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 3ee5_1_A DATA FIRST_RESID 126 DATA SEQUENCE SLPAcPEESP LLVGPMLIEF NMPVDLELVA KQNPNVKMGG RYAPRDcVSP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPVLQRQ QLDYGIYVIN QAGDTIFNRA DATA SEQUENCE KLLNVGFQEA LKDYDYTcFV FSDVDLIPMN DHNAYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLTINGFPN NYWGWGGEDD DIFNRLVFRG DATA SEQUENCE MSISRPNAVV GTTRHIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YQVLDVQRYP LYTQITVDIG TPS 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 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.594 174.600 -0.011 0.000 1.055 126 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 126 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 127 L N 4.502 125.718 121.223 -0.013 0.000 2.578 127 L HA 0.283 4.623 4.340 -0.000 0.000 0.279 127 L C -1.588 175.276 176.870 -0.010 0.000 1.227 127 L CA -0.827 54.007 54.840 -0.012 0.000 0.900 127 L CB -0.063 41.986 42.059 -0.015 0.000 1.144 127 L HN 0.353 nan 8.230 nan 0.000 0.496 128 P HA 0.249 nan 4.420 nan 0.000 0.279 128 P C -0.924 176.372 177.300 -0.007 0.000 1.276 128 P CA -0.671 62.425 63.100 -0.006 0.000 0.801 128 P CB 0.966 32.665 31.700 -0.002 0.000 1.127 129 A N 0.459 123.273 122.820 -0.009 0.000 2.425 129 A HA 0.240 4.560 4.320 -0.000 0.000 0.249 129 A C 0.649 178.231 177.584 -0.003 0.000 1.084 129 A CA -0.389 51.640 52.037 -0.014 0.000 0.781 129 A CB -0.617 18.370 19.000 -0.022 0.000 1.019 129 A HN 0.660 nan 8.150 nan 0.000 0.490 130 c N 3.153 121.753 118.600 0.001 0.000 2.727 130 c HA 0.352 4.922 4.570 -0.000 0.000 0.401 130 c C -1.337 172.765 174.090 0.020 0.000 1.294 130 c CA -0.428 55.913 56.329 0.020 0.000 2.134 130 c CB -0.539 41.995 42.510 0.040 0.000 2.724 130 c HN 0.768 nan 8.230 nan 0.000 0.677 131 P HA 0.096 nan 4.420 nan 0.000 0.272 131 P C 0.461 177.788 177.300 0.045 0.000 1.230 131 P CA 0.073 63.193 63.100 0.033 0.000 0.788 131 P CB 0.478 32.200 31.700 0.037 0.000 0.949 132 E N 0.624 120.850 120.200 0.043 0.000 2.086 132 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 132 E C 0.391 177.045 176.600 0.090 0.000 1.012 132 E CA 1.303 57.739 56.400 0.059 0.000 0.812 132 E CB 0.229 29.960 29.700 0.053 0.000 0.743 132 E HN 0.539 nan 8.360 nan 0.000 0.453 133 E N 0.115 120.364 120.200 0.082 0.000 2.199 133 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 133 E C -1.422 175.221 176.600 0.072 0.000 0.899 133 E CA -0.473 55.982 56.400 0.091 0.000 0.772 133 E CB 1.718 31.482 29.700 0.106 0.000 1.155 133 E HN 0.020 nan 8.360 nan 0.000 0.408 134 S N 4.179 119.914 115.700 0.057 0.000 2.533 134 S HA 0.127 4.597 4.470 -0.000 0.000 0.282 134 S C -1.473 173.140 174.600 0.021 0.000 1.304 134 S CA -1.044 57.177 58.200 0.035 0.000 1.063 134 S CB 0.752 63.959 63.200 0.012 0.000 0.881 134 S HN 0.491 nan 8.310 nan 0.000 0.493 135 P HA 0.116 nan 4.420 nan 0.000 0.255 135 P C 0.869 178.172 177.300 0.006 0.000 1.248 135 P CA 0.279 63.394 63.100 0.025 0.000 0.807 135 P CB 0.082 31.800 31.700 0.029 0.000 1.150 136 L N -0.930 120.286 121.223 -0.012 0.000 2.509 136 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 136 L C 1.276 178.107 176.870 -0.066 0.000 1.123 136 L CA -0.019 54.804 54.840 -0.028 0.000 0.856 136 L CB -0.547 41.498 42.059 -0.023 0.000 0.985 136 L HN -0.099 nan 8.230 nan 0.000 0.456 137 L N 0.903 122.058 121.223 -0.114 0.000 2.485 137 L HA -0.009 4.331 4.340 -0.000 0.000 0.275 137 L C 1.232 178.025 176.870 -0.128 0.000 1.207 137 L CA -0.149 54.558 54.840 -0.222 0.000 0.855 137 L CB 0.618 42.357 42.059 -0.533 0.000 1.114 137 L HN 0.004 nan 8.230 nan 0.000 0.485 138 V N -0.803 119.047 119.914 -0.106 0.000 3.528 138 V HA 0.523 4.643 4.120 -0.000 0.000 0.294 138 V C 0.940 177.059 176.094 0.042 0.000 1.404 138 V CA 0.325 62.615 62.300 -0.017 0.000 1.065 138 V CB -0.455 31.352 31.823 -0.027 0.000 0.904 138 V HN 1.151 nan 8.190 nan 0.000 0.435 139 G N 1.267 110.107 108.800 0.067 0.000 2.509 139 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.259 139 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.259 139 G C -2.587 172.359 174.900 0.075 0.000 1.169 139 G CA -0.176 45.047 45.100 0.205 0.000 0.953 139 G HN 0.569 nan 8.290 nan 0.000 0.563 140 P HA 0.407 nan 4.420 nan 0.000 0.265 140 P C 0.031 177.320 177.300 -0.018 0.000 1.193 140 P CA 0.803 63.906 63.100 0.005 0.000 0.765 140 P CB 0.338 32.035 31.700 -0.006 0.000 0.823 141 M N 1.936 121.511 119.600 -0.040 0.000 2.658 141 M HA 0.438 4.918 4.480 -0.000 0.000 0.295 141 M C -0.584 175.672 176.300 -0.073 0.000 1.248 141 M CA -0.940 54.328 55.300 -0.053 0.000 0.843 141 M CB 1.791 34.350 32.600 -0.067 0.000 1.749 141 M HN 0.022 nan 8.290 nan 0.000 0.464 142 L N 2.944 124.130 121.223 -0.063 0.000 2.275 142 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 142 L C -0.935 175.853 176.870 -0.138 0.000 1.046 142 L CA -0.726 54.064 54.840 -0.083 0.000 0.805 142 L CB 0.714 42.748 42.059 -0.042 0.000 1.193 142 L HN 0.446 nan 8.230 nan 0.000 0.426 143 I N 3.395 123.796 120.570 -0.281 0.000 2.406 143 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 143 I C -0.064 175.679 176.117 -0.623 0.000 0.999 143 I CA -0.432 60.502 61.300 -0.610 0.000 1.124 143 I CB 1.687 39.215 38.000 -0.788 0.000 1.289 143 I HN 0.727 nan 8.210 nan 0.000 0.441 144 E N 5.211 125.064 120.200 -0.578 0.000 2.340 144 E HA 0.540 4.890 4.350 -0.000 0.000 0.273 144 E C -1.631 174.584 176.600 -0.641 0.000 0.891 144 E CA -0.570 55.523 56.400 -0.511 0.000 0.757 144 E CB 1.922 31.535 29.700 -0.146 0.000 1.231 144 E HN 0.370 nan 8.360 nan 0.000 0.439 145 F N 2.042 121.878 119.950 -0.191 0.000 2.850 145 F HA 0.238 4.765 4.527 -0.000 0.000 0.329 145 F C 0.717 176.417 175.800 -0.166 0.000 1.182 145 F CA -0.760 56.925 58.000 -0.526 0.000 1.270 145 F CB 0.448 39.027 39.000 -0.703 0.000 0.979 145 F HN 0.466 nan 8.300 nan 0.000 0.506 146 N N 0.625 119.384 118.700 0.098 0.000 2.203 146 N HA 0.070 4.810 4.740 -0.000 0.000 0.207 146 N C 0.139 175.738 175.510 0.148 0.000 1.130 146 N CA 0.033 53.160 53.050 0.129 0.000 0.861 146 N CB 0.200 38.728 38.487 0.069 0.000 1.005 146 N HN 0.173 nan 8.380 nan 0.000 0.507 147 M N -0.411 119.307 119.600 0.197 0.000 2.664 147 M HA 0.693 5.173 4.480 -0.000 0.000 0.314 147 M C -3.033 173.336 176.300 0.115 0.000 1.200 147 M CA -1.943 53.430 55.300 0.120 0.000 0.916 147 M CB 1.347 33.975 32.600 0.047 0.000 1.717 147 M HN -0.254 nan 8.290 nan 0.000 0.470 148 P HA 0.443 nan 4.420 nan 0.000 0.274 148 P C -1.104 176.092 177.300 -0.175 0.000 1.237 148 P CA -0.348 62.710 63.100 -0.070 0.000 0.793 148 P CB 1.201 32.870 31.700 -0.050 0.000 0.977 149 V N 1.649 121.417 119.914 -0.245 0.000 2.656 149 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 149 V C -0.448 175.540 176.094 -0.177 0.000 1.051 149 V CA -0.316 61.807 62.300 -0.294 0.000 0.893 149 V CB 1.843 33.422 31.823 -0.407 0.000 0.999 149 V HN 0.592 nan 8.190 nan 0.000 0.426 150 D N 3.508 123.829 120.400 -0.131 0.000 2.453 150 D HA 0.382 5.022 4.640 -0.000 0.000 0.238 150 D C 0.813 177.092 176.300 -0.035 0.000 1.088 150 D CA -0.379 53.578 54.000 -0.071 0.000 0.854 150 D CB 1.553 42.320 40.800 -0.055 0.000 1.076 150 D HN 0.385 nan 8.370 nan 0.000 0.533 151 L N 2.601 123.812 121.223 -0.019 0.000 2.265 151 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 151 L C 1.955 178.835 176.870 0.017 0.000 1.117 151 L CA 0.793 55.645 54.840 0.021 0.000 0.782 151 L CB -0.092 41.990 42.059 0.038 0.000 0.914 151 L HN 0.489 nan 8.230 nan 0.000 0.441 152 E N 0.113 120.313 120.200 0.000 0.000 2.072 152 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 152 E C 2.116 178.717 176.600 0.002 0.000 0.985 152 E CA 0.998 57.398 56.400 -0.000 0.000 0.801 152 E CB -0.091 29.605 29.700 -0.006 0.000 0.750 152 E HN 0.264 nan 8.360 nan 0.000 0.452 153 L N 0.909 122.133 121.223 0.001 0.000 2.056 153 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 153 L C 2.229 179.114 176.870 0.025 0.000 1.078 153 L CA 1.259 56.103 54.840 0.007 0.000 0.749 153 L CB -0.383 41.675 42.059 -0.001 0.000 0.901 153 L HN -0.098 nan 8.230 nan 0.000 0.433 154 V N 0.214 120.155 119.914 0.045 0.000 2.407 154 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 154 V C 2.818 178.922 176.094 0.016 0.000 1.055 154 V CA 1.569 63.914 62.300 0.076 0.000 1.049 154 V CB -1.433 30.469 31.823 0.131 0.000 0.662 154 V HN 0.595 nan 8.190 nan 0.000 0.455 155 A N -0.284 122.538 122.820 0.003 0.000 1.933 155 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 155 A C 2.303 179.872 177.584 -0.024 0.000 1.175 155 A CA 1.889 53.910 52.037 -0.026 0.000 0.628 155 A CB -0.403 18.588 19.000 -0.015 0.000 0.814 155 A HN 0.551 nan 8.150 nan 0.000 0.444 156 K N -0.619 119.776 120.400 -0.010 0.000 2.097 156 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 156 K C 2.190 178.784 176.600 -0.010 0.000 1.050 156 K CA 1.545 57.827 56.287 -0.009 0.000 0.938 156 K CB -0.174 32.324 32.500 -0.003 0.000 0.718 156 K HN 0.590 nan 8.250 nan 0.000 0.442 157 Q N 0.259 120.055 119.800 -0.007 0.000 2.291 157 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 157 Q C 0.264 176.243 176.000 -0.035 0.000 0.970 157 Q CA 0.668 56.463 55.803 -0.013 0.000 0.876 157 Q CB 0.238 28.976 28.738 0.001 0.000 0.935 157 Q HN 0.220 nan 8.270 nan 0.000 0.455 158 N N 0.546 119.218 118.700 -0.046 0.000 2.735 158 N HA 0.112 4.852 4.740 -0.000 0.000 0.312 158 N C -2.147 173.334 175.510 -0.049 0.000 1.843 158 N CA -0.828 52.181 53.050 -0.067 0.000 0.945 158 N CB 1.063 39.476 38.487 -0.122 0.000 1.299 158 N HN 0.157 nan 8.380 nan 0.000 0.489 159 P HA -0.126 nan 4.420 nan 0.000 0.220 159 P C 0.534 177.844 177.300 0.016 0.000 1.144 159 P CA 1.183 64.279 63.100 -0.007 0.000 0.800 159 P CB 0.442 32.141 31.700 -0.001 0.000 0.772 160 N N -0.431 118.302 118.700 0.056 0.000 2.398 160 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 160 N C 0.174 175.796 175.510 0.187 0.000 1.122 160 N CA 0.158 53.290 53.050 0.136 0.000 0.866 160 N CB 0.452 39.100 38.487 0.268 0.000 0.970 160 N HN 0.100 nan 8.380 nan 0.000 0.462 161 V N 2.310 122.272 119.914 0.080 0.000 2.432 161 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 161 V C 0.551 176.631 176.094 -0.024 0.000 1.046 161 V CA -0.311 62.009 62.300 0.033 0.000 0.945 161 V CB 0.782 32.529 31.823 -0.126 0.000 0.992 161 V HN 0.012 nan 8.190 nan 0.000 0.471 162 K N 3.562 123.939 120.400 -0.038 0.000 2.098 162 K HA 0.470 4.790 4.320 -0.000 0.000 0.244 162 K C 0.081 176.640 176.600 -0.068 0.000 1.014 162 K CA -1.021 55.229 56.287 -0.062 0.000 0.917 162 K CB 0.540 32.988 32.500 -0.087 0.000 1.072 162 K HN 0.514 nan 8.250 nan 0.000 0.477 163 M N 1.423 120.982 119.600 -0.068 0.000 2.274 163 M HA -0.033 4.447 4.480 -0.000 0.000 0.377 163 M C 0.803 177.050 176.300 -0.088 0.000 1.428 163 M CA 1.571 56.827 55.300 -0.073 0.000 0.907 163 M CB -0.819 31.736 32.600 -0.075 0.000 1.974 163 M HN 0.875 nan 8.290 nan 0.000 0.479 164 G N 2.771 111.514 108.800 -0.095 0.000 2.175 164 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.244 164 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.244 164 G C 0.977 175.832 174.900 -0.075 0.000 0.982 164 G CA 0.275 45.302 45.100 -0.122 0.000 0.641 164 G HN 2.166 nan 8.290 nan 0.000 0.527 165 G N -0.821 107.980 108.800 0.001 0.000 2.289 165 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.280 165 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.280 165 G C 0.070 174.992 174.900 0.036 0.000 1.089 165 G CA 0.788 45.969 45.100 0.136 0.000 0.939 165 G HN 0.838 nan 8.290 nan 0.000 0.499 166 R N -0.903 119.542 120.500 -0.091 0.000 2.664 166 R HA 0.768 5.108 4.340 -0.000 0.000 0.286 166 R C -0.917 175.235 176.300 -0.247 0.000 0.967 166 R CA -0.856 55.117 56.100 -0.212 0.000 0.933 166 R CB 2.047 32.237 30.300 -0.183 0.000 1.146 166 R HN 0.537 nan 8.270 nan 0.000 0.468 167 Y N -0.391 119.569 120.300 -0.566 0.000 2.521 167 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 167 Y C -1.953 173.800 175.900 -0.245 0.000 1.121 167 Y CA -0.602 57.258 58.100 -0.400 0.000 1.037 167 Y CB 1.968 40.183 38.460 -0.408 0.000 1.330 167 Y HN 0.762 nan 8.280 nan 0.000 0.452 168 A N 6.542 128.774 122.820 -0.981 0.000 2.486 168 A HA 0.790 5.110 4.320 -0.000 0.000 0.300 168 A C -3.125 173.915 177.584 -0.907 0.000 1.048 168 A CA -1.837 49.843 52.037 -0.595 0.000 0.696 168 A CB 1.724 20.539 19.000 -0.307 0.000 1.278 168 A HN 0.429 nan 8.150 nan 0.000 0.405 169 P HA 0.159 nan 4.420 nan 0.000 0.272 169 P C 0.234 177.438 177.300 -0.160 0.000 1.223 169 P CA -0.224 62.773 63.100 -0.171 0.000 0.784 169 P CB 0.795 32.550 31.700 0.091 0.000 0.923 170 R N 1.288 121.734 120.500 -0.090 0.000 2.280 170 R HA 0.079 4.419 4.340 -0.000 0.000 0.195 170 R C 0.282 176.564 176.300 -0.031 0.000 0.935 170 R CA 0.689 56.746 56.100 -0.071 0.000 1.033 170 R CB -0.189 30.079 30.300 -0.052 0.000 0.964 170 R HN 0.237 nan 8.270 nan 0.000 0.489 171 D N 0.719 121.116 120.400 -0.005 0.000 2.367 171 D HA 0.087 4.727 4.640 -0.000 0.000 0.207 171 D C 0.508 176.810 176.300 0.004 0.000 1.034 171 D CA 0.445 54.447 54.000 0.004 0.000 0.861 171 D CB 0.759 41.570 40.800 0.018 0.000 0.943 171 D HN 0.375 nan 8.370 nan 0.000 0.515 172 c N -1.756 116.846 118.600 0.004 0.000 3.311 172 c HA 0.635 5.205 4.570 -0.000 0.000 0.325 172 c C -0.505 173.584 174.090 -0.001 0.000 1.352 172 c CA -1.077 55.254 56.329 0.004 0.000 1.308 172 c CB 1.243 43.763 42.510 0.016 0.000 1.619 172 c HN -0.130 nan 8.230 nan 0.000 0.469 173 V N 2.567 122.478 119.914 -0.006 0.000 2.364 173 V HA 0.502 4.622 4.120 -0.000 0.000 0.272 173 V C 0.733 176.821 176.094 -0.011 0.000 1.036 173 V CA 0.438 62.732 62.300 -0.010 0.000 0.880 173 V CB 1.166 32.978 31.823 -0.018 0.000 0.991 173 V HN 1.022 nan 8.190 nan 0.000 0.460 174 S N 7.098 122.804 115.700 0.009 0.000 2.548 174 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 174 S C -0.926 173.631 174.600 -0.071 0.000 1.315 174 S CA -1.030 57.171 58.200 0.003 0.000 1.050 174 S CB 1.122 64.386 63.200 0.106 0.000 0.918 174 S HN 0.710 nan 8.310 nan 0.000 0.497 175 P HA 0.106 nan 4.420 nan 0.000 0.255 175 P C -0.570 176.568 177.300 -0.270 0.000 1.248 175 P CA 0.251 63.188 63.100 -0.271 0.000 0.807 175 P CB -0.015 31.469 31.700 -0.359 0.000 1.150 176 H N 1.338 120.432 119.070 0.039 0.000 2.787 176 H HA 0.308 4.864 4.556 -0.000 0.000 0.275 176 H C 0.128 175.523 175.328 0.112 0.000 1.183 176 H CA -0.311 55.770 56.048 0.054 0.000 1.290 176 H CB 0.519 30.311 29.762 0.051 0.000 1.438 176 H HN 0.074 nan 8.280 nan 0.000 0.487 177 K N 3.243 123.758 120.400 0.192 0.000 2.257 177 K HA 0.322 4.642 4.320 -0.000 0.000 0.270 177 K C -0.484 176.279 176.600 0.271 0.000 1.098 177 K CA -0.433 55.995 56.287 0.235 0.000 0.943 177 K CB 1.152 33.690 32.500 0.063 0.000 1.316 177 K HN 0.192 nan 8.250 nan 0.000 0.447 178 V N 1.973 122.091 119.914 0.340 0.000 2.398 178 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 178 V C -0.010 176.083 176.094 -0.002 0.000 1.026 178 V CA -1.073 61.307 62.300 0.133 0.000 0.868 178 V CB 1.426 33.338 31.823 0.149 0.000 0.982 178 V HN 0.718 nan 8.190 nan 0.000 0.443 179 A N 6.285 128.752 122.820 -0.588 0.000 2.288 179 A HA 0.820 5.140 4.320 -0.000 0.000 0.320 179 A C -0.469 176.944 177.584 -0.285 0.000 1.217 179 A CA -0.502 51.088 52.037 -0.745 0.000 0.840 179 A CB 0.365 18.541 19.000 -1.373 0.000 1.179 179 A HN 0.802 nan 8.150 nan 0.000 0.504 180 I N 4.196 124.773 120.570 0.012 0.000 2.321 180 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 180 I C -0.653 175.497 176.117 0.054 0.000 0.998 180 I CA -0.446 60.889 61.300 0.059 0.000 1.227 180 I CB 1.083 39.222 38.000 0.232 0.000 1.368 180 I HN 0.405 nan 8.210 nan 0.000 0.466 181 I N 7.648 128.198 120.570 -0.034 0.000 2.339 181 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 181 I C -0.028 176.128 176.117 0.065 0.000 0.994 181 I CA -0.472 60.850 61.300 0.037 0.000 1.191 181 I CB 1.454 39.476 38.000 0.037 0.000 1.343 181 I HN 0.434 nan 8.210 nan 0.000 0.458 182 I N 8.156 128.739 120.570 0.022 0.000 2.382 182 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 182 I C -2.281 173.918 176.117 0.137 0.000 1.002 182 I CA -1.907 59.389 61.300 -0.008 0.000 1.135 182 I CB 2.351 40.198 38.000 -0.256 0.000 1.288 182 I HN 0.249 nan 8.210 nan 0.000 0.448 183 P HA 0.205 nan 4.420 nan 0.000 0.276 183 P C -1.143 176.411 177.300 0.423 0.000 1.235 183 P CA 0.111 63.383 63.100 0.286 0.000 0.772 183 P CB 0.909 32.779 31.700 0.283 0.000 0.871 184 F N 3.159 123.278 119.950 0.282 0.000 2.619 184 F HA 0.639 5.166 4.527 -0.000 0.000 0.308 184 F C -0.906 175.070 175.800 0.294 0.000 1.097 184 F CA -0.830 57.305 58.000 0.225 0.000 0.953 184 F CB 2.317 41.367 39.000 0.083 0.000 1.287 184 F HN 0.300 nan 8.300 nan 0.000 0.446 185 R N 4.773 124.971 120.500 -0.502 0.000 2.868 185 R HA 0.184 4.524 4.340 -0.000 0.000 0.262 185 R C -1.002 174.903 176.300 -0.657 0.000 1.163 185 R CA -0.250 55.678 56.100 -0.287 0.000 1.105 185 R CB 0.897 31.289 30.300 0.154 0.000 1.270 185 R HN 0.979 nan 8.270 nan 0.000 0.437 186 N N 2.722 121.135 118.700 -0.479 0.000 2.725 186 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 186 N C -0.773 174.423 175.510 -0.524 0.000 1.031 186 N CA 0.448 53.291 53.050 -0.344 0.000 0.720 186 N CB 0.039 38.397 38.487 -0.214 0.000 0.930 186 N HN 0.529 nan 8.380 nan 0.000 0.543 187 R N 0.823 120.846 120.500 -0.796 0.000 2.688 187 R HA 0.063 4.403 4.340 -0.000 0.000 0.396 187 R C 0.872 177.150 176.300 -0.037 0.000 1.081 187 R CA -0.317 55.448 56.100 -0.558 0.000 1.093 187 R CB 0.503 30.419 30.300 -0.640 0.000 1.338 187 R HN 0.367 nan 8.270 nan 0.000 0.613 188 Q N 1.398 121.274 119.800 0.126 0.000 2.124 188 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 188 Q C 1.742 177.795 176.000 0.088 0.000 0.977 188 Q CA 1.960 57.899 55.803 0.226 0.000 0.850 188 Q CB 0.216 29.040 28.738 0.144 0.000 0.901 188 Q HN 0.475 nan 8.270 nan 0.000 0.429 189 E N -1.313 118.891 120.200 0.007 0.000 2.047 189 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 189 E C 1.786 178.477 176.600 0.152 0.000 0.987 189 E CA 1.135 57.539 56.400 0.006 0.000 0.799 189 E CB -0.173 29.529 29.700 0.003 0.000 0.752 189 E HN 0.672 nan 8.360 nan 0.000 0.449 190 H N -0.319 118.812 119.070 0.101 0.000 2.353 190 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 190 H C 2.308 177.786 175.328 0.250 0.000 1.090 190 H CA 0.895 57.054 56.048 0.185 0.000 1.327 190 H CB 0.068 29.857 29.762 0.045 0.000 1.383 190 H HN 0.180 nan 8.280 nan 0.000 0.508 191 L N 1.795 123.212 121.223 0.324 0.000 2.079 191 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 191 L C 1.895 178.893 176.870 0.213 0.000 1.081 191 L CA 1.707 56.685 54.840 0.231 0.000 0.752 191 L CB -0.312 41.803 42.059 0.093 0.000 0.896 191 L HN 0.044 nan 8.230 nan 0.000 0.433 192 K N -1.575 118.893 120.400 0.114 0.000 2.057 192 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 192 K C 2.095 178.773 176.600 0.130 0.000 1.049 192 K CA 2.101 58.411 56.287 0.039 0.000 0.931 192 K CB -0.459 31.964 32.500 -0.128 0.000 0.714 192 K HN 0.375 nan 8.250 nan 0.000 0.440 193 Y N -0.938 119.535 120.300 0.288 0.000 2.181 193 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 193 Y C 2.341 178.534 175.900 0.488 0.000 1.146 193 Y CA 0.928 59.272 58.100 0.408 0.000 1.164 193 Y CB -0.202 38.567 38.460 0.514 0.000 0.982 193 Y HN 0.241 nan 8.280 nan 0.000 0.515 194 W N 0.718 122.265 121.300 0.411 0.000 2.335 194 W HA -0.246 4.414 4.660 -0.000 0.000 0.311 194 W C 1.770 178.407 176.519 0.196 0.000 1.213 194 W CA 1.851 59.364 57.345 0.279 0.000 1.274 194 W CB -0.370 29.187 29.460 0.162 0.000 1.148 194 W HN -0.026 nan 8.180 nan 0.000 0.498 195 L N -0.952 120.588 121.223 0.529 0.000 2.093 195 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 195 L C 2.369 179.400 176.870 0.268 0.000 1.085 195 L CA 1.389 56.486 54.840 0.428 0.000 0.755 195 L CB -1.268 41.058 42.059 0.444 0.000 0.904 195 L HN 0.073 nan 8.230 nan 0.000 0.435 196 Y N -0.232 120.113 120.300 0.075 0.000 2.181 196 Y HA -0.302 4.248 4.550 -0.000 0.000 0.288 196 Y C 2.240 178.010 175.900 -0.216 0.000 1.146 196 Y CA 1.587 59.626 58.100 -0.102 0.000 1.164 196 Y CB -0.371 37.958 38.460 -0.219 0.000 0.982 196 Y HN 0.058 nan 8.280 nan 0.000 0.515 197 Y N -1.611 118.627 120.300 -0.104 0.000 2.301 197 Y HA -0.109 4.441 4.550 -0.000 0.000 0.295 197 Y C 2.281 177.923 175.900 -0.431 0.000 1.119 197 Y CA 0.342 58.255 58.100 -0.312 0.000 1.162 197 Y CB -0.154 38.205 38.460 -0.167 0.000 1.046 197 Y HN 0.061 nan 8.280 nan 0.000 0.538 198 L N -0.473 120.470 121.223 -0.467 0.000 2.109 198 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 198 L C 2.238 178.785 176.870 -0.540 0.000 1.086 198 L CA 1.766 56.150 54.840 -0.761 0.000 0.760 198 L CB -1.321 39.790 42.059 -1.581 0.000 0.910 198 L HN 0.397 nan 8.230 nan 0.000 0.437 199 H N 0.026 118.914 119.070 -0.303 0.000 2.319 199 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 199 H C -0.355 174.841 175.328 -0.221 0.000 1.092 199 H CA 1.793 57.747 56.048 -0.157 0.000 1.302 199 H CB -1.282 28.471 29.762 -0.015 0.000 1.373 199 H HN 0.271 nan 8.280 nan 0.000 0.497 200 P HA -0.088 nan 4.420 nan 0.000 0.217 200 P C 1.956 179.124 177.300 -0.220 0.000 1.151 200 P CA 0.715 63.708 63.100 -0.178 0.000 0.828 200 P CB 0.108 31.686 31.700 -0.204 0.000 0.788 201 V N -0.520 119.228 119.914 -0.277 0.000 2.427 201 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 201 V C 2.335 178.224 176.094 -0.341 0.000 1.051 201 V CA 1.570 63.684 62.300 -0.310 0.000 1.048 201 V CB -1.172 30.415 31.823 -0.392 0.000 0.666 201 V HN 0.065 nan 8.190 nan 0.000 0.456 202 L N -0.651 120.308 121.223 -0.440 0.000 2.156 202 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 202 L C 2.583 179.276 176.870 -0.295 0.000 1.095 202 L CA 1.372 55.897 54.840 -0.525 0.000 0.770 202 L CB -0.591 40.816 42.059 -1.087 0.000 0.914 202 L HN 0.342 nan 8.230 nan 0.000 0.439 203 Q N -0.280 119.357 119.800 -0.272 0.000 2.123 203 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 203 Q C 2.338 178.254 176.000 -0.141 0.000 0.966 203 Q CA 0.996 56.585 55.803 -0.357 0.000 0.845 203 Q CB -0.020 28.342 28.738 -0.627 0.000 0.907 203 Q HN 0.399 nan 8.270 nan 0.000 0.439 204 R N 0.614 121.027 120.500 -0.146 0.000 2.115 204 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 204 R C 1.803 178.066 176.300 -0.061 0.000 1.111 204 R CA 0.963 57.007 56.100 -0.094 0.000 0.976 204 R CB -0.022 30.204 30.300 -0.124 0.000 0.870 204 R HN 0.388 nan 8.270 nan 0.000 0.445 205 Q N 0.541 120.295 119.800 -0.078 0.000 2.482 205 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 205 Q C -0.204 175.834 176.000 0.063 0.000 0.961 205 Q CA 0.165 55.947 55.803 -0.034 0.000 0.945 205 Q CB 0.266 28.960 28.738 -0.073 0.000 1.012 205 Q HN 0.268 nan 8.270 nan 0.000 0.515 206 Q N 0.088 119.956 119.800 0.114 0.000 2.468 206 Q HA -0.199 4.141 4.340 -0.000 0.000 0.289 206 Q C -0.892 175.275 176.000 0.278 0.000 1.299 206 Q CA 0.310 56.243 55.803 0.217 0.000 0.838 206 Q CB -1.940 26.890 28.738 0.155 0.000 1.195 206 Q HN 0.419 nan 8.270 nan 0.000 0.456 207 L N -0.030 121.394 121.223 0.334 0.000 2.379 207 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 207 L C 0.615 177.778 176.870 0.488 0.000 1.084 207 L CA -0.705 54.363 54.840 0.380 0.000 0.802 207 L CB 0.638 42.876 42.059 0.299 0.000 1.175 207 L HN -0.030 nan 8.230 nan 0.000 0.448 208 D N 1.706 122.331 120.400 0.375 0.000 2.485 208 D HA 0.230 4.870 4.640 -0.000 0.000 0.221 208 D C -0.992 175.545 176.300 0.395 0.000 1.112 208 D CA -0.138 54.026 54.000 0.275 0.000 0.911 208 D CB 0.061 40.986 40.800 0.208 0.000 1.019 208 D HN 0.332 nan 8.370 nan 0.000 0.516 209 Y N 0.557 121.021 120.300 0.273 0.000 2.633 209 Y HA 0.863 5.413 4.550 -0.000 0.000 0.339 209 Y C -0.285 175.804 175.900 0.316 0.000 1.045 209 Y CA -1.313 56.974 58.100 0.312 0.000 1.098 209 Y CB 1.432 40.038 38.460 0.244 0.000 1.296 209 Y HN 0.174 nan 8.280 nan 0.000 0.494 210 G N 1.713 110.786 108.800 0.456 0.000 2.719 210 G HA2 0.586 4.546 3.960 -0.000 0.000 0.298 210 G HA3 0.586 4.546 3.960 -0.000 0.000 0.298 210 G C -2.073 172.989 174.900 0.270 0.000 1.411 210 G CA -0.938 44.325 45.100 0.271 0.000 0.991 210 G HN 0.537 nan 8.290 nan 0.000 0.509 211 I N 1.105 121.734 120.570 0.099 0.000 2.359 211 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 211 I C -1.073 174.900 176.117 -0.241 0.000 0.987 211 I CA -1.405 59.948 61.300 0.089 0.000 1.225 211 I CB 0.992 39.128 38.000 0.226 0.000 1.366 211 I HN 0.374 nan 8.210 nan 0.000 0.466 212 Y N 4.612 124.933 120.300 0.036 0.000 2.326 212 Y HA 0.451 5.001 4.550 0.000 0.000 0.329 212 Y C -0.033 175.858 175.900 -0.016 0.000 0.973 212 Y CA -0.881 57.240 58.100 0.034 0.000 1.162 212 Y CB 1.995 40.456 38.460 0.001 0.000 1.147 212 Y HN 0.188 nan 8.280 nan 0.000 0.456 213 V N 5.629 125.601 119.914 0.097 0.000 2.370 213 V HA 0.335 4.455 4.120 -0.000 0.000 0.279 213 V C -0.247 175.892 176.094 0.074 0.000 1.029 213 V CA -0.661 61.624 62.300 -0.024 0.000 0.870 213 V CB 1.027 32.695 31.823 -0.259 0.000 0.984 213 V HN 0.492 nan 8.190 nan 0.000 0.451 214 I N 4.470 125.114 120.570 0.124 0.000 2.307 214 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 214 I C 0.202 176.444 176.117 0.208 0.000 1.054 214 I CA -0.410 60.972 61.300 0.136 0.000 1.218 214 I CB 0.581 38.640 38.000 0.098 0.000 1.398 214 I HN 0.596 nan 8.210 nan 0.000 0.475 215 N N 5.581 124.404 118.700 0.205 0.000 2.408 215 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 215 N C -0.145 175.516 175.510 0.252 0.000 1.064 215 N CA -0.155 53.091 53.050 0.326 0.000 0.952 215 N CB 0.897 39.546 38.487 0.270 0.000 1.093 215 N HN 0.521 nan 8.380 nan 0.000 0.490 216 Q N 3.142 123.110 119.800 0.281 0.000 2.307 216 Q HA 0.360 4.700 4.340 -0.000 0.000 0.261 216 Q C -0.448 175.672 176.000 0.201 0.000 1.051 216 Q CA -0.708 55.211 55.803 0.194 0.000 0.911 216 Q CB 0.449 29.287 28.738 0.167 0.000 1.227 216 Q HN 0.746 nan 8.270 nan 0.000 0.418 217 A N 3.609 126.527 122.820 0.162 0.000 2.406 217 A HA 0.611 4.931 4.320 -0.000 0.000 0.243 217 A C 0.678 178.346 177.584 0.140 0.000 1.082 217 A CA 0.572 52.696 52.037 0.146 0.000 0.786 217 A CB -0.157 18.919 19.000 0.126 0.000 1.029 217 A HN 1.198 nan 8.150 nan 0.000 0.495 218 G N 0.212 109.084 108.800 0.121 0.000 2.782 218 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.228 218 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.228 218 G C -0.353 174.616 174.900 0.115 0.000 1.372 218 G CA 0.111 45.276 45.100 0.107 0.000 0.862 218 G HN 0.857 nan 8.290 nan 0.000 0.547 219 D N 0.562 121.021 120.400 0.097 0.000 2.650 219 D HA 0.240 4.880 4.640 -0.000 0.000 0.265 219 D C 1.241 177.600 176.300 0.098 0.000 1.339 219 D CA 0.752 54.809 54.000 0.095 0.000 0.816 219 D CB 0.478 41.318 40.800 0.067 0.000 1.091 219 D HN 0.776 nan 8.370 nan 0.000 0.483 220 T N -1.876 112.746 114.554 0.113 0.000 2.884 220 T HA 0.384 4.733 4.350 -0.000 0.000 0.277 220 T C 0.817 175.620 174.700 0.171 0.000 0.976 220 T CA -0.758 61.403 62.100 0.101 0.000 0.956 220 T CB 1.699 70.596 68.868 0.048 0.000 1.113 220 T HN 0.039 nan 8.240 nan 0.000 0.554 221 I N 1.345 122.009 120.570 0.158 0.000 2.996 221 I HA 0.027 4.197 4.170 -0.000 0.000 0.310 221 I C -0.102 176.271 176.117 0.425 0.000 1.225 221 I CA -0.192 61.265 61.300 0.262 0.000 1.442 221 I CB -0.037 38.089 38.000 0.210 0.000 1.334 221 I HN 0.567 nan 8.210 nan 0.000 0.550 222 F N 8.482 128.576 119.950 0.240 0.000 2.553 222 F HA 0.139 4.666 4.527 -0.000 0.000 0.356 222 F C 0.529 176.462 175.800 0.222 0.000 1.142 222 F CA 0.177 58.303 58.000 0.209 0.000 1.322 222 F CB 0.263 39.346 39.000 0.138 0.000 1.126 222 F HN 0.516 nan 8.300 nan 0.000 0.599 223 N N 5.278 123.665 118.700 -0.521 0.000 2.716 223 N HA 0.141 4.881 4.740 -0.000 0.000 0.253 223 N C 0.837 175.965 175.510 -0.636 0.000 1.170 223 N CA -0.324 52.425 53.050 -0.501 0.000 0.807 223 N CB 0.431 38.472 38.487 -0.743 0.000 1.183 223 N HN 0.854 nan 8.380 nan 0.000 0.524 224 R N 2.139 122.389 120.500 -0.416 0.000 2.097 224 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 224 R C 1.497 177.703 176.300 -0.156 0.000 1.135 224 R CA 2.284 58.266 56.100 -0.196 0.000 0.934 224 R CB -0.091 30.267 30.300 0.096 0.000 0.846 224 R HN 0.449 nan 8.270 nan 0.000 0.431 225 A N 0.737 123.455 122.820 -0.171 0.000 1.969 225 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 225 A C 2.082 179.626 177.584 -0.067 0.000 1.169 225 A CA 1.506 53.480 52.037 -0.104 0.000 0.635 225 A CB -0.407 18.488 19.000 -0.176 0.000 0.810 225 A HN 0.425 nan 8.150 nan 0.000 0.445 226 K N -0.271 120.012 120.400 -0.195 0.000 2.097 226 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 226 K C 1.772 178.290 176.600 -0.138 0.000 1.050 226 K CA 0.929 57.111 56.287 -0.175 0.000 0.938 226 K CB -0.263 32.061 32.500 -0.293 0.000 0.718 226 K HN 0.493 nan 8.250 nan 0.000 0.442 227 L N 0.931 122.056 121.223 -0.164 0.000 2.046 227 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 227 L C 2.325 179.190 176.870 -0.008 0.000 1.077 227 L CA 1.045 55.820 54.840 -0.109 0.000 0.747 227 L CB -0.446 41.543 42.059 -0.116 0.000 0.896 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 L N -0.355 120.912 121.223 0.073 0.000 2.042 228 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 228 L C 2.409 179.370 176.870 0.153 0.000 1.076 228 L CA 1.162 56.136 54.840 0.224 0.000 0.749 228 L CB -0.726 41.505 42.059 0.286 0.000 0.893 228 L HN 0.373 nan 8.230 nan 0.000 0.432 229 N N -0.185 118.554 118.700 0.066 0.000 2.120 229 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 229 N C 1.881 177.396 175.510 0.009 0.000 1.024 229 N CA 1.146 54.233 53.050 0.062 0.000 0.852 229 N CB -0.453 38.057 38.487 0.038 0.000 1.003 229 N HN 0.099 nan 8.380 nan 0.000 0.424 230 V N 0.776 120.595 119.914 -0.158 0.000 2.295 230 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 230 V C 2.440 178.414 176.094 -0.200 0.000 1.049 230 V CA 2.057 64.092 62.300 -0.443 0.000 1.024 230 V CB -1.281 30.181 31.823 -0.601 0.000 0.648 230 V HN 0.347 nan 8.190 nan 0.000 0.447 231 G N -0.774 107.982 108.800 -0.072 0.000 2.440 231 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 231 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 231 G C 1.564 176.406 174.900 -0.096 0.000 1.154 231 G CA 1.174 46.251 45.100 -0.039 0.000 0.767 231 G HN 0.506 nan 8.290 nan 0.000 0.552 232 F N 1.165 120.954 119.950 -0.269 0.000 2.075 232 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 232 F C 2.950 178.550 175.800 -0.334 0.000 1.113 232 F CA 2.198 59.864 58.000 -0.558 0.000 1.218 232 F CB -0.248 38.150 39.000 -1.003 0.000 0.984 232 F HN 0.153 nan 8.300 nan 0.000 0.472 233 Q N -0.039 119.739 119.800 -0.037 0.000 2.050 233 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 233 Q C 2.153 178.114 176.000 -0.065 0.000 0.980 233 Q CA 1.673 57.456 55.803 -0.034 0.000 0.840 233 Q CB -0.284 28.588 28.738 0.223 0.000 0.898 233 Q HN 0.484 nan 8.270 nan 0.000 0.424 234 E N 0.400 120.574 120.200 -0.042 0.000 2.072 234 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 234 E C 1.881 178.414 176.600 -0.110 0.000 0.985 234 E CA 0.987 57.377 56.400 -0.016 0.000 0.801 234 E CB -0.186 29.527 29.700 0.022 0.000 0.750 234 E HN 0.305 nan 8.360 nan 0.000 0.452 235 A N 1.237 123.855 122.820 -0.336 0.000 1.972 235 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 235 A C 2.307 179.893 177.584 0.003 0.000 1.169 235 A CA 0.791 52.520 52.037 -0.514 0.000 0.635 235 A CB -0.632 17.715 19.000 -1.088 0.000 0.810 235 A HN 0.174 nan 8.150 nan 0.000 0.446 236 L N -0.993 120.195 121.223 -0.058 0.000 2.265 236 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 236 L C 2.293 179.179 176.870 0.025 0.000 1.117 236 L CA 1.222 56.060 54.840 -0.003 0.000 0.782 236 L CB -0.295 41.633 42.059 -0.220 0.000 0.914 236 L HN 0.382 nan 8.230 nan 0.000 0.441 237 K N -0.509 119.910 120.400 0.032 0.000 2.296 237 K HA -0.103 4.217 4.320 -0.000 0.000 0.200 237 K C 1.336 177.992 176.600 0.094 0.000 1.048 237 K CA 0.777 57.096 56.287 0.053 0.000 0.966 237 K CB 0.081 32.616 32.500 0.059 0.000 0.754 237 K HN 0.207 nan 8.250 nan 0.000 0.466 238 D N -0.941 119.559 120.400 0.165 0.000 2.162 238 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 238 D C -0.171 176.249 176.300 0.200 0.000 0.964 238 D CA 1.094 55.222 54.000 0.213 0.000 0.847 238 D CB 0.281 41.312 40.800 0.386 0.000 0.988 238 D HN 0.001 nan 8.370 nan 0.000 0.480 239 Y N -0.428 119.830 120.300 -0.070 0.000 2.656 239 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 239 Y C -1.471 174.235 175.900 -0.322 0.000 1.179 239 Y CA -1.485 56.431 58.100 -0.307 0.000 1.050 239 Y CB 1.395 39.468 38.460 -0.644 0.000 1.308 239 Y HN -0.334 nan 8.280 nan 0.000 0.456 240 D N 2.175 122.071 120.400 -0.839 0.000 2.767 240 D HA 0.097 4.737 4.640 -0.000 0.000 0.231 240 D C -1.010 174.940 176.300 -0.583 0.000 1.105 240 D CA 0.415 54.056 54.000 -0.597 0.000 1.024 240 D CB -1.132 39.346 40.800 -0.537 0.000 1.123 240 D HN 0.345 nan 8.370 nan 0.000 0.470 241 Y N -0.175 119.965 120.300 -0.268 0.000 2.497 241 Y HA 0.136 4.686 4.550 -0.000 0.000 0.334 241 Y C 2.108 177.891 175.900 -0.196 0.000 1.199 241 Y CA 0.175 58.120 58.100 -0.258 0.000 1.425 241 Y CB 1.107 39.316 38.460 -0.417 0.000 1.291 241 Y HN 0.187 nan 8.280 nan 0.000 0.562 242 T N -2.416 112.132 114.554 -0.011 0.000 3.111 242 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 242 T C -0.340 174.418 174.700 0.098 0.000 0.983 242 T CA -0.330 61.821 62.100 0.084 0.000 0.900 242 T CB -0.387 68.514 68.868 0.055 0.000 1.132 242 T HN 0.582 nan 8.240 nan 0.000 0.531 243 c N 1.029 119.541 118.600 -0.146 0.000 2.880 243 c HA 0.828 5.398 4.570 -0.000 0.000 0.320 243 c C -2.195 171.548 174.090 -0.578 0.000 1.176 243 c CA -1.131 55.144 56.329 -0.090 0.000 1.390 243 c CB 0.381 42.903 42.510 0.021 0.000 1.846 243 c HN 0.475 nan 8.230 nan 0.000 0.478 244 F N 4.380 124.307 119.950 -0.038 0.000 2.536 244 F HA 0.556 5.083 4.527 -0.000 0.000 0.322 244 F C 0.032 175.590 175.800 -0.403 0.000 1.144 244 F CA -0.694 57.112 58.000 -0.323 0.000 0.924 244 F CB 1.979 40.681 39.000 -0.497 0.000 1.181 244 F HN 0.347 nan 8.300 nan 0.000 0.438 245 V N 4.399 124.136 119.914 -0.293 0.000 2.394 245 V HA 0.349 4.469 4.120 -0.000 0.000 0.282 245 V C -0.629 175.290 176.094 -0.292 0.000 1.031 245 V CA -0.705 61.494 62.300 -0.168 0.000 0.881 245 V CB 1.045 32.857 31.823 -0.018 0.000 0.982 245 V HN 0.467 nan 8.190 nan 0.000 0.451 246 F N 3.282 123.318 119.950 0.143 0.000 2.388 246 F HA 0.565 5.092 4.527 -0.000 0.000 0.358 246 F C 0.523 176.374 175.800 0.084 0.000 1.122 246 F CA -0.159 57.927 58.000 0.143 0.000 1.056 246 F CB 1.810 40.945 39.000 0.225 0.000 1.155 246 F HN 0.414 nan 8.300 nan 0.000 0.461 247 S N 2.716 118.553 115.700 0.228 0.000 2.561 247 S HA 0.383 4.853 4.470 -0.000 0.000 0.303 247 S C -0.793 173.905 174.600 0.163 0.000 1.110 247 S CA -0.937 57.393 58.200 0.216 0.000 1.034 247 S CB 0.617 64.036 63.200 0.365 0.000 1.010 247 S HN 0.476 nan 8.310 nan 0.000 0.482 248 D N 2.622 123.133 120.400 0.185 0.000 2.400 248 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 248 D C 1.293 177.679 176.300 0.143 0.000 1.157 248 D CA -0.109 53.990 54.000 0.166 0.000 0.889 248 D CB 1.218 42.138 40.800 0.201 0.000 1.199 248 D HN 0.311 nan 8.370 nan 0.000 0.436 249 V N 1.185 121.152 119.914 0.088 0.000 2.970 249 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 249 V C 0.619 176.841 176.094 0.214 0.000 1.100 249 V CA 1.489 63.822 62.300 0.054 0.000 1.122 249 V CB -0.318 31.567 31.823 0.104 0.000 0.721 249 V HN 0.500 nan 8.190 nan 0.000 0.483 250 D N -0.856 119.612 120.400 0.113 0.000 2.463 250 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 250 D C 0.034 176.284 176.300 -0.083 0.000 1.174 250 D CA -0.036 53.880 54.000 -0.139 0.000 0.829 250 D CB -0.234 40.290 40.800 -0.459 0.000 0.993 250 D HN 0.388 nan 8.370 nan 0.000 0.497 251 L N 1.034 122.373 121.223 0.193 0.000 2.325 251 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 251 L C -0.664 176.337 176.870 0.217 0.000 1.004 251 L CA -0.862 54.095 54.840 0.195 0.000 0.823 251 L CB 1.895 44.102 42.059 0.247 0.000 1.236 251 L HN -0.060 nan 8.230 nan 0.000 0.415 252 I N 4.929 125.577 120.570 0.129 0.000 2.406 252 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 252 I C -2.271 173.845 176.117 -0.002 0.000 0.999 252 I CA -2.163 59.154 61.300 0.028 0.000 1.124 252 I CB 1.960 39.983 38.000 0.039 0.000 1.289 252 I HN 0.299 nan 8.210 nan 0.000 0.441 253 P HA 0.268 nan 4.420 nan 0.000 0.276 253 P C 0.018 177.274 177.300 -0.074 0.000 1.230 253 P CA -0.339 62.760 63.100 -0.001 0.000 0.776 253 P CB 1.231 32.947 31.700 0.027 0.000 0.888 254 M N 0.693 120.277 119.600 -0.028 0.000 2.495 254 M HA 0.116 4.596 4.480 -0.000 0.000 0.237 254 M C 0.697 176.978 176.300 -0.032 0.000 1.131 254 M CA 0.555 55.824 55.300 -0.051 0.000 1.032 254 M CB -0.108 32.486 32.600 -0.010 0.000 1.513 254 M HN 0.319 nan 8.290 nan 0.000 0.488 255 N N 1.167 119.864 118.700 -0.005 0.000 2.454 255 N HA 0.061 4.801 4.740 -0.000 0.000 0.291 255 N C -0.860 174.659 175.510 0.014 0.000 1.079 255 N CA -0.136 52.929 53.050 0.026 0.000 0.893 255 N CB 1.430 39.960 38.487 0.071 0.000 1.512 255 N HN 0.054 nan 8.380 nan 0.000 0.497 256 D N 1.488 121.863 120.400 -0.042 0.000 2.378 256 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 256 D C 0.579 176.804 176.300 -0.125 0.000 1.012 256 D CA 0.876 54.805 54.000 -0.117 0.000 0.905 256 D CB -0.221 40.470 40.800 -0.182 0.000 0.895 256 D HN 0.583 nan 8.370 nan 0.000 0.532 257 H N -0.785 118.291 119.070 0.010 0.000 2.548 257 H HA 0.139 4.695 4.556 -0.000 0.000 0.265 257 H C 0.244 175.614 175.328 0.070 0.000 0.969 257 H CA 0.092 56.162 56.048 0.036 0.000 1.155 257 H CB 0.044 29.825 29.762 0.031 0.000 1.394 257 H HN -0.021 nan 8.280 nan 0.000 0.570 258 N N 1.762 120.563 118.700 0.168 0.000 2.448 258 N HA 0.098 4.838 4.740 -0.000 0.000 0.250 258 N C -0.751 174.906 175.510 0.245 0.000 1.136 258 N CA -0.111 53.044 53.050 0.175 0.000 0.953 258 N CB 0.035 38.620 38.487 0.163 0.000 1.251 258 N HN 0.230 nan 8.380 nan 0.000 0.502 259 A N 3.855 126.822 122.820 0.246 0.000 2.524 259 A HA 0.052 4.372 4.320 -0.000 0.000 0.250 259 A C -0.436 177.323 177.584 0.292 0.000 1.078 259 A CA 0.116 52.305 52.037 0.253 0.000 0.761 259 A CB -0.248 18.920 19.000 0.280 0.000 1.012 259 A HN 0.660 nan 8.150 nan 0.000 0.500 260 Y N 2.819 123.116 120.300 -0.005 0.000 2.880 260 Y HA 0.362 4.912 4.550 0.000 0.000 0.386 260 Y C 0.742 176.624 175.900 -0.031 0.000 1.172 260 Y CA -0.256 57.841 58.100 -0.004 0.000 1.770 260 Y CB -0.267 38.157 38.460 -0.060 0.000 1.809 260 Y HN 0.870 nan 8.280 nan 0.000 0.472 261 R N -2.094 118.436 120.500 0.050 0.000 2.781 261 R HA 0.712 5.052 4.340 -0.000 0.000 0.268 261 R C -1.487 174.827 176.300 0.023 0.000 1.047 261 R CA -0.791 55.265 56.100 -0.074 0.000 0.925 261 R CB -0.035 29.991 30.300 -0.457 0.000 1.246 261 R HN 0.041 nan 8.270 nan 0.000 0.456 262 c N 0.391 118.987 118.600 -0.007 0.000 2.398 262 c HA 0.753 5.323 4.570 -0.000 0.000 0.364 262 c C -0.384 173.676 174.090 -0.051 0.000 1.219 262 c CA -0.176 56.237 56.329 0.141 0.000 2.312 262 c CB -0.311 42.307 42.510 0.179 0.000 2.428 262 c HN 0.535 nan 8.230 nan 0.000 0.564 263 F N 0.064 120.085 119.950 0.119 0.000 2.712 263 F HA 0.382 4.909 4.527 -0.000 0.000 0.367 263 F C 1.596 177.462 175.800 0.110 0.000 1.132 263 F CA -0.610 57.457 58.000 0.112 0.000 1.066 263 F CB 0.642 39.699 39.000 0.095 0.000 1.416 263 F HN 0.561 nan 8.300 nan 0.000 0.515 264 S N -1.010 114.863 115.700 0.287 0.000 2.507 264 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 264 S C 0.270 174.969 174.600 0.165 0.000 0.988 264 S CA 0.571 58.880 58.200 0.182 0.000 0.944 264 S CB -0.282 63.003 63.200 0.141 0.000 0.762 264 S HN 0.511 nan 8.310 nan 0.000 0.526 265 Q N 0.862 120.779 119.800 0.195 0.000 2.451 265 Q HA 0.544 4.884 4.340 -0.000 0.000 0.281 265 Q C -3.123 172.982 176.000 0.175 0.000 1.099 265 Q CA -2.492 53.390 55.803 0.133 0.000 0.806 265 Q CB 1.502 30.287 28.738 0.079 0.000 1.419 265 Q HN 0.051 nan 8.270 nan 0.000 0.427 266 P HA 0.040 nan 4.420 nan 0.000 0.265 266 P C -0.551 176.905 177.300 0.260 0.000 1.187 266 P CA 0.127 63.358 63.100 0.218 0.000 0.766 266 P CB 0.480 32.227 31.700 0.080 0.000 0.820 267 R N 2.237 122.942 120.500 0.342 0.000 2.343 267 R HA 0.289 4.629 4.340 -0.000 0.000 0.320 267 R C -0.762 175.706 176.300 0.279 0.000 0.956 267 R CA -0.435 55.799 56.100 0.222 0.000 0.836 267 R CB 0.179 30.577 30.300 0.162 0.000 1.151 267 R HN 0.544 nan 8.270 nan 0.000 0.450 268 H N 5.631 124.776 119.070 0.124 0.000 2.552 268 H HA 0.254 4.810 4.556 -0.000 0.000 0.311 268 H C 0.354 175.622 175.328 -0.101 0.000 1.071 268 H CA -0.322 55.696 56.048 -0.050 0.000 1.307 268 H CB 0.997 30.804 29.762 0.075 0.000 1.416 268 H HN 0.666 nan 8.280 nan 0.000 0.464 269 I N 2.860 123.223 120.570 -0.345 0.000 2.729 269 I HA -0.113 4.057 4.170 -0.000 0.000 0.256 269 I C 1.208 177.123 176.117 -0.338 0.000 1.115 269 I CA 0.341 61.450 61.300 -0.319 0.000 1.446 269 I CB 0.138 37.920 38.000 -0.364 0.000 1.176 269 I HN 0.472 nan 8.210 nan 0.000 0.446 270 S N 1.923 117.368 115.700 -0.425 0.000 4.120 270 S HA 0.157 4.627 4.470 -0.000 0.000 0.196 270 S C 1.050 175.480 174.600 -0.284 0.000 1.447 270 S CA -0.454 57.617 58.200 -0.215 0.000 0.939 270 S CB -0.214 62.963 63.200 -0.039 0.000 1.496 270 S HN 0.284 nan 8.310 nan 0.000 0.460 271 V N -1.376 118.381 119.914 -0.262 0.000 2.951 271 V HA 0.512 4.632 4.120 -0.000 0.000 0.255 271 V C 0.932 177.057 176.094 0.052 0.000 1.088 271 V CA 0.691 62.922 62.300 -0.115 0.000 1.109 271 V CB -0.719 31.061 31.823 -0.072 0.000 0.724 271 V HN 0.855 nan 8.190 nan 0.000 0.471 272 A N 0.873 123.731 122.820 0.063 0.000 3.030 272 A HA 0.751 5.071 4.320 -0.000 0.000 0.335 272 A C -0.243 177.390 177.584 0.082 0.000 1.089 272 A CA -0.476 51.629 52.037 0.112 0.000 0.807 272 A CB 0.089 19.179 19.000 0.151 0.000 1.099 272 A HN 0.414 nan 8.150 nan 0.000 0.474 273 M N 1.493 121.111 119.600 0.030 0.000 2.211 273 M HA 0.159 4.639 4.480 -0.000 0.000 0.356 273 M C 1.148 177.176 176.300 -0.453 0.000 1.216 273 M CA -0.462 54.765 55.300 -0.121 0.000 1.134 273 M CB 0.978 33.530 32.600 -0.081 0.000 1.564 273 M HN 0.731 nan 8.290 nan 0.000 0.463 274 D N 2.691 122.718 120.400 -0.622 0.000 2.123 274 D HA -0.261 4.379 4.640 -0.000 0.000 0.196 274 D C 1.367 177.255 176.300 -0.687 0.000 0.992 274 D CA 1.810 55.163 54.000 -1.079 0.000 0.833 274 D CB -0.448 40.018 40.800 -0.557 0.000 0.954 274 D HN 0.726 nan 8.370 nan 0.000 0.455 275 K N -0.173 119.894 120.400 -0.554 0.000 2.442 275 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 275 K C 0.815 177.059 176.600 -0.593 0.000 1.042 275 K CA 0.698 56.628 56.287 -0.596 0.000 0.958 275 K CB -0.509 31.521 32.500 -0.783 0.000 0.766 275 K HN 0.255 nan 8.250 nan 0.000 0.474 276 F N 0.819 120.598 119.950 -0.286 0.000 2.772 276 F HA 0.329 4.856 4.527 0.000 0.000 0.302 276 F C 0.827 176.513 175.800 -0.189 0.000 1.136 276 F CA -0.334 57.534 58.000 -0.221 0.000 1.322 276 F CB 1.301 40.160 39.000 -0.236 0.000 0.967 276 F HN 0.239 nan 8.300 nan 0.000 0.513 277 G N 0.152 108.872 108.800 -0.132 0.000 2.221 277 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.265 277 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.265 277 G C 0.265 175.219 174.900 0.090 0.000 1.041 277 G CA -0.036 45.043 45.100 -0.036 0.000 0.807 277 G HN 0.472 nan 8.290 nan 0.000 0.502 278 F N -1.505 118.474 119.950 0.048 0.000 3.074 278 F HA -0.189 4.338 4.527 -0.000 0.000 0.287 278 F C 1.050 176.877 175.800 0.045 0.000 0.932 278 F CA 1.655 59.678 58.000 0.040 0.000 0.995 278 F CB -2.014 36.997 39.000 0.018 0.000 0.966 278 F HN 1.368 nan 8.300 nan 0.000 0.721 279 S N -1.829 113.952 115.700 0.135 0.000 2.615 279 S HA 0.789 5.259 4.470 -0.000 0.000 0.269 279 S C -0.584 174.044 174.600 0.048 0.000 1.161 279 S CA -1.492 56.765 58.200 0.096 0.000 0.817 279 S CB 1.605 64.852 63.200 0.079 0.000 1.131 279 S HN 0.259 nan 8.310 nan 0.000 0.467 280 L N 2.157 123.386 121.223 0.009 0.000 2.426 280 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 280 L C -0.966 175.756 176.870 -0.247 0.000 1.169 280 L CA -1.659 53.131 54.840 -0.085 0.000 0.836 280 L CB 0.489 42.530 42.059 -0.031 0.000 1.112 280 L HN 0.652 nan 8.230 nan 0.000 0.465 281 P HA -0.113 nan 4.420 nan 0.000 0.221 281 P C -0.718 176.507 177.300 -0.125 0.000 1.150 281 P CA 1.351 64.105 63.100 -0.577 0.000 0.800 281 P CB 0.103 31.015 31.700 -1.313 0.000 0.787 282 Y N -4.667 115.469 120.300 -0.273 0.000 2.624 282 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 282 Y C 1.056 176.888 175.900 -0.114 0.000 1.155 282 Y CA -1.286 56.716 58.100 -0.162 0.000 1.046 282 Y CB 0.389 38.754 38.460 -0.159 0.000 1.316 282 Y HN -0.290 nan 8.280 nan 0.000 0.457 283 V N -1.353 118.562 119.914 0.001 0.000 2.913 283 V HA -0.131 3.989 4.120 -0.000 0.000 0.260 283 V C 0.874 176.847 176.094 -0.200 0.000 1.098 283 V CA 1.784 64.037 62.300 -0.077 0.000 1.121 283 V CB -0.572 31.234 31.823 -0.028 0.000 0.714 283 V HN 0.929 nan 8.190 nan 0.000 0.487 284 Q N -0.782 118.843 119.800 -0.293 0.000 2.280 284 Q HA 0.204 4.544 4.340 -0.000 0.000 0.201 284 Q C 0.120 175.617 176.000 -0.839 0.000 0.890 284 Q CA -0.425 54.897 55.803 -0.801 0.000 0.947 284 Q CB 0.200 28.329 28.738 -1.014 0.000 1.081 284 Q HN 0.768 nan 8.270 nan 0.000 0.502 285 Y N 0.258 119.918 120.300 -1.066 0.000 2.632 285 Y HA -0.092 4.458 4.550 -0.000 0.000 0.329 285 Y C -0.044 175.425 175.900 -0.718 0.000 1.174 285 Y CA 0.138 57.521 58.100 -1.196 0.000 1.469 285 Y CB 0.197 37.820 38.460 -1.395 0.000 1.242 285 Y HN 0.069 nan 8.280 nan 0.000 0.540 286 F N 5.182 124.332 119.950 -1.333 0.000 2.817 286 F HA 0.489 5.016 4.527 -0.000 0.000 0.319 286 F C 0.608 175.792 175.800 -1.027 0.000 1.136 286 F CA -0.352 56.875 58.000 -1.288 0.000 1.177 286 F CB -0.079 38.585 39.000 -0.560 0.000 1.088 286 F HN 0.604 nan 8.300 nan 0.000 0.520 287 G N -0.301 107.606 108.800 -1.488 0.000 2.557 287 G HA2 0.470 4.430 3.960 -0.000 0.000 0.292 287 G HA3 0.470 4.430 3.960 -0.000 0.000 0.292 287 G C 0.709 175.434 174.900 -0.292 0.000 1.237 287 G CA 0.127 44.780 45.100 -0.744 0.000 0.978 287 G HN 0.870 nan 8.290 nan 0.000 0.498 288 G N -1.908 106.881 108.800 -0.019 0.000 4.794 288 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.275 288 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.275 288 G C -0.125 174.809 174.900 0.056 0.000 1.648 288 G CA 0.476 45.650 45.100 0.123 0.000 1.154 288 G HN 1.723 nan 8.290 nan 0.000 0.680 289 V N 1.569 121.470 119.914 -0.022 0.000 2.686 289 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 289 V C 0.105 176.100 176.094 -0.167 0.000 1.065 289 V CA 0.261 62.528 62.300 -0.054 0.000 0.894 289 V CB 1.510 33.290 31.823 -0.072 0.000 1.004 289 V HN 1.795 nan 8.190 nan 0.000 0.424 290 S N 2.813 118.446 115.700 -0.111 0.000 2.638 290 S HA 0.985 5.455 4.470 -0.000 0.000 0.274 290 S C -0.839 173.830 174.600 0.114 0.000 1.157 290 S CA -0.319 57.808 58.200 -0.122 0.000 0.826 290 S CB 2.377 65.275 63.200 -0.503 0.000 1.139 290 S HN 1.788 nan 8.310 nan 0.000 0.474 291 A N 0.765 123.712 122.820 0.211 0.000 2.398 291 A HA 0.801 5.121 4.320 -0.000 0.000 0.301 291 A C -1.648 176.183 177.584 0.413 0.000 1.041 291 A CA -0.560 51.641 52.037 0.273 0.000 0.711 291 A CB 0.949 20.055 19.000 0.177 0.000 1.240 291 A HN 0.751 nan 8.150 nan 0.000 0.420 292 L N 1.911 123.429 121.223 0.491 0.000 2.385 292 L HA 0.555 4.894 4.340 -0.000 0.000 0.273 292 L C 0.863 178.009 176.870 0.460 0.000 0.990 292 L CA -0.130 55.014 54.840 0.506 0.000 0.821 292 L CB 2.201 44.658 42.059 0.663 0.000 1.279 292 L HN 0.857 nan 8.230 nan 0.000 0.412 293 S N 1.632 117.555 115.700 0.372 0.000 2.596 293 S HA 0.150 4.620 4.470 -0.000 0.000 0.260 293 S C 1.146 176.019 174.600 0.456 0.000 1.336 293 S CA -0.191 58.220 58.200 0.352 0.000 0.993 293 S CB 0.729 64.081 63.200 0.253 0.000 0.923 293 S HN 0.721 nan 8.310 nan 0.000 0.567 294 K N 0.068 120.768 120.400 0.500 0.000 2.063 294 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 294 K C 2.274 179.103 176.600 0.382 0.000 1.048 294 K CA 1.751 58.381 56.287 0.571 0.000 0.928 294 K CB -0.346 32.456 32.500 0.504 0.000 0.713 294 K HN 0.649 nan 8.250 nan 0.000 0.442 295 Q N 0.997 120.960 119.800 0.272 0.000 2.079 295 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 295 Q C 1.883 177.975 176.000 0.154 0.000 0.974 295 Q CA 1.753 57.667 55.803 0.186 0.000 0.840 295 Q CB -0.027 28.795 28.738 0.139 0.000 0.898 295 Q HN 0.409 nan 8.270 nan 0.000 0.430 296 Q N -1.235 118.674 119.800 0.182 0.000 2.050 296 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 296 Q C 1.812 177.877 176.000 0.109 0.000 0.980 296 Q CA 1.546 57.433 55.803 0.140 0.000 0.840 296 Q CB -0.293 28.558 28.738 0.187 0.000 0.898 296 Q HN 0.405 nan 8.270 nan 0.000 0.424 297 F N 0.875 120.817 119.950 -0.014 0.000 2.134 297 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 297 F C 1.710 177.328 175.800 -0.303 0.000 1.097 297 F CA 1.246 59.100 58.000 -0.242 0.000 1.264 297 F CB 0.018 38.727 39.000 -0.484 0.000 1.001 297 F HN -0.016 nan 8.300 nan 0.000 0.479 298 L N -0.858 120.362 121.223 -0.004 0.000 2.093 298 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 298 L C 2.264 179.075 176.870 -0.098 0.000 1.085 298 L CA 1.578 56.388 54.840 -0.050 0.000 0.755 298 L CB -1.040 41.079 42.059 0.100 0.000 0.904 298 L HN 0.086 nan 8.230 nan 0.000 0.435 299 T N 0.734 115.255 114.554 -0.055 0.000 2.833 299 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 299 T C 1.571 176.209 174.700 -0.103 0.000 1.054 299 T CA 1.353 63.421 62.100 -0.054 0.000 1.135 299 T CB -0.220 68.636 68.868 -0.019 0.000 0.869 299 T HN 0.467 nan 8.240 nan 0.000 0.466 300 I N -0.849 119.615 120.570 -0.176 0.000 3.861 300 I HA 0.382 4.552 4.170 -0.000 0.000 0.329 300 I C 0.547 176.513 176.117 -0.252 0.000 1.321 300 I CA -0.198 60.989 61.300 -0.188 0.000 1.126 300 I CB -0.527 37.358 38.000 -0.191 0.000 1.018 300 I HN 0.028 nan 8.210 nan 0.000 0.407 301 N N 2.266 120.796 118.700 -0.283 0.000 2.747 301 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 301 N C 0.601 175.818 175.510 -0.489 0.000 1.107 301 N CA 1.008 53.889 53.050 -0.282 0.000 0.707 301 N CB -1.258 37.135 38.487 -0.157 0.000 1.054 301 N HN 1.004 nan 8.380 nan 0.000 0.555 302 G N -1.524 106.697 108.800 -0.965 0.000 2.575 302 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.267 302 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.267 302 G C -0.134 174.289 174.900 -0.796 0.000 1.264 302 G CA 0.206 44.252 45.100 -1.757 0.000 0.935 302 G HN 0.401 nan 8.290 nan 0.000 0.568 303 F N 2.520 122.090 119.950 -0.633 0.000 2.408 303 F HA 0.600 5.127 4.527 -0.000 0.000 0.325 303 F C -1.257 174.398 175.800 -0.242 0.000 1.082 303 F CA -2.427 55.344 58.000 -0.381 0.000 1.032 303 F CB 0.762 39.565 39.000 -0.328 0.000 1.259 303 F HN 0.318 nan 8.300 nan 0.000 0.503 304 P HA 0.118 nan 4.420 nan 0.000 0.275 304 P C -0.314 176.997 177.300 0.019 0.000 1.228 304 P CA -0.099 63.030 63.100 0.048 0.000 0.786 304 P CB 1.071 32.872 31.700 0.169 0.000 0.927 305 N N 1.354 120.049 118.700 -0.008 0.000 2.325 305 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 305 N C 0.819 176.182 175.510 -0.246 0.000 1.088 305 N CA 0.429 53.411 53.050 -0.114 0.000 0.879 305 N CB -0.120 38.338 38.487 -0.048 0.000 0.983 305 N HN 0.622 nan 8.380 nan 0.000 0.471 306 N N -0.828 117.806 118.700 -0.109 0.000 2.320 306 N HA 0.018 4.758 4.740 -0.000 0.000 0.237 306 N C -0.903 174.453 175.510 -0.257 0.000 1.129 306 N CA -0.351 52.601 53.050 -0.163 0.000 0.854 306 N CB -0.041 38.467 38.487 0.034 0.000 1.083 306 N HN -0.015 nan 8.380 nan 0.000 0.504 307 Y N 1.109 121.204 120.300 -0.342 0.000 2.700 307 Y HA 0.296 4.846 4.550 -0.000 0.000 0.333 307 Y C -0.717 175.032 175.900 -0.251 0.000 1.036 307 Y CA -0.915 57.068 58.100 -0.196 0.000 1.287 307 Y CB 0.021 38.369 38.460 -0.187 0.000 1.132 307 Y HN 0.162 nan 8.280 nan 0.000 0.510 308 W N 2.541 123.882 121.300 0.068 0.000 2.390 308 W HA 0.578 5.238 4.660 -0.000 0.000 0.312 308 W C 0.574 177.165 176.519 0.119 0.000 1.123 308 W CA -0.100 57.291 57.345 0.077 0.000 1.202 308 W CB 1.362 30.849 29.460 0.044 0.000 1.251 308 W HN 0.823 nan 8.180 nan 0.000 0.511 309 G N 2.108 111.143 108.800 0.392 0.000 2.756 309 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.678 309 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.678 309 G C -1.209 173.900 174.900 0.348 0.000 1.349 309 G CA -1.117 44.199 45.100 0.359 0.000 0.847 309 G HN 0.732 nan 8.290 nan 0.000 0.548 310 W N 1.167 122.569 121.300 0.170 0.000 2.181 310 W HA 0.506 5.166 4.660 -0.000 0.000 0.335 310 W C 0.876 177.454 176.519 0.100 0.000 1.310 310 W CA 2.031 59.459 57.345 0.138 0.000 1.226 310 W CB 0.540 30.069 29.460 0.114 0.000 1.155 310 W HN 2.371 nan 8.180 nan 0.000 0.565 311 G N 3.063 111.379 108.800 -0.807 0.000 2.719 311 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 311 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 311 G C 0.523 175.164 174.900 -0.433 0.000 1.201 311 G CA 0.014 44.509 45.100 -1.009 0.000 0.768 311 G HN 2.085 nan 8.290 nan 0.000 0.629 312 G N 0.673 109.193 108.800 -0.466 0.000 2.377 312 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.250 312 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.250 312 G C 1.462 176.056 174.900 -0.509 0.000 1.039 312 G CA 1.524 46.446 45.100 -0.297 0.000 0.625 312 G HN 2.296 nan 8.290 nan 0.000 0.526 313 E N 2.136 121.916 120.200 -0.699 0.000 2.160 313 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 313 E C 1.769 177.950 176.600 -0.699 0.000 0.991 313 E CA 2.125 57.880 56.400 -1.075 0.000 0.810 313 E CB -0.662 28.611 29.700 -0.713 0.000 0.742 313 E HN 0.609 nan 8.360 nan 0.000 0.466 314 D N 1.006 121.113 120.400 -0.488 0.000 2.183 314 D HA -0.161 4.479 4.640 -0.000 0.000 0.203 314 D C 1.261 177.420 176.300 -0.236 0.000 0.969 314 D CA 0.855 54.631 54.000 -0.372 0.000 0.842 314 D CB -0.462 40.138 40.800 -0.334 0.000 0.957 314 D HN 0.135 nan 8.370 nan 0.000 0.484 315 D N 0.835 121.108 120.400 -0.212 0.000 2.149 315 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 315 D C 1.676 177.922 176.300 -0.090 0.000 0.972 315 D CA 0.770 54.721 54.000 -0.081 0.000 0.835 315 D CB -0.184 40.587 40.800 -0.048 0.000 0.966 315 D HN 0.323 nan 8.370 nan 0.000 0.476 316 D N 0.962 121.215 120.400 -0.244 0.000 2.117 316 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 316 D C 2.272 178.448 176.300 -0.206 0.000 0.987 316 D CA 0.584 54.458 54.000 -0.210 0.000 0.829 316 D CB 0.067 40.610 40.800 -0.428 0.000 0.961 316 D HN 0.193 nan 8.370 nan 0.000 0.460 317 I N 0.175 120.564 120.570 -0.302 0.000 2.252 317 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 317 I C 2.378 178.318 176.117 -0.295 0.000 1.102 317 I CA 0.552 61.666 61.300 -0.311 0.000 1.385 317 I CB -0.392 37.302 38.000 -0.510 0.000 1.064 317 I HN 0.003 nan 8.210 nan 0.000 0.414 318 F N 2.515 122.231 119.950 -0.390 0.000 2.069 318 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 318 F C 2.350 177.886 175.800 -0.440 0.000 1.113 318 F CA 1.898 59.594 58.000 -0.506 0.000 1.214 318 F CB -0.512 38.267 39.000 -0.370 0.000 0.978 318 F HN 0.076 nan 8.300 nan 0.000 0.474 319 N N 0.770 119.280 118.700 -0.316 0.000 2.094 319 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 319 N C 1.942 177.102 175.510 -0.584 0.000 1.023 319 N CA 1.741 54.459 53.050 -0.554 0.000 0.857 319 N CB -0.553 37.782 38.487 -0.252 0.000 1.013 319 N HN 0.405 nan 8.380 nan 0.000 0.426 320 R N 0.471 120.806 120.500 -0.276 0.000 2.091 320 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 320 R C 2.320 178.483 176.300 -0.229 0.000 1.136 320 R CA 0.898 56.918 56.100 -0.134 0.000 0.959 320 R CB -0.483 29.749 30.300 -0.114 0.000 0.856 320 R HN 0.241 nan 8.270 nan 0.000 0.437 321 L N 0.046 121.031 121.223 -0.396 0.000 2.046 321 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 321 L C 2.433 179.044 176.870 -0.432 0.000 1.077 321 L CA 0.961 55.558 54.840 -0.404 0.000 0.747 321 L CB -0.466 41.261 42.059 -0.554 0.000 0.896 321 L HN 0.020 nan 8.230 nan 0.000 0.432 322 V N -0.565 118.947 119.914 -0.670 0.000 2.343 322 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 322 V C 2.117 178.033 176.094 -0.298 0.000 1.051 322 V CA 1.807 63.754 62.300 -0.589 0.000 1.036 322 V CB -0.558 30.761 31.823 -0.840 0.000 0.654 322 V HN 0.313 nan 8.190 nan 0.000 0.451 323 F N -0.689 119.134 119.950 -0.211 0.000 2.641 323 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 323 F C 1.986 177.715 175.800 -0.118 0.000 1.146 323 F CA 0.308 58.226 58.000 -0.135 0.000 1.464 323 F CB 0.101 39.035 39.000 -0.111 0.000 1.101 323 F HN 0.014 nan 8.300 nan 0.000 0.585 324 R N 0.366 120.878 120.500 0.020 0.000 2.552 324 R HA 0.220 4.560 4.340 -0.000 0.000 0.314 324 R C 1.063 177.342 176.300 -0.035 0.000 1.041 324 R CA 0.424 56.518 56.100 -0.011 0.000 1.076 324 R CB 0.073 30.351 30.300 -0.037 0.000 1.290 324 R HN 0.271 nan 8.270 nan 0.000 0.563 325 G N 1.347 110.121 108.800 -0.044 0.000 2.147 325 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 325 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 325 G C 0.167 175.025 174.900 -0.070 0.000 1.005 325 G CA 0.474 45.545 45.100 -0.047 0.000 0.713 325 G HN 0.249 nan 8.290 nan 0.000 0.515 326 M N 0.120 119.647 119.600 -0.121 0.000 2.706 326 M HA 0.684 5.164 4.480 -0.000 0.000 0.304 326 M C 0.566 176.761 176.300 -0.174 0.000 1.217 326 M CA -0.300 54.926 55.300 -0.122 0.000 0.922 326 M CB 2.217 34.743 32.600 -0.123 0.000 1.637 326 M HN 0.569 nan 8.290 nan 0.000 0.492 327 S N 0.143 115.765 115.700 -0.130 0.000 2.627 327 S HA 0.679 5.148 4.470 -0.000 0.000 0.283 327 S C -0.923 173.623 174.600 -0.091 0.000 1.127 327 S CA -1.055 57.068 58.200 -0.129 0.000 0.863 327 S CB 1.234 64.399 63.200 -0.058 0.000 1.121 327 S HN 0.484 nan 8.310 nan 0.000 0.479 328 I N 2.386 122.924 120.570 -0.053 0.000 2.352 328 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 328 I C 0.728 176.875 176.117 0.051 0.000 1.036 328 I CA -0.045 61.266 61.300 0.019 0.000 1.336 328 I CB 0.775 38.835 38.000 0.099 0.000 1.407 328 I HN 0.792 nan 8.210 nan 0.000 0.497 329 S N 7.744 123.469 115.700 0.042 0.000 2.554 329 S HA 0.627 5.097 4.470 -0.000 0.000 0.278 329 S C -0.191 174.373 174.600 -0.060 0.000 1.242 329 S CA -0.534 57.641 58.200 -0.042 0.000 1.051 329 S CB 0.861 63.987 63.200 -0.123 0.000 0.986 329 S HN 0.608 nan 8.310 nan 0.000 0.502 330 R N 2.798 123.243 120.500 -0.091 0.000 2.668 330 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 330 R C -2.636 173.597 176.300 -0.111 0.000 1.019 330 R CA -1.674 54.379 56.100 -0.078 0.000 0.894 330 R CB 1.810 32.124 30.300 0.023 0.000 1.228 330 R HN 0.517 nan 8.270 nan 0.000 0.460 331 P HA 0.096 nan 4.420 nan 0.000 0.279 331 P C -1.063 176.223 177.300 -0.023 0.000 1.276 331 P CA -0.585 62.479 63.100 -0.061 0.000 0.801 331 P CB 0.462 32.144 31.700 -0.031 0.000 1.127 332 N N -1.096 117.600 118.700 -0.006 0.000 2.354 332 N HA 0.134 4.874 4.740 -0.000 0.000 0.246 332 N C 1.076 176.595 175.510 0.014 0.000 1.285 332 N CA -0.028 53.025 53.050 0.004 0.000 0.925 332 N CB -0.440 38.048 38.487 0.002 0.000 1.174 332 N HN 0.389 nan 8.380 nan 0.000 0.478 333 A N 0.075 122.909 122.820 0.024 0.000 2.125 333 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 333 A C 1.799 179.411 177.584 0.047 0.000 1.156 333 A CA 1.228 53.291 52.037 0.044 0.000 0.671 333 A CB -0.766 18.265 19.000 0.053 0.000 0.794 333 A HN 0.486 nan 8.150 nan 0.000 0.459 334 V N -1.113 118.815 119.914 0.023 0.000 2.331 334 V HA -0.131 3.989 4.120 -0.000 0.000 0.242 334 V C 2.480 178.589 176.094 0.025 0.000 1.034 334 V CA 1.593 63.901 62.300 0.013 0.000 1.027 334 V CB -0.557 31.258 31.823 -0.012 0.000 0.667 334 V HN 0.317 nan 8.190 nan 0.000 0.457 335 V N 1.209 121.137 119.914 0.023 0.000 2.490 335 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 335 V C 2.387 178.514 176.094 0.056 0.000 1.061 335 V CA 2.063 64.391 62.300 0.046 0.000 1.064 335 V CB -1.116 30.736 31.823 0.049 0.000 0.670 335 V HN 0.627 nan 8.190 nan 0.000 0.461 336 G N -0.713 108.113 108.800 0.042 0.000 2.920 336 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.208 336 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.208 336 G C 0.679 175.614 174.900 0.060 0.000 1.159 336 G CA 0.174 45.294 45.100 0.034 0.000 0.784 336 G HN 0.453 nan 8.290 nan 0.000 0.535 337 T N 1.662 116.269 114.554 0.089 0.000 2.908 337 T HA 0.354 4.704 4.350 -0.000 0.000 0.301 337 T C 0.075 174.842 174.700 0.112 0.000 1.019 337 T CA 0.728 62.915 62.100 0.144 0.000 1.152 337 T CB 0.798 69.754 68.868 0.147 0.000 0.966 337 T HN 0.049 nan 8.240 nan 0.000 0.540 338 T N 4.528 119.151 114.554 0.116 0.000 2.933 338 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 338 T C -0.284 174.456 174.700 0.066 0.000 1.092 338 T CA -0.885 61.263 62.100 0.081 0.000 1.008 338 T CB 1.641 70.555 68.868 0.076 0.000 1.102 338 T HN 0.379 nan 8.240 nan 0.000 0.469 339 R N 1.628 122.177 120.500 0.082 0.000 2.407 339 R HA 0.354 4.694 4.340 -0.000 0.000 0.303 339 R C -0.568 175.793 176.300 0.102 0.000 0.981 339 R CA -0.779 55.389 56.100 0.114 0.000 0.905 339 R CB 1.152 31.576 30.300 0.206 0.000 1.099 339 R HN 0.643 nan 8.270 nan 0.000 0.459 340 H N 4.704 123.720 119.070 -0.089 0.000 2.541 340 H HA 0.229 4.785 4.556 -0.000 0.000 0.316 340 H C -0.236 174.898 175.328 -0.323 0.000 1.043 340 H CA -0.660 55.276 56.048 -0.186 0.000 1.232 340 H CB 0.702 30.332 29.762 -0.220 0.000 1.406 340 H HN 0.523 nan 8.280 nan 0.000 0.469 341 I N 5.676 125.656 120.570 -0.983 0.000 2.671 341 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 341 I C 1.211 176.900 176.117 -0.713 0.000 1.148 341 I CA 0.427 61.082 61.300 -1.076 0.000 1.386 341 I CB 0.004 37.203 38.000 -1.334 0.000 1.406 341 I HN 0.367 nan 8.210 nan 0.000 0.540 342 R N 6.479 126.779 120.500 -0.333 0.000 2.538 342 R HA 0.071 4.411 4.340 -0.000 0.000 0.282 342 R C -0.578 175.672 176.300 -0.084 0.000 1.009 342 R CA 0.222 56.227 56.100 -0.158 0.000 1.063 342 R CB 0.252 30.506 30.300 -0.076 0.000 0.945 342 R HN 0.768 nan 8.270 nan 0.000 0.414 343 H N -0.329 118.738 119.070 -0.005 0.000 2.990 343 H HA 0.436 4.991 4.556 -0.000 0.000 0.343 343 H C -1.110 174.239 175.328 0.035 0.000 1.270 343 H CA -0.806 55.271 56.048 0.050 0.000 1.118 343 H CB 0.914 30.769 29.762 0.156 0.000 1.861 343 H HN 0.567 nan 8.280 nan 0.000 0.544 344 S N 0.244 116.072 115.700 0.213 0.000 2.738 344 S HA 0.489 4.959 4.470 -0.000 0.000 0.284 344 S C 0.050 174.765 174.600 0.190 0.000 1.146 344 S CA -1.259 57.008 58.200 0.111 0.000 0.997 344 S CB 0.896 64.126 63.200 0.049 0.000 1.081 344 S HN 0.687 nan 8.310 nan 0.000 0.553 345 R N 1.122 121.663 120.500 0.069 0.000 2.489 345 R HA 0.200 4.540 4.340 -0.000 0.000 0.287 345 R C -0.591 175.717 176.300 0.013 0.000 1.053 345 R CA -0.075 56.050 56.100 0.043 0.000 1.036 345 R CB 0.067 30.357 30.300 -0.018 0.000 0.966 345 R HN 0.646 nan 8.270 nan 0.000 0.432 346 D N 2.936 123.325 120.400 -0.018 0.000 2.264 346 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 346 D C 0.144 176.420 176.300 -0.040 0.000 1.070 346 D CA -0.112 53.842 54.000 -0.077 0.000 0.912 346 D CB 1.220 41.913 40.800 -0.178 0.000 1.193 346 D HN 0.087 nan 8.370 nan 0.000 0.427 347 K N 1.485 121.864 120.400 -0.035 0.000 2.202 347 K HA 0.097 4.417 4.320 -0.000 0.000 0.264 347 K C 0.482 177.094 176.600 0.020 0.000 1.010 347 K CA -0.431 55.855 56.287 -0.001 0.000 0.940 347 K CB 0.804 33.304 32.500 0.000 0.000 0.983 347 K HN 0.309 nan 8.250 nan 0.000 0.475 348 K N 0.433 120.869 120.400 0.059 0.000 3.339 348 K HA -0.194 4.126 4.320 -0.000 0.000 0.299 348 K C -0.365 176.343 176.600 0.180 0.000 1.270 348 K CA 0.778 57.132 56.287 0.113 0.000 0.875 348 K CB -1.868 30.704 32.500 0.120 0.000 1.298 348 K HN 0.809 nan 8.250 nan 0.000 0.485 349 N N 0.946 119.740 118.700 0.156 0.000 2.636 349 N HA 0.042 4.782 4.740 -0.000 0.000 0.287 349 N C -0.991 174.656 175.510 0.227 0.000 1.817 349 N CA -0.182 53.010 53.050 0.237 0.000 0.842 349 N CB 0.636 39.229 38.487 0.176 0.000 1.353 349 N HN 0.017 nan 8.380 nan 0.000 0.500 350 E N 0.616 120.927 120.200 0.186 0.000 2.383 350 E HA 0.204 4.554 4.350 -0.000 0.000 0.264 350 E C -2.266 174.471 176.600 0.228 0.000 1.050 350 E CA -1.622 54.867 56.400 0.150 0.000 0.896 350 E CB 0.170 29.936 29.700 0.110 0.000 0.982 350 E HN 0.287 nan 8.360 nan 0.000 0.424 351 P HA -0.111 nan 4.420 nan 0.000 0.260 351 P C -0.135 177.322 177.300 0.261 0.000 1.172 351 P CA 0.359 63.655 63.100 0.327 0.000 0.760 351 P CB 0.201 32.016 31.700 0.191 0.000 0.773 352 N N 5.872 124.734 118.700 0.269 0.000 2.405 352 N HA 0.083 4.823 4.740 -0.000 0.000 0.260 352 N C -1.652 173.935 175.510 0.127 0.000 1.152 352 N CA -2.144 51.012 53.050 0.177 0.000 0.948 352 N CB 0.283 38.865 38.487 0.159 0.000 1.111 352 N HN 0.166 nan 8.380 nan 0.000 0.485 353 P HA -0.095 nan 4.420 nan 0.000 0.222 353 P C 0.253 177.636 177.300 0.138 0.000 1.147 353 P CA 1.262 64.453 63.100 0.150 0.000 0.790 353 P CB 0.229 32.004 31.700 0.125 0.000 0.780 354 Q N -0.459 119.388 119.800 0.078 0.000 2.403 354 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 354 Q C 2.059 178.056 176.000 -0.004 0.000 0.932 354 Q CA -0.039 55.794 55.803 0.050 0.000 0.945 354 Q CB -0.291 28.453 28.738 0.010 0.000 1.045 354 Q HN 0.413 nan 8.270 nan 0.000 0.511 355 R N 0.119 120.580 120.500 -0.065 0.000 2.081 355 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 355 R C 1.265 177.474 176.300 -0.152 0.000 1.131 355 R CA 1.537 57.545 56.100 -0.153 0.000 0.960 355 R CB -0.653 29.486 30.300 -0.269 0.000 0.856 355 R HN 0.163 nan 8.270 nan 0.000 0.436 356 F N 2.027 122.032 119.950 0.092 0.000 2.234 356 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 356 F C 1.993 177.833 175.800 0.066 0.000 1.087 356 F CA 1.128 59.169 58.000 0.068 0.000 1.340 356 F CB -0.168 38.860 39.000 0.047 0.000 1.031 356 F HN -0.002 nan 8.300 nan 0.000 0.500 357 D N -0.061 120.479 120.400 0.233 0.000 2.194 357 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 357 D C 2.271 178.706 176.300 0.224 0.000 0.964 357 D CA 0.731 54.856 54.000 0.209 0.000 0.846 357 D CB -0.278 40.637 40.800 0.193 0.000 0.962 357 D HN 0.266 nan 8.370 nan 0.000 0.490 358 R N 0.666 121.241 120.500 0.125 0.000 2.092 358 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 358 R C 2.541 178.970 176.300 0.216 0.000 1.119 358 R CA 0.705 56.864 56.100 0.100 0.000 0.970 358 R CB -0.294 29.856 30.300 -0.249 0.000 0.864 358 R HN 0.333 nan 8.270 nan 0.000 0.440 359 I N -2.458 118.238 120.570 0.211 0.000 2.830 359 I HA 0.045 4.215 4.170 -0.000 0.000 0.263 359 I C 1.952 178.135 176.117 0.110 0.000 1.230 359 I CA 1.116 62.527 61.300 0.184 0.000 1.480 359 I CB -0.240 37.831 38.000 0.120 0.000 1.095 359 I HN -0.101 nan 8.210 nan 0.000 0.455 360 A N 0.600 123.436 122.820 0.026 0.000 2.167 360 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 360 A C 1.218 178.585 177.584 -0.362 0.000 1.151 360 A CA 0.825 52.763 52.037 -0.164 0.000 0.735 360 A CB -0.920 17.916 19.000 -0.272 0.000 0.802 360 A HN 0.695 nan 8.150 nan 0.000 0.467 361 H N -1.992 117.141 119.070 0.106 0.000 2.662 361 H HA 0.163 4.719 4.556 -0.000 0.000 0.268 361 H C 1.489 176.865 175.328 0.079 0.000 1.152 361 H CA 0.488 56.577 56.048 0.069 0.000 1.072 361 H CB 0.275 30.059 29.762 0.036 0.000 1.660 361 H HN 0.277 nan 8.280 nan 0.000 0.584 362 T N 0.379 115.064 114.554 0.218 0.000 2.699 362 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 362 T C 2.000 176.793 174.700 0.155 0.000 1.036 362 T CA 1.626 63.861 62.100 0.225 0.000 1.147 362 T CB 0.099 69.135 68.868 0.280 0.000 0.862 362 T HN 0.413 nan 8.240 nan 0.000 0.446 363 K N 0.797 121.213 120.400 0.027 0.000 2.074 363 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 363 K C 2.128 178.619 176.600 -0.182 0.000 1.048 363 K CA 1.799 57.853 56.287 -0.388 0.000 0.926 363 K CB -0.022 31.821 32.500 -1.095 0.000 0.713 363 K HN 0.408 nan 8.250 nan 0.000 0.444 364 E N -0.496 119.652 120.200 -0.087 0.000 2.051 364 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 364 E C 2.006 178.600 176.600 -0.010 0.000 0.979 364 E CA 1.783 58.157 56.400 -0.044 0.000 0.803 364 E CB -0.261 29.436 29.700 -0.005 0.000 0.761 364 E HN 0.504 nan 8.360 nan 0.000 0.451 365 T N 0.101 114.674 114.554 0.032 0.000 2.915 365 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 365 T C 1.996 176.710 174.700 0.024 0.000 1.071 365 T CA 1.252 63.372 62.100 0.033 0.000 1.132 365 T CB -0.406 68.499 68.868 0.061 0.000 0.878 365 T HN 0.283 nan 8.240 nan 0.000 0.479 366 M N 0.417 120.033 119.600 0.025 0.000 2.358 366 M HA 0.144 4.624 4.480 -0.000 0.000 0.264 366 M C 2.017 178.303 176.300 -0.023 0.000 1.064 366 M CA 1.354 56.656 55.300 0.004 0.000 1.093 366 M CB -0.931 31.677 32.600 0.013 0.000 1.401 366 M HN 0.151 nan 8.290 nan 0.000 0.440 367 L N 1.056 122.264 121.223 -0.025 0.000 2.131 367 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 367 L C 2.120 178.974 176.870 -0.026 0.000 1.092 367 L CA 1.639 56.460 54.840 -0.032 0.000 0.759 367 L CB -0.396 41.642 42.059 -0.036 0.000 0.903 367 L HN 0.667 nan 8.230 nan 0.000 0.435 368 S N -4.079 111.610 115.700 -0.018 0.000 2.780 368 S HA 0.139 4.609 4.470 -0.000 0.000 0.248 368 S C 0.043 174.640 174.600 -0.005 0.000 1.036 368 S CA -0.647 57.546 58.200 -0.012 0.000 1.061 368 S CB 0.372 63.566 63.200 -0.009 0.000 1.037 368 S HN 0.179 nan 8.310 nan 0.000 0.584 369 D N 0.475 120.872 120.400 -0.005 0.000 2.471 369 D HA 0.637 5.277 4.640 -0.000 0.000 0.245 369 D C 0.272 176.562 176.300 -0.016 0.000 1.116 369 D CA 0.327 54.330 54.000 0.004 0.000 0.853 369 D CB 1.334 42.148 40.800 0.023 0.000 1.123 369 D HN 0.422 nan 8.370 nan 0.000 0.540 370 G N 2.843 111.628 108.800 -0.025 0.000 2.553 370 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.106 370 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.106 370 G C 0.803 175.672 174.900 -0.051 0.000 1.126 370 G CA -0.237 44.823 45.100 -0.067 0.000 1.075 370 G HN 0.403 nan 8.290 nan 0.000 0.472 371 L N 1.523 122.688 121.223 -0.097 0.000 2.042 371 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 371 L C 2.562 179.443 176.870 0.018 0.000 1.076 371 L CA 2.199 57.029 54.840 -0.017 0.000 0.749 371 L CB -0.505 41.536 42.059 -0.031 0.000 0.893 371 L HN 0.705 nan 8.230 nan 0.000 0.432 372 N N -0.865 117.829 118.700 -0.009 0.000 2.515 372 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 372 N C 0.803 176.320 175.510 0.013 0.000 1.182 372 N CA 0.949 54.002 53.050 0.005 0.000 0.879 372 N CB -0.114 38.368 38.487 -0.008 0.000 0.984 372 N HN 0.319 nan 8.380 nan 0.000 0.453 373 S N -1.674 114.038 115.700 0.020 0.000 3.082 373 S HA 0.251 4.721 4.470 -0.000 0.000 0.253 373 S C -0.294 174.336 174.600 0.051 0.000 0.961 373 S CA -0.881 57.337 58.200 0.029 0.000 1.129 373 S CB -0.545 62.669 63.200 0.025 0.000 1.083 373 S HN 0.166 nan 8.310 nan 0.000 0.605 374 L N 3.290 124.553 121.223 0.067 0.000 2.307 374 L HA 0.847 5.187 4.340 -0.000 0.000 0.282 374 L C -0.315 176.622 176.870 0.112 0.000 1.051 374 L CA 0.665 55.575 54.840 0.116 0.000 0.804 374 L CB 1.625 43.783 42.059 0.165 0.000 1.197 374 L HN 0.457 nan 8.230 nan 0.000 0.431 375 T N 1.540 116.177 114.554 0.138 0.000 2.868 375 T HA 0.790 5.140 4.350 -0.000 0.000 0.306 375 T C -1.015 173.789 174.700 0.174 0.000 1.224 375 T CA -0.488 61.628 62.100 0.025 0.000 1.012 375 T CB 1.550 70.416 68.868 -0.003 0.000 1.221 375 T HN 0.798 nan 8.240 nan 0.000 0.499 376 Y N -1.348 118.985 120.300 0.055 0.000 2.702 376 Y HA 0.765 5.315 4.550 -0.000 0.000 0.336 376 Y C -1.518 174.415 175.900 0.056 0.000 1.203 376 Y CA -1.283 56.853 58.100 0.061 0.000 1.072 376 Y CB 1.244 39.739 38.460 0.058 0.000 1.327 376 Y HN 0.789 nan 8.280 nan 0.000 0.456 377 Q N 1.524 121.468 119.800 0.241 0.000 2.309 377 Q HA 0.608 4.948 4.340 -0.000 0.000 0.270 377 Q C -1.902 174.231 176.000 0.220 0.000 1.023 377 Q CA -0.768 55.120 55.803 0.143 0.000 0.758 377 Q CB 2.023 30.813 28.738 0.087 0.000 1.247 377 Q HN 0.759 nan 8.270 nan 0.000 0.455 378 V N 6.725 126.778 119.914 0.231 0.000 2.508 378 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 378 V C 1.086 177.256 176.094 0.125 0.000 1.041 378 V CA 0.339 62.759 62.300 0.201 0.000 1.016 378 V CB 0.619 32.562 31.823 0.200 0.000 0.984 378 V HN 0.897 nan 8.190 nan 0.000 0.478 379 L N 2.655 123.945 121.223 0.112 0.000 2.298 379 L HA 0.341 4.681 4.340 -0.000 0.000 0.209 379 L C 0.445 177.357 176.870 0.070 0.000 1.084 379 L CA 0.646 55.538 54.840 0.085 0.000 0.816 379 L CB 0.188 42.299 42.059 0.087 0.000 0.967 379 L HN 0.705 nan 8.230 nan 0.000 0.460 380 D N -1.458 118.985 120.400 0.072 0.000 2.769 380 D HA 0.354 4.994 4.640 -0.000 0.000 0.219 380 D C -1.433 174.892 176.300 0.042 0.000 1.245 380 D CA -0.209 53.820 54.000 0.048 0.000 0.801 380 D CB 2.443 43.269 40.800 0.044 0.000 1.598 380 D HN -0.312 nan 8.370 nan 0.000 0.485 381 V N 3.478 123.398 119.914 0.011 0.000 2.407 381 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 381 V C -0.691 175.344 176.094 -0.098 0.000 1.018 381 V CA -0.718 61.578 62.300 -0.008 0.000 0.842 381 V CB 1.493 33.327 31.823 0.018 0.000 0.996 381 V HN 0.474 nan 8.190 nan 0.000 0.426 382 Q N 4.589 124.280 119.800 -0.182 0.000 2.347 382 Q HA 0.492 4.832 4.340 -0.000 0.000 0.262 382 Q C -0.562 175.098 176.000 -0.566 0.000 0.980 382 Q CA -0.602 54.932 55.803 -0.448 0.000 0.867 382 Q CB 2.236 30.565 28.738 -0.681 0.000 1.242 382 Q HN 0.501 nan 8.270 nan 0.000 0.453 383 R N 3.397 123.599 120.500 -0.496 0.000 2.205 383 R HA 0.321 4.661 4.340 -0.000 0.000 0.342 383 R C -0.410 175.591 176.300 -0.499 0.000 1.058 383 R CA -0.197 55.667 56.100 -0.394 0.000 0.904 383 R CB -0.021 30.145 30.300 -0.224 0.000 1.089 383 R HN 0.521 nan 8.270 nan 0.000 0.471 384 Y N 2.607 122.691 120.300 -0.358 0.000 2.458 384 Y HA 0.212 4.762 4.550 -0.000 0.000 0.322 384 Y C -1.042 174.703 175.900 -0.259 0.000 1.259 384 Y CA -2.364 55.506 58.100 -0.383 0.000 1.302 384 Y CB 0.828 38.838 38.460 -0.751 0.000 1.314 384 Y HN 0.327 nan 8.280 nan 0.000 0.509 385 P HA -0.148 nan 4.420 nan 0.000 0.216 385 P C 0.758 178.064 177.300 0.009 0.000 1.150 385 P CA 1.720 64.817 63.100 -0.005 0.000 0.837 385 P CB 0.259 31.962 31.700 0.004 0.000 0.786 386 L N -3.579 117.701 121.223 0.094 0.000 2.640 386 L HA 0.224 4.564 4.340 -0.000 0.000 0.230 386 L C 0.159 177.351 176.870 0.537 0.000 1.123 386 L CA -0.355 54.637 54.840 0.253 0.000 0.900 386 L CB -0.143 42.108 42.059 0.320 0.000 1.146 386 L HN 0.084 nan 8.230 nan 0.000 0.484 387 Y N -4.636 115.759 120.300 0.158 0.000 2.687 387 Y HA 0.422 4.972 4.550 -0.000 0.000 0.338 387 Y C -0.924 174.986 175.900 0.016 0.000 1.189 387 Y CA -1.300 56.845 58.100 0.075 0.000 1.097 387 Y CB 0.577 39.084 38.460 0.077 0.000 1.342 387 Y HN -0.344 nan 8.280 nan 0.000 0.461 388 T N 2.913 117.432 114.554 -0.058 0.000 2.795 388 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 388 T C -1.035 173.701 174.700 0.059 0.000 0.980 388 T CA -0.546 61.462 62.100 -0.153 0.000 1.012 388 T CB 1.190 69.875 68.868 -0.304 0.000 0.936 388 T HN 0.649 nan 8.240 nan 0.000 0.457 389 Q N 3.753 123.584 119.800 0.051 0.000 2.333 389 Q HA 0.541 4.881 4.340 -0.000 0.000 0.265 389 Q C -1.262 174.792 176.000 0.090 0.000 0.989 389 Q CA -0.607 55.292 55.803 0.160 0.000 0.842 389 Q CB 0.720 29.629 28.738 0.286 0.000 1.262 389 Q HN 0.638 nan 8.270 nan 0.000 0.451 390 I N 3.673 124.315 120.570 0.120 0.000 2.330 390 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 390 I C -0.354 175.829 176.117 0.110 0.000 1.001 390 I CA -0.514 60.853 61.300 0.111 0.000 1.193 390 I CB 1.887 39.965 38.000 0.129 0.000 1.345 390 I HN 0.559 nan 8.210 nan 0.000 0.461 391 T N 6.107 120.725 114.554 0.107 0.000 2.767 391 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 391 T C -0.488 174.283 174.700 0.118 0.000 0.963 391 T CA -0.360 61.813 62.100 0.122 0.000 1.019 391 T CB 1.756 70.696 68.868 0.121 0.000 0.923 391 T HN 0.323 nan 8.240 nan 0.000 0.468 392 V N 2.883 122.869 119.914 0.121 0.000 2.971 392 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 392 V C -1.575 174.599 176.094 0.134 0.000 1.130 392 V CA -0.973 61.404 62.300 0.129 0.000 0.964 392 V CB 2.374 34.249 31.823 0.086 0.000 1.029 392 V HN 0.848 nan 8.190 nan 0.000 0.427 393 D N 4.854 125.347 120.400 0.156 0.000 2.359 393 D HA 0.334 4.974 4.640 -0.000 0.000 0.230 393 D C 0.676 177.085 176.300 0.182 0.000 1.118 393 D CA -0.235 53.856 54.000 0.151 0.000 0.844 393 D CB 1.251 42.129 40.800 0.131 0.000 1.059 393 D HN 0.638 nan 8.370 nan 0.000 0.493 394 I N 1.086 121.761 120.570 0.176 0.000 3.976 394 I HA 0.466 4.636 4.170 -0.000 0.000 0.337 394 I C 1.040 177.331 176.117 0.290 0.000 1.359 394 I CA -0.369 61.053 61.300 0.203 0.000 1.098 394 I CB 0.067 38.129 38.000 0.104 0.000 1.027 394 I HN 0.445 nan 8.210 nan 0.000 0.394 395 G N 2.130 111.075 108.800 0.242 0.000 2.598 395 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 395 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 395 G C -0.080 174.936 174.900 0.194 0.000 1.302 395 G CA 0.096 45.323 45.100 0.212 0.000 0.903 395 G HN 0.787 nan 8.290 nan 0.000 0.575 396 T N -1.921 112.608 114.554 -0.042 0.000 2.887 396 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 396 T C -3.039 171.240 174.700 -0.701 0.000 1.087 396 T CA -0.958 60.822 62.100 -0.532 0.000 1.009 396 T CB 1.958 70.638 68.868 -0.314 0.000 1.203 396 T HN 0.631 nan 8.240 nan 0.000 0.518 397 P HA 0.219 nan 4.420 nan 0.000 0.263 397 P C -0.291 176.877 177.300 -0.220 0.000 1.175 397 P CA -0.004 62.668 63.100 -0.712 0.000 0.761 397 P CB 0.343 31.571 31.700 -0.786 0.000 0.794 398 S N 0.000 115.687 115.700 -0.021 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.203 58.200 0.005 0.000 1.107 398 S CB 0.000 63.234 63.200 0.056 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517