760 383 L CB 0.072 42.192 42.059 0.100 0.000 0.910 383 L HN 0.749 nan 8.230 nan 0.000 0.437 384 E N -1.152 119.102 120.200 0.090 0.000 2.388 384 E HA 0.376 4.719 4.350 -0.011 0.000 0.281 384 E C -1.839 174.802 176.600 0.068 0.000 1.046 384 E CA -0.502 55.938 56.400 0.065 0.000 0.825 384 E CB 2.334 32.066 29.700 0.054 0.000 1.243 384 E HN -0.258 nan 8.360 nan 0.000 0.438 385 V N 2.931 122.866 119.914 0.035 0.000 2.525 385 V HA 0.378 4.491 4.120 -0.011 0.000 0.299 385 V C -1.018 175.043 176.094 -0.055 0.000 1.034 385 V CA -0.636 61.679 62.300 0.025 0.000 0.863 385 V CB 1.635 33.487 31.823 0.047 0.000 0.999 385 V HN 0.607 nan 8.190 nan 0.000 0.423 386 Q N 4.530 124.258 119.800 -0.119 0.000 2.325 386 Q HA 0.546 4.879 4.340 -0.011 0.000 0.270 386 Q C -0.714 175.059 176.000 -0.378 0.000 1.020 386 Q CA -0.861 54.748 55.803 -0.324 0.000 0.785 386 Q CB 2.421 30.834 28.738 -0.540 0.000 1.259 386 Q HN 0.466 nan 8.270 nan 0.000 0.452 387 R N 2.865 123.165 120.500 -0.332 0.000 2.870 387 R HA 0.206 4.539 4.340 -0.011 0.000 0.254 387 R C -0.727 175.387 176.300 -0.310 0.000 1.392 387 R CA -0.195 55.751 56.100 -0.256 0.000 1.322 387 R CB -0.643 29.567 30.300 -0.150 0.000 1.205 387 R HN 0.593 nan 8.270 nan 0.000 0.597 388 Y N 1.835 121.922 120.300 -0.356 0.000 2.385 388 Y HA 0.015 4.558 4.550 -0.012 0.000 0.346 388 Y C -0.818 174.941 175.900 -0.236 0.000 1.270 388 Y CA -1.525 56.349 58.100 -0.375 0.000 1.472 388 Y CB 0.199 38.206 38.460 -0.756 0.000 1.354 388 Y HN 0.279 nan 8.280 nan 0.000 0.611 389 P HA -0.163 nan 4.420 nan 0.000 0.215 389 P C 0.913 178.243 177.300 0.050 0.000 1.153 389 P CA 1.684 64.802 63.100 0.030 0.000 0.853 389 P CB 0.205 31.927 31.700 0.037 0.000 0.788 390 L N -3.517 117.797 121.223 0.153 0.000 2.585 390 L HA 0.172 4.505 4.340 -0.011 0.000 0.226 390 L C 0.440 177.648 176.870 0.564 0.000 1.113 390 L CA -0.175 54.834 54.840 0.281 0.000 0.876 390 L CB -0.204 42.037 42.059 0.303 0.000 1.072 390 L HN 0.109 nan 8.230 nan 0.000 0.468 391 Y N -4.813 115.573 120.300 0.143 0.000 2.779 391 Y HA 0.473 5.016 4.550 -0.012 0.000 0.340 391 Y C -0.882 175.029 175.900 0.018 0.000 1.252 391 Y CA -1.385 56.755 58.100 0.066 0.000 1.072 391 Y CB 0.758 39.249 38.460 0.052 0.000 1.343 391 Y HN -0.387 nan 8.280 nan 0.000 0.450 392 T N 2.213 116.742 114.554 -0.041 0.000 2.794 392 T HA 0.383 4.726 4.350 -0.011 0.000 0.280 392 T C -1.161 173.585 174.700 0.076 0.000 0.987 392 T CA -0.847 61.188 62.100 -0.108 0.000 0.993 392 T CB 1.169 69.927 68.868 -0.183 0.000 0.939 392 T HN 0.574 nan 8.240 nan 0.000 0.449 393 K N 3.915 124.347 120.400 0.053 0.000 2.339 393 K HA 0.530 4.843 4.320 -0.011 0.000 0.264 393 K C -1.113 175.570 176.600 0.139 0.000 0.986 393 K CA -0.603 55.788 56.287 0.173 0.000 0.866 393 K CB 0.567 33.230 32.500 0.272 0.000 1.103 393 K HN 0.565 nan 8.250 nan 0.000 0.441 394 I N 3.873 124.549 120.570 0.178 0.000 2.354 394 I HA 0.160 4.323 4.170 -0.011 0.000 0.286 394 I C -0.226 175.992 176.117 0.168 0.000 1.007 394 I CA -0.680 60.719 61.300 0.164 0.000 1.167 394 I CB 1.891 39.999 38.000 0.180 0.000 1.320 394 I HN 0.468 nan 8.210 nan 0.000 0.458 395 T N 6.368 121.016 114.554 0.158 0.000 2.817 395 T HA 0.525 4.868 4.350 -0.011 0.000 0.293 395 T C -0.031 174.763 174.700 0.156 0.000 0.964 395 T CA -0.460 61.739 62.100 0.165 0.000 1.085 395 T CB 1.348 70.309 68.868 0.155 0.000 0.921 395 T HN 0.460 nan 8.240 nan 0.000 0.502 396 V N 0.156 120.162 119.914 0.154 0.000 3.049 396 V HA 0.700 4.814 4.120 -0.011 0.000 0.309 396 V C -1.253 174.936 176.094 0.158 0.000 1.148 396 V CA -1.185 61.219 62.300 0.173 0.000 0.990 396 V CB 2.452 34.377 31.823 0.170 0.000 1.039 396 V HN 0.683 nan 8.190 nan 0.000 0.430 397 D N 2.178 122.685 120.400 0.179 0.000 2.280 397 D HA 0.503 5.137 4.640 -0.011 0.000 0.236 397 D C 0.411 176.829 176.300 0.197 0.000 1.082 397 D CA -0.319 53.777 54.000 0.160 0.000 0.834 397 D CB 1.748 42.628 40.800 0.133 0.000 1.100 397 D HN 0.826 nan 8.370 nan 0.000 0.486 398 I N 0.971 121.655 120.570 0.190 0.000 4.081 398 I HA 0.538 4.702 4.170 -0.011 0.000 0.333 398 I C 0.813 177.131 176.117 0.335 0.000 1.413 398 I CA -0.272 61.161 61.300 0.222 0.000 1.110 398 I CB 0.380 38.438 38.000 0.096 0.000 1.082 398 I HN 0.488 nan 8.210 nan 0.000 0.402 399 G N 1.058 110.028 108.800 0.283 0.000 2.582 399 G HA2 -0.044 3.910 3.960 -0.011 0.000 0.222 399 G HA3 -0.044 3.910 3.960 -0.011 0.000 0.222 399 G C -0.499 174.498 174.900 0.162 0.000 1.311 399 G CA -0.171 45.079 45.100 0.250 0.000 0.915 399 G HN 0.446 nan 8.290 nan 0.000 0.528 400 T N 1.337 115.812 114.554 -0.132 0.000 2.901 400 T HA 0.813 5.157 4.350 -0.011 0.000 0.293 400 T C -2.593 171.538 174.700 -0.949 0.000 1.084 400 T CA -0.390 61.406 62.100 -0.506 0.000 1.008 400 T CB 2.117 70.843 68.868 -0.237 0.000 1.170 400 T HN 0.717 nan 8.240 nan 0.000 0.509 401 P HA 0.551 nan 4.420 nan 0.000 0.282 401 P C -1.284 175.791 177.300 -0.374 0.000 1.259 401 P CA -0.353 62.090 63.100 -1.095 0.000 0.826 401 P CB 1.365 32.340 31.700 -1.209 0.000 1.064 402 S N 0.000 115.596 115.700 -0.173 0.000 2.498 402 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 402 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 402 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517