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 2hy8_1_1 DATA FIRST_RESID 249 DATA SEQUENCE SDEEILEKLR SIVSVGDPKK KYTRFEKIGQ GASGTVYTAM DVATGQEVAI DATA SEQUENCE RQMNLQQQPK KELIINEILV MRENKNPNIV NYLDSYLVGD ELWVVMEYLA DATA SEQUENCE GGSLTDVVTE TCMDEGQIAA VCRECLQALE FLHSNQVIHR DIKSDNILLG DATA SEQUENCE MDGSVKLTDF GFCAQITPEQ SKRSEMVGTP YWMAPEVVTR KAYGPKVDIW DATA SEQUENCE SLGIMAIEMI EGEPPYLNEN PLRALYLIAT NGTPELQNPE KLSAIFRDFL DATA SEQUENCE NRCLDMDVEK RGSAKELLQH QFLKIAKPLS SLTPLIAAAK EAT 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 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.604 174.600 0.007 0.000 1.055 249 S CA 0.000 58.203 58.200 0.005 0.000 1.107 249 S CB 0.000 63.203 63.200 0.005 0.000 0.593 250 D N 1.414 121.819 120.400 0.009 0.000 2.280 250 D HA -0.011 4.629 4.640 -0.001 0.000 0.206 250 D C 1.718 178.025 176.300 0.012 0.000 0.988 250 D CA 2.863 56.869 54.000 0.011 0.000 0.886 250 D CB -0.936 39.871 40.800 0.013 0.000 0.914 250 D HN 1.070 nan 8.370 nan 0.000 0.473 251 E N -0.702 119.505 120.200 0.010 0.000 2.021 251 E HA 0.153 4.502 4.350 -0.001 0.000 0.189 251 E C 2.359 178.965 176.600 0.009 0.000 0.980 251 E CA 1.709 58.115 56.400 0.010 0.000 0.803 251 E CB -1.328 28.377 29.700 0.009 0.000 0.766 251 E HN 0.846 nan 8.360 nan 0.000 0.449 252 E N 0.461 120.666 120.200 0.007 0.000 2.204 252 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 252 E C 2.016 178.620 176.600 0.006 0.000 0.990 252 E CA 1.236 57.639 56.400 0.006 0.000 0.821 252 E CB -0.675 29.027 29.700 0.004 0.000 0.750 252 E HN 0.666 nan 8.360 nan 0.000 0.477 253 I N -0.430 120.145 120.570 0.007 0.000 2.406 253 I HA -0.087 4.083 4.170 -0.001 0.000 0.249 253 I C 2.634 178.758 176.117 0.012 0.000 1.122 253 I CA 0.690 61.994 61.300 0.007 0.000 1.431 253 I CB -0.001 38.004 38.000 0.008 0.000 1.087 253 I HN 0.216 nan 8.210 nan 0.000 0.424 254 L N 0.312 121.544 121.223 0.015 0.000 2.141 254 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 254 L C 2.575 179.456 176.870 0.018 0.000 1.094 254 L CA 1.052 55.904 54.840 0.020 0.000 0.763 254 L CB -0.350 41.722 42.059 0.022 0.000 0.908 254 L HN 0.217 nan 8.230 nan 0.000 0.437 255 E N -0.021 120.186 120.200 0.013 0.000 2.152 255 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 255 E C 1.983 178.588 176.600 0.008 0.000 0.983 255 E CA 0.795 57.202 56.400 0.010 0.000 0.818 255 E CB 0.064 29.768 29.700 0.008 0.000 0.758 255 E HN 0.234 nan 8.360 nan 0.000 0.467 256 K N 1.373 121.777 120.400 0.007 0.000 2.002 256 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 256 K C 2.161 178.764 176.600 0.006 0.000 1.048 256 K CA 1.032 57.321 56.287 0.004 0.000 0.930 256 K CB -0.612 31.889 32.500 0.001 0.000 0.714 256 K HN 0.064 nan 8.250 nan 0.000 0.438 257 L N 0.317 121.548 121.223 0.012 0.000 2.046 257 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 257 L C 2.800 179.681 176.870 0.020 0.000 1.077 257 L CA 1.365 56.216 54.840 0.019 0.000 0.747 257 L CB -0.337 41.742 42.059 0.032 0.000 0.896 257 L HN 0.261 nan 8.230 nan 0.000 0.432 258 R N -0.271 120.240 120.500 0.019 0.000 2.105 258 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 258 R C 2.558 178.862 176.300 0.006 0.000 1.135 258 R CA 1.851 57.960 56.100 0.015 0.000 0.967 258 R CB -0.190 30.119 30.300 0.015 0.000 0.861 258 R HN 0.494 nan 8.270 nan 0.000 0.442 259 S N -0.215 115.487 115.700 0.004 0.000 2.428 259 S HA -0.053 4.417 4.470 -0.001 0.000 0.230 259 S C 1.964 176.562 174.600 -0.003 0.000 1.014 259 S CA 0.660 58.859 58.200 -0.000 0.000 0.957 259 S CB -0.221 62.979 63.200 -0.000 0.000 0.784 259 S HN 0.255 nan 8.310 nan 0.000 0.499 260 I N 2.241 122.810 120.570 -0.000 0.000 2.277 260 I HA 0.002 4.172 4.170 -0.001 0.000 0.243 260 I C 1.366 177.481 176.117 -0.002 0.000 1.094 260 I CA 0.531 61.832 61.300 0.002 0.000 1.393 260 I CB -0.332 37.670 38.000 0.003 0.000 1.078 260 I HN 0.311 nan 8.210 nan 0.000 0.417 261 V N -1.096 118.810 119.914 -0.014 0.000 3.185 261 V HA 0.243 4.363 4.120 -0.001 0.000 0.305 261 V C 0.519 176.534 176.094 -0.132 0.000 1.090 261 V CA -0.811 61.448 62.300 -0.069 0.000 1.107 261 V CB 0.935 32.732 31.823 -0.044 0.000 1.061 261 V HN 0.086 nan 8.190 nan 0.000 0.480 262 S N 1.182 116.697 115.700 -0.308 0.000 2.603 262 S HA 0.492 4.961 4.470 -0.001 0.000 0.268 262 S C 0.099 174.617 174.600 -0.137 0.000 1.317 262 S CA -0.117 57.913 58.200 -0.284 0.000 1.012 262 S CB 1.297 64.189 63.200 -0.514 0.000 0.926 262 S HN 1.410 nan 8.310 nan 0.000 0.539 263 V N 0.123 120.023 119.914 -0.024 0.000 2.953 263 V HA 0.891 5.010 4.120 -0.001 0.000 0.304 263 V C 0.756 176.918 176.094 0.114 0.000 1.073 263 V CA 0.307 62.629 62.300 0.037 0.000 1.064 263 V CB -0.202 31.632 31.823 0.017 0.000 1.047 263 V HN 1.366 nan 8.190 nan 0.000 0.478 264 G N 2.524 111.370 108.800 0.076 0.000 2.660 264 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.215 264 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.215 264 G C -0.884 174.005 174.900 -0.018 0.000 1.345 264 G CA 0.212 45.334 45.100 0.035 0.000 0.877 264 G HN 1.512 nan 8.290 nan 0.000 0.549 265 D N -0.157 120.149 120.400 -0.156 0.000 2.278 265 D HA 0.699 5.338 4.640 -0.001 0.000 0.245 265 D C -0.851 175.101 176.300 -0.581 0.000 1.052 265 D CA -1.812 51.979 54.000 -0.348 0.000 0.834 265 D CB 1.854 42.509 40.800 -0.241 0.000 1.194 265 D HN 0.110 nan 8.370 nan 0.000 0.481 266 P HA 0.032 nan 4.420 nan 0.000 0.227 266 P C 1.221 178.236 177.300 -0.475 0.000 1.161 266 P CA 0.880 63.362 63.100 -1.030 0.000 0.788 266 P CB 0.077 30.839 31.700 -1.563 0.000 0.822 267 K N 0.774 120.917 120.400 -0.429 0.000 2.189 267 K HA -0.244 4.076 4.320 -0.001 0.000 0.207 267 K C 2.188 178.759 176.600 -0.049 0.000 1.046 267 K CA 2.543 58.774 56.287 -0.092 0.000 0.928 267 K CB -2.080 30.370 32.500 -0.084 0.000 0.720 267 K HN 0.396 nan 8.250 nan 0.000 0.458 268 K N -0.095 120.226 120.400 -0.132 0.000 2.400 268 K HA 0.276 4.596 4.320 -0.001 0.000 0.194 268 K C 2.479 178.989 176.600 -0.149 0.000 1.033 268 K CA 1.422 57.643 56.287 -0.109 0.000 1.021 268 K CB -0.698 31.733 32.500 -0.116 0.000 0.808 268 K HN 0.749 nan 8.250 nan 0.000 0.505 269 K N -0.417 119.838 120.400 -0.242 0.000 2.284 269 K HA 0.315 4.635 4.320 -0.001 0.000 0.198 269 K C 0.249 176.472 176.600 -0.628 0.000 1.048 269 K CA 0.657 56.651 56.287 -0.488 0.000 0.987 269 K CB -0.091 31.973 32.500 -0.726 0.000 0.800 269 K HN 0.597 nan 8.250 nan 0.000 0.486 270 Y N 0.086 120.436 120.300 0.083 0.000 2.499 270 Y HA 0.504 5.054 4.550 -0.000 0.000 0.347 270 Y C 0.641 176.713 175.900 0.287 0.000 0.987 270 Y CA -0.879 57.309 58.100 0.145 0.000 1.044 270 Y CB 2.641 41.181 38.460 0.134 0.000 1.245 270 Y HN 0.133 nan 8.280 nan 0.000 0.461 271 T N -2.730 112.017 114.554 0.322 0.000 2.724 271 T HA 0.706 5.055 4.350 -0.001 0.000 0.274 271 T C 0.395 175.240 174.700 0.242 0.000 0.984 271 T CA -0.588 61.694 62.100 0.302 0.000 1.024 271 T CB 0.951 69.908 68.868 0.149 0.000 1.320 271 T HN 1.161 nan 8.240 nan 0.000 0.555 272 R N -0.803 119.828 120.500 0.217 0.000 3.109 272 R HA -0.122 4.217 4.340 -0.001 0.000 0.241 272 R C -0.266 176.115 176.300 0.136 0.000 0.882 272 R CA 0.796 56.983 56.100 0.146 0.000 0.604 272 R CB -3.078 27.258 30.300 0.060 0.000 1.040 272 R HN 0.537 nan 8.270 nan 0.000 0.480 273 F N 0.518 120.468 119.950 0.000 0.000 2.518 273 F HA 0.400 4.926 4.527 -0.000 0.000 0.359 273 F C 1.155 176.989 175.800 0.058 0.000 1.118 273 F CA 0.351 58.347 58.000 -0.006 0.000 1.287 273 F CB 1.276 40.202 39.000 -0.124 0.000 1.132 273 F HN 0.545 nan 8.300 nan 0.000 0.587 274 E N 2.120 122.447 120.200 0.212 0.000 2.294 274 E HA 0.143 4.493 4.350 -0.001 0.000 0.272 274 E C -1.000 175.674 176.600 0.123 0.000 0.896 274 E CA -1.031 55.457 56.400 0.147 0.000 0.802 274 E CB 1.949 31.660 29.700 0.019 0.000 1.267 274 E HN 0.405 nan 8.360 nan 0.000 0.406 275 K N 3.879 124.326 120.400 0.078 0.000 2.451 275 K HA 0.115 4.435 4.320 -0.001 0.000 0.280 275 K C 0.691 177.199 176.600 -0.153 0.000 1.020 275 K CA 0.305 56.453 56.287 -0.231 0.000 1.008 275 K CB 0.389 32.729 32.500 -0.266 0.000 0.917 275 K HN 0.688 nan 8.250 nan 0.000 0.478 276 I N 0.130 120.589 120.570 -0.184 0.000 4.338 276 I HA 0.428 4.598 4.170 -0.001 0.000 0.329 276 I C 0.376 176.447 176.117 -0.076 0.000 1.378 276 I CA -0.533 60.716 61.300 -0.084 0.000 1.170 276 I CB 1.040 39.023 38.000 -0.028 0.000 1.206 276 I HN 0.658 nan 8.210 nan 0.000 0.432 277 G N 0.774 109.493 108.800 -0.135 0.000 2.322 277 G HA2 0.603 4.563 3.960 -0.001 0.000 0.295 277 G HA3 0.603 4.563 3.960 -0.001 0.000 0.295 277 G C -1.943 172.885 174.900 -0.121 0.000 1.369 277 G CA 0.226 45.270 45.100 -0.093 0.000 0.821 277 G HN 0.498 nan 8.290 nan 0.000 0.536 278 Q N -1.642 118.118 119.800 -0.067 0.000 2.426 278 Q HA 0.918 5.257 4.340 -0.001 0.000 0.278 278 Q C -0.147 175.848 176.000 -0.009 0.000 1.007 278 Q CA 0.227 55.998 55.803 -0.054 0.000 0.850 278 Q CB 1.506 30.208 28.738 -0.060 0.000 1.427 278 Q HN 2.590 nan 8.270 nan 0.000 0.391 279 G N -1.153 107.652 108.800 0.007 0.000 2.749 279 G HA2 0.777 4.736 3.960 -0.001 0.000 0.300 279 G HA3 0.777 4.736 3.960 -0.001 0.000 0.300 279 G C 0.675 175.600 174.900 0.041 0.000 1.352 279 G CA 0.281 45.405 45.100 0.039 0.000 0.789 279 G HN 1.718 nan 8.290 nan 0.000 0.509 280 A N -0.566 122.293 122.820 0.065 0.000 2.209 280 A HA 0.231 4.550 4.320 -0.001 0.000 0.212 280 A C 2.061 179.657 177.584 0.021 0.000 1.158 280 A CA 2.171 54.238 52.037 0.050 0.000 0.742 280 A CB -0.456 18.590 19.000 0.077 0.000 0.790 280 A HN 1.385 nan 8.150 nan 0.000 0.472 281 S N -2.237 113.474 115.700 0.018 0.000 2.540 281 S HA 0.512 4.982 4.470 -0.001 0.000 0.218 281 S C 0.835 175.446 174.600 0.018 0.000 0.977 281 S CA 0.515 58.718 58.200 0.004 0.000 0.918 281 S CB -0.130 63.066 63.200 -0.006 0.000 0.806 281 S HN 1.809 nan 8.310 nan 0.000 0.496 282 G N 0.291 109.101 108.800 0.017 0.000 2.331 282 G HA2 0.170 4.130 3.960 -0.001 0.000 0.402 282 G HA3 0.170 4.130 3.960 -0.001 0.000 0.402 282 G C -0.985 173.912 174.900 -0.006 0.000 1.275 282 G CA -0.604 44.504 45.100 0.014 0.000 1.003 282 G HN 0.285 nan 8.290 nan 0.000 0.500 283 T N 0.171 114.717 114.554 -0.013 0.000 2.837 283 T HA 0.596 4.946 4.350 -0.001 0.000 0.285 283 T C 0.158 174.775 174.700 -0.137 0.000 0.984 283 T CA -0.350 61.679 62.100 -0.118 0.000 1.049 283 T CB 1.716 70.485 68.868 -0.165 0.000 0.947 283 T HN 0.871 nan 8.240 nan 0.000 0.472 284 V N 4.079 123.851 119.914 -0.236 0.000 2.435 284 V HA 0.496 4.616 4.120 -0.001 0.000 0.290 284 V C -1.065 174.847 176.094 -0.303 0.000 1.030 284 V CA -0.753 61.466 62.300 -0.136 0.000 0.881 284 V CB 0.604 32.397 31.823 -0.051 0.000 0.983 284 V HN 0.772 nan 8.190 nan 0.000 0.445 285 Y N 1.182 121.429 120.300 -0.088 0.000 2.562 285 Y HA 0.584 5.134 4.550 -0.000 0.000 0.343 285 Y C 0.573 176.312 175.900 -0.268 0.000 1.025 285 Y CA -0.906 57.117 58.100 -0.127 0.000 1.082 285 Y CB 1.967 40.404 38.460 -0.038 0.000 1.264 285 Y HN 0.444 nan 8.280 nan 0.000 0.478 286 T N 1.749 116.198 114.554 -0.175 0.000 2.829 286 T HA 0.817 5.166 4.350 -0.001 0.000 0.282 286 T C -0.752 173.690 174.700 -0.431 0.000 0.990 286 T CA -0.367 61.468 62.100 -0.441 0.000 1.028 286 T CB 0.472 68.992 68.868 -0.580 0.000 0.951 286 T HN 0.771 nan 8.240 nan 0.000 0.460 287 A N 3.331 125.860 122.820 -0.485 0.000 2.594 287 A HA 0.806 5.125 4.320 -0.001 0.000 0.291 287 A C -1.084 176.366 177.584 -0.224 0.000 1.105 287 A CA -0.910 50.811 52.037 -0.527 0.000 0.694 287 A CB 1.673 20.029 19.000 -1.073 0.000 1.291 287 A HN 0.780 nan 8.150 nan 0.000 0.410 288 M N 1.766 121.313 119.600 -0.088 0.000 2.129 288 M HA 0.342 4.821 4.480 -0.001 0.000 0.348 288 M C -0.624 175.760 176.300 0.140 0.000 1.116 288 M CA -0.221 55.097 55.300 0.030 0.000 1.022 288 M CB 0.947 33.561 32.600 0.023 0.000 1.599 288 M HN 0.660 nan 8.290 nan 0.000 0.449 289 D N 4.543 125.039 120.400 0.160 0.000 2.346 289 D HA 0.048 4.688 4.640 -0.001 0.000 0.260 289 D C 0.830 177.114 176.300 -0.027 0.000 1.252 289 D CA 0.048 54.100 54.000 0.087 0.000 0.895 289 D CB 1.016 41.878 40.800 0.103 0.000 1.097 289 D HN 0.617 nan 8.370 nan 0.000 0.489 290 V N 4.887 124.742 119.914 -0.099 0.000 2.324 290 V HA -0.296 3.823 4.120 -0.001 0.000 0.250 290 V C 2.345 178.399 176.094 -0.065 0.000 1.060 290 V CA 2.348 64.606 62.300 -0.070 0.000 1.042 290 V CB -0.756 31.012 31.823 -0.092 0.000 0.650 290 V HN 0.716 nan 8.190 nan 0.000 0.450 291 A N 0.722 123.485 122.820 -0.095 0.000 1.832 291 A HA -0.180 4.140 4.320 -0.001 0.000 0.214 291 A C 2.515 180.078 177.584 -0.035 0.000 1.204 291 A CA 2.458 54.456 52.037 -0.065 0.000 0.606 291 A CB -1.157 17.795 19.000 -0.079 0.000 0.849 291 A HN 0.595 nan 8.150 nan 0.000 0.445 292 T N -4.097 110.441 114.554 -0.027 0.000 2.942 292 T HA 0.336 4.685 4.350 -0.001 0.000 0.265 292 T C 1.534 176.238 174.700 0.007 0.000 1.062 292 T CA 1.449 63.547 62.100 -0.004 0.000 1.139 292 T CB -0.258 68.616 68.868 0.010 0.000 0.883 292 T HN 1.877 nan 8.240 nan 0.000 0.468 293 G N 1.014 109.821 108.800 0.011 0.000 2.157 293 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.239 293 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.239 293 G C -0.156 174.766 174.900 0.036 0.000 0.982 293 G CA 0.193 45.305 45.100 0.020 0.000 0.650 293 G HN 0.959 nan 8.290 nan 0.000 0.527 294 Q N 0.559 120.389 119.800 0.050 0.000 2.286 294 Q HA 0.483 4.823 4.340 -0.001 0.000 0.257 294 Q C 0.045 176.093 176.000 0.080 0.000 0.941 294 Q CA -0.369 55.474 55.803 0.066 0.000 0.912 294 Q CB 0.559 29.340 28.738 0.071 0.000 1.192 294 Q HN 0.464 nan 8.270 nan 0.000 0.410 295 E N 3.205 123.454 120.200 0.081 0.000 2.259 295 E HA 0.294 4.644 4.350 -0.001 0.000 0.281 295 E C -0.765 175.884 176.600 0.081 0.000 1.037 295 E CA -0.557 55.877 56.400 0.057 0.000 0.854 295 E CB 0.955 30.710 29.700 0.092 0.000 1.051 295 E HN 0.505 nan 8.360 nan 0.000 0.409 296 V N 0.684 120.586 119.914 -0.020 0.000 3.158 296 V HA 0.909 5.028 4.120 -0.001 0.000 0.315 296 V C -0.664 175.358 176.094 -0.120 0.000 1.148 296 V CA -0.865 61.429 62.300 -0.011 0.000 1.042 296 V CB 1.604 33.399 31.823 -0.047 0.000 1.101 296 V HN 0.678 nan 8.190 nan 0.000 0.448 297 A N 1.990 124.794 122.820 -0.027 0.000 2.273 297 A HA 0.853 5.173 4.320 -0.001 0.000 0.315 297 A C -0.602 176.956 177.584 -0.045 0.000 1.256 297 A CA -0.530 51.489 52.037 -0.029 0.000 0.851 297 A CB 0.114 19.189 19.000 0.125 0.000 1.172 297 A HN 0.811 nan 8.150 nan 0.000 0.508 298 I N 2.661 123.183 120.570 -0.081 0.000 2.389 298 I HA 0.408 4.578 4.170 -0.001 0.000 0.288 298 I C 0.368 176.530 176.117 0.074 0.000 0.999 298 I CA -0.518 60.764 61.300 -0.029 0.000 1.129 298 I CB 1.655 39.578 38.000 -0.129 0.000 1.288 298 I HN 0.686 nan 8.210 nan 0.000 0.444 299 R N 6.685 127.234 120.500 0.082 0.000 2.255 299 R HA 0.407 4.747 4.340 -0.001 0.000 0.326 299 R C -0.985 175.327 176.300 0.020 0.000 0.986 299 R CA -0.453 55.694 56.100 0.079 0.000 0.847 299 R CB 1.136 31.485 30.300 0.082 0.000 1.111 299 R HN 0.645 nan 8.270 nan 0.000 0.452 300 Q N 4.510 124.300 119.800 -0.017 0.000 2.316 300 Q HA 0.386 4.726 4.340 -0.001 0.000 0.264 300 Q C -0.719 175.256 176.000 -0.041 0.000 0.987 300 Q CA -0.467 55.228 55.803 -0.181 0.000 0.852 300 Q CB 2.787 31.268 28.738 -0.428 0.000 1.287 300 Q HN 0.519 nan 8.270 nan 0.000 0.448 301 M N 2.553 122.146 119.600 -0.011 0.000 2.433 301 M HA 0.346 4.826 4.480 -0.001 0.000 0.290 301 M C -1.715 174.613 176.300 0.046 0.000 1.173 301 M CA -0.614 54.702 55.300 0.027 0.000 0.905 301 M CB 2.124 34.749 32.600 0.042 0.000 1.692 301 M HN 0.516 nan 8.290 nan 0.000 0.462 302 N N 4.544 123.267 118.700 0.038 0.000 2.414 302 N HA 0.261 5.000 4.740 -0.001 0.000 0.256 302 N C 0.634 176.171 175.510 0.044 0.000 1.029 302 N CA -0.048 53.030 53.050 0.047 0.000 0.948 302 N CB 1.002 39.510 38.487 0.035 0.000 1.102 302 N HN 0.842 nan 8.380 nan 0.000 0.496 303 L N 3.421 124.676 121.223 0.054 0.000 2.012 303 L HA -0.303 4.037 4.340 -0.001 0.000 0.210 303 L C 2.897 179.786 176.870 0.033 0.000 1.073 303 L CA 2.064 56.931 54.840 0.044 0.000 0.748 303 L CB -0.928 41.161 42.059 0.051 0.000 0.891 303 L HN 0.645 nan 8.230 nan 0.000 0.431 304 Q N 0.231 120.052 119.800 0.034 0.000 2.118 304 Q HA -0.291 4.048 4.340 -0.001 0.000 0.211 304 Q C 1.873 177.886 176.000 0.023 0.000 0.998 304 Q CA 2.366 58.185 55.803 0.027 0.000 0.872 304 Q CB -1.496 27.258 28.738 0.026 0.000 0.925 304 Q HN 0.694 nan 8.270 nan 0.000 0.414 305 Q N 0.067 119.881 119.800 0.024 0.000 3.135 305 Q HA 0.578 4.917 4.340 -0.001 0.000 0.344 305 Q C -0.110 175.902 176.000 0.019 0.000 1.321 305 Q CA 0.122 55.938 55.803 0.020 0.000 1.050 305 Q CB 0.310 29.060 28.738 0.020 0.000 1.498 305 Q HN 0.618 nan 8.270 nan 0.000 0.503 306 Q N 0.037 119.847 119.800 0.017 0.000 2.309 306 Q HA 0.412 4.752 4.340 -0.001 0.000 0.254 306 Q C -2.360 173.645 176.000 0.009 0.000 0.938 306 Q CA -1.794 54.017 55.803 0.013 0.000 0.789 306 Q CB 2.338 31.084 28.738 0.015 0.000 1.313 306 Q HN 0.334 nan 8.270 nan 0.000 0.438 307 P HA -0.142 nan 4.420 nan 0.000 0.210 307 P C -0.816 176.484 177.300 -0.000 0.000 1.185 307 P CA 1.286 64.390 63.100 0.006 0.000 0.924 307 P CB 0.333 32.038 31.700 0.009 0.000 0.786 308 K N 0.414 120.808 120.400 -0.010 0.000 2.296 308 K HA 0.164 4.484 4.320 -0.001 0.000 0.257 308 K C 0.914 177.500 176.600 -0.023 0.000 1.088 308 K CA -0.119 56.157 56.287 -0.018 0.000 0.980 308 K CB 0.410 32.891 32.500 -0.031 0.000 1.430 308 K HN -0.094 nan 8.250 nan 0.000 0.441 309 K N 1.679 122.072 120.400 -0.012 0.000 2.097 309 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 309 K C 1.012 177.603 176.600 -0.016 0.000 1.050 309 K CA 1.165 57.446 56.287 -0.009 0.000 0.938 309 K CB 0.266 32.767 32.500 0.001 0.000 0.718 309 K HN 0.486 nan 8.250 nan 0.000 0.442 310 E N 1.302 121.492 120.200 -0.017 0.000 2.085 310 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 310 E C 2.235 178.815 176.600 -0.033 0.000 0.994 310 E CA 0.880 57.268 56.400 -0.021 0.000 0.801 310 E CB -0.436 29.254 29.700 -0.016 0.000 0.743 310 E HN 0.318 nan 8.360 nan 0.000 0.453 311 L N 0.251 121.445 121.223 -0.048 0.000 2.083 311 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 311 L C 2.609 179.430 176.870 -0.080 0.000 1.083 311 L CA 0.581 55.375 54.840 -0.077 0.000 0.752 311 L CB -0.437 41.549 42.059 -0.122 0.000 0.899 311 L HN 0.106 nan 8.230 nan 0.000 0.433 312 I N 0.182 120.714 120.570 -0.063 0.000 2.353 312 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 312 I C 2.245 178.337 176.117 -0.041 0.000 1.119 312 I CA 1.412 62.683 61.300 -0.047 0.000 1.417 312 I CB -0.086 37.901 38.000 -0.021 0.000 1.078 312 I HN 0.054 nan 8.210 nan 0.000 0.421 313 I N 0.746 121.295 120.570 -0.035 0.000 2.179 313 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 313 I C 2.410 178.494 176.117 -0.055 0.000 1.088 313 I CA 1.674 62.951 61.300 -0.037 0.000 1.357 313 I CB -0.767 37.218 38.000 -0.024 0.000 1.051 313 I HN 0.430 nan 8.210 nan 0.000 0.409 314 N N 1.189 119.860 118.700 -0.048 0.000 2.166 314 N HA -0.280 4.460 4.740 -0.001 0.000 0.186 314 N C 1.861 177.336 175.510 -0.058 0.000 1.019 314 N CA 1.675 54.697 53.050 -0.046 0.000 0.856 314 N CB -0.041 38.427 38.487 -0.031 0.000 0.993 314 N HN 0.447 nan 8.380 nan 0.000 0.426 315 E N 0.523 120.689 120.200 -0.056 0.000 2.051 315 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 315 E C 2.226 178.744 176.600 -0.135 0.000 0.991 315 E CA 1.093 57.467 56.400 -0.044 0.000 0.799 315 E CB -0.071 29.613 29.700 -0.026 0.000 0.748 315 E HN 0.451 nan 8.360 nan 0.000 0.449 316 I N 0.966 121.433 120.570 -0.172 0.000 2.202 316 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 316 I C 2.492 178.381 176.117 -0.380 0.000 1.091 316 I CA 0.851 61.946 61.300 -0.342 0.000 1.368 316 I CB -0.261 37.596 38.000 -0.237 0.000 1.058 316 I HN 0.207 nan 8.210 nan 0.000 0.410 317 L N -0.038 121.058 121.223 -0.211 0.000 2.083 317 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 317 L C 2.604 179.378 176.870 -0.159 0.000 1.083 317 L CA 0.939 55.683 54.840 -0.159 0.000 0.752 317 L CB -0.633 41.373 42.059 -0.089 0.000 0.899 317 L HN 0.113 nan 8.230 nan 0.000 0.433 318 V N -0.269 119.548 119.914 -0.162 0.000 2.307 318 V HA -0.289 3.831 4.120 -0.001 0.000 0.245 318 V C 2.521 178.456 176.094 -0.265 0.000 1.045 318 V CA 1.751 63.954 62.300 -0.162 0.000 1.024 318 V CB -0.316 31.440 31.823 -0.111 0.000 0.651 318 V HN 0.373 nan 8.190 nan 0.000 0.449 319 M N -0.719 118.654 119.600 -0.379 0.000 2.117 319 M HA -0.207 4.272 4.480 -0.001 0.000 0.262 319 M C 2.449 178.622 176.300 -0.213 0.000 1.065 319 M CA 1.875 56.938 55.300 -0.395 0.000 1.114 319 M CB -0.590 31.767 32.600 -0.404 0.000 1.361 319 M HN 0.207 nan 8.290 nan 0.000 0.408 320 R N 0.633 120.969 120.500 -0.273 0.000 2.083 320 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 320 R C 1.156 177.463 176.300 0.011 0.000 1.137 320 R CA 1.408 57.479 56.100 -0.049 0.000 0.951 320 R CB 0.072 30.326 30.300 -0.076 0.000 0.851 320 R HN 0.274 nan 8.270 nan 0.000 0.434 321 E N 0.001 120.185 120.200 -0.027 0.000 2.444 321 E HA 0.076 4.425 4.350 -0.001 0.000 0.191 321 E C -0.430 176.206 176.600 0.061 0.000 1.041 321 E CA 0.122 56.532 56.400 0.016 0.000 0.883 321 E CB 0.566 30.266 29.700 -0.000 0.000 1.024 321 E HN 0.327 nan 8.360 nan 0.000 0.470 322 N N 1.604 120.347 118.700 0.072 0.000 2.672 322 N HA 0.072 4.812 4.740 -0.001 0.000 0.295 322 N C -0.499 175.164 175.510 0.256 0.000 1.924 322 N CA -0.230 52.971 53.050 0.252 0.000 0.851 322 N CB 0.956 39.537 38.487 0.156 0.000 1.281 322 N HN -0.176 nan 8.380 nan 0.000 0.494 323 K N 1.479 121.949 120.400 0.116 0.000 2.295 323 K HA 0.223 4.543 4.320 -0.001 0.000 0.270 323 K C 0.234 176.667 176.600 -0.278 0.000 1.011 323 K CA 0.081 56.351 56.287 -0.027 0.000 0.953 323 K CB 0.970 33.465 32.500 -0.008 0.000 0.956 323 K HN 0.324 nan 8.250 nan 0.000 0.477 324 N N 2.273 120.782 118.700 -0.319 0.000 2.636 324 N HA 0.146 4.886 4.740 -0.001 0.000 0.261 324 N C -2.500 172.868 175.510 -0.237 0.000 1.195 324 N CA -1.107 51.631 53.050 -0.520 0.000 0.902 324 N CB 1.855 39.752 38.487 -0.982 0.000 1.627 324 N HN -0.023 nan 8.380 nan 0.000 0.491 325 P HA 0.010 nan 4.420 nan 0.000 0.221 325 P C 0.326 177.585 177.300 -0.068 0.000 1.145 325 P CA 1.072 64.110 63.100 -0.104 0.000 0.795 325 P CB 0.221 31.866 31.700 -0.093 0.000 0.775 326 N N -0.806 117.852 118.700 -0.070 0.000 2.251 326 N HA 0.161 4.900 4.740 -0.001 0.000 0.217 326 N C 0.019 175.550 175.510 0.034 0.000 1.124 326 N CA 0.207 53.247 53.050 -0.017 0.000 0.843 326 N CB 0.559 39.041 38.487 -0.008 0.000 1.024 326 N HN 0.243 nan 8.380 nan 0.000 0.501 327 I N 0.948 121.541 120.570 0.039 0.000 2.436 327 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 327 I C 0.077 176.256 176.117 0.103 0.000 1.010 327 I CA -0.912 60.468 61.300 0.132 0.000 1.098 327 I CB 2.628 40.725 38.000 0.163 0.000 1.266 327 I HN -0.335 nan 8.210 nan 0.000 0.434 328 V N 5.398 125.397 119.914 0.142 0.000 2.539 328 V HA -0.139 3.981 4.120 -0.001 0.000 0.300 328 V C 0.613 176.777 176.094 0.116 0.000 1.019 328 V CA 0.347 62.716 62.300 0.114 0.000 1.160 328 V CB -0.039 31.866 31.823 0.138 0.000 0.901 328 V HN 0.696 nan 8.190 nan 0.000 0.481 329 N N 4.180 122.928 118.700 0.081 0.000 2.483 329 N HA 0.033 4.773 4.740 -0.001 0.000 0.264 329 N C -0.718 174.865 175.510 0.121 0.000 1.197 329 N CA -0.038 53.061 53.050 0.081 0.000 0.927 329 N CB 0.261 38.772 38.487 0.040 0.000 1.065 329 N HN 0.627 nan 8.380 nan 0.000 0.461 330 Y N 4.328 124.638 120.300 0.016 0.000 2.336 330 Y HA 0.296 4.845 4.550 -0.001 0.000 0.335 330 Y C 0.332 176.250 175.900 0.030 0.000 1.046 330 Y CA -0.379 57.736 58.100 0.023 0.000 1.198 330 Y CB 0.596 39.054 38.460 -0.004 0.000 1.182 330 Y HN 0.569 nan 8.280 nan 0.000 0.502 331 L N 3.546 124.428 121.223 -0.568 0.000 2.349 331 L HA 0.305 4.644 4.340 -0.001 0.000 0.200 331 L C 0.126 176.595 176.870 -0.667 0.000 1.064 331 L CA 0.353 54.918 54.840 -0.458 0.000 0.821 331 L CB 0.193 42.161 42.059 -0.151 0.000 1.027 331 L HN 0.599 nan 8.230 nan 0.000 0.476 332 D N -1.389 118.560 120.400 -0.751 0.000 2.792 332 D HA 0.368 5.007 4.640 -0.001 0.000 0.335 332 D C -1.629 174.581 176.300 -0.149 0.000 1.353 332 D CA 0.070 53.797 54.000 -0.456 0.000 0.839 332 D CB 2.017 42.712 40.800 -0.175 0.000 1.396 332 D HN 0.014 nan 8.370 nan 0.000 0.479 333 S N -0.385 115.234 115.700 -0.134 0.000 2.547 333 S HA 0.796 5.266 4.470 -0.001 0.000 0.270 333 S C -1.655 172.773 174.600 -0.288 0.000 1.150 333 S CA -0.722 57.512 58.200 0.057 0.000 0.850 333 S CB 1.557 64.888 63.200 0.218 0.000 1.118 333 S HN 0.407 nan 8.310 nan 0.000 0.461 334 Y N -0.156 120.222 120.300 0.131 0.000 2.588 334 Y HA 0.808 5.357 4.550 -0.001 0.000 0.343 334 Y C -1.087 174.845 175.900 0.054 0.000 1.065 334 Y CA -1.178 56.929 58.100 0.012 0.000 1.038 334 Y CB 1.832 40.177 38.460 -0.192 0.000 1.297 334 Y HN 0.772 nan 8.280 nan 0.000 0.467 335 L N 2.105 123.428 121.223 0.167 0.000 2.446 335 L HA 0.737 5.076 4.340 -0.001 0.000 0.268 335 L C -1.837 175.085 176.870 0.088 0.000 0.975 335 L CA -0.553 54.373 54.840 0.142 0.000 0.848 335 L CB 1.542 43.664 42.059 0.104 0.000 1.225 335 L HN 0.416 nan 8.230 nan 0.000 0.410 336 V N 6.502 126.474 119.914 0.097 0.000 2.304 336 V HA 0.778 4.898 4.120 -0.001 0.000 0.278 336 V C 1.019 177.163 176.094 0.084 0.000 1.018 336 V CA 0.296 62.629 62.300 0.055 0.000 0.814 336 V CB 0.187 32.019 31.823 0.015 0.000 1.021 336 V HN 1.100 nan 8.190 nan 0.000 0.440 337 G N 4.993 113.829 108.800 0.060 0.000 2.574 337 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.301 337 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.301 337 G C 0.414 175.356 174.900 0.070 0.000 1.166 337 G CA 0.714 45.847 45.100 0.056 0.000 0.971 337 G HN 0.593 nan 8.290 nan 0.000 0.542 338 D N 1.849 122.294 120.400 0.075 0.000 2.363 338 D HA 0.254 4.894 4.640 -0.001 0.000 0.214 338 D C 0.675 177.038 176.300 0.105 0.000 1.093 338 D CA 0.360 54.405 54.000 0.076 0.000 0.837 338 D CB 0.436 41.270 40.800 0.057 0.000 0.948 338 D HN 0.494 nan 8.370 nan 0.000 0.507 339 E N 1.134 121.424 120.200 0.150 0.000 2.081 339 E HA 0.235 4.585 4.350 -0.001 0.000 0.276 339 E C -0.962 175.847 176.600 0.347 0.000 0.950 339 E CA -0.691 55.844 56.400 0.226 0.000 0.776 339 E CB 0.701 30.573 29.700 0.288 0.000 1.094 339 E HN -0.056 nan 8.360 nan 0.000 0.402 340 L N 5.762 127.160 121.223 0.291 0.000 2.289 340 L HA 0.493 4.833 4.340 -0.001 0.000 0.285 340 L C -1.684 175.456 176.870 0.449 0.000 1.049 340 L CA -0.221 54.821 54.840 0.337 0.000 0.804 340 L CB 0.429 42.604 42.059 0.193 0.000 1.195 340 L HN 0.485 nan 8.230 nan 0.000 0.428 341 W N 4.643 126.038 121.300 0.158 0.000 2.656 341 W HA 0.672 5.331 4.660 -0.000 0.000 0.327 341 W C -1.063 175.577 176.519 0.201 0.000 1.041 341 W CA -0.770 56.684 57.345 0.181 0.000 1.229 341 W CB 1.911 31.506 29.460 0.224 0.000 1.397 341 W HN 0.184 nan 8.180 nan 0.000 0.479 342 V N 4.423 124.560 119.914 0.373 0.000 2.443 342 V HA 0.450 4.570 4.120 -0.001 0.000 0.293 342 V C -0.528 175.715 176.094 0.248 0.000 1.021 342 V CA -1.057 61.434 62.300 0.319 0.000 0.848 342 V CB 1.405 33.383 31.823 0.259 0.000 0.998 342 V HN 0.275 nan 8.190 nan 0.000 0.424 343 V N 6.841 126.876 119.914 0.203 0.000 2.427 343 V HA 0.675 4.795 4.120 -0.001 0.000 0.286 343 V C 0.079 176.189 176.094 0.026 0.000 1.034 343 V CA -0.340 62.001 62.300 0.068 0.000 0.893 343 V CB 1.397 33.245 31.823 0.041 0.000 0.982 343 V HN 0.941 nan 8.190 nan 0.000 0.452 344 M N 2.137 121.762 119.600 0.042 0.000 2.683 344 M HA 0.659 5.138 4.480 -0.001 0.000 0.274 344 M C -0.653 175.689 176.300 0.069 0.000 1.272 344 M CA -0.963 54.376 55.300 0.066 0.000 0.833 344 M CB 2.131 34.821 32.600 0.149 0.000 1.708 344 M HN 0.691 nan 8.290 nan 0.000 0.463 345 E N 0.728 120.975 120.200 0.078 0.000 2.404 345 E HA 0.173 4.523 4.350 -0.001 0.000 0.261 345 E C -1.660 175.027 176.600 0.145 0.000 1.074 345 E CA -0.377 56.078 56.400 0.092 0.000 0.917 345 E CB 0.634 30.371 29.700 0.061 0.000 0.965 345 E HN 0.566 nan 8.360 nan 0.000 0.433 346 Y N 2.565 122.868 120.300 0.004 0.000 2.331 346 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 346 Y C -1.307 174.595 175.900 0.002 0.000 0.976 346 Y CA -1.272 56.827 58.100 -0.001 0.000 1.137 346 Y CB 0.886 39.338 38.460 -0.014 0.000 1.172 346 Y HN 0.502 nan 8.280 nan 0.000 0.478 347 L N 7.314 128.270 121.223 -0.445 0.000 2.264 347 L HA 0.423 4.762 4.340 -0.001 0.000 0.287 347 L C 1.006 177.376 176.870 -0.834 0.000 1.039 347 L CA -0.395 54.165 54.840 -0.466 0.000 0.829 347 L CB 1.330 43.264 42.059 -0.208 0.000 1.211 347 L HN 0.960 nan 8.230 nan 0.000 0.427 348 A N 2.753 125.047 122.820 -0.877 0.000 2.168 348 A HA -0.008 4.312 4.320 -0.001 0.000 0.215 348 A C 1.977 179.403 177.584 -0.263 0.000 1.152 348 A CA 1.181 52.815 52.037 -0.671 0.000 0.716 348 A CB -0.322 18.495 19.000 -0.305 0.000 0.794 348 A HN 0.859 nan 8.150 nan 0.000 0.465 349 G N -1.095 107.576 108.800 -0.216 0.000 2.679 349 G HA2 0.388 4.348 3.960 -0.001 0.000 0.212 349 G HA3 0.388 4.348 3.960 -0.001 0.000 0.212 349 G C 1.042 175.893 174.900 -0.083 0.000 1.137 349 G CA 0.637 45.668 45.100 -0.115 0.000 0.787 349 G HN 1.596 nan 8.290 nan 0.000 0.534 350 G N -0.636 108.108 108.800 -0.094 0.000 2.660 350 G HA2 0.118 4.078 3.960 -0.001 0.000 0.215 350 G HA3 0.118 4.078 3.960 -0.001 0.000 0.215 350 G C 0.186 175.060 174.900 -0.043 0.000 1.345 350 G CA 0.187 45.260 45.100 -0.045 0.000 0.877 350 G HN 1.449 nan 8.290 nan 0.000 0.549 351 S N -1.138 114.546 115.700 -0.028 0.000 2.713 351 S HA 0.640 5.109 4.470 -0.001 0.000 0.283 351 S C 1.283 175.866 174.600 -0.027 0.000 1.161 351 S CA 0.220 58.401 58.200 -0.031 0.000 0.999 351 S CB 1.808 64.990 63.200 -0.030 0.000 1.039 351 S HN 1.922 nan 8.310 nan 0.000 0.548 352 L N 1.344 122.549 121.223 -0.030 0.000 2.201 352 L HA 0.052 4.392 4.340 -0.001 0.000 0.212 352 L C 2.278 179.147 176.870 -0.002 0.000 1.105 352 L CA 2.025 56.855 54.840 -0.017 0.000 0.775 352 L CB -1.508 40.541 42.059 -0.017 0.000 0.913 352 L HN 0.949 nan 8.230 nan 0.000 0.440 353 T N -0.372 114.178 114.554 -0.007 0.000 2.720 353 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 353 T C 1.449 176.155 174.700 0.011 0.000 1.037 353 T CA 1.613 63.721 62.100 0.012 0.000 1.144 353 T CB -0.354 68.514 68.868 0.001 0.000 0.864 353 T HN 0.413 nan 8.240 nan 0.000 0.444 354 D N 0.795 121.195 120.400 0.000 0.000 2.123 354 D HA -0.062 4.577 4.640 -0.001 0.000 0.196 354 D C 2.271 178.571 176.300 0.001 0.000 0.992 354 D CA 0.693 54.693 54.000 0.001 0.000 0.833 354 D CB -0.499 40.298 40.800 -0.004 0.000 0.954 354 D HN 0.220 nan 8.370 nan 0.000 0.455 355 V N 1.372 121.285 119.914 -0.001 0.000 2.307 355 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 355 V C 2.758 178.857 176.094 0.007 0.000 1.045 355 V CA 1.683 63.983 62.300 -0.001 0.000 1.024 355 V CB -0.546 31.273 31.823 -0.006 0.000 0.651 355 V HN 0.179 nan 8.190 nan 0.000 0.449 356 V N -0.491 119.432 119.914 0.016 0.000 2.809 356 V HA -0.130 3.990 4.120 -0.001 0.000 0.256 356 V C 2.261 178.366 176.094 0.018 0.000 1.080 356 V CA 2.184 64.498 62.300 0.023 0.000 1.102 356 V CB -1.243 30.604 31.823 0.040 0.000 0.705 356 V HN 0.693 nan 8.190 nan 0.000 0.475 357 T N -3.381 111.182 114.554 0.015 0.000 3.067 357 T HA 0.140 4.489 4.350 -0.001 0.000 0.257 357 T C 1.539 176.242 174.700 0.006 0.000 1.105 357 T CA 0.781 62.887 62.100 0.010 0.000 1.104 357 T CB 0.022 68.896 68.868 0.011 0.000 0.925 357 T HN 0.503 nan 8.240 nan 0.000 0.498 358 E N 1.476 121.679 120.200 0.005 0.000 2.465 358 E HA 0.181 4.531 4.350 -0.001 0.000 0.209 358 E C 1.109 177.710 176.600 0.002 0.000 0.951 358 E CA 0.607 57.009 56.400 0.003 0.000 0.997 358 E CB 1.029 30.730 29.700 0.001 0.000 1.025 358 E HN 0.762 nan 8.360 nan 0.000 0.500 359 T N -2.677 111.878 114.554 0.003 0.000 2.831 359 T HA 0.452 4.802 4.350 -0.001 0.000 0.287 359 T C -0.474 174.229 174.700 0.005 0.000 1.070 359 T CA -0.873 61.228 62.100 0.002 0.000 1.010 359 T CB 1.926 70.793 68.868 -0.002 0.000 1.264 359 T HN -0.003 nan 8.240 nan 0.000 0.532 360 C N 2.465 121.768 119.300 0.004 0.000 2.335 360 C HA 0.681 5.141 4.460 -0.001 0.000 0.318 360 C C 0.043 175.037 174.990 0.007 0.000 1.150 360 C CA -0.778 58.246 59.018 0.009 0.000 1.466 360 C CB -1.642 26.103 27.740 0.008 0.000 2.024 360 C HN 0.868 nan 8.230 nan 0.000 0.429 361 M N 4.802 124.409 119.600 0.011 0.000 2.242 361 M HA 0.305 4.785 4.480 -0.001 0.000 0.344 361 M C 0.173 176.477 176.300 0.006 0.000 1.140 361 M CA 0.256 55.558 55.300 0.003 0.000 1.160 361 M CB 0.749 33.352 32.600 0.005 0.000 1.491 361 M HN 0.761 nan 8.290 nan 0.000 0.459 362 D N 0.398 120.791 120.400 -0.012 0.000 2.387 362 D HA 0.168 4.808 4.640 -0.001 0.000 0.255 362 D C 0.307 176.584 176.300 -0.039 0.000 1.081 362 D CA -0.594 53.399 54.000 -0.011 0.000 0.994 362 D CB 0.646 41.435 40.800 -0.018 0.000 1.127 362 D HN 0.615 nan 8.370 nan 0.000 0.513 363 E N -0.110 120.069 120.200 -0.036 0.000 2.160 363 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 363 E C 1.999 178.489 176.600 -0.184 0.000 0.991 363 E CA 1.200 57.541 56.400 -0.098 0.000 0.810 363 E CB -0.309 29.384 29.700 -0.012 0.000 0.742 363 E HN 0.711 nan 8.360 nan 0.000 0.466 364 G N 0.681 109.391 108.800 -0.150 0.000 2.422 364 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 364 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 364 G C 1.372 176.150 174.900 -0.203 0.000 1.140 364 G CA 0.372 45.353 45.100 -0.198 0.000 0.775 364 G HN 0.206 nan 8.290 nan 0.000 0.545 365 Q N -0.434 119.279 119.800 -0.144 0.000 2.137 365 Q HA 0.175 4.515 4.340 -0.001 0.000 0.198 365 Q C 2.516 178.437 176.000 -0.133 0.000 0.960 365 Q CA 0.454 56.186 55.803 -0.119 0.000 0.847 365 Q CB -0.031 28.664 28.738 -0.073 0.000 0.915 365 Q HN 0.488 nan 8.270 nan 0.000 0.448 366 I N 0.680 121.166 120.570 -0.140 0.000 2.252 366 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 366 I C 2.383 178.374 176.117 -0.210 0.000 1.102 366 I CA 0.895 62.126 61.300 -0.115 0.000 1.385 366 I CB -0.356 37.587 38.000 -0.095 0.000 1.064 366 I HN 0.153 nan 8.210 nan 0.000 0.414 367 A N 0.817 123.353 122.820 -0.474 0.000 1.933 367 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 367 A C 2.531 179.836 177.584 -0.466 0.000 1.175 367 A CA 1.868 53.384 52.037 -0.868 0.000 0.628 367 A CB -0.732 17.434 19.000 -1.390 0.000 0.814 367 A HN 0.442 nan 8.150 nan 0.000 0.444 368 A N -0.578 122.054 122.820 -0.313 0.000 1.898 368 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 368 A C 2.226 179.728 177.584 -0.137 0.000 1.181 368 A CA 1.754 53.670 52.037 -0.202 0.000 0.620 368 A CB -0.900 18.007 19.000 -0.155 0.000 0.819 368 A HN 0.387 nan 8.150 nan 0.000 0.442 369 V N -0.794 119.055 119.914 -0.110 0.000 2.295 369 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 369 V C 2.651 178.726 176.094 -0.031 0.000 1.049 369 V CA 2.007 64.273 62.300 -0.056 0.000 1.024 369 V CB -1.149 30.656 31.823 -0.030 0.000 0.648 369 V HN 0.705 nan 8.190 nan 0.000 0.447 370 C N -0.413 118.867 119.300 -0.032 0.000 2.425 370 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 370 C C 2.928 177.931 174.990 0.021 0.000 1.280 370 C CA 1.414 60.456 59.018 0.040 0.000 1.744 370 C CB -1.177 26.592 27.740 0.048 0.000 1.989 370 C HN 0.551 nan 8.230 nan 0.000 0.491 371 R N 0.991 121.448 120.500 -0.071 0.000 2.070 371 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 371 R C 2.163 178.457 176.300 -0.010 0.000 1.137 371 R CA 1.583 57.655 56.100 -0.047 0.000 0.945 371 R CB -0.258 29.979 30.300 -0.105 0.000 0.845 371 R HN 0.493 nan 8.270 nan 0.000 0.430 372 E N 0.319 120.503 120.200 -0.027 0.000 2.077 372 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 372 E C 2.176 178.779 176.600 0.004 0.000 0.989 372 E CA 1.308 57.698 56.400 -0.016 0.000 0.800 372 E CB -0.513 29.169 29.700 -0.030 0.000 0.746 372 E HN 0.454 nan 8.360 nan 0.000 0.452 373 C N 0.758 120.065 119.300 0.012 0.000 2.429 373 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 373 C C 2.874 177.885 174.990 0.034 0.000 1.262 373 C CA 0.275 59.304 59.018 0.018 0.000 1.733 373 C CB -1.126 26.630 27.740 0.027 0.000 2.010 373 C HN 0.355 nan 8.230 nan 0.000 0.483 374 L N 0.230 121.491 121.223 0.063 0.000 2.141 374 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 374 L C 2.756 179.661 176.870 0.058 0.000 1.094 374 L CA 1.395 56.282 54.840 0.078 0.000 0.763 374 L CB -0.556 41.584 42.059 0.136 0.000 0.908 374 L HN 0.483 nan 8.230 nan 0.000 0.437 375 Q N -0.649 119.182 119.800 0.052 0.000 2.079 375 Q HA -0.180 4.160 4.340 -0.001 0.000 0.200 375 Q C 2.424 178.476 176.000 0.087 0.000 0.974 375 Q CA 1.581 57.419 55.803 0.058 0.000 0.840 375 Q CB -0.223 28.532 28.738 0.029 0.000 0.898 375 Q HN 0.564 nan 8.270 nan 0.000 0.430 376 A N 0.771 123.635 122.820 0.073 0.000 1.898 376 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 376 A C 2.047 179.706 177.584 0.125 0.000 1.181 376 A CA 1.024 53.139 52.037 0.129 0.000 0.620 376 A CB -0.625 18.434 19.000 0.099 0.000 0.819 376 A HN 0.278 nan 8.150 nan 0.000 0.442 377 L N -0.756 120.460 121.223 -0.012 0.000 2.056 377 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 377 L C 2.677 179.345 176.870 -0.337 0.000 1.078 377 L CA 1.808 56.495 54.840 -0.255 0.000 0.749 377 L CB -0.535 41.367 42.059 -0.262 0.000 0.901 377 L HN 0.641 nan 8.230 nan 0.000 0.433 378 E N 0.305 120.463 120.200 -0.070 0.000 2.110 378 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 378 E C 2.175 178.823 176.600 0.080 0.000 0.988 378 E CA 1.259 57.675 56.400 0.026 0.000 0.804 378 E CB -0.121 29.631 29.700 0.087 0.000 0.745 378 E HN 0.377 nan 8.360 nan 0.000 0.458 379 F N 1.361 121.311 119.950 -0.000 0.000 2.084 379 F HA -0.134 4.393 4.527 -0.001 0.000 0.296 379 F C 1.906 177.741 175.800 0.058 0.000 1.111 379 F CA 1.413 59.433 58.000 0.033 0.000 1.224 379 F CB -0.395 38.626 39.000 0.035 0.000 0.991 379 F HN -0.011 nan 8.300 nan 0.000 0.471 380 L N -0.227 120.943 121.223 -0.089 0.000 2.012 380 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 380 L C 2.623 179.493 176.870 0.001 0.000 1.073 380 L CA 2.042 56.822 54.840 -0.100 0.000 0.748 380 L CB -1.155 41.008 42.059 0.173 0.000 0.891 380 L HN 0.279 nan 8.230 nan 0.000 0.431 381 H N -1.121 117.945 119.070 -0.006 0.000 2.387 381 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 381 H C 2.475 177.780 175.328 -0.039 0.000 1.090 381 H CA 1.153 57.204 56.048 0.005 0.000 1.332 381 H CB 0.099 29.889 29.762 0.047 0.000 1.386 381 H HN 0.420 nan 8.280 nan 0.000 0.516 382 S N 0.447 116.176 115.700 0.047 0.000 2.489 382 S HA -0.065 4.404 4.470 -0.001 0.000 0.228 382 S C 1.196 175.741 174.600 -0.090 0.000 0.995 382 S CA 0.796 58.991 58.200 -0.009 0.000 0.934 382 S CB -0.050 63.148 63.200 -0.002 0.000 0.771 382 S HN 0.343 nan 8.310 nan 0.000 0.522 383 N N 0.981 119.564 118.700 -0.194 0.000 2.273 383 N HA 0.284 5.024 4.740 -0.001 0.000 0.231 383 N C -0.762 174.681 175.510 -0.110 0.000 1.134 383 N CA -0.177 52.736 53.050 -0.228 0.000 0.856 383 N CB 0.254 38.439 38.487 -0.504 0.000 1.068 383 N HN 0.084 nan 8.380 nan 0.000 0.510 384 Q N -0.891 118.884 119.800 -0.041 0.000 2.478 384 Q HA -0.121 4.219 4.340 -0.001 0.000 0.286 384 Q C -1.439 174.576 176.000 0.025 0.000 1.299 384 Q CA 0.528 56.328 55.803 -0.005 0.000 0.826 384 Q CB -1.786 26.941 28.738 -0.017 0.000 1.199 384 Q HN 0.132 nan 8.270 nan 0.000 0.451 385 V N 0.649 120.609 119.914 0.077 0.000 2.577 385 V HA 0.565 4.684 4.120 -0.001 0.000 0.303 385 V C 0.120 176.367 176.094 0.255 0.000 1.042 385 V CA -0.647 61.739 62.300 0.144 0.000 0.872 385 V CB 2.080 33.999 31.823 0.160 0.000 0.998 385 V HN 0.277 nan 8.190 nan 0.000 0.423 386 I N 4.038 124.738 120.570 0.218 0.000 2.354 386 I HA 0.382 4.551 4.170 -0.001 0.000 0.292 386 I C 1.287 177.562 176.117 0.263 0.000 0.989 386 I CA -0.608 60.848 61.300 0.259 0.000 1.188 386 I CB 1.495 39.597 38.000 0.170 0.000 1.342 386 I HN 0.762 nan 8.210 nan 0.000 0.457 387 H N 7.282 126.465 119.070 0.189 0.000 2.326 387 H HA -0.009 4.546 4.556 -0.001 0.000 0.301 387 H C 0.954 176.322 175.328 0.067 0.000 1.081 387 H CA 1.862 57.939 56.048 0.048 0.000 1.334 387 H CB 0.465 30.176 29.762 -0.085 0.000 1.385 387 H HN 0.626 nan 8.280 nan 0.000 0.504 388 R N -0.690 119.949 120.500 0.233 0.000 3.840 388 R HA -0.177 4.163 4.340 -0.001 0.000 0.464 388 R C -0.428 175.932 176.300 0.101 0.000 0.986 388 R CA 1.225 57.412 56.100 0.145 0.000 1.305 388 R CB -1.594 28.787 30.300 0.134 0.000 1.950 388 R HN 0.340 nan 8.270 nan 0.000 0.526 389 D N 0.356 120.915 120.400 0.266 0.000 2.952 389 D HA 0.206 4.846 4.640 -0.001 0.000 0.373 389 D C -0.396 175.944 176.300 0.067 0.000 1.360 389 D CA -0.292 53.747 54.000 0.065 0.000 0.788 389 D CB 0.318 40.992 40.800 -0.209 0.000 1.192 389 D HN 0.041 nan 8.370 nan 0.000 0.462 390 I N 2.421 122.996 120.570 0.009 0.000 2.533 390 I HA 0.163 4.333 4.170 -0.001 0.000 0.284 390 I C 0.611 176.547 176.117 -0.302 0.000 1.109 390 I CA 0.494 61.667 61.300 -0.211 0.000 1.412 390 I CB -0.078 37.867 38.000 -0.093 0.000 1.396 390 I HN 0.240 nan 8.210 nan 0.000 0.543 391 K N 2.141 122.258 120.400 -0.471 0.000 2.625 391 K HA 0.250 4.570 4.320 -0.001 0.000 0.284 391 K C 0.388 176.689 176.600 -0.499 0.000 0.984 391 K CA -0.562 55.197 56.287 -0.880 0.000 0.865 391 K CB 0.716 32.199 32.500 -1.695 0.000 1.468 391 K HN 0.306 nan 8.250 nan 0.000 0.407 392 S N -0.091 115.403 115.700 -0.343 0.000 2.420 392 S HA -0.221 4.249 4.470 -0.001 0.000 0.237 392 S C 1.019 175.523 174.600 -0.162 0.000 1.023 392 S CA 1.750 59.864 58.200 -0.143 0.000 0.991 392 S CB -0.523 62.679 63.200 0.003 0.000 0.792 392 S HN 0.623 nan 8.310 nan 0.000 0.488 393 D N 2.190 122.443 120.400 -0.244 0.000 2.178 393 D HA -0.007 4.633 4.640 -0.001 0.000 0.201 393 D C 1.142 177.363 176.300 -0.133 0.000 0.980 393 D CA 0.792 54.692 54.000 -0.167 0.000 0.842 393 D CB -0.405 40.280 40.800 -0.191 0.000 0.948 393 D HN 0.424 nan 8.370 nan 0.000 0.472 394 N N 0.170 118.763 118.700 -0.178 0.000 2.322 394 N HA 0.025 4.765 4.740 -0.001 0.000 0.194 394 N C -0.148 175.293 175.510 -0.115 0.000 1.126 394 N CA 0.049 53.023 53.050 -0.126 0.000 0.845 394 N CB 0.973 39.371 38.487 -0.148 0.000 0.976 394 N HN 0.143 nan 8.380 nan 0.000 0.475 395 I N 2.032 122.537 120.570 -0.108 0.000 2.328 395 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 395 I C 0.182 176.268 176.117 -0.052 0.000 1.012 395 I CA -0.518 60.736 61.300 -0.077 0.000 1.195 395 I CB 0.818 38.774 38.000 -0.074 0.000 1.350 395 I HN -0.219 nan 8.210 nan 0.000 0.464 396 L N 6.538 127.740 121.223 -0.036 0.000 2.352 396 L HA 0.642 4.982 4.340 -0.001 0.000 0.269 396 L C -0.422 176.418 176.870 -0.050 0.000 1.034 396 L CA -0.864 53.952 54.840 -0.040 0.000 0.806 396 L CB 1.817 43.858 42.059 -0.030 0.000 1.244 396 L HN 0.323 nan 8.230 nan 0.000 0.447 397 L N 0.477 121.659 121.223 -0.068 0.000 2.381 397 L HA 0.681 5.020 4.340 -0.001 0.000 0.268 397 L C 0.317 177.127 176.870 -0.100 0.000 0.997 397 L CA -0.611 54.187 54.840 -0.071 0.000 0.818 397 L CB 1.847 43.870 42.059 -0.059 0.000 1.310 397 L HN 0.622 nan 8.230 nan 0.000 0.416 398 G N 1.063 109.810 108.800 -0.089 0.000 2.477 398 G HA2 0.358 4.318 3.960 -0.001 0.000 0.304 398 G HA3 0.358 4.318 3.960 -0.001 0.000 0.304 398 G C 0.667 175.516 174.900 -0.085 0.000 1.175 398 G CA -0.648 44.390 45.100 -0.103 0.000 0.907 398 G HN 0.515 nan 8.290 nan 0.000 0.509 399 M N 0.812 120.362 119.600 -0.084 0.000 2.460 399 M HA -0.011 4.469 4.480 -0.001 0.000 0.263 399 M C 1.593 177.865 176.300 -0.046 0.000 1.071 399 M CA 0.838 56.102 55.300 -0.060 0.000 1.096 399 M CB -0.623 31.947 32.600 -0.050 0.000 1.408 399 M HN 0.702 nan 8.290 nan 0.000 0.463 400 D N -1.304 119.068 120.400 -0.047 0.000 2.349 400 D HA 0.206 4.846 4.640 -0.001 0.000 0.214 400 D C 1.318 177.593 176.300 -0.042 0.000 1.063 400 D CA 0.812 54.788 54.000 -0.039 0.000 0.847 400 D CB -0.263 40.516 40.800 -0.035 0.000 0.933 400 D HN 0.414 nan 8.370 nan 0.000 0.513 401 G N -0.183 108.589 108.800 -0.047 0.000 2.159 401 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.227 401 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.227 401 G C 0.276 175.147 174.900 -0.049 0.000 0.986 401 G CA 0.082 45.154 45.100 -0.047 0.000 0.651 401 G HN 0.377 nan 8.290 nan 0.000 0.523 402 S N -0.638 115.033 115.700 -0.049 0.000 2.568 402 S HA 0.442 4.911 4.470 -0.001 0.000 0.282 402 S C 0.441 175.013 174.600 -0.046 0.000 1.338 402 S CA 0.236 58.408 58.200 -0.046 0.000 1.045 402 S CB 1.933 65.105 63.200 -0.045 0.000 0.873 402 S HN 0.833 nan 8.310 nan 0.000 0.516 403 V N 4.264 124.155 119.914 -0.039 0.000 2.407 403 V HA 0.448 4.568 4.120 -0.001 0.000 0.291 403 V C -0.222 175.858 176.094 -0.023 0.000 1.018 403 V CA -0.572 61.708 62.300 -0.035 0.000 0.842 403 V CB 1.266 33.069 31.823 -0.035 0.000 0.996 403 V HN 0.758 nan 8.190 nan 0.000 0.426 404 K N 4.063 124.452 120.400 -0.017 0.000 2.464 404 K HA 0.654 4.974 4.320 -0.001 0.000 0.253 404 K C -1.389 175.221 176.600 0.016 0.000 0.933 404 K CA -1.002 55.289 56.287 0.007 0.000 0.801 404 K CB 3.091 35.600 32.500 0.017 0.000 1.271 404 K HN 0.449 nan 8.250 nan 0.000 0.430 405 L N 0.977 122.227 121.223 0.046 0.000 2.334 405 L HA 0.512 4.852 4.340 -0.001 0.000 0.277 405 L C -0.223 176.740 176.870 0.154 0.000 1.075 405 L CA 0.711 55.566 54.840 0.024 0.000 0.804 405 L CB 1.714 43.760 42.059 -0.023 0.000 1.174 405 L HN 0.743 nan 8.230 nan 0.000 0.438 406 T N 1.808 116.424 114.554 0.102 0.000 2.696 406 T HA 0.391 4.741 4.350 -0.001 0.000 0.291 406 T C -1.552 173.267 174.700 0.198 0.000 1.095 406 T CA -0.122 62.127 62.100 0.249 0.000 1.026 406 T CB 0.821 69.804 68.868 0.192 0.000 1.390 406 T HN 0.831 nan 8.240 nan 0.000 0.513 407 D N 0.400 120.970 120.400 0.283 0.000 3.729 407 D HA -0.146 4.493 4.640 -0.001 0.000 0.242 407 D C -0.675 175.684 176.300 0.100 0.000 1.091 407 D CA 0.414 54.550 54.000 0.228 0.000 1.096 407 D CB -1.221 39.698 40.800 0.199 0.000 0.901 407 D HN 0.405 nan 8.370 nan 0.000 0.416 408 F N 0.409 120.397 119.950 0.063 0.000 2.798 408 F HA 0.368 4.895 4.527 -0.001 0.000 0.291 408 F C 2.194 177.922 175.800 -0.121 0.000 1.174 408 F CA 0.204 58.167 58.000 -0.060 0.000 1.392 408 F CB 0.581 39.575 39.000 -0.010 0.000 0.966 408 F HN 0.349 nan 8.300 nan 0.000 0.509 409 G N -0.903 107.856 108.800 -0.068 0.000 2.679 409 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.212 409 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.212 409 G C 0.858 175.309 174.900 -0.748 0.000 1.137 409 G CA 0.553 45.399 45.100 -0.424 0.000 0.787 409 G HN 0.383 nan 8.290 nan 0.000 0.534 410 F N 0.089 119.973 119.950 -0.109 0.000 2.781 410 F HA 0.239 4.766 4.527 -0.000 0.000 0.322 410 F C 1.667 177.412 175.800 -0.093 0.000 1.108 410 F CA -1.834 56.113 58.000 -0.089 0.000 1.179 410 F CB -0.858 38.087 39.000 -0.092 0.000 1.072 410 F HN 0.133 nan 8.300 nan 0.000 0.545 411 C N 1.448 120.759 119.300 0.018 0.000 2.745 411 C HA 0.767 5.226 4.460 -0.001 0.000 0.387 411 C C 0.612 175.658 174.990 0.093 0.000 1.312 411 C CA -0.687 58.362 59.018 0.053 0.000 2.204 411 C CB 0.136 27.971 27.740 0.158 0.000 2.686 411 C HN 0.482 nan 8.230 nan 0.000 0.705 412 A N 2.278 125.164 122.820 0.111 0.000 2.371 412 A HA 0.660 4.980 4.320 -0.001 0.000 0.311 412 A C -0.669 176.955 177.584 0.067 0.000 1.068 412 A CA -0.473 51.612 52.037 0.080 0.000 0.744 412 A CB 0.897 19.944 19.000 0.078 0.000 1.239 412 A HN 0.938 nan 8.150 nan 0.000 0.435 413 Q N 1.599 121.421 119.800 0.037 0.000 2.314 413 Q HA 0.555 4.895 4.340 -0.001 0.000 0.259 413 Q C -0.397 175.604 176.000 0.002 0.000 0.951 413 Q CA -0.282 55.535 55.803 0.023 0.000 0.909 413 Q CB 1.730 30.475 28.738 0.011 0.000 1.236 413 Q HN 0.783 nan 8.270 nan 0.000 0.444 414 I N -1.063 119.505 120.570 -0.004 0.000 3.217 414 I HA 0.785 4.955 4.170 -0.001 0.000 0.308 414 I C -0.162 175.943 176.117 -0.020 0.000 1.091 414 I CA -0.826 60.461 61.300 -0.022 0.000 1.013 414 I CB 2.317 40.297 38.000 -0.034 0.000 1.250 414 I HN 0.521 nan 8.210 nan 0.000 0.496 415 T N -1.849 112.690 114.554 -0.026 0.000 2.821 415 T HA 0.486 4.836 4.350 -0.001 0.000 0.306 415 T C -2.544 172.142 174.700 -0.023 0.000 1.313 415 T CA -1.475 60.612 62.100 -0.021 0.000 1.012 415 T CB 1.547 70.404 68.868 -0.019 0.000 1.298 415 T HN 0.388 nan 8.240 nan 0.000 0.502 416 P HA -0.068 nan 4.420 nan 0.000 0.216 416 P C 1.313 178.602 177.300 -0.019 0.000 1.150 416 P CA 0.997 64.088 63.100 -0.017 0.000 0.843 416 P CB 0.205 31.899 31.700 -0.011 0.000 0.787 417 E N -0.545 119.644 120.200 -0.019 0.000 2.150 417 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 417 E C 0.374 176.958 176.600 -0.026 0.000 0.985 417 E CA 0.831 57.219 56.400 -0.020 0.000 0.814 417 E CB 0.099 29.789 29.700 -0.017 0.000 0.752 417 E HN 0.351 nan 8.360 nan 0.000 0.466 418 Q N -0.052 119.729 119.800 -0.031 0.000 3.244 418 Q HA 0.132 4.472 4.340 -0.001 0.000 0.249 418 Q C -0.065 175.904 176.000 -0.052 0.000 0.951 418 Q CA -0.155 55.622 55.803 -0.043 0.000 0.740 418 Q CB 1.681 30.394 28.738 -0.042 0.000 1.334 418 Q HN 0.068 nan 8.270 nan 0.000 0.448 419 S N -0.089 115.579 115.700 -0.054 0.000 2.603 419 S HA 0.133 4.603 4.470 -0.001 0.000 0.220 419 S C 0.460 175.006 174.600 -0.090 0.000 0.967 419 S CA 0.137 58.301 58.200 -0.059 0.000 0.920 419 S CB 0.234 63.407 63.200 -0.045 0.000 0.773 419 S HN 0.272 nan 8.310 nan 0.000 0.529 420 K N 0.427 120.755 120.400 -0.119 0.000 2.435 420 K HA 0.581 4.901 4.320 -0.001 0.000 0.251 420 K C -0.683 175.748 176.600 -0.282 0.000 0.954 420 K CA -0.942 55.225 56.287 -0.199 0.000 0.820 420 K CB 1.444 33.844 32.500 -0.166 0.000 1.292 420 K HN -0.051 nan 8.250 nan 0.000 0.436 421 R N -0.059 120.114 120.500 -0.545 0.000 2.923 421 R HA 0.416 4.755 4.340 -0.001 0.000 0.252 421 R C 0.285 176.138 176.300 -0.745 0.000 1.130 421 R CA -0.591 55.150 56.100 -0.598 0.000 1.043 421 R CB 1.536 31.483 30.300 -0.589 0.000 1.205 421 R HN 0.893 nan 8.270 nan 0.000 0.495 422 S N -1.969 113.536 115.700 -0.324 0.000 2.733 422 S HA 0.170 4.639 4.470 -0.001 0.000 0.270 422 S C -0.379 174.329 174.600 0.180 0.000 1.062 422 S CA -0.519 57.661 58.200 -0.033 0.000 1.256 422 S CB 0.428 63.609 63.200 -0.031 0.000 1.187 422 S HN 0.472 nan 8.310 nan 0.000 0.666 423 E N 2.053 122.357 120.200 0.174 0.000 2.360 423 E HA 0.338 4.688 4.350 -0.001 0.000 0.269 423 E C -0.553 176.191 176.600 0.240 0.000 1.022 423 E CA 0.365 56.872 56.400 0.179 0.000 0.887 423 E CB 0.433 30.214 29.700 0.134 0.000 0.990 423 E HN 0.403 nan 8.360 nan 0.000 0.426 424 M N 3.454 123.132 119.600 0.129 0.000 2.094 424 M HA 0.100 4.580 4.480 -0.001 0.000 0.348 424 M C 0.278 176.614 176.300 0.061 0.000 1.267 424 M CA -0.230 55.104 55.300 0.056 0.000 1.125 424 M CB 0.584 33.197 32.600 0.022 0.000 1.527 424 M HN 0.545 nan 8.290 nan 0.000 0.447 425 V N 0.051 119.996 119.914 0.051 0.000 3.497 425 V HA 0.428 4.548 4.120 -0.001 0.000 0.272 425 V C 0.905 176.958 176.094 -0.070 0.000 1.474 425 V CA 0.191 62.540 62.300 0.082 0.000 1.025 425 V CB -0.391 31.561 31.823 0.216 0.000 0.820 425 V HN 0.753 nan 8.190 nan 0.000 0.437 426 G N 0.991 109.730 108.800 -0.101 0.000 2.583 426 G HA2 0.413 4.373 3.960 -0.001 0.000 0.275 426 G HA3 0.413 4.373 3.960 -0.001 0.000 0.275 426 G C -0.241 174.590 174.900 -0.115 0.000 1.342 426 G CA 0.329 45.339 45.100 -0.151 0.000 1.030 426 G HN 0.339 nan 8.290 nan 0.000 0.520 427 T N 2.133 116.673 114.554 -0.023 0.000 2.749 427 T HA 0.363 4.713 4.350 -0.001 0.000 0.287 427 T C -1.420 173.425 174.700 0.241 0.000 0.970 427 T CA -0.873 61.301 62.100 0.123 0.000 0.980 427 T CB 1.912 70.900 68.868 0.200 0.000 0.924 427 T HN 0.181 nan 8.240 nan 0.000 0.456 428 P HA -0.264 nan 4.420 nan 0.000 0.218 428 P C 0.889 178.127 177.300 -0.102 0.000 1.132 428 P CA 1.763 64.802 63.100 -0.102 0.000 0.968 428 P CB -0.109 31.383 31.700 -0.347 0.000 0.783 429 Y N -3.292 117.048 120.300 0.067 0.000 2.384 429 Y HA -0.148 4.402 4.550 -0.001 0.000 0.289 429 Y C 2.171 177.903 175.900 -0.280 0.000 1.152 429 Y CA 0.747 58.720 58.100 -0.212 0.000 1.258 429 Y CB -0.999 37.078 38.460 -0.638 0.000 0.979 429 Y HN 0.225 nan 8.280 nan 0.000 0.549 430 W N -1.230 120.196 121.300 0.210 0.000 3.127 430 W HA 0.290 4.949 4.660 -0.000 0.000 0.344 430 W C -0.033 176.610 176.519 0.206 0.000 1.151 430 W CA -0.386 57.078 57.345 0.198 0.000 1.765 430 W CB 0.043 29.577 29.460 0.123 0.000 1.085 430 W HN -0.028 nan 8.180 nan 0.000 0.596 431 M N 0.878 120.629 119.600 0.251 0.000 2.217 431 M HA 0.298 4.777 4.480 -0.001 0.000 0.354 431 M C 0.667 176.822 176.300 -0.242 0.000 1.225 431 M CA 0.043 55.356 55.300 0.020 0.000 1.137 431 M CB 1.014 33.569 32.600 -0.074 0.000 1.576 431 M HN -0.236 nan 8.290 nan 0.000 0.461 432 A N 5.139 127.663 122.820 -0.492 0.000 2.371 432 A HA 0.349 4.669 4.320 -0.001 0.000 0.257 432 A C -1.879 175.217 177.584 -0.813 0.000 1.089 432 A CA -1.395 49.956 52.037 -1.145 0.000 0.794 432 A CB -0.178 18.436 19.000 -0.644 0.000 1.029 432 A HN 0.602 nan 8.150 nan 0.000 0.488 433 P HA -0.249 nan 4.420 nan 0.000 0.216 433 P C 1.337 178.438 177.300 -0.331 0.000 1.157 433 P CA 1.789 64.569 63.100 -0.533 0.000 0.880 433 P CB 0.072 31.460 31.700 -0.520 0.000 0.791 434 E N -0.127 119.895 120.200 -0.298 0.000 2.331 434 E HA -0.117 4.233 4.350 -0.001 0.000 0.199 434 E C 1.681 178.216 176.600 -0.109 0.000 1.008 434 E CA 1.153 57.464 56.400 -0.149 0.000 0.843 434 E CB -1.281 28.372 29.700 -0.079 0.000 0.761 434 E HN 0.121 nan 8.360 nan 0.000 0.507 435 V N 1.042 120.822 119.914 -0.223 0.000 2.759 435 V HA -0.161 3.959 4.120 -0.001 0.000 0.256 435 V C 2.187 178.213 176.094 -0.115 0.000 1.080 435 V CA 1.216 63.372 62.300 -0.240 0.000 1.101 435 V CB 0.018 31.591 31.823 -0.417 0.000 0.698 435 V HN 0.160 nan 8.190 nan 0.000 0.477 436 V N -0.240 119.598 119.914 -0.127 0.000 2.784 436 V HA -0.094 4.026 4.120 -0.001 0.000 0.231 436 V C 2.694 178.754 176.094 -0.058 0.000 1.128 436 V CA 1.576 63.826 62.300 -0.083 0.000 1.178 436 V CB -0.685 31.077 31.823 -0.101 0.000 0.943 436 V HN 0.630 nan 8.190 nan 0.000 0.500 437 T N -0.106 114.401 114.554 -0.079 0.000 2.792 437 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 437 T C 0.802 175.482 174.700 -0.033 0.000 1.059 437 T CA 2.239 64.304 62.100 -0.059 0.000 1.136 437 T CB -0.491 68.330 68.868 -0.079 0.000 0.846 437 T HN 0.803 nan 8.240 nan 0.000 0.489 438 R N -0.210 120.276 120.500 -0.023 0.000 2.781 438 R HA 0.847 5.187 4.340 -0.001 0.000 0.268 438 R C -0.533 175.782 176.300 0.027 0.000 1.047 438 R CA -0.353 55.746 56.100 -0.002 0.000 0.925 438 R CB 0.160 30.456 30.300 -0.006 0.000 1.246 438 R HN 0.711 nan 8.270 nan 0.000 0.456 439 K N -0.213 120.202 120.400 0.026 0.000 2.106 439 K HA 0.959 5.278 4.320 -0.001 0.000 0.246 439 K C 0.702 177.318 176.600 0.027 0.000 0.987 439 K CA 0.104 56.414 56.287 0.039 0.000 0.904 439 K CB 0.867 33.374 32.500 0.013 0.000 1.071 439 K HN 2.666 nan 8.250 nan 0.000 0.453 440 A N 0.422 123.236 122.820 -0.009 0.000 1.677 440 A HA 0.165 4.484 4.320 -0.001 0.000 0.219 440 A C -0.340 177.230 177.584 -0.024 0.000 1.295 440 A CA 0.838 52.819 52.037 -0.092 0.000 0.647 440 A CB -2.503 16.459 19.000 -0.064 0.000 1.201 440 A HN 2.120 nan 8.150 nan 0.000 0.214 441 Y N -0.010 120.271 120.300 -0.032 0.000 2.598 441 Y HA 0.930 5.480 4.550 -0.001 0.000 0.340 441 Y C 0.689 176.568 175.900 -0.036 0.000 1.038 441 Y CA -0.810 57.267 58.100 -0.039 0.000 1.100 441 Y CB 0.812 39.245 38.460 -0.045 0.000 1.281 441 Y HN 1.202 nan 8.280 nan 0.000 0.488 442 G N -0.378 108.517 108.800 0.159 0.000 3.209 442 G HA2 0.485 4.445 3.960 -0.001 0.000 0.236 442 G HA3 0.485 4.445 3.960 -0.001 0.000 0.236 442 G C -2.444 172.493 174.900 0.061 0.000 1.329 442 G CA -2.078 43.048 45.100 0.044 0.000 1.015 442 G HN 0.393 nan 8.290 nan 0.000 0.571 443 P HA -0.042 nan 4.420 nan 0.000 0.218 443 P C 1.464 178.643 177.300 -0.201 0.000 1.146 443 P CA 1.115 63.990 63.100 -0.375 0.000 0.813 443 P CB 0.193 31.447 31.700 -0.743 0.000 0.778 444 K N -0.331 120.049 120.400 -0.033 0.000 2.519 444 K HA -0.059 4.261 4.320 -0.001 0.000 0.196 444 K C 1.686 178.371 176.600 0.141 0.000 1.041 444 K CA 1.010 57.346 56.287 0.081 0.000 0.954 444 K CB -0.536 32.011 32.500 0.079 0.000 0.774 444 K HN 0.194 nan 8.250 nan 0.000 0.480 445 V N -1.436 118.550 119.914 0.120 0.000 2.626 445 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 445 V C 1.352 177.559 176.094 0.189 0.000 1.067 445 V CA 1.656 64.017 62.300 0.102 0.000 1.081 445 V CB -0.266 31.536 31.823 -0.034 0.000 0.686 445 V HN 0.090 nan 8.190 nan 0.000 0.468 446 D N 0.611 121.144 120.400 0.222 0.000 2.183 446 D HA -0.004 4.636 4.640 -0.001 0.000 0.203 446 D C 2.165 178.605 176.300 0.233 0.000 0.969 446 D CA 1.086 55.238 54.000 0.253 0.000 0.842 446 D CB -0.031 40.988 40.800 0.366 0.000 0.957 446 D HN 0.397 nan 8.370 nan 0.000 0.484 447 I N 0.503 121.219 120.570 0.243 0.000 2.315 447 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 447 I C 2.307 178.511 176.117 0.146 0.000 1.117 447 I CA 0.695 62.097 61.300 0.170 0.000 1.404 447 I CB -0.973 37.115 38.000 0.146 0.000 1.071 447 I HN 0.273 nan 8.210 nan 0.000 0.419 448 W N 2.054 123.373 121.300 0.031 0.000 2.379 448 W HA -0.185 4.475 4.660 -0.001 0.000 0.307 448 W C 2.463 179.011 176.519 0.048 0.000 1.200 448 W CA 1.617 58.968 57.345 0.011 0.000 1.297 448 W CB -0.435 29.025 29.460 0.000 0.000 1.140 448 W HN 0.073 nan 8.180 nan 0.000 0.507 449 S N 1.474 117.399 115.700 0.375 0.000 2.383 449 S HA -0.237 4.232 4.470 -0.001 0.000 0.229 449 S C 1.740 176.461 174.600 0.202 0.000 1.030 449 S CA 1.563 59.968 58.200 0.340 0.000 1.002 449 S CB -0.805 62.572 63.200 0.295 0.000 0.829 449 S HN 0.294 nan 8.310 nan 0.000 0.467 450 L N 2.228 123.524 121.223 0.121 0.000 2.046 450 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 450 L C 2.216 179.119 176.870 0.055 0.000 1.077 450 L CA 2.028 56.926 54.840 0.096 0.000 0.747 450 L CB -1.321 40.797 42.059 0.098 0.000 0.896 450 L HN 0.276 nan 8.230 nan 0.000 0.432 451 G N 0.028 108.779 108.800 -0.082 0.000 2.422 451 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 451 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 451 G C 1.511 176.287 174.900 -0.206 0.000 1.146 451 G CA 0.964 45.938 45.100 -0.209 0.000 0.769 451 G HN 0.388 nan 8.290 nan 0.000 0.547 452 I N 0.794 121.240 120.570 -0.206 0.000 2.315 452 I HA -0.060 4.110 4.170 -0.001 0.000 0.248 452 I C 2.808 178.944 176.117 0.032 0.000 1.117 452 I CA 0.929 62.134 61.300 -0.158 0.000 1.404 452 I CB -0.849 37.073 38.000 -0.129 0.000 1.071 452 I HN 0.244 nan 8.210 nan 0.000 0.419 453 M N 0.194 119.908 119.600 0.190 0.000 2.229 453 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 453 M C 2.410 178.798 176.300 0.146 0.000 1.063 453 M CA 1.618 57.057 55.300 0.232 0.000 1.114 453 M CB -0.384 32.330 32.600 0.190 0.000 1.387 453 M HN 0.223 nan 8.290 nan 0.000 0.420 454 A N 0.773 123.669 122.820 0.127 0.000 1.898 454 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 454 A C 2.017 179.664 177.584 0.107 0.000 1.181 454 A CA 1.282 53.431 52.037 0.186 0.000 0.620 454 A CB -0.782 18.373 19.000 0.259 0.000 0.819 454 A HN 0.442 nan 8.150 nan 0.000 0.442 455 I N -0.439 120.119 120.570 -0.019 0.000 2.226 455 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 455 I C 2.505 178.603 176.117 -0.032 0.000 1.100 455 I CA 1.543 62.792 61.300 -0.084 0.000 1.374 455 I CB -0.458 37.435 38.000 -0.178 0.000 1.057 455 I HN 0.449 nan 8.210 nan 0.000 0.413 456 E N 0.592 120.795 120.200 0.006 0.000 2.058 456 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 456 E C 2.304 178.936 176.600 0.054 0.000 0.997 456 E CA 1.454 57.877 56.400 0.039 0.000 0.801 456 E CB -0.124 29.653 29.700 0.128 0.000 0.746 456 E HN 0.487 nan 8.360 nan 0.000 0.450 457 M N 0.010 119.661 119.600 0.085 0.000 2.296 457 M HA -0.118 4.362 4.480 -0.001 0.000 0.265 457 M C 2.042 178.396 176.300 0.089 0.000 1.064 457 M CA 1.087 56.440 55.300 0.088 0.000 1.109 457 M CB -0.068 32.599 32.600 0.111 0.000 1.396 457 M HN 0.139 nan 8.290 nan 0.000 0.430 458 I N -0.411 120.214 120.570 0.093 0.000 2.385 458 I HA -0.163 4.007 4.170 -0.001 0.000 0.244 458 I C 1.769 177.901 176.117 0.024 0.000 1.089 458 I CA 1.121 62.469 61.300 0.080 0.000 1.410 458 I CB -0.127 37.903 38.000 0.051 0.000 1.117 458 I HN 0.243 nan 8.210 nan 0.000 0.429 459 E N 0.296 120.492 120.200 -0.007 0.000 2.476 459 E HA 0.194 4.544 4.350 -0.001 0.000 0.199 459 E C 1.419 178.006 176.600 -0.021 0.000 1.021 459 E CA 0.630 57.015 56.400 -0.026 0.000 0.907 459 E CB 0.840 30.505 29.700 -0.059 0.000 0.974 459 E HN 0.553 nan 8.360 nan 0.000 0.489 460 G N 2.136 110.931 108.800 -0.007 0.000 2.213 460 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 460 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 460 G C 0.070 174.963 174.900 -0.011 0.000 0.991 460 G CA 0.461 45.560 45.100 -0.003 0.000 0.629 460 G HN 0.411 nan 8.290 nan 0.000 0.517 461 E N -0.274 119.901 120.200 -0.041 0.000 2.407 461 E HA 0.601 4.951 4.350 -0.001 0.000 0.279 461 E C -3.325 173.184 176.600 -0.152 0.000 1.012 461 E CA -2.177 54.176 56.400 -0.078 0.000 0.800 461 E CB 2.337 31.979 29.700 -0.098 0.000 1.276 461 E HN 0.156 nan 8.360 nan 0.000 0.452 462 P HA 0.288 nan 4.420 nan 0.000 0.276 462 P C -2.518 174.569 177.300 -0.355 0.000 1.252 462 P CA -1.554 61.303 63.100 -0.404 0.000 0.802 462 P CB -0.135 31.067 31.700 -0.830 0.000 1.035 463 P HA 0.031 nan 4.420 nan 0.000 0.269 463 P C -0.451 176.584 177.300 -0.441 0.000 1.215 463 P CA 0.408 63.161 63.100 -0.577 0.000 0.780 463 P CB -0.366 30.781 31.700 -0.921 0.000 0.898 464 Y N -1.934 118.374 120.300 0.013 0.000 4.409 464 Y HA -0.246 4.304 4.550 -0.001 0.000 0.228 464 Y C 1.311 177.323 175.900 0.187 0.000 1.108 464 Y CA -0.699 57.452 58.100 0.085 0.000 1.955 464 Y CB -2.297 36.213 38.460 0.083 0.000 1.615 464 Y HN 0.215 nan 8.280 nan 0.000 0.665 465 L N 1.657 122.934 121.223 0.089 0.000 2.046 465 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 465 L C 1.989 178.856 176.870 -0.004 0.000 1.077 465 L CA 2.705 57.453 54.840 -0.154 0.000 0.747 465 L CB -0.994 40.907 42.059 -0.264 0.000 0.896 465 L HN 0.446 nan 8.230 nan 0.000 0.432 466 N N -1.157 117.574 118.700 0.051 0.000 2.550 466 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 466 N C 0.873 176.450 175.510 0.111 0.000 1.110 466 N CA 0.846 53.932 53.050 0.060 0.000 0.912 466 N CB -0.547 37.965 38.487 0.043 0.000 0.968 466 N HN 0.471 nan 8.380 nan 0.000 0.448 467 E N 0.330 120.644 120.200 0.190 0.000 2.314 467 E HA 0.139 4.489 4.350 -0.001 0.000 0.262 467 E C -0.689 176.027 176.600 0.194 0.000 1.093 467 E CA -0.737 55.764 56.400 0.167 0.000 0.908 467 E CB 0.622 30.415 29.700 0.156 0.000 1.091 467 E HN 0.443 nan 8.360 nan 0.000 0.425 468 N N 1.920 120.681 118.700 0.102 0.000 2.497 468 N HA 0.040 4.780 4.740 -0.001 0.000 0.271 468 N C -1.910 173.615 175.510 0.024 0.000 1.142 468 N CA -1.427 51.672 53.050 0.082 0.000 0.965 468 N CB 1.086 39.594 38.487 0.035 0.000 1.077 468 N HN -0.020 nan 8.380 nan 0.000 0.462 469 P HA -0.200 nan 4.420 nan 0.000 0.217 469 P C 1.497 178.709 177.300 -0.146 0.000 1.162 469 P CA 1.524 64.521 63.100 -0.171 0.000 0.901 469 P CB 0.211 31.888 31.700 -0.038 0.000 0.793 470 L N -1.661 119.524 121.223 -0.064 0.000 2.079 470 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 470 L C 2.746 179.587 176.870 -0.048 0.000 1.081 470 L CA 1.591 56.400 54.840 -0.052 0.000 0.752 470 L CB -0.643 41.396 42.059 -0.034 0.000 0.896 470 L HN -0.095 nan 8.230 nan 0.000 0.433 471 R N 0.301 120.773 120.500 -0.046 0.000 2.062 471 R HA -0.083 4.257 4.340 -0.001 0.000 0.229 471 R C 2.412 178.681 176.300 -0.051 0.000 1.128 471 R CA 1.292 57.376 56.100 -0.027 0.000 0.960 471 R CB -0.355 29.928 30.300 -0.029 0.000 0.855 471 R HN 0.284 nan 8.270 nan 0.000 0.432 472 A N 1.064 123.812 122.820 -0.120 0.000 1.892 472 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 472 A C 2.176 179.674 177.584 -0.144 0.000 1.188 472 A CA 1.758 53.692 52.037 -0.171 0.000 0.631 472 A CB -0.831 17.991 19.000 -0.295 0.000 0.822 472 A HN 0.375 nan 8.150 nan 0.000 0.447 473 L N -2.156 118.991 121.223 -0.126 0.000 2.012 473 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 473 L C 2.650 179.482 176.870 -0.063 0.000 1.073 473 L CA 2.110 56.895 54.840 -0.091 0.000 0.748 473 L CB -0.818 41.195 42.059 -0.076 0.000 0.891 473 L HN 0.638 nan 8.230 nan 0.000 0.431 474 Y N 0.887 121.102 120.300 -0.142 0.000 2.145 474 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 474 Y C 2.328 178.135 175.900 -0.155 0.000 1.145 474 Y CA 1.510 59.531 58.100 -0.131 0.000 1.148 474 Y CB -0.335 38.052 38.460 -0.122 0.000 0.981 474 Y HN -0.015 nan 8.280 nan 0.000 0.507 475 L N -0.318 120.682 121.223 -0.372 0.000 2.046 475 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 475 L C 2.518 179.184 176.870 -0.341 0.000 1.077 475 L CA 1.565 56.070 54.840 -0.559 0.000 0.747 475 L CB -0.654 40.875 42.059 -0.884 0.000 0.896 475 L HN 0.267 nan 8.230 nan 0.000 0.432 476 I N 0.133 120.619 120.570 -0.140 0.000 2.163 476 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 476 I C 2.795 178.852 176.117 -0.100 0.000 1.085 476 I CA 1.348 62.679 61.300 0.051 0.000 1.347 476 I CB -0.482 37.552 38.000 0.056 0.000 1.044 476 I HN 0.214 nan 8.210 nan 0.000 0.408 477 A N 0.522 123.231 122.820 -0.186 0.000 1.969 477 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 477 A C 2.362 179.816 177.584 -0.216 0.000 1.169 477 A CA 2.203 54.121 52.037 -0.198 0.000 0.635 477 A CB -0.903 17.999 19.000 -0.164 0.000 0.810 477 A HN 0.549 nan 8.150 nan 0.000 0.445 478 T N -3.464 110.888 114.554 -0.336 0.000 3.031 478 T HA 0.028 4.378 4.350 -0.001 0.000 0.254 478 T C 1.434 176.011 174.700 -0.205 0.000 1.060 478 T CA 0.880 62.779 62.100 -0.334 0.000 1.135 478 T CB -0.199 68.292 68.868 -0.629 0.000 0.896 478 T HN 0.349 nan 8.240 nan 0.000 0.472 479 N N 1.244 119.847 118.700 -0.161 0.000 2.415 479 N HA 0.269 5.009 4.740 -0.001 0.000 0.174 479 N C 1.568 177.094 175.510 0.026 0.000 1.048 479 N CA 0.964 53.986 53.050 -0.046 0.000 0.895 479 N CB 0.216 38.712 38.487 0.014 0.000 1.036 479 N HN 0.650 nan 8.380 nan 0.000 0.449 480 G N 0.879 109.708 108.800 0.048 0.000 2.531 480 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.274 480 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.274 480 G C -0.325 174.753 174.900 0.296 0.000 1.159 480 G CA 0.298 45.477 45.100 0.132 0.000 0.969 480 G HN 0.215 nan 8.290 nan 0.000 0.554 481 T N 4.423 119.135 114.554 0.264 0.000 2.704 481 T HA 0.376 4.726 4.350 -0.001 0.000 0.271 481 T C -1.573 173.144 174.700 0.029 0.000 1.000 481 T CA 0.625 62.807 62.100 0.138 0.000 1.216 481 T CB 0.250 69.140 68.868 0.037 0.000 0.961 481 T HN 0.571 nan 8.240 nan 0.000 0.515 482 P HA 0.325 nan 4.420 nan 0.000 0.269 482 P C 0.024 177.249 177.300 -0.125 0.000 1.211 482 P CA 0.081 63.109 63.100 -0.119 0.000 0.781 482 P CB 0.385 31.934 31.700 -0.252 0.000 0.877 483 E N 0.110 120.244 120.200 -0.110 0.000 2.179 483 E HA 0.620 4.969 4.350 -0.001 0.000 0.275 483 E C -0.325 176.202 176.600 -0.123 0.000 0.945 483 E CA -0.722 55.620 56.400 -0.096 0.000 0.792 483 E CB 0.765 30.436 29.700 -0.049 0.000 1.125 483 E HN 0.623 nan 8.360 nan 0.000 0.397 484 L N 2.025 123.171 121.223 -0.129 0.000 2.350 484 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 484 L C 1.386 178.199 176.870 -0.095 0.000 1.099 484 L CA -0.179 54.581 54.840 -0.134 0.000 0.808 484 L CB 0.176 42.139 42.059 -0.162 0.000 1.149 484 L HN 0.927 nan 8.230 nan 0.000 0.442 485 Q N 0.989 120.738 119.800 -0.085 0.000 2.020 485 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 485 Q C 0.270 176.240 176.000 -0.051 0.000 0.982 485 Q CA 2.229 57.996 55.803 -0.059 0.000 0.838 485 Q CB 0.145 28.852 28.738 -0.051 0.000 0.899 485 Q HN 0.907 nan 8.270 nan 0.000 0.423 486 N N 0.922 119.590 118.700 -0.054 0.000 2.813 486 N HA 0.133 4.873 4.740 -0.001 0.000 0.282 486 N C -2.176 173.302 175.510 -0.054 0.000 1.748 486 N CA -0.795 52.229 53.050 -0.043 0.000 0.860 486 N CB 1.192 39.662 38.487 -0.029 0.000 1.204 486 N HN 0.122 nan 8.380 nan 0.000 0.490 487 P HA -0.209 nan 4.420 nan 0.000 0.217 487 P C 1.227 178.492 177.300 -0.059 0.000 1.148 487 P CA 1.541 64.590 63.100 -0.085 0.000 0.828 487 P CB 0.308 31.955 31.700 -0.087 0.000 0.783 488 E N 0.523 120.701 120.200 -0.037 0.000 2.409 488 E HA -0.108 4.242 4.350 -0.001 0.000 0.198 488 E C 2.086 178.681 176.600 -0.007 0.000 1.024 488 E CA 1.826 58.213 56.400 -0.020 0.000 0.861 488 E CB -1.354 28.337 29.700 -0.015 0.000 0.788 488 E HN 0.518 nan 8.360 nan 0.000 0.521 489 K N -0.054 120.342 120.400 -0.008 0.000 2.400 489 K HA 0.468 4.788 4.320 -0.001 0.000 0.194 489 K C 1.082 177.703 176.600 0.035 0.000 1.033 489 K CA 0.509 56.803 56.287 0.012 0.000 1.021 489 K CB -0.302 32.204 32.500 0.010 0.000 0.808 489 K HN 0.476 nan 8.250 nan 0.000 0.505 490 L N 1.782 123.018 121.223 0.022 0.000 2.379 490 L HA 0.309 4.648 4.340 -0.001 0.000 0.269 490 L C 0.931 177.848 176.870 0.078 0.000 1.084 490 L CA -1.042 53.839 54.840 0.069 0.000 0.802 490 L CB 1.819 43.855 42.059 -0.038 0.000 1.175 490 L HN 0.352 nan 8.230 nan 0.000 0.448 491 S N 0.919 116.710 115.700 0.152 0.000 2.584 491 S HA 0.214 4.683 4.470 -0.001 0.000 0.270 491 S C 1.060 175.724 174.600 0.107 0.000 1.346 491 S CA -0.109 58.169 58.200 0.131 0.000 1.018 491 S CB 1.451 64.756 63.200 0.175 0.000 0.899 491 S HN 0.717 nan 8.310 nan 0.000 0.542 492 A N 1.568 124.440 122.820 0.086 0.000 1.933 492 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 492 A C 1.975 179.625 177.584 0.111 0.000 1.175 492 A CA 1.409 53.487 52.037 0.070 0.000 0.628 492 A CB -0.880 18.155 19.000 0.059 0.000 0.814 492 A HN 0.881 nan 8.150 nan 0.000 0.444 493 I N -1.882 118.790 120.570 0.170 0.000 2.439 493 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 493 I C 1.943 178.237 176.117 0.295 0.000 1.139 493 I CA 0.812 62.273 61.300 0.267 0.000 1.438 493 I CB -0.375 37.800 38.000 0.293 0.000 1.085 493 I HN 0.381 nan 8.210 nan 0.000 0.427 494 F N 1.604 121.502 119.950 -0.087 0.000 2.163 494 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 494 F C 2.479 178.093 175.800 -0.311 0.000 1.094 494 F CA 1.420 59.075 58.000 -0.575 0.000 1.290 494 F CB -0.660 38.005 39.000 -0.558 0.000 1.017 494 F HN 0.001 nan 8.300 nan 0.000 0.483 495 R N 0.053 120.470 120.500 -0.138 0.000 2.096 495 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 495 R C 1.899 178.122 176.300 -0.127 0.000 1.127 495 R CA 1.800 57.763 56.100 -0.228 0.000 0.968 495 R CB -0.786 29.435 30.300 -0.133 0.000 0.861 495 R HN 0.338 nan 8.270 nan 0.000 0.440 496 D N 0.024 120.432 120.400 0.013 0.000 2.117 496 D HA -0.176 4.464 4.640 -0.001 0.000 0.198 496 D C 1.636 177.961 176.300 0.041 0.000 0.982 496 D CA 0.756 54.807 54.000 0.084 0.000 0.828 496 D CB -0.028 40.908 40.800 0.227 0.000 0.967 496 D HN 0.101 nan 8.370 nan 0.000 0.464 497 F N 0.789 120.616 119.950 -0.205 0.000 2.069 497 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 497 F C 1.881 177.504 175.800 -0.295 0.000 1.113 497 F CA 1.339 59.041 58.000 -0.497 0.000 1.214 497 F CB -0.392 38.293 39.000 -0.525 0.000 0.978 497 F HN -0.008 nan 8.300 nan 0.000 0.474 498 L N 0.346 121.424 121.223 -0.242 0.000 2.013 498 L HA -0.317 4.023 4.340 -0.001 0.000 0.212 498 L C 2.304 178.969 176.870 -0.342 0.000 1.073 498 L CA 1.587 56.218 54.840 -0.347 0.000 0.753 498 L CB -0.892 40.907 42.059 -0.433 0.000 0.890 498 L HN 0.210 nan 8.230 nan 0.000 0.432 499 N N -0.316 118.234 118.700 -0.252 0.000 2.223 499 N HA -0.147 4.593 4.740 -0.001 0.000 0.185 499 N C 1.871 177.277 175.510 -0.174 0.000 1.016 499 N CA 0.963 53.903 53.050 -0.184 0.000 0.863 499 N CB -0.220 38.201 38.487 -0.110 0.000 0.983 499 N HN 0.278 nan 8.380 nan 0.000 0.429 500 R N 0.235 120.609 120.500 -0.210 0.000 2.148 500 R HA 0.091 4.431 4.340 -0.001 0.000 0.223 500 R C 2.144 178.308 176.300 -0.226 0.000 1.088 500 R CA 0.363 56.356 56.100 -0.178 0.000 0.985 500 R CB -0.895 29.306 30.300 -0.166 0.000 0.880 500 R HN 0.307 nan 8.270 nan 0.000 0.451 501 C N 0.166 119.243 119.300 -0.372 0.000 2.492 501 C HA 0.143 4.603 4.460 -0.001 0.000 0.279 501 C C 1.953 176.787 174.990 -0.260 0.000 1.335 501 C CA 0.081 58.901 59.018 -0.331 0.000 1.734 501 C CB -0.466 27.001 27.740 -0.455 0.000 2.027 501 C HN 0.269 nan 8.230 nan 0.000 0.496 502 L N 0.745 121.761 121.223 -0.346 0.000 2.912 502 L HA 0.229 4.569 4.340 -0.001 0.000 0.240 502 L C 0.186 177.003 176.870 -0.088 0.000 1.262 502 L CA 0.106 54.658 54.840 -0.479 0.000 1.058 502 L CB -0.532 41.103 42.059 -0.708 0.000 1.383 502 L HN 0.355 nan 8.230 nan 0.000 0.512 503 D N 0.467 120.895 120.400 0.048 0.000 2.304 503 D HA 0.066 4.705 4.640 -0.001 0.000 0.250 503 D C 1.035 177.468 176.300 0.222 0.000 1.107 503 D CA -0.310 53.751 54.000 0.102 0.000 0.885 503 D CB 1.303 42.130 40.800 0.046 0.000 1.192 503 D HN 0.034 nan 8.370 nan 0.000 0.436 504 M N 1.449 121.152 119.600 0.172 0.000 2.086 504 M HA -0.116 4.364 4.480 -0.001 0.000 0.261 504 M C 0.847 177.182 176.300 0.059 0.000 1.067 504 M CA 1.072 56.445 55.300 0.121 0.000 1.116 504 M CB -0.761 31.879 32.600 0.067 0.000 1.348 504 M HN 0.424 nan 8.290 nan 0.000 0.407 505 D N 1.719 122.148 120.400 0.049 0.000 2.349 505 D HA 0.041 4.681 4.640 -0.001 0.000 0.266 505 D C 1.152 177.476 176.300 0.041 0.000 1.293 505 D CA -0.029 53.989 54.000 0.031 0.000 0.926 505 D CB 1.341 42.155 40.800 0.024 0.000 1.090 505 D HN -0.102 nan 8.370 nan 0.000 0.502 506 V N 4.580 124.513 119.914 0.032 0.000 2.278 506 V HA -0.340 3.780 4.120 -0.001 0.000 0.251 506 V C 2.779 178.896 176.094 0.039 0.000 1.062 506 V CA 2.840 65.164 62.300 0.040 0.000 1.038 506 V CB -1.035 30.804 31.823 0.027 0.000 0.646 506 V HN 0.784 nan 8.190 nan 0.000 0.447 507 E N 0.187 120.403 120.200 0.028 0.000 2.118 507 E HA -0.299 4.050 4.350 -0.001 0.000 0.195 507 E C 2.250 178.867 176.600 0.030 0.000 0.992 507 E CA 2.299 58.714 56.400 0.026 0.000 0.804 507 E CB -0.812 28.899 29.700 0.019 0.000 0.741 507 E HN 0.760 nan 8.360 nan 0.000 0.458 508 K N 0.354 120.772 120.400 0.031 0.000 2.296 508 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 508 K C 1.721 178.340 176.600 0.033 0.000 1.048 508 K CA 0.692 56.996 56.287 0.030 0.000 0.966 508 K CB -0.364 32.152 32.500 0.026 0.000 0.754 508 K HN 0.453 nan 8.250 nan 0.000 0.466 509 R N 0.562 121.088 120.500 0.043 0.000 2.537 509 R HA 0.217 4.557 4.340 -0.001 0.000 0.280 509 R C 0.561 176.883 176.300 0.036 0.000 1.058 509 R CA 0.336 56.462 56.100 0.044 0.000 1.057 509 R CB 0.348 30.698 30.300 0.082 0.000 0.973 509 R HN 0.398 nan 8.270 nan 0.000 0.438 510 G N 2.071 110.879 108.800 0.013 0.000 2.491 510 G HA2 0.073 4.032 3.960 -0.001 0.000 0.238 510 G HA3 0.073 4.032 3.960 -0.001 0.000 0.238 510 G C -0.206 174.727 174.900 0.055 0.000 1.277 510 G CA -0.309 44.809 45.100 0.029 0.000 0.851 510 G HN 0.735 nan 8.290 nan 0.000 0.573 511 S N 0.539 116.287 115.700 0.079 0.000 2.707 511 S HA 0.611 5.081 4.470 -0.001 0.000 0.276 511 S C 1.634 176.313 174.600 0.131 0.000 1.179 511 S CA 0.084 58.352 58.200 0.113 0.000 0.992 511 S CB 1.590 64.854 63.200 0.106 0.000 1.030 511 S HN 1.210 nan 8.310 nan 0.000 0.554 512 A N 1.208 124.135 122.820 0.178 0.000 1.877 512 A HA 0.077 4.397 4.320 -0.001 0.000 0.216 512 A C 2.406 180.068 177.584 0.130 0.000 1.186 512 A CA 2.162 54.288 52.037 0.148 0.000 0.620 512 A CB -1.890 17.183 19.000 0.122 0.000 0.822 512 A HN 1.229 nan 8.150 nan 0.000 0.443 513 K N 0.238 120.713 120.400 0.125 0.000 2.103 513 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 513 K C 1.752 178.417 176.600 0.108 0.000 1.048 513 K CA 1.905 58.256 56.287 0.107 0.000 0.930 513 K CB -0.817 31.740 32.500 0.095 0.000 0.716 513 K HN 0.797 nan 8.250 nan 0.000 0.444 514 E N 0.119 120.385 120.200 0.111 0.000 2.046 514 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 514 E C 2.155 178.849 176.600 0.157 0.000 0.982 514 E CA 1.025 57.493 56.400 0.114 0.000 0.800 514 E CB -0.157 29.602 29.700 0.099 0.000 0.756 514 E HN 0.454 nan 8.360 nan 0.000 0.449 515 L N 0.903 122.228 121.223 0.171 0.000 2.275 515 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 515 L C 2.271 179.325 176.870 0.307 0.000 1.119 515 L CA 0.449 55.444 54.840 0.257 0.000 0.790 515 L CB -0.186 41.983 42.059 0.184 0.000 0.919 515 L HN 0.149 nan 8.230 nan 0.000 0.443 516 L N -0.688 120.659 121.223 0.206 0.000 2.362 516 L HA -0.163 4.176 4.340 -0.001 0.000 0.219 516 L C 2.339 179.297 176.870 0.147 0.000 1.134 516 L CA 0.677 55.615 54.840 0.163 0.000 0.807 516 L CB -0.216 41.912 42.059 0.115 0.000 0.927 516 L HN 0.345 nan 8.230 nan 0.000 0.447 517 Q N -1.642 118.253 119.800 0.160 0.000 2.408 517 Q HA 0.029 4.369 4.340 -0.001 0.000 0.205 517 Q C 0.571 176.660 176.000 0.148 0.000 0.919 517 Q CA 0.180 56.055 55.803 0.121 0.000 0.932 517 Q CB -0.061 28.733 28.738 0.092 0.000 1.058 517 Q HN 0.426 nan 8.270 nan 0.000 0.517 518 H N 1.810 120.976 119.070 0.161 0.000 3.001 518 H HA -0.014 4.542 4.556 -0.001 0.000 0.334 518 H C 0.764 176.183 175.328 0.152 0.000 1.034 518 H CA 0.924 57.098 56.048 0.211 0.000 1.420 518 H CB 0.795 30.803 29.762 0.410 0.000 1.405 518 H HN 0.202 nan 8.280 nan 0.000 0.593 519 Q N 3.672 123.453 119.800 -0.033 0.000 2.364 519 Q HA -0.146 4.193 4.340 -0.001 0.000 0.207 519 Q C 1.681 177.800 176.000 0.198 0.000 0.970 519 Q CA 0.851 56.689 55.803 0.058 0.000 0.888 519 Q CB -0.006 28.717 28.738 -0.026 0.000 0.951 519 Q HN 0.634 nan 8.270 nan 0.000 0.469 520 F N 1.220 121.379 119.950 0.348 0.000 2.171 520 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 520 F C 1.521 177.245 175.800 -0.126 0.000 1.090 520 F CA 1.169 59.220 58.000 0.085 0.000 1.293 520 F CB -0.138 38.846 39.000 -0.025 0.000 1.013 520 F HN -0.033 nan 8.300 nan 0.000 0.486 521 L N 0.140 121.186 121.223 -0.296 0.000 2.275 521 L HA -0.180 4.160 4.340 -0.001 0.000 0.215 521 L C 2.111 178.793 176.870 -0.314 0.000 1.119 521 L CA 1.174 55.753 54.840 -0.436 0.000 0.790 521 L CB -0.764 41.190 42.059 -0.175 0.000 0.919 521 L HN 0.101 nan 8.230 nan 0.000 0.443 522 K N 0.771 121.061 120.400 -0.183 0.000 2.439 522 K HA -0.048 4.271 4.320 -0.001 0.000 0.197 522 K C 1.723 178.226 176.600 -0.162 0.000 1.041 522 K CA 0.850 57.057 56.287 -0.133 0.000 0.970 522 K CB -0.045 32.418 32.500 -0.062 0.000 0.773 522 K HN 0.490 nan 8.250 nan 0.000 0.479 523 I N -2.429 117.994 120.570 -0.246 0.000 3.812 523 I HA 0.197 4.366 4.170 -0.001 0.000 0.320 523 I C 0.482 176.441 176.117 -0.263 0.000 1.276 523 I CA -0.581 60.590 61.300 -0.216 0.000 1.164 523 I CB 0.005 37.889 38.000 -0.193 0.000 1.009 523 I HN -0.221 nan 8.210 nan 0.000 0.431 524 A N 2.038 124.670 122.820 -0.313 0.000 2.546 524 A HA 0.169 4.489 4.320 -0.001 0.000 0.243 524 A C 0.363 177.838 177.584 -0.182 0.000 1.063 524 A CA 0.211 52.079 52.037 -0.283 0.000 0.757 524 A CB 0.051 18.890 19.000 -0.268 0.000 0.991 524 A HN 0.504 nan 8.150 nan 0.000 0.503 525 K N 2.629 122.933 120.400 -0.161 0.000 2.098 525 K HA 0.386 4.706 4.320 -0.001 0.000 0.244 525 K C -2.241 174.300 176.600 -0.099 0.000 1.014 525 K CA -1.556 54.664 56.287 -0.113 0.000 0.917 525 K CB 0.311 32.752 32.500 -0.098 0.000 1.072 525 K HN 0.567 nan 8.250 nan 0.000 0.477 526 P HA -0.022 nan 4.420 nan 0.000 0.269 526 P C 0.450 177.710 177.300 -0.067 0.000 1.215 526 P CA 0.186 63.246 63.100 -0.067 0.000 0.780 526 P CB 0.539 32.207 31.700 -0.053 0.000 0.898 527 L N 1.592 122.777 121.223 -0.063 0.000 2.187 527 L HA -0.204 4.136 4.340 -0.001 0.000 0.213 527 L C 2.575 179.414 176.870 -0.051 0.000 1.100 527 L CA 1.960 56.764 54.840 -0.060 0.000 0.765 527 L CB -0.960 41.066 42.059 -0.055 0.000 0.904 527 L HN 0.475 nan 8.230 nan 0.000 0.437 528 S N -0.825 114.847 115.700 -0.046 0.000 2.465 528 S HA -0.179 4.291 4.470 -0.001 0.000 0.241 528 S C 2.081 176.657 174.600 -0.040 0.000 1.000 528 S CA 1.078 59.254 58.200 -0.040 0.000 0.964 528 S CB -0.579 62.599 63.200 -0.035 0.000 0.763 528 S HN 0.577 nan 8.310 nan 0.000 0.512 529 S N 1.774 117.447 115.700 -0.046 0.000 2.474 529 S HA 0.120 4.590 4.470 -0.001 0.000 0.235 529 S C 1.633 176.208 174.600 -0.042 0.000 0.997 529 S CA 0.609 58.782 58.200 -0.044 0.000 0.949 529 S CB -0.782 62.385 63.200 -0.054 0.000 0.766 529 S HN 0.612 nan 8.310 nan 0.000 0.517 530 L N 1.897 123.094 121.223 -0.044 0.000 2.418 530 L HA 0.029 4.369 4.340 -0.001 0.000 0.218 530 L C 2.981 179.831 176.870 -0.034 0.000 1.125 530 L CA 1.067 55.883 54.840 -0.040 0.000 0.835 530 L CB -1.265 40.768 42.059 -0.044 0.000 0.953 530 L HN 0.519 nan 8.230 nan 0.000 0.454 531 T N -1.879 112.654 114.554 -0.033 0.000 2.737 531 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 531 T C -0.397 174.289 174.700 -0.024 0.000 1.040 531 T CA 0.981 63.064 62.100 -0.030 0.000 1.142 531 T CB -1.565 67.287 68.868 -0.028 0.000 0.861 531 T HN 0.174 nan 8.240 nan 0.000 0.456 532 P HA 0.118 nan 4.420 nan 0.000 0.217 532 P C 1.722 179.012 177.300 -0.017 0.000 1.151 532 P CA 0.704 63.793 63.100 -0.018 0.000 0.828 532 P CB -0.233 31.456 31.700 -0.018 0.000 0.788 533 L N -1.441 119.771 121.223 -0.019 0.000 2.056 533 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 533 L C 2.388 179.248 176.870 -0.016 0.000 1.078 533 L CA 1.330 56.161 54.840 -0.016 0.000 0.749 533 L CB -0.866 41.182 42.059 -0.018 0.000 0.901 533 L HN -0.065 nan 8.230 nan 0.000 0.433 534 I N 0.156 120.713 120.570 -0.021 0.000 2.179 534 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 534 I C 2.872 178.978 176.117 -0.018 0.000 1.088 534 I CA 1.183 62.469 61.300 -0.023 0.000 1.357 534 I CB -0.482 37.498 38.000 -0.032 0.000 1.051 534 I HN 0.195 nan 8.210 nan 0.000 0.409 535 A N 0.865 123.675 122.820 -0.016 0.000 1.865 535 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 535 A C 2.562 180.142 177.584 -0.007 0.000 1.191 535 A CA 2.103 54.133 52.037 -0.011 0.000 0.623 535 A CB -1.006 17.988 19.000 -0.010 0.000 0.826 535 A HN 0.434 nan 8.150 nan 0.000 0.444 536 A N -0.202 122.613 122.820 -0.008 0.000 1.883 536 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 536 A C 2.550 180.132 177.584 -0.004 0.000 1.186 536 A CA 2.441 54.475 52.037 -0.005 0.000 0.624 536 A CB -1.166 17.831 19.000 -0.005 0.000 0.822 536 A HN 1.157 nan 8.150 nan 0.000 0.444 537 A N -0.551 122.266 122.820 -0.005 0.000 1.902 537 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 537 A C 2.149 179.732 177.584 -0.002 0.000 1.181 537 A CA 2.089 54.124 52.037 -0.004 0.000 0.623 537 A CB -0.471 18.525 19.000 -0.006 0.000 0.818 537 A HN 0.554 nan 8.150 nan 0.000 0.443 538 K N -0.723 119.675 120.400 -0.003 0.000 2.026 538 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 538 K C 2.344 178.947 176.600 0.005 0.000 1.048 538 K CA 1.809 58.096 56.287 0.001 0.000 0.929 538 K CB -0.281 32.218 32.500 -0.000 0.000 0.713 538 K HN 0.521 nan 8.250 nan 0.000 0.439 539 E N 0.423 120.625 120.200 0.003 0.000 2.085 539 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 539 E C 1.821 178.424 176.600 0.005 0.000 0.994 539 E CA 1.634 58.036 56.400 0.005 0.000 0.801 539 E CB -0.923 28.778 29.700 0.003 0.000 0.743 539 E HN 0.563 nan 8.360 nan 0.000 0.453 540 A N 0.333 123.155 122.820 0.003 0.000 2.067 540 A HA 0.121 4.441 4.320 -0.001 0.000 0.219 540 A C 1.990 179.577 177.584 0.004 0.000 1.158 540 A CA 1.382 53.421 52.037 0.003 0.000 0.661 540 A CB -0.396 18.605 19.000 0.002 0.000 0.801 540 A HN 0.439 nan 8.150 nan 0.000 0.452 541 T N 0.000 114.557 114.554 0.005 0.000 3.816 541 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 541 T CA 0.000 62.104 62.100 0.006 0.000 1.349 541 T CB 0.000 68.872 68.868 0.007 0.000 0.612 541 T HN 0.000 nan 8.240 nan 0.000 0.658