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 1yuc_1_A DATA FIRST_RESID 299 DATA SEQUENCE ASIPHLILEL LKCEPDEPQV QAKIMAYLQQ EQANRSKHEK LSTFGLMCKM DATA SEQUENCE ADQTLFSIVE WARSSIFFRE LKVDDQMKLL QNCWSELLIL DHIYRQVVHG DATA SEQUENCE KEGSIFLVTG QQVDYSIIAS QAGATLNNLM SHAQELVAKL RSLQFDQREF DATA SEQUENCE VCLKFLVLFS LDVKNLENFQ LVEGVQEQVN AALLDYTMCN YPQQTEKFGQ DATA SEQUENCE LLLRLPEIRA ISMQAEEYLY YKHLNGDVPY NNLLIEMLHA 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 299 A HA 0.000 nan 4.320 nan 0.000 0.244 299 A C 0.000 177.619 177.584 0.058 0.000 1.274 299 A CA 0.000 52.049 52.037 0.020 0.000 0.836 299 A CB 0.000 19.046 19.000 0.076 0.000 0.831 300 S N 2.346 118.059 115.700 0.022 0.000 2.481 300 S HA 0.639 5.108 4.470 -0.001 0.000 0.276 300 S C -0.099 174.592 174.600 0.152 0.000 1.247 300 S CA 0.054 58.285 58.200 0.051 0.000 1.053 300 S CB -0.391 62.806 63.200 -0.004 0.000 0.925 300 S HN 0.516 nan 8.310 nan 0.000 0.491 301 I N 7.266 127.943 120.570 0.179 0.000 2.447 301 I HA 0.359 4.528 4.170 -0.001 0.000 0.287 301 I C -2.103 174.121 176.117 0.178 0.000 1.023 301 I CA -2.492 58.955 61.300 0.244 0.000 1.083 301 I CB 2.119 40.230 38.000 0.185 0.000 1.245 301 I HN 0.472 nan 8.210 nan 0.000 0.434 302 P HA 0.023 nan 4.420 nan 0.000 0.266 302 P C 0.426 177.810 177.300 0.140 0.000 1.195 302 P CA 0.303 63.450 63.100 0.078 0.000 0.768 302 P CB 0.508 32.244 31.700 0.059 0.000 0.838 303 H N 0.988 120.066 119.070 0.013 0.000 2.390 303 H HA -0.178 4.377 4.556 -0.002 0.000 0.298 303 H C 1.788 177.107 175.328 -0.015 0.000 1.106 303 H CA 0.579 56.627 56.048 -0.000 0.000 1.297 303 H CB 0.006 29.768 29.762 0.001 0.000 1.375 303 H HN 0.246 nan 8.280 nan 0.000 0.509 304 L N 1.188 122.478 121.223 0.110 0.000 2.046 304 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 304 L C 2.043 178.899 176.870 -0.023 0.000 1.077 304 L CA 1.424 56.288 54.840 0.042 0.000 0.747 304 L CB -0.518 41.555 42.059 0.022 0.000 0.896 304 L HN 0.264 nan 8.230 nan 0.000 0.432 305 I N -1.192 119.364 120.570 -0.022 0.000 2.394 305 I HA -0.287 3.882 4.170 -0.001 0.000 0.251 305 I C 2.318 178.399 176.117 -0.059 0.000 1.136 305 I CA 0.931 62.187 61.300 -0.075 0.000 1.425 305 I CB -0.246 37.694 38.000 -0.100 0.000 1.079 305 I HN 0.279 nan 8.210 nan 0.000 0.425 306 L N 0.240 121.455 121.223 -0.012 0.000 2.131 306 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 306 L C 2.592 179.436 176.870 -0.043 0.000 1.092 306 L CA 1.112 55.943 54.840 -0.015 0.000 0.759 306 L CB -0.512 41.546 42.059 -0.002 0.000 0.903 306 L HN 0.257 nan 8.230 nan 0.000 0.435 307 E N 0.229 120.390 120.200 -0.065 0.000 2.106 307 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 307 E C 2.343 178.857 176.600 -0.142 0.000 0.984 307 E CA 1.017 57.350 56.400 -0.112 0.000 0.806 307 E CB -0.116 29.499 29.700 -0.142 0.000 0.750 307 E HN 0.518 nan 8.360 nan 0.000 0.458 308 L N 0.432 121.551 121.223 -0.173 0.000 2.093 308 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 308 L C 2.592 179.488 176.870 0.044 0.000 1.085 308 L CA 0.691 55.423 54.840 -0.180 0.000 0.755 308 L CB -0.469 41.387 42.059 -0.339 0.000 0.904 308 L HN 0.084 nan 8.230 nan 0.000 0.435 309 L N -0.116 121.113 121.223 0.010 0.000 2.093 309 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 309 L C 2.488 179.402 176.870 0.073 0.000 1.085 309 L CA 1.218 56.088 54.840 0.049 0.000 0.755 309 L CB -0.419 41.648 42.059 0.013 0.000 0.904 309 L HN 0.209 nan 8.230 nan 0.000 0.435 310 K N -0.680 119.743 120.400 0.039 0.000 2.360 310 K HA -0.138 4.181 4.320 -0.001 0.000 0.201 310 K C 1.763 178.408 176.600 0.076 0.000 1.046 310 K CA 0.948 57.257 56.287 0.038 0.000 0.940 310 K CB -0.261 32.238 32.500 -0.003 0.000 0.748 310 K HN 0.414 nan 8.250 nan 0.000 0.465 311 C N 1.420 120.798 119.300 0.131 0.000 2.697 311 C HA 0.143 4.602 4.460 -0.001 0.000 0.267 311 C C 0.540 175.736 174.990 0.344 0.000 1.278 311 C CA -0.495 58.645 59.018 0.203 0.000 1.708 311 C CB -0.648 27.230 27.740 0.229 0.000 1.860 311 C HN 0.274 nan 8.230 nan 0.000 0.589 312 E N 2.238 122.597 120.200 0.265 0.000 2.313 312 E HA 0.316 4.665 4.350 -0.001 0.000 0.276 312 E C -2.070 174.636 176.600 0.176 0.000 1.031 312 E CA -0.924 55.611 56.400 0.225 0.000 0.857 312 E CB 0.499 30.290 29.700 0.152 0.000 1.040 312 E HN 0.344 nan 8.360 nan 0.000 0.408 313 P HA 0.134 nan 4.420 nan 0.000 0.281 313 P C -0.599 176.767 177.300 0.111 0.000 1.281 313 P CA -0.558 62.622 63.100 0.133 0.000 0.811 313 P CB 0.623 32.405 31.700 0.136 0.000 1.154 314 D N 0.638 121.094 120.400 0.093 0.000 2.336 314 D HA -0.004 4.635 4.640 -0.001 0.000 0.249 314 D C 0.615 176.966 176.300 0.086 0.000 1.213 314 D CA 0.165 54.215 54.000 0.083 0.000 0.870 314 D CB 0.626 41.465 40.800 0.066 0.000 1.076 314 D HN 0.280 nan 8.370 nan 0.000 0.483 315 E N 3.357 123.618 120.200 0.102 0.000 2.023 315 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 315 E C -0.924 175.714 176.600 0.064 0.000 1.003 315 E CA 1.141 57.604 56.400 0.105 0.000 0.809 315 E CB -0.513 29.284 29.700 0.161 0.000 0.755 315 E HN 0.468 nan 8.360 nan 0.000 0.449 316 P HA -0.226 nan 4.420 nan 0.000 0.216 316 P C 1.302 178.618 177.300 0.026 0.000 1.150 316 P CA 1.441 64.555 63.100 0.025 0.000 0.843 316 P CB -0.003 31.723 31.700 0.044 0.000 0.787 317 Q N -0.278 119.545 119.800 0.039 0.000 2.046 317 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 317 Q C 1.893 177.913 176.000 0.035 0.000 0.975 317 Q CA 1.517 57.342 55.803 0.036 0.000 0.836 317 Q CB -0.506 28.258 28.738 0.042 0.000 0.896 317 Q HN 0.018 nan 8.270 nan 0.000 0.428 318 V N 1.409 121.349 119.914 0.043 0.000 2.407 318 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 318 V C 2.314 178.426 176.094 0.029 0.000 1.055 318 V CA 2.069 64.395 62.300 0.043 0.000 1.049 318 V CB -0.613 31.247 31.823 0.061 0.000 0.662 318 V HN 0.454 nan 8.190 nan 0.000 0.455 319 Q N -0.063 119.749 119.800 0.019 0.000 2.050 319 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 319 Q C 2.435 178.430 176.000 -0.008 0.000 0.980 319 Q CA 1.871 57.672 55.803 -0.004 0.000 0.840 319 Q CB -0.421 28.303 28.738 -0.023 0.000 0.898 319 Q HN 0.673 nan 8.270 nan 0.000 0.424 320 A N 1.476 124.297 122.820 0.002 0.000 1.930 320 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 320 A C 1.947 179.540 177.584 0.016 0.000 1.175 320 A CA 1.261 53.300 52.037 0.005 0.000 0.627 320 A CB -0.230 18.776 19.000 0.010 0.000 0.815 320 A HN 0.161 nan 8.150 nan 0.000 0.443 321 K N -0.400 120.014 120.400 0.023 0.000 2.057 321 K HA -0.042 4.278 4.320 -0.001 0.000 0.207 321 K C 1.765 178.395 176.600 0.050 0.000 1.049 321 K CA 1.518 57.826 56.287 0.035 0.000 0.931 321 K CB -0.334 32.182 32.500 0.028 0.000 0.714 321 K HN 0.529 nan 8.250 nan 0.000 0.440 322 I N 0.572 121.161 120.570 0.031 0.000 2.315 322 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 322 I C 2.559 178.709 176.117 0.055 0.000 1.117 322 I CA 0.667 61.988 61.300 0.035 0.000 1.404 322 I CB -0.141 37.866 38.000 0.011 0.000 1.071 322 I HN 0.220 nan 8.210 nan 0.000 0.419 323 M N 0.920 120.533 119.600 0.022 0.000 2.086 323 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 323 M C 2.559 178.872 176.300 0.021 0.000 1.067 323 M CA 2.309 57.612 55.300 0.005 0.000 1.116 323 M CB -0.967 31.620 32.600 -0.022 0.000 1.348 323 M HN 0.280 nan 8.290 nan 0.000 0.407 324 A N -1.149 121.689 122.820 0.030 0.000 1.883 324 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 324 A C 2.115 179.718 177.584 0.031 0.000 1.186 324 A CA 1.824 53.874 52.037 0.023 0.000 0.624 324 A CB -1.339 17.677 19.000 0.028 0.000 0.822 324 A HN 0.591 nan 8.150 nan 0.000 0.444 325 Y N 0.406 120.683 120.300 -0.038 0.000 2.145 325 Y HA -0.162 4.387 4.550 -0.002 0.000 0.286 325 Y C 2.058 177.930 175.900 -0.045 0.000 1.145 325 Y CA 1.869 59.941 58.100 -0.046 0.000 1.148 325 Y CB -0.281 38.145 38.460 -0.057 0.000 0.981 325 Y HN 0.221 nan 8.280 nan 0.000 0.507 326 L N -0.122 121.194 121.223 0.154 0.000 2.042 326 L HA -0.303 4.036 4.340 -0.001 0.000 0.210 326 L C 2.480 179.326 176.870 -0.039 0.000 1.076 326 L CA 1.789 56.669 54.840 0.067 0.000 0.749 326 L CB -0.686 41.407 42.059 0.057 0.000 0.893 326 L HN 0.332 nan 8.230 nan 0.000 0.432 327 Q N -0.666 119.109 119.800 -0.042 0.000 2.170 327 Q HA -0.268 4.071 4.340 -0.001 0.000 0.203 327 Q C 2.185 178.126 176.000 -0.098 0.000 0.976 327 Q CA 1.369 57.136 55.803 -0.059 0.000 0.858 327 Q CB -0.118 28.594 28.738 -0.044 0.000 0.907 327 Q HN 0.543 nan 8.270 nan 0.000 0.433 328 Q N 1.000 120.707 119.800 -0.155 0.000 2.083 328 Q HA -0.201 4.138 4.340 -0.001 0.000 0.198 328 Q C 1.818 177.676 176.000 -0.235 0.000 0.969 328 Q CA 1.151 56.830 55.803 -0.207 0.000 0.838 328 Q CB 0.103 28.664 28.738 -0.295 0.000 0.900 328 Q HN 0.380 nan 8.270 nan 0.000 0.436 329 E N -0.336 119.682 120.200 -0.302 0.000 2.047 329 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 329 E C 2.169 178.696 176.600 -0.120 0.000 0.987 329 E CA 0.796 57.056 56.400 -0.233 0.000 0.799 329 E CB 0.178 29.755 29.700 -0.206 0.000 0.752 329 E HN 0.329 nan 8.360 nan 0.000 0.449 330 Q N -0.248 119.498 119.800 -0.091 0.000 2.181 330 Q HA -0.146 4.193 4.340 -0.001 0.000 0.205 330 Q C 1.968 177.933 176.000 -0.059 0.000 0.980 330 Q CA 1.271 57.039 55.803 -0.057 0.000 0.862 330 Q CB -0.165 28.547 28.738 -0.044 0.000 0.905 330 Q HN 0.312 nan 8.270 nan 0.000 0.429 331 A N 1.155 123.931 122.820 -0.073 0.000 1.930 331 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 331 A C 1.746 179.294 177.584 -0.060 0.000 1.175 331 A CA 1.197 53.195 52.037 -0.064 0.000 0.627 331 A CB -0.261 18.697 19.000 -0.070 0.000 0.815 331 A HN 0.313 nan 8.150 nan 0.000 0.443 332 N N 0.231 118.886 118.700 -0.074 0.000 2.409 332 N HA -0.049 4.690 4.740 -0.001 0.000 0.179 332 N C 0.650 176.135 175.510 -0.042 0.000 1.032 332 N CA 0.604 53.617 53.050 -0.062 0.000 0.898 332 N CB -0.138 38.301 38.487 -0.079 0.000 0.971 332 N HN 0.718 nan 8.380 nan 0.000 0.441 333 R N 0.361 120.838 120.500 -0.039 0.000 2.457 333 R HA 0.442 4.781 4.340 -0.001 0.000 0.284 333 R C 0.379 176.670 176.300 -0.015 0.000 1.024 333 R CA -0.542 55.545 56.100 -0.020 0.000 1.025 333 R CB 0.930 31.220 30.300 -0.016 0.000 1.063 333 R HN -0.213 nan 8.270 nan 0.000 0.493 334 S N 0.354 116.057 115.700 0.004 0.000 2.589 334 S HA -0.004 4.465 4.470 -0.001 0.000 0.265 334 S C 1.045 175.627 174.600 -0.029 0.000 1.342 334 S CA -0.380 57.823 58.200 0.006 0.000 1.005 334 S CB 0.691 63.928 63.200 0.063 0.000 0.909 334 S HN 0.835 nan 8.310 nan 0.000 0.555 335 K N 1.117 121.454 120.400 -0.104 0.000 2.360 335 K HA -0.101 4.219 4.320 -0.001 0.000 0.201 335 K C 0.934 177.389 176.600 -0.240 0.000 1.046 335 K CA 1.501 57.671 56.287 -0.195 0.000 0.945 335 K CB -0.376 31.947 32.500 -0.295 0.000 0.750 335 K HN 0.662 nan 8.250 nan 0.000 0.464 336 H N 0.959 120.030 119.070 0.001 0.000 2.539 336 H HA 0.146 4.701 4.556 -0.001 0.000 0.269 336 H C 0.128 175.460 175.328 0.007 0.000 0.980 336 H CA 0.560 56.610 56.048 0.004 0.000 1.152 336 H CB 0.561 30.325 29.762 0.003 0.000 1.407 336 H HN 0.519 nan 8.280 nan 0.000 0.564 337 E N 0.484 120.737 120.200 0.087 0.000 2.876 337 E HA 0.105 4.454 4.350 -0.001 0.000 0.208 337 E C -0.077 176.541 176.600 0.030 0.000 0.981 337 E CA -0.354 56.082 56.400 0.059 0.000 1.174 337 E CB 1.084 30.813 29.700 0.048 0.000 1.047 337 E HN -0.044 nan 8.360 nan 0.000 0.477 338 K N 1.520 121.930 120.400 0.016 0.000 2.448 338 K HA 0.157 4.476 4.320 -0.001 0.000 0.278 338 K C 0.303 176.915 176.600 0.021 0.000 1.009 338 K CA 0.094 56.384 56.287 0.005 0.000 0.995 338 K CB 0.913 33.407 32.500 -0.010 0.000 0.917 338 K HN 0.163 nan 8.250 nan 0.000 0.481 339 L N 2.063 123.297 121.223 0.018 0.000 2.426 339 L HA 0.036 4.375 4.340 -0.001 0.000 0.271 339 L C 1.221 178.116 176.870 0.042 0.000 1.169 339 L CA -0.196 54.663 54.840 0.032 0.000 0.836 339 L CB 0.622 42.692 42.059 0.019 0.000 1.112 339 L HN 0.712 nan 8.230 nan 0.000 0.465 340 S N 0.598 116.342 115.700 0.073 0.000 2.634 340 S HA 0.135 4.604 4.470 -0.001 0.000 0.261 340 S C 1.055 175.709 174.600 0.089 0.000 1.271 340 S CA -0.457 57.797 58.200 0.089 0.000 0.985 340 S CB 1.209 64.489 63.200 0.135 0.000 0.968 340 S HN 0.638 nan 8.310 nan 0.000 0.568 341 T N 0.709 115.320 114.554 0.095 0.000 2.746 341 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 341 T C 1.247 176.009 174.700 0.103 0.000 1.039 341 T CA 1.691 63.838 62.100 0.078 0.000 1.142 341 T CB -0.650 68.263 68.868 0.075 0.000 0.866 341 T HN 0.587 nan 8.240 nan 0.000 0.444 342 F N 2.080 122.053 119.950 0.038 0.000 2.126 342 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 342 F C 2.355 178.187 175.800 0.053 0.000 1.096 342 F CA 1.371 59.404 58.000 0.055 0.000 1.255 342 F CB -0.868 38.169 39.000 0.061 0.000 0.997 342 F HN 0.159 nan 8.300 nan 0.000 0.479 343 G N 0.646 109.459 108.800 0.021 0.000 2.418 343 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 343 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 343 G C 1.810 176.646 174.900 -0.106 0.000 1.158 343 G CA 1.014 46.074 45.100 -0.065 0.000 0.771 343 G HN 0.439 nan 8.290 nan 0.000 0.545 344 L N 0.034 121.227 121.223 -0.049 0.000 2.042 344 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 344 L C 3.081 179.908 176.870 -0.072 0.000 1.076 344 L CA 0.809 55.624 54.840 -0.040 0.000 0.749 344 L CB -0.297 41.752 42.059 -0.016 0.000 0.893 344 L HN 0.165 nan 8.230 nan 0.000 0.432 345 M N -1.315 118.217 119.600 -0.112 0.000 2.175 345 M HA -0.199 4.280 4.480 -0.001 0.000 0.264 345 M C 2.442 178.647 176.300 -0.158 0.000 1.063 345 M CA 1.414 56.642 55.300 -0.120 0.000 1.119 345 M CB -1.526 31.005 32.600 -0.114 0.000 1.377 345 M HN 0.376 nan 8.290 nan 0.000 0.415 346 C N 0.086 119.216 119.300 -0.282 0.000 2.440 346 C HA -0.128 4.331 4.460 -0.001 0.000 0.278 346 C C 2.778 177.710 174.990 -0.097 0.000 1.295 346 C CA 0.773 59.649 59.018 -0.237 0.000 1.738 346 C CB -0.787 26.737 27.740 -0.360 0.000 1.987 346 C HN 0.467 nan 8.230 nan 0.000 0.492 347 K N 1.478 121.831 120.400 -0.079 0.000 2.057 347 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 347 K C 2.057 178.654 176.600 -0.005 0.000 1.049 347 K CA 1.580 57.853 56.287 -0.023 0.000 0.931 347 K CB -0.382 32.117 32.500 -0.001 0.000 0.714 347 K HN 0.679 nan 8.250 nan 0.000 0.440 348 M N -1.917 117.676 119.600 -0.013 0.000 2.296 348 M HA 0.059 4.538 4.480 -0.001 0.000 0.265 348 M C 2.013 178.327 176.300 0.023 0.000 1.064 348 M CA 1.823 57.125 55.300 0.003 0.000 1.109 348 M CB -0.234 32.361 32.600 -0.008 0.000 1.396 348 M HN 0.007 nan 8.290 nan 0.000 0.430 349 A N 0.872 123.703 122.820 0.018 0.000 1.930 349 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 349 A C 1.780 179.415 177.584 0.084 0.000 1.175 349 A CA 2.096 54.165 52.037 0.053 0.000 0.627 349 A CB -0.917 18.111 19.000 0.047 0.000 0.815 349 A HN 0.635 nan 8.150 nan 0.000 0.443 350 D N -0.993 119.450 120.400 0.072 0.000 2.097 350 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 350 D C 2.096 178.530 176.300 0.225 0.000 0.984 350 D CA 1.389 55.460 54.000 0.119 0.000 0.826 350 D CB -0.075 40.788 40.800 0.105 0.000 0.973 350 D HN 0.309 nan 8.370 nan 0.000 0.460 351 Q N -0.308 119.571 119.800 0.131 0.000 2.084 351 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 351 Q C 2.331 178.416 176.000 0.143 0.000 0.978 351 Q CA 1.526 57.385 55.803 0.094 0.000 0.844 351 Q CB -0.714 27.998 28.738 -0.042 0.000 0.898 351 Q HN 0.372 nan 8.270 nan 0.000 0.426 352 T N 1.963 116.584 114.554 0.111 0.000 2.788 352 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 352 T C 1.976 176.754 174.700 0.131 0.000 1.044 352 T CA 0.570 62.737 62.100 0.111 0.000 1.139 352 T CB -0.177 68.751 68.868 0.099 0.000 0.867 352 T HN 0.167 nan 8.240 nan 0.000 0.454 353 L N -0.385 120.918 121.223 0.133 0.000 2.046 353 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 353 L C 2.253 179.149 176.870 0.043 0.000 1.077 353 L CA 1.514 56.406 54.840 0.086 0.000 0.747 353 L CB -0.400 41.678 42.059 0.032 0.000 0.896 353 L HN 0.244 nan 8.230 nan 0.000 0.432 354 F N -0.680 119.277 119.950 0.012 0.000 2.126 354 F HA -0.305 4.221 4.527 -0.002 0.000 0.299 354 F C 3.011 178.828 175.800 0.028 0.000 1.096 354 F CA 1.933 59.933 58.000 -0.000 0.000 1.255 354 F CB -0.513 38.463 39.000 -0.039 0.000 0.997 354 F HN 0.054 nan 8.300 nan 0.000 0.479 355 S N 0.177 116.015 115.700 0.229 0.000 2.382 355 S HA -0.167 4.302 4.470 -0.001 0.000 0.228 355 S C 2.115 176.823 174.600 0.180 0.000 1.027 355 S CA 1.305 59.608 58.200 0.172 0.000 0.991 355 S CB -0.488 62.791 63.200 0.132 0.000 0.823 355 S HN 0.318 nan 8.310 nan 0.000 0.469 356 I N 0.902 121.565 120.570 0.156 0.000 2.226 356 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 356 I C 2.220 178.465 176.117 0.212 0.000 1.100 356 I CA 0.951 62.364 61.300 0.188 0.000 1.374 356 I CB -0.359 37.713 38.000 0.121 0.000 1.057 356 I HN 0.201 nan 8.210 nan 0.000 0.413 357 V N 0.701 120.668 119.914 0.088 0.000 2.407 357 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 357 V C 2.500 178.604 176.094 0.017 0.000 1.055 357 V CA 1.988 64.291 62.300 0.006 0.000 1.049 357 V CB -0.594 31.190 31.823 -0.065 0.000 0.662 357 V HN 0.416 nan 8.190 nan 0.000 0.455 358 E N -0.287 119.966 120.200 0.088 0.000 2.072 358 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 358 E C 1.862 178.500 176.600 0.064 0.000 0.985 358 E CA 1.748 58.198 56.400 0.083 0.000 0.801 358 E CB -0.513 29.260 29.700 0.121 0.000 0.750 358 E HN 0.666 nan 8.360 nan 0.000 0.452 359 W N 1.209 122.485 121.300 -0.040 0.000 2.333 359 W HA -0.189 4.470 4.660 -0.002 0.000 0.316 359 W C 2.152 178.591 176.519 -0.134 0.000 1.215 359 W CA 2.935 60.243 57.345 -0.062 0.000 1.278 359 W CB -0.908 28.509 29.460 -0.071 0.000 1.154 359 W HN 0.108 nan 8.180 nan 0.000 0.486 360 A N 1.155 123.536 122.820 -0.731 0.000 1.858 360 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 360 A C 2.253 179.394 177.584 -0.738 0.000 1.190 360 A CA 2.027 53.249 52.037 -1.358 0.000 0.617 360 A CB -1.241 16.985 19.000 -1.290 0.000 0.827 360 A HN 0.427 nan 8.150 nan 0.000 0.443 361 R N -0.176 120.154 120.500 -0.284 0.000 2.154 361 R HA -0.132 4.207 4.340 -0.001 0.000 0.248 361 R C 1.556 177.868 176.300 0.020 0.000 1.155 361 R CA 1.909 58.035 56.100 0.043 0.000 0.979 361 R CB -0.251 30.075 30.300 0.043 0.000 0.869 361 R HN 0.489 nan 8.270 nan 0.000 0.452 362 S N -0.222 115.424 115.700 -0.090 0.000 2.535 362 S HA 0.121 4.590 4.470 -0.001 0.000 0.214 362 S C 0.250 174.794 174.600 -0.094 0.000 0.980 362 S CA -0.303 57.862 58.200 -0.059 0.000 0.907 362 S CB 0.655 63.836 63.200 -0.033 0.000 0.790 362 S HN 0.168 nan 8.310 nan 0.000 0.510 363 S N 1.800 117.375 115.700 -0.209 0.000 2.572 363 S HA 0.275 4.744 4.470 -0.001 0.000 0.279 363 S C 0.232 174.820 174.600 -0.021 0.000 1.341 363 S CA -0.393 57.709 58.200 -0.163 0.000 1.043 363 S CB 0.437 63.390 63.200 -0.411 0.000 0.887 363 S HN 0.464 nan 8.310 nan 0.000 0.516 364 I N 3.103 123.600 120.570 -0.121 0.000 2.872 364 I HA -0.010 4.159 4.170 -0.001 0.000 0.291 364 I C 0.206 176.163 176.117 -0.266 0.000 1.216 364 I CA 0.448 61.519 61.300 -0.382 0.000 1.424 364 I CB -0.123 37.380 38.000 -0.828 0.000 1.351 364 I HN 0.824 nan 8.210 nan 0.000 0.592 365 F N 4.381 124.415 119.950 0.140 0.000 2.542 365 F HA -0.398 4.129 4.527 -0.002 0.000 0.713 365 F C 1.127 177.116 175.800 0.314 0.000 0.486 365 F CA 1.700 59.800 58.000 0.167 0.000 0.763 365 F CB -2.285 36.758 39.000 0.072 0.000 1.628 365 F HN 0.528 nan 8.300 nan 0.000 0.270 366 F N 2.536 122.799 119.950 0.522 0.000 2.126 366 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 366 F C 2.659 178.516 175.800 0.096 0.000 1.096 366 F CA 2.557 60.736 58.000 0.298 0.000 1.255 366 F CB -0.336 38.691 39.000 0.045 0.000 0.997 366 F HN 0.193 nan 8.300 nan 0.000 0.479 367 R N -0.125 120.501 120.500 0.210 0.000 2.293 367 R HA -0.095 4.244 4.340 -0.001 0.000 0.219 367 R C 1.126 177.431 176.300 0.009 0.000 1.091 367 R CA 1.326 57.472 56.100 0.076 0.000 1.004 367 R CB -0.687 29.653 30.300 0.067 0.000 0.865 367 R HN 0.278 nan 8.270 nan 0.000 0.469 368 E N 1.150 121.373 120.200 0.037 0.000 2.385 368 E HA 0.124 4.473 4.350 -0.001 0.000 0.194 368 E C 0.657 177.240 176.600 -0.028 0.000 1.013 368 E CA 0.140 56.556 56.400 0.027 0.000 0.866 368 E CB 0.112 29.865 29.700 0.088 0.000 0.832 368 E HN 0.362 nan 8.360 nan 0.000 0.500 369 L N 1.635 122.790 121.223 -0.112 0.000 2.417 369 L HA 0.108 4.447 4.340 -0.001 0.000 0.268 369 L C 0.849 177.619 176.870 -0.166 0.000 1.158 369 L CA -0.114 54.624 54.840 -0.170 0.000 0.819 369 L CB 0.522 42.373 42.059 -0.347 0.000 1.112 369 L HN -0.261 nan 8.230 nan 0.000 0.458 370 K N 0.937 121.268 120.400 -0.115 0.000 2.319 370 K HA 0.056 4.375 4.320 -0.001 0.000 0.265 370 K C 1.062 177.592 176.600 -0.117 0.000 1.000 370 K CA -0.516 55.718 56.287 -0.088 0.000 0.943 370 K CB 1.082 33.550 32.500 -0.054 0.000 0.950 370 K HN 0.340 nan 8.250 nan 0.000 0.485 371 V N 2.026 121.889 119.914 -0.084 0.000 2.278 371 V HA -0.309 3.810 4.120 -0.001 0.000 0.251 371 V C 1.364 177.415 176.094 -0.072 0.000 1.062 371 V CA 2.023 64.277 62.300 -0.075 0.000 1.038 371 V CB -0.467 31.332 31.823 -0.040 0.000 0.646 371 V HN 0.745 nan 8.190 nan 0.000 0.447 372 D N -0.383 119.984 120.400 -0.055 0.000 2.178 372 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 372 D C 1.886 178.154 176.300 -0.053 0.000 0.980 372 D CA 1.210 55.185 54.000 -0.042 0.000 0.842 372 D CB -0.305 40.478 40.800 -0.028 0.000 0.948 372 D HN 0.442 nan 8.370 nan 0.000 0.472 373 D N 0.137 120.486 120.400 -0.085 0.000 2.162 373 D HA -0.055 4.584 4.640 -0.001 0.000 0.203 373 D C 2.081 178.283 176.300 -0.164 0.000 0.967 373 D CA 0.582 54.521 54.000 -0.103 0.000 0.840 373 D CB -0.091 40.638 40.800 -0.118 0.000 0.972 373 D HN 0.282 nan 8.370 nan 0.000 0.482 374 Q N -0.426 119.219 119.800 -0.258 0.000 2.084 374 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 374 Q C 2.116 178.128 176.000 0.020 0.000 0.978 374 Q CA 0.849 56.476 55.803 -0.294 0.000 0.844 374 Q CB -0.030 28.504 28.738 -0.341 0.000 0.898 374 Q HN 0.268 nan 8.270 nan 0.000 0.426 375 M N 0.843 120.436 119.600 -0.010 0.000 2.065 375 M HA -0.183 4.296 4.480 -0.001 0.000 0.259 375 M C 1.959 178.275 176.300 0.027 0.000 1.069 375 M CA 1.731 57.040 55.300 0.015 0.000 1.110 375 M CB -0.771 31.825 32.600 -0.007 0.000 1.328 375 M HN 0.117 nan 8.290 nan 0.000 0.405 376 K N 0.183 120.589 120.400 0.011 0.000 2.063 376 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 376 K C 2.068 178.694 176.600 0.044 0.000 1.048 376 K CA 1.159 57.461 56.287 0.024 0.000 0.928 376 K CB -0.320 32.189 32.500 0.015 0.000 0.713 376 K HN 0.292 nan 8.250 nan 0.000 0.442 377 L N 0.643 121.890 121.223 0.038 0.000 2.027 377 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 377 L C 2.354 179.273 176.870 0.081 0.000 1.074 377 L CA 1.056 55.923 54.840 0.046 0.000 0.745 377 L CB -0.380 41.693 42.059 0.023 0.000 0.898 377 L HN 0.175 nan 8.230 nan 0.000 0.433 378 L N -0.792 120.502 121.223 0.118 0.000 2.093 378 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 378 L C 2.669 179.644 176.870 0.176 0.000 1.085 378 L CA 1.118 56.027 54.840 0.115 0.000 0.755 378 L CB -0.406 41.709 42.059 0.094 0.000 0.904 378 L HN 0.342 nan 8.230 nan 0.000 0.435 379 Q N -0.511 119.370 119.800 0.135 0.000 2.224 379 Q HA -0.200 4.139 4.340 -0.001 0.000 0.203 379 Q C 1.914 178.081 176.000 0.278 0.000 0.970 379 Q CA 1.256 57.163 55.803 0.174 0.000 0.865 379 Q CB -0.203 28.578 28.738 0.073 0.000 0.922 379 Q HN 0.545 nan 8.270 nan 0.000 0.445 380 N N 0.393 119.194 118.700 0.168 0.000 2.300 380 N HA -0.097 4.642 4.740 -0.001 0.000 0.179 380 N C 1.566 177.115 175.510 0.066 0.000 1.016 380 N CA 1.436 54.553 53.050 0.113 0.000 0.876 380 N CB 0.244 38.773 38.487 0.069 0.000 0.979 380 N HN 0.391 nan 8.380 nan 0.000 0.432 381 C N 0.259 119.603 119.300 0.074 0.000 3.243 381 C HA 0.391 4.850 4.460 -0.001 0.000 0.286 381 C C 2.511 177.476 174.990 -0.043 0.000 1.373 381 C CA -0.980 58.027 59.018 -0.019 0.000 1.749 381 C CB -1.806 25.932 27.740 -0.003 0.000 2.313 381 C HN 0.586 nan 8.230 nan 0.000 0.644 382 W N 3.444 124.732 121.300 -0.019 0.000 2.318 382 W HA -0.176 4.483 4.660 -0.002 0.000 0.313 382 W C 1.939 178.452 176.519 -0.011 0.000 1.221 382 W CA 2.077 59.409 57.345 -0.022 0.000 1.266 382 W CB -1.802 27.640 29.460 -0.031 0.000 1.150 382 W HN 0.566 nan 8.180 nan 0.000 0.496 383 S N 0.591 115.551 115.700 -1.233 0.000 2.406 383 S HA -0.172 4.297 4.470 -0.001 0.000 0.228 383 S C 1.618 175.948 174.600 -0.450 0.000 1.020 383 S CA 1.292 58.844 58.200 -1.081 0.000 0.965 383 S CB -0.750 61.576 63.200 -1.456 0.000 0.798 383 S HN 0.416 nan 8.310 nan 0.000 0.488 384 E N 1.365 121.357 120.200 -0.346 0.000 2.077 384 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 384 E C 2.022 178.566 176.600 -0.094 0.000 0.989 384 E CA 1.276 57.572 56.400 -0.175 0.000 0.800 384 E CB -0.368 29.254 29.700 -0.130 0.000 0.746 384 E HN 0.518 nan 8.360 nan 0.000 0.452 385 L N 0.563 121.738 121.223 -0.079 0.000 2.093 385 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 385 L C 2.440 179.314 176.870 0.007 0.000 1.085 385 L CA 0.620 55.436 54.840 -0.039 0.000 0.755 385 L CB -0.258 41.785 42.059 -0.026 0.000 0.904 385 L HN 0.175 nan 8.230 nan 0.000 0.435 386 L N -0.561 120.666 121.223 0.005 0.000 2.046 386 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 386 L C 2.531 179.445 176.870 0.074 0.000 1.077 386 L CA 0.940 55.812 54.840 0.053 0.000 0.747 386 L CB -0.265 41.824 42.059 0.051 0.000 0.896 386 L HN 0.234 nan 8.230 nan 0.000 0.432 387 I N -0.577 120.007 120.570 0.024 0.000 2.202 387 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 387 I C 2.480 178.686 176.117 0.148 0.000 1.091 387 I CA 1.259 62.601 61.300 0.071 0.000 1.368 387 I CB -0.978 37.021 38.000 -0.002 0.000 1.058 387 I HN 0.252 nan 8.210 nan 0.000 0.410 388 L N 1.373 122.668 121.223 0.119 0.000 2.083 388 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 388 L C 2.080 179.145 176.870 0.325 0.000 1.083 388 L CA 2.050 57.011 54.840 0.202 0.000 0.752 388 L CB -0.949 41.199 42.059 0.149 0.000 0.899 388 L HN 0.243 nan 8.230 nan 0.000 0.433 389 D N -1.866 118.694 120.400 0.267 0.000 2.097 389 D HA -0.311 4.328 4.640 -0.001 0.000 0.195 389 D C 2.214 178.659 176.300 0.242 0.000 0.989 389 D CA 1.605 55.778 54.000 0.288 0.000 0.827 389 D CB -0.061 40.854 40.800 0.191 0.000 0.966 389 D HN 0.643 nan 8.370 nan 0.000 0.456 390 H N -0.234 118.916 119.070 0.134 0.000 2.321 390 H HA -0.034 4.521 4.556 -0.001 0.000 0.300 390 H C 2.032 177.430 175.328 0.117 0.000 1.087 390 H CA 1.922 58.036 56.048 0.110 0.000 1.319 390 H CB -0.336 29.473 29.762 0.078 0.000 1.379 390 H HN 0.236 nan 8.280 nan 0.000 0.501 391 I N -0.505 120.101 120.570 0.060 0.000 2.226 391 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 391 I C 2.095 178.230 176.117 0.029 0.000 1.100 391 I CA 1.591 62.893 61.300 0.004 0.000 1.374 391 I CB -0.450 37.615 38.000 0.108 0.000 1.057 391 I HN 0.343 nan 8.210 nan 0.000 0.413 392 Y N 1.583 121.867 120.300 -0.026 0.000 2.224 392 Y HA -0.283 4.266 4.550 -0.002 0.000 0.289 392 Y C 2.824 178.599 175.900 -0.208 0.000 1.146 392 Y CA 1.506 59.518 58.100 -0.147 0.000 1.182 392 Y CB -0.099 37.985 38.460 -0.626 0.000 0.983 392 Y HN -0.026 nan 8.280 nan 0.000 0.524 393 R N -0.010 120.370 120.500 -0.200 0.000 2.105 393 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 393 R C 2.084 178.273 176.300 -0.185 0.000 1.135 393 R CA 1.790 57.803 56.100 -0.144 0.000 0.967 393 R CB -0.095 30.248 30.300 0.072 0.000 0.861 393 R HN 0.362 nan 8.270 nan 0.000 0.442 394 Q N -0.036 119.643 119.800 -0.202 0.000 2.124 394 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 394 Q C 2.226 178.114 176.000 -0.188 0.000 0.977 394 Q CA 1.319 57.029 55.803 -0.155 0.000 0.850 394 Q CB -0.303 28.346 28.738 -0.148 0.000 0.901 394 Q HN 0.265 nan 8.270 nan 0.000 0.429 395 V N 0.207 119.986 119.914 -0.224 0.000 2.307 395 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 395 V C 2.383 178.257 176.094 -0.366 0.000 1.045 395 V CA 1.405 63.575 62.300 -0.216 0.000 1.024 395 V CB -0.500 31.267 31.823 -0.093 0.000 0.651 395 V HN 0.093 nan 8.190 nan 0.000 0.449 396 V N -0.747 118.790 119.914 -0.629 0.000 2.535 396 V HA -0.101 4.019 4.120 -0.001 0.000 0.246 396 V C 2.068 177.643 176.094 -0.865 0.000 1.045 396 V CA 1.661 63.478 62.300 -0.804 0.000 1.058 396 V CB -0.613 30.515 31.823 -1.159 0.000 0.689 396 V HN 0.632 nan 8.190 nan 0.000 0.461 397 H N -0.789 117.957 119.070 -0.540 0.000 2.855 397 H HA 0.312 4.867 4.556 -0.001 0.000 0.259 397 H C 1.389 176.273 175.328 -0.740 0.000 0.972 397 H CA 0.619 56.190 56.048 -0.795 0.000 1.213 397 H CB 0.322 29.222 29.762 -1.437 0.000 1.451 397 H HN 0.456 nan 8.280 nan 0.000 0.484 398 G N 1.718 110.313 108.800 -0.343 0.000 2.651 398 G HA2 0.359 4.318 3.960 -0.001 0.000 0.260 398 G HA3 0.359 4.318 3.960 -0.001 0.000 0.260 398 G C -0.141 174.713 174.900 -0.077 0.000 1.216 398 G CA -0.424 44.609 45.100 -0.111 0.000 0.913 398 G HN 0.303 nan 8.290 nan 0.000 0.535 399 K N -0.604 119.804 120.400 0.013 0.000 2.512 399 K HA 0.462 4.781 4.320 -0.001 0.000 0.263 399 K C -0.600 176.023 176.600 0.037 0.000 0.966 399 K CA -0.972 55.319 56.287 0.007 0.000 0.851 399 K CB 2.078 34.588 32.500 0.017 0.000 1.395 399 K HN 0.380 nan 8.250 nan 0.000 0.440 400 E N 0.952 121.155 120.200 0.005 0.000 2.480 400 E HA 0.027 4.376 4.350 -0.001 0.000 0.258 400 E C 0.487 177.095 176.600 0.012 0.000 0.984 400 E CA 1.963 58.355 56.400 -0.014 0.000 0.930 400 E CB 0.244 29.924 29.700 -0.033 0.000 0.936 400 E HN 0.886 nan 8.360 nan 0.000 0.466 401 G N 3.258 112.054 108.800 -0.007 0.000 2.176 401 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.232 401 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.232 401 G C -0.047 175.047 174.900 0.322 0.000 0.986 401 G CA 0.230 45.371 45.100 0.069 0.000 0.643 401 G HN 0.632 nan 8.290 nan 0.000 0.522 402 S N -0.708 115.221 115.700 0.381 0.000 2.588 402 S HA 0.758 5.227 4.470 -0.001 0.000 0.275 402 S C -0.515 174.282 174.600 0.329 0.000 1.130 402 S CA -0.701 57.705 58.200 0.344 0.000 0.855 402 S CB 2.088 65.400 63.200 0.186 0.000 1.116 402 S HN 0.477 nan 8.310 nan 0.000 0.472 403 I N 1.964 122.578 120.570 0.074 0.000 2.354 403 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 403 I C -1.176 175.019 176.117 0.130 0.000 0.989 403 I CA -0.427 60.905 61.300 0.053 0.000 1.188 403 I CB 0.910 38.815 38.000 -0.159 0.000 1.342 403 I HN 0.512 nan 8.210 nan 0.000 0.457 404 F N 7.415 127.379 119.950 0.023 0.000 2.371 404 F HA 0.496 5.022 4.527 -0.001 0.000 0.363 404 F C -0.224 175.589 175.800 0.023 0.000 1.122 404 F CA -0.428 57.577 58.000 0.009 0.000 1.129 404 F CB 0.590 39.592 39.000 0.003 0.000 1.173 404 F HN 0.234 nan 8.300 nan 0.000 0.489 405 L N 6.054 127.079 121.223 -0.330 0.000 2.456 405 L HA 0.213 4.552 4.340 -0.001 0.000 0.257 405 L C 1.421 178.144 176.870 -0.245 0.000 1.162 405 L CA -0.525 54.204 54.840 -0.185 0.000 0.808 405 L CB 0.940 42.891 42.059 -0.181 0.000 1.136 405 L HN 0.503 nan 8.230 nan 0.000 0.466 406 V N 0.756 120.632 119.914 -0.063 0.000 2.867 406 V HA -0.214 3.906 4.120 -0.001 0.000 0.260 406 V C 2.143 178.179 176.094 -0.098 0.000 1.099 406 V CA 2.364 64.647 62.300 -0.028 0.000 1.122 406 V CB -0.477 31.365 31.823 0.031 0.000 0.708 406 V HN 1.087 nan 8.190 nan 0.000 0.490 407 T N -3.135 111.322 114.554 -0.161 0.000 3.088 407 T HA 0.272 4.621 4.350 -0.001 0.000 0.259 407 T C 1.618 176.176 174.700 -0.237 0.000 1.122 407 T CA 0.904 62.914 62.100 -0.151 0.000 1.095 407 T CB 0.354 69.147 68.868 -0.124 0.000 0.930 407 T HN 1.247 nan 8.240 nan 0.000 0.508 408 G N 0.747 109.251 108.800 -0.495 0.000 2.176 408 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.232 408 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.232 408 G C -0.142 174.297 174.900 -0.768 0.000 0.986 408 G CA -0.182 44.496 45.100 -0.703 0.000 0.643 408 G HN 0.644 nan 8.290 nan 0.000 0.522 409 Q N 0.110 119.573 119.800 -0.562 0.000 2.293 409 Q HA 0.554 4.893 4.340 -0.001 0.000 0.251 409 Q C 0.093 175.865 176.000 -0.379 0.000 0.930 409 Q CA 0.064 55.660 55.803 -0.345 0.000 0.893 409 Q CB 1.088 29.703 28.738 -0.204 0.000 1.215 409 Q HN 0.462 nan 8.270 nan 0.000 0.425 410 Q N 1.440 121.138 119.800 -0.170 0.000 2.337 410 Q HA 0.537 4.876 4.340 -0.001 0.000 0.266 410 Q C -1.681 174.302 176.000 -0.029 0.000 1.023 410 Q CA -0.606 55.169 55.803 -0.048 0.000 0.829 410 Q CB 1.648 30.443 28.738 0.095 0.000 1.306 410 Q HN 0.442 nan 8.270 nan 0.000 0.449 411 V N 3.834 123.731 119.914 -0.029 0.000 2.483 411 V HA 0.183 4.302 4.120 -0.001 0.000 0.297 411 V C -0.363 175.704 176.094 -0.046 0.000 1.027 411 V CA -0.922 61.350 62.300 -0.046 0.000 0.855 411 V CB 1.685 33.459 31.823 -0.081 0.000 0.995 411 V HN 0.852 nan 8.190 nan 0.000 0.424 412 D N 2.364 122.765 120.400 0.001 0.000 2.443 412 D HA 0.013 4.652 4.640 -0.001 0.000 0.239 412 D C 0.455 176.773 176.300 0.029 0.000 1.136 412 D CA 0.381 54.415 54.000 0.056 0.000 0.879 412 D CB 1.002 41.840 40.800 0.063 0.000 1.195 412 D HN 0.534 nan 8.370 nan 0.000 0.443 413 Y N 1.268 121.583 120.300 0.026 0.000 2.293 413 Y HA -0.238 4.311 4.550 -0.001 0.000 0.291 413 Y C 2.725 178.634 175.900 0.014 0.000 1.137 413 Y CA 1.453 59.565 58.100 0.020 0.000 1.202 413 Y CB -0.270 38.200 38.460 0.017 0.000 0.990 413 Y HN 0.478 nan 8.280 nan 0.000 0.537 414 S N 0.087 115.884 115.700 0.161 0.000 2.374 414 S HA -0.255 4.214 4.470 -0.001 0.000 0.227 414 S C 1.951 176.586 174.600 0.059 0.000 1.037 414 S CA 1.709 59.964 58.200 0.093 0.000 1.024 414 S CB -1.071 62.170 63.200 0.068 0.000 0.861 414 S HN 0.496 nan 8.310 nan 0.000 0.456 415 I N 1.507 122.102 120.570 0.042 0.000 2.179 415 I HA -0.155 4.014 4.170 -0.001 0.000 0.242 415 I C 2.299 178.424 176.117 0.013 0.000 1.088 415 I CA 1.160 62.472 61.300 0.020 0.000 1.357 415 I CB -0.491 37.513 38.000 0.006 0.000 1.051 415 I HN 0.290 nan 8.210 nan 0.000 0.409 416 I N 1.291 121.860 120.570 -0.002 0.000 2.226 416 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 416 I C 2.827 178.954 176.117 0.018 0.000 1.100 416 I CA 1.658 62.950 61.300 -0.012 0.000 1.374 416 I CB -1.838 36.120 38.000 -0.070 0.000 1.057 416 I HN 0.170 nan 8.210 nan 0.000 0.413 417 A N 0.787 123.634 122.820 0.044 0.000 2.070 417 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 417 A C 2.361 179.963 177.584 0.031 0.000 1.159 417 A CA 1.959 54.023 52.037 0.045 0.000 0.656 417 A CB -0.526 18.511 19.000 0.061 0.000 0.800 417 A HN 0.589 nan 8.150 nan 0.000 0.453 418 S N -2.323 113.394 115.700 0.028 0.000 2.512 418 S HA 0.146 4.616 4.470 -0.001 0.000 0.216 418 S C 1.103 175.716 174.600 0.021 0.000 1.006 418 S CA 0.113 58.328 58.200 0.023 0.000 0.915 418 S CB 0.065 63.279 63.200 0.023 0.000 0.824 418 S HN 0.593 nan 8.310 nan 0.000 0.497 419 Q N 0.792 120.605 119.800 0.022 0.000 2.135 419 Q HA 0.606 4.945 4.340 -0.001 0.000 0.222 419 Q C -0.177 175.841 176.000 0.029 0.000 0.808 419 Q CA -0.157 55.660 55.803 0.023 0.000 1.049 419 Q CB 1.415 30.165 28.738 0.021 0.000 1.168 419 Q HN 0.609 nan 8.270 nan 0.000 0.483 420 A N -0.184 122.653 122.820 0.028 0.000 2.515 420 A HA 0.813 5.132 4.320 -0.001 0.000 0.296 420 A C 0.081 177.687 177.584 0.037 0.000 1.094 420 A CA -0.402 51.656 52.037 0.035 0.000 0.718 420 A CB 1.101 20.113 19.000 0.021 0.000 1.307 420 A HN 0.207 nan 8.150 nan 0.000 0.408 421 G N -0.787 108.046 108.800 0.055 0.000 2.653 421 G HA2 0.502 4.461 3.960 -0.001 0.000 0.265 421 G HA3 0.502 4.461 3.960 -0.001 0.000 0.265 421 G C 1.101 176.028 174.900 0.046 0.000 1.237 421 G CA 0.331 45.467 45.100 0.060 0.000 0.946 421 G HN 1.556 nan 8.290 nan 0.000 0.522 422 A N -0.895 121.956 122.820 0.052 0.000 1.898 422 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 422 A C 2.593 180.201 177.584 0.040 0.000 1.181 422 A CA 2.683 54.745 52.037 0.041 0.000 0.620 422 A CB -1.180 17.848 19.000 0.046 0.000 0.819 422 A HN 0.987 nan 8.150 nan 0.000 0.442 423 T N -1.735 112.865 114.554 0.075 0.000 2.788 423 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 423 T C 1.742 176.417 174.700 -0.042 0.000 1.044 423 T CA 1.546 63.691 62.100 0.076 0.000 1.139 423 T CB -0.415 68.570 68.868 0.196 0.000 0.867 423 T HN 0.201 nan 8.240 nan 0.000 0.454 424 L N 1.678 122.838 121.223 -0.105 0.000 2.072 424 L HA 0.187 4.526 4.340 -0.001 0.000 0.205 424 L C 2.203 178.990 176.870 -0.137 0.000 1.079 424 L CA 1.495 56.167 54.840 -0.279 0.000 0.752 424 L CB -0.970 40.934 42.059 -0.259 0.000 0.906 424 L HN 0.143 nan 8.230 nan 0.000 0.436 425 N N 0.083 118.749 118.700 -0.057 0.000 2.166 425 N HA -0.210 4.529 4.740 -0.001 0.000 0.186 425 N C 1.659 177.147 175.510 -0.038 0.000 1.019 425 N CA 1.182 54.217 53.050 -0.025 0.000 0.856 425 N CB -0.473 38.013 38.487 -0.002 0.000 0.993 425 N HN 0.474 nan 8.380 nan 0.000 0.426 426 N N 1.342 120.016 118.700 -0.043 0.000 2.188 426 N HA -0.064 4.676 4.740 -0.001 0.000 0.184 426 N C 1.853 177.340 175.510 -0.038 0.000 1.018 426 N CA 0.528 53.537 53.050 -0.068 0.000 0.858 426 N CB -0.027 38.461 38.487 0.002 0.000 0.989 426 N HN 0.239 nan 8.380 nan 0.000 0.426 427 L N 0.298 121.514 121.223 -0.011 0.000 2.027 427 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 427 L C 2.534 179.420 176.870 0.027 0.000 1.074 427 L CA 0.861 55.710 54.840 0.015 0.000 0.745 427 L CB -0.347 41.643 42.059 -0.114 0.000 0.898 427 L HN 0.152 nan 8.230 nan 0.000 0.433 428 M N -0.679 118.921 119.600 -0.001 0.000 2.108 428 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 428 M C 2.517 178.894 176.300 0.127 0.000 1.066 428 M CA 1.525 56.876 55.300 0.085 0.000 1.107 428 M CB -1.281 31.374 32.600 0.091 0.000 1.356 428 M HN 0.157 nan 8.290 nan 0.000 0.406 429 S N -0.404 115.307 115.700 0.017 0.000 2.353 429 S HA -0.166 4.303 4.470 -0.001 0.000 0.222 429 S C 1.790 176.350 174.600 -0.067 0.000 1.035 429 S CA 1.115 59.275 58.200 -0.068 0.000 1.025 429 S CB -0.518 62.561 63.200 -0.203 0.000 0.902 429 S HN 0.466 nan 8.310 nan 0.000 0.440 430 H N 1.360 120.443 119.070 0.020 0.000 2.352 430 H HA 0.014 4.569 4.556 -0.002 0.000 0.299 430 H C 2.496 177.838 175.328 0.023 0.000 1.097 430 H CA 1.354 57.407 56.048 0.009 0.000 1.311 430 H CB -0.834 28.926 29.762 -0.003 0.000 1.377 430 H HN 0.430 nan 8.280 nan 0.000 0.504 431 A N 0.956 123.880 122.820 0.173 0.000 1.883 431 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 431 A C 2.432 180.100 177.584 0.140 0.000 1.186 431 A CA 1.928 54.063 52.037 0.162 0.000 0.624 431 A CB -0.732 18.387 19.000 0.199 0.000 0.822 431 A HN 0.494 nan 8.150 nan 0.000 0.444 432 Q N -0.376 119.502 119.800 0.130 0.000 2.135 432 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 432 Q C 1.907 177.908 176.000 0.001 0.000 0.981 432 Q CA 1.899 57.733 55.803 0.051 0.000 0.856 432 Q CB -0.164 28.545 28.738 -0.049 0.000 0.902 432 Q HN 0.802 nan 8.270 nan 0.000 0.425 433 E N 0.080 120.288 120.200 0.014 0.000 2.051 433 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 433 E C 2.038 178.638 176.600 0.000 0.000 0.991 433 E CA 1.081 57.484 56.400 0.005 0.000 0.799 433 E CB -0.095 29.628 29.700 0.039 0.000 0.748 433 E HN 0.238 nan 8.360 nan 0.000 0.449 434 L N 0.678 121.911 121.223 0.018 0.000 2.012 434 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 434 L C 2.312 179.162 176.870 -0.032 0.000 1.073 434 L CA 1.353 56.185 54.840 -0.013 0.000 0.748 434 L CB -0.462 41.600 42.059 0.005 0.000 0.891 434 L HN -0.005 nan 8.230 nan 0.000 0.431 435 V N -0.373 119.538 119.914 -0.004 0.000 2.332 435 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 435 V C 2.719 178.794 176.094 -0.032 0.000 1.055 435 V CA 1.623 63.913 62.300 -0.016 0.000 1.038 435 V CB -1.326 30.500 31.823 0.005 0.000 0.651 435 V HN 0.569 nan 8.190 nan 0.000 0.450 436 A N -0.473 122.326 122.820 -0.035 0.000 1.933 436 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 436 A C 2.319 179.879 177.584 -0.041 0.000 1.175 436 A CA 1.924 53.937 52.037 -0.041 0.000 0.628 436 A CB -0.396 18.576 19.000 -0.047 0.000 0.814 436 A HN 0.552 nan 8.150 nan 0.000 0.444 437 K N -0.649 119.721 120.400 -0.050 0.000 2.057 437 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 437 K C 1.744 178.298 176.600 -0.077 0.000 1.050 437 K CA 1.029 57.279 56.287 -0.062 0.000 0.935 437 K CB -0.258 32.197 32.500 -0.075 0.000 0.715 437 K HN 0.298 nan 8.250 nan 0.000 0.439 438 L N 1.050 122.210 121.223 -0.105 0.000 2.093 438 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 438 L C 2.222 179.101 176.870 0.015 0.000 1.085 438 L CA 1.498 56.268 54.840 -0.117 0.000 0.755 438 L CB -0.982 40.948 42.059 -0.215 0.000 0.904 438 L HN 0.173 nan 8.230 nan 0.000 0.435 439 R N -0.681 119.820 120.500 0.002 0.000 2.081 439 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 439 R C 2.445 178.753 176.300 0.012 0.000 1.131 439 R CA 1.502 57.608 56.100 0.010 0.000 0.960 439 R CB -0.237 30.052 30.300 -0.017 0.000 0.856 439 R HN 0.261 nan 8.270 nan 0.000 0.436 440 S N 1.176 116.873 115.700 -0.004 0.000 2.383 440 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 440 S C 1.805 176.411 174.600 0.010 0.000 1.030 440 S CA 1.075 59.274 58.200 -0.001 0.000 1.002 440 S CB -0.123 63.069 63.200 -0.013 0.000 0.829 440 S HN 0.255 nan 8.310 nan 0.000 0.467 441 L N 0.651 121.875 121.223 0.002 0.000 2.554 441 L HA 0.121 4.460 4.340 -0.001 0.000 0.226 441 L C 0.292 177.160 176.870 -0.002 0.000 1.137 441 L CA 0.276 55.111 54.840 -0.007 0.000 0.863 441 L CB -0.594 41.445 42.059 -0.034 0.000 0.985 441 L HN 0.306 nan 8.230 nan 0.000 0.451 442 Q N -0.311 119.523 119.800 0.056 0.000 2.470 442 Q HA -0.231 4.108 4.340 -0.001 0.000 0.294 442 Q C -0.132 175.931 176.000 0.105 0.000 1.356 442 Q CA 0.157 56.017 55.803 0.096 0.000 0.805 442 Q CB -1.927 26.910 28.738 0.164 0.000 1.157 442 Q HN 0.310 nan 8.270 nan 0.000 0.431 443 F N 2.721 122.651 119.950 -0.033 0.000 2.623 443 F HA 0.092 4.619 4.527 -0.001 0.000 0.383 443 F C 0.800 176.667 175.800 0.112 0.000 1.077 443 F CA 0.567 58.575 58.000 0.013 0.000 1.268 443 F CB 0.439 39.476 39.000 0.061 0.000 1.053 443 F HN 0.313 nan 8.300 nan 0.000 0.571 444 D N 3.038 123.352 120.400 -0.142 0.000 2.497 444 D HA 0.173 4.812 4.640 -0.001 0.000 0.243 444 D C 0.631 176.772 176.300 -0.265 0.000 1.039 444 D CA -0.574 53.381 54.000 -0.075 0.000 1.052 444 D CB 0.578 41.476 40.800 0.163 0.000 1.344 444 D HN 0.570 nan 8.370 nan 0.000 0.553 445 Q N -0.754 119.004 119.800 -0.071 0.000 2.135 445 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 445 Q C 1.515 177.415 176.000 -0.167 0.000 0.981 445 Q CA 1.531 57.268 55.803 -0.110 0.000 0.856 445 Q CB 0.085 28.848 28.738 0.041 0.000 0.902 445 Q HN 0.316 nan 8.270 nan 0.000 0.425 446 R N 0.571 120.948 120.500 -0.204 0.000 2.081 446 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 446 R C 1.995 178.080 176.300 -0.357 0.000 1.131 446 R CA 1.849 57.720 56.100 -0.382 0.000 0.960 446 R CB -0.226 29.549 30.300 -0.874 0.000 0.856 446 R HN 0.429 nan 8.270 nan 0.000 0.436 447 E N -0.742 119.290 120.200 -0.279 0.000 2.106 447 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 447 E C 1.563 178.118 176.600 -0.074 0.000 0.984 447 E CA 0.959 57.313 56.400 -0.077 0.000 0.806 447 E CB -0.240 29.528 29.700 0.114 0.000 0.750 447 E HN 0.220 nan 8.360 nan 0.000 0.458 448 F N 1.861 121.425 119.950 -0.642 0.000 2.095 448 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 448 F C 2.194 177.829 175.800 -0.275 0.000 1.104 448 F CA 1.567 59.184 58.000 -0.638 0.000 1.232 448 F CB -0.576 37.610 39.000 -1.357 0.000 0.987 448 F HN -0.073 nan 8.300 nan 0.000 0.475 449 V N -1.644 118.026 119.914 -0.407 0.000 2.490 449 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 449 V C 2.413 178.503 176.094 -0.007 0.000 1.061 449 V CA 1.697 63.820 62.300 -0.295 0.000 1.064 449 V CB -1.983 29.797 31.823 -0.072 0.000 0.670 449 V HN 0.519 nan 8.190 nan 0.000 0.461 450 C N 0.290 119.577 119.300 -0.021 0.000 2.432 450 C HA 0.006 4.465 4.460 -0.001 0.000 0.277 450 C C 2.770 177.836 174.990 0.127 0.000 1.249 450 C CA 1.200 60.263 59.018 0.075 0.000 1.725 450 C CB -1.197 26.578 27.740 0.058 0.000 2.028 450 C HN 0.598 nan 8.230 nan 0.000 0.477 451 L N 0.440 121.708 121.223 0.075 0.000 2.131 451 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 451 L C 2.593 179.476 176.870 0.021 0.000 1.092 451 L CA 1.497 56.384 54.840 0.078 0.000 0.759 451 L CB -0.673 41.469 42.059 0.140 0.000 0.903 451 L HN 0.441 nan 8.230 nan 0.000 0.435 452 K N -0.281 120.048 120.400 -0.119 0.000 2.026 452 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 452 K C 2.016 178.653 176.600 0.062 0.000 1.048 452 K CA 1.482 57.650 56.287 -0.200 0.000 0.929 452 K CB -0.200 31.942 32.500 -0.597 0.000 0.713 452 K HN 0.068 nan 8.250 nan 0.000 0.439 453 F N 1.112 121.161 119.950 0.166 0.000 2.234 453 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 453 F C 1.933 177.907 175.800 0.290 0.000 1.087 453 F CA 0.971 59.163 58.000 0.322 0.000 1.340 453 F CB -0.165 38.980 39.000 0.241 0.000 1.031 453 F HN -0.054 nan 8.300 nan 0.000 0.500 454 L N -1.236 120.173 121.223 0.309 0.000 2.156 454 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 454 L C 2.241 179.210 176.870 0.165 0.000 1.095 454 L CA 0.513 55.480 54.840 0.211 0.000 0.770 454 L CB -0.661 41.479 42.059 0.134 0.000 0.914 454 L HN -0.022 nan 8.230 nan 0.000 0.439 455 V N -0.211 119.775 119.914 0.119 0.000 2.323 455 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 455 V C 2.322 178.458 176.094 0.070 0.000 1.041 455 V CA 1.297 63.634 62.300 0.063 0.000 1.025 455 V CB -0.246 31.584 31.823 0.011 0.000 0.656 455 V HN 0.278 nan 8.190 nan 0.000 0.451 456 L N -0.404 120.872 121.223 0.089 0.000 1.994 456 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 456 L C 1.061 177.902 176.870 -0.047 0.000 1.071 456 L CA 1.851 56.689 54.840 -0.003 0.000 0.745 456 L CB -0.547 41.462 42.059 -0.083 0.000 0.892 456 L HN 0.262 nan 8.230 nan 0.000 0.431 457 F N 0.489 120.498 119.950 0.098 0.000 2.626 457 F HA 0.273 4.799 4.527 -0.001 0.000 0.353 457 F C 0.903 176.732 175.800 0.048 0.000 1.230 457 F CA -0.227 57.827 58.000 0.090 0.000 1.298 457 F CB -0.361 38.698 39.000 0.098 0.000 1.670 457 F HN -0.070 nan 8.300 nan 0.000 0.633 458 S N 1.988 117.765 115.700 0.128 0.000 2.523 458 S HA 0.283 4.752 4.470 -0.001 0.000 0.275 458 S C 1.240 175.921 174.600 0.134 0.000 1.281 458 S CA -0.641 57.625 58.200 0.110 0.000 1.050 458 S CB 0.609 63.856 63.200 0.078 0.000 0.937 458 S HN 0.622 nan 8.310 nan 0.000 0.492 459 L N 3.608 124.913 121.223 0.136 0.000 2.456 459 L HA 0.009 4.348 4.340 -0.001 0.000 0.224 459 L C 1.523 178.565 176.870 0.286 0.000 1.148 459 L CA 0.623 55.604 54.840 0.235 0.000 0.825 459 L CB -0.210 41.960 42.059 0.186 0.000 0.937 459 L HN 0.609 nan 8.230 nan 0.000 0.450 460 D N -0.394 120.106 120.400 0.167 0.000 2.347 460 D HA -0.002 4.637 4.640 -0.001 0.000 0.215 460 D C 0.700 177.065 176.300 0.108 0.000 0.976 460 D CA 0.456 54.524 54.000 0.114 0.000 0.884 460 D CB 0.264 41.104 40.800 0.066 0.000 0.915 460 D HN 0.070 nan 8.370 nan 0.000 0.526 461 V N 1.600 121.605 119.914 0.151 0.000 2.508 461 V HA 0.044 4.163 4.120 -0.001 0.000 0.281 461 V C 0.601 176.761 176.094 0.111 0.000 1.041 461 V CA -0.142 62.231 62.300 0.122 0.000 1.016 461 V CB 1.147 33.044 31.823 0.123 0.000 0.984 461 V HN -0.117 nan 8.190 nan 0.000 0.478 462 K N 3.722 124.146 120.400 0.041 0.000 2.123 462 K HA 0.385 4.704 4.320 -0.001 0.000 0.248 462 K C 0.511 177.107 176.600 -0.007 0.000 0.969 462 K CA -0.594 55.684 56.287 -0.016 0.000 0.882 462 K CB 0.599 33.079 32.500 -0.033 0.000 1.080 462 K HN 0.730 nan 8.250 nan 0.000 0.441 463 N N 0.813 119.490 118.700 -0.038 0.000 2.776 463 N HA -0.206 4.533 4.740 -0.001 0.000 0.250 463 N C -1.009 174.507 175.510 0.009 0.000 1.112 463 N CA 0.693 53.731 53.050 -0.021 0.000 0.733 463 N CB -1.514 36.965 38.487 -0.014 0.000 1.097 463 N HN 0.464 nan 8.380 nan 0.000 0.558 464 L N 0.919 122.169 121.223 0.044 0.000 2.371 464 L HA 0.138 4.477 4.340 -0.001 0.000 0.272 464 L C 1.936 178.852 176.870 0.077 0.000 1.124 464 L CA -0.111 54.779 54.840 0.084 0.000 0.816 464 L CB 0.761 42.931 42.059 0.186 0.000 1.129 464 L HN 0.077 nan 8.230 nan 0.000 0.448 465 E N 1.450 121.680 120.200 0.049 0.000 2.046 465 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 465 E C 0.448 177.091 176.600 0.072 0.000 0.982 465 E CA 0.888 57.314 56.400 0.042 0.000 0.800 465 E CB 0.195 29.905 29.700 0.017 0.000 0.756 465 E HN 0.443 nan 8.360 nan 0.000 0.449 466 N N 0.207 118.954 118.700 0.078 0.000 3.194 466 N HA 0.001 4.741 4.740 -0.001 0.000 0.271 466 N C -0.153 175.441 175.510 0.141 0.000 1.308 466 N CA -0.162 52.942 53.050 0.090 0.000 1.042 466 N CB -0.158 38.359 38.487 0.051 0.000 1.310 466 N HN -0.006 nan 8.380 nan 0.000 0.502 467 F N 1.598 121.564 119.950 0.027 0.000 2.325 467 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 467 F C 2.187 178.014 175.800 0.044 0.000 1.090 467 F CA 1.087 59.111 58.000 0.040 0.000 1.392 467 F CB 0.239 39.255 39.000 0.027 0.000 1.053 467 F HN 0.403 nan 8.300 nan 0.000 0.521 468 Q N 0.674 120.511 119.800 0.062 0.000 2.135 468 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 468 Q C 2.034 177.965 176.000 -0.115 0.000 0.981 468 Q CA 2.007 57.790 55.803 -0.033 0.000 0.856 468 Q CB -0.867 27.880 28.738 0.016 0.000 0.902 468 Q HN 0.486 nan 8.270 nan 0.000 0.425 469 L N -0.660 120.523 121.223 -0.068 0.000 2.083 469 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 469 L C 2.078 178.881 176.870 -0.112 0.000 1.083 469 L CA 1.399 56.190 54.840 -0.081 0.000 0.752 469 L CB -0.644 41.442 42.059 0.043 0.000 0.899 469 L HN 0.161 nan 8.230 nan 0.000 0.433 470 V N -0.295 119.569 119.914 -0.084 0.000 2.343 470 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 470 V C 2.485 178.430 176.094 -0.249 0.000 1.051 470 V CA 1.973 64.230 62.300 -0.071 0.000 1.036 470 V CB -0.568 31.095 31.823 -0.267 0.000 0.654 470 V HN 0.501 nan 8.190 nan 0.000 0.451 471 E N 0.202 120.169 120.200 -0.389 0.000 2.077 471 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 471 E C 2.315 178.804 176.600 -0.184 0.000 0.989 471 E CA 1.248 57.487 56.400 -0.267 0.000 0.800 471 E CB -0.470 29.103 29.700 -0.212 0.000 0.746 471 E HN 0.653 nan 8.360 nan 0.000 0.452 472 G N 0.882 109.557 108.800 -0.209 0.000 2.402 472 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 472 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 472 G C 1.750 176.474 174.900 -0.294 0.000 1.162 472 G CA 0.645 45.607 45.100 -0.230 0.000 0.777 472 G HN 0.112 nan 8.290 nan 0.000 0.539 473 V N 0.431 120.115 119.914 -0.384 0.000 2.295 473 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 473 V C 3.022 178.999 176.094 -0.195 0.000 1.049 473 V CA 1.876 63.915 62.300 -0.434 0.000 1.024 473 V CB -0.414 30.985 31.823 -0.707 0.000 0.648 473 V HN 0.286 nan 8.190 nan 0.000 0.447 474 Q N -0.300 119.431 119.800 -0.115 0.000 2.061 474 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 474 Q C 2.273 178.258 176.000 -0.025 0.000 0.984 474 Q CA 2.202 57.987 55.803 -0.029 0.000 0.846 474 Q CB -0.333 28.393 28.738 -0.020 0.000 0.902 474 Q HN 0.726 nan 8.270 nan 0.000 0.421 475 E N 0.328 120.491 120.200 -0.062 0.000 2.031 475 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 475 E C 1.974 178.543 176.600 -0.051 0.000 0.994 475 E CA 1.288 57.661 56.400 -0.045 0.000 0.800 475 E CB 0.057 29.719 29.700 -0.062 0.000 0.752 475 E HN 0.182 nan 8.360 nan 0.000 0.447 476 Q N -0.251 119.490 119.800 -0.099 0.000 2.123 476 Q HA -0.041 4.298 4.340 -0.001 0.000 0.199 476 Q C 2.384 178.344 176.000 -0.067 0.000 0.966 476 Q CA 1.118 56.862 55.803 -0.098 0.000 0.845 476 Q CB -0.325 28.320 28.738 -0.155 0.000 0.907 476 Q HN 0.264 nan 8.270 nan 0.000 0.439 477 V N 1.956 121.832 119.914 -0.064 0.000 2.453 477 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 477 V C 2.068 178.203 176.094 0.068 0.000 1.048 477 V CA 1.302 63.595 62.300 -0.011 0.000 1.049 477 V CB -0.515 31.311 31.823 0.005 0.000 0.672 477 V HN 0.363 nan 8.190 nan 0.000 0.457 478 N N 0.532 119.290 118.700 0.096 0.000 2.120 478 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 478 N C 1.936 177.504 175.510 0.096 0.000 1.024 478 N CA 1.694 54.876 53.050 0.220 0.000 0.852 478 N CB -0.156 38.470 38.487 0.232 0.000 1.003 478 N HN 0.494 nan 8.380 nan 0.000 0.424 479 A N 1.071 123.889 122.820 -0.004 0.000 1.898 479 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 479 A C 2.385 179.932 177.584 -0.062 0.000 1.181 479 A CA 1.786 53.774 52.037 -0.082 0.000 0.620 479 A CB -0.699 18.262 19.000 -0.066 0.000 0.819 479 A HN 0.333 nan 8.150 nan 0.000 0.442 480 A N -0.531 122.282 122.820 -0.010 0.000 1.902 480 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 480 A C 2.128 179.763 177.584 0.084 0.000 1.181 480 A CA 1.724 53.773 52.037 0.021 0.000 0.623 480 A CB -0.606 18.400 19.000 0.008 0.000 0.818 480 A HN 0.665 nan 8.150 nan 0.000 0.443 481 L N -0.776 120.519 121.223 0.122 0.000 2.046 481 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 481 L C 2.231 179.238 176.870 0.229 0.000 1.077 481 L CA 1.962 56.948 54.840 0.243 0.000 0.747 481 L CB -0.579 41.696 42.059 0.361 0.000 0.896 481 L HN 0.367 nan 8.230 nan 0.000 0.432 482 L N -0.356 120.817 121.223 -0.084 0.000 2.017 482 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 482 L C 2.198 178.999 176.870 -0.115 0.000 1.073 482 L CA 2.196 56.799 54.840 -0.395 0.000 0.745 482 L CB -1.081 40.423 42.059 -0.923 0.000 0.894 482 L HN 0.425 nan 8.230 nan 0.000 0.432 483 D N -1.680 118.680 120.400 -0.067 0.000 2.104 483 D HA -0.314 4.325 4.640 -0.001 0.000 0.194 483 D C 2.150 178.481 176.300 0.051 0.000 0.994 483 D CA 1.684 55.673 54.000 -0.017 0.000 0.830 483 D CB -0.342 40.453 40.800 -0.008 0.000 0.959 483 D HN 0.521 nan 8.370 nan 0.000 0.452 484 Y N 0.899 121.213 120.300 0.024 0.000 2.114 484 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 484 Y C 2.577 178.561 175.900 0.140 0.000 1.143 484 Y CA 3.011 61.157 58.100 0.077 0.000 1.135 484 Y CB -0.906 37.612 38.460 0.096 0.000 0.980 484 Y HN 0.138 nan 8.280 nan 0.000 0.499 485 T N -2.067 112.589 114.554 0.170 0.000 2.821 485 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 485 T C 1.891 176.641 174.700 0.084 0.000 1.046 485 T CA 1.513 63.711 62.100 0.162 0.000 1.139 485 T CB -0.393 68.626 68.868 0.253 0.000 0.871 485 T HN 0.238 nan 8.240 nan 0.000 0.454 486 M N 0.898 120.518 119.600 0.032 0.000 2.117 486 M HA 0.013 4.492 4.480 -0.001 0.000 0.262 486 M C 2.622 178.902 176.300 -0.034 0.000 1.065 486 M CA 0.971 56.272 55.300 0.003 0.000 1.114 486 M CB -1.551 31.033 32.600 -0.027 0.000 1.361 486 M HN 0.449 nan 8.290 nan 0.000 0.408 487 C N 0.354 119.606 119.300 -0.080 0.000 2.475 487 C HA -0.011 4.448 4.460 -0.001 0.000 0.279 487 C C 2.342 177.223 174.990 -0.181 0.000 1.322 487 C CA 0.538 59.487 59.018 -0.114 0.000 1.734 487 C CB -0.970 26.705 27.740 -0.109 0.000 2.005 487 C HN 0.574 nan 8.230 nan 0.000 0.495 488 N N -0.982 117.547 118.700 -0.286 0.000 2.356 488 N HA 0.059 4.798 4.740 -0.001 0.000 0.178 488 N C -0.367 174.807 175.510 -0.561 0.000 1.075 488 N CA 0.683 53.466 53.050 -0.444 0.000 0.889 488 N CB 0.330 38.405 38.487 -0.687 0.000 0.999 488 N HN 0.548 nan 8.380 nan 0.000 0.464 489 Y N 0.520 120.738 120.300 -0.136 0.000 2.517 489 Y HA 0.295 4.845 4.550 -0.001 0.000 0.330 489 Y C -1.717 174.164 175.900 -0.032 0.000 0.917 489 Y CA -1.628 56.439 58.100 -0.054 0.000 1.131 489 Y CB 1.018 39.471 38.460 -0.011 0.000 1.175 489 Y HN -0.022 nan 8.280 nan 0.000 0.620 490 P HA -0.279 nan 4.420 nan 0.000 0.216 490 P C 1.291 178.618 177.300 0.044 0.000 1.150 490 P CA 1.656 64.771 63.100 0.025 0.000 0.843 490 P CB 0.398 32.089 31.700 -0.015 0.000 0.787 491 Q N 0.221 120.049 119.800 0.048 0.000 2.364 491 Q HA -0.132 4.207 4.340 -0.001 0.000 0.209 491 Q C 0.661 176.702 176.000 0.068 0.000 0.977 491 Q CA 1.160 56.993 55.803 0.049 0.000 0.885 491 Q CB -0.804 27.960 28.738 0.042 0.000 0.941 491 Q HN 0.427 nan 8.270 nan 0.000 0.464 492 Q N 1.838 121.699 119.800 0.101 0.000 2.636 492 Q HA 0.142 4.481 4.340 -0.001 0.000 0.233 492 Q C 0.481 176.531 176.000 0.083 0.000 1.143 492 Q CA 0.169 56.027 55.803 0.091 0.000 0.969 492 Q CB 1.030 29.832 28.738 0.108 0.000 1.185 492 Q HN 0.420 nan 8.270 nan 0.000 0.546 493 T N -1.565 113.026 114.554 0.062 0.000 2.897 493 T HA -0.128 4.221 4.350 -0.001 0.000 0.271 493 T C 0.848 175.593 174.700 0.074 0.000 1.084 493 T CA 1.088 63.224 62.100 0.059 0.000 1.123 493 T CB 0.178 69.071 68.868 0.042 0.000 0.865 493 T HN 0.312 nan 8.240 nan 0.000 0.496 494 E N 0.125 120.368 120.200 0.072 0.000 2.651 494 E HA 0.258 4.607 4.350 -0.001 0.000 0.208 494 E C 1.386 178.035 176.600 0.082 0.000 0.997 494 E CA -0.179 56.269 56.400 0.080 0.000 1.020 494 E CB 0.498 30.227 29.700 0.049 0.000 1.052 494 E HN 0.587 nan 8.360 nan 0.000 0.465 495 K N 0.353 120.811 120.400 0.096 0.000 2.032 495 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 495 K C 1.836 178.503 176.600 0.111 0.000 1.048 495 K CA 1.081 57.413 56.287 0.075 0.000 0.927 495 K CB -0.125 32.410 32.500 0.057 0.000 0.712 495 K HN 0.064 nan 8.250 nan 0.000 0.441 496 F N 0.980 120.952 119.950 0.037 0.000 2.043 496 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 496 F C 1.986 177.804 175.800 0.030 0.000 1.121 496 F CA 2.240 60.269 58.000 0.047 0.000 1.199 496 F CB -1.007 38.023 39.000 0.051 0.000 0.968 496 F HN 0.099 nan 8.300 nan 0.000 0.478 497 G N -0.680 108.092 108.800 -0.047 0.000 2.422 497 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 497 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 497 G C 1.496 176.299 174.900 -0.161 0.000 1.146 497 G CA 0.781 45.781 45.100 -0.168 0.000 0.769 497 G HN 0.512 nan 8.290 nan 0.000 0.547 498 Q N -0.433 119.315 119.800 -0.087 0.000 2.224 498 Q HA 0.124 4.463 4.340 -0.001 0.000 0.203 498 Q C 2.602 178.527 176.000 -0.126 0.000 0.970 498 Q CA 0.446 56.198 55.803 -0.086 0.000 0.865 498 Q CB -0.117 28.591 28.738 -0.049 0.000 0.922 498 Q HN 0.453 nan 8.270 nan 0.000 0.445 499 L N 0.131 121.268 121.223 -0.143 0.000 2.044 499 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 499 L C 2.232 178.988 176.870 -0.189 0.000 1.075 499 L CA 0.821 55.567 54.840 -0.155 0.000 0.747 499 L CB -0.333 41.686 42.059 -0.067 0.000 0.903 499 L HN 0.254 nan 8.230 nan 0.000 0.435 500 L N -0.404 120.653 121.223 -0.276 0.000 2.131 500 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 500 L C 2.449 179.218 176.870 -0.168 0.000 1.092 500 L CA 1.087 55.772 54.840 -0.258 0.000 0.759 500 L CB -0.475 41.344 42.059 -0.401 0.000 0.903 500 L HN 0.317 nan 8.230 nan 0.000 0.435 501 L N -0.524 120.607 121.223 -0.155 0.000 2.353 501 L HA -0.178 4.161 4.340 -0.001 0.000 0.220 501 L C 2.520 179.331 176.870 -0.099 0.000 1.133 501 L CA 0.519 55.294 54.840 -0.108 0.000 0.798 501 L CB -0.314 41.690 42.059 -0.091 0.000 0.922 501 L HN 0.194 nan 8.230 nan 0.000 0.445 502 R N -0.294 120.135 120.500 -0.118 0.000 2.240 502 R HA 0.037 4.376 4.340 -0.001 0.000 0.203 502 R C 2.013 178.258 176.300 -0.093 0.000 1.011 502 R CA 0.668 56.700 56.100 -0.114 0.000 1.007 502 R CB -0.406 29.796 30.300 -0.163 0.000 0.911 502 R HN 0.281 nan 8.270 nan 0.000 0.468 503 L N 0.374 121.546 121.223 -0.085 0.000 2.017 503 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 503 L C -0.629 176.207 176.870 -0.057 0.000 1.073 503 L CA 1.570 56.373 54.840 -0.061 0.000 0.745 503 L CB -1.297 40.733 42.059 -0.049 0.000 0.894 503 L HN 0.110 nan 8.230 nan 0.000 0.432 504 P HA -0.150 nan 4.420 nan 0.000 0.218 504 P C 1.202 178.461 177.300 -0.067 0.000 1.149 504 P CA 1.191 64.258 63.100 -0.055 0.000 0.817 504 P CB 0.053 31.723 31.700 -0.051 0.000 0.785 505 E N -0.703 119.454 120.200 -0.072 0.000 2.107 505 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 505 E C 1.975 178.528 176.600 -0.078 0.000 0.982 505 E CA 0.781 57.132 56.400 -0.081 0.000 0.809 505 E CB -0.502 29.156 29.700 -0.071 0.000 0.756 505 E HN 0.270 nan 8.360 nan 0.000 0.459 506 I N 0.982 121.513 120.570 -0.065 0.000 2.252 506 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 506 I C 2.627 178.699 176.117 -0.075 0.000 1.102 506 I CA 0.856 62.123 61.300 -0.056 0.000 1.385 506 I CB -0.080 37.894 38.000 -0.042 0.000 1.064 506 I HN 0.003 nan 8.210 nan 0.000 0.414 507 R N 1.735 122.189 120.500 -0.076 0.000 2.073 507 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 507 R C 2.212 178.454 176.300 -0.097 0.000 1.134 507 R CA 1.936 57.984 56.100 -0.087 0.000 0.952 507 R CB -0.753 29.507 30.300 -0.067 0.000 0.850 507 R HN 0.307 nan 8.270 nan 0.000 0.433 508 A N 0.715 123.477 122.820 -0.097 0.000 1.883 508 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 508 A C 2.357 179.867 177.584 -0.123 0.000 1.186 508 A CA 1.850 53.819 52.037 -0.113 0.000 0.624 508 A CB -0.700 18.218 19.000 -0.136 0.000 0.822 508 A HN 0.403 nan 8.150 nan 0.000 0.444 509 I N 0.667 121.166 120.570 -0.119 0.000 2.286 509 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 509 I C 2.896 178.959 176.117 -0.090 0.000 1.115 509 I CA 1.532 62.776 61.300 -0.093 0.000 1.392 509 I CB -0.305 37.665 38.000 -0.049 0.000 1.065 509 I HN 0.549 nan 8.210 nan 0.000 0.418 510 S N 1.002 116.632 115.700 -0.117 0.000 2.368 510 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 510 S C 2.067 176.566 174.600 -0.168 0.000 1.030 510 S CA 0.948 59.044 58.200 -0.172 0.000 0.999 510 S CB -0.291 62.773 63.200 -0.227 0.000 0.844 510 S HN 0.251 nan 8.310 nan 0.000 0.459 511 M N 1.764 121.285 119.600 -0.132 0.000 2.117 511 M HA -0.034 4.445 4.480 -0.001 0.000 0.262 511 M C 2.463 178.719 176.300 -0.075 0.000 1.065 511 M CA 1.411 56.648 55.300 -0.104 0.000 1.114 511 M CB -1.604 30.945 32.600 -0.086 0.000 1.361 511 M HN 0.519 nan 8.290 nan 0.000 0.408 512 Q N -0.211 119.550 119.800 -0.065 0.000 2.119 512 Q HA -0.043 4.296 4.340 -0.001 0.000 0.201 512 Q C 2.222 178.221 176.000 -0.003 0.000 0.972 512 Q CA 1.536 57.319 55.803 -0.033 0.000 0.847 512 Q CB -0.310 28.414 28.738 -0.023 0.000 0.903 512 Q HN 0.568 nan 8.270 nan 0.000 0.433 513 A N 1.434 124.244 122.820 -0.017 0.000 1.930 513 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 513 A C 1.855 179.500 177.584 0.102 0.000 1.175 513 A CA 1.280 53.339 52.037 0.037 0.000 0.627 513 A CB -0.299 18.683 19.000 -0.029 0.000 0.815 513 A HN 0.297 nan 8.150 nan 0.000 0.443 514 E N -0.649 119.560 120.200 0.016 0.000 2.051 514 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 514 E C 2.072 178.712 176.600 0.068 0.000 0.991 514 E CA 1.270 57.713 56.400 0.071 0.000 0.799 514 E CB -0.157 29.554 29.700 0.018 0.000 0.748 514 E HN 0.821 nan 8.360 nan 0.000 0.449 515 E N 0.276 120.452 120.200 -0.040 0.000 2.085 515 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 515 E C 2.016 178.376 176.600 -0.400 0.000 0.994 515 E CA 1.145 57.410 56.400 -0.225 0.000 0.801 515 E CB -0.214 29.331 29.700 -0.257 0.000 0.743 515 E HN 0.287 nan 8.360 nan 0.000 0.453 516 Y N 0.798 120.943 120.300 -0.258 0.000 2.128 516 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 516 Y C 2.045 177.964 175.900 0.031 0.000 1.154 516 Y CA 1.811 59.832 58.100 -0.132 0.000 1.149 516 Y CB -0.476 37.979 38.460 -0.008 0.000 0.976 516 Y HN 0.199 nan 8.280 nan 0.000 0.505 517 L N -0.663 120.565 121.223 0.008 0.000 2.141 517 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 517 L C 2.182 179.126 176.870 0.124 0.000 1.094 517 L CA 1.677 56.539 54.840 0.037 0.000 0.763 517 L CB -1.200 40.986 42.059 0.212 0.000 0.908 517 L HN 0.411 nan 8.230 nan 0.000 0.437 518 Y N -0.956 119.365 120.300 0.035 0.000 2.181 518 Y HA -0.312 4.237 4.550 -0.001 0.000 0.288 518 Y C 2.235 178.297 175.900 0.270 0.000 1.146 518 Y CA 1.907 60.098 58.100 0.152 0.000 1.164 518 Y CB -0.514 38.009 38.460 0.104 0.000 0.982 518 Y HN 0.288 nan 8.280 nan 0.000 0.515 519 Y N -0.206 120.135 120.300 0.068 0.000 2.181 519 Y HA -0.276 4.273 4.550 -0.001 0.000 0.288 519 Y C 2.376 178.198 175.900 -0.130 0.000 1.146 519 Y CA 0.655 58.726 58.100 -0.048 0.000 1.164 519 Y CB -0.085 38.369 38.460 -0.010 0.000 0.982 519 Y HN 0.010 nan 8.280 nan 0.000 0.515 520 K N -0.288 120.123 120.400 0.018 0.000 2.057 520 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 520 K C 1.702 178.321 176.600 0.032 0.000 1.050 520 K CA 1.480 57.733 56.287 -0.057 0.000 0.935 520 K CB -0.845 31.605 32.500 -0.083 0.000 0.715 520 K HN 0.398 nan 8.250 nan 0.000 0.439 521 H N 1.623 120.668 119.070 -0.042 0.000 2.319 521 H HA -0.047 4.509 4.556 -0.001 0.000 0.297 521 H C 2.001 177.247 175.328 -0.136 0.000 1.097 521 H CA 1.754 57.765 56.048 -0.061 0.000 1.285 521 H CB -0.418 29.300 29.762 -0.073 0.000 1.368 521 H HN 0.031 nan 8.280 nan 0.000 0.495 522 L N 0.036 121.082 121.223 -0.296 0.000 2.127 522 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 522 L C 1.549 178.285 176.870 -0.224 0.000 1.089 522 L CA 1.335 55.977 54.840 -0.331 0.000 0.757 522 L CB -0.398 41.501 42.059 -0.267 0.000 0.899 522 L HN 0.398 nan 8.230 nan 0.000 0.434 523 N N 0.415 119.023 118.700 -0.154 0.000 2.383 523 N HA 0.020 4.759 4.740 -0.001 0.000 0.192 523 N C 1.137 176.585 175.510 -0.103 0.000 1.141 523 N CA 0.882 53.861 53.050 -0.117 0.000 0.851 523 N CB 0.373 38.801 38.487 -0.098 0.000 0.976 523 N HN 0.382 nan 8.380 nan 0.000 0.465 524 G N 1.690 110.410 108.800 -0.135 0.000 2.356 524 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.296 524 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.296 524 G C 0.227 175.137 174.900 0.017 0.000 1.022 524 G CA 0.417 45.458 45.100 -0.099 0.000 0.961 524 G HN 0.321 nan 8.290 nan 0.000 0.510 525 D N -1.192 119.249 120.400 0.069 0.000 2.389 525 D HA 0.111 4.750 4.640 -0.001 0.000 0.206 525 D C 1.242 177.748 176.300 0.344 0.000 1.055 525 D CA 0.155 54.240 54.000 0.143 0.000 0.856 525 D CB 0.801 41.607 40.800 0.010 0.000 0.957 525 D HN 0.334 nan 8.370 nan 0.000 0.509 526 V N 2.904 123.029 119.914 0.351 0.000 2.498 526 V HA 0.193 4.312 4.120 -0.001 0.000 0.279 526 V C -2.084 174.171 176.094 0.268 0.000 1.048 526 V CA -1.548 60.959 62.300 0.345 0.000 0.967 526 V CB 1.179 33.180 31.823 0.296 0.000 0.988 526 V HN -0.134 nan 8.190 nan 0.000 0.473 527 P HA 0.104 nan 4.420 nan 0.000 0.262 527 P C -0.954 176.416 177.300 0.115 0.000 1.182 527 P CA 0.407 63.564 63.100 0.094 0.000 0.761 527 P CB 0.083 31.780 31.700 -0.004 0.000 0.795 528 Y N 0.563 120.893 120.300 0.050 0.000 2.719 528 Y HA 0.513 5.063 4.550 -0.001 0.000 0.335 528 Y C 0.646 176.562 175.900 0.027 0.000 1.198 528 Y CA -1.424 56.700 58.100 0.040 0.000 1.274 528 Y CB 0.120 38.608 38.460 0.047 0.000 1.500 528 Y HN 0.124 nan 8.280 nan 0.000 0.616 529 N N 1.552 120.337 118.700 0.141 0.000 2.725 529 N HA -0.237 4.502 4.740 -0.001 0.000 0.251 529 N C -1.635 173.873 175.510 -0.004 0.000 1.031 529 N CA 1.224 54.300 53.050 0.044 0.000 0.720 529 N CB -1.675 36.774 38.487 -0.063 0.000 0.930 529 N HN 0.941 nan 8.380 nan 0.000 0.543 530 N N -2.033 116.683 118.700 0.027 0.000 3.204 530 N HA 0.402 5.141 4.740 -0.001 0.000 0.285 530 N C 0.498 176.009 175.510 0.001 0.000 1.536 530 N CA -0.919 52.163 53.050 0.053 0.000 0.832 530 N CB -0.132 38.386 38.487 0.053 0.000 1.645 530 N HN -0.112 nan 8.380 nan 0.000 0.586 531 L N -0.044 121.165 121.223 -0.023 0.000 2.072 531 L HA 0.292 4.631 4.340 -0.001 0.000 0.205 531 L C 1.785 178.505 176.870 -0.251 0.000 1.079 531 L CA 1.182 55.887 54.840 -0.224 0.000 0.752 531 L CB -0.897 40.848 42.059 -0.523 0.000 0.906 531 L HN 0.724 nan 8.230 nan 0.000 0.436 532 L N -0.216 120.911 121.223 -0.159 0.000 1.990 532 L HA -0.280 4.059 4.340 -0.001 0.000 0.213 532 L C 2.563 179.282 176.870 -0.251 0.000 1.072 532 L CA 2.448 57.180 54.840 -0.180 0.000 0.755 532 L CB -0.364 41.673 42.059 -0.036 0.000 0.889 532 L HN 0.486 nan 8.230 nan 0.000 0.432 533 I N -2.566 117.915 120.570 -0.148 0.000 2.286 533 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 533 I C 2.103 178.107 176.117 -0.188 0.000 1.115 533 I CA 1.524 62.725 61.300 -0.165 0.000 1.392 533 I CB -0.645 37.337 38.000 -0.030 0.000 1.065 533 I HN 0.287 nan 8.210 nan 0.000 0.418 534 E N 1.111 121.208 120.200 -0.173 0.000 2.077 534 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 534 E C 2.231 178.683 176.600 -0.246 0.000 0.989 534 E CA 1.398 57.712 56.400 -0.144 0.000 0.800 534 E CB -0.249 29.363 29.700 -0.146 0.000 0.746 534 E HN 0.496 nan 8.360 nan 0.000 0.452 535 M N 0.237 119.531 119.600 -0.511 0.000 2.229 535 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 535 M C 2.350 178.284 176.300 -0.610 0.000 1.063 535 M CA 0.923 55.695 55.300 -0.880 0.000 1.114 535 M CB -0.739 30.711 32.600 -1.917 0.000 1.387 535 M HN 0.137 nan 8.290 nan 0.000 0.420 536 L N -0.570 120.411 121.223 -0.405 0.000 2.068 536 L HA -0.113 4.227 4.340 -0.001 0.000 0.204 536 L C 2.482 179.395 176.870 0.071 0.000 1.076 536 L CA 1.834 56.662 54.840 -0.019 0.000 0.753 536 L CB -0.849 41.194 42.059 -0.027 0.000 0.910 536 L HN 0.291 nan 8.230 nan 0.000 0.439 537 H N -0.263 118.750 119.070 -0.095 0.000 2.545 537 H HA 0.256 4.811 4.556 -0.002 0.000 0.282 537 H C 1.016 176.379 175.328 0.058 0.000 1.020 537 H CA 0.310 56.391 56.048 0.055 0.000 1.243 537 H CB -0.104 29.691 29.762 0.056 0.000 1.377 537 H HN 0.471 nan 8.280 nan 0.000 0.581 538 A N 0.000 122.817 122.820 -0.005 0.000 2.254 538 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 538 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 538 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 538 A HN 0.000 nan 8.150 nan 0.000 0.486