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 2hod_1_H DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPF 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.844 176.870 -0.043 0.000 1.165 151 L CA 0.000 54.850 54.840 0.018 0.000 0.813 151 L CB 0.000 42.142 42.059 0.138 0.000 0.961 152 Y N 1.167 121.465 120.300 -0.003 0.000 2.616 152 Y HA 0.156 4.706 4.550 -0.000 0.000 0.296 152 Y C 1.831 177.729 175.900 -0.003 0.000 1.154 152 Y CA 0.984 59.082 58.100 -0.003 0.000 1.325 152 Y CB -0.954 37.505 38.460 -0.003 0.000 1.007 152 Y HN 0.345 nan 8.280 nan 0.000 0.542 153 I N 1.247 121.046 120.570 -1.284 0.000 2.576 153 I HA -0.318 3.852 4.170 -0.000 0.000 0.263 153 I C -0.110 175.747 176.117 -0.432 0.000 1.183 153 I CA 1.422 62.167 61.300 -0.926 0.000 1.432 153 I CB -0.320 37.404 38.000 -0.460 0.000 1.100 153 I HN 0.213 nan 8.210 nan 0.000 0.452 154 D N 1.776 122.002 120.400 -0.289 0.000 2.688 154 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 154 D C 0.924 177.189 176.300 -0.058 0.000 1.116 154 D CA 0.307 54.231 54.000 -0.126 0.000 1.023 154 D CB 0.195 40.949 40.800 -0.077 0.000 1.100 154 D HN 0.687 nan 8.370 nan 0.000 0.487 155 E N -2.503 117.665 120.200 -0.053 0.000 2.614 155 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 155 E C 1.554 178.158 176.600 0.006 0.000 0.889 155 E CA -0.063 56.351 56.400 0.024 0.000 1.564 155 E CB -0.439 29.337 29.700 0.127 0.000 1.623 155 E HN 0.071 nan 8.360 nan 0.000 0.898 156 T N 0.108 114.645 114.554 -0.028 0.000 2.977 156 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 156 T C 1.440 176.128 174.700 -0.021 0.000 1.105 156 T CA 0.898 62.985 62.100 -0.022 0.000 1.116 156 T CB -0.590 68.251 68.868 -0.045 0.000 0.878 156 T HN 0.272 nan 8.240 nan 0.000 0.509 157 V N -0.718 119.180 119.914 -0.027 0.000 3.067 157 V HA 0.552 4.672 4.120 -0.000 0.000 0.388 157 V C 0.037 176.126 176.094 -0.009 0.000 1.330 157 V CA -0.552 61.736 62.300 -0.020 0.000 1.501 157 V CB -1.878 29.928 31.823 -0.028 0.000 1.382 157 V HN 0.518 nan 8.190 nan 0.000 0.532 158 N N -0.352 118.346 118.700 -0.002 0.000 3.997 158 N HA -0.004 4.736 4.740 -0.000 0.000 0.114 158 N C 0.032 175.548 175.510 0.011 0.000 0.835 158 N CA 0.734 53.786 53.050 0.004 0.000 3.059 158 N CB -0.506 37.984 38.487 0.005 0.000 1.323 158 N HN 0.466 nan 8.380 nan 0.000 0.806 159 S N -0.331 115.375 115.700 0.010 0.000 6.009 159 S HA 0.119 4.589 4.470 -0.000 0.000 0.104 159 S C 0.338 174.945 174.600 0.012 0.000 1.171 159 S CA 0.185 58.394 58.200 0.016 0.000 1.364 159 S CB -0.582 62.635 63.200 0.029 0.000 1.747 159 S HN 0.272 nan 8.310 nan 0.000 0.498 160 N N 1.700 120.406 118.700 0.010 0.000 2.402 160 N HA 0.262 5.002 4.740 -0.000 0.000 0.174 160 N C 1.597 177.107 175.510 0.000 0.000 1.027 160 N CA 0.801 53.855 53.050 0.006 0.000 0.891 160 N CB -0.145 38.345 38.487 0.006 0.000 1.016 160 N HN 0.395 nan 8.380 nan 0.000 0.439 161 I N 1.913 122.481 120.570 -0.003 0.000 2.454 161 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 161 I C -0.767 175.348 176.117 -0.003 0.000 1.156 161 I CA 0.973 62.270 61.300 -0.005 0.000 1.433 161 I CB -1.603 36.393 38.000 -0.008 0.000 1.082 161 I HN -0.005 nan 8.210 nan 0.000 0.432 162 P HA -0.092 nan 4.420 nan 0.000 0.210 162 P C 1.717 179.017 177.300 -0.001 0.000 1.191 162 P CA 1.641 64.741 63.100 -0.001 0.000 0.917 162 P CB -0.184 31.517 31.700 0.002 0.000 0.778 163 T N -1.003 113.551 114.554 -0.000 0.000 2.836 163 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 163 T C 1.635 176.334 174.700 -0.003 0.000 1.080 163 T CA 1.392 63.491 62.100 -0.001 0.000 1.128 163 T CB -0.994 67.874 68.868 0.000 0.000 0.839 163 T HN 0.263 nan 8.240 nan 0.000 0.507 164 N N 0.220 118.918 118.700 -0.003 0.000 2.124 164 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 164 N C 1.520 177.028 175.510 -0.005 0.000 1.045 164 N CA 0.456 53.504 53.050 -0.004 0.000 0.846 164 N CB -0.056 38.428 38.487 -0.005 0.000 1.020 164 N HN 0.127 nan 8.380 nan 0.000 0.432 165 L N 1.372 122.593 121.223 -0.005 0.000 2.642 165 L HA -0.015 4.325 4.340 -0.000 0.000 0.236 165 L C 0.963 177.830 176.870 -0.005 0.000 1.169 165 L CA 1.000 55.838 54.840 -0.005 0.000 0.851 165 L CB -0.653 41.403 42.059 -0.005 0.000 0.968 165 L HN 0.191 nan 8.230 nan 0.000 0.453 166 R N -1.593 118.905 120.500 -0.004 0.000 2.466 166 R HA 0.183 4.523 4.340 -0.000 0.000 0.279 166 R C 1.038 177.335 176.300 -0.005 0.000 0.976 166 R CA 0.103 56.200 56.100 -0.004 0.000 1.081 166 R CB 0.414 30.711 30.300 -0.004 0.000 1.215 166 R HN 0.126 nan 8.270 nan 0.000 0.546 167 V N -1.125 118.786 119.914 -0.006 0.000 3.261 167 V HA -0.002 4.118 4.120 -0.000 0.000 0.212 167 V C 1.572 177.662 176.094 -0.007 0.000 1.381 167 V CA 0.097 62.393 62.300 -0.007 0.000 1.322 167 V CB -0.006 31.812 31.823 -0.007 0.000 1.188 167 V HN 0.020 nan 8.190 nan 0.000 0.520 168 L N 0.338 121.557 121.223 -0.007 0.000 2.083 168 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 168 L C 1.744 178.610 176.870 -0.006 0.000 1.083 168 L CA 1.639 56.475 54.840 -0.007 0.000 0.752 168 L CB -0.192 41.863 42.059 -0.006 0.000 0.899 168 L HN 0.088 nan 8.230 nan 0.000 0.433 169 R N -1.233 119.264 120.500 -0.006 0.000 4.231 169 R HA 0.208 4.548 4.340 -0.000 0.000 0.250 169 R C 0.227 176.523 176.300 -0.006 0.000 1.600 169 R CA 0.528 56.625 56.100 -0.006 0.000 1.523 169 R CB 0.091 30.388 30.300 -0.005 0.000 1.422 169 R HN 0.326 nan 8.270 nan 0.000 0.759 170 S N -0.543 115.153 115.700 -0.007 0.000 6.561 170 S HA -0.054 4.416 4.470 -0.000 0.000 0.088 170 S C 1.283 175.878 174.600 -0.008 0.000 1.257 170 S CA 0.134 58.330 58.200 -0.007 0.000 1.327 170 S CB -0.697 62.498 63.200 -0.007 0.000 1.856 170 S HN 0.362 nan 8.310 nan 0.000 0.562 171 I N 1.916 122.480 120.570 -0.009 0.000 2.756 171 I HA 0.210 4.380 4.170 -0.000 0.000 0.262 171 I C 2.030 178.141 176.117 -0.011 0.000 1.225 171 I CA 1.183 62.476 61.300 -0.011 0.000 1.472 171 I CB -0.240 37.753 38.000 -0.013 0.000 1.094 171 I HN 0.400 nan 8.210 nan 0.000 0.454 172 L N 0.684 121.901 121.223 -0.009 0.000 2.395 172 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 172 L C 2.422 179.287 176.870 -0.008 0.000 1.130 172 L CA 0.941 55.776 54.840 -0.008 0.000 0.826 172 L CB -0.185 41.869 42.059 -0.007 0.000 0.941 172 L HN 0.238 nan 8.230 nan 0.000 0.451 173 E N -0.422 119.773 120.200 -0.008 0.000 2.065 173 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 173 E C 1.164 177.759 176.600 -0.008 0.000 0.960 173 E CA 0.643 57.038 56.400 -0.007 0.000 0.824 173 E CB -0.490 29.206 29.700 -0.007 0.000 0.793 173 E HN 0.556 nan 8.360 nan 0.000 0.459 174 N N 1.038 119.732 118.700 -0.009 0.000 2.734 174 N HA -0.104 4.636 4.740 -0.000 0.000 0.201 174 N C 1.092 176.594 175.510 -0.012 0.000 1.458 174 N CA 0.020 53.063 53.050 -0.011 0.000 0.931 174 N CB 0.141 38.621 38.487 -0.012 0.000 1.119 174 N HN 0.008 nan 8.380 nan 0.000 0.454 175 L N -1.463 119.753 121.223 -0.011 0.000 2.406 175 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 175 L C 1.549 178.414 176.870 -0.010 0.000 1.081 175 L CA 0.352 55.185 54.840 -0.012 0.000 1.089 175 L CB -0.322 41.729 42.059 -0.013 0.000 2.191 175 L HN -0.192 nan 8.230 nan 0.000 0.520 176 R N 0.303 120.798 120.500 -0.008 0.000 2.159 176 R HA -0.139 4.200 4.340 -0.000 0.000 0.237 176 R C 1.984 178.280 176.300 -0.007 0.000 1.131 176 R CA 1.778 57.873 56.100 -0.007 0.000 0.982 176 R CB -0.125 30.172 30.300 -0.006 0.000 0.868 176 R HN 0.721 nan 8.270 nan 0.000 0.453 177 S N 0.634 116.329 115.700 -0.007 0.000 2.356 177 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 177 S C 1.726 176.321 174.600 -0.007 0.000 1.032 177 S CA 1.123 59.319 58.200 -0.007 0.000 1.005 177 S CB -0.218 62.977 63.200 -0.008 0.000 0.867 177 S HN 0.378 nan 8.310 nan 0.000 0.449 178 K N 1.299 121.693 120.400 -0.009 0.000 2.103 178 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 178 K C 1.706 178.301 176.600 -0.008 0.000 1.048 178 K CA 1.465 57.746 56.287 -0.010 0.000 0.930 178 K CB -0.606 31.886 32.500 -0.012 0.000 0.716 178 K HN 0.482 nan 8.250 nan 0.000 0.444 179 I N 1.272 121.838 120.570 -0.007 0.000 3.492 179 I HA -0.175 3.995 4.170 -0.000 0.000 0.305 179 I C 1.650 177.765 176.117 -0.004 0.000 1.256 179 I CA 0.503 61.800 61.300 -0.005 0.000 1.244 179 I CB -0.155 37.842 38.000 -0.005 0.000 1.001 179 I HN 0.205 nan 8.210 nan 0.000 0.536 180 Q N 0.245 120.042 119.800 -0.005 0.000 2.534 180 Q HA 0.167 4.507 4.340 -0.000 0.000 0.207 180 Q C 1.111 177.108 176.000 -0.003 0.000 0.735 180 Q CA 0.498 56.299 55.803 -0.004 0.000 0.904 180 Q CB 0.223 28.958 28.738 -0.004 0.000 1.294 180 Q HN 0.149 nan 8.270 nan 0.000 0.553 181 K N 1.284 121.681 120.400 -0.005 0.000 3.025 181 K HA 0.179 4.499 4.320 -0.000 0.000 0.260 181 K C 0.465 177.061 176.600 -0.006 0.000 1.023 181 K CA 0.191 56.475 56.287 -0.005 0.000 1.194 181 K CB -0.177 32.319 32.500 -0.007 0.000 1.094 181 K HN 0.121 nan 8.250 nan 0.000 0.460 182 L N -0.460 120.760 121.223 -0.005 0.000 3.659 182 L HA 0.063 4.403 4.340 -0.000 0.000 0.372 182 L C 0.459 177.327 176.870 -0.002 0.000 1.332 182 L CA 0.167 55.004 54.840 -0.005 0.000 1.045 182 L CB 0.488 42.542 42.059 -0.008 0.000 1.360 182 L HN -0.038 nan 8.230 nan 0.000 0.600 183 E N -0.991 119.208 120.200 -0.001 0.000 2.633 183 E HA 0.082 4.432 4.350 -0.000 0.000 0.214 183 E C 1.253 177.854 176.600 0.001 0.000 0.898 183 E CA 1.139 57.539 56.400 0.000 0.000 1.422 183 E CB 0.600 30.299 29.700 -0.001 0.000 1.398 183 E HN 0.448 nan 8.360 nan 0.000 0.752 184 S N 0.095 115.796 115.700 0.002 0.000 2.412 184 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 184 S C 1.386 175.993 174.600 0.011 0.000 1.048 184 S CA 0.910 59.113 58.200 0.005 0.000 0.954 184 S CB -0.236 62.967 63.200 0.005 0.000 0.840 184 S HN -0.059 nan 8.310 nan 0.000 0.503 185 D N 1.908 122.314 120.400 0.011 0.000 2.228 185 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 185 D C 1.435 177.746 176.300 0.019 0.000 0.988 185 D CA 0.986 54.995 54.000 0.016 0.000 0.864 185 D CB -0.334 40.469 40.800 0.004 0.000 0.928 185 D HN 0.376 nan 8.370 nan 0.000 0.469 186 V N -0.228 119.694 119.914 0.012 0.000 3.620 186 V HA 0.083 4.203 4.120 -0.000 0.000 0.286 186 V C 1.296 177.397 176.094 0.011 0.000 1.288 186 V CA 0.665 62.972 62.300 0.012 0.000 1.178 186 V CB -0.020 31.808 31.823 0.007 0.000 0.986 186 V HN 0.076 nan 8.190 nan 0.000 0.431 187 S N -0.490 115.217 115.700 0.012 0.000 2.631 187 S HA 0.348 4.818 4.470 -0.000 0.000 0.246 187 S C 1.923 176.527 174.600 0.008 0.000 1.068 187 S CA 0.504 58.706 58.200 0.004 0.000 0.995 187 S CB 0.746 63.945 63.200 -0.002 0.000 0.944 187 S HN 0.548 nan 8.310 nan 0.000 0.529 188 A N 1.949 124.787 122.820 0.030 0.000 1.824 188 A HA -0.008 4.311 4.320 -0.000 0.000 0.215 188 A C 1.870 179.523 177.584 0.116 0.000 1.244 188 A CA 1.421 53.500 52.037 0.070 0.000 0.604 188 A CB -0.944 18.107 19.000 0.086 0.000 0.900 188 A HN 0.330 nan 8.150 nan 0.000 0.455 189 Q N -1.199 118.665 119.800 0.107 0.000 2.508 189 Q HA -0.043 4.297 4.340 -0.000 0.000 0.214 189 Q C 1.631 177.681 176.000 0.084 0.000 0.979 189 Q CA 1.095 56.967 55.803 0.115 0.000 0.911 189 Q CB -0.204 28.572 28.738 0.063 0.000 0.969 189 Q HN 0.570 nan 8.270 nan 0.000 0.504 190 M N -0.737 118.894 119.600 0.052 0.000 2.394 190 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 190 M C 1.496 177.804 176.300 0.014 0.000 1.098 190 M CA 1.308 56.625 55.300 0.028 0.000 1.149 190 M CB -0.115 32.493 32.600 0.013 0.000 1.369 190 M HN 0.237 nan 8.290 nan 0.000 0.450 191 E N -0.279 119.920 120.200 -0.002 0.000 2.021 191 E HA -0.134 4.215 4.350 -0.000 0.000 0.189 191 E C 0.633 177.188 176.600 -0.075 0.000 0.980 191 E CA 1.000 57.354 56.400 -0.076 0.000 0.803 191 E CB -0.301 29.308 29.700 -0.152 0.000 0.766 191 E HN 0.467 nan 8.360 nan 0.000 0.449 192 Y N -0.479 119.820 120.300 -0.002 0.000 2.570 192 Y HA -0.071 4.479 4.550 -0.000 0.000 0.358 192 Y C 1.507 177.407 175.900 -0.001 0.000 1.185 192 Y CA 0.184 58.283 58.100 -0.001 0.000 1.299 192 Y CB -0.435 38.023 38.460 -0.003 0.000 1.219 192 Y HN 0.117 nan 8.280 nan 0.000 0.482 193 C N -1.983 117.382 119.300 0.108 0.000 3.757 193 C HA 0.170 4.629 4.460 -0.000 0.000 0.358 193 C C 2.612 177.626 174.990 0.039 0.000 1.484 193 C CA -0.381 58.678 59.018 0.069 0.000 1.862 193 C CB -0.240 27.529 27.740 0.048 0.000 2.654 193 C HN 0.539 nan 8.230 nan 0.000 0.699 194 R N 2.345 122.857 120.500 0.020 0.000 2.105 194 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 194 R C 0.699 177.007 176.300 0.014 0.000 1.135 194 R CA 1.954 58.054 56.100 0.001 0.000 0.967 194 R CB -0.437 29.846 30.300 -0.030 0.000 0.861 194 R HN 0.568 nan 8.270 nan 0.000 0.442 195 T N 1.002 115.576 114.554 0.033 0.000 2.832 195 T HA 0.429 4.779 4.350 -0.000 0.000 0.313 195 T C -2.166 172.562 174.700 0.046 0.000 1.035 195 T CA -1.847 60.277 62.100 0.040 0.000 0.950 195 T CB 1.161 70.062 68.868 0.054 0.000 0.984 195 T HN 0.113 nan 8.240 nan 0.000 0.486 196 P HA 0.126 nan 4.420 nan 0.000 0.270 196 P C 0.373 177.690 177.300 0.028 0.000 1.221 196 P CA -0.439 62.678 63.100 0.027 0.000 0.788 196 P CB 0.298 32.010 31.700 0.019 0.000 0.904 197 C N -0.161 119.153 119.300 0.024 0.000 2.382 197 C HA 0.858 5.318 4.460 -0.000 0.000 0.363 197 C C 0.666 175.666 174.990 0.016 0.000 1.213 197 C CA -0.161 58.870 59.018 0.021 0.000 2.363 197 C CB 0.560 28.311 27.740 0.018 0.000 2.397 197 C HN 0.810 nan 8.230 nan 0.000 0.573 198 T N -0.755 113.808 114.554 0.015 0.000 2.838 198 T HA 0.871 5.221 4.350 -0.000 0.000 0.292 198 T C -0.314 174.393 174.700 0.012 0.000 1.113 198 T CA 0.070 62.178 62.100 0.013 0.000 1.008 198 T CB 1.027 69.903 68.868 0.013 0.000 1.259 198 T HN 2.256 nan 8.240 nan 0.000 0.520 199 V N -3.207 116.714 119.914 0.011 0.000 3.121 199 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 199 V C -1.114 174.987 176.094 0.012 0.000 1.492 199 V CA -1.043 61.264 62.300 0.012 0.000 1.034 199 V CB 1.417 33.246 31.823 0.010 0.000 1.066 199 V HN 1.103 nan 8.190 nan 0.000 0.472 200 S N -0.350 115.360 115.700 0.017 0.000 2.680 200 S HA 0.254 4.724 4.470 -0.000 0.000 0.140 200 S C -0.627 173.988 174.600 0.024 0.000 1.357 200 S CA -0.323 57.887 58.200 0.016 0.000 1.201 200 S CB 0.489 63.699 63.200 0.017 0.000 1.547 200 S HN 0.917 nan 8.310 nan 0.000 0.411 201 c N 3.615 122.226 118.600 0.017 0.000 2.645 201 c HA 0.199 4.769 4.570 -0.000 0.000 0.451 201 c C 0.925 175.024 174.090 0.014 0.000 1.018 201 c CA -1.223 55.119 56.329 0.023 0.000 1.180 201 c CB -2.174 40.337 42.510 0.003 0.000 1.563 201 c HN 0.608 nan 8.230 nan 0.000 0.551 202 N N 2.854 121.567 118.700 0.022 0.000 2.394 202 N HA 0.021 4.761 4.740 -0.000 0.000 0.277 202 N C 0.188 175.689 175.510 -0.014 0.000 1.346 202 N CA 0.525 53.574 53.050 -0.003 0.000 0.910 202 N CB 0.471 38.950 38.487 -0.014 0.000 1.201 202 N HN 0.616 nan 8.380 nan 0.000 0.488 203 I N 4.142 124.694 120.570 -0.029 0.000 2.671 203 I HA -0.017 4.153 4.170 -0.000 0.000 0.285 203 I C -1.438 174.637 176.117 -0.070 0.000 1.148 203 I CA -1.095 60.175 61.300 -0.051 0.000 1.386 203 I CB -0.359 37.617 38.000 -0.041 0.000 1.406 203 I HN 0.167 nan 8.210 nan 0.000 0.540 204 P HA 0.044 nan 4.420 nan 0.000 0.271 204 P C 1.005 178.259 177.300 -0.077 0.000 1.244 204 P CA -0.443 62.586 63.100 -0.119 0.000 0.793 204 P CB 0.727 32.304 31.700 -0.205 0.000 0.984 205 V N 0.561 120.444 119.914 -0.052 0.000 2.223 205 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 205 V C 1.420 177.519 176.094 0.008 0.000 1.045 205 V CA 1.232 63.519 62.300 -0.022 0.000 1.000 205 V CB -0.774 31.038 31.823 -0.018 0.000 0.635 205 V HN 0.432 nan 8.190 nan 0.000 0.445 206 V N 1.532 121.471 119.914 0.042 0.000 2.506 206 V HA 0.194 4.314 4.120 -0.000 0.000 0.296 206 V C 0.360 176.543 176.094 0.149 0.000 1.004 206 V CA 1.210 63.569 62.300 0.099 0.000 1.150 206 V CB 0.498 32.419 31.823 0.164 0.000 0.911 206 V HN 0.584 nan 8.190 nan 0.000 0.476 207 S N 4.231 119.979 115.700 0.080 0.000 2.874 207 S HA 1.038 5.508 4.470 -0.000 0.000 0.318 207 S C -0.177 174.430 174.600 0.012 0.000 1.109 207 S CA 0.066 58.305 58.200 0.064 0.000 0.878 207 S CB 1.826 65.037 63.200 0.017 0.000 1.307 207 S HN 1.790 nan 8.310 nan 0.000 0.592 208 G N 0.377 109.163 108.800 -0.022 0.000 2.321 208 G HA2 0.253 4.213 3.960 -0.000 0.000 0.296 208 G HA3 0.253 4.213 3.960 -0.000 0.000 0.296 208 G C -0.365 174.493 174.900 -0.069 0.000 1.287 208 G CA -0.049 45.023 45.100 -0.048 0.000 0.846 208 G HN 0.663 nan 8.290 nan 0.000 0.508 209 K N -0.271 120.088 120.400 -0.069 0.000 2.103 209 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 209 K C 0.574 177.118 176.600 -0.093 0.000 1.052 209 K CA 2.210 58.451 56.287 -0.077 0.000 0.945 209 K CB -0.013 32.454 32.500 -0.056 0.000 0.722 209 K HN 0.613 nan 8.250 nan 0.000 0.443 210 E N -2.969 117.183 120.200 -0.080 0.000 2.439 210 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 210 E C 0.316 176.866 176.600 -0.083 0.000 1.077 210 E CA -0.698 55.661 56.400 -0.069 0.000 0.849 210 E CB 0.068 29.748 29.700 -0.033 0.000 1.408 210 E HN -0.088 nan 8.360 nan 0.000 0.457 211 c N -0.029 118.527 118.600 -0.075 0.000 2.401 211 c HA -0.102 4.468 4.570 -0.000 0.000 0.286 211 c C 2.156 176.142 174.090 -0.172 0.000 1.332 211 c CA 1.497 57.742 56.329 -0.139 0.000 1.795 211 c CB -1.014 41.444 42.510 -0.088 0.000 1.922 211 c HN 0.851 nan 8.230 nan 0.000 0.520 212 E N 1.567 121.684 120.200 -0.139 0.000 2.001 212 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 212 E C 2.060 178.576 176.600 -0.139 0.000 0.994 212 E CA 1.656 57.961 56.400 -0.158 0.000 0.815 212 E CB -0.518 29.103 29.700 -0.131 0.000 0.770 212 E HN 0.627 nan 8.360 nan 0.000 0.453 213 E N -0.245 119.891 120.200 -0.107 0.000 2.233 213 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 213 E C 1.841 178.379 176.600 -0.103 0.000 1.004 213 E CA 1.367 57.713 56.400 -0.091 0.000 0.819 213 E CB -0.222 29.436 29.700 -0.070 0.000 0.738 213 E HN 0.425 nan 8.360 nan 0.000 0.478 214 I N 0.218 120.705 120.570 -0.139 0.000 3.251 214 I HA -0.101 4.069 4.170 -0.000 0.000 0.277 214 I C 2.012 178.000 176.117 -0.214 0.000 1.268 214 I CA 0.053 61.248 61.300 -0.176 0.000 1.449 214 I CB 0.144 37.990 38.000 -0.257 0.000 1.083 214 I HN 0.220 nan 8.210 nan 0.000 0.464 215 I N 0.253 120.703 120.570 -0.200 0.000 3.783 215 I HA 0.026 4.196 4.170 -0.000 0.000 0.310 215 I C 1.837 177.882 176.117 -0.120 0.000 1.274 215 I CA 0.974 62.169 61.300 -0.176 0.000 1.294 215 I CB -0.231 37.658 38.000 -0.185 0.000 1.051 215 I HN -0.055 nan 8.210 nan 0.000 0.435 216 R N 0.452 120.885 120.500 -0.111 0.000 2.426 216 R HA 0.226 4.566 4.340 -0.000 0.000 0.263 216 R C 0.529 176.790 176.300 -0.065 0.000 0.961 216 R CA 0.129 56.179 56.100 -0.084 0.000 1.086 216 R CB 0.123 30.373 30.300 -0.083 0.000 1.186 216 R HN 0.249 nan 8.270 nan 0.000 0.537 217 K N -1.050 119.312 120.400 -0.063 0.000 2.562 217 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 217 K C 0.396 176.983 176.600 -0.022 0.000 1.131 217 K CA 0.374 56.638 56.287 -0.038 0.000 1.059 217 K CB 1.937 34.417 32.500 -0.033 0.000 0.913 217 K HN 0.234 nan 8.250 nan 0.000 0.563 218 G N 0.942 109.724 108.800 -0.029 0.000 2.179 218 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 218 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 218 G C 0.398 175.304 174.900 0.009 0.000 0.990 218 G CA -0.328 44.768 45.100 -0.007 0.000 0.646 218 G HN 0.352 nan 8.290 nan 0.000 0.517 219 G N 1.018 109.801 108.800 -0.028 0.000 2.778 219 G HA2 0.481 4.441 3.960 -0.000 0.000 0.287 219 G HA3 0.481 4.441 3.960 -0.000 0.000 0.287 219 G C 0.778 175.642 174.900 -0.060 0.000 0.747 219 G CA 0.673 45.746 45.100 -0.045 0.000 1.961 219 G HN 0.835 nan 8.290 nan 0.000 0.539 220 E N 0.584 120.801 120.200 0.028 0.000 2.472 220 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 220 E C 0.888 177.525 176.600 0.062 0.000 1.033 220 E CA 0.006 56.419 56.400 0.023 0.000 0.886 220 E CB 0.144 29.858 29.700 0.023 0.000 0.944 220 E HN 0.380 nan 8.360 nan 0.000 0.492 221 T N -1.174 113.457 114.554 0.130 0.000 2.902 221 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 221 T C -0.106 174.693 174.700 0.165 0.000 1.009 221 T CA -0.871 61.319 62.100 0.151 0.000 1.051 221 T CB 1.878 70.869 68.868 0.205 0.000 0.999 221 T HN -0.036 nan 8.240 nan 0.000 0.474 222 S N 1.800 117.561 115.700 0.101 0.000 2.438 222 S HA 0.587 5.057 4.470 -0.000 0.000 0.293 222 S C -0.546 174.003 174.600 -0.085 0.000 1.141 222 S CA -0.518 57.708 58.200 0.043 0.000 1.080 222 S CB -0.266 63.001 63.200 0.112 0.000 0.978 222 S HN 0.967 nan 8.310 nan 0.000 0.479 223 E N 3.525 123.532 120.200 -0.321 0.000 2.094 223 E HA 0.266 4.616 4.350 -0.000 0.000 0.237 223 E C -1.171 175.070 176.600 -0.597 0.000 1.460 223 E CA -0.914 55.170 56.400 -0.527 0.000 0.965 223 E CB 0.149 29.564 29.700 -0.474 0.000 1.641 223 E HN 0.381 nan 8.360 nan 0.000 0.532 224 M N 1.974 121.373 119.600 -0.335 0.000 2.350 224 M HA 0.312 4.792 4.480 -0.000 0.000 0.338 224 M C -1.523 174.622 176.300 -0.258 0.000 1.559 224 M CA 0.235 55.430 55.300 -0.175 0.000 1.217 224 M CB -1.090 31.465 32.600 -0.075 0.000 1.808 224 M HN 0.613 nan 8.290 nan 0.000 0.458 225 Y N 3.525 123.753 120.300 -0.120 0.000 2.679 225 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 225 Y C 0.557 176.425 175.900 -0.053 0.000 1.183 225 Y CA -0.599 57.456 58.100 -0.076 0.000 1.290 225 Y CB 0.710 39.117 38.460 -0.087 0.000 1.489 225 Y HN 0.545 nan 8.280 nan 0.000 0.583 226 L N 1.958 123.250 121.223 0.114 0.000 3.229 226 L HA 0.390 4.730 4.340 -0.000 0.000 0.286 226 L C -0.182 176.654 176.870 -0.057 0.000 1.239 226 L CA -0.254 54.594 54.840 0.015 0.000 1.035 226 L CB -0.847 41.207 42.059 -0.009 0.000 1.408 226 L HN 0.526 nan 8.230 nan 0.000 0.593 227 I N -0.653 119.888 120.570 -0.048 0.000 3.372 227 I HA -0.249 3.921 4.170 -0.000 0.000 0.358 227 I C -0.123 175.817 176.117 -0.295 0.000 1.101 227 I CA 1.066 62.278 61.300 -0.148 0.000 1.669 227 I CB 0.097 38.010 38.000 -0.145 0.000 1.191 227 I HN 0.547 nan 8.210 nan 0.000 0.455 228 Q N 8.196 127.861 119.800 -0.225 0.000 2.397 228 Q HA 0.502 4.842 4.340 -0.000 0.000 0.260 228 Q C -2.425 173.468 176.000 -0.178 0.000 1.002 228 Q CA -1.984 53.678 55.803 -0.235 0.000 0.716 228 Q CB 2.054 30.710 28.738 -0.137 0.000 1.258 228 Q HN 0.598 nan 8.270 nan 0.000 0.477 229 P HA -0.053 nan 4.420 nan 0.000 0.327 229 P C -0.298 176.965 177.300 -0.062 0.000 1.342 229 P CA -0.154 62.888 63.100 -0.096 0.000 0.761 229 P CB 0.294 31.963 31.700 -0.052 0.000 1.675 230 D N -0.513 119.868 120.400 -0.032 0.000 2.793 230 D HA -0.102 4.537 4.640 -0.000 0.000 0.230 230 D C 0.974 177.258 176.300 -0.027 0.000 1.139 230 D CA 0.663 54.649 54.000 -0.024 0.000 0.838 230 D CB -0.314 40.478 40.800 -0.012 0.000 1.149 230 D HN 0.080 nan 8.370 nan 0.000 0.526 231 S N 2.310 117.993 115.700 -0.029 0.000 2.889 231 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 231 S C 0.781 175.370 174.600 -0.018 0.000 0.978 231 S CA 0.204 58.387 58.200 -0.028 0.000 1.010 231 S CB -0.261 62.922 63.200 -0.028 0.000 0.799 231 S HN 0.409 nan 8.310 nan 0.000 0.534 232 S N 0.261 115.953 115.700 -0.013 0.000 2.574 232 S HA 0.389 4.859 4.470 -0.000 0.000 0.242 232 S C -0.156 174.443 174.600 -0.001 0.000 0.982 232 S CA -0.338 57.857 58.200 -0.008 0.000 0.977 232 S CB 0.710 63.905 63.200 -0.008 0.000 0.814 232 S HN 0.365 nan 8.310 nan 0.000 0.464 233 V N 0.767 120.681 119.914 -0.000 0.000 3.226 233 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 233 V C -1.674 174.427 176.094 0.011 0.000 1.336 233 V CA -1.228 61.082 62.300 0.017 0.000 1.066 233 V CB 2.366 34.214 31.823 0.042 0.000 1.087 233 V HN 0.134 nan 8.190 nan 0.000 0.451 234 K N 3.075 123.498 120.400 0.038 0.000 2.234 234 K HA 0.531 4.851 4.320 -0.000 0.000 0.282 234 K C -2.572 174.037 176.600 0.015 0.000 1.039 234 K CA -1.609 54.697 56.287 0.032 0.000 0.928 234 K CB 1.307 33.838 32.500 0.051 0.000 1.039 234 K HN 0.371 nan 8.250 nan 0.000 0.470 235 P HA -0.015 nan 4.420 nan 0.000 0.262 235 P C -1.406 175.861 177.300 -0.056 0.000 1.455 235 P CA 0.069 63.104 63.100 -0.108 0.000 1.217 235 P CB -0.539 31.119 31.700 -0.070 0.000 1.625 236 Y N 1.119 121.409 120.300 -0.017 0.000 2.335 236 Y HA 0.377 4.927 4.550 -0.000 0.000 0.331 236 Y C 0.659 176.545 175.900 -0.024 0.000 1.094 236 Y CA -1.762 56.322 58.100 -0.026 0.000 1.253 236 Y CB 0.452 38.892 38.460 -0.033 0.000 1.203 236 Y HN 0.120 nan 8.280 nan 0.000 0.508 237 R N 2.675 123.276 120.500 0.167 0.000 2.640 237 R HA 0.411 4.751 4.340 -0.000 0.000 0.270 237 R C -0.612 175.781 176.300 0.155 0.000 1.024 237 R CA -0.202 55.952 56.100 0.091 0.000 1.085 237 R CB 0.552 30.862 30.300 0.017 0.000 0.963 237 R HN 0.705 nan 8.270 nan 0.000 0.426 238 V N 2.430 122.420 119.914 0.126 0.000 3.181 238 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 238 V C -1.951 174.252 176.094 0.181 0.000 1.310 238 V CA -0.926 61.481 62.300 0.178 0.000 1.067 238 V CB 2.413 34.399 31.823 0.272 0.000 1.081 238 V HN 0.702 nan 8.190 nan 0.000 0.453 239 Y N 1.956 122.363 120.300 0.179 0.000 2.326 239 Y HA 0.655 5.205 4.550 -0.000 0.000 0.331 239 Y C -0.112 175.913 175.900 0.209 0.000 0.962 239 Y CA -0.498 57.720 58.100 0.196 0.000 1.167 239 Y CB 1.274 39.875 38.460 0.234 0.000 1.148 239 Y HN 0.784 nan 8.280 nan 0.000 0.463 240 c N 4.472 122.989 118.600 -0.138 0.000 2.370 240 c HA 0.378 4.948 4.570 -0.000 0.000 0.354 240 c C -0.344 173.759 174.090 0.021 0.000 1.218 240 c CA -0.555 55.756 56.329 -0.029 0.000 2.154 240 c CB 0.803 43.182 42.510 -0.218 0.000 2.391 240 c HN 0.759 nan 8.230 nan 0.000 0.540 241 D N 2.810 123.323 120.400 0.188 0.000 2.381 241 D HA 0.486 5.126 4.640 -0.000 0.000 0.235 241 D C -0.398 176.014 176.300 0.186 0.000 1.068 241 D CA -0.295 53.860 54.000 0.257 0.000 0.832 241 D CB 0.797 41.812 40.800 0.358 0.000 1.101 241 D HN 0.417 nan 8.370 nan 0.000 0.515 242 M N 3.357 123.020 119.600 0.105 0.000 3.402 242 M HA 0.257 4.737 4.480 -0.000 0.000 0.372 242 M C -0.582 175.757 176.300 0.065 0.000 1.610 242 M CA -0.350 54.973 55.300 0.039 0.000 0.650 242 M CB -0.078 32.487 32.600 -0.058 0.000 1.421 242 M HN 0.136 nan 8.290 nan 0.000 0.493 243 N N 0.354 119.124 118.700 0.116 0.000 2.441 243 N HA 0.051 4.791 4.740 -0.000 0.000 0.257 243 N C 0.309 175.883 175.510 0.107 0.000 1.058 243 N CA 0.531 53.636 53.050 0.093 0.000 0.853 243 N CB 0.713 39.252 38.487 0.087 0.000 1.694 243 N HN 0.376 nan 8.380 nan 0.000 0.542 244 T N -0.640 114.006 114.554 0.153 0.000 2.771 244 T HA 0.548 4.897 4.350 -0.000 0.000 0.281 244 T C -0.147 174.733 174.700 0.300 0.000 0.982 244 T CA -0.404 61.785 62.100 0.148 0.000 0.978 244 T CB 1.818 70.728 68.868 0.070 0.000 0.930 244 T HN 0.249 nan 8.240 nan 0.000 0.447 245 E N 2.587 122.947 120.200 0.267 0.000 2.267 245 E HA -0.216 4.134 4.350 -0.000 0.000 0.229 245 E C 0.001 176.779 176.600 0.297 0.000 1.193 245 E CA 0.668 57.311 56.400 0.406 0.000 0.695 245 E CB -2.132 28.008 29.700 0.732 0.000 1.219 245 E HN 0.992 nan 8.360 nan 0.000 0.391 246 N N -1.652 117.106 118.700 0.096 0.000 2.732 246 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 246 N C 0.593 176.017 175.510 -0.144 0.000 1.097 246 N CA 1.862 54.885 53.050 -0.044 0.000 0.812 246 N CB -1.542 36.885 38.487 -0.100 0.000 1.148 246 N HN 1.139 nan 8.380 nan 0.000 0.572 247 G N -1.232 107.523 108.800 -0.076 0.000 2.914 247 G HA2 0.264 4.224 3.960 -0.000 0.000 0.254 247 G HA3 0.264 4.224 3.960 -0.000 0.000 0.254 247 G C 0.948 175.597 174.900 -0.417 0.000 1.449 247 G CA 0.756 45.780 45.100 -0.127 0.000 0.925 247 G HN 1.646 nan 8.290 nan 0.000 0.555 248 G N -2.569 106.065 108.800 -0.275 0.000 2.144 248 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 248 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 248 G C 0.340 175.108 174.900 -0.221 0.000 0.988 248 G CA 0.714 45.633 45.100 -0.301 0.000 0.659 248 G HN 1.383 nan 8.290 nan 0.000 0.522 249 W N 1.785 123.082 121.300 -0.005 0.000 2.507 249 W HA 0.525 5.185 4.660 -0.000 0.000 0.334 249 W C 0.540 177.090 176.519 0.052 0.000 1.165 249 W CA -0.677 56.684 57.345 0.027 0.000 1.460 249 W CB 0.754 30.233 29.460 0.033 0.000 1.404 249 W HN 0.010 nan 8.180 nan 0.000 0.435 250 T N 3.673 118.411 114.554 0.308 0.000 2.743 250 T HA 0.138 4.488 4.350 -0.000 0.000 0.290 250 T C 0.603 175.455 174.700 0.254 0.000 0.908 250 T CA -0.453 61.791 62.100 0.241 0.000 1.092 250 T CB 0.118 69.098 68.868 0.188 0.000 0.882 250 T HN 0.016 nan 8.240 nan 0.000 0.531 251 V N 5.316 125.403 119.914 0.289 0.000 2.963 251 V HA 0.086 4.206 4.120 -0.000 0.000 0.306 251 V C 1.063 177.213 176.094 0.094 0.000 1.077 251 V CA 0.092 62.507 62.300 0.193 0.000 1.124 251 V CB 0.610 32.582 31.823 0.248 0.000 0.987 251 V HN 0.763 nan 8.190 nan 0.000 0.487 252 I N 0.349 120.846 120.570 -0.122 0.000 4.398 252 I HA 0.251 4.421 4.170 -0.000 0.000 0.310 252 I C 0.454 176.241 176.117 -0.549 0.000 1.232 252 I CA 0.700 61.822 61.300 -0.297 0.000 1.312 252 I CB -0.094 37.756 38.000 -0.249 0.000 1.347 252 I HN 0.660 nan 8.210 nan 0.000 0.454 253 Q N 1.705 121.312 119.800 -0.323 0.000 2.456 253 Q HA 0.448 4.788 4.340 -0.000 0.000 0.284 253 Q C -1.945 173.956 176.000 -0.166 0.000 1.061 253 Q CA -0.338 55.428 55.803 -0.062 0.000 0.799 253 Q CB 3.412 32.460 28.738 0.518 0.000 1.445 253 Q HN 0.201 nan 8.270 nan 0.000 0.411 254 N N 0.927 119.590 118.700 -0.061 0.000 2.452 254 N HA 0.389 5.129 4.740 -0.000 0.000 0.277 254 N C -2.001 173.510 175.510 0.002 0.000 1.078 254 N CA -0.368 52.640 53.050 -0.071 0.000 0.947 254 N CB 1.278 39.696 38.487 -0.114 0.000 1.655 254 N HN 0.446 nan 8.380 nan 0.000 0.490 255 R N 2.145 122.596 120.500 -0.081 0.000 2.534 255 R HA 0.457 4.797 4.340 -0.000 0.000 0.301 255 R C -0.134 176.111 176.300 -0.091 0.000 0.961 255 R CA -0.392 55.657 56.100 -0.084 0.000 0.871 255 R CB 1.350 31.585 30.300 -0.108 0.000 1.170 255 R HN 0.876 nan 8.270 nan 0.000 0.446 256 Q N -0.536 119.184 119.800 -0.133 0.000 1.719 256 Q HA 0.151 4.491 4.340 -0.000 0.000 0.171 256 Q C -0.964 174.871 176.000 -0.275 0.000 0.727 256 Q CA -0.197 55.503 55.803 -0.172 0.000 0.786 256 Q CB 0.765 29.421 28.738 -0.137 0.000 1.209 256 Q HN 0.613 nan 8.270 nan 0.000 0.383 257 D N -1.109 118.967 120.400 -0.540 0.000 2.871 257 D HA 0.273 4.913 4.640 -0.000 0.000 0.330 257 D C 0.496 176.196 176.300 -1.000 0.000 1.364 257 D CA -0.224 53.307 54.000 -0.782 0.000 0.759 257 D CB -0.289 40.395 40.800 -0.194 0.000 1.325 257 D HN -0.033 nan 8.370 nan 0.000 0.452 258 G N -0.270 108.235 108.800 -0.492 0.000 2.798 258 G HA2 0.158 4.118 3.960 -0.000 0.000 0.202 258 G HA3 0.158 4.118 3.960 -0.000 0.000 0.202 258 G C 1.106 175.972 174.900 -0.056 0.000 1.432 258 G CA 3.047 48.047 45.100 -0.167 0.000 0.861 258 G HN 1.783 nan 8.290 nan 0.000 0.598 259 S N -2.372 113.331 115.700 0.006 0.000 1.825 259 S HA -0.315 4.155 4.470 -0.000 0.000 0.220 259 S C 0.511 175.121 174.600 0.017 0.000 0.934 259 S CA 1.725 59.934 58.200 0.016 0.000 1.630 259 S CB -1.624 61.583 63.200 0.012 0.000 2.171 259 S HN 1.295 nan 8.310 nan 0.000 0.545 260 V N 3.668 123.604 119.914 0.037 0.000 2.407 260 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 260 V C -0.211 175.841 176.094 -0.070 0.000 1.018 260 V CA -0.164 62.102 62.300 -0.057 0.000 0.842 260 V CB 1.444 33.169 31.823 -0.163 0.000 0.996 260 V HN 0.592 nan 8.190 nan 0.000 0.426 261 D N 3.868 124.192 120.400 -0.127 0.000 2.346 261 D HA 0.070 4.710 4.640 -0.000 0.000 0.267 261 D C 0.479 176.600 176.300 -0.298 0.000 1.320 261 D CA 0.144 54.088 54.000 -0.093 0.000 0.951 261 D CB 0.441 41.178 40.800 -0.104 0.000 1.079 261 D HN 0.375 nan 8.370 nan 0.000 0.509 262 F N 1.965 121.847 119.950 -0.113 0.000 2.710 262 F HA 0.212 4.739 4.527 -0.000 0.000 0.298 262 F C 2.219 177.975 175.800 -0.073 0.000 1.137 262 F CA 0.318 58.236 58.000 -0.136 0.000 1.444 262 F CB 0.161 39.210 39.000 0.082 0.000 1.111 262 F HN 0.497 nan 8.300 nan 0.000 0.580 263 G N 1.980 110.857 108.800 0.128 0.000 2.916 263 G HA2 0.242 4.202 3.960 -0.000 0.000 0.280 263 G HA3 0.242 4.202 3.960 -0.000 0.000 0.280 263 G C 0.564 175.601 174.900 0.228 0.000 0.758 263 G CA -0.385 44.847 45.100 0.220 0.000 1.993 263 G HN -0.001 nan 8.290 nan 0.000 0.564 264 R N 0.702 121.306 120.500 0.173 0.000 3.139 264 R HA 0.589 4.929 4.340 -0.000 0.000 0.218 264 R C 0.191 176.431 176.300 -0.100 0.000 1.637 264 R CA -0.645 55.443 56.100 -0.021 0.000 0.971 264 R CB 0.847 30.892 30.300 -0.425 0.000 2.211 264 R HN 0.284 nan 8.270 nan 0.000 0.535 265 K N -0.834 119.526 120.400 -0.067 0.000 2.082 265 K HA 0.232 4.552 4.320 -0.000 0.000 0.246 265 K C 1.320 178.146 176.600 0.377 0.000 1.061 265 K CA -0.726 55.506 56.287 -0.092 0.000 0.952 265 K CB 0.705 33.094 32.500 -0.184 0.000 1.513 265 K HN 0.397 nan 8.250 nan 0.000 0.631 266 W N 1.669 123.021 121.300 0.086 0.000 2.282 266 W HA -0.253 4.407 4.660 -0.000 0.000 0.325 266 W C 1.473 178.104 176.519 0.187 0.000 1.211 266 W CA 1.667 59.111 57.345 0.164 0.000 1.209 266 W CB -0.242 29.284 29.460 0.110 0.000 1.185 266 W HN 0.599 nan 8.180 nan 0.000 0.454 267 D N -0.231 120.364 120.400 0.326 0.000 2.205 267 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 267 D C -0.587 175.817 176.300 0.174 0.000 1.002 267 D CA 2.417 56.496 54.000 0.131 0.000 0.848 267 D CB -2.195 38.665 40.800 0.099 0.000 0.975 267 D HN 0.062 nan 8.370 nan 0.000 0.449 268 P HA -0.204 nan 4.420 nan 0.000 0.218 268 P C 1.038 178.572 177.300 0.390 0.000 1.154 268 P CA 1.259 64.522 63.100 0.272 0.000 0.872 268 P CB -0.092 31.706 31.700 0.164 0.000 0.790 269 Y N -0.740 119.837 120.300 0.461 0.000 2.439 269 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 269 Y C 2.425 178.446 175.900 0.201 0.000 1.130 269 Y CA 1.227 59.606 58.100 0.464 0.000 1.254 269 Y CB -0.324 38.407 38.460 0.451 0.000 1.000 269 Y HN -0.096 nan 8.280 nan 0.000 0.554 270 K N -0.591 119.920 120.400 0.186 0.000 2.128 270 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 270 K C 1.899 178.464 176.600 -0.059 0.000 1.050 270 K CA 0.857 57.128 56.287 -0.026 0.000 0.966 270 K CB 0.202 32.636 32.500 -0.109 0.000 0.759 270 K HN 0.160 nan 8.250 nan 0.000 0.454 271 Q N -0.222 119.566 119.800 -0.021 0.000 2.061 271 Q HA 0.141 4.481 4.340 -0.000 0.000 0.195 271 Q C 0.776 176.706 176.000 -0.117 0.000 0.967 271 Q CA 1.281 57.047 55.803 -0.063 0.000 0.829 271 Q CB 0.351 29.080 28.738 -0.016 0.000 0.900 271 Q HN 0.420 nan 8.270 nan 0.000 0.450 272 G N 0.636 109.386 108.800 -0.083 0.000 2.334 272 G HA2 0.233 4.193 3.960 -0.000 0.000 0.566 272 G HA3 0.233 4.193 3.960 -0.000 0.000 0.566 272 G C -1.403 173.423 174.900 -0.124 0.000 1.413 272 G CA -0.526 44.430 45.100 -0.240 0.000 0.993 272 G HN 0.199 nan 8.290 nan 0.000 0.642 273 F N -1.476 118.478 119.950 0.006 0.000 2.693 273 F HA 0.937 5.464 4.527 -0.000 0.000 0.309 273 F C 0.573 176.344 175.800 -0.047 0.000 1.129 273 F CA -0.361 57.599 58.000 -0.067 0.000 0.948 273 F CB 1.218 40.117 39.000 -0.169 0.000 1.315 273 F HN 2.444 nan 8.300 nan 0.000 0.447 274 G N 1.441 110.360 108.800 0.200 0.000 2.466 274 G HA2 0.059 4.019 3.960 -0.000 0.000 0.316 274 G HA3 0.059 4.019 3.960 -0.000 0.000 0.316 274 G C -2.140 172.797 174.900 0.061 0.000 1.270 274 G CA -0.974 44.204 45.100 0.129 0.000 0.982 274 G HN 0.972 nan 8.290 nan 0.000 0.506 275 N N 0.361 119.097 118.700 0.060 0.000 2.446 275 N HA 0.385 5.125 4.740 -0.000 0.000 0.265 275 N C 1.281 176.748 175.510 -0.072 0.000 0.975 275 N CA -0.240 52.806 53.050 -0.008 0.000 0.928 275 N CB 1.942 40.436 38.487 0.011 0.000 1.160 275 N HN 0.419 nan 8.380 nan 0.000 0.495 276 V N 0.680 120.432 119.914 -0.271 0.000 2.720 276 V HA -0.003 4.117 4.120 -0.000 0.000 0.256 276 V C 0.934 176.927 176.094 -0.168 0.000 1.082 276 V CA 1.455 63.400 62.300 -0.591 0.000 1.101 276 V CB -0.847 30.621 31.823 -0.591 0.000 0.693 276 V HN 0.864 nan 8.190 nan 0.000 0.479 277 A N -1.006 121.785 122.820 -0.049 0.000 2.569 277 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 277 A C -0.335 177.258 177.584 0.015 0.000 1.032 277 A CA 0.070 52.130 52.037 0.039 0.000 0.669 277 A CB 0.903 19.995 19.000 0.154 0.000 1.290 277 A HN 0.207 nan 8.150 nan 0.000 0.422 278 T N -1.026 113.539 114.554 0.019 0.000 2.908 278 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 278 T C -0.180 174.526 174.700 0.011 0.000 1.034 278 T CA -0.769 61.338 62.100 0.011 0.000 1.010 278 T CB 1.092 69.965 68.868 0.008 0.000 1.068 278 T HN 0.660 nan 8.240 nan 0.000 0.481 279 N N 1.164 119.876 118.700 0.019 0.000 2.412 279 N HA 0.046 4.786 4.740 -0.000 0.000 0.258 279 N C 0.639 176.166 175.510 0.028 0.000 1.236 279 N CA -0.156 52.914 53.050 0.034 0.000 0.882 279 N CB 0.409 38.921 38.487 0.042 0.000 1.066 279 N HN 0.641 nan 8.380 nan 0.000 0.465 280 T N 1.539 116.111 114.554 0.031 0.000 3.570 280 T HA -0.121 4.229 4.350 -0.000 0.000 0.258 280 T C 0.698 175.428 174.700 0.050 0.000 1.178 280 T CA 0.737 62.853 62.100 0.026 0.000 1.002 280 T CB -0.695 68.193 68.868 0.034 0.000 0.993 280 T HN 0.863 nan 8.240 nan 0.000 0.567 281 D N -0.326 120.101 120.400 0.045 0.000 2.673 281 D HA -0.200 4.440 4.640 -0.000 0.000 0.186 281 D C 0.929 177.256 176.300 0.045 0.000 1.079 281 D CA 1.845 55.869 54.000 0.039 0.000 1.050 281 D CB -1.546 39.273 40.800 0.031 0.000 1.118 281 D HN 0.599 nan 8.370 nan 0.000 0.426 282 G N -1.276 107.562 108.800 0.063 0.000 3.738 282 G HA2 0.371 4.331 3.960 -0.000 0.000 0.241 282 G HA3 0.371 4.331 3.960 -0.000 0.000 0.241 282 G C 0.209 175.153 174.900 0.073 0.000 1.068 282 G CA -0.088 45.047 45.100 0.058 0.000 0.899 282 G HN 0.365 nan 8.290 nan 0.000 0.519 283 K N -0.013 120.460 120.400 0.121 0.000 2.346 283 K HA 0.478 4.798 4.320 -0.000 0.000 0.238 283 K C 1.135 177.815 176.600 0.132 0.000 1.039 283 K CA -0.666 55.704 56.287 0.137 0.000 0.861 283 K CB 1.087 33.784 32.500 0.328 0.000 1.278 283 K HN 0.047 nan 8.250 nan 0.000 0.460 284 N N -0.451 118.274 118.700 0.041 0.000 2.051 284 N HA -0.099 4.641 4.740 -0.000 0.000 0.192 284 N C 0.945 176.552 175.510 0.161 0.000 1.049 284 N CA 1.116 54.186 53.050 0.034 0.000 0.845 284 N CB -0.500 37.942 38.487 -0.074 0.000 1.031 284 N HN 0.576 nan 8.380 nan 0.000 0.425 285 Y N 0.351 120.627 120.300 -0.041 0.000 2.676 285 Y HA 0.198 4.748 4.550 -0.000 0.000 0.488 285 Y C -0.039 175.844 175.900 -0.029 0.000 1.324 285 Y CA -1.035 57.032 58.100 -0.056 0.000 2.129 285 Y CB -0.188 38.212 38.460 -0.099 0.000 1.768 285 Y HN -0.022 nan 8.280 nan 0.000 0.708 286 c N 1.334 119.893 118.600 -0.069 0.000 2.978 286 c HA 0.341 4.911 4.570 -0.000 0.000 0.274 286 c C 1.160 175.055 174.090 -0.326 0.000 1.087 286 c CA -0.245 55.991 56.329 -0.155 0.000 1.453 286 c CB 0.070 42.566 42.510 -0.025 0.000 1.838 286 c HN 0.985 nan 8.230 nan 0.000 0.470 287 G N 1.436 109.935 108.800 -0.502 0.000 2.939 287 G HA2 0.214 4.174 3.960 -0.000 0.000 0.210 287 G HA3 0.214 4.174 3.960 -0.000 0.000 0.210 287 G C 0.375 175.293 174.900 0.029 0.000 1.160 287 G CA 0.394 45.270 45.100 -0.373 0.000 0.770 287 G HN 0.599 nan 8.290 nan 0.000 0.543 288 L N 2.200 123.449 121.223 0.042 0.000 2.313 288 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 288 L C -2.246 174.623 176.870 -0.000 0.000 1.013 288 L CA -2.124 52.740 54.840 0.040 0.000 0.816 288 L CB 2.392 44.449 42.059 -0.003 0.000 1.236 288 L HN -0.080 nan 8.230 nan 0.000 0.419 289 P HA 0.183 nan 4.420 nan 0.000 0.275 289 P C -0.427 176.773 177.300 -0.167 0.000 1.227 289 P CA -0.081 62.732 63.100 -0.479 0.000 0.781 289 P CB 1.670 32.746 31.700 -1.040 0.000 0.906 290 G N 1.676 110.451 108.800 -0.041 0.000 2.481 290 G HA2 0.306 4.266 3.960 -0.000 0.000 0.315 290 G HA3 0.306 4.266 3.960 -0.000 0.000 0.315 290 G C -0.669 174.342 174.900 0.185 0.000 1.231 290 G CA -0.661 44.466 45.100 0.045 0.000 0.968 290 G HN 0.431 nan 8.290 nan 0.000 0.482 291 E N 0.048 120.349 120.200 0.168 0.000 2.465 291 E HA 0.266 4.616 4.350 -0.000 0.000 0.260 291 E C -0.759 176.071 176.600 0.382 0.000 0.980 291 E CA 0.812 57.387 56.400 0.292 0.000 0.927 291 E CB 0.483 30.390 29.700 0.344 0.000 0.934 291 E HN 0.558 nan 8.360 nan 0.000 0.459 292 Y N -0.303 120.144 120.300 0.246 0.000 2.779 292 Y HA 0.426 4.976 4.550 -0.000 0.000 0.340 292 Y C -1.966 174.056 175.900 0.204 0.000 1.252 292 Y CA -1.437 56.721 58.100 0.098 0.000 1.072 292 Y CB 1.136 39.593 38.460 -0.004 0.000 1.343 292 Y HN 0.607 nan 8.280 nan 0.000 0.450 293 W N 4.327 125.427 121.300 -0.333 0.000 2.492 293 W HA 0.456 5.116 4.660 -0.000 0.000 0.287 293 W C -1.526 174.819 176.519 -0.291 0.000 1.008 293 W CA -1.033 56.029 57.345 -0.472 0.000 1.557 293 W CB 1.506 30.374 29.460 -0.986 0.000 1.419 293 W HN 0.744 nan 8.180 nan 0.000 0.408 294 L N 5.895 126.956 121.223 -0.270 0.000 2.791 294 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 294 L C 1.283 177.780 176.870 -0.622 0.000 1.136 294 L CA 1.310 56.023 54.840 -0.213 0.000 1.008 294 L CB -0.388 41.641 42.059 -0.049 0.000 1.348 294 L HN 0.516 nan 8.230 nan 0.000 0.476 295 G N 4.216 112.719 108.800 -0.495 0.000 2.884 295 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.247 295 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.247 295 G C 0.896 175.502 174.900 -0.491 0.000 0.585 295 G CA 0.666 45.508 45.100 -0.431 0.000 1.101 295 G HN 0.933 nan 8.290 nan 0.000 0.283 296 N N 1.123 119.601 118.700 -0.370 0.000 2.013 296 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 296 N C 1.742 177.063 175.510 -0.315 0.000 1.051 296 N CA 1.208 53.955 53.050 -0.506 0.000 0.851 296 N CB -0.115 37.787 38.487 -0.974 0.000 1.044 296 N HN 0.629 nan 8.380 nan 0.000 0.422 297 D N 0.976 121.315 120.400 -0.103 0.000 2.157 297 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 297 D C 1.742 178.009 176.300 -0.054 0.000 1.004 297 D CA 1.356 55.378 54.000 0.038 0.000 0.854 297 D CB -0.131 40.667 40.800 -0.004 0.000 0.936 297 D HN 0.297 nan 8.370 nan 0.000 0.446 298 K N -0.053 120.240 120.400 -0.178 0.000 2.103 298 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 298 K C 2.378 178.906 176.600 -0.120 0.000 1.048 298 K CA 0.716 56.870 56.287 -0.221 0.000 0.930 298 K CB -0.029 32.094 32.500 -0.628 0.000 0.716 298 K HN 0.244 nan 8.250 nan 0.000 0.444 299 I N 0.298 120.760 120.570 -0.180 0.000 2.162 299 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 299 I C 2.582 178.657 176.117 -0.069 0.000 1.076 299 I CA 0.914 62.142 61.300 -0.121 0.000 1.353 299 I CB -0.403 37.493 38.000 -0.173 0.000 1.063 299 I HN 0.105 nan 8.210 nan 0.000 0.408 300 S N 0.200 115.880 115.700 -0.033 0.000 2.440 300 S HA -0.268 4.202 4.470 -0.000 0.000 0.240 300 S C 1.998 176.591 174.600 -0.012 0.000 1.014 300 S CA 1.639 59.851 58.200 0.021 0.000 0.980 300 S CB -0.284 63.042 63.200 0.210 0.000 0.775 300 S HN 0.425 nan 8.310 nan 0.000 0.499 301 Q N 0.501 120.300 119.800 -0.002 0.000 2.134 301 Q HA 0.078 4.418 4.340 -0.000 0.000 0.195 301 Q C 2.207 178.209 176.000 0.002 0.000 0.958 301 Q CA 0.986 56.792 55.803 0.007 0.000 0.840 301 Q CB -0.431 28.328 28.738 0.036 0.000 0.918 301 Q HN 0.618 nan 8.270 nan 0.000 0.467 302 L N 1.247 122.480 121.223 0.017 0.000 2.079 302 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 302 L C 2.698 179.556 176.870 -0.020 0.000 1.081 302 L CA 1.932 56.788 54.840 0.026 0.000 0.752 302 L CB -0.988 41.112 42.059 0.068 0.000 0.896 302 L HN 0.356 nan 8.230 nan 0.000 0.433 303 T N -2.932 111.567 114.554 -0.091 0.000 2.788 303 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 303 T C 1.884 176.522 174.700 -0.105 0.000 1.044 303 T CA 0.520 62.519 62.100 -0.169 0.000 1.139 303 T CB -0.322 68.312 68.868 -0.390 0.000 0.867 303 T HN 0.137 nan 8.240 nan 0.000 0.454 304 R N 1.060 121.513 120.500 -0.078 0.000 2.377 304 R HA 0.181 4.520 4.340 -0.000 0.000 0.207 304 R C 0.785 177.065 176.300 -0.033 0.000 1.075 304 R CA 0.318 56.386 56.100 -0.052 0.000 1.035 304 R CB -0.962 29.315 30.300 -0.038 0.000 0.857 304 R HN 0.570 nan 8.270 nan 0.000 0.475 305 M N 0.109 119.693 119.600 -0.026 0.000 3.568 305 M HA 0.158 4.638 4.480 -0.000 0.000 0.213 305 M C 0.939 177.231 176.300 -0.013 0.000 1.256 305 M CA -0.030 55.263 55.300 -0.013 0.000 1.418 305 M CB 0.695 33.293 32.600 -0.002 0.000 1.102 305 M HN 0.287 nan 8.290 nan 0.000 0.599 306 G N 2.136 110.923 108.800 -0.022 0.000 2.595 306 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.297 306 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.297 306 G C -2.292 172.589 174.900 -0.032 0.000 1.181 306 G CA -0.552 44.534 45.100 -0.024 0.000 0.963 306 G HN 0.455 nan 8.290 nan 0.000 0.541 307 P HA 0.430 nan 4.420 nan 0.000 0.273 307 P C -0.819 176.482 177.300 0.002 0.000 1.531 307 P CA 0.201 63.269 63.100 -0.053 0.000 1.027 307 P CB 0.559 32.176 31.700 -0.138 0.000 1.387 308 T N 1.794 116.368 114.554 0.032 0.000 2.771 308 T HA 0.420 4.770 4.350 -0.000 0.000 0.281 308 T C -0.021 174.809 174.700 0.216 0.000 0.982 308 T CA -0.706 61.457 62.100 0.104 0.000 0.978 308 T CB 1.289 70.184 68.868 0.044 0.000 0.930 308 T HN 0.392 nan 8.240 nan 0.000 0.447 309 E N 2.946 123.316 120.200 0.284 0.000 2.186 309 E HA 0.486 4.836 4.350 -0.000 0.000 0.255 309 E C -0.388 176.408 176.600 0.327 0.000 0.881 309 E CA -1.226 55.387 56.400 0.354 0.000 0.752 309 E CB 0.567 30.516 29.700 0.416 0.000 1.176 309 E HN 0.491 nan 8.360 nan 0.000 0.421 310 L N 1.737 123.078 121.223 0.197 0.000 2.417 310 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 310 L C -0.665 175.953 176.870 -0.421 0.000 1.158 310 L CA -0.746 54.051 54.840 -0.072 0.000 0.819 310 L CB 0.551 42.355 42.059 -0.424 0.000 1.112 310 L HN 0.627 nan 8.230 nan 0.000 0.458 311 L N 4.559 125.482 121.223 -0.499 0.000 2.345 311 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 311 L C -1.033 175.556 176.870 -0.468 0.000 0.999 311 L CA -0.201 54.221 54.840 -0.696 0.000 0.849 311 L CB 0.707 42.109 42.059 -1.095 0.000 1.220 311 L HN 0.647 nan 8.230 nan 0.000 0.422 312 I N 4.628 124.984 120.570 -0.357 0.000 2.307 312 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 312 I C 0.106 175.982 176.117 -0.401 0.000 1.021 312 I CA -0.276 60.827 61.300 -0.328 0.000 1.224 312 I CB 1.142 38.976 38.000 -0.277 0.000 1.376 312 I HN 0.629 nan 8.210 nan 0.000 0.470 313 E N 7.496 127.468 120.200 -0.379 0.000 2.263 313 E HA 0.751 5.101 4.350 -0.000 0.000 0.264 313 E C -0.828 175.547 176.600 -0.375 0.000 0.923 313 E CA -0.926 55.244 56.400 -0.383 0.000 0.802 313 E CB 2.679 32.191 29.700 -0.313 0.000 1.228 313 E HN 0.524 nan 8.360 nan 0.000 0.417 314 M N 0.048 119.419 119.600 -0.381 0.000 2.578 314 M HA 0.532 5.012 4.480 -0.000 0.000 0.276 314 M C -1.462 174.703 176.300 -0.226 0.000 1.245 314 M CA -0.859 54.267 55.300 -0.290 0.000 0.871 314 M CB 2.651 35.068 32.600 -0.306 0.000 1.722 314 M HN 0.282 nan 8.290 nan 0.000 0.473 315 E N 2.833 122.969 120.200 -0.106 0.000 2.317 315 E HA 0.180 4.530 4.350 -0.000 0.000 0.270 315 E C -2.026 174.591 176.600 0.029 0.000 0.899 315 E CA -0.319 56.056 56.400 -0.041 0.000 0.814 315 E CB 1.695 31.328 29.700 -0.111 0.000 1.296 315 E HN 0.839 nan 8.360 nan 0.000 0.404 316 D N 3.184 123.743 120.400 0.266 0.000 2.341 316 D HA -0.021 4.619 4.640 -0.000 0.000 0.245 316 D C 0.730 177.159 176.300 0.216 0.000 1.106 316 D CA -0.269 53.938 54.000 0.344 0.000 0.905 316 D CB 0.495 41.493 40.800 0.330 0.000 1.202 316 D HN 0.483 nan 8.370 nan 0.000 0.426 317 W N 1.691 123.093 121.300 0.170 0.000 2.285 317 W HA -0.182 4.478 4.660 -0.000 0.000 0.290 317 W C 1.772 178.333 176.519 0.071 0.000 1.217 317 W CA 0.797 58.181 57.345 0.064 0.000 1.207 317 W CB -0.514 28.937 29.460 -0.015 0.000 1.136 317 W HN 0.380 nan 8.180 nan 0.000 0.546 318 K N 0.208 120.785 120.400 0.295 0.000 3.000 318 K HA 0.320 4.640 4.320 -0.000 0.000 0.239 318 K C 1.362 178.049 176.600 0.145 0.000 1.269 318 K CA 0.486 56.888 56.287 0.192 0.000 1.220 318 K CB -0.441 32.164 32.500 0.175 0.000 1.645 318 K HN 0.116 nan 8.250 nan 0.000 0.423 319 G N 1.444 110.308 108.800 0.107 0.000 4.300 319 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.222 319 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.222 319 G C 0.257 175.217 174.900 0.100 0.000 1.344 319 G CA 0.623 45.769 45.100 0.076 0.000 1.014 319 G HN 0.671 nan 8.290 nan 0.000 0.641 320 D N 1.948 122.437 120.400 0.149 0.000 2.703 320 D HA 0.292 4.932 4.640 -0.000 0.000 0.220 320 D C 0.637 177.082 176.300 0.241 0.000 1.188 320 D CA 1.654 55.782 54.000 0.214 0.000 0.862 320 D CB 0.118 41.098 40.800 0.301 0.000 1.223 320 D HN 1.003 nan 8.370 nan 0.000 0.524 321 K N -0.471 120.012 120.400 0.137 0.000 2.578 321 K HA 0.594 4.914 4.320 -0.000 0.000 0.269 321 K C -1.392 174.987 176.600 -0.369 0.000 0.941 321 K CA -1.022 55.194 56.287 -0.118 0.000 0.847 321 K CB 1.278 33.710 32.500 -0.112 0.000 1.397 321 K HN 0.228 nan 8.250 nan 0.000 0.422 322 V N -2.033 117.434 119.914 -0.745 0.000 3.130 322 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 322 V C -1.475 174.285 176.094 -0.557 0.000 1.158 322 V CA -1.098 60.788 62.300 -0.691 0.000 1.029 322 V CB 1.933 33.113 31.823 -1.072 0.000 1.057 322 V HN 0.878 nan 8.190 nan 0.000 0.436 323 K N 1.396 121.563 120.400 -0.388 0.000 2.378 323 K HA 0.898 5.217 4.320 -0.000 0.000 0.252 323 K C -0.259 176.208 176.600 -0.222 0.000 0.931 323 K CA -0.260 55.838 56.287 -0.315 0.000 0.794 323 K CB 2.444 34.808 32.500 -0.226 0.000 1.181 323 K HN 1.120 nan 8.250 nan 0.000 0.425 324 A N 1.661 124.359 122.820 -0.203 0.000 2.580 324 A HA 0.688 5.008 4.320 -0.000 0.000 0.275 324 A C -0.780 176.826 177.584 0.038 0.000 1.321 324 A CA -0.133 51.911 52.037 0.012 0.000 0.924 324 A CB 0.774 19.873 19.000 0.166 0.000 1.512 324 A HN 0.779 nan 8.150 nan 0.000 0.492 325 H N -2.235 116.844 119.070 0.014 0.000 2.930 325 H HA 0.188 4.744 4.556 -0.000 0.000 0.278 325 H C -2.480 172.828 175.328 -0.034 0.000 1.185 325 H CA -0.400 55.643 56.048 -0.007 0.000 1.662 325 H CB 0.093 29.767 29.762 -0.147 0.000 2.032 325 H HN 0.595 nan 8.280 nan 0.000 0.496 326 Y N 2.954 123.422 120.300 0.281 0.000 2.609 326 Y HA 0.220 4.770 4.550 -0.000 0.000 0.350 326 Y C 1.471 177.565 175.900 0.323 0.000 1.050 326 Y CA -0.052 58.212 58.100 0.274 0.000 1.290 326 Y CB 1.613 40.183 38.460 0.184 0.000 1.094 326 Y HN 0.865 nan 8.280 nan 0.000 0.583 327 G N 1.912 110.966 108.800 0.423 0.000 2.596 327 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.223 327 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.223 327 G C 0.898 175.954 174.900 0.259 0.000 1.120 327 G CA 0.943 46.233 45.100 0.316 0.000 0.752 327 G HN 0.707 nan 8.290 nan 0.000 0.596 328 G N -0.807 108.145 108.800 0.254 0.000 2.384 328 G HA2 0.503 4.463 3.960 -0.000 0.000 0.316 328 G HA3 0.503 4.463 3.960 -0.000 0.000 0.316 328 G C -1.634 173.464 174.900 0.329 0.000 1.160 328 G CA -0.602 44.628 45.100 0.217 0.000 0.936 328 G HN 0.191 nan 8.290 nan 0.000 0.455 329 F N 2.760 122.755 119.950 0.074 0.000 2.574 329 F HA 0.750 5.277 4.527 -0.000 0.000 0.313 329 F C -0.539 175.253 175.800 -0.014 0.000 1.130 329 F CA -1.148 56.862 58.000 0.018 0.000 0.936 329 F CB 2.457 41.471 39.000 0.024 0.000 1.219 329 F HN 0.573 nan 8.300 nan 0.000 0.445 330 T N 2.843 117.088 114.554 -0.515 0.000 3.237 330 T HA 0.546 4.896 4.350 -0.000 0.000 0.319 330 T C -1.724 172.654 174.700 -0.536 0.000 1.037 330 T CA -0.744 61.015 62.100 -0.569 0.000 1.048 330 T CB 0.687 69.421 68.868 -0.223 0.000 1.081 330 T HN 0.440 nan 8.240 nan 0.000 0.455 331 V N 4.470 124.061 119.914 -0.539 0.000 2.304 331 V HA 0.311 4.431 4.120 -0.000 0.000 0.269 331 V C 0.650 176.738 176.094 -0.011 0.000 1.036 331 V CA -0.690 61.504 62.300 -0.176 0.000 0.840 331 V CB 0.793 32.608 31.823 -0.014 0.000 1.036 331 V HN 0.852 nan 8.190 nan 0.000 0.466 332 Q N 3.149 122.959 119.800 0.017 0.000 2.726 332 Q HA -0.014 4.326 4.340 -0.000 0.000 0.242 332 Q C 0.434 176.484 176.000 0.084 0.000 1.130 332 Q CA 0.384 56.196 55.803 0.015 0.000 1.031 332 Q CB 0.366 29.088 28.738 -0.027 0.000 1.326 332 Q HN 0.971 nan 8.270 nan 0.000 0.572 333 N N -1.107 117.566 118.700 -0.044 0.000 2.493 333 N HA -0.006 4.734 4.740 -0.000 0.000 0.275 333 N C 0.509 175.735 175.510 -0.473 0.000 1.186 333 N CA -0.259 52.699 53.050 -0.153 0.000 0.978 333 N CB 0.466 38.875 38.487 -0.131 0.000 1.184 333 N HN 0.561 nan 8.380 nan 0.000 0.487 334 E N 0.195 119.798 120.200 -0.995 0.000 2.352 334 E HA -0.311 4.039 4.350 -0.000 0.000 0.203 334 E C 1.258 177.544 176.600 -0.522 0.000 1.024 334 E CA 1.253 56.895 56.400 -1.264 0.000 0.842 334 E CB -0.239 28.830 29.700 -1.052 0.000 0.753 334 E HN 0.746 nan 8.360 nan 0.000 0.508 335 A N 0.818 123.437 122.820 -0.334 0.000 2.015 335 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 335 A C 1.603 179.099 177.584 -0.147 0.000 1.163 335 A CA 0.886 52.816 52.037 -0.177 0.000 0.646 335 A CB -0.040 18.885 19.000 -0.125 0.000 0.806 335 A HN 0.158 nan 8.150 nan 0.000 0.448 336 N N 0.131 118.706 118.700 -0.209 0.000 2.276 336 N HA 0.052 4.792 4.740 -0.000 0.000 0.212 336 N C -0.354 174.900 175.510 -0.427 0.000 1.127 336 N CA 0.155 53.056 53.050 -0.249 0.000 0.834 336 N CB 0.322 38.679 38.487 -0.215 0.000 1.014 336 N HN 0.299 nan 8.380 nan 0.000 0.491 337 K N -0.420 119.847 120.400 -0.221 0.000 3.274 337 K HA -0.243 4.076 4.320 -0.000 0.000 0.300 337 K C -0.779 175.905 176.600 0.140 0.000 1.230 337 K CA 0.418 56.697 56.287 -0.012 0.000 0.884 337 K CB -2.336 30.051 32.500 -0.189 0.000 1.242 337 K HN 0.348 nan 8.250 nan 0.000 0.467 338 Y N -0.717 119.574 120.300 -0.016 0.000 3.091 338 Y HA -0.248 4.301 4.550 -0.000 0.000 0.189 338 Y C 0.978 176.983 175.900 0.174 0.000 1.520 338 Y CA 1.225 59.389 58.100 0.106 0.000 1.121 338 Y CB -1.985 36.614 38.460 0.231 0.000 1.411 338 Y HN 0.463 nan 8.280 nan 0.000 0.459 339 Q N 1.324 121.128 119.800 0.006 0.000 2.386 339 Q HA 0.293 4.633 4.340 -0.000 0.000 0.282 339 Q C 0.013 176.000 176.000 -0.021 0.000 1.050 339 Q CA -0.072 55.739 55.803 0.013 0.000 0.918 339 Q CB 0.669 29.394 28.738 -0.023 0.000 1.266 339 Q HN 0.629 nan 8.270 nan 0.000 0.423 340 I N 2.713 123.140 120.570 -0.239 0.000 2.355 340 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 340 I C -1.220 174.733 176.117 -0.274 0.000 0.999 340 I CA -0.335 60.617 61.300 -0.580 0.000 1.163 340 I CB 1.368 38.434 38.000 -1.556 0.000 1.316 340 I HN 0.488 nan 8.210 nan 0.000 0.454 341 S N 7.462 123.061 115.700 -0.169 0.000 2.498 341 S HA 0.543 5.013 4.470 -0.000 0.000 0.324 341 S C -0.465 174.149 174.600 0.023 0.000 1.071 341 S CA -0.636 57.532 58.200 -0.053 0.000 1.113 341 S CB 1.277 64.459 63.200 -0.031 0.000 0.976 341 S HN 0.540 nan 8.310 nan 0.000 0.462 342 V N 1.871 121.826 119.914 0.069 0.000 2.914 342 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 342 V C -0.698 175.577 176.094 0.301 0.000 1.084 342 V CA -0.949 61.471 62.300 0.201 0.000 0.963 342 V CB 1.732 33.569 31.823 0.024 0.000 1.025 342 V HN 0.925 nan 8.190 nan 0.000 0.432 343 N N 0.509 119.448 118.700 0.398 0.000 3.517 343 N HA 0.364 5.104 4.740 -0.000 0.000 0.329 343 N C -0.553 175.103 175.510 0.244 0.000 1.569 343 N CA -0.559 52.663 53.050 0.287 0.000 0.852 343 N CB 0.444 39.028 38.487 0.161 0.000 1.955 343 N HN 0.680 nan 8.380 nan 0.000 0.555 344 K N -1.462 119.017 120.400 0.133 0.000 3.012 344 K HA -0.292 4.028 4.320 -0.000 0.000 0.259 344 K C -1.098 175.508 176.600 0.009 0.000 0.989 344 K CA 0.578 56.907 56.287 0.070 0.000 0.728 344 K CB -1.776 30.768 32.500 0.073 0.000 1.260 344 K HN 0.470 nan 8.250 nan 0.000 0.480 345 Y N 1.460 121.658 120.300 -0.169 0.000 2.620 345 Y HA 0.029 4.579 4.550 -0.000 0.000 0.330 345 Y C 0.352 176.113 175.900 -0.231 0.000 1.186 345 Y CA 0.458 58.297 58.100 -0.435 0.000 1.467 345 Y CB 0.494 38.576 38.460 -0.629 0.000 1.262 345 Y HN 0.074 nan 8.280 nan 0.000 0.550 346 R N 3.313 123.112 120.500 -1.168 0.000 2.740 346 R HA 0.830 5.170 4.340 -0.000 0.000 0.273 346 R C -1.071 174.558 176.300 -1.118 0.000 0.998 346 R CA -0.679 54.924 56.100 -0.829 0.000 0.900 346 R CB 2.206 32.236 30.300 -0.450 0.000 1.223 346 R HN 0.985 nan 8.270 nan 0.000 0.466 347 G N -0.318 108.103 108.800 -0.632 0.000 2.341 347 G HA2 0.188 4.148 3.960 -0.000 0.000 0.300 347 G HA3 0.188 4.148 3.960 -0.000 0.000 0.300 347 G C -0.310 174.576 174.900 -0.023 0.000 1.706 347 G CA -0.467 44.445 45.100 -0.312 0.000 0.916 347 G HN 0.577 nan 8.290 nan 0.000 0.716 348 T N -1.312 113.222 114.554 -0.034 0.000 3.251 348 T HA 0.570 4.920 4.350 -0.000 0.000 0.259 348 T C 1.233 175.905 174.700 -0.046 0.000 0.998 348 T CA 1.042 63.132 62.100 -0.016 0.000 0.905 348 T CB 0.759 69.587 68.868 -0.067 0.000 1.067 348 T HN 1.663 nan 8.240 nan 0.000 0.569 349 A N 0.283 123.143 122.820 0.067 0.000 2.600 349 A HA 0.782 5.102 4.320 -0.000 0.000 0.252 349 A C 1.095 179.009 177.584 0.551 0.000 1.200 349 A CA -0.036 52.060 52.037 0.099 0.000 0.981 349 A CB 0.005 18.938 19.000 -0.111 0.000 1.207 349 A HN 1.519 nan 8.150 nan 0.000 0.577 350 G N 0.308 109.378 108.800 0.451 0.000 3.172 350 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 350 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 350 G C -0.450 174.628 174.900 0.297 0.000 1.009 350 G CA -0.130 45.173 45.100 0.338 0.000 0.787 350 G HN 0.726 nan 8.290 nan 0.000 0.559 351 N N 1.564 120.180 118.700 -0.139 0.000 2.549 351 N HA 0.435 5.175 4.740 -0.000 0.000 0.267 351 N C 1.461 176.801 175.510 -0.283 0.000 1.182 351 N CA 0.413 53.068 53.050 -0.659 0.000 1.019 351 N CB 0.063 37.508 38.487 -1.737 0.000 1.380 351 N HN 0.929 nan 8.380 nan 0.000 0.505 352 A N 3.736 126.419 122.820 -0.230 0.000 2.195 352 A HA 0.103 4.423 4.320 -0.000 0.000 0.210 352 A C 1.748 179.276 177.584 -0.094 0.000 1.165 352 A CA 0.163 51.983 52.037 -0.362 0.000 0.806 352 A CB 0.029 18.472 19.000 -0.929 0.000 0.847 352 A HN 0.651 nan 8.150 nan 0.000 0.482 353 L N -0.914 120.391 121.223 0.136 0.000 2.102 353 L HA -0.067 4.273 4.340 -0.000 0.000 0.202 353 L C 2.781 179.700 176.870 0.082 0.000 1.076 353 L CA 1.683 56.673 54.840 0.251 0.000 0.761 353 L CB -0.446 41.672 42.059 0.097 0.000 0.921 353 L HN 0.630 nan 8.230 nan 0.000 0.444 354 M N -2.469 117.196 119.600 0.108 0.000 2.858 354 M HA 0.196 4.676 4.480 -0.000 0.000 0.255 354 M C 0.610 176.870 176.300 -0.066 0.000 1.336 354 M CA 0.652 55.973 55.300 0.034 0.000 1.220 354 M CB -0.501 32.177 32.600 0.129 0.000 1.252 354 M HN -0.178 nan 8.290 nan 0.000 0.538 355 D N 2.564 122.882 120.400 -0.137 0.000 2.368 355 D HA 0.254 4.894 4.640 -0.000 0.000 0.250 355 D C 1.159 177.369 176.300 -0.150 0.000 1.142 355 D CA 1.161 55.062 54.000 -0.165 0.000 0.925 355 D CB -0.612 40.035 40.800 -0.256 0.000 0.896 355 D HN 0.667 nan 8.370 nan 0.000 0.525 356 G N 0.536 109.245 108.800 -0.153 0.000 2.625 356 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.311 356 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.311 356 G C 0.184 174.981 174.900 -0.172 0.000 1.324 356 G CA -0.299 44.696 45.100 -0.174 0.000 0.918 356 G HN 0.546 nan 8.290 nan 0.000 0.556 357 A N -0.374 122.349 122.820 -0.161 0.000 2.310 357 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 357 A C 1.465 178.983 177.584 -0.110 0.000 1.269 357 A CA 1.007 52.956 52.037 -0.148 0.000 0.909 357 A CB 0.571 19.480 19.000 -0.151 0.000 1.144 357 A HN 1.440 nan 8.150 nan 0.000 0.540 358 S N 1.632 117.276 115.700 -0.094 0.000 2.378 358 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 358 S C 1.924 176.497 174.600 -0.046 0.000 1.037 358 S CA 1.793 59.957 58.200 -0.060 0.000 1.069 358 S CB -0.298 62.881 63.200 -0.035 0.000 1.006 358 S HN 0.958 nan 8.310 nan 0.000 0.423 359 Q N 2.377 122.154 119.800 -0.038 0.000 2.285 359 Q HA 0.112 4.452 4.340 -0.000 0.000 0.191 359 Q C 0.237 176.215 176.000 -0.037 0.000 0.860 359 Q CA 0.457 56.243 55.803 -0.028 0.000 1.015 359 Q CB -1.053 27.674 28.738 -0.018 0.000 1.118 359 Q HN 0.516 nan 8.270 nan 0.000 0.455 360 L N -1.081 120.114 121.223 -0.047 0.000 2.833 360 L HA 0.645 4.985 4.340 -0.000 0.000 0.241 360 L C -0.112 176.730 176.870 -0.047 0.000 1.584 360 L CA -1.232 53.577 54.840 -0.052 0.000 1.637 360 L CB 0.676 42.692 42.059 -0.071 0.000 1.875 360 L HN 0.081 nan 8.230 nan 0.000 0.540 361 M N -0.592 118.976 119.600 -0.053 0.000 2.465 361 M HA 0.306 4.786 4.480 -0.000 0.000 0.284 361 M C 0.441 176.710 176.300 -0.052 0.000 1.212 361 M CA -0.351 54.921 55.300 -0.047 0.000 0.910 361 M CB 1.177 33.753 32.600 -0.040 0.000 1.725 361 M HN 0.681 nan 8.290 nan 0.000 0.477 362 G N 1.487 110.260 108.800 -0.045 0.000 3.615 362 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.463 362 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.463 362 G C 0.937 175.806 174.900 -0.052 0.000 0.884 362 G CA 1.595 46.668 45.100 -0.045 0.000 0.733 362 G HN 0.941 nan 8.290 nan 0.000 1.300 363 E N -0.364 119.808 120.200 -0.047 0.000 2.197 363 E HA -0.283 4.067 4.350 -0.000 0.000 0.205 363 E C 2.308 178.869 176.600 -0.067 0.000 1.029 363 E CA 1.648 58.018 56.400 -0.050 0.000 0.828 363 E CB -0.182 29.493 29.700 -0.041 0.000 0.737 363 E HN 0.487 nan 8.360 nan 0.000 0.464 364 N N 0.038 118.695 118.700 -0.071 0.000 2.216 364 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 364 N C 1.865 177.313 175.510 -0.103 0.000 1.017 364 N CA 0.894 53.890 53.050 -0.090 0.000 0.861 364 N CB -0.205 38.232 38.487 -0.083 0.000 0.986 364 N HN 0.238 nan 8.380 nan 0.000 0.428 365 R N 0.951 121.396 120.500 -0.092 0.000 2.078 365 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 365 R C 2.056 178.291 176.300 -0.109 0.000 1.149 365 R CA 2.377 58.415 56.100 -0.102 0.000 0.916 365 R CB -0.977 29.271 30.300 -0.088 0.000 0.821 365 R HN 0.202 nan 8.270 nan 0.000 0.434 366 T N 0.336 114.835 114.554 -0.091 0.000 2.883 366 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 366 T C 1.598 176.242 174.700 -0.094 0.000 1.103 366 T CA 1.801 63.849 62.100 -0.087 0.000 1.125 366 T CB -0.676 68.154 68.868 -0.063 0.000 0.819 366 T HN 0.608 nan 8.240 nan 0.000 0.536 367 M N 1.615 121.154 119.600 -0.101 0.000 2.719 367 M HA 0.374 4.854 4.480 -0.000 0.000 0.247 367 M C 0.514 176.739 176.300 -0.126 0.000 1.287 367 M CA 0.137 55.376 55.300 -0.102 0.000 1.004 367 M CB -0.322 32.211 32.600 -0.112 0.000 1.514 367 M HN 0.227 nan 8.290 nan 0.000 0.462 368 T N -1.560 112.900 114.554 -0.157 0.000 3.884 368 T HA 0.463 4.813 4.350 -0.000 0.000 0.284 368 T C -0.468 174.015 174.700 -0.361 0.000 0.961 368 T CA -0.506 61.463 62.100 -0.218 0.000 1.071 368 T CB -0.344 68.409 68.868 -0.192 0.000 1.121 368 T HN 0.426 nan 8.240 nan 0.000 0.496 369 I N 1.987 122.366 120.570 -0.318 0.000 2.406 369 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 369 I C 0.862 176.803 176.117 -0.294 0.000 0.999 369 I CA -1.126 59.995 61.300 -0.298 0.000 1.124 369 I CB 1.596 39.519 38.000 -0.129 0.000 1.289 369 I HN 0.273 nan 8.210 nan 0.000 0.441 370 H N 2.750 121.845 119.070 0.041 0.000 2.451 370 H HA 0.117 4.673 4.556 -0.000 0.000 0.294 370 H C 0.779 176.081 175.328 -0.044 0.000 1.028 370 H CA 0.129 56.190 56.048 0.022 0.000 1.349 370 H CB 0.052 29.808 29.762 -0.010 0.000 1.444 370 H HN 0.491 nan 8.280 nan 0.000 0.538 371 N N 1.151 119.867 118.700 0.026 0.000 2.293 371 N HA -0.085 4.655 4.740 -0.000 0.000 0.253 371 N C 1.194 176.711 175.510 0.011 0.000 1.248 371 N CA 1.509 54.547 53.050 -0.019 0.000 0.845 371 N CB 0.282 38.784 38.487 0.025 0.000 1.073 371 N HN 0.656 nan 8.380 nan 0.000 0.464 372 G N 1.863 110.669 108.800 0.010 0.000 2.153 372 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 372 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 372 G C 0.236 175.249 174.900 0.188 0.000 0.994 372 G CA 0.371 45.526 45.100 0.091 0.000 0.698 372 G HN 0.502 nan 8.290 nan 0.000 0.521 373 M N -0.728 118.990 119.600 0.197 0.000 2.471 373 M HA 0.678 5.157 4.480 -0.000 0.000 0.309 373 M C -0.141 176.596 176.300 0.727 0.000 1.186 373 M CA -1.538 53.982 55.300 0.367 0.000 1.008 373 M CB 0.665 33.458 32.600 0.321 0.000 1.551 373 M HN -0.038 nan 8.290 nan 0.000 0.477 374 F N 1.669 121.807 119.950 0.312 0.000 2.313 374 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 374 F C 0.075 176.115 175.800 0.400 0.000 1.109 374 F CA -1.511 56.718 58.000 0.382 0.000 1.132 374 F CB -0.389 38.762 39.000 0.252 0.000 1.291 374 F HN 0.312 nan 8.300 nan 0.000 0.496 375 F N 2.630 122.869 119.950 0.482 0.000 2.568 375 F HA 0.040 4.567 4.527 -0.000 0.000 0.394 375 F C 0.678 176.462 175.800 -0.027 0.000 1.032 375 F CA 1.024 58.974 58.000 -0.083 0.000 1.242 375 F CB 0.345 39.200 39.000 -0.241 0.000 0.966 375 F HN 0.386 nan 8.300 nan 0.000 0.560 376 S N 2.629 118.122 115.700 -0.345 0.000 2.632 376 S HA 0.877 5.347 4.470 -0.000 0.000 0.289 376 S C -0.736 173.714 174.600 -0.250 0.000 1.115 376 S CA 0.098 58.212 58.200 -0.143 0.000 0.889 376 S CB 1.651 64.907 63.200 0.094 0.000 1.116 376 S HN 0.974 nan 8.310 nan 0.000 0.486 377 T N -0.046 114.430 114.554 -0.130 0.000 2.840 377 T HA 0.328 4.678 4.350 -0.000 0.000 0.317 377 T C -0.268 174.421 174.700 -0.019 0.000 1.401 377 T CA -0.716 61.340 62.100 -0.072 0.000 1.028 377 T CB 0.280 69.121 68.868 -0.044 0.000 1.317 377 T HN 0.821 nan 8.240 nan 0.000 0.495 378 Y N 1.203 121.519 120.300 0.027 0.000 2.627 378 Y HA 0.258 4.808 4.550 -0.000 0.000 0.360 378 Y C 0.411 176.315 175.900 0.006 0.000 1.194 378 Y CA 0.189 58.298 58.100 0.014 0.000 1.283 378 Y CB -0.939 37.537 38.460 0.027 0.000 1.229 378 Y HN 0.737 nan 8.280 nan 0.000 0.476 379 D N -0.792 119.579 120.400 -0.047 0.000 2.682 379 D HA 0.142 4.782 4.640 -0.000 0.000 0.291 379 D C -0.462 175.718 176.300 -0.199 0.000 1.585 379 D CA -0.361 53.601 54.000 -0.063 0.000 0.845 379 D CB -0.188 40.566 40.800 -0.077 0.000 1.323 379 D HN 0.245 nan 8.370 nan 0.000 0.438 380 R N 1.476 121.824 120.500 -0.253 0.000 3.130 380 R HA 0.152 4.492 4.340 -0.000 0.000 0.261 380 R C -1.759 174.425 176.300 -0.192 0.000 1.683 380 R CA -0.230 55.630 56.100 -0.401 0.000 1.095 380 R CB 0.153 29.823 30.300 -1.051 0.000 1.421 380 R HN -0.152 nan 8.270 nan 0.000 0.454 381 D N 2.405 122.760 120.400 -0.076 0.000 2.545 381 D HA 0.088 4.728 4.640 -0.000 0.000 0.227 381 D C -0.635 175.696 176.300 0.053 0.000 1.150 381 D CA 0.270 54.272 54.000 0.004 0.000 1.046 381 D CB 0.043 40.849 40.800 0.009 0.000 1.098 381 D HN 0.605 nan 8.370 nan 0.000 0.502 382 N N 2.730 121.484 118.700 0.091 0.000 2.538 382 N HA 0.043 4.783 4.740 -0.000 0.000 0.291 382 N C -0.266 175.377 175.510 0.221 0.000 1.323 382 N CA -0.642 52.525 53.050 0.194 0.000 0.934 382 N CB 0.565 39.240 38.487 0.314 0.000 1.255 382 N HN 0.424 nan 8.380 nan 0.000 0.509 383 D N -0.955 119.559 120.400 0.190 0.000 2.315 383 D HA 0.121 4.761 4.640 -0.000 0.000 0.275 383 D C 1.339 177.748 176.300 0.182 0.000 1.218 383 D CA -0.262 53.880 54.000 0.237 0.000 1.040 383 D CB 0.074 41.022 40.800 0.246 0.000 1.123 383 D HN -0.012 nan 8.370 nan 0.000 0.541 384 G N -2.834 106.085 108.800 0.199 0.000 2.945 384 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.225 384 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.225 384 G C -0.655 174.361 174.900 0.194 0.000 1.046 384 G CA -0.509 44.672 45.100 0.136 0.000 0.842 384 G HN 0.351 nan 8.290 nan 0.000 0.543 385 W N 3.040 124.352 121.300 0.020 0.000 2.510 385 W HA 0.444 5.104 4.660 -0.000 0.000 0.388 385 W C -0.447 176.074 176.519 0.003 0.000 1.092 385 W CA -1.607 55.741 57.345 0.005 0.000 1.562 385 W CB 0.007 29.466 29.460 -0.001 0.000 1.603 385 W HN -0.207 nan 8.180 nan 0.000 0.396 386 L N 6.900 128.286 121.223 0.271 0.000 2.407 386 L HA 0.194 4.534 4.340 -0.000 0.000 0.282 386 L C 0.318 177.206 176.870 0.030 0.000 1.110 386 L CA 0.823 55.726 54.840 0.104 0.000 0.863 386 L CB -0.205 41.906 42.059 0.086 0.000 1.207 386 L HN 0.450 nan 8.230 nan 0.000 0.454 387 T N 0.266 114.767 114.554 -0.088 0.000 3.097 387 T HA 0.090 4.440 4.350 -0.000 0.000 0.332 387 T C 0.641 175.257 174.700 -0.139 0.000 1.269 387 T CA -0.194 61.818 62.100 -0.147 0.000 1.076 387 T CB 1.435 70.103 68.868 -0.333 0.000 1.209 387 T HN 0.375 nan 8.240 nan 0.000 0.474 388 S N 1.970 117.614 115.700 -0.094 0.000 2.474 388 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 388 S C 0.612 175.155 174.600 -0.096 0.000 0.997 388 S CA 0.804 58.959 58.200 -0.074 0.000 0.949 388 S CB -0.587 62.584 63.200 -0.047 0.000 0.766 388 S HN 0.798 nan 8.310 nan 0.000 0.517 389 D N 1.859 122.176 120.400 -0.138 0.000 2.348 389 D HA 0.143 4.783 4.640 -0.000 0.000 0.259 389 D C -1.060 175.130 176.300 -0.183 0.000 1.296 389 D CA -1.937 51.972 54.000 -0.151 0.000 0.931 389 D CB 1.246 41.940 40.800 -0.177 0.000 1.067 389 D HN 0.193 nan 8.370 nan 0.000 0.503 390 P HA -0.110 nan 4.420 nan 0.000 0.223 390 P C 0.929 178.172 177.300 -0.095 0.000 1.151 390 P CA 0.586 63.626 63.100 -0.099 0.000 0.787 390 P CB 0.351 32.020 31.700 -0.052 0.000 0.788 391 R N 0.034 120.478 120.500 -0.095 0.000 2.189 391 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 391 R C 0.995 177.242 176.300 -0.088 0.000 1.074 391 R CA 0.704 56.767 56.100 -0.061 0.000 0.991 391 R CB -0.129 30.136 30.300 -0.059 0.000 0.883 391 R HN 0.210 nan 8.270 nan 0.000 0.457 392 K N 1.669 121.927 120.400 -0.237 0.000 2.404 392 K HA 0.234 4.554 4.320 -0.000 0.000 0.257 392 K C -0.818 175.366 176.600 -0.693 0.000 1.026 392 K CA -0.070 55.936 56.287 -0.468 0.000 0.951 392 K CB 1.466 33.552 32.500 -0.691 0.000 1.203 392 K HN 0.019 nan 8.250 nan 0.000 0.446 393 Q N 0.921 120.538 119.800 -0.305 0.000 2.340 393 Q HA 0.187 4.527 4.340 -0.000 0.000 0.276 393 Q C 0.155 176.276 176.000 0.201 0.000 1.048 393 Q CA -0.726 55.036 55.803 -0.068 0.000 0.832 393 Q CB 1.886 30.600 28.738 -0.040 0.000 1.373 393 Q HN 0.617 nan 8.270 nan 0.000 0.409 394 c N 0.481 119.271 118.600 0.315 0.000 2.421 394 c HA -0.099 4.471 4.570 -0.000 0.000 0.296 394 c C 2.204 175.948 174.090 -0.576 0.000 1.470 394 c CA 1.489 57.779 56.329 -0.065 0.000 1.779 394 c CB -0.747 41.660 42.510 -0.172 0.000 1.715 394 c HN 0.841 nan 8.230 nan 0.000 0.564 395 S N -0.297 115.278 115.700 -0.207 0.000 2.566 395 S HA 0.032 4.502 4.470 -0.000 0.000 0.234 395 S C 1.839 176.460 174.600 0.034 0.000 1.075 395 S CA 0.326 58.505 58.200 -0.034 0.000 0.926 395 S CB -0.150 63.177 63.200 0.211 0.000 0.811 395 S HN 0.561 nan 8.310 nan 0.000 0.518 396 K N 0.926 121.351 120.400 0.042 0.000 2.218 396 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 396 K C 0.409 176.912 176.600 -0.162 0.000 1.046 396 K CA 1.028 57.308 56.287 -0.012 0.000 0.933 396 K CB -0.020 32.490 32.500 0.018 0.000 0.728 396 K HN 0.612 nan 8.250 nan 0.000 0.454 397 E N -0.355 119.786 120.200 -0.098 0.000 2.281 397 E HA 0.103 4.453 4.350 -0.000 0.000 0.257 397 E C -0.326 176.219 176.600 -0.090 0.000 0.971 397 E CA -0.761 55.564 56.400 -0.124 0.000 0.839 397 E CB 0.954 30.727 29.700 0.122 0.000 1.238 397 E HN -0.027 nan 8.360 nan 0.000 0.412 398 D N -0.538 119.845 120.400 -0.029 0.000 2.978 398 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 398 D C 0.387 176.672 176.300 -0.025 0.000 1.093 398 D CA 1.591 55.574 54.000 -0.030 0.000 1.006 398 D CB -1.321 39.399 40.800 -0.134 0.000 1.116 398 D HN 0.925 nan 8.370 nan 0.000 0.419 399 G N 0.180 108.975 108.800 -0.009 0.000 2.296 399 G HA2 0.287 4.247 3.960 -0.000 0.000 0.263 399 G HA3 0.287 4.247 3.960 -0.000 0.000 0.263 399 G C 0.682 175.639 174.900 0.095 0.000 0.887 399 G CA 1.334 46.455 45.100 0.036 0.000 1.318 399 G HN 1.346 nan 8.290 nan 0.000 0.403 400 G N -0.772 108.126 108.800 0.163 0.000 2.340 400 G HA2 0.643 4.603 3.960 -0.000 0.000 0.282 400 G HA3 0.643 4.603 3.960 -0.000 0.000 0.282 400 G C 0.096 175.020 174.900 0.040 0.000 1.312 400 G CA 0.319 45.534 45.100 0.192 0.000 0.942 400 G HN 2.041 nan 8.290 nan 0.000 0.495 401 G N -1.066 107.493 108.800 -0.402 0.000 2.379 401 G HA2 0.640 4.600 3.960 -0.000 0.000 0.327 401 G HA3 0.640 4.600 3.960 -0.000 0.000 0.327 401 G C -0.858 173.229 174.900 -1.355 0.000 1.145 401 G CA -0.265 44.155 45.100 -1.134 0.000 0.905 401 G HN 1.049 nan 8.290 nan 0.000 0.466 402 W N 2.709 122.714 121.300 -2.158 0.000 3.161 402 W HA 0.260 4.920 4.660 -0.000 0.000 0.314 402 W C -1.252 174.231 176.519 -1.727 0.000 1.245 402 W CA -1.361 54.717 57.345 -2.112 0.000 1.191 402 W CB 1.216 29.477 29.460 -1.999 0.000 1.392 402 W HN 0.429 nan 8.180 nan 0.000 0.568 403 W N 4.675 125.177 121.300 -1.330 0.000 2.429 403 W HA 0.104 4.764 4.660 -0.000 0.000 0.431 403 W C -0.866 175.472 176.519 -0.302 0.000 1.038 403 W CA -0.001 56.977 57.345 -0.612 0.000 1.635 403 W CB -0.879 28.289 29.460 -0.487 0.000 1.721 403 W HN 0.086 nan 8.180 nan 0.000 0.366 404 Y N 2.483 122.854 120.300 0.118 0.000 2.350 404 Y HA 0.051 4.601 4.550 -0.000 0.000 0.340 404 Y C 0.642 176.675 175.900 0.223 0.000 1.006 404 Y CA -0.869 57.368 58.100 0.230 0.000 1.166 404 Y CB 0.500 39.053 38.460 0.156 0.000 1.168 404 Y HN 0.246 nan 8.280 nan 0.000 0.502 405 N N 2.688 121.638 118.700 0.416 0.000 2.569 405 N HA 0.225 4.964 4.740 -0.000 0.000 0.254 405 N C -0.224 175.353 175.510 0.112 0.000 1.004 405 N CA -0.904 52.268 53.050 0.204 0.000 0.904 405 N CB 0.490 39.045 38.487 0.114 0.000 1.165 405 N HN 0.508 nan 8.380 nan 0.000 0.513 406 R N 3.366 123.911 120.500 0.074 0.000 3.211 406 R HA -0.292 4.048 4.340 -0.000 0.000 0.240 406 R C -0.170 176.027 176.300 -0.171 0.000 0.915 406 R CA 1.274 57.317 56.100 -0.094 0.000 0.621 406 R CB -2.289 27.932 30.300 -0.132 0.000 1.008 406 R HN 0.893 nan 8.270 nan 0.000 0.471 407 c N -4.043 114.545 118.600 -0.020 0.000 0.222 407 c HA -0.228 4.342 4.570 -0.000 0.000 0.019 407 c C 0.039 174.364 174.090 0.391 0.000 0.181 407 c CA 0.624 57.002 56.329 0.082 0.000 0.502 407 c CB -1.189 41.244 42.510 -0.128 0.000 3.212 407 c HN 1.027 nan 8.230 nan 0.000 1.118 408 H N -0.088 119.068 119.070 0.143 0.000 3.068 408 H HA 0.604 5.160 4.556 -0.000 0.000 0.342 408 H C -0.309 175.102 175.328 0.138 0.000 1.284 408 H CA -0.053 56.204 56.048 0.348 0.000 1.181 408 H CB 1.235 31.289 29.762 0.487 0.000 1.898 408 H HN 1.282 nan 8.280 nan 0.000 0.540 409 A N 1.303 124.281 122.820 0.263 0.000 2.303 409 A HA 0.680 5.000 4.320 -0.000 0.000 0.217 409 A C 0.583 178.197 177.584 0.049 0.000 1.205 409 A CA 0.518 52.559 52.037 0.006 0.000 0.875 409 A CB 0.126 19.042 19.000 -0.139 0.000 0.910 409 A HN 1.123 nan 8.150 nan 0.000 0.501 410 A N -0.449 122.603 122.820 0.386 0.000 2.566 410 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 410 A C -1.011 176.605 177.584 0.053 0.000 1.059 410 A CA -0.450 51.704 52.037 0.196 0.000 0.691 410 A CB 0.734 19.749 19.000 0.025 0.000 1.282 410 A HN 0.106 nan 8.150 nan 0.000 0.401 411 N N 1.273 119.835 118.700 -0.229 0.000 2.646 411 N HA 0.395 5.135 4.740 -0.000 0.000 0.296 411 N C -3.131 171.895 175.510 -0.806 0.000 1.886 411 N CA -1.262 51.300 53.050 -0.814 0.000 0.855 411 N CB 1.226 39.224 38.487 -0.814 0.000 1.336 411 N HN 0.319 nan 8.380 nan 0.000 0.496 412 P HA 0.224 nan 4.420 nan 0.000 0.271 412 P C -0.148 176.691 177.300 -0.770 0.000 1.238 412 P CA 0.276 62.995 63.100 -0.636 0.000 0.794 412 P CB 0.426 31.843 31.700 -0.472 0.000 0.959 413 N N -2.724 115.616 118.700 -0.601 0.000 2.878 413 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 413 N C 0.867 176.210 175.510 -0.279 0.000 1.021 413 N CA 1.407 54.150 53.050 -0.511 0.000 0.873 413 N CB -2.065 36.228 38.487 -0.323 0.000 1.128 413 N HN 0.573 nan 8.380 nan 0.000 0.571 414 G N -0.161 108.460 108.800 -0.298 0.000 2.597 414 G HA2 0.223 4.183 3.960 -0.000 0.000 0.194 414 G HA3 0.223 4.183 3.960 -0.000 0.000 0.194 414 G C 0.101 174.993 174.900 -0.013 0.000 1.625 414 G CA -0.127 44.885 45.100 -0.147 0.000 1.050 414 G HN 0.129 nan 8.290 nan 0.000 0.531 415 R N -0.852 119.672 120.500 0.040 0.000 2.393 415 R HA 0.195 4.535 4.340 -0.000 0.000 0.310 415 R C -1.347 174.943 176.300 -0.016 0.000 0.968 415 R CA -0.700 55.420 56.100 0.034 0.000 0.867 415 R CB 1.600 31.906 30.300 0.010 0.000 1.124 415 R HN 0.481 nan 8.270 nan 0.000 0.450 416 Y N 2.916 123.166 120.300 -0.083 0.000 2.650 416 Y HA -0.029 4.521 4.550 -0.000 0.000 0.342 416 Y C -0.796 175.018 175.900 -0.144 0.000 1.110 416 Y CA 0.319 58.394 58.100 -0.041 0.000 1.438 416 Y CB 0.011 38.508 38.460 0.062 0.000 1.181 416 Y HN 0.381 nan 8.280 nan 0.000 0.526 417 Y N 5.643 125.585 120.300 -0.597 0.000 2.342 417 Y HA 0.132 4.682 4.550 -0.000 0.000 0.338 417 Y C -0.227 175.355 175.900 -0.531 0.000 0.965 417 Y CA -0.868 56.963 58.100 -0.448 0.000 1.159 417 Y CB 0.603 38.739 38.460 -0.540 0.000 1.157 417 Y HN 0.629 nan 8.280 nan 0.000 0.486 418 W N 4.838 125.959 121.300 -0.299 0.000 2.419 418 W HA 0.370 5.030 4.660 -0.000 0.000 0.312 418 W C 0.637 176.690 176.519 -0.777 0.000 1.323 418 W CA 0.891 58.048 57.345 -0.312 0.000 1.293 418 W CB 0.779 30.226 29.460 -0.022 0.000 1.324 418 W HN 0.876 nan 8.180 nan 0.000 0.512 419 G N 3.105 110.596 108.800 -2.183 0.000 2.232 419 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.226 419 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.226 419 G C 0.846 174.469 174.900 -2.128 0.000 0.996 419 G CA 0.454 44.491 45.100 -1.772 0.000 0.626 419 G HN 1.644 nan 8.290 nan 0.000 0.509 420 G N -0.186 107.455 108.800 -1.931 0.000 5.064 420 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.277 420 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.277 420 G C 0.364 174.831 174.900 -0.722 0.000 1.580 420 G CA 0.714 45.089 45.100 -1.208 0.000 1.109 420 G HN 1.344 nan 8.290 nan 0.000 0.695 421 Q N 1.623 120.983 119.800 -0.733 0.000 2.310 421 Q HA 0.440 4.780 4.340 -0.000 0.000 0.315 421 Q C -0.054 175.946 176.000 -0.001 0.000 1.081 421 Q CA 1.317 56.950 55.803 -0.283 0.000 0.981 421 Q CB 0.558 29.133 28.738 -0.272 0.000 1.184 421 Q HN 1.201 nan 8.270 nan 0.000 0.389 422 Y N -2.549 117.655 120.300 -0.158 0.000 2.713 422 Y HA 0.653 5.203 4.550 -0.000 0.000 0.335 422 Y C -1.210 174.711 175.900 0.034 0.000 1.222 422 Y CA -1.542 56.478 58.100 -0.133 0.000 1.061 422 Y CB 0.674 38.883 38.460 -0.419 0.000 1.314 422 Y HN 0.515 nan 8.280 nan 0.000 0.453 423 T N -1.287 113.071 114.554 -0.327 0.000 2.956 423 T HA 0.249 4.599 4.350 -0.000 0.000 0.312 423 T C 0.525 174.884 174.700 -0.569 0.000 1.151 423 T CA -0.438 61.305 62.100 -0.594 0.000 1.024 423 T CB 1.038 69.540 68.868 -0.610 0.000 1.140 423 T HN 1.470 nan 8.240 nan 0.000 0.473 424 W N 2.855 123.669 121.300 -0.810 0.000 2.231 424 W HA -0.329 4.331 4.660 -0.000 0.000 0.315 424 W C 0.154 176.616 176.519 -0.095 0.000 1.283 424 W CA 2.252 59.438 57.345 -0.264 0.000 1.303 424 W CB -1.685 27.541 29.460 -0.390 0.000 1.124 424 W HN 0.768 nan 8.180 nan 0.000 0.516 425 D N 0.001 119.621 120.400 -1.300 0.000 2.355 425 D HA -0.016 4.624 4.640 -0.000 0.000 0.253 425 D C 1.579 177.620 176.300 -0.432 0.000 1.187 425 D CA 0.827 54.160 54.000 -1.112 0.000 0.900 425 D CB -0.819 39.081 40.800 -1.500 0.000 0.915 425 D HN 0.341 nan 8.370 nan 0.000 0.516 426 M N -0.514 118.977 119.600 -0.182 0.000 2.429 426 M HA 0.278 4.758 4.480 -0.000 0.000 0.230 426 M C 0.962 177.380 176.300 0.197 0.000 1.469 426 M CA -0.139 55.180 55.300 0.032 0.000 1.097 426 M CB 0.316 32.990 32.600 0.122 0.000 1.490 426 M HN 0.004 nan 8.290 nan 0.000 0.556 427 A N 1.604 124.602 122.820 0.296 0.000 2.520 427 A HA -0.001 4.319 4.320 -0.000 0.000 0.235 427 A C 1.165 178.925 177.584 0.293 0.000 1.065 427 A CA 0.323 52.594 52.037 0.389 0.000 0.764 427 A CB 0.159 19.425 19.000 0.443 0.000 1.002 427 A HN 0.452 nan 8.150 nan 0.000 0.502 428 K N 0.214 120.784 120.400 0.284 0.000 2.103 428 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 428 K C 0.632 177.485 176.600 0.421 0.000 1.048 428 K CA 2.021 58.481 56.287 0.288 0.000 0.930 428 K CB -0.179 32.467 32.500 0.244 0.000 0.716 428 K HN 0.901 nan 8.250 nan 0.000 0.444 429 H N -2.009 117.158 119.070 0.161 0.000 2.510 429 H HA 0.143 4.699 4.556 -0.000 0.000 0.266 429 H C 0.803 176.257 175.328 0.211 0.000 1.146 429 H CA -0.114 56.029 56.048 0.157 0.000 0.993 429 H CB 1.187 31.030 29.762 0.134 0.000 1.727 429 H HN 0.535 nan 8.280 nan 0.000 0.590 430 G N 1.717 110.737 108.800 0.366 0.000 2.623 430 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.241 430 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.241 430 G C 1.107 176.298 174.900 0.485 0.000 1.114 430 G CA 1.093 46.447 45.100 0.424 0.000 0.682 430 G HN 0.544 nan 8.290 nan 0.000 0.524 431 T N 0.482 115.263 114.554 0.380 0.000 2.716 431 T HA 0.328 4.678 4.350 -0.000 0.000 0.335 431 T C 0.419 175.267 174.700 0.247 0.000 1.081 431 T CA 0.849 63.129 62.100 0.301 0.000 1.073 431 T CB 0.660 69.661 68.868 0.222 0.000 0.993 431 T HN 0.772 nan 8.240 nan 0.000 0.547 432 D N 0.541 120.923 120.400 -0.031 0.000 2.631 432 D HA 0.166 4.806 4.640 -0.000 0.000 0.227 432 D C -0.421 175.920 176.300 0.069 0.000 1.146 432 D CA -0.753 53.023 54.000 -0.373 0.000 1.009 432 D CB -0.409 39.835 40.800 -0.927 0.000 1.057 432 D HN 0.675 nan 8.370 nan 0.000 0.509 433 D N 0.019 120.535 120.400 0.193 0.000 2.225 433 D HA 0.525 5.165 4.640 -0.000 0.000 0.248 433 D C 0.678 177.090 176.300 0.187 0.000 1.096 433 D CA -0.644 53.452 54.000 0.159 0.000 0.863 433 D CB 1.507 42.416 40.800 0.182 0.000 1.156 433 D HN 0.448 nan 8.370 nan 0.000 0.450 434 G N 0.069 108.884 108.800 0.026 0.000 2.317 434 G HA2 0.040 4.000 3.960 -0.000 0.000 0.445 434 G HA3 0.040 4.000 3.960 -0.000 0.000 0.445 434 G C -0.417 174.407 174.900 -0.127 0.000 1.486 434 G CA -0.624 44.483 45.100 0.011 0.000 0.991 434 G HN 0.546 nan 8.290 nan 0.000 0.660 435 V N 0.605 120.448 119.914 -0.118 0.000 2.188 435 V HA 0.171 4.291 4.120 -0.000 0.000 0.222 435 V C 1.499 177.567 176.094 -0.043 0.000 1.613 435 V CA 0.961 63.183 62.300 -0.130 0.000 1.588 435 V CB -1.447 30.328 31.823 -0.081 0.000 1.521 435 V HN 1.564 nan 8.190 nan 0.000 0.487 436 V N -0.538 119.351 119.914 -0.040 0.000 2.472 436 V HA 0.581 4.700 4.120 -0.000 0.000 0.290 436 V C -0.505 175.721 176.094 0.220 0.000 1.037 436 V CA -0.911 61.443 62.300 0.091 0.000 0.908 436 V CB 1.956 33.826 31.823 0.079 0.000 0.985 436 V HN 0.679 nan 8.190 nan 0.000 0.454 437 W N 6.851 128.190 121.300 0.065 0.000 2.391 437 W HA 0.414 5.074 4.660 -0.000 0.000 0.312 437 W C 0.307 176.901 176.519 0.124 0.000 1.003 437 W CA -0.865 56.549 57.345 0.115 0.000 1.375 437 W CB 2.167 31.717 29.460 0.149 0.000 1.253 437 W HN 0.744 nan 8.180 nan 0.000 0.416 438 M N 3.018 122.593 119.600 -0.041 0.000 2.086 438 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 438 M C 1.621 177.876 176.300 -0.074 0.000 1.067 438 M CA 1.782 57.039 55.300 -0.071 0.000 1.116 438 M CB -0.386 32.138 32.600 -0.126 0.000 1.348 438 M HN 0.422 nan 8.290 nan 0.000 0.407 439 N N -1.203 117.370 118.700 -0.212 0.000 2.588 439 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 439 N C 1.142 176.769 175.510 0.195 0.000 1.094 439 N CA 1.083 54.090 53.050 -0.072 0.000 0.921 439 N CB 0.034 38.418 38.487 -0.171 0.000 0.959 439 N HN 0.494 nan 8.380 nan 0.000 0.448 440 W N 0.325 121.683 121.300 0.097 0.000 2.942 440 W HA 0.248 4.908 4.660 -0.000 0.000 0.260 440 W C 1.126 177.661 176.519 0.025 0.000 1.101 440 W CA 0.310 57.747 57.345 0.153 0.000 1.436 440 W CB 0.578 30.234 29.460 0.326 0.000 0.883 440 W HN -0.302 nan 8.180 nan 0.000 0.646 441 K N 0.155 120.534 120.400 -0.034 0.000 2.521 441 K HA 0.361 4.681 4.320 -0.000 0.000 0.213 441 K C 0.401 176.961 176.600 -0.066 0.000 1.223 441 K CA 0.764 56.871 56.287 -0.300 0.000 1.013 441 K CB 0.693 32.829 32.500 -0.607 0.000 1.017 441 K HN 0.035 nan 8.250 nan 0.000 0.591 442 G N 1.316 110.113 108.800 -0.005 0.000 2.728 442 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 442 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 442 G C 0.595 175.476 174.900 -0.032 0.000 1.337 442 G CA 0.010 45.110 45.100 0.001 0.000 0.861 442 G HN -0.031 nan 8.290 nan 0.000 0.597 443 S N -0.069 115.514 115.700 -0.194 0.000 2.462 443 S HA -0.193 4.277 4.470 -0.000 0.000 0.251 443 S C 0.860 174.903 174.600 -0.929 0.000 1.018 443 S CA 2.610 60.464 58.200 -0.577 0.000 0.988 443 S CB -0.196 62.520 63.200 -0.805 0.000 0.766 443 S HN 0.575 nan 8.310 nan 0.000 0.504 444 W N 0.270 121.643 121.300 0.122 0.000 1.689 444 W HA 0.542 5.202 4.660 -0.000 0.000 0.294 444 W C -0.591 176.130 176.519 0.337 0.000 0.824 444 W CA -0.678 56.709 57.345 0.070 0.000 2.398 444 W CB 0.294 29.648 29.460 -0.176 0.000 2.375 444 W HN 0.036 nan 8.180 nan 0.000 0.478 445 Y N 0.989 121.509 120.300 0.367 0.000 2.283 445 Y HA 0.377 4.926 4.550 -0.000 0.000 0.329 445 Y C -0.458 175.451 175.900 0.015 0.000 1.181 445 Y CA -1.309 56.881 58.100 0.151 0.000 1.283 445 Y CB 0.416 38.916 38.460 0.067 0.000 1.186 445 Y HN -0.124 nan 8.280 nan 0.000 0.436 446 S N 4.618 120.345 115.700 0.045 0.000 2.669 446 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 446 S C -0.071 174.747 174.600 0.363 0.000 1.225 446 S CA -0.290 57.904 58.200 -0.010 0.000 0.991 446 S CB 0.643 63.649 63.200 -0.323 0.000 0.987 446 S HN 0.722 nan 8.310 nan 0.000 0.552 447 M N 0.722 120.531 119.600 0.349 0.000 2.861 447 M HA 0.509 4.989 4.480 -0.000 0.000 0.294 447 M C 0.888 177.346 176.300 0.263 0.000 1.185 447 M CA -0.768 54.861 55.300 0.549 0.000 0.809 447 M CB 1.015 33.788 32.600 0.288 0.000 1.722 447 M HN 0.603 nan 8.290 nan 0.000 0.496 448 R N 0.691 120.935 120.500 -0.428 0.000 2.064 448 R HA 0.218 4.558 4.340 -0.000 0.000 0.221 448 R C -0.419 175.698 176.300 -0.305 0.000 1.136 448 R CA 1.513 57.064 56.100 -0.915 0.000 0.980 448 R CB 0.416 29.928 30.300 -1.314 0.000 0.876 448 R HN 0.416 nan 8.270 nan 0.000 0.437 449 K N -0.355 119.907 120.400 -0.231 0.000 2.443 449 K HA 0.343 4.663 4.320 -0.000 0.000 0.252 449 K C -1.523 174.996 176.600 -0.134 0.000 0.933 449 K CA -0.702 55.492 56.287 -0.154 0.000 0.792 449 K CB 2.286 34.678 32.500 -0.180 0.000 1.185 449 K HN -0.076 nan 8.250 nan 0.000 0.425 450 M N 2.596 122.119 119.600 -0.128 0.000 2.031 450 M HA 0.236 4.716 4.480 -0.000 0.000 0.273 450 M C -1.304 174.901 176.300 -0.159 0.000 0.904 450 M CA -0.145 55.060 55.300 -0.158 0.000 0.963 450 M CB 1.126 33.639 32.600 -0.145 0.000 1.707 450 M HN 0.558 nan 8.290 nan 0.000 0.427 451 S N 3.681 119.276 115.700 -0.175 0.000 2.767 451 S HA 0.940 5.410 4.470 -0.000 0.000 0.300 451 S C -0.367 174.144 174.600 -0.149 0.000 1.123 451 S CA -0.958 57.153 58.200 -0.150 0.000 0.992 451 S CB 1.612 64.718 63.200 -0.156 0.000 1.138 451 S HN 0.735 nan 8.310 nan 0.000 0.550 452 M N 1.688 121.217 119.600 -0.118 0.000 2.213 452 M HA 0.319 4.799 4.480 -0.000 0.000 0.243 452 M C -1.451 174.791 176.300 -0.097 0.000 0.979 452 M CA -0.442 54.791 55.300 -0.112 0.000 1.037 452 M CB 1.983 34.584 32.600 0.003 0.000 2.200 452 M HN 0.671 nan 8.290 nan 0.000 0.465 453 K N 3.145 123.449 120.400 -0.161 0.000 2.244 453 K HA 0.778 5.098 4.320 -0.000 0.000 0.260 453 K C -0.823 175.809 176.600 0.053 0.000 0.951 453 K CA -0.716 55.550 56.287 -0.036 0.000 0.826 453 K CB 2.078 34.539 32.500 -0.064 0.000 1.108 453 K HN 0.574 nan 8.250 nan 0.000 0.433 454 I N -1.267 119.481 120.570 0.297 0.000 3.474 454 I HA 0.699 4.869 4.170 -0.000 0.000 0.294 454 I C -0.195 176.272 176.117 0.583 0.000 1.185 454 I CA -1.000 60.558 61.300 0.431 0.000 1.003 454 I CB 1.004 39.206 38.000 0.337 0.000 1.327 454 I HN 0.846 nan 8.210 nan 0.000 0.541 455 R N 0.197 120.929 120.500 0.386 0.000 2.741 455 R HA 0.469 4.809 4.340 -0.000 0.000 0.276 455 R C -2.773 173.598 176.300 0.119 0.000 1.028 455 R CA -1.056 55.110 56.100 0.109 0.000 0.865 455 R CB 1.857 31.982 30.300 -0.292 0.000 1.268 455 R HN 0.564 nan 8.270 nan 0.000 0.475 456 P HA 0.173 nan 4.420 nan 0.000 0.322 456 P C -0.067 177.331 177.300 0.163 0.000 1.414 456 P CA 0.229 63.382 63.100 0.088 0.000 0.876 456 P CB 0.037 31.769 31.700 0.052 0.000 2.176 457 F N 0.000 119.946 119.950 -0.007 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 58.001 58.000 0.001 0.000 1.383 457 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574