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 1kid_1_A DATA FIRST_RESID 184 DATA SEQUENCE GLVPRGSEGM QFDRGYLSPY FINKPETGAV ELESPFILLA DKKISNIREM DATA SEQUENCE LPVLEAVAKA GKPLLIIAED VEGEALATLV VNTMRGIVKV AAVKAPGFGD DATA SEQUENCE RRKAMLQDIA TLTGGTVISE EIGMELEKAT LEDLGQAKRV VINKDTTTII DATA SEQUENCE DGVGEEAAIQ GRVAQIRQQI EEATSDYDRE KLQERVAKLA GGV 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 184 G HA2 0.000 nan 3.960 nan 0.000 0.244 184 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 184 G C 0.000 174.900 174.900 0.001 0.000 0.946 184 G CA 0.000 45.101 45.100 0.001 0.000 0.502 185 L N 1.637 122.860 121.223 0.001 0.000 2.490 185 L HA 0.211 4.551 4.340 0.000 0.000 0.274 185 L C 0.553 177.424 176.870 0.000 0.000 1.201 185 L CA -0.142 54.698 54.840 0.000 0.000 0.869 185 L CB 1.271 43.330 42.059 0.000 0.000 1.123 185 L HN -0.119 nan 8.230 nan 0.000 0.484 186 V N 5.634 125.548 119.914 -0.000 0.000 2.408 186 V HA 0.132 4.252 4.120 0.000 0.000 0.267 186 V C -0.886 175.207 176.094 -0.001 0.000 1.047 186 V CA -0.821 61.479 62.300 -0.000 0.000 0.937 186 V CB 0.934 32.757 31.823 -0.000 0.000 0.999 186 V HN 0.756 nan 8.190 nan 0.000 0.472 187 P HA 0.189 nan 4.420 nan 0.000 0.255 187 P C 0.252 177.552 177.300 -0.001 0.000 1.301 187 P CA 0.132 63.232 63.100 -0.001 0.000 0.817 187 P CB 0.636 32.335 31.700 -0.001 0.000 1.259 188 R N -1.592 118.907 120.500 -0.001 0.000 2.764 188 R HA 0.571 4.911 4.340 0.000 0.000 0.270 188 R C 0.466 176.765 176.300 -0.002 0.000 1.014 188 R CA -0.647 55.452 56.100 -0.002 0.000 0.904 188 R CB 1.314 31.613 30.300 -0.002 0.000 1.236 188 R HN -0.053 nan 8.270 nan 0.000 0.466 189 G N 0.000 108.799 108.800 -0.002 0.000 2.486 189 G HA2 0.110 4.070 3.960 0.000 0.000 0.272 189 G HA3 0.110 4.070 3.960 0.000 0.000 0.272 189 G C -0.587 174.312 174.900 -0.002 0.000 1.426 189 G CA -0.383 44.716 45.100 -0.002 0.000 1.058 189 G HN 0.409 nan 8.290 nan 0.000 0.531 190 S N -0.018 115.681 115.700 -0.002 0.000 2.528 190 S HA 0.237 4.707 4.470 0.000 0.000 0.277 190 S C 0.729 175.327 174.600 -0.003 0.000 1.297 190 S CA -0.009 58.191 58.200 -0.001 0.000 1.052 190 S CB 0.948 64.148 63.200 -0.000 0.000 0.917 190 S HN 0.688 nan 8.310 nan 0.000 0.492 191 E N 1.293 121.491 120.200 -0.004 0.000 2.758 191 E HA 0.490 4.841 4.350 0.000 0.000 0.215 191 E C 0.432 177.027 176.600 -0.008 0.000 0.985 191 E CA -0.674 55.722 56.400 -0.007 0.000 1.102 191 E CB 0.231 29.926 29.700 -0.008 0.000 1.042 191 E HN 0.729 nan 8.360 nan 0.000 0.480 192 G N 1.763 110.561 108.800 -0.004 0.000 2.576 192 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 192 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 192 G C -0.828 174.076 174.900 0.007 0.000 1.242 192 G CA -0.522 44.578 45.100 -0.001 0.000 0.819 192 G HN 0.222 nan 8.290 nan 0.000 0.655 193 M N 1.550 121.165 119.600 0.024 0.000 2.146 193 M HA 0.557 5.037 4.480 0.000 0.000 0.352 193 M C 0.178 176.509 176.300 0.052 0.000 1.343 193 M CA -0.249 55.083 55.300 0.053 0.000 1.115 193 M CB 0.744 33.393 32.600 0.083 0.000 1.657 193 M HN 0.705 nan 8.290 nan 0.000 0.471 194 Q N 5.448 125.274 119.800 0.043 0.000 2.309 194 Q HA 0.650 4.990 4.340 0.000 0.000 0.264 194 Q C -1.907 174.143 176.000 0.082 0.000 1.008 194 Q CA -0.776 55.015 55.803 -0.021 0.000 0.853 194 Q CB 1.633 30.345 28.738 -0.044 0.000 1.314 194 Q HN 0.736 nan 8.270 nan 0.000 0.448 195 F N 0.367 120.300 119.950 -0.028 0.000 2.613 195 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 195 F C -0.356 175.422 175.800 -0.037 0.000 1.075 195 F CA -1.295 56.683 58.000 -0.037 0.000 0.945 195 F CB 0.827 39.799 39.000 -0.047 0.000 1.310 195 F HN 0.482 nan 8.300 nan 0.000 0.467 196 D N 0.824 121.340 120.400 0.193 0.000 3.038 196 D HA 0.166 4.806 4.640 0.000 0.000 0.243 196 D C -0.360 175.993 176.300 0.088 0.000 1.245 196 D CA -0.112 53.933 54.000 0.075 0.000 0.871 196 D CB -0.297 40.546 40.800 0.071 0.000 1.089 196 D HN 0.343 nan 8.370 nan 0.000 0.464 197 R N -0.099 120.459 120.500 0.096 0.000 2.628 197 R HA 0.695 5.035 4.340 0.000 0.000 0.288 197 R C 0.268 176.532 176.300 -0.060 0.000 0.980 197 R CA -0.730 55.423 56.100 0.088 0.000 0.891 197 R CB 2.151 32.598 30.300 0.245 0.000 1.188 197 R HN 0.234 nan 8.270 nan 0.000 0.450 198 G N 0.902 109.646 108.800 -0.094 0.000 2.971 198 G HA2 0.438 4.398 3.960 0.000 0.000 0.235 198 G HA3 0.438 4.398 3.960 0.000 0.000 0.235 198 G C -0.787 174.061 174.900 -0.087 0.000 1.351 198 G CA -0.552 44.431 45.100 -0.195 0.000 1.039 198 G HN 0.444 nan 8.290 nan 0.000 0.563 199 Y N -0.968 119.374 120.300 0.071 0.000 2.578 199 Y HA 0.406 4.956 4.550 0.000 0.000 0.339 199 Y C 1.080 177.082 175.900 0.169 0.000 1.231 199 Y CA -0.941 57.259 58.100 0.167 0.000 1.461 199 Y CB 0.484 39.075 38.460 0.218 0.000 1.323 199 Y HN 0.162 nan 8.280 nan 0.000 0.590 200 L N 1.549 123.076 121.223 0.507 0.000 2.567 200 L HA 0.185 4.525 4.340 0.000 0.000 0.225 200 L C 0.579 177.592 176.870 0.238 0.000 1.119 200 L CA 0.508 55.551 54.840 0.340 0.000 0.871 200 L CB 0.097 42.346 42.059 0.316 0.000 1.036 200 L HN 0.775 nan 8.230 nan 0.000 0.459 201 S N -1.395 114.391 115.700 0.145 0.000 2.546 201 S HA 0.397 4.867 4.470 0.000 0.000 0.272 201 S C -2.305 172.024 174.600 -0.451 0.000 1.140 201 S CA -1.003 57.030 58.200 -0.278 0.000 0.920 201 S CB 1.774 64.507 63.200 -0.779 0.000 1.083 201 S HN -0.248 nan 8.310 nan 0.000 0.476 202 P HA 0.049 nan 4.420 nan 0.000 0.230 202 P C 0.302 177.154 177.300 -0.748 0.000 1.158 202 P CA 0.717 63.319 63.100 -0.830 0.000 0.769 202 P CB -0.118 31.223 31.700 -0.598 0.000 0.807 203 Y N -2.489 117.533 120.300 -0.463 0.000 2.616 203 Y HA 0.011 4.561 4.550 0.000 0.000 0.296 203 Y C 1.557 177.303 175.900 -0.256 0.000 1.154 203 Y CA 0.508 58.400 58.100 -0.347 0.000 1.325 203 Y CB -1.020 37.251 38.460 -0.315 0.000 1.007 203 Y HN -0.075 nan 8.280 nan 0.000 0.542 204 F N -0.395 119.507 119.950 -0.081 0.000 2.710 204 F HA 0.098 4.625 4.527 0.000 0.000 0.298 204 F C 0.989 176.722 175.800 -0.113 0.000 1.137 204 F CA -0.806 57.157 58.000 -0.062 0.000 1.444 204 F CB -0.826 38.154 39.000 -0.033 0.000 1.111 204 F HN -0.153 nan 8.300 nan 0.000 0.580 205 I N 2.427 122.944 120.570 -0.089 0.000 2.683 205 I HA -0.143 4.027 4.170 0.000 0.000 0.286 205 I C 0.881 176.996 176.117 -0.004 0.000 1.175 205 I CA 0.394 61.640 61.300 -0.089 0.000 1.429 205 I CB 0.367 38.248 38.000 -0.198 0.000 1.371 205 I HN 0.157 nan 8.210 nan 0.000 0.569 206 N N 4.811 123.522 118.700 0.018 0.000 2.170 206 N HA 0.063 4.803 4.740 0.000 0.000 0.222 206 N C -0.401 175.117 175.510 0.014 0.000 1.218 206 N CA -0.208 52.856 53.050 0.024 0.000 0.889 206 N CB 0.572 39.079 38.487 0.034 0.000 1.083 206 N HN 0.284 nan 8.380 nan 0.000 0.520 207 K N 1.620 122.026 120.400 0.010 0.000 2.624 207 K HA 0.315 4.636 4.320 0.000 0.000 0.200 207 K C -2.057 174.546 176.600 0.005 0.000 1.036 207 K CA -1.492 54.801 56.287 0.010 0.000 1.029 207 K CB 2.480 34.988 32.500 0.014 0.000 1.317 207 K HN -0.005 nan 8.250 nan 0.000 0.555 208 P HA -0.142 nan 4.420 nan 0.000 0.218 208 P C 0.707 178.006 177.300 -0.002 0.000 1.149 208 P CA 1.138 64.234 63.100 -0.007 0.000 0.817 208 P CB 0.548 32.245 31.700 -0.006 0.000 0.785 209 E N -0.392 119.810 120.200 0.002 0.000 2.204 209 E HA -0.097 4.253 4.350 0.000 0.000 0.195 209 E C 1.568 178.172 176.600 0.007 0.000 0.990 209 E CA 1.781 58.183 56.400 0.004 0.000 0.821 209 E CB -0.278 29.424 29.700 0.004 0.000 0.750 209 E HN 0.429 nan 8.360 nan 0.000 0.477 210 T N -4.324 110.237 114.554 0.012 0.000 3.044 210 T HA 0.303 4.653 4.350 0.000 0.000 0.260 210 T C 1.327 176.047 174.700 0.032 0.000 1.019 210 T CA 0.223 62.334 62.100 0.018 0.000 0.921 210 T CB 0.958 69.836 68.868 0.016 0.000 1.053 210 T HN 0.174 nan 8.240 nan 0.000 0.533 211 G N 1.260 110.078 108.800 0.031 0.000 2.198 211 G HA2 0.082 4.042 3.960 0.000 0.000 0.257 211 G HA3 0.082 4.042 3.960 0.000 0.000 0.257 211 G C 0.171 175.138 174.900 0.111 0.000 1.042 211 G CA 0.002 45.136 45.100 0.056 0.000 0.791 211 G HN 1.221 nan 8.290 nan 0.000 0.502 212 A N -1.244 121.620 122.820 0.073 0.000 2.350 212 A HA 0.923 5.243 4.320 0.000 0.000 0.318 212 A C -0.103 177.526 177.584 0.075 0.000 1.132 212 A CA -0.298 51.798 52.037 0.098 0.000 0.811 212 A CB 2.026 21.060 19.000 0.056 0.000 1.313 212 A HN 1.213 nan 8.150 nan 0.000 0.454 213 V N 1.209 121.184 119.914 0.102 0.000 2.370 213 V HA 0.411 4.531 4.120 0.000 0.000 0.283 213 V C -0.318 175.799 176.094 0.040 0.000 1.023 213 V CA -0.319 62.026 62.300 0.074 0.000 0.857 213 V CB 0.971 32.856 31.823 0.104 0.000 0.985 213 V HN 0.894 nan 8.190 nan 0.000 0.443 214 E N 5.176 125.390 120.200 0.023 0.000 2.185 214 E HA 0.597 4.947 4.350 0.000 0.000 0.261 214 E C -1.369 175.231 176.600 0.000 0.000 0.879 214 E CA -0.500 55.904 56.400 0.007 0.000 0.756 214 E CB 2.145 31.847 29.700 0.005 0.000 1.152 214 E HN 0.557 nan 8.360 nan 0.000 0.416 215 L N 2.887 124.105 121.223 -0.009 0.000 2.341 215 L HA 0.407 4.747 4.340 0.000 0.000 0.278 215 L C -0.029 176.826 176.870 -0.026 0.000 1.005 215 L CA -0.978 53.852 54.840 -0.017 0.000 0.818 215 L CB 1.452 43.498 42.059 -0.022 0.000 1.259 215 L HN 0.317 nan 8.230 nan 0.000 0.418 216 E N 1.718 121.900 120.200 -0.031 0.000 2.174 216 E HA 0.231 4.581 4.350 0.000 0.000 0.282 216 E C 0.016 176.577 176.600 -0.066 0.000 0.992 216 E CA -0.351 56.025 56.400 -0.041 0.000 0.803 216 E CB 1.631 31.310 29.700 -0.035 0.000 1.090 216 E HN 0.594 nan 8.360 nan 0.000 0.396 217 S N 1.852 117.505 115.700 -0.078 0.000 3.550 217 S HA -0.127 4.344 4.470 0.000 0.000 0.372 217 S C -2.119 172.372 174.600 -0.181 0.000 0.966 217 S CA 0.364 58.490 58.200 -0.123 0.000 1.229 217 S CB -1.325 61.793 63.200 -0.137 0.000 0.917 217 S HN 0.440 nan 8.310 nan 0.000 0.496 218 P HA 0.444 nan 4.420 nan 0.000 0.276 218 P C 0.091 177.309 177.300 -0.138 0.000 1.244 218 P CA -0.597 62.436 63.100 -0.112 0.000 0.801 218 P CB 0.486 32.168 31.700 -0.031 0.000 1.006 219 F N 0.796 120.740 119.950 -0.011 0.000 2.406 219 F HA 0.334 4.861 4.527 0.000 0.000 0.327 219 F C 1.038 176.831 175.800 -0.011 0.000 1.153 219 F CA 0.114 58.108 58.000 -0.010 0.000 1.218 219 F CB 0.253 39.246 39.000 -0.011 0.000 1.215 219 F HN 0.069 nan 8.300 nan 0.000 0.570 220 I N 3.750 124.457 120.570 0.227 0.000 2.468 220 I HA 0.238 4.408 4.170 0.000 0.000 0.285 220 I C -1.326 174.836 176.117 0.075 0.000 1.039 220 I CA -0.814 60.554 61.300 0.113 0.000 1.074 220 I CB 1.814 39.867 38.000 0.087 0.000 1.228 220 I HN 0.266 nan 8.210 nan 0.000 0.436 221 L N 8.107 129.355 121.223 0.042 0.000 2.275 221 L HA 0.566 4.906 4.340 0.000 0.000 0.288 221 L C -1.271 175.603 176.870 0.006 0.000 1.046 221 L CA -0.125 54.721 54.840 0.009 0.000 0.805 221 L CB 0.853 42.909 42.059 -0.006 0.000 1.193 221 L HN 0.350 nan 8.230 nan 0.000 0.426 222 L N 5.931 127.151 121.223 -0.005 0.000 2.349 222 L HA 0.835 5.175 4.340 0.000 0.000 0.278 222 L C -0.200 176.657 176.870 -0.021 0.000 0.996 222 L CA -0.556 54.274 54.840 -0.016 0.000 0.825 222 L CB 0.653 42.697 42.059 -0.024 0.000 1.243 222 L HN 0.824 nan 8.230 nan 0.000 0.412 223 A N 2.092 124.899 122.820 -0.023 0.000 2.449 223 A HA 0.601 4.921 4.320 0.000 0.000 0.302 223 A C 0.066 177.635 177.584 -0.024 0.000 1.048 223 A CA -0.527 51.498 52.037 -0.020 0.000 0.708 223 A CB 1.255 20.249 19.000 -0.011 0.000 1.274 223 A HN 0.726 nan 8.150 nan 0.000 0.410 224 D N 1.183 121.570 120.400 -0.022 0.000 2.413 224 D HA 0.105 4.745 4.640 0.000 0.000 0.237 224 D C 0.201 176.493 176.300 -0.012 0.000 1.171 224 D CA 0.140 54.126 54.000 -0.023 0.000 0.839 224 D CB -0.246 40.541 40.800 -0.021 0.000 0.950 224 D HN 0.644 nan 8.370 nan 0.000 0.499 225 K N -1.323 119.074 120.400 -0.006 0.000 2.533 225 K HA 0.426 4.746 4.320 0.000 0.000 0.284 225 K C -0.928 175.678 176.600 0.010 0.000 1.025 225 K CA -1.101 55.188 56.287 0.003 0.000 0.900 225 K CB 1.421 33.924 32.500 0.004 0.000 1.519 225 K HN -0.267 nan 8.250 nan 0.000 0.432 226 K N 1.174 121.585 120.400 0.017 0.000 2.249 226 K HA 0.337 4.657 4.320 0.000 0.000 0.280 226 K C -0.457 176.157 176.600 0.024 0.000 1.033 226 K CA -0.341 55.961 56.287 0.025 0.000 0.946 226 K CB 0.670 33.188 32.500 0.030 0.000 1.005 226 K HN 0.384 nan 8.250 nan 0.000 0.469 227 I N 2.472 123.060 120.570 0.030 0.000 2.339 227 I HA 0.013 4.183 4.170 0.000 0.000 0.290 227 I C 0.888 177.027 176.117 0.037 0.000 0.994 227 I CA 0.054 61.371 61.300 0.029 0.000 1.191 227 I CB 1.456 39.474 38.000 0.030 0.000 1.343 227 I HN 0.784 nan 8.210 nan 0.000 0.458 228 S N 3.077 118.795 115.700 0.031 0.000 2.784 228 S HA 0.089 4.559 4.470 0.000 0.000 0.266 228 S C 0.570 175.187 174.600 0.028 0.000 1.079 228 S CA -0.336 57.884 58.200 0.033 0.000 0.989 228 S CB 0.070 63.288 63.200 0.030 0.000 0.926 228 S HN 0.582 nan 8.310 nan 0.000 0.497 229 N N 2.043 120.756 118.700 0.022 0.000 2.405 229 N HA 0.183 4.923 4.740 0.000 0.000 0.260 229 N C 0.700 176.220 175.510 0.017 0.000 1.152 229 N CA -0.155 52.905 53.050 0.017 0.000 0.948 229 N CB 0.935 39.429 38.487 0.013 0.000 1.111 229 N HN 0.290 nan 8.380 nan 0.000 0.485 230 I N 5.084 125.664 120.570 0.018 0.000 2.361 230 I HA -0.167 4.003 4.170 0.000 0.000 0.251 230 I C 2.009 178.133 176.117 0.011 0.000 1.133 230 I CA 1.378 62.688 61.300 0.017 0.000 1.413 230 I CB -0.023 37.988 38.000 0.018 0.000 1.073 230 I HN 0.539 nan 8.210 nan 0.000 0.424 231 R N -0.093 120.413 120.500 0.008 0.000 2.115 231 R HA -0.165 4.175 4.340 0.000 0.000 0.230 231 R C 2.196 178.498 176.300 0.002 0.000 1.111 231 R CA 1.411 57.514 56.100 0.005 0.000 0.976 231 R CB -0.310 29.992 30.300 0.004 0.000 0.870 231 R HN 0.525 nan 8.270 nan 0.000 0.445 232 E N 0.593 120.795 120.200 0.004 0.000 2.152 232 E HA -0.177 4.173 4.350 0.000 0.000 0.192 232 E C 1.841 178.441 176.600 -0.001 0.000 0.983 232 E CA 0.850 57.251 56.400 0.001 0.000 0.818 232 E CB 0.137 29.839 29.700 0.003 0.000 0.758 232 E HN 0.157 nan 8.360 nan 0.000 0.467 233 M N -0.089 119.513 119.600 0.004 0.000 2.514 233 M HA 0.080 4.560 4.480 0.000 0.000 0.258 233 M C 1.460 177.759 176.300 -0.001 0.000 1.119 233 M CA 0.662 55.964 55.300 0.003 0.000 1.111 233 M CB 0.258 32.866 32.600 0.013 0.000 1.390 233 M HN 0.090 nan 8.290 nan 0.000 0.475 234 L N 0.601 121.824 121.223 0.000 0.000 2.012 234 L HA -0.112 4.228 4.340 0.000 0.000 0.210 234 L C -0.592 176.273 176.870 -0.009 0.000 1.073 234 L CA 1.419 56.258 54.840 -0.001 0.000 0.748 234 L CB -2.026 40.033 42.059 0.000 0.000 0.891 234 L HN 0.238 nan 8.230 nan 0.000 0.431 235 P HA -0.216 nan 4.420 nan 0.000 0.214 235 P C 1.912 179.191 177.300 -0.034 0.000 1.163 235 P CA 1.417 64.504 63.100 -0.022 0.000 0.889 235 P CB 0.001 31.687 31.700 -0.023 0.000 0.790 236 V N -1.013 118.877 119.914 -0.040 0.000 2.667 236 V HA -0.144 3.976 4.120 0.000 0.000 0.252 236 V C 2.165 178.226 176.094 -0.054 0.000 1.065 236 V CA 1.223 63.485 62.300 -0.064 0.000 1.083 236 V CB -1.059 30.721 31.823 -0.071 0.000 0.692 236 V HN -0.043 nan 8.190 nan 0.000 0.468 237 L N 0.420 121.627 121.223 -0.027 0.000 2.093 237 L HA -0.126 4.214 4.340 0.000 0.000 0.208 237 L C 2.337 179.202 176.870 -0.008 0.000 1.085 237 L CA 2.067 56.901 54.840 -0.011 0.000 0.755 237 L CB -0.755 41.306 42.059 0.003 0.000 0.904 237 L HN 0.424 nan 8.230 nan 0.000 0.435 238 E N -0.743 119.450 120.200 -0.011 0.000 2.106 238 E HA -0.179 4.171 4.350 0.000 0.000 0.192 238 E C 2.162 178.754 176.600 -0.013 0.000 0.984 238 E CA 1.008 57.404 56.400 -0.007 0.000 0.806 238 E CB -0.243 29.452 29.700 -0.008 0.000 0.750 238 E HN 0.625 nan 8.360 nan 0.000 0.458 239 A N 0.873 123.673 122.820 -0.034 0.000 1.898 239 A HA -0.117 4.203 4.320 0.000 0.000 0.216 239 A C 2.466 180.025 177.584 -0.042 0.000 1.181 239 A CA 0.977 52.983 52.037 -0.051 0.000 0.620 239 A CB -0.501 18.441 19.000 -0.096 0.000 0.819 239 A HN 0.109 nan 8.150 nan 0.000 0.442 240 V N -0.154 119.735 119.914 -0.043 0.000 2.427 240 V HA -0.206 3.914 4.120 0.000 0.000 0.248 240 V C 3.038 179.178 176.094 0.078 0.000 1.051 240 V CA 1.738 64.059 62.300 0.035 0.000 1.048 240 V CB -1.124 30.724 31.823 0.043 0.000 0.666 240 V HN 0.605 nan 8.190 nan 0.000 0.456 241 A N 0.058 122.903 122.820 0.042 0.000 1.908 241 A HA -0.296 4.024 4.320 0.000 0.000 0.218 241 A C 2.328 179.938 177.584 0.042 0.000 1.181 241 A CA 2.327 54.389 52.037 0.041 0.000 0.627 241 A CB -0.493 18.523 19.000 0.025 0.000 0.818 241 A HN 0.549 nan 8.150 nan 0.000 0.445 242 K N -0.331 120.090 120.400 0.034 0.000 2.097 242 K HA -0.030 4.290 4.320 0.000 0.000 0.206 242 K C 1.950 178.581 176.600 0.051 0.000 1.049 242 K CA 1.208 57.514 56.287 0.032 0.000 0.933 242 K CB -0.310 32.201 32.500 0.018 0.000 0.717 242 K HN 0.351 nan 8.250 nan 0.000 0.442 243 A N 0.407 123.277 122.820 0.083 0.000 2.119 243 A HA 0.117 4.437 4.320 0.000 0.000 0.217 243 A C 1.365 179.013 177.584 0.106 0.000 1.153 243 A CA 0.982 53.096 52.037 0.129 0.000 0.692 243 A CB -0.673 18.493 19.000 0.276 0.000 0.799 243 A HN 0.576 nan 8.150 nan 0.000 0.458 244 G N -0.591 108.260 108.800 0.085 0.000 2.246 244 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 244 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 244 G C -0.022 174.905 174.900 0.044 0.000 1.055 244 G CA 0.786 45.919 45.100 0.054 0.000 0.851 244 G HN 0.638 nan 8.290 nan 0.000 0.500 245 K N -0.166 120.282 120.400 0.080 0.000 2.340 245 K HA 0.607 4.927 4.320 0.000 0.000 0.244 245 K C -2.531 174.103 176.600 0.057 0.000 0.973 245 K CA -2.264 54.034 56.287 0.017 0.000 0.828 245 K CB 2.260 34.690 32.500 -0.116 0.000 1.226 245 K HN -0.009 nan 8.250 nan 0.000 0.437 246 P HA 0.182 nan 4.420 nan 0.000 0.274 246 P C -1.384 175.956 177.300 0.065 0.000 1.256 246 P CA -0.582 62.531 63.100 0.021 0.000 0.795 246 P CB 0.490 32.183 31.700 -0.012 0.000 1.038 247 L N 1.351 122.600 121.223 0.042 0.000 2.438 247 L HA 0.562 4.902 4.340 0.000 0.000 0.270 247 L C -1.729 175.132 176.870 -0.015 0.000 0.972 247 L CA -0.853 54.023 54.840 0.060 0.000 0.831 247 L CB 1.704 43.797 42.059 0.057 0.000 1.273 247 L HN 0.121 nan 8.230 nan 0.000 0.405 248 L N 6.151 127.377 121.223 0.006 0.000 2.296 248 L HA 0.675 5.015 4.340 0.000 0.000 0.286 248 L C -1.174 175.694 176.870 -0.003 0.000 1.023 248 L CA 0.023 54.848 54.840 -0.024 0.000 0.812 248 L CB 1.166 43.232 42.059 0.012 0.000 1.223 248 L HN 0.584 nan 8.230 nan 0.000 0.421 249 I N 6.345 126.896 120.570 -0.031 0.000 2.378 249 I HA 0.408 4.578 4.170 0.000 0.000 0.291 249 I C -0.606 175.527 176.117 0.028 0.000 0.992 249 I CA -0.382 60.916 61.300 -0.002 0.000 1.154 249 I CB 1.604 39.595 38.000 -0.015 0.000 1.315 249 I HN 0.515 nan 8.210 nan 0.000 0.448 250 I N 6.181 126.773 120.570 0.036 0.000 2.382 250 I HA 0.671 4.841 4.170 0.000 0.000 0.285 250 I C -0.032 176.086 176.117 0.001 0.000 1.007 250 I CA -0.128 61.197 61.300 0.041 0.000 1.142 250 I CB 1.434 39.453 38.000 0.031 0.000 1.289 250 I HN 0.653 nan 8.210 nan 0.000 0.453 251 A N 4.473 127.298 122.820 0.008 0.000 2.564 251 A HA 0.449 4.769 4.320 0.000 0.000 0.288 251 A C 0.717 178.299 177.584 -0.003 0.000 1.164 251 A CA -0.542 51.493 52.037 -0.002 0.000 0.712 251 A CB 1.477 20.485 19.000 0.013 0.000 1.303 251 A HN 0.725 nan 8.150 nan 0.000 0.418 252 E N -0.554 119.643 120.200 -0.005 0.000 2.118 252 E HA -0.172 4.178 4.350 0.000 0.000 0.195 252 E C -0.267 176.347 176.600 0.024 0.000 0.992 252 E CA 1.743 58.143 56.400 -0.000 0.000 0.804 252 E CB 0.137 29.842 29.700 0.007 0.000 0.741 252 E HN 0.579 nan 8.360 nan 0.000 0.458 253 D N -1.980 118.442 120.400 0.036 0.000 2.653 253 D HA 0.234 4.874 4.640 0.000 0.000 0.258 253 D C -1.874 174.462 176.300 0.061 0.000 1.252 253 D CA -0.554 53.480 54.000 0.056 0.000 0.777 253 D CB 2.235 43.070 40.800 0.058 0.000 1.339 253 D HN -0.138 nan 8.370 nan 0.000 0.422 254 V N 2.420 122.384 119.914 0.084 0.000 2.482 254 V HA 0.528 4.648 4.120 0.000 0.000 0.295 254 V C -0.060 176.094 176.094 0.100 0.000 1.026 254 V CA -0.503 61.851 62.300 0.090 0.000 0.856 254 V CB 1.397 33.288 31.823 0.112 0.000 1.001 254 V HN 0.604 nan 8.190 nan 0.000 0.424 255 E N 3.406 123.653 120.200 0.078 0.000 2.421 255 E HA 0.811 5.161 4.350 0.000 0.000 0.265 255 E C 0.473 177.108 176.600 0.059 0.000 0.990 255 E CA -0.359 56.084 56.400 0.071 0.000 0.874 255 E CB 1.616 31.352 29.700 0.059 0.000 1.646 255 E HN 1.001 nan 8.360 nan 0.000 0.451 256 G N 1.058 109.887 108.800 0.049 0.000 2.582 256 G HA2 -0.450 3.510 3.960 0.000 0.000 0.288 256 G HA3 -0.450 3.510 3.960 0.000 0.000 0.288 256 G C 0.761 175.684 174.900 0.039 0.000 1.247 256 G CA 0.960 46.083 45.100 0.039 0.000 0.972 256 G HN 0.744 nan 8.290 nan 0.000 0.557 257 E N 0.333 120.552 120.200 0.031 0.000 2.110 257 E HA 0.099 4.449 4.350 0.000 0.000 0.193 257 E C 2.907 179.530 176.600 0.037 0.000 0.988 257 E CA 2.683 59.100 56.400 0.028 0.000 0.804 257 E CB -0.710 29.003 29.700 0.021 0.000 0.745 257 E HN 1.060 nan 8.360 nan 0.000 0.458 258 A N 0.267 123.113 122.820 0.043 0.000 1.873 258 A HA -0.124 4.196 4.320 0.000 0.000 0.215 258 A C 2.173 179.805 177.584 0.081 0.000 1.186 258 A CA 1.419 53.488 52.037 0.053 0.000 0.616 258 A CB -0.840 18.189 19.000 0.049 0.000 0.823 258 A HN 0.375 nan 8.150 nan 0.000 0.442 259 L N -0.029 121.250 121.223 0.093 0.000 2.012 259 L HA -0.125 4.215 4.340 0.000 0.000 0.210 259 L C 2.670 179.607 176.870 0.112 0.000 1.073 259 L CA 2.393 57.315 54.840 0.135 0.000 0.748 259 L CB -0.775 41.361 42.059 0.129 0.000 0.891 259 L HN 0.348 nan 8.230 nan 0.000 0.431 260 A N -1.793 121.065 122.820 0.063 0.000 1.933 260 A HA -0.201 4.119 4.320 0.000 0.000 0.218 260 A C 2.233 179.837 177.584 0.033 0.000 1.175 260 A CA 2.252 54.308 52.037 0.032 0.000 0.628 260 A CB -1.157 17.853 19.000 0.016 0.000 0.814 260 A HN 0.552 nan 8.150 nan 0.000 0.444 261 T N 0.401 114.984 114.554 0.047 0.000 2.904 261 T HA -0.010 4.340 4.350 0.000 0.000 0.267 261 T C 1.756 176.499 174.700 0.072 0.000 1.059 261 T CA 1.253 63.379 62.100 0.043 0.000 1.137 261 T CB -0.323 68.567 68.868 0.036 0.000 0.879 261 T HN 0.387 nan 8.240 nan 0.000 0.467 262 L N 0.650 121.946 121.223 0.121 0.000 2.083 262 L HA -0.070 4.270 4.340 0.000 0.000 0.209 262 L C 2.650 179.670 176.870 0.250 0.000 1.083 262 L CA 0.798 55.755 54.840 0.194 0.000 0.752 262 L CB -0.772 41.460 42.059 0.289 0.000 0.899 262 L HN 0.134 nan 8.230 nan 0.000 0.433 263 V N -0.625 119.396 119.914 0.179 0.000 2.261 263 V HA -0.254 3.866 4.120 0.000 0.000 0.246 263 V C 2.448 178.536 176.094 -0.010 0.000 1.047 263 V CA 1.603 63.929 62.300 0.043 0.000 1.015 263 V CB -0.217 31.556 31.823 -0.084 0.000 0.642 263 V HN 0.170 nan 8.190 nan 0.000 0.446 264 V N 0.639 120.538 119.914 -0.024 0.000 2.287 264 V HA -0.271 3.849 4.120 0.000 0.000 0.248 264 V C 2.262 178.350 176.094 -0.009 0.000 1.053 264 V CA 2.249 64.523 62.300 -0.044 0.000 1.027 264 V CB -0.804 30.998 31.823 -0.034 0.000 0.646 264 V HN 0.604 nan 8.190 nan 0.000 0.447 265 N N -0.368 118.348 118.700 0.028 0.000 2.309 265 N HA -0.114 4.626 4.740 0.000 0.000 0.182 265 N C 1.827 177.368 175.510 0.052 0.000 1.018 265 N CA 1.776 54.847 53.050 0.036 0.000 0.876 265 N CB -0.100 38.413 38.487 0.043 0.000 0.972 265 N HN 0.488 nan 8.380 nan 0.000 0.434 266 T N 1.433 116.041 114.554 0.089 0.000 2.770 266 T HA 0.049 4.399 4.350 0.000 0.000 0.263 266 T C 2.114 176.854 174.700 0.067 0.000 1.039 266 T CA 0.726 62.893 62.100 0.113 0.000 1.142 266 T CB -0.002 69.010 68.868 0.239 0.000 0.868 266 T HN 0.170 nan 8.240 nan 0.000 0.435 267 M N 0.678 120.293 119.600 0.026 0.000 2.213 267 M HA -0.022 4.458 4.480 0.000 0.000 0.263 267 M C 2.172 178.465 176.300 -0.011 0.000 1.062 267 M CA 1.467 56.759 55.300 -0.015 0.000 1.105 267 M CB -0.324 32.211 32.600 -0.108 0.000 1.385 267 M HN 0.048 nan 8.290 nan 0.000 0.417 268 R N 0.008 120.502 120.500 -0.009 0.000 2.313 268 R HA 0.087 4.427 4.340 0.000 0.000 0.199 268 R C 1.127 177.431 176.300 0.006 0.000 0.958 268 R CA 0.522 56.618 56.100 -0.006 0.000 1.047 268 R CB -0.098 30.197 30.300 -0.009 0.000 0.955 268 R HN 0.598 nan 8.270 nan 0.000 0.481 269 G N 0.907 109.718 108.800 0.017 0.000 2.143 269 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 269 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 269 G C 0.678 175.591 174.900 0.021 0.000 0.991 269 G CA 0.263 45.375 45.100 0.021 0.000 0.689 269 G HN 0.341 nan 8.290 nan 0.000 0.522 270 I N -0.388 120.196 120.570 0.023 0.000 2.480 270 I HA 0.154 4.324 4.170 0.000 0.000 0.251 270 I C 1.368 177.501 176.117 0.028 0.000 1.124 270 I CA 1.524 62.838 61.300 0.022 0.000 1.444 270 I CB 0.066 38.077 38.000 0.019 0.000 1.098 270 I HN 0.336 nan 8.210 nan 0.000 0.428 271 V N -2.236 117.700 119.914 0.035 0.000 3.078 271 V HA 0.472 4.593 4.120 0.000 0.000 0.311 271 V C -0.941 175.178 176.094 0.042 0.000 1.138 271 V CA -1.097 61.226 62.300 0.038 0.000 1.007 271 V CB 1.909 33.756 31.823 0.039 0.000 1.045 271 V HN 0.010 nan 8.190 nan 0.000 0.432 272 K N 2.108 122.527 120.400 0.033 0.000 2.414 272 K HA 0.772 5.093 4.320 0.000 0.000 0.251 272 K C -1.250 175.349 176.600 -0.002 0.000 1.037 272 K CA -0.354 55.949 56.287 0.027 0.000 0.980 272 K CB 1.725 34.236 32.500 0.019 0.000 1.280 272 K HN 0.588 nan 8.250 nan 0.000 0.451 273 V N 1.308 121.206 119.914 -0.026 0.000 3.001 273 V HA 0.822 4.942 4.120 0.000 0.000 0.314 273 V C -0.914 174.913 176.094 -0.445 0.000 1.099 273 V CA -0.851 61.356 62.300 -0.156 0.000 0.989 273 V CB 2.060 33.814 31.823 -0.115 0.000 1.040 273 V HN 0.799 nan 8.190 nan 0.000 0.434 274 A N 2.080 124.554 122.820 -0.577 0.000 2.549 274 A HA 1.005 5.325 4.320 0.000 0.000 0.297 274 A C -0.886 176.299 177.584 -0.664 0.000 1.061 274 A CA -0.163 51.272 52.037 -1.003 0.000 0.690 274 A CB 1.969 20.738 19.000 -0.386 0.000 1.287 274 A HN 1.643 nan 8.150 nan 0.000 0.402 275 A N 0.572 123.026 122.820 -0.611 0.000 2.393 275 A HA 0.856 5.176 4.320 0.000 0.000 0.306 275 A C -0.403 177.241 177.584 0.101 0.000 1.050 275 A CA -0.047 51.927 52.037 -0.105 0.000 0.724 275 A CB 1.295 20.308 19.000 0.022 0.000 1.248 275 A HN 2.353 nan 8.150 nan 0.000 0.424 276 V N -0.784 119.197 119.914 0.111 0.000 3.130 276 V HA 0.667 4.787 4.120 0.000 0.000 0.310 276 V C -0.581 175.599 176.094 0.143 0.000 1.158 276 V CA -1.246 61.148 62.300 0.157 0.000 1.029 276 V CB 1.642 33.573 31.823 0.180 0.000 1.057 276 V HN 0.842 nan 8.190 nan 0.000 0.436 277 K N 1.742 122.224 120.400 0.136 0.000 2.237 277 K HA 0.704 5.024 4.320 0.000 0.000 0.270 277 K C 0.324 176.953 176.600 0.048 0.000 1.015 277 K CA 0.190 56.525 56.287 0.080 0.000 0.949 277 K CB 1.494 34.032 32.500 0.062 0.000 0.976 277 K HN 1.115 nan 8.250 nan 0.000 0.472 278 A N 4.148 126.935 122.820 -0.056 0.000 2.445 278 A HA 0.238 4.558 4.320 0.000 0.000 0.242 278 A C -2.049 175.380 177.584 -0.258 0.000 1.075 278 A CA -0.958 50.950 52.037 -0.214 0.000 0.777 278 A CB -0.310 18.579 19.000 -0.185 0.000 1.013 278 A HN 0.464 nan 8.150 nan 0.000 0.493 279 P HA 0.518 nan 4.420 nan 0.000 0.282 279 P C 0.428 177.476 177.300 -0.420 0.000 1.259 279 P CA 1.054 63.952 63.100 -0.335 0.000 0.826 279 P CB 1.061 32.581 31.700 -0.299 0.000 1.064 280 G N 0.282 108.727 108.800 -0.591 0.000 2.828 280 G HA2 -0.101 3.859 3.960 0.000 0.000 0.463 280 G HA3 -0.101 3.859 3.960 0.000 0.000 0.463 280 G C -1.348 172.935 174.900 -1.028 0.000 1.394 280 G CA -0.713 43.958 45.100 -0.714 0.000 0.862 280 G HN 0.362 nan 8.290 nan 0.000 0.540 281 F N 0.458 120.405 119.950 -0.004 0.000 2.593 281 F HA 0.718 5.245 4.527 0.000 0.000 0.320 281 F C 1.328 177.129 175.800 0.001 0.000 1.060 281 F CA 0.767 58.769 58.000 0.003 0.000 0.940 281 F CB 1.274 40.285 39.000 0.017 0.000 1.268 281 F HN 1.894 nan 8.300 nan 0.000 0.475 282 G N 1.500 110.410 108.800 0.184 0.000 2.614 282 G HA2 -0.343 3.617 3.960 0.000 0.000 0.303 282 G HA3 -0.343 3.617 3.960 0.000 0.000 0.303 282 G C 0.641 175.570 174.900 0.048 0.000 1.270 282 G CA 0.762 45.923 45.100 0.102 0.000 0.988 282 G HN 0.621 nan 8.290 nan 0.000 0.551 283 D N 0.183 120.607 120.400 0.040 0.000 2.312 283 D HA 0.003 4.643 4.640 0.000 0.000 0.211 283 D C 2.332 178.631 176.300 -0.002 0.000 0.964 283 D CA 0.916 54.925 54.000 0.015 0.000 0.877 283 D CB -0.102 40.708 40.800 0.017 0.000 0.924 283 D HN 0.459 nan 8.370 nan 0.000 0.515 284 R N 0.620 121.123 120.500 0.005 0.000 2.115 284 R HA -0.000 4.340 4.340 0.000 0.000 0.226 284 R C 2.184 178.442 176.300 -0.071 0.000 1.100 284 R CA 0.573 56.658 56.100 -0.025 0.000 0.980 284 R CB 0.152 30.447 30.300 -0.008 0.000 0.875 284 R HN -0.013 nan 8.270 nan 0.000 0.445 285 R N 0.848 121.297 120.500 -0.084 0.000 2.073 285 R HA -0.131 4.209 4.340 0.000 0.000 0.234 285 R C 1.762 177.995 176.300 -0.112 0.000 1.134 285 R CA 1.891 57.906 56.100 -0.142 0.000 0.952 285 R CB 0.021 30.237 30.300 -0.139 0.000 0.850 285 R HN 0.130 nan 8.270 nan 0.000 0.433 286 K N -0.234 120.124 120.400 -0.070 0.000 2.097 286 K HA -0.098 4.222 4.320 0.000 0.000 0.206 286 K C 2.088 178.650 176.600 -0.063 0.000 1.049 286 K CA 1.359 57.611 56.287 -0.059 0.000 0.933 286 K CB -0.123 32.356 32.500 -0.034 0.000 0.717 286 K HN 0.254 nan 8.250 nan 0.000 0.442 287 A N 1.225 124.009 122.820 -0.059 0.000 1.930 287 A HA -0.096 4.224 4.320 0.000 0.000 0.217 287 A C 2.091 179.630 177.584 -0.074 0.000 1.175 287 A CA 1.247 53.251 52.037 -0.055 0.000 0.627 287 A CB -0.351 18.623 19.000 -0.044 0.000 0.815 287 A HN 0.164 nan 8.150 nan 0.000 0.443 288 M N -1.346 118.192 119.600 -0.103 0.000 2.254 288 M HA -0.015 4.465 4.480 0.000 0.000 0.265 288 M C 2.048 178.252 176.300 -0.159 0.000 1.066 288 M CA 0.850 56.069 55.300 -0.135 0.000 1.123 288 M CB -0.273 32.221 32.600 -0.176 0.000 1.388 288 M HN 0.412 nan 8.290 nan 0.000 0.425 289 L N 0.656 121.786 121.223 -0.155 0.000 2.141 289 L HA -0.179 4.161 4.340 0.000 0.000 0.209 289 L C 2.447 179.260 176.870 -0.094 0.000 1.094 289 L CA 1.840 56.592 54.840 -0.146 0.000 0.763 289 L CB -0.595 41.389 42.059 -0.124 0.000 0.908 289 L HN 0.240 nan 8.230 nan 0.000 0.437 290 Q N -0.519 119.237 119.800 -0.073 0.000 2.172 290 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 290 Q C 1.702 177.675 176.000 -0.046 0.000 0.964 290 Q CA 1.691 57.464 55.803 -0.050 0.000 0.855 290 Q CB -0.196 28.518 28.738 -0.040 0.000 0.918 290 Q HN 0.505 nan 8.270 nan 0.000 0.444 291 D N 0.021 120.387 120.400 -0.056 0.000 2.104 291 D HA -0.168 4.472 4.640 0.000 0.000 0.194 291 D C 1.798 178.076 176.300 -0.037 0.000 0.994 291 D CA 1.473 55.446 54.000 -0.044 0.000 0.830 291 D CB -0.214 40.557 40.800 -0.048 0.000 0.959 291 D HN 0.387 nan 8.370 nan 0.000 0.452 292 I N 1.069 121.605 120.570 -0.057 0.000 2.315 292 I HA -0.219 3.951 4.170 0.000 0.000 0.248 292 I C 2.476 178.585 176.117 -0.014 0.000 1.117 292 I CA 0.805 62.085 61.300 -0.032 0.000 1.404 292 I CB -0.214 37.743 38.000 -0.070 0.000 1.071 292 I HN -0.080 nan 8.210 nan 0.000 0.419 293 A N 0.616 123.421 122.820 -0.024 0.000 1.865 293 A HA -0.221 4.099 4.320 0.000 0.000 0.217 293 A C 2.415 179.997 177.584 -0.002 0.000 1.191 293 A CA 2.585 54.616 52.037 -0.011 0.000 0.623 293 A CB -1.173 17.816 19.000 -0.017 0.000 0.826 293 A HN 0.353 nan 8.150 nan 0.000 0.444 294 T N 0.058 114.607 114.554 -0.009 0.000 2.684 294 T HA -0.157 4.193 4.350 0.000 0.000 0.267 294 T C 1.854 176.556 174.700 0.002 0.000 1.036 294 T CA 1.571 63.669 62.100 -0.004 0.000 1.148 294 T CB -0.437 68.426 68.868 -0.009 0.000 0.863 294 T HN 0.341 nan 8.240 nan 0.000 0.436 295 L N 1.612 122.837 121.223 0.003 0.000 2.042 295 L HA -0.114 4.226 4.340 0.000 0.000 0.210 295 L C 2.394 179.273 176.870 0.015 0.000 1.076 295 L CA 2.130 56.976 54.840 0.010 0.000 0.749 295 L CB -0.735 41.334 42.059 0.015 0.000 0.893 295 L HN 0.427 nan 8.230 nan 0.000 0.432 296 T N -4.338 110.227 114.554 0.020 0.000 3.069 296 T HA 0.371 4.721 4.350 0.000 0.000 0.252 296 T C 1.316 176.035 174.700 0.032 0.000 1.053 296 T CA 0.192 62.309 62.100 0.028 0.000 0.964 296 T CB 0.011 68.902 68.868 0.039 0.000 1.005 296 T HN 0.611 nan 8.240 nan 0.000 0.532 297 G N 0.549 109.363 108.800 0.024 0.000 2.160 297 G HA2 -0.046 3.914 3.960 0.000 0.000 0.251 297 G HA3 -0.046 3.914 3.960 0.000 0.000 0.251 297 G C 0.395 175.314 174.900 0.032 0.000 1.008 297 G CA -0.166 44.950 45.100 0.026 0.000 0.724 297 G HN 1.030 nan 8.290 nan 0.000 0.514 298 G N -1.566 107.250 108.800 0.027 0.000 2.531 298 G HA2 0.690 4.650 3.960 0.000 0.000 0.313 298 G HA3 0.690 4.650 3.960 0.000 0.000 0.313 298 G C -0.363 174.541 174.900 0.007 0.000 1.238 298 G CA 0.281 45.396 45.100 0.024 0.000 0.994 298 G HN 0.616 nan 8.290 nan 0.000 0.493 299 T N 0.195 114.749 114.554 -0.001 0.000 2.809 299 T HA 0.384 4.734 4.350 0.000 0.000 0.284 299 T C 0.021 174.712 174.700 -0.015 0.000 0.992 299 T CA -0.272 61.823 62.100 -0.009 0.000 0.957 299 T CB 1.630 70.492 68.868 -0.012 0.000 0.942 299 T HN 0.333 nan 8.240 nan 0.000 0.439 300 V N 4.797 124.700 119.914 -0.018 0.000 2.585 300 V HA 0.115 4.235 4.120 0.000 0.000 0.296 300 V C 0.454 176.535 176.094 -0.020 0.000 1.035 300 V CA -0.406 61.881 62.300 -0.023 0.000 1.084 300 V CB 0.173 31.979 31.823 -0.028 0.000 0.953 300 V HN 0.679 nan 8.190 nan 0.000 0.483 301 I N 4.605 125.163 120.570 -0.021 0.000 2.308 301 I HA 0.175 4.345 4.170 0.000 0.000 0.293 301 I C 0.575 176.682 176.117 -0.017 0.000 1.078 301 I CA 0.722 62.011 61.300 -0.019 0.000 1.292 301 I CB 0.550 38.539 38.000 -0.019 0.000 1.423 301 I HN 0.610 nan 8.210 nan 0.000 0.493 302 S N 5.595 121.286 115.700 -0.015 0.000 2.448 302 S HA 0.235 4.705 4.470 0.000 0.000 0.320 302 S C 1.173 175.767 174.600 -0.010 0.000 1.071 302 S CA -0.710 57.481 58.200 -0.014 0.000 1.113 302 S CB 0.579 63.770 63.200 -0.014 0.000 0.972 302 S HN 0.686 nan 8.310 nan 0.000 0.465 303 E N 3.067 123.262 120.200 -0.008 0.000 2.347 303 E HA -0.117 4.233 4.350 0.000 0.000 0.196 303 E C 1.388 177.985 176.600 -0.004 0.000 1.008 303 E CA 0.633 57.030 56.400 -0.005 0.000 0.852 303 E CB -0.140 29.558 29.700 -0.003 0.000 0.783 303 E HN 0.818 nan 8.360 nan 0.000 0.505 304 E N 1.497 121.694 120.200 -0.005 0.000 2.130 304 E HA -0.204 4.146 4.350 0.000 0.000 0.196 304 E C 1.769 178.366 176.600 -0.004 0.000 0.998 304 E CA 1.764 58.162 56.400 -0.004 0.000 0.806 304 E CB -0.163 29.534 29.700 -0.005 0.000 0.738 304 E HN 0.681 nan 8.360 nan 0.000 0.459 305 I N -4.237 116.330 120.570 -0.006 0.000 3.856 305 I HA 0.463 4.633 4.170 0.000 0.000 0.333 305 I C 0.879 176.992 176.117 -0.006 0.000 1.525 305 I CA 0.225 61.521 61.300 -0.006 0.000 1.173 305 I CB 0.572 38.568 38.000 -0.007 0.000 1.175 305 I HN 0.139 nan 8.210 nan 0.000 0.424 306 G N 1.780 110.576 108.800 -0.005 0.000 2.148 306 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 306 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 306 G C 0.132 175.028 174.900 -0.007 0.000 0.981 306 G CA 0.289 45.386 45.100 -0.005 0.000 0.670 306 G HN 0.489 nan 8.290 nan 0.000 0.528 307 M N 0.513 120.108 119.600 -0.008 0.000 2.242 307 M HA 0.422 4.902 4.480 0.000 0.000 0.344 307 M C 0.053 176.347 176.300 -0.010 0.000 1.140 307 M CA 0.165 55.459 55.300 -0.010 0.000 1.160 307 M CB 0.699 33.292 32.600 -0.012 0.000 1.491 307 M HN -0.004 nan 8.290 nan 0.000 0.459 308 E N 2.387 122.580 120.200 -0.011 0.000 2.176 308 E HA 0.137 4.487 4.350 0.000 0.000 0.267 308 E C 0.168 176.760 176.600 -0.014 0.000 0.893 308 E CA -0.475 55.919 56.400 -0.011 0.000 0.761 308 E CB 1.974 31.668 29.700 -0.010 0.000 1.133 308 E HN 0.610 nan 8.360 nan 0.000 0.409 309 L N 3.574 124.789 121.223 -0.012 0.000 2.127 309 L HA -0.167 4.173 4.340 0.000 0.000 0.211 309 L C 1.904 178.763 176.870 -0.018 0.000 1.089 309 L CA 2.005 56.836 54.840 -0.015 0.000 0.757 309 L CB -0.216 41.837 42.059 -0.010 0.000 0.899 309 L HN 0.652 nan 8.230 nan 0.000 0.434 310 E N -0.636 119.556 120.200 -0.014 0.000 2.209 310 E HA -0.211 4.140 4.350 0.000 0.000 0.196 310 E C 1.299 177.888 176.600 -0.019 0.000 0.993 310 E CA 1.277 57.669 56.400 -0.014 0.000 0.819 310 E CB 0.156 29.850 29.700 -0.010 0.000 0.745 310 E HN 0.361 nan 8.360 nan 0.000 0.477 311 K N -0.431 119.956 120.400 -0.020 0.000 2.387 311 K HA 0.356 4.676 4.320 0.000 0.000 0.198 311 K C 0.082 176.663 176.600 -0.032 0.000 1.022 311 K CA 0.328 56.601 56.287 -0.023 0.000 1.128 311 K CB 0.687 33.176 32.500 -0.019 0.000 0.853 311 K HN 0.327 nan 8.250 nan 0.000 0.523 312 A N 1.601 124.399 122.820 -0.037 0.000 2.407 312 A HA 0.468 4.788 4.320 0.000 0.000 0.248 312 A C 0.765 178.309 177.584 -0.067 0.000 1.082 312 A CA 0.200 52.208 52.037 -0.049 0.000 0.785 312 A CB 0.126 19.096 19.000 -0.050 0.000 1.020 312 A HN 0.473 nan 8.150 nan 0.000 0.489 313 T N -0.817 113.689 114.554 -0.081 0.000 2.888 313 T HA 0.538 4.888 4.350 0.000 0.000 0.288 313 T C 0.964 175.565 174.700 -0.166 0.000 1.063 313 T CA -0.710 61.328 62.100 -0.105 0.000 1.010 313 T CB 0.577 69.399 68.868 -0.076 0.000 1.214 313 T HN 0.339 nan 8.240 nan 0.000 0.533 314 L N 0.222 121.311 121.223 -0.223 0.000 2.191 314 L HA -0.076 4.264 4.340 0.000 0.000 0.212 314 L C 3.012 179.748 176.870 -0.223 0.000 1.103 314 L CA 1.225 55.830 54.840 -0.392 0.000 0.769 314 L CB -0.779 41.031 42.059 -0.415 0.000 0.908 314 L HN 0.714 nan 8.230 nan 0.000 0.438 315 E N -0.648 119.489 120.200 -0.106 0.000 2.265 315 E HA -0.187 4.163 4.350 0.000 0.000 0.196 315 E C 1.463 178.043 176.600 -0.033 0.000 0.996 315 E CA 1.019 57.395 56.400 -0.040 0.000 0.832 315 E CB -0.329 29.356 29.700 -0.024 0.000 0.756 315 E HN 0.563 nan 8.360 nan 0.000 0.491 316 D N -0.370 119.995 120.400 -0.058 0.000 2.347 316 D HA 0.062 4.702 4.640 0.000 0.000 0.213 316 D C 0.567 176.849 176.300 -0.030 0.000 0.985 316 D CA 0.244 54.220 54.000 -0.040 0.000 0.879 316 D CB 0.011 40.781 40.800 -0.050 0.000 0.919 316 D HN 0.316 nan 8.370 nan 0.000 0.526 317 L N 0.868 122.062 121.223 -0.048 0.000 2.349 317 L HA 0.356 4.696 4.340 0.000 0.000 0.275 317 L C 1.357 178.296 176.870 0.114 0.000 1.115 317 L CA -0.660 54.185 54.840 0.009 0.000 0.820 317 L CB 1.183 43.188 42.059 -0.090 0.000 1.135 317 L HN -0.131 nan 8.230 nan 0.000 0.445 318 G N 2.219 111.085 108.800 0.110 0.000 2.616 318 G HA2 0.475 4.435 3.960 0.000 0.000 0.268 318 G HA3 0.475 4.435 3.960 0.000 0.000 0.268 318 G C -0.741 174.253 174.900 0.156 0.000 1.213 318 G CA -0.317 44.847 45.100 0.107 0.000 0.926 318 G HN 0.653 nan 8.290 nan 0.000 0.523 319 Q N -1.530 118.322 119.800 0.086 0.000 2.418 319 Q HA 0.614 4.954 4.340 0.000 0.000 0.282 319 Q C -0.872 175.129 176.000 0.002 0.000 1.044 319 Q CA -0.819 55.000 55.803 0.026 0.000 0.813 319 Q CB 2.611 31.332 28.738 -0.028 0.000 1.428 319 Q HN 0.859 nan 8.270 nan 0.000 0.402 320 A N 0.671 123.476 122.820 -0.024 0.000 2.594 320 A HA 0.416 4.736 4.320 0.000 0.000 0.291 320 A C -0.214 177.346 177.584 -0.039 0.000 1.105 320 A CA -0.603 51.423 52.037 -0.018 0.000 0.694 320 A CB 1.675 20.675 19.000 0.000 0.000 1.291 320 A HN 0.763 nan 8.150 nan 0.000 0.410 321 K N -0.106 120.275 120.400 -0.031 0.000 2.097 321 K HA -0.063 4.257 4.320 0.000 0.000 0.205 321 K C 0.645 177.223 176.600 -0.037 0.000 1.050 321 K CA 1.784 58.049 56.287 -0.037 0.000 0.938 321 K CB -0.023 32.461 32.500 -0.027 0.000 0.718 321 K HN 0.725 nan 8.250 nan 0.000 0.442 322 R N -1.515 118.968 120.500 -0.027 0.000 2.664 322 R HA 0.369 4.709 4.340 0.000 0.000 0.266 322 R C -1.865 174.422 176.300 -0.021 0.000 1.046 322 R CA -0.994 55.091 56.100 -0.026 0.000 0.885 322 R CB 1.486 31.771 30.300 -0.023 0.000 1.254 322 R HN -0.137 nan 8.270 nan 0.000 0.465 323 V N 1.801 121.702 119.914 -0.021 0.000 2.656 323 V HA 0.572 4.692 4.120 0.000 0.000 0.307 323 V C -0.881 175.197 176.094 -0.027 0.000 1.051 323 V CA -0.755 61.530 62.300 -0.024 0.000 0.893 323 V CB 2.176 33.989 31.823 -0.017 0.000 0.999 323 V HN 0.586 nan 8.190 nan 0.000 0.426 324 V N 5.947 125.837 119.914 -0.041 0.000 2.531 324 V HA 0.587 4.707 4.120 0.000 0.000 0.301 324 V C -0.577 175.486 176.094 -0.051 0.000 1.034 324 V CA -0.355 61.927 62.300 -0.031 0.000 0.865 324 V CB 1.791 33.596 31.823 -0.030 0.000 0.995 324 V HN 0.698 nan 8.190 nan 0.000 0.424 325 I N 5.308 125.874 120.570 -0.007 0.000 2.545 325 I HA 0.585 4.755 4.170 0.000 0.000 0.292 325 I C -0.293 175.874 176.117 0.083 0.000 1.040 325 I CA -0.408 60.894 61.300 0.003 0.000 1.068 325 I CB 2.205 40.244 38.000 0.065 0.000 1.251 325 I HN 0.828 nan 8.210 nan 0.000 0.424 326 N N 4.171 122.869 118.700 -0.004 0.000 3.294 326 N HA 0.344 5.084 4.740 0.000 0.000 0.355 326 N C 0.356 175.666 175.510 -0.333 0.000 1.497 326 N CA -0.955 52.110 53.050 0.025 0.000 0.707 326 N CB 0.473 38.963 38.487 0.004 0.000 1.732 326 N HN 0.403 nan 8.380 nan 0.000 0.640 327 K N -1.300 118.856 120.400 -0.406 0.000 2.211 327 K HA -0.011 4.309 4.320 0.000 0.000 0.203 327 K C -0.205 176.115 176.600 -0.467 0.000 1.050 327 K CA 1.544 57.366 56.287 -0.775 0.000 0.945 327 K CB -0.029 32.271 32.500 -0.333 0.000 0.732 327 K HN 0.477 nan 8.250 nan 0.000 0.451 328 D N -0.573 119.671 120.400 -0.261 0.000 2.479 328 D HA 0.013 4.653 4.640 0.000 0.000 0.221 328 D C 0.277 176.490 176.300 -0.146 0.000 1.104 328 D CA 0.492 54.393 54.000 -0.165 0.000 0.849 328 D CB 1.087 41.826 40.800 -0.101 0.000 1.072 328 D HN 0.307 nan 8.370 nan 0.000 0.502 329 T N -2.007 112.440 114.554 -0.178 0.000 2.841 329 T HA 0.606 4.956 4.350 0.000 0.000 0.296 329 T C -0.601 173.918 174.700 -0.303 0.000 1.166 329 T CA -0.555 61.413 62.100 -0.221 0.000 1.007 329 T CB 2.566 71.332 68.868 -0.170 0.000 1.253 329 T HN -0.281 nan 8.240 nan 0.000 0.511 330 T N 1.613 115.838 114.554 -0.548 0.000 2.848 330 T HA 0.688 5.038 4.350 0.000 0.000 0.285 330 T C -0.925 173.453 174.700 -0.535 0.000 0.995 330 T CA -0.537 61.190 62.100 -0.623 0.000 0.970 330 T CB 1.758 69.982 68.868 -1.074 0.000 0.976 330 T HN 0.837 nan 8.240 nan 0.000 0.441 331 T N 3.333 117.723 114.554 -0.274 0.000 2.848 331 T HA 0.587 4.937 4.350 0.000 0.000 0.285 331 T C -0.380 174.271 174.700 -0.082 0.000 0.995 331 T CA -0.513 61.495 62.100 -0.153 0.000 0.970 331 T CB 0.739 69.548 68.868 -0.099 0.000 0.976 331 T HN 0.434 nan 8.240 nan 0.000 0.441 332 I N 4.006 124.564 120.570 -0.021 0.000 2.354 332 I HA 0.445 4.615 4.170 0.000 0.000 0.286 332 I C -0.508 175.614 176.117 0.009 0.000 1.007 332 I CA -0.672 60.637 61.300 0.015 0.000 1.167 332 I CB 1.112 39.155 38.000 0.072 0.000 1.320 332 I HN 0.454 nan 8.210 nan 0.000 0.458 333 I N 5.693 126.262 120.570 -0.002 0.000 2.354 333 I HA 0.250 4.420 4.170 0.000 0.000 0.292 333 I C -0.526 175.589 176.117 -0.004 0.000 0.989 333 I CA -0.470 60.827 61.300 -0.005 0.000 1.188 333 I CB 1.110 39.102 38.000 -0.012 0.000 1.342 333 I HN 0.556 nan 8.210 nan 0.000 0.457 334 D N 4.492 124.892 120.400 -0.002 0.000 2.927 334 D HA -0.128 4.512 4.640 0.000 0.000 0.236 334 D C 0.368 176.667 176.300 -0.002 0.000 1.163 334 D CA 0.848 54.846 54.000 -0.003 0.000 0.801 334 D CB -0.891 39.904 40.800 -0.009 0.000 0.975 334 D HN 0.825 nan 8.370 nan 0.000 0.413 335 G N -0.217 108.587 108.800 0.006 0.000 2.491 335 G HA2 0.329 4.289 3.960 0.000 0.000 0.238 335 G HA3 0.329 4.289 3.960 0.000 0.000 0.238 335 G C 1.443 176.347 174.900 0.005 0.000 1.277 335 G CA -0.159 44.947 45.100 0.010 0.000 0.851 335 G HN 0.638 nan 8.290 nan 0.000 0.573 336 V N 0.966 120.884 119.914 0.006 0.000 3.623 336 V HA 0.324 4.444 4.120 0.000 0.000 0.271 336 V C 1.369 177.468 176.094 0.009 0.000 1.248 336 V CA 0.215 62.518 62.300 0.005 0.000 1.156 336 V CB -1.007 30.819 31.823 0.003 0.000 0.870 336 V HN 0.768 nan 8.190 nan 0.000 0.453 337 G N 1.025 109.831 108.800 0.011 0.000 2.484 337 G HA2 0.206 4.166 3.960 0.000 0.000 0.235 337 G HA3 0.206 4.166 3.960 0.000 0.000 0.235 337 G C 0.001 174.905 174.900 0.006 0.000 1.282 337 G CA -0.193 44.913 45.100 0.010 0.000 0.857 337 G HN 0.424 nan 8.290 nan 0.000 0.571 338 E N 1.405 121.608 120.200 0.006 0.000 2.442 338 E HA -0.002 4.348 4.350 0.000 0.000 0.262 338 E C 1.333 177.934 176.600 0.003 0.000 1.004 338 E CA 0.044 56.447 56.400 0.004 0.000 0.928 338 E CB 0.909 30.611 29.700 0.004 0.000 0.937 338 E HN 0.639 nan 8.360 nan 0.000 0.446 339 E N 1.832 122.033 120.200 0.002 0.000 2.118 339 E HA -0.201 4.149 4.350 0.000 0.000 0.195 339 E C 1.761 178.361 176.600 0.000 0.000 0.992 339 E CA 1.657 58.057 56.400 0.001 0.000 0.804 339 E CB -0.079 29.621 29.700 0.000 0.000 0.741 339 E HN 0.604 nan 8.360 nan 0.000 0.458 340 A N 0.994 123.814 122.820 0.000 0.000 1.933 340 A HA -0.084 4.236 4.320 0.000 0.000 0.218 340 A C 2.350 179.934 177.584 -0.001 0.000 1.175 340 A CA 1.724 53.761 52.037 -0.000 0.000 0.628 340 A CB -0.728 18.272 19.000 -0.000 0.000 0.814 340 A HN 0.296 nan 8.150 nan 0.000 0.444 341 A N -0.170 122.650 122.820 -0.000 0.000 1.929 341 A HA 0.003 4.323 4.320 0.000 0.000 0.216 341 A C 2.094 179.677 177.584 -0.002 0.000 1.176 341 A CA 1.340 53.376 52.037 -0.001 0.000 0.628 341 A CB -0.527 18.473 19.000 0.000 0.000 0.816 341 A HN 0.487 nan 8.150 nan 0.000 0.444 342 I N -0.616 119.954 120.570 -0.001 0.000 2.179 342 I HA -0.260 3.910 4.170 0.000 0.000 0.242 342 I C 2.689 178.804 176.117 -0.003 0.000 1.088 342 I CA 1.131 62.430 61.300 -0.002 0.000 1.357 342 I CB -0.343 37.657 38.000 0.000 0.000 1.051 342 I HN 0.337 nan 8.210 nan 0.000 0.409 343 Q N 0.578 120.377 119.800 -0.002 0.000 2.170 343 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 343 Q C 2.323 178.320 176.000 -0.004 0.000 0.976 343 Q CA 1.726 57.527 55.803 -0.003 0.000 0.858 343 Q CB -0.529 28.208 28.738 -0.002 0.000 0.907 343 Q HN 0.630 nan 8.270 nan 0.000 0.433 344 G N 0.815 109.613 108.800 -0.004 0.000 2.418 344 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 344 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 344 G C 1.634 176.531 174.900 -0.006 0.000 1.158 344 G CA 0.954 46.051 45.100 -0.004 0.000 0.771 344 G HN 0.246 nan 8.290 nan 0.000 0.545 345 R N 0.220 120.716 120.500 -0.007 0.000 2.075 345 R HA 0.025 4.365 4.340 0.000 0.000 0.232 345 R C 2.588 178.882 176.300 -0.010 0.000 1.126 345 R CA 1.406 57.500 56.100 -0.009 0.000 0.963 345 R CB -0.906 29.388 30.300 -0.011 0.000 0.858 345 R HN 0.191 nan 8.270 nan 0.000 0.435 346 V N 0.934 120.843 119.914 -0.008 0.000 2.332 346 V HA -0.239 3.881 4.120 0.000 0.000 0.248 346 V C 2.350 178.440 176.094 -0.008 0.000 1.055 346 V CA 2.006 64.301 62.300 -0.008 0.000 1.038 346 V CB -0.965 30.854 31.823 -0.006 0.000 0.651 346 V HN 0.560 nan 8.190 nan 0.000 0.450 347 A N -0.797 122.020 122.820 -0.006 0.000 1.933 347 A HA -0.317 4.003 4.320 0.000 0.000 0.218 347 A C 2.265 179.845 177.584 -0.006 0.000 1.175 347 A CA 2.141 54.175 52.037 -0.006 0.000 0.628 347 A CB -0.551 18.447 19.000 -0.004 0.000 0.814 347 A HN 0.633 nan 8.150 nan 0.000 0.444 348 Q N -0.264 119.532 119.800 -0.007 0.000 2.084 348 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 348 Q C 1.940 177.934 176.000 -0.010 0.000 0.978 348 Q CA 1.854 57.653 55.803 -0.008 0.000 0.844 348 Q CB -0.263 28.469 28.738 -0.009 0.000 0.898 348 Q HN 0.710 nan 8.270 nan 0.000 0.426 349 I N 0.146 120.709 120.570 -0.012 0.000 2.315 349 I HA -0.260 3.910 4.170 0.000 0.000 0.248 349 I C 2.582 178.692 176.117 -0.012 0.000 1.117 349 I CA 0.969 62.261 61.300 -0.014 0.000 1.404 349 I CB -0.282 37.708 38.000 -0.017 0.000 1.071 349 I HN 0.178 nan 8.210 nan 0.000 0.419 350 R N 0.132 120.626 120.500 -0.010 0.000 2.081 350 R HA -0.210 4.130 4.340 0.000 0.000 0.235 350 R C 2.482 178.778 176.300 -0.006 0.000 1.131 350 R CA 1.695 57.790 56.100 -0.008 0.000 0.960 350 R CB -0.492 29.804 30.300 -0.006 0.000 0.856 350 R HN 0.307 nan 8.270 nan 0.000 0.436 351 Q N 0.772 120.569 119.800 -0.006 0.000 2.124 351 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 351 Q C 1.980 177.978 176.000 -0.004 0.000 0.977 351 Q CA 1.743 57.543 55.803 -0.004 0.000 0.850 351 Q CB -0.087 28.649 28.738 -0.004 0.000 0.901 351 Q HN 0.568 nan 8.270 nan 0.000 0.429 352 Q N -0.618 119.178 119.800 -0.006 0.000 2.119 352 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 352 Q C 2.208 178.205 176.000 -0.005 0.000 0.972 352 Q CA 1.654 57.454 55.803 -0.005 0.000 0.847 352 Q CB -0.220 28.512 28.738 -0.009 0.000 0.903 352 Q HN 0.562 nan 8.270 nan 0.000 0.433 353 I N 0.835 121.401 120.570 -0.007 0.000 2.226 353 I HA -0.265 3.905 4.170 0.000 0.000 0.245 353 I C 2.157 178.273 176.117 -0.002 0.000 1.100 353 I CA 0.945 62.241 61.300 -0.007 0.000 1.374 353 I CB -0.145 37.850 38.000 -0.009 0.000 1.057 353 I HN 0.146 nan 8.210 nan 0.000 0.413 354 E N 0.779 120.978 120.200 -0.002 0.000 2.110 354 E HA -0.209 4.141 4.350 0.000 0.000 0.193 354 E C 1.927 178.529 176.600 0.003 0.000 0.988 354 E CA 1.220 57.620 56.400 0.001 0.000 0.804 354 E CB -0.177 29.523 29.700 0.000 0.000 0.745 354 E HN 0.575 nan 8.360 nan 0.000 0.458 355 E N 0.292 120.493 120.200 0.002 0.000 2.442 355 E HA 0.153 4.503 4.350 0.000 0.000 0.195 355 E C 0.471 177.075 176.600 0.007 0.000 1.030 355 E CA 0.035 56.438 56.400 0.004 0.000 0.869 355 E CB 0.341 30.043 29.700 0.003 0.000 0.857 355 E HN 0.072 nan 8.360 nan 0.000 0.505 356 A N 1.178 124.003 122.820 0.007 0.000 2.466 356 A HA 0.100 4.420 4.320 0.000 0.000 0.238 356 A C 1.089 178.683 177.584 0.018 0.000 1.074 356 A CA 0.372 52.416 52.037 0.013 0.000 0.774 356 A CB 0.165 19.171 19.000 0.010 0.000 1.015 356 A HN 0.202 nan 8.150 nan 0.000 0.498 357 T N -1.871 112.698 114.554 0.025 0.000 3.129 357 T HA 0.457 4.807 4.350 0.000 0.000 0.267 357 T C 0.209 174.930 174.700 0.035 0.000 1.018 357 T CA 0.406 62.521 62.100 0.026 0.000 0.903 357 T CB -0.859 68.022 68.868 0.023 0.000 1.067 357 T HN 1.540 nan 8.240 nan 0.000 0.549 358 S N -0.759 114.969 115.700 0.046 0.000 2.596 358 S HA 0.479 4.949 4.470 0.000 0.000 0.270 358 S C -0.550 174.091 174.600 0.068 0.000 1.155 358 S CA -0.696 57.541 58.200 0.062 0.000 0.827 358 S CB 1.581 64.835 63.200 0.090 0.000 1.130 358 S HN -0.110 nan 8.310 nan 0.000 0.467 359 D N 0.363 120.809 120.400 0.076 0.000 2.117 359 D HA -0.016 4.624 4.640 0.000 0.000 0.198 359 D C 1.422 177.781 176.300 0.099 0.000 0.982 359 D CA 1.471 55.513 54.000 0.070 0.000 0.828 359 D CB -0.440 40.398 40.800 0.064 0.000 0.967 359 D HN 0.613 nan 8.370 nan 0.000 0.464 360 Y N 2.064 122.370 120.300 0.009 0.000 2.097 360 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 360 Y C 1.697 177.605 175.900 0.013 0.000 1.152 360 Y CA 1.787 59.894 58.100 0.012 0.000 1.136 360 Y CB -0.210 38.257 38.460 0.012 0.000 0.975 360 Y HN -0.121 nan 8.280 nan 0.000 0.498 361 D N -0.461 119.985 120.400 0.077 0.000 2.117 361 D HA -0.141 4.499 4.640 0.000 0.000 0.197 361 D C 2.323 178.586 176.300 -0.063 0.000 0.987 361 D CA 1.304 55.290 54.000 -0.024 0.000 0.829 361 D CB -0.326 40.502 40.800 0.047 0.000 0.961 361 D HN 0.383 nan 8.370 nan 0.000 0.460 362 R N 0.555 121.041 120.500 -0.025 0.000 2.096 362 R HA -0.105 4.235 4.340 0.000 0.000 0.235 362 R C 2.300 178.568 176.300 -0.053 0.000 1.127 362 R CA 1.110 57.194 56.100 -0.028 0.000 0.968 362 R CB -0.204 30.092 30.300 -0.005 0.000 0.861 362 R HN 0.072 nan 8.270 nan 0.000 0.440 363 E N 0.767 120.923 120.200 -0.073 0.000 2.107 363 E HA -0.110 4.241 4.350 0.000 0.000 0.191 363 E C 1.719 178.243 176.600 -0.127 0.000 0.982 363 E CA 1.008 57.358 56.400 -0.083 0.000 0.809 363 E CB 0.033 29.692 29.700 -0.068 0.000 0.756 363 E HN 0.216 nan 8.360 nan 0.000 0.459 364 K N -0.029 120.242 120.400 -0.215 0.000 2.148 364 K HA 0.040 4.360 4.320 0.000 0.000 0.204 364 K C 2.303 178.835 176.600 -0.113 0.000 1.050 364 K CA 0.872 57.038 56.287 -0.203 0.000 0.942 364 K CB -0.393 31.932 32.500 -0.292 0.000 0.724 364 K HN 0.339 nan 8.250 nan 0.000 0.446 365 L N 0.920 122.090 121.223 -0.089 0.000 2.072 365 L HA -0.183 4.157 4.340 0.000 0.000 0.205 365 L C 2.699 179.542 176.870 -0.044 0.000 1.079 365 L CA 0.960 55.766 54.840 -0.056 0.000 0.752 365 L CB -0.447 41.587 42.059 -0.041 0.000 0.906 365 L HN 0.029 nan 8.230 nan 0.000 0.436 366 Q N -0.584 119.191 119.800 -0.043 0.000 2.124 366 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 366 Q C 2.086 178.069 176.000 -0.029 0.000 0.977 366 Q CA 1.530 57.315 55.803 -0.030 0.000 0.850 366 Q CB -0.477 28.245 28.738 -0.026 0.000 0.901 366 Q HN 0.608 nan 8.270 nan 0.000 0.429 367 E N 0.326 120.503 120.200 -0.039 0.000 2.110 367 E HA -0.225 4.125 4.350 0.000 0.000 0.193 367 E C 2.116 178.702 176.600 -0.023 0.000 0.988 367 E CA 1.157 57.539 56.400 -0.030 0.000 0.804 367 E CB -0.001 29.675 29.700 -0.041 0.000 0.745 367 E HN 0.425 nan 8.360 nan 0.000 0.458 368 R N -0.192 120.289 120.500 -0.032 0.000 2.115 368 R HA -0.054 4.286 4.340 0.000 0.000 0.226 368 R C 2.453 178.742 176.300 -0.018 0.000 1.100 368 R CA 1.032 57.115 56.100 -0.027 0.000 0.980 368 R CB -0.032 30.245 30.300 -0.038 0.000 0.875 368 R HN 0.084 nan 8.270 nan 0.000 0.445 369 V N 0.989 120.892 119.914 -0.018 0.000 2.358 369 V HA -0.221 3.899 4.120 0.000 0.000 0.246 369 V C 2.410 178.500 176.094 -0.007 0.000 1.047 369 V CA 1.964 64.257 62.300 -0.012 0.000 1.035 369 V CB -0.638 31.177 31.823 -0.012 0.000 0.658 369 V HN 0.391 nan 8.190 nan 0.000 0.452 370 A N -0.253 122.563 122.820 -0.006 0.000 1.902 370 A HA -0.253 4.067 4.320 0.000 0.000 0.217 370 A C 2.288 179.875 177.584 0.005 0.000 1.181 370 A CA 2.029 54.065 52.037 -0.001 0.000 0.623 370 A CB -0.436 18.562 19.000 -0.002 0.000 0.818 370 A HN 0.545 nan 8.150 nan 0.000 0.443 371 K N -0.571 119.833 120.400 0.008 0.000 2.057 371 K HA -0.038 4.282 4.320 0.000 0.000 0.207 371 K C 1.866 178.477 176.600 0.019 0.000 1.049 371 K CA 1.363 57.663 56.287 0.021 0.000 0.931 371 K CB -0.344 32.173 32.500 0.028 0.000 0.714 371 K HN 0.454 nan 8.250 nan 0.000 0.440 372 L N 0.343 121.571 121.223 0.008 0.000 2.056 372 L HA -0.169 4.171 4.340 0.000 0.000 0.207 372 L C 2.528 179.402 176.870 0.007 0.000 1.078 372 L CA 1.116 55.960 54.840 0.007 0.000 0.749 372 L CB -0.474 41.584 42.059 -0.001 0.000 0.901 372 L HN 0.207 nan 8.230 nan 0.000 0.433 373 A N 0.081 122.903 122.820 0.004 0.000 1.940 373 A HA -0.163 4.157 4.320 0.000 0.000 0.219 373 A C 2.349 179.936 177.584 0.005 0.000 1.176 373 A CA 1.756 53.795 52.037 0.003 0.000 0.631 373 A CB -1.244 17.757 19.000 0.001 0.000 0.814 373 A HN 0.471 nan 8.150 nan 0.000 0.446 374 G N -0.867 107.938 108.800 0.008 0.000 2.443 374 G HA2 0.090 4.050 3.960 0.000 0.000 0.219 374 G HA3 0.090 4.050 3.960 0.000 0.000 0.219 374 G C 1.316 176.222 174.900 0.010 0.000 1.131 374 G CA 1.091 46.196 45.100 0.008 0.000 0.775 374 G HN 0.735 nan 8.290 nan 0.000 0.547 375 G N 0.088 108.897 108.800 0.015 0.000 2.880 375 G HA2 0.303 4.263 3.960 0.000 0.000 0.209 375 G HA3 0.303 4.263 3.960 0.000 0.000 0.209 375 G C 0.909 175.815 174.900 0.010 0.000 1.157 375 G CA 0.675 45.785 45.100 0.016 0.000 0.779 375 G HN 0.601 nan 8.290 nan 0.000 0.539 376 V N 0.000 119.918 119.914 0.006 0.000 2.409 376 V HA 0.000 4.120 4.120 0.000 0.000 0.244 376 V CA 0.000 62.302 62.300 0.004 0.000 1.235 376 V CB 0.000 31.824 31.823 0.002 0.000 1.184 376 V HN 0.000 nan 8.190 nan 0.000 0.556