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 3g58_1_B DATA FIRST_RESID 252 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 252 T HA 0.000 nan 4.350 nan 0.000 0.228 252 T C 0.000 174.702 174.700 0.003 0.000 1.109 252 T CA 0.000 62.101 62.100 0.002 0.000 1.349 252 T CB 0.000 68.870 68.868 0.004 0.000 0.612 253 E N 0.726 120.927 120.200 0.002 0.000 2.564 253 E HA 0.132 4.620 4.350 0.229 0.000 0.203 253 E C 1.556 178.158 176.600 0.003 0.000 0.867 253 E CA -0.300 56.101 56.400 0.002 0.000 1.250 253 E CB 0.034 29.734 29.700 0.001 0.000 1.215 253 E HN 0.423 nan 8.360 nan 0.000 0.566 254 Q N 1.004 120.805 119.800 0.001 0.000 2.311 254 Q HA -0.042 4.436 4.340 0.229 0.000 0.203 254 Q C 1.956 177.959 176.000 0.004 0.000 0.954 254 Q CA 0.716 56.520 55.803 0.002 0.000 0.885 254 Q CB 0.181 28.919 28.738 -0.001 0.000 0.963 254 Q HN 0.313 nan 8.270 nan 0.000 0.471 255 E N 1.059 121.261 120.200 0.003 0.000 2.171 255 E HA -0.258 4.230 4.350 0.229 0.000 0.197 255 E C 1.356 177.961 176.600 0.009 0.000 0.997 255 E CA 1.219 57.622 56.400 0.005 0.000 0.810 255 E CB 0.129 29.832 29.700 0.005 0.000 0.738 255 E HN 0.239 nan 8.360 nan 0.000 0.467 256 D N -0.391 120.014 120.400 0.009 0.000 2.117 256 D HA -0.124 4.654 4.640 0.229 0.000 0.198 256 D C 1.975 178.282 176.300 0.013 0.000 0.982 256 D CA 1.079 55.085 54.000 0.011 0.000 0.828 256 D CB 0.052 40.857 40.800 0.009 0.000 0.967 256 D HN 0.087 nan 8.370 nan 0.000 0.464 257 V N 0.896 120.817 119.914 0.012 0.000 2.307 257 V HA -0.192 4.066 4.120 0.229 0.000 0.245 257 V C 2.628 178.735 176.094 0.020 0.000 1.045 257 V CA 1.251 63.561 62.300 0.017 0.000 1.024 257 V CB -0.623 31.209 31.823 0.015 0.000 0.651 257 V HN 0.199 nan 8.190 nan 0.000 0.449 258 L N 1.232 122.464 121.223 0.016 0.000 1.989 258 L HA -0.161 4.316 4.340 0.229 0.000 0.211 258 L C 2.547 179.426 176.870 0.015 0.000 1.071 258 L CA 2.484 57.333 54.840 0.015 0.000 0.749 258 L CB -1.147 40.918 42.059 0.009 0.000 0.890 258 L HN 0.238 nan 8.230 nan 0.000 0.431 259 A N -0.846 121.983 122.820 0.016 0.000 1.927 259 A HA -0.330 4.127 4.320 0.229 0.000 0.220 259 A C 2.406 179.998 177.584 0.014 0.000 1.185 259 A CA 2.445 54.492 52.037 0.016 0.000 0.639 259 A CB -0.651 18.359 19.000 0.017 0.000 0.820 259 A HN 0.544 nan 8.150 nan 0.000 0.451 260 K N -0.812 119.597 120.400 0.015 0.000 2.025 260 K HA -0.106 4.352 4.320 0.229 0.000 0.207 260 K C 2.065 178.671 176.600 0.010 0.000 1.049 260 K CA 1.297 57.592 56.287 0.015 0.000 0.933 260 K CB -0.116 32.397 32.500 0.021 0.000 0.714 260 K HN 0.424 nan 8.250 nan 0.000 0.438 261 E N 0.811 121.021 120.200 0.018 0.000 2.118 261 E HA -0.186 4.301 4.350 0.229 0.000 0.195 261 E C 1.896 178.481 176.600 -0.025 0.000 0.992 261 E CA 1.009 57.413 56.400 0.007 0.000 0.804 261 E CB -0.092 29.634 29.700 0.043 0.000 0.741 261 E HN 0.338 nan 8.360 nan 0.000 0.458 262 L N 0.754 121.972 121.223 -0.009 0.000 2.551 262 L HA -0.079 4.398 4.340 0.229 0.000 0.228 262 L C 1.984 178.849 176.870 -0.007 0.000 1.153 262 L CA 0.439 55.273 54.840 -0.011 0.000 0.851 262 L CB -0.168 41.891 42.059 0.001 0.000 0.959 262 L HN 0.054 nan 8.230 nan 0.000 0.451 263 E N -0.058 120.138 120.200 -0.007 0.000 2.338 263 E HA -0.171 4.317 4.350 0.229 0.000 0.197 263 E C 0.671 177.268 176.600 -0.005 0.000 1.007 263 E CA 0.647 57.046 56.400 -0.001 0.000 0.849 263 E CB 0.108 29.809 29.700 0.001 0.000 0.774 263 E HN 0.445 nan 8.360 nan 0.000 0.506 264 D N 0.150 120.531 120.400 -0.033 0.000 2.328 264 D HA -0.043 4.735 4.640 0.229 0.000 0.226 264 D C 1.527 177.826 176.300 -0.002 0.000 1.066 264 D CA 0.060 54.036 54.000 -0.040 0.000 0.861 264 D CB 0.418 41.141 40.800 -0.128 0.000 0.912 264 D HN -0.015 nan 8.370 nan 0.000 0.521 265 V N 1.192 121.117 119.914 0.019 0.000 2.546 265 V HA -0.243 4.015 4.120 0.229 0.000 0.254 265 V C 1.055 177.254 176.094 0.175 0.000 1.076 265 V CA 1.593 63.926 62.300 0.056 0.000 1.087 265 V CB -0.195 31.637 31.823 0.015 0.000 0.674 265 V HN 0.152 nan 8.190 nan 0.000 0.470 266 N N 0.228 119.027 118.700 0.165 0.000 2.383 266 N HA 0.096 4.974 4.740 0.229 0.000 0.192 266 N C 0.113 175.694 175.510 0.119 0.000 1.141 266 N CA 0.357 53.508 53.050 0.168 0.000 0.851 266 N CB 0.092 38.653 38.487 0.123 0.000 0.976 266 N HN 0.577 nan 8.380 nan 0.000 0.465 267 K N -0.225 120.241 120.400 0.110 0.000 2.221 267 K HA 0.167 4.625 4.320 0.229 0.000 0.258 267 K C -0.555 176.148 176.600 0.171 0.000 0.944 267 K CA -0.689 55.670 56.287 0.120 0.000 0.823 267 K CB 1.861 34.394 32.500 0.056 0.000 1.113 267 K HN 0.094 nan 8.250 nan 0.000 0.431 268 W N 2.496 123.788 121.300 -0.014 0.000 2.489 268 W HA 0.016 4.815 4.660 0.231 0.000 0.327 268 W C 0.511 177.022 176.519 -0.013 0.000 1.436 268 W CA 1.496 58.830 57.345 -0.019 0.000 1.315 268 W CB 0.416 29.853 29.460 -0.038 0.000 1.373 268 W HN 1.034 nan 8.180 nan 0.000 0.557 269 G N 4.215 112.942 108.800 -0.122 0.000 2.159 269 G HA2 -0.276 3.822 3.960 0.229 0.000 0.170 269 G HA3 -0.276 3.822 3.960 0.229 0.000 0.170 269 G C -0.315 174.559 174.900 -0.044 0.000 1.007 269 G CA -0.326 44.743 45.100 -0.051 0.000 0.672 269 G HN 0.560 nan 8.290 nan 0.000 0.507 270 L N 1.663 122.828 121.223 -0.098 0.000 2.640 270 L HA 0.186 4.664 4.340 0.229 0.000 0.300 270 L C 0.915 177.761 176.870 -0.041 0.000 1.259 270 L CA 0.703 55.462 54.840 -0.135 0.000 0.879 270 L CB -0.059 41.941 42.059 -0.098 0.000 1.125 270 L HN 0.383 nan 8.230 nan 0.000 0.507 271 H N 4.363 123.420 119.070 -0.023 0.000 2.970 271 H HA 0.072 4.765 4.556 0.229 0.000 0.226 271 H C 1.158 176.457 175.328 -0.048 0.000 1.909 271 H CA -0.073 55.967 56.048 -0.012 0.000 1.388 271 H CB 0.439 30.202 29.762 0.002 0.000 1.773 271 H HN 0.637 nan 8.280 nan 0.000 0.559 272 V N 1.653 121.554 119.914 -0.022 0.000 2.407 272 V HA -0.273 3.985 4.120 0.229 0.000 0.248 272 V C 1.464 177.410 176.094 -0.247 0.000 1.055 272 V CA 1.755 63.947 62.300 -0.180 0.000 1.049 272 V CB -0.438 31.226 31.823 -0.266 0.000 0.662 272 V HN 0.536 nan 8.190 nan 0.000 0.455 273 F N 0.360 120.269 119.950 -0.069 0.000 2.186 273 F HA -0.032 4.632 4.527 0.227 0.000 0.299 273 F C 2.639 178.392 175.800 -0.078 0.000 1.090 273 F CA 1.745 59.671 58.000 -0.123 0.000 1.307 273 F CB -0.605 38.266 39.000 -0.214 0.000 1.019 273 F HN 0.028 nan 8.300 nan 0.000 0.489 274 R N 0.250 120.820 120.500 0.117 0.000 2.075 274 R HA -0.118 4.360 4.340 0.229 0.000 0.232 274 R C 2.255 178.578 176.300 0.038 0.000 1.126 274 R CA 1.415 57.553 56.100 0.063 0.000 0.963 274 R CB -0.599 29.738 30.300 0.062 0.000 0.858 274 R HN 0.303 nan 8.270 nan 0.000 0.435 275 I N 0.428 121.014 120.570 0.025 0.000 2.226 275 I HA -0.280 4.028 4.170 0.229 0.000 0.245 275 I C 2.559 178.665 176.117 -0.018 0.000 1.100 275 I CA 1.231 62.529 61.300 -0.003 0.000 1.374 275 I CB -0.343 37.644 38.000 -0.023 0.000 1.057 275 I HN 0.190 nan 8.210 nan 0.000 0.413 276 A N 0.527 123.330 122.820 -0.029 0.000 1.883 276 A HA -0.257 4.201 4.320 0.229 0.000 0.217 276 A C 2.208 179.787 177.584 -0.008 0.000 1.186 276 A CA 1.949 53.969 52.037 -0.028 0.000 0.624 276 A CB -0.617 18.368 19.000 -0.025 0.000 0.822 276 A HN 0.465 nan 8.150 nan 0.000 0.444 277 E N -0.246 119.959 120.200 0.008 0.000 2.031 277 E HA -0.129 4.359 4.350 0.229 0.000 0.193 277 E C 1.960 178.558 176.600 -0.003 0.000 0.994 277 E CA 1.234 57.636 56.400 0.003 0.000 0.800 277 E CB -0.314 29.389 29.700 0.005 0.000 0.752 277 E HN 0.605 nan 8.360 nan 0.000 0.447 278 L N 1.095 122.318 121.223 -0.000 0.000 2.191 278 L HA -0.126 4.352 4.340 0.229 0.000 0.212 278 L C 2.402 179.267 176.870 -0.007 0.000 1.103 278 L CA 1.117 55.956 54.840 -0.002 0.000 0.769 278 L CB -0.321 41.741 42.059 0.005 0.000 0.908 278 L HN 0.169 nan 8.230 nan 0.000 0.438 279 S N -0.668 115.025 115.700 -0.012 0.000 2.593 279 S HA 0.156 4.764 4.470 0.229 0.000 0.217 279 S C 1.357 175.944 174.600 -0.022 0.000 0.966 279 S CA 0.211 58.400 58.200 -0.019 0.000 0.914 279 S CB 0.078 63.263 63.200 -0.026 0.000 0.776 279 S HN 0.490 nan 8.310 nan 0.000 0.523 280 G N 2.108 110.898 108.800 -0.018 0.000 2.298 280 G HA2 -0.325 3.773 3.960 0.229 0.000 0.287 280 G HA3 -0.325 3.773 3.960 0.229 0.000 0.287 280 G C 0.162 175.049 174.900 -0.021 0.000 1.075 280 G CA 0.064 45.153 45.100 -0.018 0.000 0.960 280 G HN 0.952 nan 8.290 nan 0.000 0.502 281 N N -1.206 117.482 118.700 -0.020 0.000 2.740 281 N HA -0.195 4.683 4.740 0.229 0.000 0.248 281 N C 0.767 176.256 175.510 -0.034 0.000 1.062 281 N CA 1.635 54.672 53.050 -0.023 0.000 0.704 281 N CB -0.548 37.931 38.487 -0.014 0.000 0.968 281 N HN 0.809 nan 8.380 nan 0.000 0.547 282 R N -0.316 120.160 120.500 -0.041 0.000 2.834 282 R HA 0.188 4.665 4.340 0.229 0.000 0.362 282 R C -1.696 174.566 176.300 -0.062 0.000 1.147 282 R CA -0.896 55.172 56.100 -0.052 0.000 1.125 282 R CB 0.839 31.109 30.300 -0.049 0.000 1.361 282 R HN 0.312 nan 8.270 nan 0.000 0.598 283 P HA -0.172 nan 4.420 nan 0.000 0.217 283 P C 1.371 178.612 177.300 -0.100 0.000 1.150 283 P CA 0.752 63.800 63.100 -0.087 0.000 0.832 283 P CB 0.366 31.998 31.700 -0.112 0.000 0.787 284 L N -0.133 121.015 121.223 -0.126 0.000 2.056 284 L HA -0.078 4.399 4.340 0.229 0.000 0.207 284 L C 2.298 179.114 176.870 -0.089 0.000 1.078 284 L CA 2.227 56.985 54.840 -0.136 0.000 0.749 284 L CB -1.651 40.291 42.059 -0.196 0.000 0.901 284 L HN -0.080 nan 8.230 nan 0.000 0.433 285 T N -1.282 113.225 114.554 -0.079 0.000 2.674 285 T HA -0.156 4.332 4.350 0.229 0.000 0.265 285 T C 1.944 176.626 174.700 -0.030 0.000 1.039 285 T CA 1.703 63.764 62.100 -0.066 0.000 1.150 285 T CB -0.375 68.448 68.868 -0.075 0.000 0.864 285 T HN 0.172 nan 8.240 nan 0.000 0.427 286 V N 1.171 121.069 119.914 -0.027 0.000 2.358 286 V HA -0.097 4.161 4.120 0.229 0.000 0.246 286 V C 2.383 178.496 176.094 0.032 0.000 1.047 286 V CA 1.405 63.714 62.300 0.014 0.000 1.035 286 V CB -0.527 31.292 31.823 -0.006 0.000 0.658 286 V HN 0.461 nan 8.190 nan 0.000 0.452 287 I N -1.020 119.542 120.570 -0.014 0.000 2.252 287 I HA -0.246 4.062 4.170 0.229 0.000 0.245 287 I C 2.548 178.659 176.117 -0.009 0.000 1.102 287 I CA 1.304 62.588 61.300 -0.028 0.000 1.385 287 I CB -0.291 37.673 38.000 -0.060 0.000 1.064 287 I HN 0.257 nan 8.210 nan 0.000 0.414 288 M N -0.324 119.277 119.600 0.001 0.000 2.086 288 M HA -0.250 4.367 4.480 0.229 0.000 0.261 288 M C 2.470 178.800 176.300 0.050 0.000 1.067 288 M CA 1.901 57.217 55.300 0.027 0.000 1.116 288 M CB -1.409 31.151 32.600 -0.067 0.000 1.348 288 M HN 0.293 nan 8.290 nan 0.000 0.407 289 H N 0.333 119.361 119.070 -0.070 0.000 2.319 289 H HA -0.103 4.591 4.556 0.229 0.000 0.299 289 H C 1.784 177.139 175.328 0.045 0.000 1.092 289 H CA 2.632 58.660 56.048 -0.034 0.000 1.302 289 H CB -0.210 29.526 29.762 -0.043 0.000 1.373 289 H HN 0.270 nan 8.280 nan 0.000 0.497 290 T N 0.599 115.139 114.554 -0.023 0.000 2.720 290 T HA -0.133 4.354 4.350 0.229 0.000 0.268 290 T C 2.237 176.887 174.700 -0.084 0.000 1.037 290 T CA 1.675 63.727 62.100 -0.081 0.000 1.144 290 T CB -0.275 68.572 68.868 -0.035 0.000 0.864 290 T HN 0.295 nan 8.240 nan 0.000 0.444 291 I N -0.133 120.401 120.570 -0.061 0.000 2.252 291 I HA -0.099 4.208 4.170 0.229 0.000 0.245 291 I C 2.032 178.177 176.117 0.047 0.000 1.102 291 I CA 1.188 62.406 61.300 -0.137 0.000 1.385 291 I CB -0.329 37.544 38.000 -0.212 0.000 1.064 291 I HN 0.129 nan 8.210 nan 0.000 0.414 292 F N 1.096 120.996 119.950 -0.082 0.000 2.134 292 F HA -0.237 4.429 4.527 0.230 0.000 0.299 292 F C 2.744 178.511 175.800 -0.056 0.000 1.097 292 F CA 1.337 59.323 58.000 -0.023 0.000 1.264 292 F CB -0.695 38.314 39.000 0.015 0.000 1.001 292 F HN 0.099 nan 8.300 nan 0.000 0.479 293 Q N -0.030 119.784 119.800 0.023 0.000 2.050 293 Q HA -0.232 4.246 4.340 0.229 0.000 0.202 293 Q C 2.217 178.207 176.000 -0.016 0.000 0.980 293 Q CA 1.628 57.400 55.803 -0.051 0.000 0.840 293 Q CB -0.722 27.910 28.738 -0.176 0.000 0.898 293 Q HN 0.394 nan 8.270 nan 0.000 0.424 294 E N 0.969 121.158 120.200 -0.018 0.000 2.130 294 E HA -0.159 4.329 4.350 0.229 0.000 0.196 294 E C 1.363 177.985 176.600 0.037 0.000 0.998 294 E CA 1.216 57.623 56.400 0.013 0.000 0.806 294 E CB 0.063 29.772 29.700 0.016 0.000 0.738 294 E HN 0.162 nan 8.360 nan 0.000 0.459 295 R N -0.097 120.419 120.500 0.028 0.000 2.359 295 R HA 0.047 4.524 4.340 0.229 0.000 0.231 295 R C -0.021 176.280 176.300 0.001 0.000 0.913 295 R CA 0.562 56.678 56.100 0.026 0.000 1.075 295 R CB 0.229 30.538 30.300 0.015 0.000 1.087 295 R HN 0.090 nan 8.270 nan 0.000 0.515 296 D N 0.351 120.754 120.400 0.006 0.000 2.811 296 D HA -0.195 4.583 4.640 0.229 0.000 0.231 296 D C 0.537 176.840 176.300 0.006 0.000 1.157 296 D CA 0.505 54.508 54.000 0.005 0.000 0.716 296 D CB -0.929 39.865 40.800 -0.009 0.000 1.077 296 D HN 0.282 nan 8.370 nan 0.000 0.428 297 L N -0.803 120.429 121.223 0.015 0.000 2.217 297 L HA -0.115 4.362 4.340 0.229 0.000 0.211 297 L C 2.344 179.337 176.870 0.205 0.000 1.107 297 L CA 0.546 55.425 54.840 0.065 0.000 0.783 297 L CB -0.216 41.702 42.059 -0.236 0.000 0.919 297 L HN 0.192 nan 8.230 nan 0.000 0.442 298 L N -0.275 121.072 121.223 0.205 0.000 2.017 298 L HA -0.209 4.269 4.340 0.229 0.000 0.208 298 L C 2.532 179.480 176.870 0.129 0.000 1.073 298 L CA 1.727 56.694 54.840 0.211 0.000 0.745 298 L CB -0.591 41.576 42.059 0.180 0.000 0.894 298 L HN 0.088 nan 8.230 nan 0.000 0.432 299 K N -0.836 119.603 120.400 0.065 0.000 2.001 299 K HA -0.114 4.344 4.320 0.229 0.000 0.208 299 K C 2.123 178.698 176.600 -0.042 0.000 1.048 299 K CA 1.813 58.110 56.287 0.016 0.000 0.932 299 K CB -0.509 31.989 32.500 -0.004 0.000 0.715 299 K HN 0.243 nan 8.250 nan 0.000 0.437 300 T N 0.717 115.198 114.554 -0.121 0.000 2.685 300 T HA -0.161 4.326 4.350 0.229 0.000 0.268 300 T C 1.135 175.546 174.700 -0.482 0.000 1.034 300 T CA 1.525 63.403 62.100 -0.370 0.000 1.149 300 T CB -0.185 68.331 68.868 -0.586 0.000 0.860 300 T HN 0.096 nan 8.240 nan 0.000 0.449 301 F N 0.568 120.543 119.950 0.042 0.000 2.654 301 F HA 0.405 5.071 4.527 0.232 0.000 0.303 301 F C 0.732 176.573 175.800 0.068 0.000 1.099 301 F CA -0.759 57.277 58.000 0.060 0.000 1.270 301 F CB -0.137 38.916 39.000 0.089 0.000 1.024 301 F HN -0.073 nan 8.300 nan 0.000 0.548 302 K N 1.076 121.573 120.400 0.162 0.000 3.148 302 K HA -0.206 4.252 4.320 0.229 0.000 0.267 302 K C -0.485 176.195 176.600 0.132 0.000 0.996 302 K CA 0.321 56.679 56.287 0.118 0.000 0.737 302 K CB -1.871 30.682 32.500 0.089 0.000 1.308 302 K HN 0.319 nan 8.250 nan 0.000 0.470 303 I N 1.548 122.214 120.570 0.159 0.000 2.312 303 I HA 0.166 4.474 4.170 0.229 0.000 0.291 303 I C -1.859 174.317 176.117 0.098 0.000 1.031 303 I CA -2.425 58.954 61.300 0.131 0.000 1.293 303 I CB 0.634 38.743 38.000 0.181 0.000 1.403 303 I HN -0.109 nan 8.210 nan 0.000 0.484 304 P HA -0.050 nan 4.420 nan 0.000 0.268 304 P C 0.808 178.144 177.300 0.058 0.000 1.204 304 P CA 0.007 63.140 63.100 0.055 0.000 0.768 304 P CB 1.062 32.784 31.700 0.036 0.000 0.842 305 V N 3.293 123.248 119.914 0.070 0.000 2.515 305 V HA -0.206 4.052 4.120 0.229 0.000 0.250 305 V C 1.602 177.721 176.094 0.041 0.000 1.058 305 V CA 2.464 64.816 62.300 0.087 0.000 1.064 305 V CB -0.882 31.011 31.823 0.116 0.000 0.675 305 V HN 0.622 nan 8.190 nan 0.000 0.461 306 D N -1.087 119.328 120.400 0.024 0.000 2.117 306 D HA -0.186 4.592 4.640 0.229 0.000 0.198 306 D C 1.972 178.277 176.300 0.007 0.000 0.982 306 D CA 1.916 55.919 54.000 0.005 0.000 0.828 306 D CB -0.953 39.851 40.800 0.007 0.000 0.967 306 D HN 0.473 nan 8.370 nan 0.000 0.464 307 T N 1.278 115.840 114.554 0.014 0.000 2.708 307 T HA -0.130 4.358 4.350 0.229 0.000 0.266 307 T C 1.961 176.671 174.700 0.015 0.000 1.037 307 T CA 1.097 63.204 62.100 0.013 0.000 1.146 307 T CB -0.432 68.435 68.868 -0.001 0.000 0.865 307 T HN 0.072 nan 8.240 nan 0.000 0.435 308 L N 0.976 122.200 121.223 0.001 0.000 2.012 308 L HA 0.001 4.478 4.340 0.229 0.000 0.210 308 L C 2.133 178.999 176.870 -0.007 0.000 1.073 308 L CA 1.618 56.445 54.840 -0.021 0.000 0.748 308 L CB -0.594 41.451 42.059 -0.024 0.000 0.891 308 L HN 0.273 nan 8.230 nan 0.000 0.431 309 I N -1.326 119.229 120.570 -0.025 0.000 2.353 309 I HA -0.243 4.064 4.170 0.229 0.000 0.248 309 I C 2.170 178.264 176.117 -0.038 0.000 1.119 309 I CA 1.425 62.685 61.300 -0.066 0.000 1.417 309 I CB -0.638 37.291 38.000 -0.119 0.000 1.078 309 I HN 0.255 nan 8.210 nan 0.000 0.421 310 T N 0.003 114.553 114.554 -0.007 0.000 2.708 310 T HA -0.248 4.239 4.350 0.229 0.000 0.266 310 T C 1.790 176.500 174.700 0.016 0.000 1.037 310 T CA 1.569 63.672 62.100 0.005 0.000 1.146 310 T CB -0.468 68.412 68.868 0.021 0.000 0.865 310 T HN 0.335 nan 8.240 nan 0.000 0.435 311 Y N 1.839 122.109 120.300 -0.049 0.000 2.097 311 Y HA -0.106 4.583 4.550 0.232 0.000 0.282 311 Y C 2.052 177.933 175.900 -0.032 0.000 1.152 311 Y CA 1.183 59.258 58.100 -0.042 0.000 1.136 311 Y CB -0.589 37.824 38.460 -0.077 0.000 0.975 311 Y HN 0.106 nan 8.280 nan 0.000 0.498 312 L N -0.581 120.609 121.223 -0.055 0.000 2.042 312 L HA -0.307 4.170 4.340 0.229 0.000 0.210 312 L C 2.594 179.370 176.870 -0.156 0.000 1.076 312 L CA 1.864 56.629 54.840 -0.126 0.000 0.749 312 L CB -0.559 41.461 42.059 -0.065 0.000 0.893 312 L HN 0.346 nan 8.230 nan 0.000 0.432 313 M N -1.082 118.451 119.600 -0.111 0.000 2.117 313 M HA -0.186 4.432 4.480 0.229 0.000 0.262 313 M C 2.307 178.563 176.300 -0.075 0.000 1.065 313 M CA 1.936 57.187 55.300 -0.080 0.000 1.114 313 M CB -0.579 31.985 32.600 -0.059 0.000 1.361 313 M HN 0.240 nan 8.290 nan 0.000 0.408 314 T N 1.160 115.649 114.554 -0.109 0.000 2.708 314 T HA -0.161 4.326 4.350 0.229 0.000 0.266 314 T C 1.676 176.358 174.700 -0.030 0.000 1.037 314 T CA 1.345 63.411 62.100 -0.056 0.000 1.146 314 T CB -0.389 68.418 68.868 -0.102 0.000 0.865 314 T HN 0.237 nan 8.240 nan 0.000 0.435 315 L N 1.356 122.394 121.223 -0.309 0.000 2.012 315 L HA -0.078 4.399 4.340 0.229 0.000 0.210 315 L C 2.452 179.373 176.870 0.084 0.000 1.073 315 L CA 2.026 56.731 54.840 -0.225 0.000 0.748 315 L CB -0.701 41.106 42.059 -0.421 0.000 0.891 315 L HN 0.287 nan 8.230 nan 0.000 0.431 316 E N -0.897 119.328 120.200 0.040 0.000 2.118 316 E HA -0.253 4.235 4.350 0.229 0.000 0.195 316 E C 1.630 178.311 176.600 0.135 0.000 0.992 316 E CA 1.432 57.893 56.400 0.101 0.000 0.804 316 E CB -0.049 29.638 29.700 -0.020 0.000 0.741 316 E HN 0.554 nan 8.360 nan 0.000 0.458 317 D N -0.577 119.861 120.400 0.064 0.000 2.263 317 D HA -0.126 4.652 4.640 0.229 0.000 0.208 317 D C 0.921 177.170 176.300 -0.085 0.000 0.971 317 D CA 1.003 54.992 54.000 -0.018 0.000 0.867 317 D CB -0.155 40.596 40.800 -0.083 0.000 0.929 317 D HN 0.392 nan 8.370 nan 0.000 0.492 318 H N -1.737 117.357 119.070 0.041 0.000 2.529 318 H HA 0.148 4.822 4.556 0.196 0.000 0.277 318 H C -0.330 175.018 175.328 0.032 0.000 1.004 318 H CA -0.131 55.932 56.048 0.026 0.000 1.167 318 H CB -0.081 29.648 29.762 -0.054 0.000 1.445 318 H HN 0.087 nan 8.280 nan 0.000 0.554 319 Y N 0.601 120.992 120.300 0.151 0.000 2.299 319 Y HA 0.129 4.835 4.550 0.259 0.000 0.326 319 Y C 0.650 176.695 175.900 0.243 0.000 1.164 319 Y CA -0.345 57.852 58.100 0.162 0.000 1.234 319 Y CB 0.558 39.052 38.460 0.056 0.000 1.219 319 Y HN 0.247 nan 8.280 nan 0.000 0.497 320 H N 1.919 121.101 119.070 0.188 0.000 2.668 320 H HA 0.252 4.881 4.556 0.121 0.000 0.303 320 H C 0.424 175.817 175.328 0.108 0.000 1.074 320 H CA -0.101 56.018 56.048 0.118 0.000 1.406 320 H CB 1.455 31.288 29.762 0.119 0.000 1.442 320 H HN 0.969 nan 8.280 nan 0.000 0.482 321 A N 3.382 126.295 122.820 0.154 0.000 2.015 321 A HA -0.182 4.276 4.320 0.229 0.000 0.219 321 A C 1.790 179.431 177.584 0.093 0.000 1.163 321 A CA 1.467 53.562 52.037 0.096 0.000 0.646 321 A CB -0.128 18.897 19.000 0.042 0.000 0.806 321 A HN 0.840 nan 8.150 nan 0.000 0.448 322 D N -0.558 119.906 120.400 0.107 0.000 2.349 322 D HA 0.052 4.830 4.640 0.229 0.000 0.224 322 D C 0.078 176.448 176.300 0.116 0.000 1.029 322 D CA 0.160 54.215 54.000 0.092 0.000 0.879 322 D CB -0.321 40.523 40.800 0.074 0.000 0.906 322 D HN 0.151 nan 8.370 nan 0.000 0.528 323 V N 1.330 121.336 119.914 0.153 0.000 2.383 323 V HA 0.408 4.665 4.120 0.229 0.000 0.275 323 V C 1.435 177.589 176.094 0.101 0.000 1.036 323 V CA -0.256 62.129 62.300 0.140 0.000 0.889 323 V CB 1.170 33.099 31.823 0.176 0.000 0.985 323 V HN 0.186 nan 8.190 nan 0.000 0.459 324 A N 3.942 126.807 122.820 0.075 0.000 1.969 324 A HA -0.121 4.337 4.320 0.229 0.000 0.218 324 A C 1.715 179.352 177.584 0.089 0.000 1.169 324 A CA 1.652 53.724 52.037 0.058 0.000 0.635 324 A CB -0.232 18.783 19.000 0.025 0.000 0.810 324 A HN 0.922 nan 8.150 nan 0.000 0.445 325 Y N -1.161 119.077 120.300 -0.103 0.000 2.569 325 Y HA 0.218 4.903 4.550 0.225 0.000 0.278 325 Y C 0.773 176.503 175.900 -0.284 0.000 1.130 325 Y CA 0.339 58.318 58.100 -0.202 0.000 1.280 325 Y CB 0.239 38.415 38.460 -0.474 0.000 1.379 325 Y HN 0.339 nan 8.280 nan 0.000 0.508 326 H N 2.283 121.343 119.070 -0.016 0.000 3.220 326 H HA 0.164 4.860 4.556 0.232 0.000 0.225 326 H C -0.756 174.602 175.328 0.050 0.000 1.869 326 H CA -0.055 55.911 56.048 -0.137 0.000 1.428 326 H CB -0.950 28.487 29.762 -0.541 0.000 1.792 326 H HN 0.396 nan 8.280 nan 0.000 0.595 327 N N -0.718 118.062 118.700 0.133 0.000 3.201 327 N HA 0.030 4.907 4.740 0.229 0.000 0.344 327 N C 0.929 176.368 175.510 -0.119 0.000 1.465 327 N CA -0.986 52.167 53.050 0.171 0.000 0.731 327 N CB 0.295 38.848 38.487 0.111 0.000 1.677 327 N HN 0.119 nan 8.380 nan 0.000 0.631 328 N N -0.006 118.564 118.700 -0.217 0.000 2.381 328 N HA -0.090 4.787 4.740 0.229 0.000 0.182 328 N C 1.123 176.430 175.510 -0.338 0.000 1.025 328 N CA 1.040 53.788 53.050 -0.504 0.000 0.888 328 N CB -0.400 37.939 38.487 -0.247 0.000 0.965 328 N HN 0.662 nan 8.380 nan 0.000 0.438 329 I N 0.361 120.832 120.570 -0.164 0.000 2.286 329 I HA -0.190 4.117 4.170 0.229 0.000 0.245 329 I C 2.595 178.666 176.117 -0.076 0.000 1.104 329 I CA 1.156 62.392 61.300 -0.106 0.000 1.397 329 I CB -0.508 37.468 38.000 -0.041 0.000 1.072 329 I HN 0.147 nan 8.210 nan 0.000 0.417 330 H N 1.619 120.560 119.070 -0.216 0.000 2.353 330 H HA -0.121 4.570 4.556 0.226 0.000 0.300 330 H C 2.146 177.268 175.328 -0.343 0.000 1.090 330 H CA 1.755 57.521 56.048 -0.469 0.000 1.327 330 H CB -0.024 29.340 29.762 -0.662 0.000 1.383 330 H HN 0.272 nan 8.280 nan 0.000 0.508 331 A N 1.061 123.596 122.820 -0.475 0.000 1.877 331 A HA -0.067 4.391 4.320 0.229 0.000 0.216 331 A C 2.689 180.062 177.584 -0.353 0.000 1.186 331 A CA 1.893 53.644 52.037 -0.476 0.000 0.620 331 A CB -1.495 17.017 19.000 -0.814 0.000 0.822 331 A HN 0.640 nan 8.150 nan 0.000 0.443 332 A N -0.034 122.591 122.820 -0.325 0.000 1.917 332 A HA -0.268 4.190 4.320 0.229 0.000 0.219 332 A C 1.854 179.306 177.584 -0.219 0.000 1.182 332 A CA 2.439 54.340 52.037 -0.227 0.000 0.633 332 A CB -0.756 18.127 19.000 -0.196 0.000 0.819 332 A HN 0.589 nan 8.150 nan 0.000 0.448 333 D N -0.820 119.415 120.400 -0.275 0.000 2.123 333 D HA -0.087 4.690 4.640 0.229 0.000 0.200 333 D C 1.730 177.834 176.300 -0.326 0.000 0.976 333 D CA 1.411 55.238 54.000 -0.288 0.000 0.831 333 D CB -0.072 40.530 40.800 -0.330 0.000 0.974 333 D HN 0.151 nan 8.370 nan 0.000 0.469 334 V N -0.165 119.510 119.914 -0.399 0.000 2.453 334 V HA -0.154 4.103 4.120 0.229 0.000 0.247 334 V C 2.587 178.553 176.094 -0.214 0.000 1.048 334 V CA 0.975 63.062 62.300 -0.354 0.000 1.049 334 V CB -0.186 31.349 31.823 -0.480 0.000 0.672 334 V HN 0.141 nan 8.190 nan 0.000 0.457 335 V N -0.147 119.670 119.914 -0.161 0.000 2.261 335 V HA -0.303 3.954 4.120 0.229 0.000 0.246 335 V C 2.545 178.637 176.094 -0.003 0.000 1.047 335 V CA 2.371 64.635 62.300 -0.060 0.000 1.015 335 V CB -0.621 31.179 31.823 -0.039 0.000 0.642 335 V HN 0.551 nan 8.190 nan 0.000 0.446 336 Q N -0.210 119.567 119.800 -0.039 0.000 2.119 336 Q HA -0.167 4.311 4.340 0.229 0.000 0.201 336 Q C 2.379 178.414 176.000 0.058 0.000 0.972 336 Q CA 2.111 57.929 55.803 0.025 0.000 0.847 336 Q CB -0.139 28.573 28.738 -0.044 0.000 0.903 336 Q HN 0.659 nan 8.270 nan 0.000 0.433 337 S N 0.003 115.663 115.700 -0.066 0.000 2.368 337 S HA -0.094 4.514 4.470 0.229 0.000 0.224 337 S C 1.966 176.667 174.600 0.167 0.000 1.029 337 S CA 1.579 59.760 58.200 -0.033 0.000 0.988 337 S CB -0.345 62.715 63.200 -0.234 0.000 0.838 337 S HN 0.459 nan 8.310 nan 0.000 0.462 338 T N 0.765 115.356 114.554 0.060 0.000 2.746 338 T HA -0.155 4.333 4.350 0.229 0.000 0.267 338 T C 1.717 176.488 174.700 0.118 0.000 1.039 338 T CA 1.779 63.912 62.100 0.054 0.000 1.142 338 T CB -0.462 68.399 68.868 -0.012 0.000 0.866 338 T HN 0.612 nan 8.240 nan 0.000 0.444 339 H N 1.017 120.122 119.070 0.058 0.000 2.352 339 H HA -0.042 4.652 4.556 0.229 0.000 0.299 339 H C 1.970 177.365 175.328 0.111 0.000 1.097 339 H CA 1.567 57.658 56.048 0.072 0.000 1.311 339 H CB -0.606 29.192 29.762 0.060 0.000 1.377 339 H HN 0.147 nan 8.280 nan 0.000 0.504 340 V N 0.607 120.533 119.914 0.019 0.000 2.358 340 V HA -0.221 4.036 4.120 0.229 0.000 0.246 340 V C 2.755 178.897 176.094 0.080 0.000 1.047 340 V CA 1.780 64.106 62.300 0.043 0.000 1.035 340 V CB -0.639 31.378 31.823 0.323 0.000 0.658 340 V HN 0.403 nan 8.190 nan 0.000 0.452 341 L N -0.739 120.581 121.223 0.161 0.000 2.083 341 L HA -0.179 4.298 4.340 0.229 0.000 0.209 341 L C 2.383 179.359 176.870 0.177 0.000 1.083 341 L CA 1.389 56.326 54.840 0.161 0.000 0.752 341 L CB -0.515 41.599 42.059 0.092 0.000 0.899 341 L HN 0.296 nan 8.230 nan 0.000 0.433 342 L N -0.958 120.334 121.223 0.115 0.000 2.187 342 L HA -0.184 4.294 4.340 0.229 0.000 0.213 342 L C 2.056 178.989 176.870 0.104 0.000 1.100 342 L CA 0.873 55.793 54.840 0.133 0.000 0.765 342 L CB -0.285 41.825 42.059 0.086 0.000 0.904 342 L HN 0.147 nan 8.230 nan 0.000 0.437 343 S N -1.768 113.946 115.700 0.022 0.000 2.634 343 S HA 0.011 4.618 4.470 0.229 0.000 0.221 343 S C 0.806 175.418 174.600 0.021 0.000 0.952 343 S CA -0.060 58.138 58.200 -0.004 0.000 0.930 343 S CB -0.140 63.008 63.200 -0.086 0.000 0.780 343 S HN 0.291 nan 8.310 nan 0.000 0.498 344 T N 3.397 117.990 114.554 0.065 0.000 2.928 344 T HA 0.102 4.590 4.350 0.229 0.000 0.305 344 T C -1.639 173.071 174.700 0.016 0.000 1.035 344 T CA -1.448 60.684 62.100 0.053 0.000 1.145 344 T CB 0.706 69.647 68.868 0.122 0.000 0.963 344 T HN 0.007 nan 8.240 nan 0.000 0.545 345 P HA -0.112 nan 4.420 nan 0.000 0.216 345 P C 1.165 178.437 177.300 -0.046 0.000 1.154 345 P CA 1.261 64.342 63.100 -0.032 0.000 0.865 345 P CB -0.006 31.666 31.700 -0.046 0.000 0.789 346 A N -1.386 121.396 122.820 -0.062 0.000 2.178 346 A HA -0.095 4.363 4.320 0.229 0.000 0.218 346 A C 1.811 179.340 177.584 -0.092 0.000 1.157 346 A CA 1.155 53.138 52.037 -0.090 0.000 0.689 346 A CB -1.292 17.630 19.000 -0.130 0.000 0.787 346 A HN 0.200 nan 8.150 nan 0.000 0.465 347 L N -0.789 120.404 121.223 -0.049 0.000 2.728 347 L HA 0.173 4.651 4.340 0.229 0.000 0.238 347 L C 0.659 177.499 176.870 -0.051 0.000 1.143 347 L CA -0.297 54.510 54.840 -0.055 0.000 0.937 347 L CB 0.029 42.133 42.059 0.075 0.000 1.225 347 L HN 0.409 nan 8.230 nan 0.000 0.507 348 E N 1.543 121.719 120.200 -0.040 0.000 2.480 348 E HA 0.077 4.564 4.350 0.229 0.000 0.258 348 E C 1.153 177.726 176.600 -0.046 0.000 0.984 348 E CA 0.778 57.161 56.400 -0.027 0.000 0.930 348 E CB 0.484 30.168 29.700 -0.027 0.000 0.936 348 E HN 0.307 nan 8.360 nan 0.000 0.466 349 A N 2.765 125.571 122.820 -0.024 0.000 2.945 349 A HA -0.240 4.218 4.320 0.229 0.000 0.263 349 A C 1.080 178.620 177.584 -0.073 0.000 1.293 349 A CA 1.149 53.168 52.037 -0.031 0.000 0.944 349 A CB -2.107 16.873 19.000 -0.033 0.000 1.093 349 A HN 0.472 nan 8.150 nan 0.000 0.786 350 V N -1.759 118.069 119.914 -0.144 0.000 2.379 350 V HA 0.106 4.364 4.120 0.229 0.000 0.243 350 V C 1.246 177.149 176.094 -0.318 0.000 1.035 350 V CA 1.747 63.856 62.300 -0.319 0.000 1.035 350 V CB -0.406 31.078 31.823 -0.564 0.000 0.673 350 V HN 0.515 nan 8.190 nan 0.000 0.457 351 F N 1.182 121.141 119.950 0.014 0.000 2.385 351 F HA 0.450 5.116 4.527 0.232 0.000 0.336 351 F C 1.071 176.890 175.800 0.032 0.000 1.100 351 F CA -1.018 56.996 58.000 0.024 0.000 1.116 351 F CB 0.741 39.760 39.000 0.031 0.000 1.166 351 F HN 0.036 nan 8.300 nan 0.000 0.511 352 T N -1.735 112.973 114.554 0.258 0.000 2.766 352 T HA 0.090 4.577 4.350 0.229 0.000 0.295 352 T C 0.877 175.685 174.700 0.180 0.000 1.024 352 T CA -0.706 61.495 62.100 0.169 0.000 1.018 352 T CB 0.724 69.681 68.868 0.150 0.000 1.002 352 T HN 0.516 nan 8.240 nan 0.000 0.532 353 D N -0.056 120.443 120.400 0.166 0.000 2.178 353 D HA -0.071 4.707 4.640 0.229 0.000 0.201 353 D C 1.910 178.430 176.300 0.367 0.000 0.980 353 D CA 0.697 54.833 54.000 0.226 0.000 0.842 353 D CB -0.192 40.682 40.800 0.123 0.000 0.948 353 D HN 0.394 nan 8.370 nan 0.000 0.472 354 L N 1.360 122.807 121.223 0.374 0.000 2.046 354 L HA -0.141 4.336 4.340 0.229 0.000 0.208 354 L C 2.003 178.887 176.870 0.024 0.000 1.077 354 L CA 1.689 56.629 54.840 0.166 0.000 0.747 354 L CB -0.287 41.858 42.059 0.143 0.000 0.896 354 L HN -0.072 nan 8.230 nan 0.000 0.432 355 E N -0.589 119.655 120.200 0.072 0.000 2.072 355 E HA -0.211 4.277 4.350 0.229 0.000 0.191 355 E C 2.271 178.829 176.600 -0.071 0.000 0.985 355 E CA 1.474 57.873 56.400 -0.001 0.000 0.801 355 E CB -0.178 29.560 29.700 0.063 0.000 0.750 355 E HN 0.519 nan 8.360 nan 0.000 0.452 356 I N 0.821 121.394 120.570 0.005 0.000 2.127 356 I HA -0.281 4.026 4.170 0.229 0.000 0.241 356 I C 2.455 178.561 176.117 -0.018 0.000 1.075 356 I CA 0.721 62.021 61.300 -0.000 0.000 1.334 356 I CB -0.170 37.872 38.000 0.069 0.000 1.040 356 I HN 0.152 nan 8.210 nan 0.000 0.405 357 L N 1.041 122.245 121.223 -0.032 0.000 2.042 357 L HA -0.187 4.290 4.340 0.229 0.000 0.210 357 L C 2.501 179.377 176.870 0.011 0.000 1.076 357 L CA 2.178 56.964 54.840 -0.090 0.000 0.749 357 L CB -0.747 41.143 42.059 -0.282 0.000 0.893 357 L HN 0.204 nan 8.230 nan 0.000 0.432 358 A N -0.469 122.333 122.820 -0.031 0.000 1.877 358 A HA -0.080 4.378 4.320 0.229 0.000 0.216 358 A C 2.456 180.088 177.584 0.080 0.000 1.186 358 A CA 1.814 53.870 52.037 0.031 0.000 0.620 358 A CB -1.206 17.784 19.000 -0.018 0.000 0.822 358 A HN 0.585 nan 8.150 nan 0.000 0.443 359 A N -0.326 122.491 122.820 -0.005 0.000 1.930 359 A HA -0.031 4.427 4.320 0.229 0.000 0.217 359 A C 2.113 179.717 177.584 0.034 0.000 1.175 359 A CA 1.512 53.532 52.037 -0.028 0.000 0.627 359 A CB -0.532 18.397 19.000 -0.118 0.000 0.815 359 A HN 0.496 nan 8.150 nan 0.000 0.443 360 I N -2.223 118.400 120.570 0.089 0.000 2.333 360 I HA -0.138 4.170 4.170 0.229 0.000 0.246 360 I C 2.292 178.553 176.117 0.240 0.000 1.106 360 I CA 1.106 62.496 61.300 0.151 0.000 1.411 360 I CB -0.281 37.823 38.000 0.173 0.000 1.082 360 I HN 0.413 nan 8.210 nan 0.000 0.420 361 F N 1.970 122.016 119.950 0.160 0.000 2.102 361 F HA -0.234 4.433 4.527 0.233 0.000 0.298 361 F C 2.508 178.373 175.800 0.109 0.000 1.105 361 F CA 1.440 59.556 58.000 0.195 0.000 1.239 361 F CB -0.456 38.694 39.000 0.251 0.000 0.991 361 F HN 0.008 nan 8.300 nan 0.000 0.474 362 A N -0.337 122.538 122.820 0.091 0.000 1.892 362 A HA -0.235 4.223 4.320 0.229 0.000 0.218 362 A C 2.372 179.926 177.584 -0.050 0.000 1.188 362 A CA 2.357 54.376 52.037 -0.031 0.000 0.631 362 A CB -1.400 17.623 19.000 0.038 0.000 0.822 362 A HN 0.465 nan 8.150 nan 0.000 0.447 363 S N -0.201 115.475 115.700 -0.040 0.000 2.370 363 S HA -0.087 4.520 4.470 0.229 0.000 0.226 363 S C 2.281 176.908 174.600 0.046 0.000 1.033 363 S CA 1.329 59.482 58.200 -0.078 0.000 1.011 363 S CB -0.519 62.621 63.200 -0.099 0.000 0.852 363 S HN 0.843 nan 8.310 nan 0.000 0.457 364 A N 1.638 124.449 122.820 -0.015 0.000 1.969 364 A HA 0.010 4.467 4.320 0.229 0.000 0.218 364 A C 2.075 179.652 177.584 -0.012 0.000 1.169 364 A CA 1.363 53.382 52.037 -0.029 0.000 0.635 364 A CB -0.697 18.291 19.000 -0.019 0.000 0.810 364 A HN 0.693 nan 8.150 nan 0.000 0.445 365 I N -2.965 117.507 120.570 -0.164 0.000 3.728 365 I HA 0.032 4.340 4.170 0.229 0.000 0.307 365 I C 1.906 177.941 176.117 -0.137 0.000 1.276 365 I CA 0.769 61.950 61.300 -0.199 0.000 1.285 365 I CB -0.533 37.173 38.000 -0.489 0.000 1.038 365 I HN 0.480 nan 8.210 nan 0.000 0.445 366 H N 0.216 119.208 119.070 -0.130 0.000 2.521 366 H HA -0.032 4.667 4.556 0.239 0.000 0.286 366 H C 0.109 175.230 175.328 -0.346 0.000 1.034 366 H CA 1.032 57.001 56.048 -0.132 0.000 1.278 366 H CB -0.225 29.498 29.762 -0.066 0.000 1.386 366 H HN 0.394 nan 8.280 nan 0.000 0.567 367 D N 1.057 120.874 120.400 -0.971 0.000 2.563 367 D HA 0.108 4.886 4.640 0.229 0.000 0.237 367 D C -0.057 175.713 176.300 -0.884 0.000 1.282 367 D CA -0.274 53.018 54.000 -1.179 0.000 0.816 367 D CB 0.934 41.460 40.800 -0.457 0.000 1.066 367 D HN 0.120 nan 8.370 nan 0.000 0.501 368 V N 1.412 120.827 119.914 -0.832 0.000 2.673 368 V HA 0.006 4.263 4.120 0.229 0.000 0.303 368 V C 0.719 176.579 176.094 -0.390 0.000 1.046 368 V CA 0.765 62.406 62.300 -1.099 0.000 1.126 368 V CB 0.847 32.265 31.823 -0.675 0.000 0.934 368 V HN 0.343 nan 8.190 nan 0.000 0.487 369 D N 2.987 123.166 120.400 -0.368 0.000 3.041 369 D HA -0.215 4.562 4.640 0.229 0.000 0.220 369 D C 0.163 176.375 176.300 -0.146 0.000 1.157 369 D CA 1.224 55.190 54.000 -0.058 0.000 0.876 369 D CB -1.630 39.241 40.800 0.117 0.000 1.107 369 D HN 0.887 nan 8.370 nan 0.000 0.422 370 H N 0.211 119.130 119.070 -0.251 0.000 3.046 370 H HA 0.123 4.820 4.556 0.235 0.000 0.303 370 H C -1.479 173.592 175.328 -0.430 0.000 1.002 370 H CA -0.199 55.765 56.048 -0.141 0.000 1.460 370 H CB 1.209 30.952 29.762 -0.033 0.000 1.493 370 H HN 0.149 nan 8.280 nan 0.000 0.559 371 P HA 0.079 nan 4.420 nan 0.000 0.249 371 P C 0.672 178.078 177.300 0.177 0.000 1.229 371 P CA 1.080 64.196 63.100 0.027 0.000 0.788 371 P CB 0.507 32.240 31.700 0.056 0.000 1.072 372 G N -0.177 108.857 108.800 0.390 0.000 2.143 372 G HA2 -0.169 3.929 3.960 0.229 0.000 0.249 372 G HA3 -0.169 3.929 3.960 0.229 0.000 0.249 372 G C 0.049 175.057 174.900 0.180 0.000 0.981 372 G CA 0.139 45.402 45.100 0.272 0.000 0.665 372 G HN 0.562 nan 8.290 nan 0.000 0.528 373 V N -2.079 117.918 119.914 0.138 0.000 3.040 373 V HA 0.955 5.213 4.120 0.229 0.000 0.312 373 V C 0.557 176.694 176.094 0.072 0.000 1.115 373 V CA -0.160 62.126 62.300 -0.023 0.000 0.998 373 V CB 1.561 33.165 31.823 -0.365 0.000 1.042 373 V HN 1.404 nan 8.190 nan 0.000 0.433 374 S N 1.556 117.297 115.700 0.067 0.000 2.614 374 S HA 0.261 4.869 4.470 0.229 0.000 0.265 374 S C 0.836 175.480 174.600 0.073 0.000 1.303 374 S CA -0.038 58.206 58.200 0.072 0.000 1.000 374 S CB 0.536 63.760 63.200 0.041 0.000 0.935 374 S HN 0.818 nan 8.310 nan 0.000 0.551 375 N N 1.032 119.746 118.700 0.024 0.000 2.060 375 N HA -0.191 4.686 4.740 0.229 0.000 0.195 375 N C 1.714 177.249 175.510 0.042 0.000 1.028 375 N CA 1.878 54.935 53.050 0.012 0.000 0.861 375 N CB -0.800 37.686 38.487 -0.002 0.000 1.029 375 N HN 0.789 nan 8.380 nan 0.000 0.428 376 Q N -0.195 119.636 119.800 0.052 0.000 2.167 376 Q HA 0.002 4.480 4.340 0.229 0.000 0.202 376 Q C 1.831 177.871 176.000 0.068 0.000 0.970 376 Q CA 0.969 56.798 55.803 0.043 0.000 0.855 376 Q CB -0.479 28.278 28.738 0.031 0.000 0.911 376 Q HN 0.418 nan 8.270 nan 0.000 0.438 377 F N -0.231 119.706 119.950 -0.022 0.000 2.102 377 F HA -0.152 4.504 4.527 0.216 0.000 0.298 377 F C 1.530 177.321 175.800 -0.015 0.000 1.105 377 F CA 1.338 59.330 58.000 -0.013 0.000 1.239 377 F CB -0.128 38.871 39.000 -0.002 0.000 0.991 377 F HN 0.077 nan 8.300 nan 0.000 0.474 378 L N -0.064 121.263 121.223 0.172 0.000 2.042 378 L HA -0.255 4.222 4.340 0.229 0.000 0.210 378 L C 2.428 179.275 176.870 -0.039 0.000 1.076 378 L CA 1.460 56.334 54.840 0.057 0.000 0.749 378 L CB -0.733 41.358 42.059 0.053 0.000 0.893 378 L HN 0.222 nan 8.230 nan 0.000 0.432 379 I N -0.228 120.324 120.570 -0.030 0.000 2.202 379 I HA -0.261 4.046 4.170 0.229 0.000 0.242 379 I C 2.198 178.266 176.117 -0.082 0.000 1.091 379 I CA 1.077 62.352 61.300 -0.042 0.000 1.368 379 I CB -0.396 37.592 38.000 -0.021 0.000 1.058 379 I HN 0.307 nan 8.210 nan 0.000 0.410 380 N N 0.472 119.101 118.700 -0.119 0.000 2.166 380 N HA -0.141 4.737 4.740 0.229 0.000 0.186 380 N C 1.817 177.214 175.510 -0.189 0.000 1.019 380 N CA 1.996 54.957 53.050 -0.147 0.000 0.856 380 N CB -0.615 37.769 38.487 -0.171 0.000 0.993 380 N HN 0.451 nan 8.380 nan 0.000 0.426 381 T N -1.944 112.447 114.554 -0.271 0.000 3.148 381 T HA 0.054 4.542 4.350 0.229 0.000 0.253 381 T C 0.227 174.846 174.700 -0.136 0.000 1.134 381 T CA -0.114 61.837 62.100 -0.248 0.000 1.051 381 T CB -0.130 68.521 68.868 -0.362 0.000 0.959 381 T HN 0.048 nan 8.240 nan 0.000 0.525 382 N N 1.656 120.293 118.700 -0.106 0.000 2.754 382 N HA -0.154 4.724 4.740 0.229 0.000 0.248 382 N C 0.046 175.522 175.510 -0.057 0.000 1.093 382 N CA 0.947 53.956 53.050 -0.068 0.000 0.699 382 N CB -2.191 36.262 38.487 -0.057 0.000 1.016 382 N HN 0.917 nan 8.380 nan 0.000 0.552 383 S N -1.120 114.546 115.700 -0.057 0.000 2.566 383 S HA 0.035 4.643 4.470 0.229 0.000 0.280 383 S C 1.410 175.986 174.600 -0.040 0.000 1.343 383 S CA 0.130 58.307 58.200 -0.038 0.000 1.036 383 S CB 1.701 64.887 63.200 -0.022 0.000 0.866 383 S HN 0.391 nan 8.310 nan 0.000 0.526 384 E N 1.474 121.650 120.200 -0.041 0.000 2.097 384 E HA -0.193 4.294 4.350 0.229 0.000 0.196 384 E C 1.693 178.251 176.600 -0.070 0.000 1.000 384 E CA 1.454 57.822 56.400 -0.052 0.000 0.804 384 E CB -0.242 29.430 29.700 -0.045 0.000 0.740 384 E HN 0.799 nan 8.360 nan 0.000 0.454 385 L N 0.097 121.277 121.223 -0.072 0.000 2.046 385 L HA -0.190 4.287 4.340 0.229 0.000 0.208 385 L C 2.644 179.525 176.870 0.018 0.000 1.077 385 L CA 1.180 55.986 54.840 -0.056 0.000 0.747 385 L CB -0.464 41.525 42.059 -0.117 0.000 0.896 385 L HN 0.260 nan 8.230 nan 0.000 0.432 386 A N -0.409 122.411 122.820 0.000 0.000 1.969 386 A HA -0.154 4.303 4.320 0.229 0.000 0.218 386 A C 2.216 179.800 177.584 0.000 0.000 1.169 386 A CA 1.201 53.250 52.037 0.019 0.000 0.635 386 A CB -0.535 18.462 19.000 -0.006 0.000 0.810 386 A HN 0.361 nan 8.150 nan 0.000 0.445 387 L N -1.665 119.537 121.223 -0.036 0.000 2.093 387 L HA -0.159 4.319 4.340 0.229 0.000 0.208 387 L C 2.685 179.500 176.870 -0.092 0.000 1.085 387 L CA 1.541 56.349 54.840 -0.052 0.000 0.755 387 L CB -0.255 41.771 42.059 -0.053 0.000 0.904 387 L HN 0.504 nan 8.230 nan 0.000 0.435 388 M N -1.062 118.440 119.600 -0.162 0.000 2.132 388 M HA -0.205 4.413 4.480 0.229 0.000 0.263 388 M C 1.177 177.235 176.300 -0.403 0.000 1.065 388 M CA 1.940 57.036 55.300 -0.340 0.000 1.122 388 M CB -0.258 32.032 32.600 -0.517 0.000 1.365 388 M HN 0.107 nan 8.290 nan 0.000 0.411 389 Y N 0.638 120.926 120.300 -0.020 0.000 2.571 389 Y HA 0.342 5.017 4.550 0.207 0.000 0.275 389 Y C 0.327 176.220 175.900 -0.012 0.000 1.179 389 Y CA -0.680 57.413 58.100 -0.012 0.000 1.242 389 Y CB -0.586 37.864 38.460 -0.016 0.000 1.126 389 Y HN 0.320 nan 8.280 nan 0.000 0.524 390 N N 1.239 119.982 118.700 0.073 0.000 2.727 390 N HA -0.238 4.640 4.740 0.229 0.000 0.249 390 N C -0.692 174.849 175.510 0.050 0.000 1.048 390 N CA 1.404 54.481 53.050 0.046 0.000 0.714 390 N CB -1.139 37.373 38.487 0.042 0.000 0.959 390 N HN 0.473 nan 8.380 nan 0.000 0.544 391 D N -2.228 118.203 120.400 0.052 0.000 2.983 391 D HA -0.162 4.615 4.640 0.229 0.000 0.225 391 D C -0.764 175.557 176.300 0.035 0.000 1.174 391 D CA 1.531 55.551 54.000 0.034 0.000 0.831 391 D CB -1.436 39.373 40.800 0.014 0.000 1.104 391 D HN 0.484 nan 8.370 nan 0.000 0.421 392 S N -0.512 115.220 115.700 0.054 0.000 2.596 392 S HA 0.436 5.044 4.470 0.229 0.000 0.318 392 S C 0.317 174.922 174.600 0.008 0.000 1.097 392 S CA -0.521 57.700 58.200 0.034 0.000 1.080 392 S CB 2.129 65.355 63.200 0.044 0.000 0.991 392 S HN 0.138 nan 8.310 nan 0.000 0.471 393 S N 1.371 117.062 115.700 -0.015 0.000 3.477 393 S HA -0.141 4.467 4.470 0.229 0.000 0.371 393 S C 1.382 175.902 174.600 -0.134 0.000 0.965 393 S CA 0.432 58.600 58.200 -0.054 0.000 1.239 393 S CB -1.540 61.630 63.200 -0.050 0.000 0.918 393 S HN 0.635 nan 8.310 nan 0.000 0.498 394 V N 0.645 120.501 119.914 -0.097 0.000 2.233 394 V HA -0.245 4.013 4.120 0.229 0.000 0.247 394 V C 2.263 178.203 176.094 -0.257 0.000 1.050 394 V CA 2.443 64.674 62.300 -0.114 0.000 1.010 394 V CB -0.480 31.330 31.823 -0.022 0.000 0.637 394 V HN 0.681 nan 8.190 nan 0.000 0.444 395 L N -0.515 120.545 121.223 -0.271 0.000 2.046 395 L HA -0.200 4.277 4.340 0.229 0.000 0.208 395 L C 2.629 179.073 176.870 -0.710 0.000 1.077 395 L CA 1.546 56.080 54.840 -0.510 0.000 0.747 395 L CB -0.518 41.250 42.059 -0.486 0.000 0.896 395 L HN 0.355 nan 8.230 nan 0.000 0.432 396 E N -0.186 119.826 120.200 -0.312 0.000 2.072 396 E HA -0.152 4.335 4.350 0.229 0.000 0.191 396 E C 1.989 178.485 176.600 -0.172 0.000 0.985 396 E CA 0.767 57.113 56.400 -0.090 0.000 0.801 396 E CB -0.192 29.521 29.700 0.022 0.000 0.750 396 E HN 0.339 nan 8.360 nan 0.000 0.452 397 N N 0.117 118.614 118.700 -0.338 0.000 2.104 397 N HA -0.209 4.669 4.740 0.229 0.000 0.190 397 N C 1.816 177.060 175.510 -0.444 0.000 1.024 397 N CA 1.400 54.139 53.050 -0.518 0.000 0.853 397 N CB -0.302 37.477 38.487 -1.180 0.000 1.008 397 N HN 0.265 nan 8.380 nan 0.000 0.424 398 H N 0.758 119.489 119.070 -0.566 0.000 2.357 398 H HA -0.031 4.615 4.556 0.150 0.000 0.301 398 H C 1.854 177.085 175.328 -0.163 0.000 1.082 398 H CA 1.642 57.529 56.048 -0.268 0.000 1.342 398 H CB -0.129 29.488 29.762 -0.242 0.000 1.389 398 H HN 0.295 nan 8.280 nan 0.000 0.511 399 H N 0.047 119.007 119.070 -0.183 0.000 2.319 399 H HA -0.134 4.556 4.556 0.224 0.000 0.299 399 H C 2.625 177.821 175.328 -0.219 0.000 1.092 399 H CA 1.540 57.443 56.048 -0.241 0.000 1.302 399 H CB -0.629 29.036 29.762 -0.163 0.000 1.373 399 H HN 0.348 nan 8.280 nan 0.000 0.497 400 L N 0.124 121.340 121.223 -0.010 0.000 2.017 400 L HA -0.166 4.312 4.340 0.229 0.000 0.208 400 L C 2.887 179.809 176.870 0.086 0.000 1.073 400 L CA 1.127 55.968 54.840 0.002 0.000 0.745 400 L CB -0.503 41.637 42.059 0.134 0.000 0.894 400 L HN 0.239 nan 8.230 nan 0.000 0.432 401 A N -0.667 122.214 122.820 0.103 0.000 1.902 401 A HA -0.155 4.303 4.320 0.229 0.000 0.217 401 A C 2.295 179.928 177.584 0.080 0.000 1.181 401 A CA 1.850 53.994 52.037 0.179 0.000 0.623 401 A CB -0.824 18.305 19.000 0.215 0.000 0.818 401 A HN 0.212 nan 8.150 nan 0.000 0.443 402 V N -0.096 119.745 119.914 -0.120 0.000 2.358 402 V HA -0.153 4.105 4.120 0.229 0.000 0.246 402 V C 2.843 178.875 176.094 -0.104 0.000 1.047 402 V CA 1.860 64.054 62.300 -0.177 0.000 1.035 402 V CB -1.501 30.101 31.823 -0.367 0.000 0.658 402 V HN 0.609 nan 8.190 nan 0.000 0.452 403 G N -0.451 108.268 108.800 -0.136 0.000 2.469 403 G HA2 -0.265 3.833 3.960 0.229 0.000 0.219 403 G HA3 -0.265 3.833 3.960 0.229 0.000 0.219 403 G C 1.436 176.389 174.900 0.089 0.000 1.150 403 G CA 1.088 46.113 45.100 -0.125 0.000 0.763 403 G HN 0.448 nan 8.290 nan 0.000 0.561 404 F N 0.851 120.938 119.950 0.228 0.000 2.128 404 F HA 0.148 4.812 4.527 0.228 0.000 0.295 404 F C 2.523 178.426 175.800 0.172 0.000 1.100 404 F CA 1.258 59.407 58.000 0.247 0.000 1.260 404 F CB -0.493 38.617 39.000 0.183 0.000 1.009 404 F HN 0.024 nan 8.300 nan 0.000 0.476 405 K N 0.923 121.497 120.400 0.291 0.000 2.113 405 K HA -0.152 4.306 4.320 0.229 0.000 0.208 405 K C 1.860 178.540 176.600 0.133 0.000 1.047 405 K CA 1.305 57.691 56.287 0.165 0.000 0.928 405 K CB -0.646 31.908 32.500 0.091 0.000 0.716 405 K HN 0.258 nan 8.250 nan 0.000 0.446 406 L N 0.342 121.639 121.223 0.124 0.000 2.265 406 L HA -0.130 4.348 4.340 0.229 0.000 0.215 406 L C 1.930 178.966 176.870 0.277 0.000 1.117 406 L CA 0.584 55.484 54.840 0.101 0.000 0.782 406 L CB -0.379 41.646 42.059 -0.058 0.000 0.914 406 L HN 0.194 nan 8.230 nan 0.000 0.441 407 L N -0.675 120.747 121.223 0.332 0.000 2.265 407 L HA -0.229 4.248 4.340 0.229 0.000 0.215 407 L C 2.319 179.265 176.870 0.127 0.000 1.117 407 L CA 1.136 56.091 54.840 0.193 0.000 0.782 407 L CB -0.398 41.733 42.059 0.120 0.000 0.914 407 L HN 0.375 nan 8.230 nan 0.000 0.441 408 Q N -0.515 119.359 119.800 0.123 0.000 2.432 408 Q HA 0.019 4.496 4.340 0.229 0.000 0.205 408 Q C 0.361 176.405 176.000 0.072 0.000 0.945 408 Q CA 0.115 55.969 55.803 0.084 0.000 0.924 408 Q CB 0.235 29.020 28.738 0.077 0.000 1.016 408 Q HN 0.533 nan 8.270 nan 0.000 0.503 409 E N 1.297 121.546 120.200 0.082 0.000 2.416 409 E HA -0.004 4.483 4.350 0.229 0.000 0.254 409 E C -0.226 176.410 176.600 0.061 0.000 1.241 409 E CA -0.245 56.196 56.400 0.067 0.000 0.969 409 E CB 0.430 30.169 29.700 0.064 0.000 0.999 409 E HN -0.034 nan 8.360 nan 0.000 0.481 410 E N 1.412 121.642 120.200 0.049 0.000 2.366 410 E HA -0.092 4.396 4.350 0.229 0.000 0.266 410 E C -0.358 176.266 176.600 0.040 0.000 1.015 410 E CA 0.146 56.570 56.400 0.039 0.000 0.906 410 E CB -0.052 29.667 29.700 0.031 0.000 0.979 410 E HN 0.499 nan 8.360 nan 0.000 0.443 411 N N 2.904 121.625 118.700 0.035 0.000 2.725 411 N HA -0.234 4.644 4.740 0.229 0.000 0.251 411 N C -0.749 174.787 175.510 0.044 0.000 1.031 411 N CA 1.065 54.134 53.050 0.031 0.000 0.720 411 N CB -1.397 37.104 38.487 0.024 0.000 0.930 411 N HN 0.481 nan 8.380 nan 0.000 0.543 412 C N -1.172 118.165 119.300 0.061 0.000 3.392 412 C HA 0.251 4.849 4.460 0.229 0.000 0.301 412 C C 0.655 175.654 174.990 0.014 0.000 1.354 412 C CA -0.458 58.631 59.018 0.117 0.000 1.732 412 C CB -0.438 27.429 27.740 0.212 0.000 2.269 412 C HN 0.575 nan 8.230 nan 0.000 0.673 413 D N 2.202 122.579 120.400 -0.037 0.000 2.508 413 D HA 0.106 4.883 4.640 0.229 0.000 0.224 413 D C 1.369 177.535 176.300 -0.223 0.000 1.171 413 D CA -0.175 53.752 54.000 -0.121 0.000 1.006 413 D CB -0.193 40.589 40.800 -0.030 0.000 1.073 413 D HN 0.613 nan 8.370 nan 0.000 0.513 414 I N -1.106 119.174 120.570 -0.483 0.000 2.700 414 I HA -0.104 4.204 4.170 0.229 0.000 0.261 414 I C 0.437 176.273 176.117 -0.467 0.000 1.219 414 I CA 0.848 61.832 61.300 -0.527 0.000 1.463 414 I CB -0.368 37.195 38.000 -0.728 0.000 1.092 414 I HN 0.020 nan 8.210 nan 0.000 0.452 415 F N 2.119 121.979 119.950 -0.149 0.000 2.639 415 F HA 0.192 4.855 4.527 0.227 0.000 0.300 415 F C 2.278 178.041 175.800 -0.061 0.000 1.109 415 F CA -0.581 57.340 58.000 -0.131 0.000 1.335 415 F CB -0.788 38.091 39.000 -0.201 0.000 1.014 415 F HN 0.227 nan 8.300 nan 0.000 0.537 416 Q N -0.120 119.723 119.800 0.071 0.000 2.234 416 Q HA -0.189 4.289 4.340 0.229 0.000 0.206 416 Q C 0.631 176.674 176.000 0.073 0.000 0.980 416 Q CA 1.720 57.559 55.803 0.059 0.000 0.869 416 Q CB -0.382 28.374 28.738 0.029 0.000 0.912 416 Q HN 0.238 nan 8.270 nan 0.000 0.436 417 N N -0.007 118.751 118.700 0.096 0.000 2.235 417 N HA 0.173 5.050 4.740 0.229 0.000 0.209 417 N C -0.651 174.937 175.510 0.129 0.000 1.122 417 N CA -0.083 53.027 53.050 0.100 0.000 0.845 417 N CB 0.415 38.961 38.487 0.098 0.000 1.004 417 N HN 0.120 nan 8.380 nan 0.000 0.499 418 L N 1.193 122.500 121.223 0.140 0.000 2.452 418 L HA 0.098 4.576 4.340 0.229 0.000 0.267 418 L C 1.535 178.448 176.870 0.072 0.000 1.188 418 L CA 0.121 55.035 54.840 0.123 0.000 0.821 418 L CB 0.328 42.416 42.059 0.048 0.000 1.102 418 L HN 0.128 nan 8.230 nan 0.000 0.470 419 T N -1.029 113.563 114.554 0.063 0.000 2.766 419 T HA 0.144 4.631 4.350 0.229 0.000 0.295 419 T C 1.128 175.832 174.700 0.007 0.000 1.024 419 T CA -0.242 61.878 62.100 0.033 0.000 1.018 419 T CB 0.498 69.385 68.868 0.032 0.000 1.002 419 T HN 0.654 nan 8.240 nan 0.000 0.532 420 K N 0.544 120.943 120.400 -0.001 0.000 2.063 420 K HA -0.174 4.283 4.320 0.229 0.000 0.208 420 K C 2.245 178.826 176.600 -0.032 0.000 1.048 420 K CA 1.559 57.835 56.287 -0.019 0.000 0.928 420 K CB -0.227 32.264 32.500 -0.016 0.000 0.713 420 K HN 0.604 nan 8.250 nan 0.000 0.442 421 K N 0.821 121.209 120.400 -0.021 0.000 2.057 421 K HA -0.138 4.319 4.320 0.229 0.000 0.207 421 K C 2.123 178.703 176.600 -0.033 0.000 1.049 421 K CA 1.663 57.934 56.287 -0.026 0.000 0.931 421 K CB 0.037 32.531 32.500 -0.010 0.000 0.714 421 K HN 0.274 nan 8.250 nan 0.000 0.440 422 Q N -0.299 119.488 119.800 -0.020 0.000 2.084 422 Q HA -0.118 4.360 4.340 0.229 0.000 0.202 422 Q C 2.195 178.119 176.000 -0.126 0.000 0.978 422 Q CA 1.515 57.296 55.803 -0.037 0.000 0.844 422 Q CB -0.080 28.671 28.738 0.022 0.000 0.898 422 Q HN 0.248 nan 8.270 nan 0.000 0.426 423 R N 0.484 120.906 120.500 -0.130 0.000 2.091 423 R HA -0.178 4.300 4.340 0.229 0.000 0.238 423 R C 2.274 178.466 176.300 -0.180 0.000 1.136 423 R CA 1.539 57.523 56.100 -0.193 0.000 0.959 423 R CB -0.144 30.083 30.300 -0.123 0.000 0.856 423 R HN 0.373 nan 8.270 nan 0.000 0.437 424 Q N -0.313 119.413 119.800 -0.124 0.000 2.079 424 Q HA -0.075 4.403 4.340 0.229 0.000 0.200 424 Q C 2.215 178.150 176.000 -0.108 0.000 0.974 424 Q CA 1.576 57.311 55.803 -0.114 0.000 0.840 424 Q CB 0.105 28.790 28.738 -0.088 0.000 0.898 424 Q HN 0.220 nan 8.270 nan 0.000 0.430 425 S N 1.135 116.779 115.700 -0.093 0.000 2.355 425 S HA -0.134 4.474 4.470 0.229 0.000 0.222 425 S C 1.889 176.456 174.600 -0.054 0.000 1.031 425 S CA 0.924 59.086 58.200 -0.062 0.000 0.993 425 S CB -0.303 62.881 63.200 -0.026 0.000 0.859 425 S HN 0.288 nan 8.310 nan 0.000 0.453 426 L N 2.080 123.225 121.223 -0.129 0.000 2.012 426 L HA -0.132 4.345 4.340 0.229 0.000 0.210 426 L C 2.439 179.258 176.870 -0.085 0.000 1.073 426 L CA 1.844 56.575 54.840 -0.182 0.000 0.748 426 L CB -0.362 41.430 42.059 -0.446 0.000 0.891 426 L HN 0.163 nan 8.230 nan 0.000 0.431 427 R N -0.194 120.236 120.500 -0.117 0.000 2.083 427 R HA -0.261 4.217 4.340 0.229 0.000 0.237 427 R C 2.508 178.832 176.300 0.040 0.000 1.137 427 R CA 2.211 58.276 56.100 -0.057 0.000 0.951 427 R CB -0.344 29.805 30.300 -0.251 0.000 0.851 427 R HN 0.418 nan 8.270 nan 0.000 0.434 428 K N 0.045 120.445 120.400 0.000 0.000 2.057 428 K HA -0.148 4.310 4.320 0.229 0.000 0.207 428 K C 2.157 178.840 176.600 0.139 0.000 1.049 428 K CA 1.792 58.105 56.287 0.043 0.000 0.931 428 K CB -0.046 32.439 32.500 -0.026 0.000 0.714 428 K HN 0.223 nan 8.250 nan 0.000 0.440 429 M N 0.262 119.954 119.600 0.153 0.000 2.086 429 M HA -0.169 4.449 4.480 0.229 0.000 0.261 429 M C 2.151 178.537 176.300 0.143 0.000 1.067 429 M CA 1.302 56.705 55.300 0.172 0.000 1.116 429 M CB -0.104 32.571 32.600 0.124 0.000 1.348 429 M HN -0.004 nan 8.290 nan 0.000 0.407 430 V N 0.755 120.780 119.914 0.185 0.000 2.343 430 V HA -0.275 3.982 4.120 0.229 0.000 0.247 430 V C 2.183 178.412 176.094 0.224 0.000 1.051 430 V CA 1.799 64.243 62.300 0.240 0.000 1.036 430 V CB -0.576 31.497 31.823 0.416 0.000 0.654 430 V HN 0.420 nan 8.190 nan 0.000 0.451 431 I N 0.070 120.801 120.570 0.267 0.000 2.179 431 I HA -0.244 4.064 4.170 0.229 0.000 0.242 431 I C 2.319 178.518 176.117 0.137 0.000 1.088 431 I CA 1.713 63.143 61.300 0.216 0.000 1.357 431 I CB -0.552 37.561 38.000 0.189 0.000 1.051 431 I HN 0.304 nan 8.210 nan 0.000 0.409 432 D N 0.888 121.365 120.400 0.129 0.000 2.149 432 D HA -0.157 4.620 4.640 0.229 0.000 0.198 432 D C 2.227 178.565 176.300 0.064 0.000 0.990 432 D CA 1.429 55.489 54.000 0.101 0.000 0.839 432 D CB -0.183 40.696 40.800 0.132 0.000 0.948 432 D HN 0.364 nan 8.370 nan 0.000 0.460 433 I N 0.231 120.838 120.570 0.061 0.000 2.163 433 I HA -0.204 4.104 4.170 0.229 0.000 0.240 433 I C 2.405 178.547 176.117 0.041 0.000 1.081 433 I CA 0.596 61.914 61.300 0.029 0.000 1.353 433 I CB -0.127 37.882 38.000 0.014 0.000 1.054 433 I HN -0.122 nan 8.210 nan 0.000 0.407 434 V N 0.963 120.918 119.914 0.069 0.000 2.427 434 V HA -0.229 4.028 4.120 0.229 0.000 0.248 434 V C 2.338 178.484 176.094 0.087 0.000 1.051 434 V CA 1.458 63.812 62.300 0.090 0.000 1.048 434 V CB -0.519 31.360 31.823 0.095 0.000 0.666 434 V HN 0.369 nan 8.190 nan 0.000 0.456 435 L N 0.326 121.589 121.223 0.067 0.000 2.191 435 L HA -0.106 4.371 4.340 0.229 0.000 0.212 435 L C 2.483 179.370 176.870 0.028 0.000 1.103 435 L CA 1.292 56.158 54.840 0.045 0.000 0.769 435 L CB -0.597 41.485 42.059 0.038 0.000 0.908 435 L HN 0.373 nan 8.230 nan 0.000 0.438 436 A N -0.458 122.371 122.820 0.015 0.000 2.206 436 A HA -0.086 4.372 4.320 0.229 0.000 0.211 436 A C 2.211 179.758 177.584 -0.063 0.000 1.158 436 A CA 1.262 53.277 52.037 -0.036 0.000 0.761 436 A CB -0.642 18.327 19.000 -0.051 0.000 0.801 436 A HN 0.485 nan 8.150 nan 0.000 0.473 437 T N -2.411 112.164 114.554 0.036 0.000 3.118 437 T HA -0.021 4.466 4.350 0.229 0.000 0.260 437 T C 0.558 175.345 174.700 0.144 0.000 1.139 437 T CA 0.408 62.583 62.100 0.125 0.000 1.085 437 T CB -0.446 68.553 68.868 0.218 0.000 0.934 437 T HN 0.304 nan 8.240 nan 0.000 0.518 438 D N 1.503 121.955 120.400 0.086 0.000 2.412 438 D HA 0.007 4.784 4.640 0.229 0.000 0.257 438 D C 1.217 177.570 176.300 0.087 0.000 1.217 438 D CA -0.225 53.825 54.000 0.084 0.000 0.897 438 D CB 0.644 41.470 40.800 0.044 0.000 1.132 438 D HN 0.012 nan 8.370 nan 0.000 0.493 439 M N 2.709 122.391 119.600 0.136 0.000 2.267 439 M HA -0.169 4.449 4.480 0.229 0.000 0.263 439 M C 2.067 178.455 176.300 0.146 0.000 1.063 439 M CA 0.902 56.306 55.300 0.173 0.000 1.090 439 M CB -1.329 31.370 32.600 0.166 0.000 1.392 439 M HN 0.533 nan 8.290 nan 0.000 0.422 440 S N -0.277 115.480 115.700 0.095 0.000 2.474 440 S HA -0.078 4.530 4.470 0.229 0.000 0.235 440 S C 1.553 176.193 174.600 0.068 0.000 0.997 440 S CA 0.685 58.932 58.200 0.078 0.000 0.949 440 S CB -0.175 63.055 63.200 0.050 0.000 0.766 440 S HN 0.345 nan 8.310 nan 0.000 0.517 441 K N 0.545 120.974 120.400 0.047 0.000 2.404 441 K HA 0.117 4.574 4.320 0.229 0.000 0.194 441 K C 1.474 178.065 176.600 -0.015 0.000 1.023 441 K CA 0.580 56.869 56.287 0.003 0.000 1.094 441 K CB -0.490 31.989 32.500 -0.034 0.000 0.841 441 K HN 0.695 nan 8.250 nan 0.000 0.523 442 H N 1.517 120.565 119.070 -0.036 0.000 2.319 442 H HA -0.052 4.642 4.556 0.229 0.000 0.297 442 H C 1.849 177.200 175.328 0.039 0.000 1.097 442 H CA 1.912 57.959 56.048 -0.003 0.000 1.285 442 H CB 0.193 30.057 29.762 0.170 0.000 1.368 442 H HN -0.092 nan 8.280 nan 0.000 0.495 443 M N 0.303 119.871 119.600 -0.054 0.000 2.175 443 M HA -0.130 4.488 4.480 0.229 0.000 0.264 443 M C 1.657 177.891 176.300 -0.109 0.000 1.063 443 M CA 1.119 56.360 55.300 -0.098 0.000 1.119 443 M CB -0.704 31.925 32.600 0.048 0.000 1.377 443 M HN 0.398 nan 8.290 nan 0.000 0.415 444 N N 0.433 119.091 118.700 -0.069 0.000 2.216 444 N HA -0.076 4.802 4.740 0.229 0.000 0.183 444 N C 1.717 177.179 175.510 -0.079 0.000 1.017 444 N CA 0.728 53.745 53.050 -0.056 0.000 0.861 444 N CB -0.447 38.023 38.487 -0.028 0.000 0.986 444 N HN 0.179 nan 8.380 nan 0.000 0.428 445 L N 0.744 121.896 121.223 -0.117 0.000 2.046 445 L HA -0.054 4.423 4.340 0.229 0.000 0.208 445 L C 2.005 178.808 176.870 -0.111 0.000 1.077 445 L CA 1.136 55.906 54.840 -0.117 0.000 0.747 445 L CB -0.701 41.253 42.059 -0.174 0.000 0.896 445 L HN 0.100 nan 8.230 nan 0.000 0.432 446 L N -0.562 120.545 121.223 -0.194 0.000 2.056 446 L HA -0.051 4.427 4.340 0.229 0.000 0.207 446 L C 2.490 179.311 176.870 -0.081 0.000 1.078 446 L CA 1.988 56.733 54.840 -0.158 0.000 0.749 446 L CB -1.094 40.790 42.059 -0.291 0.000 0.901 446 L HN 0.250 nan 8.230 nan 0.000 0.433 447 A N -0.685 122.090 122.820 -0.076 0.000 1.908 447 A HA -0.237 4.221 4.320 0.229 0.000 0.218 447 A C 1.988 179.556 177.584 -0.028 0.000 1.181 447 A CA 2.025 54.040 52.037 -0.038 0.000 0.627 447 A CB -0.870 18.113 19.000 -0.028 0.000 0.818 447 A HN 0.520 nan 8.150 nan 0.000 0.445 448 D N -0.713 119.668 120.400 -0.031 0.000 2.144 448 D HA -0.086 4.691 4.640 0.229 0.000 0.200 448 D C 1.791 178.081 176.300 -0.017 0.000 0.978 448 D CA 0.948 54.935 54.000 -0.021 0.000 0.833 448 D CB -0.336 40.453 40.800 -0.019 0.000 0.961 448 D HN 0.337 nan 8.370 nan 0.000 0.470 449 L N 1.014 122.228 121.223 -0.016 0.000 2.046 449 L HA -0.132 4.346 4.340 0.229 0.000 0.208 449 L C 1.848 178.709 176.870 -0.015 0.000 1.077 449 L CA 1.682 56.520 54.840 -0.004 0.000 0.747 449 L CB -0.262 41.808 42.059 0.018 0.000 0.896 449 L HN -0.203 nan 8.230 nan 0.000 0.432 450 K N -0.792 119.598 120.400 -0.016 0.000 2.032 450 K HA -0.138 4.320 4.320 0.229 0.000 0.209 450 K C 2.004 178.591 176.600 -0.021 0.000 1.048 450 K CA 1.977 58.253 56.287 -0.017 0.000 0.927 450 K CB -0.917 31.576 32.500 -0.011 0.000 0.712 450 K HN 0.413 nan 8.250 nan 0.000 0.441 451 T N 2.102 116.645 114.554 -0.018 0.000 2.746 451 T HA -0.145 4.343 4.350 0.229 0.000 0.267 451 T C 1.819 176.506 174.700 -0.023 0.000 1.039 451 T CA 1.555 63.645 62.100 -0.017 0.000 1.142 451 T CB -0.135 68.725 68.868 -0.013 0.000 0.866 451 T HN 0.296 nan 8.240 nan 0.000 0.444 452 M N 1.013 120.599 119.600 -0.025 0.000 2.117 452 M HA -0.109 4.509 4.480 0.229 0.000 0.262 452 M C 2.105 178.378 176.300 -0.046 0.000 1.065 452 M CA 1.590 56.870 55.300 -0.032 0.000 1.114 452 M CB -0.337 32.244 32.600 -0.031 0.000 1.361 452 M HN 0.065 nan 8.290 nan 0.000 0.408 453 V N 1.004 120.888 119.914 -0.050 0.000 2.407 453 V HA -0.262 3.996 4.120 0.229 0.000 0.248 453 V C 2.025 178.087 176.094 -0.054 0.000 1.055 453 V CA 2.164 64.425 62.300 -0.064 0.000 1.049 453 V CB -0.880 30.903 31.823 -0.066 0.000 0.662 453 V HN 0.559 nan 8.190 nan 0.000 0.455 454 E N 0.324 120.499 120.200 -0.041 0.000 2.085 454 E HA -0.195 4.293 4.350 0.229 0.000 0.194 454 E C 1.951 178.529 176.600 -0.035 0.000 0.994 454 E CA 1.860 58.239 56.400 -0.035 0.000 0.801 454 E CB -0.196 29.489 29.700 -0.026 0.000 0.743 454 E HN 0.751 nan 8.360 nan 0.000 0.453 455 T N -1.203 113.331 114.554 -0.034 0.000 3.214 455 T HA 0.136 4.624 4.350 0.229 0.000 0.264 455 T C 0.293 174.969 174.700 -0.039 0.000 1.012 455 T CA -0.525 61.556 62.100 -0.032 0.000 0.901 455 T CB -0.011 68.841 68.868 -0.025 0.000 1.070 455 T HN -0.097 nan 8.240 nan 0.000 0.561 456 K N 1.888 122.258 120.400 -0.049 0.000 2.473 456 K HA 0.278 4.736 4.320 0.229 0.000 0.277 456 K C 0.040 176.607 176.600 -0.055 0.000 1.052 456 K CA 0.467 56.717 56.287 -0.060 0.000 1.114 456 K CB -0.007 32.450 32.500 -0.072 0.000 0.869 456 K HN 0.516 nan 8.250 nan 0.000 0.481 457 K N 3.117 123.483 120.400 -0.058 0.000 2.164 457 K HA 0.481 4.939 4.320 0.229 0.000 0.258 457 K C -0.678 175.884 176.600 -0.064 0.000 0.951 457 K CA -0.384 55.871 56.287 -0.054 0.000 0.844 457 K CB 1.492 33.964 32.500 -0.047 0.000 1.099 457 K HN 0.621 nan 8.250 nan 0.000 0.435 458 V N -1.225 118.655 119.914 -0.057 0.000 2.864 458 V HA 0.826 5.083 4.120 0.229 0.000 0.314 458 V C 0.392 176.453 176.094 -0.055 0.000 1.073 458 V CA -0.022 62.241 62.300 -0.062 0.000 0.956 458 V CB 1.322 33.112 31.823 -0.055 0.000 1.023 458 V HN 1.179 nan 8.190 nan 0.000 0.435 459 T N 0.515 115.033 114.554 -0.060 0.000 2.754 459 T HA 0.244 4.732 4.350 0.229 0.000 0.286 459 T C 1.464 176.139 174.700 -0.043 0.000 0.997 459 T CA 0.328 62.397 62.100 -0.052 0.000 0.982 459 T CB 0.824 69.658 68.868 -0.057 0.000 1.027 459 T HN 1.654 nan 8.240 nan 0.000 0.529 460 S N 0.016 115.695 115.700 -0.037 0.000 2.442 460 S HA -0.118 4.489 4.470 0.229 0.000 0.236 460 S C 1.949 176.529 174.600 -0.032 0.000 1.007 460 S CA 0.871 59.052 58.200 -0.031 0.000 0.965 460 S CB -1.069 62.115 63.200 -0.027 0.000 0.773 460 S HN 0.960 nan 8.310 nan 0.000 0.504 461 S N 0.288 115.966 115.700 -0.037 0.000 2.593 461 S HA 0.452 5.060 4.470 0.229 0.000 0.217 461 S C 1.494 176.068 174.600 -0.042 0.000 0.966 461 S CA 0.270 58.447 58.200 -0.037 0.000 0.914 461 S CB -0.603 62.574 63.200 -0.039 0.000 0.776 461 S HN 1.466 nan 8.310 nan 0.000 0.523 462 G N 0.140 108.913 108.800 -0.045 0.000 2.136 462 G HA2 -0.217 3.881 3.960 0.229 0.000 0.242 462 G HA3 -0.217 3.881 3.960 0.229 0.000 0.242 462 G C -0.039 174.823 174.900 -0.062 0.000 0.989 462 G CA 0.135 45.206 45.100 -0.048 0.000 0.682 462 G HN 0.612 nan 8.290 nan 0.000 0.522 463 V N 0.416 120.288 119.914 -0.070 0.000 2.732 463 V HA 0.673 4.931 4.120 0.229 0.000 0.310 463 V C 0.935 176.966 176.094 -0.105 0.000 1.053 463 V CA -1.047 61.199 62.300 -0.089 0.000 0.957 463 V CB 1.712 33.483 31.823 -0.088 0.000 1.018 463 V HN 0.363 nan 8.190 nan 0.000 0.452 464 L N 3.753 124.897 121.223 -0.132 0.000 2.525 464 L HA 0.127 4.604 4.340 0.229 0.000 0.278 464 L C -0.275 176.507 176.870 -0.147 0.000 1.218 464 L CA 0.564 55.318 54.840 -0.144 0.000 0.878 464 L CB 0.536 42.489 42.059 -0.176 0.000 1.127 464 L HN 0.549 nan 8.230 nan 0.000 0.492 465 L N 6.354 127.507 121.223 -0.117 0.000 2.257 465 L HA 0.451 4.928 4.340 0.229 0.000 0.290 465 L C -1.003 175.806 176.870 -0.102 0.000 1.044 465 L CA 0.159 54.936 54.840 -0.104 0.000 0.810 465 L CB 0.538 42.553 42.059 -0.073 0.000 1.193 465 L HN 0.438 nan 8.230 nan 0.000 0.425 466 L N 5.728 126.880 121.223 -0.117 0.000 2.366 466 L HA 0.359 4.836 4.340 0.229 0.000 0.266 466 L C 0.545 177.382 176.870 -0.054 0.000 1.010 466 L CA -0.454 54.330 54.840 -0.093 0.000 0.879 466 L CB 1.225 43.203 42.059 -0.136 0.000 1.228 466 L HN 0.562 nan 8.230 nan 0.000 0.439 467 D N 1.880 122.261 120.400 -0.031 0.000 2.178 467 D HA -0.069 4.709 4.640 0.229 0.000 0.202 467 D C 0.286 176.595 176.300 0.016 0.000 0.974 467 D CA 1.185 55.179 54.000 -0.010 0.000 0.841 467 D CB 0.337 41.133 40.800 -0.007 0.000 0.953 467 D HN 0.726 nan 8.370 nan 0.000 0.478 468 N N -2.692 116.026 118.700 0.029 0.000 2.494 468 N HA 0.044 4.921 4.740 0.229 0.000 0.270 468 N C 0.237 175.805 175.510 0.097 0.000 1.285 468 N CA -0.805 52.286 53.050 0.069 0.000 0.812 468 N CB 0.715 39.237 38.487 0.059 0.000 1.557 468 N HN -0.260 nan 8.380 nan 0.000 0.487 469 Y N 0.991 121.311 120.300 0.034 0.000 2.128 469 Y HA -0.222 4.465 4.550 0.228 0.000 0.284 469 Y C 2.532 178.462 175.900 0.050 0.000 1.154 469 Y CA 2.437 60.565 58.100 0.046 0.000 1.149 469 Y CB -0.432 38.048 38.460 0.033 0.000 0.976 469 Y HN 0.727 nan 8.280 nan 0.000 0.505 470 S N -0.136 115.628 115.700 0.107 0.000 2.365 470 S HA -0.238 4.369 4.470 0.229 0.000 0.225 470 S C 1.763 176.330 174.600 -0.055 0.000 1.039 470 S CA 2.052 60.269 58.200 0.028 0.000 1.033 470 S CB -0.589 62.659 63.200 0.079 0.000 0.887 470 S HN 0.636 nan 8.310 nan 0.000 0.447 471 D N 0.532 120.915 120.400 -0.028 0.000 2.144 471 D HA -0.005 4.773 4.640 0.229 0.000 0.200 471 D C 2.355 178.645 176.300 -0.016 0.000 0.978 471 D CA 0.886 54.873 54.000 -0.022 0.000 0.833 471 D CB -0.274 40.517 40.800 -0.015 0.000 0.961 471 D HN 0.447 nan 8.370 nan 0.000 0.470 472 R N -0.045 120.435 120.500 -0.034 0.000 2.062 472 R HA -0.060 4.418 4.340 0.229 0.000 0.231 472 R C 2.275 178.559 176.300 -0.026 0.000 1.136 472 R CA 0.621 56.767 56.100 0.077 0.000 0.948 472 R CB -0.363 29.992 30.300 0.091 0.000 0.845 472 R HN 0.113 nan 8.270 nan 0.000 0.430 473 I N 1.378 121.750 120.570 -0.330 0.000 2.315 473 I HA -0.262 4.045 4.170 0.229 0.000 0.248 473 I C 2.462 178.499 176.117 -0.134 0.000 1.117 473 I CA 1.464 62.563 61.300 -0.335 0.000 1.404 473 I CB -0.325 37.327 38.000 -0.581 0.000 1.071 473 I HN 0.184 nan 8.210 nan 0.000 0.419 474 Q N -0.196 119.550 119.800 -0.089 0.000 2.061 474 Q HA -0.213 4.264 4.340 0.229 0.000 0.204 474 Q C 2.229 178.255 176.000 0.043 0.000 0.984 474 Q CA 2.747 58.539 55.803 -0.018 0.000 0.846 474 Q CB -0.135 28.597 28.738 -0.011 0.000 0.902 474 Q HN 0.412 nan 8.270 nan 0.000 0.421 475 V N 1.028 120.999 119.914 0.094 0.000 2.332 475 V HA -0.292 3.966 4.120 0.229 0.000 0.248 475 V C 2.320 178.529 176.094 0.192 0.000 1.055 475 V CA 1.682 64.110 62.300 0.214 0.000 1.038 475 V CB -0.519 31.494 31.823 0.318 0.000 0.651 475 V HN 0.395 nan 8.190 nan 0.000 0.450 476 L N -0.840 120.401 121.223 0.031 0.000 2.109 476 L HA -0.192 4.285 4.340 0.229 0.000 0.207 476 L C 2.660 179.492 176.870 -0.063 0.000 1.086 476 L CA 1.439 56.214 54.840 -0.109 0.000 0.760 476 L CB -0.563 41.339 42.059 -0.262 0.000 0.910 476 L HN 0.348 nan 8.230 nan 0.000 0.437 477 Q N -0.145 119.634 119.800 -0.035 0.000 2.020 477 Q HA -0.186 4.292 4.340 0.229 0.000 0.202 477 Q C 2.066 178.061 176.000 -0.008 0.000 0.982 477 Q CA 1.497 57.285 55.803 -0.026 0.000 0.838 477 Q CB -0.144 28.579 28.738 -0.025 0.000 0.899 477 Q HN 0.501 nan 8.270 nan 0.000 0.423 478 N N 0.425 119.143 118.700 0.030 0.000 2.166 478 N HA -0.160 4.717 4.740 0.229 0.000 0.186 478 N C 1.759 177.174 175.510 -0.159 0.000 1.019 478 N CA 1.028 54.101 53.050 0.039 0.000 0.856 478 N CB -0.158 38.419 38.487 0.150 0.000 0.993 478 N HN 0.293 nan 8.380 nan 0.000 0.426 479 M N 0.905 120.394 119.600 -0.186 0.000 2.065 479 M HA -0.148 4.470 4.480 0.229 0.000 0.259 479 M C 1.822 177.898 176.300 -0.373 0.000 1.069 479 M CA 1.498 56.494 55.300 -0.507 0.000 1.110 479 M CB 0.032 32.514 32.600 -0.198 0.000 1.328 479 M HN -0.127 nan 8.290 nan 0.000 0.405 480 V N -0.423 119.373 119.914 -0.197 0.000 2.427 480 V HA -0.257 4.001 4.120 0.229 0.000 0.248 480 V C 2.309 178.322 176.094 -0.136 0.000 1.051 480 V CA 2.138 64.335 62.300 -0.171 0.000 1.048 480 V CB -1.258 30.481 31.823 -0.140 0.000 0.666 480 V HN 0.587 nan 8.190 nan 0.000 0.456 481 H N -0.167 118.789 119.070 -0.189 0.000 2.352 481 H HA -0.188 4.505 4.556 0.228 0.000 0.299 481 H C 2.240 177.459 175.328 -0.182 0.000 1.097 481 H CA 2.164 58.135 56.048 -0.129 0.000 1.311 481 H CB -0.561 29.160 29.762 -0.070 0.000 1.377 481 H HN 0.422 nan 8.280 nan 0.000 0.504 482 C N 0.218 119.253 119.300 -0.443 0.000 2.429 482 C HA 0.005 4.602 4.460 0.229 0.000 0.277 482 C C 3.106 177.993 174.990 -0.172 0.000 1.262 482 C CA 0.937 59.544 59.018 -0.685 0.000 1.733 482 C CB -1.323 25.543 27.740 -1.458 0.000 2.010 482 C HN 0.772 nan 8.230 nan 0.000 0.483 483 A N 0.414 123.140 122.820 -0.156 0.000 1.902 483 A HA -0.239 4.218 4.320 0.229 0.000 0.217 483 A C 1.900 179.435 177.584 -0.083 0.000 1.181 483 A CA 2.288 54.306 52.037 -0.032 0.000 0.623 483 A CB -0.691 18.242 19.000 -0.111 0.000 0.818 483 A HN 0.548 nan 8.150 nan 0.000 0.443 484 D N -0.267 120.062 120.400 -0.119 0.000 2.144 484 D HA -0.067 4.710 4.640 0.229 0.000 0.199 484 D C 1.102 177.452 176.300 0.083 0.000 0.984 484 D CA 0.893 54.883 54.000 -0.016 0.000 0.834 484 D CB -0.113 40.710 40.800 0.039 0.000 0.955 484 D HN 0.394 nan 8.370 nan 0.000 0.465 485 L N 0.462 121.694 121.223 0.015 0.000 3.034 485 L HA 0.201 4.678 4.340 0.229 0.000 0.245 485 L C 1.324 178.341 176.870 0.246 0.000 1.295 485 L CA -0.030 54.865 54.840 0.093 0.000 1.068 485 L CB 0.257 42.269 42.059 -0.079 0.000 1.426 485 L HN -0.003 nan 8.230 nan 0.000 0.531 486 S N -3.111 112.702 115.700 0.187 0.000 2.535 486 S HA -0.008 4.599 4.470 0.229 0.000 0.214 486 S C 1.213 175.753 174.600 -0.100 0.000 0.980 486 S CA -0.100 58.214 58.200 0.190 0.000 0.907 486 S CB -0.182 63.146 63.200 0.214 0.000 0.790 486 S HN 0.496 nan 8.310 nan 0.000 0.510 487 N N 3.006 121.626 118.700 -0.133 0.000 2.061 487 N HA -0.069 4.809 4.740 0.229 0.000 0.193 487 N C -1.327 173.952 175.510 -0.385 0.000 1.030 487 N CA 1.635 54.587 53.050 -0.163 0.000 0.856 487 N CB -0.855 37.630 38.487 -0.004 0.000 1.023 487 N HN 0.429 nan 8.380 nan 0.000 0.424 488 P HA -0.056 nan 4.420 nan 0.000 0.230 488 P C 0.910 177.861 177.300 -0.582 0.000 1.158 488 P CA 1.146 63.470 63.100 -1.294 0.000 0.769 488 P CB -0.030 31.206 31.700 -0.773 0.000 0.807 489 T N -5.091 109.237 114.554 -0.376 0.000 3.107 489 T HA 0.145 4.633 4.350 0.229 0.000 0.249 489 T C 0.847 175.562 174.700 0.026 0.000 1.096 489 T CA -0.057 61.903 62.100 -0.233 0.000 1.012 489 T CB -0.240 68.351 68.868 -0.462 0.000 0.977 489 T HN -0.148 nan 8.240 nan 0.000 0.527 490 K N 2.063 122.437 120.400 -0.044 0.000 2.098 490 K HA 0.452 4.909 4.320 0.229 0.000 0.244 490 K C -2.789 173.862 176.600 0.084 0.000 1.014 490 K CA -2.743 53.542 56.287 -0.004 0.000 0.917 490 K CB 0.214 32.685 32.500 -0.049 0.000 1.072 490 K HN 0.033 nan 8.250 nan 0.000 0.477 491 P HA -0.074 nan 4.420 nan 0.000 0.265 491 P C 0.930 178.280 177.300 0.084 0.000 1.187 491 P CA -0.003 63.144 63.100 0.078 0.000 0.766 491 P CB 0.379 32.121 31.700 0.069 0.000 0.820 492 L N 3.144 124.379 121.223 0.020 0.000 2.043 492 L HA -0.248 4.230 4.340 0.229 0.000 0.212 492 L C 2.212 179.006 176.870 -0.126 0.000 1.075 492 L CA 1.945 56.747 54.840 -0.063 0.000 0.752 492 L CB -0.992 40.876 42.059 -0.318 0.000 0.891 492 L HN 0.425 nan 8.230 nan 0.000 0.432 493 Q N -0.482 119.239 119.800 -0.131 0.000 2.124 493 Q HA -0.204 4.274 4.340 0.229 0.000 0.202 493 Q C 2.213 178.161 176.000 -0.087 0.000 0.977 493 Q CA 2.033 57.746 55.803 -0.150 0.000 0.850 493 Q CB -0.189 28.471 28.738 -0.131 0.000 0.901 493 Q HN 0.658 nan 8.270 nan 0.000 0.429 494 L N -0.351 120.892 121.223 0.034 0.000 2.044 494 L HA -0.177 4.301 4.340 0.229 0.000 0.205 494 L C 2.563 179.568 176.870 0.225 0.000 1.075 494 L CA 1.207 56.120 54.840 0.121 0.000 0.747 494 L CB -0.785 41.416 42.059 0.236 0.000 0.903 494 L HN 0.239 nan 8.230 nan 0.000 0.435 495 Y N 1.426 121.831 120.300 0.175 0.000 2.145 495 Y HA -0.215 4.472 4.550 0.228 0.000 0.286 495 Y C 2.689 178.733 175.900 0.241 0.000 1.145 495 Y CA 1.407 59.688 58.100 0.303 0.000 1.148 495 Y CB -0.426 38.169 38.460 0.226 0.000 0.981 495 Y HN 0.037 nan 8.280 nan 0.000 0.507 496 R N -0.093 120.413 120.500 0.010 0.000 2.115 496 R HA -0.165 4.312 4.340 0.229 0.000 0.230 496 R C 2.248 178.498 176.300 -0.084 0.000 1.111 496 R CA 1.544 57.578 56.100 -0.110 0.000 0.976 496 R CB -0.280 29.857 30.300 -0.271 0.000 0.870 496 R HN 0.544 nan 8.270 nan 0.000 0.445 497 Q N -0.706 118.979 119.800 -0.190 0.000 2.084 497 Q HA -0.182 4.296 4.340 0.229 0.000 0.202 497 Q C 1.805 177.671 176.000 -0.224 0.000 0.978 497 Q CA 1.544 57.113 55.803 -0.389 0.000 0.844 497 Q CB -0.116 28.106 28.738 -0.859 0.000 0.898 497 Q HN 0.457 nan 8.270 nan 0.000 0.426 498 W N 0.376 121.767 121.300 0.151 0.000 2.358 498 W HA -0.162 4.634 4.660 0.226 0.000 0.303 498 W C 2.463 179.073 176.519 0.152 0.000 1.208 498 W CA 1.078 58.585 57.345 0.269 0.000 1.274 498 W CB -0.312 29.380 29.460 0.387 0.000 1.138 498 W HN 0.080 nan 8.180 nan 0.000 0.515 499 T N 0.155 114.895 114.554 0.309 0.000 2.708 499 T HA -0.212 4.276 4.350 0.229 0.000 0.266 499 T C 1.032 175.706 174.700 -0.044 0.000 1.037 499 T CA 1.837 63.983 62.100 0.076 0.000 1.146 499 T CB -0.601 68.287 68.868 0.033 0.000 0.865 499 T HN 0.010 nan 8.240 nan 0.000 0.435 500 D N 0.865 121.250 120.400 -0.026 0.000 2.133 500 D HA -0.073 4.704 4.640 0.229 0.000 0.195 500 D C 2.389 178.631 176.300 -0.097 0.000 0.997 500 D CA 1.068 55.024 54.000 -0.074 0.000 0.840 500 D CB -0.240 40.508 40.800 -0.087 0.000 0.947 500 D HN 0.329 nan 8.370 nan 0.000 0.452 501 R N -0.193 120.287 120.500 -0.034 0.000 2.073 501 R HA -0.035 4.443 4.340 0.229 0.000 0.234 501 R C 2.428 178.677 176.300 -0.085 0.000 1.134 501 R CA 0.633 56.738 56.100 0.008 0.000 0.952 501 R CB -0.379 30.018 30.300 0.163 0.000 0.850 501 R HN 0.175 nan 8.270 nan 0.000 0.433 502 I N 0.363 120.806 120.570 -0.211 0.000 2.394 502 I HA -0.223 4.085 4.170 0.229 0.000 0.251 502 I C 1.818 177.414 176.117 -0.869 0.000 1.136 502 I CA 1.155 62.025 61.300 -0.717 0.000 1.425 502 I CB 0.122 37.399 38.000 -1.204 0.000 1.079 502 I HN 0.113 nan 8.210 nan 0.000 0.425 503 M N -0.197 119.024 119.600 -0.632 0.000 2.132 503 M HA -0.196 4.421 4.480 0.229 0.000 0.263 503 M C 2.203 178.113 176.300 -0.651 0.000 1.065 503 M CA 1.523 56.372 55.300 -0.751 0.000 1.122 503 M CB -1.489 30.715 32.600 -0.660 0.000 1.365 503 M HN 0.356 nan 8.290 nan 0.000 0.411 504 E N 0.326 120.336 120.200 -0.316 0.000 2.085 504 E HA -0.251 4.237 4.350 0.229 0.000 0.194 504 E C 1.971 178.541 176.600 -0.050 0.000 0.994 504 E CA 1.582 57.924 56.400 -0.097 0.000 0.801 504 E CB 0.009 29.686 29.700 -0.039 0.000 0.743 504 E HN 0.603 nan 8.360 nan 0.000 0.453 505 E N -0.705 119.427 120.200 -0.112 0.000 2.047 505 E HA -0.179 4.308 4.350 0.229 0.000 0.191 505 E C 1.882 178.549 176.600 0.111 0.000 0.987 505 E CA 1.121 57.512 56.400 -0.015 0.000 0.799 505 E CB -0.125 29.543 29.700 -0.053 0.000 0.752 505 E HN 0.251 nan 8.360 nan 0.000 0.449 506 F N 0.180 120.042 119.950 -0.147 0.000 2.126 506 F HA -0.167 4.494 4.527 0.224 0.000 0.299 506 F C 2.167 177.979 175.800 0.020 0.000 1.096 506 F CA 0.828 58.756 58.000 -0.119 0.000 1.255 506 F CB -1.033 37.832 39.000 -0.226 0.000 0.997 506 F HN 0.123 nan 8.300 nan 0.000 0.479 507 F N 0.409 120.441 119.950 0.137 0.000 2.171 507 F HA -0.153 4.511 4.527 0.228 0.000 0.300 507 F C 2.743 178.548 175.800 0.008 0.000 1.090 507 F CA 1.364 59.386 58.000 0.037 0.000 1.293 507 F CB -1.690 37.308 39.000 -0.003 0.000 1.013 507 F HN -0.021 nan 8.300 nan 0.000 0.486 508 R N 0.346 120.964 120.500 0.198 0.000 2.081 508 R HA -0.179 4.298 4.340 0.229 0.000 0.235 508 R C 2.044 178.367 176.300 0.038 0.000 1.131 508 R CA 1.698 57.856 56.100 0.096 0.000 0.960 508 R CB -1.649 28.692 30.300 0.068 0.000 0.856 508 R HN 0.511 nan 8.270 nan 0.000 0.436 509 Q N -0.344 119.468 119.800 0.020 0.000 2.084 509 Q HA -0.069 4.409 4.340 0.229 0.000 0.202 509 Q C 2.386 178.375 176.000 -0.017 0.000 0.978 509 Q CA 1.746 57.489 55.803 -0.101 0.000 0.844 509 Q CB -0.571 28.094 28.738 -0.123 0.000 0.898 509 Q HN 0.568 nan 8.270 nan 0.000 0.426 510 G N 0.402 109.239 108.800 0.062 0.000 2.422 510 G HA2 -0.259 3.838 3.960 0.229 0.000 0.218 510 G HA3 -0.259 3.838 3.960 0.229 0.000 0.218 510 G C 0.901 175.836 174.900 0.059 0.000 1.146 510 G CA 0.995 46.138 45.100 0.073 0.000 0.769 510 G HN 0.376 nan 8.290 nan 0.000 0.547 511 D N 0.426 120.854 120.400 0.047 0.000 2.117 511 D HA -0.039 4.739 4.640 0.229 0.000 0.197 511 D C 2.718 179.056 176.300 0.063 0.000 0.987 511 D CA 0.597 54.620 54.000 0.038 0.000 0.829 511 D CB -0.179 40.639 40.800 0.029 0.000 0.961 511 D HN 0.269 nan 8.370 nan 0.000 0.460 512 R N 0.543 121.082 120.500 0.064 0.000 2.075 512 R HA -0.053 4.425 4.340 0.229 0.000 0.232 512 R C 2.227 178.644 176.300 0.196 0.000 1.126 512 R CA 0.945 57.113 56.100 0.112 0.000 0.963 512 R CB -0.135 30.201 30.300 0.060 0.000 0.858 512 R HN 0.300 nan 8.270 nan 0.000 0.435 513 E N 0.264 120.590 120.200 0.211 0.000 2.077 513 E HA -0.208 4.280 4.350 0.229 0.000 0.193 513 E C 2.107 178.782 176.600 0.125 0.000 0.989 513 E CA 0.996 57.529 56.400 0.222 0.000 0.800 513 E CB -0.050 29.770 29.700 0.200 0.000 0.746 513 E HN 0.195 nan 8.360 nan 0.000 0.452 514 R N 1.178 121.736 120.500 0.097 0.000 2.073 514 R HA -0.195 4.283 4.340 0.229 0.000 0.234 514 R C 2.347 178.688 176.300 0.068 0.000 1.134 514 R CA 1.930 58.075 56.100 0.074 0.000 0.952 514 R CB -0.108 30.235 30.300 0.072 0.000 0.850 514 R HN 0.272 nan 8.270 nan 0.000 0.433 515 E N -0.175 120.069 120.200 0.073 0.000 2.204 515 E HA -0.213 4.275 4.350 0.229 0.000 0.194 515 E C 1.636 178.272 176.600 0.060 0.000 0.989 515 E CA 0.992 57.430 56.400 0.063 0.000 0.824 515 E CB -0.085 29.654 29.700 0.064 0.000 0.756 515 E HN 0.320 nan 8.360 nan 0.000 0.477 516 R N -0.120 120.424 120.500 0.074 0.000 2.297 516 R HA 0.117 4.595 4.340 0.229 0.000 0.197 516 R C 1.111 177.431 176.300 0.033 0.000 0.943 516 R CA 0.516 56.649 56.100 0.055 0.000 1.038 516 R CB 0.376 30.717 30.300 0.068 0.000 0.957 516 R HN 0.395 nan 8.270 nan 0.000 0.484 517 G N 1.028 109.851 108.800 0.038 0.000 2.136 517 G HA2 -0.301 3.797 3.960 0.229 0.000 0.242 517 G HA3 -0.301 3.797 3.960 0.229 0.000 0.242 517 G C 0.102 175.014 174.900 0.021 0.000 0.989 517 G CA 0.070 45.185 45.100 0.025 0.000 0.682 517 G HN 0.151 nan 8.290 nan 0.000 0.522 518 M N 0.673 120.292 119.600 0.032 0.000 2.288 518 M HA 0.368 4.986 4.480 0.229 0.000 0.334 518 M C 0.657 176.980 176.300 0.038 0.000 1.150 518 M CA -0.552 54.763 55.300 0.026 0.000 1.118 518 M CB 0.586 33.205 32.600 0.031 0.000 1.501 518 M HN 0.039 nan 8.290 nan 0.000 0.462 519 E N 2.099 122.316 120.200 0.027 0.000 2.465 519 E HA 0.058 4.546 4.350 0.229 0.000 0.260 519 E C -0.700 175.927 176.600 0.046 0.000 0.980 519 E CA 0.397 56.815 56.400 0.030 0.000 0.927 519 E CB 0.382 30.093 29.700 0.018 0.000 0.934 519 E HN 0.483 nan 8.360 nan 0.000 0.459 520 I N 2.633 123.229 120.570 0.044 0.000 2.471 520 I HA -0.034 4.273 4.170 0.229 0.000 0.286 520 I C 0.874 177.008 176.117 0.030 0.000 1.079 520 I CA 0.013 61.343 61.300 0.050 0.000 1.398 520 I CB 0.737 38.766 38.000 0.048 0.000 1.403 520 I HN 0.277 nan 8.210 nan 0.000 0.530 521 S N 7.354 123.065 115.700 0.020 0.000 2.584 521 S HA 0.168 4.776 4.470 0.229 0.000 0.270 521 S C -2.182 172.387 174.600 -0.051 0.000 1.346 521 S CA -0.846 57.339 58.200 -0.025 0.000 1.018 521 S CB 0.210 63.374 63.200 -0.061 0.000 0.899 521 S HN 0.412 nan 8.310 nan 0.000 0.542 522 P HA 0.115 nan 4.420 nan 0.000 0.262 522 P C 0.233 177.464 177.300 -0.116 0.000 1.182 522 P CA 0.393 63.451 63.100 -0.069 0.000 0.761 522 P CB 0.166 31.821 31.700 -0.076 0.000 0.795 523 M N 1.165 120.754 119.600 -0.018 0.000 2.970 523 M HA -0.204 4.414 4.480 0.229 0.000 0.202 523 M C 0.231 176.619 176.300 0.146 0.000 0.601 523 M CA 0.944 56.274 55.300 0.050 0.000 0.767 523 M CB -2.032 30.565 32.600 -0.005 0.000 2.747 523 M HN 0.382 nan 8.290 nan 0.000 0.312 524 C N -0.185 119.183 119.300 0.114 0.000 3.038 524 C HA 0.323 4.920 4.460 0.229 0.000 0.279 524 C C 0.794 175.945 174.990 0.269 0.000 1.276 524 C CA -0.314 58.835 59.018 0.218 0.000 1.697 524 C CB -0.319 27.449 27.740 0.046 0.000 2.032 524 C HN 0.524 nan 8.230 nan 0.000 0.636 525 D N 1.616 122.122 120.400 0.178 0.000 2.443 525 D HA 0.103 4.881 4.640 0.229 0.000 0.221 525 D C 1.318 177.470 176.300 -0.245 0.000 1.097 525 D CA -0.047 53.946 54.000 -0.011 0.000 0.865 525 D CB 0.698 41.509 40.800 0.018 0.000 1.034 525 D HN 0.479 nan 8.370 nan 0.000 0.511 526 K N 3.008 122.956 120.400 -0.755 0.000 2.280 526 K HA -0.163 4.294 4.320 0.229 0.000 0.202 526 K C 0.620 176.811 176.600 -0.682 0.000 1.047 526 K CA 1.021 56.492 56.287 -1.359 0.000 0.942 526 K CB -0.060 31.579 32.500 -1.434 0.000 0.739 526 K HN 0.404 nan 8.250 nan 0.000 0.457 527 H N 0.810 119.729 119.070 -0.251 0.000 2.551 527 H HA 0.162 4.856 4.556 0.230 0.000 0.266 527 H C 0.040 175.320 175.328 -0.081 0.000 0.964 527 H CA 0.391 56.357 56.048 -0.137 0.000 1.180 527 H CB 0.247 29.955 29.762 -0.090 0.000 1.408 527 H HN 0.312 nan 8.280 nan 0.000 0.563 528 N N 0.754 119.464 118.700 0.017 0.000 2.711 528 N HA 0.350 5.228 4.740 0.229 0.000 0.263 528 N C -0.890 174.652 175.510 0.054 0.000 1.667 528 N CA -0.033 53.041 53.050 0.040 0.000 0.785 528 N CB 1.745 40.261 38.487 0.049 0.000 1.231 528 N HN 0.057 nan 8.380 nan 0.000 0.503 529 A N 0.248 123.104 122.820 0.061 0.000 2.324 529 A HA 0.703 5.161 4.320 0.229 0.000 0.330 529 A C 0.130 177.793 177.584 0.131 0.000 1.165 529 A CA -0.451 51.679 52.037 0.154 0.000 0.813 529 A CB 0.916 20.070 19.000 0.257 0.000 1.197 529 A HN 0.166 nan 8.150 nan 0.000 0.484 530 S N 1.867 117.649 115.700 0.137 0.000 2.128 530 S HA 0.209 4.816 4.470 0.229 0.000 0.157 530 S C 0.947 175.613 174.600 0.110 0.000 1.650 530 S CA -0.460 57.805 58.200 0.108 0.000 1.269 530 S CB 0.651 63.902 63.200 0.086 0.000 1.227 530 S HN 0.513 nan 8.310 nan 0.000 0.405 531 V N 1.666 121.657 119.914 0.129 0.000 2.332 531 V HA -0.205 4.053 4.120 0.229 0.000 0.248 531 V C 2.143 178.281 176.094 0.072 0.000 1.055 531 V CA 1.977 64.335 62.300 0.098 0.000 1.038 531 V CB -0.405 31.491 31.823 0.121 0.000 0.651 531 V HN 0.517 nan 8.190 nan 0.000 0.450 532 E N 0.098 120.373 120.200 0.125 0.000 2.046 532 E HA -0.164 4.324 4.350 0.229 0.000 0.190 532 E C 2.202 178.871 176.600 0.115 0.000 0.982 532 E CA 1.069 57.579 56.400 0.184 0.000 0.800 532 E CB -0.303 29.512 29.700 0.192 0.000 0.756 532 E HN 0.523 nan 8.360 nan 0.000 0.449 533 K N 0.438 120.897 120.400 0.098 0.000 2.097 533 K HA -0.076 4.382 4.320 0.229 0.000 0.206 533 K C 2.007 178.668 176.600 0.102 0.000 1.049 533 K CA 1.425 57.770 56.287 0.096 0.000 0.933 533 K CB -0.008 32.543 32.500 0.085 0.000 0.717 533 K HN -0.003 nan 8.250 nan 0.000 0.442 534 S N 0.877 116.629 115.700 0.086 0.000 2.402 534 S HA -0.104 4.503 4.470 0.229 0.000 0.229 534 S C 1.754 176.423 174.600 0.115 0.000 1.021 534 S CA 0.803 59.061 58.200 0.096 0.000 0.974 534 S CB -0.119 63.122 63.200 0.068 0.000 0.800 534 S HN 0.326 nan 8.310 nan 0.000 0.484 535 Q N 0.853 120.668 119.800 0.025 0.000 2.079 535 Q HA 0.012 4.490 4.340 0.229 0.000 0.200 535 Q C 2.436 178.515 176.000 0.133 0.000 0.974 535 Q CA 0.939 56.749 55.803 0.012 0.000 0.840 535 Q CB -0.817 27.602 28.738 -0.533 0.000 0.898 535 Q HN 0.431 nan 8.270 nan 0.000 0.430 536 V N 0.270 120.251 119.914 0.113 0.000 2.343 536 V HA -0.198 4.060 4.120 0.229 0.000 0.247 536 V C 2.267 178.452 176.094 0.153 0.000 1.051 536 V CA 1.974 64.357 62.300 0.139 0.000 1.036 536 V CB -1.120 30.780 31.823 0.129 0.000 0.654 536 V HN 0.438 nan 8.190 nan 0.000 0.451 537 G N -0.988 107.941 108.800 0.214 0.000 2.408 537 G HA2 -0.277 3.820 3.960 0.229 0.000 0.217 537 G HA3 -0.277 3.820 3.960 0.229 0.000 0.217 537 G C 1.517 176.659 174.900 0.404 0.000 1.150 537 G CA 0.798 46.104 45.100 0.344 0.000 0.776 537 G HN 0.453 nan 8.290 nan 0.000 0.542 538 F N 1.748 121.792 119.950 0.156 0.000 2.095 538 F HA -0.027 4.639 4.527 0.231 0.000 0.298 538 F C 2.414 178.290 175.800 0.126 0.000 1.104 538 F CA 0.903 58.979 58.000 0.127 0.000 1.232 538 F CB -0.438 38.608 39.000 0.076 0.000 0.987 538 F HN 0.120 nan 8.300 nan 0.000 0.475 539 I N 0.123 120.680 120.570 -0.022 0.000 2.142 539 I HA -0.301 4.007 4.170 0.229 0.000 0.240 539 I C 2.100 178.192 176.117 -0.041 0.000 1.078 539 I CA 1.677 62.911 61.300 -0.110 0.000 1.343 539 I CB -0.651 37.355 38.000 0.011 0.000 1.046 539 I HN 0.046 nan 8.210 nan 0.000 0.405 540 D N 0.072 120.437 120.400 -0.059 0.000 2.144 540 D HA -0.184 4.594 4.640 0.229 0.000 0.199 540 D C 1.890 178.000 176.300 -0.316 0.000 0.984 540 D CA 1.752 55.600 54.000 -0.253 0.000 0.834 540 D CB -0.167 40.357 40.800 -0.460 0.000 0.955 540 D HN 0.436 nan 8.370 nan 0.000 0.465 541 Y N -0.941 119.413 120.300 0.091 0.000 2.481 541 Y HA 0.309 4.996 4.550 0.229 0.000 0.258 541 Y C 1.967 177.944 175.900 0.129 0.000 1.103 541 Y CA 0.002 58.169 58.100 0.113 0.000 1.287 541 Y CB 0.693 39.222 38.460 0.115 0.000 1.108 541 Y HN -0.102 nan 8.280 nan 0.000 0.529 542 I N -2.602 118.077 120.570 0.180 0.000 3.669 542 I HA -0.047 4.261 4.170 0.229 0.000 0.255 542 I C 1.661 177.766 176.117 -0.020 0.000 1.144 542 I CA 0.220 61.560 61.300 0.068 0.000 1.447 542 I CB -0.122 37.892 38.000 0.024 0.000 1.622 542 I HN -0.251 nan 8.210 nan 0.000 0.435 543 V N 1.103 120.887 119.914 -0.217 0.000 2.323 543 V HA -0.255 4.003 4.120 0.229 0.000 0.244 543 V C 2.439 178.608 176.094 0.126 0.000 1.041 543 V CA 2.047 64.260 62.300 -0.146 0.000 1.025 543 V CB -0.894 30.661 31.823 -0.447 0.000 0.656 543 V HN 0.478 nan 8.190 nan 0.000 0.451 544 H N 0.983 120.062 119.070 0.015 0.000 2.321 544 H HA -0.088 4.606 4.556 0.229 0.000 0.300 544 H C -0.046 175.350 175.328 0.115 0.000 1.087 544 H CA 2.155 58.251 56.048 0.080 0.000 1.319 544 H CB -0.986 28.785 29.762 0.016 0.000 1.379 544 H HN 0.313 nan 8.280 nan 0.000 0.501 545 P HA -0.163 nan 4.420 nan 0.000 0.216 545 P C 1.939 179.287 177.300 0.080 0.000 1.150 545 P CA 0.925 64.106 63.100 0.135 0.000 0.843 545 P CB -0.177 31.631 31.700 0.179 0.000 0.787 546 L N -1.706 119.577 121.223 0.101 0.000 1.988 546 L HA -0.054 4.423 4.340 0.229 0.000 0.207 546 L C 2.163 178.994 176.870 -0.066 0.000 1.071 546 L CA 1.799 56.649 54.840 0.018 0.000 0.744 546 L CB -1.501 40.540 42.059 -0.030 0.000 0.893 546 L HN -0.060 nan 8.230 nan 0.000 0.433 547 W N 0.376 121.658 121.300 -0.030 0.000 2.402 547 W HA -0.146 4.651 4.660 0.228 0.000 0.286 547 W C 2.664 179.159 176.519 -0.041 0.000 1.221 547 W CA 1.478 58.809 57.345 -0.024 0.000 1.257 547 W CB -0.124 29.279 29.460 -0.096 0.000 1.120 547 W HN 0.347 nan 8.180 nan 0.000 0.551 548 E N -0.312 119.889 120.200 0.001 0.000 2.077 548 E HA -0.202 4.286 4.350 0.229 0.000 0.193 548 E C 1.739 178.350 176.600 0.018 0.000 0.989 548 E CA 1.997 58.353 56.400 -0.073 0.000 0.800 548 E CB -0.169 29.393 29.700 -0.229 0.000 0.746 548 E HN 0.119 nan 8.360 nan 0.000 0.452 549 T N 0.763 115.335 114.554 0.030 0.000 2.812 549 T HA -0.157 4.330 4.350 0.229 0.000 0.264 549 T C 1.256 175.980 174.700 0.040 0.000 1.042 549 T CA 0.980 63.095 62.100 0.025 0.000 1.140 549 T CB -0.486 68.395 68.868 0.023 0.000 0.870 549 T HN 0.419 nan 8.240 nan 0.000 0.445 550 W N 2.274 123.512 121.300 -0.103 0.000 2.333 550 W HA -0.198 4.601 4.660 0.232 0.000 0.316 550 W C 2.569 179.078 176.519 -0.017 0.000 1.215 550 W CA 1.476 58.754 57.345 -0.112 0.000 1.278 550 W CB -0.597 28.697 29.460 -0.277 0.000 1.154 550 W HN 0.309 nan 8.180 nan 0.000 0.486 551 A N 0.843 123.756 122.820 0.156 0.000 1.917 551 A HA -0.304 4.154 4.320 0.229 0.000 0.219 551 A C 1.601 179.181 177.584 -0.007 0.000 1.182 551 A CA 2.539 54.627 52.037 0.085 0.000 0.633 551 A CB -1.265 17.822 19.000 0.145 0.000 0.819 551 A HN 0.334 nan 8.150 nan 0.000 0.448 552 D N -0.765 119.618 120.400 -0.029 0.000 2.104 552 D HA -0.150 4.627 4.640 0.229 0.000 0.194 552 D C 1.808 178.038 176.300 -0.117 0.000 0.994 552 D CA 1.401 55.361 54.000 -0.066 0.000 0.830 552 D CB -0.327 40.429 40.800 -0.073 0.000 0.959 552 D HN 0.348 nan 8.370 nan 0.000 0.452 553 L N 0.303 121.391 121.223 -0.224 0.000 2.046 553 L HA -0.103 4.375 4.340 0.229 0.000 0.208 553 L C 1.737 178.401 176.870 -0.342 0.000 1.077 553 L CA 1.301 55.952 54.840 -0.315 0.000 0.747 553 L CB -0.152 41.618 42.059 -0.481 0.000 0.896 553 L HN 0.123 nan 8.230 nan 0.000 0.432 554 V N -3.167 116.490 119.914 -0.429 0.000 3.249 554 V HA 0.164 4.422 4.120 0.229 0.000 0.338 554 V C 0.998 177.002 176.094 -0.150 0.000 1.363 554 V CA -0.642 61.459 62.300 -0.333 0.000 1.205 554 V CB -1.562 29.994 31.823 -0.446 0.000 1.164 554 V HN 0.385 nan 8.190 nan 0.000 0.458 555 H N 3.998 122.966 119.070 -0.170 0.000 3.094 555 H HA 0.114 4.807 4.556 0.229 0.000 0.320 555 H C -1.687 173.590 175.328 -0.085 0.000 1.000 555 H CA -0.023 55.962 56.048 -0.105 0.000 1.413 555 H CB 1.814 31.523 29.762 -0.087 0.000 1.405 555 H HN 0.371 nan 8.280 nan 0.000 0.586 556 P HA 0.106 nan 4.420 nan 0.000 0.266 556 P C 0.109 177.258 177.300 -0.251 0.000 1.561 556 P CA -0.215 62.476 63.100 -0.682 0.000 1.089 556 P CB 0.401 31.660 31.700 -0.736 0.000 1.534 557 D N 1.633 121.933 120.400 -0.167 0.000 2.190 557 D HA -0.132 4.645 4.640 0.229 0.000 0.200 557 D C 1.665 177.926 176.300 -0.066 0.000 0.992 557 D CA 1.546 55.487 54.000 -0.098 0.000 0.854 557 D CB -0.356 40.406 40.800 -0.063 0.000 0.936 557 D HN 0.246 nan 8.370 nan 0.000 0.462 558 A N -0.022 122.785 122.820 -0.022 0.000 2.423 558 A HA 0.092 4.550 4.320 0.229 0.000 0.246 558 A C 1.766 179.338 177.584 -0.020 0.000 1.278 558 A CA -0.042 52.006 52.037 0.017 0.000 0.903 558 A CB 0.103 19.240 19.000 0.227 0.000 0.997 558 A HN -0.031 nan 8.150 nan 0.000 0.510 559 Q N 1.061 120.841 119.800 -0.033 0.000 2.084 559 Q HA -0.192 4.286 4.340 0.229 0.000 0.202 559 Q C 1.004 176.982 176.000 -0.038 0.000 0.978 559 Q CA 2.372 58.166 55.803 -0.015 0.000 0.844 559 Q CB -0.219 28.508 28.738 -0.018 0.000 0.898 559 Q HN 0.576 nan 8.270 nan 0.000 0.426 560 D N -0.372 119.986 120.400 -0.070 0.000 2.117 560 D HA -0.136 4.641 4.640 0.229 0.000 0.197 560 D C 1.846 178.076 176.300 -0.117 0.000 0.987 560 D CA 1.192 55.146 54.000 -0.077 0.000 0.829 560 D CB -0.197 40.554 40.800 -0.082 0.000 0.961 560 D HN 0.358 nan 8.370 nan 0.000 0.460 561 I N 0.142 120.580 120.570 -0.220 0.000 2.163 561 I HA -0.253 4.055 4.170 0.229 0.000 0.243 561 I C 2.252 178.232 176.117 -0.227 0.000 1.085 561 I CA 0.546 61.642 61.300 -0.340 0.000 1.347 561 I CB -0.100 37.517 38.000 -0.638 0.000 1.044 561 I HN 0.001 nan 8.210 nan 0.000 0.408 562 L N 0.577 121.724 121.223 -0.127 0.000 2.046 562 L HA -0.247 4.231 4.340 0.229 0.000 0.208 562 L C 1.977 178.854 176.870 0.011 0.000 1.077 562 L CA 1.952 56.770 54.840 -0.038 0.000 0.747 562 L CB -0.801 41.273 42.059 0.024 0.000 0.896 562 L HN 0.216 nan 8.230 nan 0.000 0.432 563 D N -1.448 118.954 120.400 0.004 0.000 2.117 563 D HA -0.157 4.621 4.640 0.229 0.000 0.197 563 D C 2.068 178.384 176.300 0.027 0.000 0.987 563 D CA 1.793 55.808 54.000 0.025 0.000 0.829 563 D CB -0.321 40.489 40.800 0.017 0.000 0.961 563 D HN 0.311 nan 8.370 nan 0.000 0.460 564 T N 1.387 115.942 114.554 0.003 0.000 2.746 564 T HA -0.152 4.336 4.350 0.229 0.000 0.267 564 T C 1.919 176.637 174.700 0.030 0.000 1.039 564 T CA 0.603 62.717 62.100 0.022 0.000 1.142 564 T CB -0.378 68.504 68.868 0.022 0.000 0.866 564 T HN 0.033 nan 8.240 nan 0.000 0.444 565 L N 1.446 122.658 121.223 -0.018 0.000 2.042 565 L HA -0.089 4.388 4.340 0.229 0.000 0.210 565 L C 2.237 179.160 176.870 0.088 0.000 1.076 565 L CA 1.815 56.651 54.840 -0.007 0.000 0.749 565 L CB -0.661 41.364 42.059 -0.057 0.000 0.893 565 L HN 0.281 nan 8.230 nan 0.000 0.432 566 E N -0.776 119.483 120.200 0.098 0.000 2.072 566 E HA -0.195 4.293 4.350 0.229 0.000 0.191 566 E C 1.790 178.456 176.600 0.111 0.000 0.985 566 E CA 1.189 57.647 56.400 0.097 0.000 0.801 566 E CB -0.143 29.608 29.700 0.085 0.000 0.750 566 E HN 0.534 nan 8.360 nan 0.000 0.452 567 D N 0.633 121.099 120.400 0.110 0.000 2.117 567 D HA -0.127 4.651 4.640 0.229 0.000 0.197 567 D C 1.622 178.044 176.300 0.204 0.000 0.987 567 D CA 0.801 54.880 54.000 0.132 0.000 0.829 567 D CB -0.331 40.531 40.800 0.103 0.000 0.961 567 D HN 0.062 nan 8.370 nan 0.000 0.460 568 N N 0.587 119.425 118.700 0.229 0.000 2.166 568 N HA -0.124 4.754 4.740 0.229 0.000 0.186 568 N C 1.729 177.532 175.510 0.488 0.000 1.019 568 N CA 0.431 53.708 53.050 0.378 0.000 0.856 568 N CB -0.195 38.561 38.487 0.448 0.000 0.993 568 N HN 0.216 nan 8.380 nan 0.000 0.426 569 R N 1.341 122.049 120.500 0.347 0.000 2.073 569 R HA -0.155 4.323 4.340 0.229 0.000 0.234 569 R C 2.116 178.577 176.300 0.269 0.000 1.134 569 R CA 1.956 58.238 56.100 0.304 0.000 0.952 569 R CB -0.289 30.109 30.300 0.164 0.000 0.850 569 R HN 0.345 nan 8.270 nan 0.000 0.433 570 E N 0.307 120.631 120.200 0.208 0.000 2.058 570 E HA -0.260 4.228 4.350 0.229 0.000 0.194 570 E C 1.491 178.195 176.600 0.173 0.000 0.997 570 E CA 1.569 58.062 56.400 0.154 0.000 0.801 570 E CB -1.416 28.356 29.700 0.121 0.000 0.746 570 E HN 0.703 nan 8.360 nan 0.000 0.450 571 W N -0.316 121.018 121.300 0.058 0.000 2.317 571 W HA -0.225 4.572 4.660 0.229 0.000 0.318 571 W C 2.252 178.744 176.519 -0.044 0.000 1.227 571 W CA 2.268 59.602 57.345 -0.019 0.000 1.269 571 W CB -0.453 28.961 29.460 -0.077 0.000 1.155 571 W HN 0.375 nan 8.180 nan 0.000 0.484 572 Y N 0.430 120.916 120.300 0.309 0.000 2.181 572 Y HA -0.323 4.364 4.550 0.230 0.000 0.288 572 Y C 2.738 178.608 175.900 -0.050 0.000 1.146 572 Y CA 2.411 60.584 58.100 0.121 0.000 1.164 572 Y CB -1.292 37.306 38.460 0.231 0.000 0.982 572 Y HN 0.091 nan 8.280 nan 0.000 0.515 573 Q N 0.292 120.191 119.800 0.164 0.000 2.112 573 Q HA -0.231 4.247 4.340 0.229 0.000 0.206 573 Q C 2.361 178.334 176.000 -0.045 0.000 0.987 573 Q CA 2.516 58.357 55.803 0.064 0.000 0.858 573 Q CB -0.436 28.342 28.738 0.066 0.000 0.905 573 Q HN 0.438 nan 8.270 nan 0.000 0.420 574 S N -1.395 114.221 115.700 -0.140 0.000 2.474 574 S HA -0.111 4.497 4.470 0.229 0.000 0.235 574 S C 1.642 176.058 174.600 -0.308 0.000 0.997 574 S CA 1.247 59.311 58.200 -0.227 0.000 0.949 574 S CB -0.602 62.417 63.200 -0.302 0.000 0.766 574 S HN 0.583 nan 8.310 nan 0.000 0.517 575 T N -0.744 113.585 114.554 -0.375 0.000 3.105 575 T HA 0.434 4.922 4.350 0.229 0.000 0.253 575 T C 0.449 175.072 174.700 -0.128 0.000 1.047 575 T CA -0.533 61.365 62.100 -0.337 0.000 0.944 575 T CB -0.635 67.908 68.868 -0.543 0.000 1.016 575 T HN 0.398 nan 8.240 nan 0.000 0.544 576 I N 4.131 124.661 120.570 -0.066 0.000 2.452 576 I HA 0.237 4.545 4.170 0.229 0.000 0.287 576 I C -1.571 174.538 176.117 -0.015 0.000 1.079 576 I CA -2.179 59.119 61.300 -0.004 0.000 1.387 576 I CB 0.538 38.551 38.000 0.022 0.000 1.404 576 I HN 0.115 nan 8.210 nan 0.000 0.522 577 P HA 0.036 nan 4.420 nan 0.000 0.272 577 P C -0.341 176.960 177.300 0.002 0.000 1.254 577 P CA -0.187 62.912 63.100 -0.002 0.000 0.795 577 P CB 0.524 32.231 31.700 0.010 0.000 1.022 578 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 578 Q HA 0.000 4.478 4.340 0.229 0.000 0.214 578 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 578 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481