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 2qab_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.627 174.600 0.045 0.000 1.055 305 S CA 0.000 58.233 58.200 0.055 0.000 1.107 305 S CB 0.000 63.283 63.200 0.139 0.000 0.593 306 L N 0.808 122.047 121.223 0.027 0.000 2.270 306 L HA -0.041 4.275 4.340 -0.039 0.000 0.217 306 L C 2.259 179.138 176.870 0.015 0.000 1.107 306 L CA 2.200 57.050 54.840 0.016 0.000 0.772 306 L CB -1.254 40.811 42.059 0.010 0.000 0.902 306 L HN 0.662 nan 8.230 nan 0.000 0.439 307 A N 0.126 122.963 122.820 0.027 0.000 1.969 307 A HA 0.014 4.310 4.320 -0.039 0.000 0.218 307 A C 2.323 179.907 177.584 0.000 0.000 1.169 307 A CA 1.418 53.464 52.037 0.014 0.000 0.635 307 A CB -0.758 18.258 19.000 0.027 0.000 0.810 307 A HN 0.475 nan 8.150 nan 0.000 0.445 308 L N -0.020 121.211 121.223 0.014 0.000 2.362 308 L HA -0.079 4.238 4.340 -0.039 0.000 0.219 308 L C 1.632 178.499 176.870 -0.005 0.000 1.134 308 L CA 1.028 55.868 54.840 0.000 0.000 0.807 308 L CB -0.084 41.986 42.059 0.020 0.000 0.927 308 L HN 0.295 nan 8.230 nan 0.000 0.447 309 S N -0.435 115.263 115.700 -0.003 0.000 2.577 309 S HA 0.246 4.693 4.470 -0.039 0.000 0.219 309 S C 0.608 175.198 174.600 -0.017 0.000 0.962 309 S CA -0.224 57.971 58.200 -0.008 0.000 0.921 309 S CB -0.004 63.194 63.200 -0.002 0.000 0.789 309 S HN 0.160 nan 8.310 nan 0.000 0.497 310 L N 2.742 123.951 121.223 -0.023 0.000 2.417 310 L HA 0.257 4.573 4.340 -0.039 0.000 0.268 310 L C 1.256 178.095 176.870 -0.051 0.000 1.158 310 L CA -0.533 54.288 54.840 -0.033 0.000 0.819 310 L CB 0.681 42.720 42.059 -0.033 0.000 1.112 310 L HN 0.199 nan 8.230 nan 0.000 0.458 311 T N -0.604 113.912 114.554 -0.064 0.000 2.754 311 T HA 0.292 4.619 4.350 -0.039 0.000 0.286 311 T C 1.186 175.802 174.700 -0.141 0.000 0.997 311 T CA -0.107 61.931 62.100 -0.104 0.000 0.982 311 T CB 1.262 70.067 68.868 -0.106 0.000 1.027 311 T HN 0.644 nan 8.240 nan 0.000 0.529 312 A N 0.749 123.417 122.820 -0.254 0.000 1.877 312 A HA -0.074 4.222 4.320 -0.039 0.000 0.216 312 A C 2.024 179.488 177.584 -0.199 0.000 1.186 312 A CA 1.820 53.674 52.037 -0.304 0.000 0.620 312 A CB -1.164 17.413 19.000 -0.706 0.000 0.822 312 A HN 0.893 nan 8.150 nan 0.000 0.443 313 D N -0.477 119.798 120.400 -0.209 0.000 2.144 313 D HA -0.130 4.487 4.640 -0.039 0.000 0.199 313 D C 2.176 178.459 176.300 -0.029 0.000 0.984 313 D CA 1.346 55.318 54.000 -0.048 0.000 0.834 313 D CB -0.376 40.420 40.800 -0.006 0.000 0.955 313 D HN 0.631 nan 8.370 nan 0.000 0.465 314 Q N -0.596 119.176 119.800 -0.047 0.000 2.119 314 Q HA -0.084 4.232 4.340 -0.039 0.000 0.201 314 Q C 2.041 178.025 176.000 -0.028 0.000 0.972 314 Q CA 0.767 56.553 55.803 -0.030 0.000 0.847 314 Q CB -0.072 28.647 28.738 -0.032 0.000 0.903 314 Q HN 0.199 nan 8.270 nan 0.000 0.433 315 M N 0.119 119.694 119.600 -0.041 0.000 2.086 315 M HA -0.141 4.315 4.480 -0.039 0.000 0.261 315 M C 1.929 178.216 176.300 -0.022 0.000 1.067 315 M CA 1.451 56.730 55.300 -0.036 0.000 1.116 315 M CB -0.226 32.346 32.600 -0.046 0.000 1.348 315 M HN -0.017 nan 8.290 nan 0.000 0.407 316 V N -0.714 119.193 119.914 -0.011 0.000 2.295 316 V HA -0.255 3.841 4.120 -0.039 0.000 0.246 316 V C 2.526 178.626 176.094 0.009 0.000 1.049 316 V CA 2.122 64.425 62.300 0.004 0.000 1.024 316 V CB -1.118 30.723 31.823 0.029 0.000 0.648 316 V HN 0.680 nan 8.190 nan 0.000 0.447 317 S N -0.516 115.190 115.700 0.011 0.000 2.368 317 S HA -0.164 4.282 4.470 -0.039 0.000 0.225 317 S C 2.125 176.735 174.600 0.016 0.000 1.030 317 S CA 1.561 59.770 58.200 0.016 0.000 0.999 317 S CB -0.304 62.905 63.200 0.014 0.000 0.844 317 S HN 0.615 nan 8.310 nan 0.000 0.459 318 A N 1.545 124.368 122.820 0.005 0.000 1.877 318 A HA 0.058 4.354 4.320 -0.039 0.000 0.216 318 A C 2.204 179.794 177.584 0.010 0.000 1.186 318 A CA 1.352 53.390 52.037 0.002 0.000 0.620 318 A CB -0.810 18.181 19.000 -0.015 0.000 0.822 318 A HN 0.563 nan 8.150 nan 0.000 0.443 319 L N -0.634 120.593 121.223 0.007 0.000 2.046 319 L HA -0.193 4.123 4.340 -0.039 0.000 0.208 319 L C 2.595 179.504 176.870 0.064 0.000 1.077 319 L CA 1.165 56.024 54.840 0.032 0.000 0.747 319 L CB -0.655 41.407 42.059 0.005 0.000 0.896 319 L HN 0.389 nan 8.230 nan 0.000 0.432 320 L N -0.415 120.833 121.223 0.042 0.000 2.046 320 L HA -0.243 4.073 4.340 -0.039 0.000 0.208 320 L C 1.926 178.839 176.870 0.073 0.000 1.077 320 L CA 1.451 56.323 54.840 0.055 0.000 0.747 320 L CB -0.583 41.503 42.059 0.045 0.000 0.896 320 L HN 0.237 nan 8.230 nan 0.000 0.432 321 D N -0.140 120.298 120.400 0.063 0.000 2.264 321 D HA -0.096 4.521 4.640 -0.039 0.000 0.208 321 D C 2.060 178.415 176.300 0.092 0.000 0.966 321 D CA 0.981 55.021 54.000 0.067 0.000 0.864 321 D CB 0.075 40.904 40.800 0.048 0.000 0.933 321 D HN 0.307 nan 8.370 nan 0.000 0.499 322 A N 0.342 123.233 122.820 0.117 0.000 2.167 322 A HA -0.038 4.258 4.320 -0.039 0.000 0.214 322 A C 0.843 178.608 177.584 0.300 0.000 1.151 322 A CA 0.280 52.430 52.037 0.188 0.000 0.735 322 A CB 0.030 19.122 19.000 0.153 0.000 0.802 322 A HN -0.016 nan 8.150 nan 0.000 0.467 323 E N 1.893 122.216 120.200 0.206 0.000 2.558 323 E HA 0.083 4.409 4.350 -0.039 0.000 0.255 323 E C -2.046 174.619 176.600 0.108 0.000 0.968 323 E CA -1.062 55.417 56.400 0.132 0.000 0.939 323 E CB 0.258 30.018 29.700 0.101 0.000 0.921 323 E HN 0.407 nan 8.360 nan 0.000 0.477 324 P HA 0.195 nan 4.420 nan 0.000 0.272 324 P C -2.334 174.960 177.300 -0.010 0.000 1.240 324 P CA -1.048 62.080 63.100 0.046 0.000 0.791 324 P CB -0.274 31.425 31.700 -0.001 0.000 0.978 325 P HA 0.300 nan 4.420 nan 0.000 0.276 325 P C -0.149 177.093 177.300 -0.098 0.000 1.252 325 P CA -0.253 62.793 63.100 -0.090 0.000 0.802 325 P CB 0.710 32.322 31.700 -0.146 0.000 1.035 326 I N 1.627 122.169 120.570 -0.046 0.000 2.379 326 I HA 0.145 4.291 4.170 -0.039 0.000 0.290 326 I C 0.801 176.884 176.117 -0.056 0.000 1.063 326 I CA -0.378 60.886 61.300 -0.060 0.000 1.351 326 I CB 0.056 38.017 38.000 -0.064 0.000 1.410 326 I HN 0.110 nan 8.210 nan 0.000 0.505 327 L N 6.339 127.526 121.223 -0.061 0.000 2.439 327 L HA 0.355 4.672 4.340 -0.039 0.000 0.259 327 L C -0.594 176.271 176.870 -0.009 0.000 1.129 327 L CA -0.644 54.207 54.840 0.019 0.000 0.803 327 L CB 0.632 42.708 42.059 0.029 0.000 1.161 327 L HN 0.372 nan 8.230 nan 0.000 0.462 328 Y N -0.199 120.121 120.300 0.034 0.000 2.387 328 Y HA 0.229 4.756 4.550 -0.038 0.000 0.330 328 Y C 0.709 176.652 175.900 0.072 0.000 1.133 328 Y CA -0.148 57.984 58.100 0.052 0.000 1.152 328 Y CB 1.959 40.449 38.460 0.049 0.000 1.215 328 Y HN 0.565 nan 8.280 nan 0.000 0.466 329 S N 1.030 116.854 115.700 0.208 0.000 2.669 329 S HA 0.162 4.608 4.470 -0.039 0.000 0.270 329 S C 0.218 174.946 174.600 0.212 0.000 1.225 329 S CA -0.654 57.657 58.200 0.185 0.000 0.991 329 S CB 0.651 63.949 63.200 0.163 0.000 0.987 329 S HN 0.748 nan 8.310 nan 0.000 0.552 330 E N 1.130 121.432 120.200 0.169 0.000 2.304 330 E HA 0.101 4.428 4.350 -0.039 0.000 0.212 330 E C -0.640 176.041 176.600 0.135 0.000 1.185 330 E CA -0.550 55.928 56.400 0.131 0.000 1.326 330 E CB -0.484 29.268 29.700 0.087 0.000 1.283 330 E HN 0.672 nan 8.360 nan 0.000 0.440 331 Y N 2.267 122.606 120.300 0.065 0.000 2.605 331 Y HA 0.017 4.543 4.550 -0.038 0.000 0.336 331 Y C -0.178 175.718 175.900 -0.007 0.000 1.111 331 Y CA -0.543 57.577 58.100 0.032 0.000 1.422 331 Y CB 0.532 39.031 38.460 0.064 0.000 1.193 331 Y HN 0.044 nan 8.280 nan 0.000 0.526 332 D N 9.504 129.538 120.400 -0.609 0.000 2.411 332 D HA 0.183 4.799 4.640 -0.039 0.000 0.225 332 D C -1.872 173.804 176.300 -1.040 0.000 1.156 332 D CA -2.594 51.042 54.000 -0.607 0.000 0.874 332 D CB 1.276 41.880 40.800 -0.327 0.000 1.034 332 D HN 0.381 nan 8.370 nan 0.000 0.502 333 P HA -0.018 nan 4.420 nan 0.000 0.242 333 P C 0.248 177.354 177.300 -0.323 0.000 1.197 333 P CA 0.522 63.182 63.100 -0.734 0.000 0.765 333 P CB 0.016 31.648 31.700 -0.113 0.000 0.936 334 T N -2.913 111.460 114.554 -0.301 0.000 3.268 334 T HA 0.433 4.760 4.350 -0.039 0.000 0.258 334 T C 0.279 174.868 174.700 -0.184 0.000 0.966 334 T CA -0.595 61.399 62.100 -0.176 0.000 0.952 334 T CB -0.058 68.742 68.868 -0.114 0.000 1.132 334 T HN -0.044 nan 8.240 nan 0.000 0.536 335 R N 1.730 122.078 120.500 -0.254 0.000 2.621 335 R HA 0.534 4.850 4.340 -0.039 0.000 0.284 335 R C -2.947 173.228 176.300 -0.208 0.000 0.998 335 R CA -1.890 54.089 56.100 -0.202 0.000 0.895 335 R CB 1.763 31.938 30.300 -0.209 0.000 1.195 335 R HN 0.173 nan 8.270 nan 0.000 0.450 336 P HA 0.100 nan 4.420 nan 0.000 0.276 336 P C -0.608 176.680 177.300 -0.020 0.000 1.243 336 P CA -0.050 63.014 63.100 -0.061 0.000 0.768 336 P CB 0.375 32.072 31.700 -0.006 0.000 0.856 337 F N 1.609 121.600 119.950 0.069 0.000 2.602 337 F HA 0.040 4.543 4.527 -0.039 0.000 0.367 337 F C 1.670 177.484 175.800 0.023 0.000 1.126 337 F CA 0.728 58.763 58.000 0.058 0.000 1.321 337 F CB 0.520 39.546 39.000 0.044 0.000 1.094 337 F HN 0.378 nan 8.300 nan 0.000 0.594 338 S N 1.645 117.503 115.700 0.263 0.000 2.709 338 S HA 0.276 4.722 4.470 -0.039 0.000 0.302 338 S C 0.724 175.378 174.600 0.090 0.000 1.127 338 S CA -0.704 57.576 58.200 0.132 0.000 0.905 338 S CB 1.661 64.910 63.200 0.082 0.000 1.151 338 S HN 0.754 nan 8.310 nan 0.000 0.510 339 E N 0.693 120.913 120.200 0.033 0.000 2.058 339 E HA -0.179 4.147 4.350 -0.039 0.000 0.194 339 E C 2.034 178.645 176.600 0.017 0.000 0.997 339 E CA 1.508 57.908 56.400 0.001 0.000 0.801 339 E CB -0.643 29.052 29.700 -0.008 0.000 0.746 339 E HN 0.769 nan 8.360 nan 0.000 0.450 340 A N 0.821 123.658 122.820 0.029 0.000 1.902 340 A HA -0.204 4.092 4.320 -0.039 0.000 0.217 340 A C 2.386 180.004 177.584 0.056 0.000 1.181 340 A CA 2.228 54.283 52.037 0.031 0.000 0.623 340 A CB -0.792 18.222 19.000 0.024 0.000 0.818 340 A HN 0.486 nan 8.150 nan 0.000 0.443 341 S N -0.931 114.825 115.700 0.094 0.000 2.395 341 S HA -0.114 4.332 4.470 -0.039 0.000 0.225 341 S C 2.106 176.818 174.600 0.186 0.000 1.027 341 S CA 1.408 59.690 58.200 0.138 0.000 0.965 341 S CB -0.509 62.787 63.200 0.159 0.000 0.812 341 S HN 0.537 nan 8.310 nan 0.000 0.482 342 M N 0.352 120.058 119.600 0.176 0.000 2.132 342 M HA -0.013 4.444 4.480 -0.039 0.000 0.263 342 M C 2.064 178.357 176.300 -0.012 0.000 1.065 342 M CA 1.505 56.834 55.300 0.049 0.000 1.122 342 M CB -0.230 32.241 32.600 -0.216 0.000 1.365 342 M HN 0.251 nan 8.290 nan 0.000 0.411 343 M N 0.120 119.721 119.600 0.002 0.000 2.149 343 M HA -0.091 4.366 4.480 -0.039 0.000 0.261 343 M C 2.263 178.582 176.300 0.032 0.000 1.064 343 M CA 1.738 57.047 55.300 0.015 0.000 1.102 343 M CB -2.025 30.593 32.600 0.029 0.000 1.369 343 M HN 0.480 nan 8.290 nan 0.000 0.408 344 G N 0.101 108.930 108.800 0.047 0.000 2.421 344 G HA2 -0.179 3.758 3.960 -0.039 0.000 0.216 344 G HA3 -0.179 3.758 3.960 -0.039 0.000 0.216 344 G C 1.687 176.624 174.900 0.063 0.000 1.171 344 G CA 0.555 45.688 45.100 0.055 0.000 0.775 344 G HN 0.415 nan 8.290 nan 0.000 0.543 345 L N 0.040 121.310 121.223 0.078 0.000 2.012 345 L HA -0.076 4.241 4.340 -0.039 0.000 0.210 345 L C 2.956 179.844 176.870 0.029 0.000 1.073 345 L CA 0.807 55.696 54.840 0.081 0.000 0.748 345 L CB -0.456 41.681 42.059 0.130 0.000 0.891 345 L HN 0.201 nan 8.230 nan 0.000 0.431 346 L N -0.642 120.561 121.223 -0.033 0.000 2.056 346 L HA -0.162 4.154 4.340 -0.039 0.000 0.207 346 L C 2.820 179.728 176.870 0.064 0.000 1.078 346 L CA 1.893 56.705 54.840 -0.047 0.000 0.749 346 L CB -1.202 40.782 42.059 -0.125 0.000 0.901 346 L HN 0.471 nan 8.230 nan 0.000 0.433 347 T N -3.134 111.462 114.554 0.069 0.000 2.942 347 T HA -0.135 4.192 4.350 -0.039 0.000 0.265 347 T C 1.565 176.313 174.700 0.079 0.000 1.062 347 T CA 1.182 63.337 62.100 0.091 0.000 1.139 347 T CB -0.487 68.428 68.868 0.078 0.000 0.883 347 T HN 0.314 nan 8.240 nan 0.000 0.468 348 N N 1.206 119.949 118.700 0.071 0.000 2.084 348 N HA -0.087 4.630 4.740 -0.039 0.000 0.190 348 N C 1.856 177.419 175.510 0.088 0.000 1.030 348 N CA 1.326 54.419 53.050 0.072 0.000 0.849 348 N CB -0.667 37.863 38.487 0.072 0.000 1.012 348 N HN 0.301 nan 8.380 nan 0.000 0.423 349 L N 0.615 121.898 121.223 0.099 0.000 1.990 349 L HA -0.053 4.264 4.340 -0.039 0.000 0.213 349 L C 2.320 179.268 176.870 0.130 0.000 1.072 349 L CA 2.230 57.140 54.840 0.116 0.000 0.755 349 L CB -1.287 40.846 42.059 0.123 0.000 0.889 349 L HN 0.327 nan 8.230 nan 0.000 0.432 350 A N -0.800 122.107 122.820 0.146 0.000 1.917 350 A HA -0.344 3.953 4.320 -0.039 0.000 0.219 350 A C 2.093 179.756 177.584 0.131 0.000 1.182 350 A CA 2.184 54.327 52.037 0.177 0.000 0.633 350 A CB -1.228 17.916 19.000 0.241 0.000 0.819 350 A HN 0.662 nan 8.150 nan 0.000 0.448 351 D N -1.123 119.330 120.400 0.089 0.000 2.117 351 D HA -0.160 4.457 4.640 -0.039 0.000 0.197 351 D C 2.159 178.500 176.300 0.069 0.000 0.987 351 D CA 1.482 55.510 54.000 0.047 0.000 0.829 351 D CB -0.093 40.726 40.800 0.032 0.000 0.961 351 D HN 0.442 nan 8.370 nan 0.000 0.460 352 R N -0.173 120.389 120.500 0.102 0.000 2.115 352 R HA 0.005 4.321 4.340 -0.039 0.000 0.226 352 R C 2.274 178.704 176.300 0.216 0.000 1.100 352 R CA 1.026 57.211 56.100 0.142 0.000 0.980 352 R CB -0.044 30.347 30.300 0.151 0.000 0.875 352 R HN 0.367 nan 8.270 nan 0.000 0.445 353 E N 0.641 120.951 120.200 0.183 0.000 2.106 353 E HA -0.151 4.176 4.350 -0.039 0.000 0.192 353 E C 1.992 178.703 176.600 0.185 0.000 0.984 353 E CA 0.774 57.288 56.400 0.191 0.000 0.806 353 E CB -0.011 29.771 29.700 0.135 0.000 0.750 353 E HN 0.278 nan 8.360 nan 0.000 0.458 354 L N 0.571 121.878 121.223 0.139 0.000 2.042 354 L HA -0.217 4.100 4.340 -0.039 0.000 0.210 354 L C 2.462 179.382 176.870 0.084 0.000 1.076 354 L CA 0.880 55.783 54.840 0.104 0.000 0.749 354 L CB -0.453 41.621 42.059 0.025 0.000 0.893 354 L HN 0.059 nan 8.230 nan 0.000 0.432 355 V N -0.998 118.945 119.914 0.049 0.000 2.343 355 V HA -0.308 3.789 4.120 -0.039 0.000 0.247 355 V C 2.454 178.518 176.094 -0.050 0.000 1.051 355 V CA 1.670 63.953 62.300 -0.028 0.000 1.036 355 V CB -0.836 30.929 31.823 -0.097 0.000 0.654 355 V HN 0.478 nan 8.190 nan 0.000 0.451 356 H N -1.042 118.074 119.070 0.077 0.000 2.423 356 H HA -0.068 4.464 4.556 -0.040 0.000 0.297 356 H C 2.243 177.650 175.328 0.132 0.000 1.075 356 H CA 1.864 57.967 56.048 0.092 0.000 1.342 356 H CB -0.057 29.750 29.762 0.075 0.000 1.395 356 H HN 0.390 nan 8.280 nan 0.000 0.530 357 M N 0.634 120.374 119.600 0.234 0.000 2.159 357 M HA -0.133 4.324 4.480 -0.039 0.000 0.263 357 M C 1.984 178.465 176.300 0.301 0.000 1.063 357 M CA 1.392 56.850 55.300 0.262 0.000 1.110 357 M CB -0.071 32.648 32.600 0.197 0.000 1.374 357 M HN 0.103 nan 8.290 nan 0.000 0.411 358 I N 0.662 121.333 120.570 0.169 0.000 2.226 358 I HA -0.333 3.814 4.170 -0.039 0.000 0.245 358 I C 1.891 178.051 176.117 0.071 0.000 1.100 358 I CA 1.105 62.466 61.300 0.102 0.000 1.374 358 I CB -0.711 37.332 38.000 0.072 0.000 1.057 358 I HN 0.400 nan 8.210 nan 0.000 0.413 359 N N -0.099 118.659 118.700 0.097 0.000 2.331 359 N HA -0.199 4.517 4.740 -0.039 0.000 0.180 359 N C 1.562 177.129 175.510 0.095 0.000 1.019 359 N CA 1.112 54.209 53.050 0.078 0.000 0.881 359 N CB -0.281 38.249 38.487 0.072 0.000 0.972 359 N HN 0.519 nan 8.380 nan 0.000 0.435 360 W N 2.488 123.773 121.300 -0.025 0.000 2.355 360 W HA -0.060 4.561 4.660 -0.064 0.000 0.309 360 W C 2.344 178.774 176.519 -0.148 0.000 1.206 360 W CA 2.036 59.347 57.345 -0.056 0.000 1.284 360 W CB -0.444 28.991 29.460 -0.041 0.000 1.145 360 W HN 0.026 nan 8.180 nan 0.000 0.502 361 A N 1.053 123.587 122.820 -0.477 0.000 1.908 361 A HA -0.248 4.048 4.320 -0.039 0.000 0.218 361 A C 1.967 179.015 177.584 -0.894 0.000 1.181 361 A CA 2.150 53.486 52.037 -1.169 0.000 0.627 361 A CB -0.853 17.522 19.000 -1.041 0.000 0.818 361 A HN 0.429 nan 8.150 nan 0.000 0.445 362 K N -0.730 119.458 120.400 -0.353 0.000 2.281 362 K HA -0.106 4.191 4.320 -0.039 0.000 0.203 362 K C 1.813 178.351 176.600 -0.103 0.000 1.046 362 K CA 1.237 57.493 56.287 -0.053 0.000 0.938 362 K CB -0.128 32.386 32.500 0.023 0.000 0.737 362 K HN 0.423 nan 8.250 nan 0.000 0.458 363 R N 0.554 120.913 120.500 -0.235 0.000 2.300 363 R HA 0.094 4.411 4.340 -0.039 0.000 0.199 363 R C 0.001 176.149 176.300 -0.254 0.000 0.920 363 R CA -0.050 55.942 56.100 -0.180 0.000 1.046 363 R CB 0.489 30.722 30.300 -0.111 0.000 0.984 363 R HN -0.093 nan 8.270 nan 0.000 0.493 364 V N 4.028 123.678 119.914 -0.440 0.000 2.470 364 V HA 0.111 4.207 4.120 -0.039 0.000 0.276 364 V C -2.077 173.931 176.094 -0.144 0.000 1.040 364 V CA -1.740 60.331 62.300 -0.381 0.000 1.008 364 V CB 0.779 32.218 31.823 -0.640 0.000 0.990 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.148 nan 4.420 nan 0.000 0.262 365 P C 1.077 178.384 177.300 0.013 0.000 1.182 365 P CA 1.573 64.657 63.100 -0.027 0.000 0.761 365 P CB 0.496 32.173 31.700 -0.037 0.000 0.795 366 G N 2.423 111.272 108.800 0.082 0.000 2.320 366 G HA2 -0.391 3.546 3.960 -0.039 0.000 0.242 366 G HA3 -0.391 3.546 3.960 -0.039 0.000 0.242 366 G C 0.924 175.980 174.900 0.260 0.000 1.033 366 G CA 0.277 45.495 45.100 0.196 0.000 0.620 366 G HN 0.505 nan 8.290 nan 0.000 0.517 367 F N 2.207 122.158 119.950 0.002 0.000 2.171 367 F HA 0.049 4.553 4.527 -0.038 0.000 0.300 367 F C 2.645 178.442 175.800 -0.004 0.000 1.090 367 F CA 2.647 60.634 58.000 -0.022 0.000 1.293 367 F CB -0.021 38.900 39.000 -0.132 0.000 1.013 367 F HN 0.462 nan 8.300 nan 0.000 0.486 368 V N -3.016 116.967 119.914 0.115 0.000 3.380 368 V HA -0.070 4.027 4.120 -0.039 0.000 0.268 368 V C 1.411 177.468 176.094 -0.062 0.000 1.168 368 V CA 1.492 63.803 62.300 0.018 0.000 1.156 368 V CB -0.762 31.095 31.823 0.057 0.000 0.785 368 V HN 0.163 nan 8.190 nan 0.000 0.487 369 D N 0.995 121.354 120.400 -0.067 0.000 2.234 369 D HA 0.152 4.769 4.640 -0.039 0.000 0.205 369 D C 1.029 177.187 176.300 -0.236 0.000 0.962 369 D CA 0.530 54.425 54.000 -0.174 0.000 0.855 369 D CB 0.049 40.663 40.800 -0.310 0.000 0.951 369 D HN 0.451 nan 8.370 nan 0.000 0.500 370 L N 1.227 122.320 121.223 -0.218 0.000 2.472 370 L HA 0.112 4.428 4.340 -0.039 0.000 0.260 370 L C 1.380 178.138 176.870 -0.187 0.000 1.209 370 L CA -0.459 54.261 54.840 -0.200 0.000 0.817 370 L CB 0.252 42.173 42.059 -0.231 0.000 1.106 370 L HN -0.022 nan 8.230 nan 0.000 0.479 371 T N -1.415 113.056 114.554 -0.138 0.000 2.734 371 T HA 0.037 4.363 4.350 -0.039 0.000 0.314 371 T C 0.905 175.539 174.700 -0.110 0.000 1.057 371 T CA -0.579 61.458 62.100 -0.105 0.000 1.047 371 T CB 0.714 69.537 68.868 -0.075 0.000 0.991 371 T HN 0.439 nan 8.240 nan 0.000 0.540 372 L N 0.418 121.605 121.223 -0.060 0.000 2.056 372 L HA 0.047 4.363 4.340 -0.039 0.000 0.207 372 L C 2.511 179.369 176.870 -0.020 0.000 1.078 372 L CA 1.995 56.812 54.840 -0.039 0.000 0.749 372 L CB -1.691 40.362 42.059 -0.010 0.000 0.901 372 L HN 1.006 nan 8.230 nan 0.000 0.433 373 H N -0.587 118.424 119.070 -0.098 0.000 2.353 373 H HA -0.176 4.356 4.556 -0.039 0.000 0.298 373 H C 1.683 176.935 175.328 -0.126 0.000 1.103 373 H CA 2.380 58.364 56.048 -0.107 0.000 1.293 373 H CB 0.099 29.775 29.762 -0.144 0.000 1.372 373 H HN 0.397 nan 8.280 nan 0.000 0.501 374 D N -0.118 120.206 120.400 -0.127 0.000 2.162 374 D HA -0.107 4.510 4.640 -0.039 0.000 0.203 374 D C 2.214 178.475 176.300 -0.065 0.000 0.967 374 D CA 0.828 54.716 54.000 -0.187 0.000 0.840 374 D CB -0.301 40.380 40.800 -0.199 0.000 0.972 374 D HN 0.574 nan 8.370 nan 0.000 0.482 375 Q N 0.434 120.126 119.800 -0.181 0.000 2.096 375 Q HA -0.113 4.204 4.340 -0.039 0.000 0.204 375 Q C 2.344 178.411 176.000 0.112 0.000 0.982 375 Q CA 0.943 56.627 55.803 -0.197 0.000 0.850 375 Q CB -0.052 28.513 28.738 -0.288 0.000 0.901 375 Q HN 0.137 nan 8.270 nan 0.000 0.422 376 V N 0.247 120.177 119.914 0.026 0.000 2.295 376 V HA -0.287 3.810 4.120 -0.039 0.000 0.246 376 V C 2.190 178.326 176.094 0.070 0.000 1.049 376 V CA 2.295 64.619 62.300 0.041 0.000 1.024 376 V CB -0.631 31.168 31.823 -0.041 0.000 0.648 376 V HN 0.444 nan 8.190 nan 0.000 0.447 377 H N -0.074 118.943 119.070 -0.089 0.000 2.352 377 H HA -0.134 4.400 4.556 -0.037 0.000 0.299 377 H C 2.036 177.445 175.328 0.135 0.000 1.097 377 H CA 1.991 58.029 56.048 -0.017 0.000 1.311 377 H CB -0.338 29.383 29.762 -0.069 0.000 1.377 377 H HN 0.316 nan 8.280 nan 0.000 0.504 378 L N -0.440 120.816 121.223 0.056 0.000 1.989 378 L HA -0.197 4.119 4.340 -0.039 0.000 0.211 378 L C 2.626 179.569 176.870 0.122 0.000 1.071 378 L CA 1.415 56.292 54.840 0.063 0.000 0.749 378 L CB -0.485 41.728 42.059 0.256 0.000 0.890 378 L HN 0.309 nan 8.230 nan 0.000 0.431 379 L N -0.705 120.649 121.223 0.219 0.000 2.093 379 L HA -0.191 4.126 4.340 -0.039 0.000 0.208 379 L C 2.546 179.588 176.870 0.287 0.000 1.085 379 L CA 1.123 56.110 54.840 0.245 0.000 0.755 379 L CB -0.423 41.779 42.059 0.238 0.000 0.904 379 L HN 0.268 nan 8.230 nan 0.000 0.435 380 E N -0.945 119.385 120.200 0.216 0.000 2.118 380 E HA -0.290 4.037 4.350 -0.039 0.000 0.195 380 E C 2.298 179.131 176.600 0.389 0.000 0.992 380 E CA 1.599 58.170 56.400 0.285 0.000 0.804 380 E CB -0.236 29.558 29.700 0.157 0.000 0.741 380 E HN 0.552 nan 8.360 nan 0.000 0.458 381 C N 0.067 119.436 119.300 0.116 0.000 2.466 381 C HA 0.095 4.532 4.460 -0.039 0.000 0.278 381 C C 2.520 177.623 174.990 0.188 0.000 1.288 381 C CA 1.116 60.177 59.018 0.071 0.000 1.722 381 C CB -0.553 27.075 27.740 -0.188 0.000 2.017 381 C HN 0.434 nan 8.230 nan 0.000 0.488 382 A N 0.357 123.272 122.820 0.157 0.000 2.348 382 A HA 0.181 4.477 4.320 -0.039 0.000 0.224 382 A C 1.843 179.469 177.584 0.070 0.000 1.227 382 A CA 0.355 52.441 52.037 0.081 0.000 0.885 382 A CB -0.770 18.279 19.000 0.082 0.000 0.933 382 A HN 0.899 nan 8.150 nan 0.000 0.506 383 W N -0.475 120.880 121.300 0.091 0.000 2.321 383 W HA -0.236 4.400 4.660 -0.040 0.000 0.306 383 W C 1.129 177.666 176.519 0.029 0.000 1.217 383 W CA 1.400 58.785 57.345 0.068 0.000 1.257 383 W CB -1.102 28.407 29.460 0.081 0.000 1.145 383 W HN 0.303 nan 8.180 nan 0.000 0.509 384 L N 1.764 122.412 121.223 -0.959 0.000 2.131 384 L HA -0.044 4.273 4.340 -0.039 0.000 0.206 384 L C 2.645 179.269 176.870 -0.409 0.000 1.087 384 L CA 1.939 56.226 54.840 -0.921 0.000 0.767 384 L CB -0.850 40.377 42.059 -1.387 0.000 0.917 384 L HN -0.040 nan 8.230 nan 0.000 0.441 385 E N -0.231 119.782 120.200 -0.312 0.000 2.058 385 E HA -0.269 4.058 4.350 -0.039 0.000 0.194 385 E C 2.217 178.756 176.600 -0.101 0.000 0.997 385 E CA 1.912 58.214 56.400 -0.164 0.000 0.801 385 E CB -0.299 29.342 29.700 -0.099 0.000 0.746 385 E HN 0.547 nan 8.360 nan 0.000 0.450 386 I N 1.056 121.579 120.570 -0.077 0.000 2.179 386 I HA -0.285 3.861 4.170 -0.039 0.000 0.242 386 I C 2.423 178.493 176.117 -0.077 0.000 1.088 386 I CA 1.002 62.252 61.300 -0.085 0.000 1.357 386 I CB -0.241 37.712 38.000 -0.078 0.000 1.051 386 I HN 0.090 nan 8.210 nan 0.000 0.409 387 L N -0.382 120.816 121.223 -0.042 0.000 2.046 387 L HA -0.242 4.074 4.340 -0.039 0.000 0.208 387 L C 2.649 179.487 176.870 -0.054 0.000 1.077 387 L CA 1.544 56.377 54.840 -0.013 0.000 0.747 387 L CB -0.449 41.648 42.059 0.062 0.000 0.896 387 L HN 0.295 nan 8.230 nan 0.000 0.432 388 M N -0.816 118.727 119.600 -0.095 0.000 2.132 388 M HA -0.220 4.236 4.480 -0.039 0.000 0.263 388 M C 2.365 178.607 176.300 -0.097 0.000 1.065 388 M CA 1.685 56.907 55.300 -0.131 0.000 1.122 388 M CB -0.200 32.305 32.600 -0.158 0.000 1.365 388 M HN 0.237 nan 8.290 nan 0.000 0.411 389 I N 0.062 120.624 120.570 -0.013 0.000 2.394 389 I HA -0.169 3.978 4.170 -0.039 0.000 0.251 389 I C 2.185 178.467 176.117 0.274 0.000 1.136 389 I CA 1.336 62.715 61.300 0.133 0.000 1.425 389 I CB -0.356 37.771 38.000 0.211 0.000 1.079 389 I HN 0.283 nan 8.210 nan 0.000 0.425 390 G N 1.150 110.069 108.800 0.198 0.000 2.446 390 G HA2 -0.316 3.621 3.960 -0.039 0.000 0.217 390 G HA3 -0.316 3.621 3.960 -0.039 0.000 0.217 390 G C 1.559 176.478 174.900 0.032 0.000 1.168 390 G CA 0.963 46.184 45.100 0.202 0.000 0.771 390 G HN 0.402 nan 8.290 nan 0.000 0.551 391 L N 0.898 122.063 121.223 -0.096 0.000 2.012 391 L HA -0.041 4.276 4.340 -0.039 0.000 0.210 391 L C 2.889 179.595 176.870 -0.273 0.000 1.073 391 L CA 1.600 56.278 54.840 -0.269 0.000 0.748 391 L CB -0.641 41.152 42.059 -0.443 0.000 0.891 391 L HN 0.085 nan 8.230 nan 0.000 0.431 392 V N -0.734 119.042 119.914 -0.230 0.000 2.343 392 V HA -0.316 3.781 4.120 -0.039 0.000 0.247 392 V C 2.213 178.220 176.094 -0.145 0.000 1.051 392 V CA 2.133 64.256 62.300 -0.295 0.000 1.036 392 V CB -1.026 30.506 31.823 -0.485 0.000 0.654 392 V HN 0.756 nan 8.190 nan 0.000 0.451 393 W N 1.336 122.521 121.300 -0.191 0.000 2.333 393 W HA -0.199 4.474 4.660 0.021 0.000 0.316 393 W C 2.587 178.958 176.519 -0.247 0.000 1.215 393 W CA 1.695 58.890 57.345 -0.250 0.000 1.278 393 W CB -0.249 28.659 29.460 -0.921 0.000 1.154 393 W HN 0.160 nan 8.180 nan 0.000 0.486 394 R N 0.128 120.454 120.500 -0.290 0.000 2.193 394 R HA -0.104 4.212 4.340 -0.039 0.000 0.229 394 R C 2.143 178.289 176.300 -0.256 0.000 1.110 394 R CA 1.654 57.562 56.100 -0.320 0.000 0.988 394 R CB -0.412 29.767 30.300 -0.201 0.000 0.871 394 R HN 0.061 nan 8.270 nan 0.000 0.458 395 S N 0.300 115.857 115.700 -0.239 0.000 2.524 395 S HA 0.096 4.542 4.470 -0.039 0.000 0.216 395 S C 1.660 176.187 174.600 -0.120 0.000 0.987 395 S CA 0.008 58.123 58.200 -0.143 0.000 0.909 395 S CB 0.173 63.231 63.200 -0.237 0.000 0.781 395 S HN 0.218 nan 8.310 nan 0.000 0.521 396 M N 1.794 121.251 119.600 -0.238 0.000 2.116 396 M HA -0.235 4.222 4.480 -0.039 0.000 0.255 396 M C 1.989 178.148 176.300 -0.234 0.000 1.075 396 M CA 1.769 56.932 55.300 -0.229 0.000 1.087 396 M CB -0.459 31.915 32.600 -0.378 0.000 1.340 396 M HN 0.475 nan 8.290 nan 0.000 0.402 397 E N -1.281 118.720 120.200 -0.331 0.000 2.437 397 E HA -0.032 4.295 4.350 -0.039 0.000 0.189 397 E C -0.530 175.710 176.600 -0.599 0.000 1.054 397 E CA 0.131 56.265 56.400 -0.443 0.000 0.874 397 E CB -0.190 29.203 29.700 -0.512 0.000 1.011 397 E HN 0.567 nan 8.360 nan 0.000 0.474 398 H N 1.253 120.230 119.070 -0.154 0.000 2.541 398 H HA 0.318 4.850 4.556 -0.040 0.000 0.246 398 H C -2.572 172.691 175.328 -0.109 0.000 1.341 398 H CA -2.288 53.687 56.048 -0.122 0.000 1.469 398 H CB 0.779 30.463 29.762 -0.130 0.000 1.472 398 H HN 0.145 nan 8.280 nan 0.000 0.503 399 P HA 0.064 nan 4.420 nan 0.000 0.265 399 P C 1.218 178.511 177.300 -0.011 0.000 1.193 399 P CA 0.978 64.061 63.100 -0.029 0.000 0.765 399 P CB 0.905 32.582 31.700 -0.037 0.000 0.823 400 G N 1.469 110.256 108.800 -0.021 0.000 2.205 400 G HA2 -0.254 3.682 3.960 -0.039 0.000 0.261 400 G HA3 -0.254 3.682 3.960 -0.039 0.000 0.261 400 G C 0.012 174.905 174.900 -0.011 0.000 0.980 400 G CA 0.189 45.283 45.100 -0.009 0.000 0.632 400 G HN 0.577 nan 8.290 nan 0.000 0.533 401 K N -0.693 119.688 120.400 -0.032 0.000 2.443 401 K HA 0.767 5.063 4.320 -0.039 0.000 0.251 401 K C -0.600 175.907 176.600 -0.155 0.000 0.972 401 K CA -0.948 55.302 56.287 -0.063 0.000 0.833 401 K CB 2.053 34.523 32.500 -0.050 0.000 1.317 401 K HN 0.071 nan 8.250 nan 0.000 0.441 402 L N 2.743 123.831 121.223 -0.224 0.000 2.298 402 L HA 0.410 4.727 4.340 -0.039 0.000 0.284 402 L C -0.556 176.114 176.870 -0.333 0.000 1.013 402 L CA -0.724 53.877 54.840 -0.399 0.000 0.824 402 L CB 1.243 42.891 42.059 -0.684 0.000 1.221 402 L HN 0.428 nan 8.230 nan 0.000 0.418 403 L N 3.303 124.298 121.223 -0.380 0.000 2.387 403 L HA 0.190 4.506 4.340 -0.039 0.000 0.267 403 L C 0.665 177.359 176.870 -0.293 0.000 1.197 403 L CA 0.053 54.696 54.840 -0.328 0.000 1.070 403 L CB -0.085 41.737 42.059 -0.395 0.000 1.349 403 L HN 0.512 nan 8.230 nan 0.000 0.422 404 F N 2.608 122.433 119.950 -0.209 0.000 2.171 404 F HA -0.000 4.506 4.527 -0.035 0.000 0.300 404 F C 1.457 177.170 175.800 -0.146 0.000 1.090 404 F CA 1.174 59.081 58.000 -0.155 0.000 1.293 404 F CB -0.053 38.876 39.000 -0.118 0.000 1.013 404 F HN 0.523 nan 8.300 nan 0.000 0.486 405 A N -1.859 120.958 122.820 -0.005 0.000 2.610 405 A HA 0.503 4.799 4.320 -0.039 0.000 0.291 405 A C -2.118 175.319 177.584 -0.246 0.000 1.086 405 A CA -1.070 50.876 52.037 -0.152 0.000 0.677 405 A CB 0.366 19.301 19.000 -0.109 0.000 1.278 405 A HN -0.167 nan 8.150 nan 0.000 0.414 406 P HA -0.128 nan 4.420 nan 0.000 0.218 406 P C 0.717 177.922 177.300 -0.159 0.000 1.148 406 P CA 1.783 64.677 63.100 -0.343 0.000 0.822 406 P CB 0.068 31.467 31.700 -0.501 0.000 0.784 407 N N -1.046 117.591 118.700 -0.104 0.000 2.235 407 N HA 0.071 4.788 4.740 -0.039 0.000 0.209 407 N C -0.208 175.332 175.510 0.048 0.000 1.122 407 N CA 0.037 53.153 53.050 0.111 0.000 0.845 407 N CB -0.183 38.507 38.487 0.337 0.000 1.004 407 N HN 0.085 nan 8.380 nan 0.000 0.499 408 L N 0.846 122.046 121.223 -0.038 0.000 2.514 408 L HA 0.472 4.789 4.340 -0.039 0.000 0.257 408 L C -1.755 175.094 176.870 -0.035 0.000 1.101 408 L CA -0.737 54.063 54.840 -0.067 0.000 0.911 408 L CB 1.187 43.241 42.059 -0.008 0.000 1.162 408 L HN 0.050 nan 8.230 nan 0.000 0.477 409 L N 4.676 125.855 121.223 -0.074 0.000 2.316 409 L HA 0.647 4.964 4.340 -0.039 0.000 0.280 409 L C -1.446 175.407 176.870 -0.029 0.000 1.006 409 L CA -0.096 54.691 54.840 -0.087 0.000 0.836 409 L CB 1.172 43.131 42.059 -0.168 0.000 1.221 409 L HN 0.413 nan 8.230 nan 0.000 0.418 410 L N 3.957 125.201 121.223 0.035 0.000 2.346 410 L HA 0.573 4.890 4.340 -0.039 0.000 0.276 410 L C -0.601 176.342 176.870 0.122 0.000 1.006 410 L CA -0.985 53.916 54.840 0.102 0.000 0.817 410 L CB 1.878 44.071 42.059 0.224 0.000 1.272 410 L HN 0.600 nan 8.230 nan 0.000 0.421 411 D N 0.468 120.945 120.400 0.128 0.000 2.437 411 D HA 0.218 4.835 4.640 -0.039 0.000 0.259 411 D C 0.977 177.422 176.300 0.242 0.000 1.118 411 D CA -0.904 53.174 54.000 0.131 0.000 1.017 411 D CB 0.761 41.599 40.800 0.064 0.000 1.120 411 D HN 0.532 nan 8.370 nan 0.000 0.541 412 R N 0.301 120.925 120.500 0.208 0.000 2.120 412 R HA -0.160 4.156 4.340 -0.039 0.000 0.234 412 R C 0.800 177.101 176.300 0.001 0.000 1.123 412 R CA 0.992 57.217 56.100 0.208 0.000 0.975 412 R CB -0.567 29.811 30.300 0.130 0.000 0.866 412 R HN 0.294 nan 8.270 nan 0.000 0.446 413 N N 1.156 119.856 118.700 -0.001 0.000 2.188 413 N HA -0.148 4.569 4.740 -0.039 0.000 0.184 413 N C 1.655 177.103 175.510 -0.103 0.000 1.018 413 N CA 1.435 54.456 53.050 -0.048 0.000 0.858 413 N CB -0.157 38.321 38.487 -0.015 0.000 0.989 413 N HN 0.499 nan 8.380 nan 0.000 0.426 414 Q N -0.263 119.481 119.800 -0.092 0.000 2.224 414 Q HA 0.016 4.332 4.340 -0.039 0.000 0.203 414 Q C 2.026 177.790 176.000 -0.393 0.000 0.970 414 Q CA 1.065 56.755 55.803 -0.189 0.000 0.865 414 Q CB -0.185 28.470 28.738 -0.139 0.000 0.922 414 Q HN 0.378 nan 8.270 nan 0.000 0.445 415 G N 1.301 109.743 108.800 -0.598 0.000 2.448 415 G HA2 -0.244 3.692 3.960 -0.039 0.000 0.219 415 G HA3 -0.244 3.692 3.960 -0.039 0.000 0.219 415 G C 1.180 175.691 174.900 -0.648 0.000 1.127 415 G CA 0.413 44.767 45.100 -1.244 0.000 0.766 415 G HN 0.220 nan 8.290 nan 0.000 0.552 416 K N -0.305 119.866 120.400 -0.382 0.000 2.442 416 K HA -0.031 4.266 4.320 -0.039 0.000 0.198 416 K C 2.272 178.763 176.600 -0.183 0.000 1.044 416 K CA 0.443 56.594 56.287 -0.227 0.000 0.948 416 K CB -0.271 32.144 32.500 -0.141 0.000 0.762 416 K HN 0.321 nan 8.250 nan 0.000 0.472 417 C N 0.697 119.863 119.300 -0.223 0.000 2.422 417 C HA -0.028 4.408 4.460 -0.039 0.000 0.279 417 C C 1.183 176.096 174.990 -0.128 0.000 1.305 417 C CA 0.122 59.044 59.018 -0.160 0.000 1.757 417 C CB -0.246 27.369 27.740 -0.210 0.000 1.962 417 C HN 0.056 nan 8.230 nan 0.000 0.499 418 V N 2.099 121.914 119.914 -0.166 0.000 2.398 418 V HA 0.205 4.301 4.120 -0.039 0.000 0.286 418 V C 0.112 176.185 176.094 -0.036 0.000 1.026 418 V CA -0.560 61.692 62.300 -0.079 0.000 0.868 418 V CB 1.219 33.003 31.823 -0.064 0.000 0.982 418 V HN 0.497 nan 8.190 nan 0.000 0.443 419 E N 3.999 124.206 120.200 0.010 0.000 2.415 419 E HA 0.382 4.709 4.350 -0.039 0.000 0.263 419 E C 1.054 177.733 176.600 0.133 0.000 0.995 419 E CA 0.389 56.806 56.400 0.028 0.000 0.915 419 E CB 0.586 30.291 29.700 0.009 0.000 0.951 419 E HN 1.051 nan 8.360 nan 0.000 0.449 420 G N 3.420 112.268 108.800 0.079 0.000 2.179 420 G HA2 -0.386 3.551 3.960 -0.039 0.000 0.260 420 G HA3 -0.386 3.551 3.960 -0.039 0.000 0.260 420 G C 0.582 175.454 174.900 -0.047 0.000 0.977 420 G CA 0.609 45.780 45.100 0.118 0.000 0.641 420 G HN 0.611 nan 8.290 nan 0.000 0.533 421 M N 0.427 119.937 119.600 -0.150 0.000 2.236 421 M HA 0.384 4.841 4.480 -0.039 0.000 0.266 421 M C 2.352 178.483 176.300 -0.283 0.000 1.070 421 M CA 2.186 57.260 55.300 -0.376 0.000 1.137 421 M CB -0.407 31.949 32.600 -0.407 0.000 1.378 421 M HN 0.396 nan 8.290 nan 0.000 0.426 422 V N 0.478 120.233 119.914 -0.264 0.000 2.469 422 V HA -0.292 3.805 4.120 -0.039 0.000 0.251 422 V C 1.845 177.928 176.094 -0.018 0.000 1.064 422 V CA 2.331 64.521 62.300 -0.183 0.000 1.066 422 V CB -0.431 31.304 31.823 -0.147 0.000 0.667 422 V HN 0.569 nan 8.190 nan 0.000 0.461 423 E N -0.036 120.148 120.200 -0.028 0.000 2.072 423 E HA -0.140 4.186 4.350 -0.039 0.000 0.191 423 E C 1.949 178.568 176.600 0.031 0.000 0.985 423 E CA 1.776 58.182 56.400 0.010 0.000 0.801 423 E CB -0.245 29.458 29.700 0.004 0.000 0.750 423 E HN 0.683 nan 8.360 nan 0.000 0.452 424 I N -0.197 120.377 120.570 0.007 0.000 2.202 424 I HA -0.218 3.928 4.170 -0.039 0.000 0.242 424 I C 1.704 177.899 176.117 0.131 0.000 1.091 424 I CA 0.639 61.952 61.300 0.022 0.000 1.368 424 I CB -0.222 37.746 38.000 -0.053 0.000 1.058 424 I HN 0.050 nan 8.210 nan 0.000 0.410 425 F N 1.738 121.645 119.950 -0.073 0.000 2.065 425 F HA -0.302 4.203 4.527 -0.036 0.000 0.298 425 F C 2.346 178.122 175.800 -0.041 0.000 1.112 425 F CA 1.710 59.684 58.000 -0.043 0.000 1.212 425 F CB -0.874 38.106 39.000 -0.034 0.000 0.975 425 F HN 0.145 nan 8.300 nan 0.000 0.476 426 D N -0.445 120.057 120.400 0.170 0.000 2.149 426 D HA -0.211 4.405 4.640 -0.039 0.000 0.198 426 D C 2.413 178.752 176.300 0.065 0.000 0.990 426 D CA 1.384 55.436 54.000 0.088 0.000 0.839 426 D CB -0.408 40.434 40.800 0.071 0.000 0.948 426 D HN 0.288 nan 8.370 nan 0.000 0.460 427 M N -0.272 119.374 119.600 0.077 0.000 2.175 427 M HA -0.070 4.387 4.480 -0.039 0.000 0.264 427 M C 2.249 178.601 176.300 0.086 0.000 1.063 427 M CA 0.824 56.201 55.300 0.128 0.000 1.119 427 M CB -0.095 32.556 32.600 0.086 0.000 1.377 427 M HN -0.005 nan 8.290 nan 0.000 0.415 428 L N -0.057 121.143 121.223 -0.038 0.000 2.056 428 L HA -0.184 4.133 4.340 -0.039 0.000 0.207 428 L C 2.347 179.120 176.870 -0.161 0.000 1.078 428 L CA 1.003 55.756 54.840 -0.145 0.000 0.749 428 L CB -0.569 41.335 42.059 -0.258 0.000 0.901 428 L HN 0.291 nan 8.230 nan 0.000 0.433 429 L N -0.322 120.826 121.223 -0.124 0.000 1.989 429 L HA -0.241 4.075 4.340 -0.039 0.000 0.211 429 L C 2.871 179.691 176.870 -0.084 0.000 1.071 429 L CA 1.390 56.165 54.840 -0.109 0.000 0.749 429 L CB -0.738 41.288 42.059 -0.056 0.000 0.890 429 L HN 0.262 nan 8.230 nan 0.000 0.431 430 A N -0.670 122.124 122.820 -0.043 0.000 1.978 430 A HA -0.199 4.097 4.320 -0.039 0.000 0.220 430 A C 2.322 179.855 177.584 -0.085 0.000 1.170 430 A CA 2.296 54.302 52.037 -0.051 0.000 0.636 430 A CB -0.852 18.123 19.000 -0.041 0.000 0.810 430 A HN 0.447 nan 8.150 nan 0.000 0.448 431 T N -0.766 113.738 114.554 -0.084 0.000 2.777 431 T HA -0.118 4.209 4.350 -0.039 0.000 0.266 431 T C 2.242 176.748 174.700 -0.325 0.000 1.040 431 T CA 1.526 63.525 62.100 -0.169 0.000 1.141 431 T CB -0.365 68.420 68.868 -0.139 0.000 0.868 431 T HN 0.515 nan 8.240 nan 0.000 0.444 432 S N 0.886 116.407 115.700 -0.299 0.000 2.365 432 S HA -0.164 4.283 4.470 -0.039 0.000 0.225 432 S C 2.389 176.942 174.600 -0.078 0.000 1.039 432 S CA 1.736 59.792 58.200 -0.240 0.000 1.033 432 S CB -0.586 62.495 63.200 -0.200 0.000 0.887 432 S HN 0.424 nan 8.310 nan 0.000 0.447 433 S N 0.824 116.486 115.700 -0.064 0.000 2.370 433 S HA -0.097 4.349 4.470 -0.039 0.000 0.226 433 S C 1.922 176.538 174.600 0.027 0.000 1.033 433 S CA 1.535 59.722 58.200 -0.021 0.000 1.011 433 S CB -0.462 62.719 63.200 -0.032 0.000 0.852 433 S HN 0.535 nan 8.310 nan 0.000 0.457 434 R N 0.938 121.459 120.500 0.035 0.000 2.091 434 R HA -0.034 4.283 4.340 -0.039 0.000 0.238 434 R C 1.727 178.170 176.300 0.240 0.000 1.136 434 R CA 1.549 57.709 56.100 0.101 0.000 0.959 434 R CB -1.008 29.343 30.300 0.086 0.000 0.856 434 R HN 0.308 nan 8.270 nan 0.000 0.437 435 F N 0.653 120.610 119.950 0.011 0.000 2.126 435 F HA -0.079 4.444 4.527 -0.007 0.000 0.299 435 F C 2.446 178.253 175.800 0.011 0.000 1.096 435 F CA 1.536 59.559 58.000 0.039 0.000 1.255 435 F CB -0.729 38.305 39.000 0.056 0.000 0.997 435 F HN 0.087 nan 8.300 nan 0.000 0.479 436 R N -0.468 120.135 120.500 0.172 0.000 2.073 436 R HA -0.177 4.139 4.340 -0.039 0.000 0.234 436 R C 2.371 178.693 176.300 0.036 0.000 1.134 436 R CA 1.466 57.598 56.100 0.054 0.000 0.952 436 R CB -0.324 29.979 30.300 0.004 0.000 0.850 436 R HN 0.225 nan 8.270 nan 0.000 0.433 437 M N -0.343 119.282 119.600 0.043 0.000 2.108 437 M HA -0.237 4.219 4.480 -0.039 0.000 0.261 437 M C 2.163 178.478 176.300 0.024 0.000 1.066 437 M CA 1.779 57.094 55.300 0.025 0.000 1.107 437 M CB -0.066 32.548 32.600 0.025 0.000 1.356 437 M HN 0.246 nan 8.290 nan 0.000 0.406 438 M N -0.790 118.835 119.600 0.041 0.000 2.562 438 M HA -0.050 4.407 4.480 -0.039 0.000 0.257 438 M C 0.388 176.692 176.300 0.006 0.000 1.099 438 M CA 0.292 55.605 55.300 0.022 0.000 1.099 438 M CB -0.336 32.279 32.600 0.025 0.000 1.427 438 M HN 0.298 nan 8.290 nan 0.000 0.489 439 N N 1.922 120.630 118.700 0.014 0.000 2.727 439 N HA -0.168 4.548 4.740 -0.039 0.000 0.251 439 N C -0.857 174.661 175.510 0.013 0.000 1.040 439 N CA 0.152 53.207 53.050 0.008 0.000 0.712 439 N CB -1.256 37.230 38.487 -0.001 0.000 0.912 439 N HN 0.267 nan 8.380 nan 0.000 0.545 440 L N 0.865 122.090 121.223 0.004 0.000 2.540 440 L HA 0.088 4.404 4.340 -0.039 0.000 0.276 440 L C 0.469 177.432 176.870 0.154 0.000 1.212 440 L CA 0.846 55.673 54.840 -0.021 0.000 0.893 440 L CB 0.505 42.411 42.059 -0.254 0.000 1.138 440 L HN 0.206 nan 8.230 nan 0.000 0.491 441 Q N 3.563 123.411 119.800 0.080 0.000 2.235 441 Q HA 0.311 4.628 4.340 -0.039 0.000 0.256 441 Q C 1.005 177.016 176.000 0.019 0.000 0.951 441 Q CA 0.248 56.128 55.803 0.129 0.000 0.890 441 Q CB 1.478 30.244 28.738 0.046 0.000 1.279 441 Q HN 0.881 nan 8.270 nan 0.000 0.444 442 G N 1.667 110.520 108.800 0.087 0.000 2.450 442 G HA2 -0.289 3.647 3.960 -0.039 0.000 0.220 442 G HA3 -0.289 3.647 3.960 -0.039 0.000 0.220 442 G C 0.962 175.776 174.900 -0.144 0.000 1.130 442 G CA 0.826 45.803 45.100 -0.206 0.000 0.760 442 G HN 0.552 nan 8.290 nan 0.000 0.557 443 E N 0.528 120.697 120.200 -0.052 0.000 2.110 443 E HA -0.034 4.292 4.350 -0.039 0.000 0.193 443 E C 2.424 178.973 176.600 -0.085 0.000 0.988 443 E CA 1.160 57.531 56.400 -0.049 0.000 0.804 443 E CB -0.090 29.604 29.700 -0.010 0.000 0.745 443 E HN 0.611 nan 8.360 nan 0.000 0.458 444 E N -0.310 119.832 120.200 -0.096 0.000 2.072 444 E HA -0.132 4.195 4.350 -0.039 0.000 0.190 444 E C 1.791 178.292 176.600 -0.165 0.000 0.982 444 E CA 0.658 56.992 56.400 -0.110 0.000 0.803 444 E CB -0.205 29.436 29.700 -0.098 0.000 0.755 444 E HN 0.234 nan 8.360 nan 0.000 0.453 445 F N 2.163 121.860 119.950 -0.422 0.000 2.091 445 F HA -0.248 4.249 4.527 -0.050 0.000 0.299 445 F C 2.183 177.768 175.800 -0.358 0.000 1.103 445 F CA 1.689 59.369 58.000 -0.533 0.000 1.228 445 F CB -0.526 37.786 39.000 -1.146 0.000 0.984 445 F HN -0.083 nan 8.300 nan 0.000 0.477 446 V N -1.705 117.863 119.914 -0.578 0.000 2.515 446 V HA -0.225 3.872 4.120 -0.039 0.000 0.250 446 V C 2.405 178.316 176.094 -0.305 0.000 1.058 446 V CA 1.611 63.581 62.300 -0.552 0.000 1.064 446 V CB -1.905 29.775 31.823 -0.239 0.000 0.675 446 V HN 0.534 nan 8.190 nan 0.000 0.461 447 C N 0.309 119.484 119.300 -0.210 0.000 2.432 447 C HA 0.000 4.437 4.460 -0.039 0.000 0.277 447 C C 2.768 177.686 174.990 -0.121 0.000 1.249 447 C CA 1.266 60.211 59.018 -0.122 0.000 1.725 447 C CB -1.196 26.494 27.740 -0.084 0.000 2.028 447 C HN 0.601 nan 8.230 nan 0.000 0.477 448 L N 0.692 121.818 121.223 -0.161 0.000 2.046 448 L HA -0.186 4.131 4.340 -0.039 0.000 0.208 448 L C 2.648 179.446 176.870 -0.119 0.000 1.077 448 L CA 1.654 56.430 54.840 -0.108 0.000 0.747 448 L CB -0.696 41.316 42.059 -0.078 0.000 0.896 448 L HN 0.402 nan 8.230 nan 0.000 0.432 449 K N -0.343 119.891 120.400 -0.276 0.000 2.148 449 K HA -0.133 4.164 4.320 -0.039 0.000 0.204 449 K C 2.194 178.825 176.600 0.051 0.000 1.050 449 K CA 1.381 57.527 56.287 -0.236 0.000 0.942 449 K CB 0.097 32.233 32.500 -0.607 0.000 0.724 449 K HN 0.100 nan 8.250 nan 0.000 0.446 450 S N 0.674 116.419 115.700 0.075 0.000 2.406 450 S HA 0.005 4.452 4.470 -0.039 0.000 0.228 450 S C 1.735 176.352 174.600 0.028 0.000 1.020 450 S CA 0.737 59.003 58.200 0.111 0.000 0.965 450 S CB -0.094 63.116 63.200 0.017 0.000 0.798 450 S HN 0.255 nan 8.310 nan 0.000 0.488 451 I N 1.221 121.791 120.570 -0.001 0.000 2.226 451 I HA -0.181 3.966 4.170 -0.039 0.000 0.245 451 I C 1.934 178.052 176.117 0.002 0.000 1.100 451 I CA 1.130 62.425 61.300 -0.009 0.000 1.374 451 I CB -0.326 37.669 38.000 -0.009 0.000 1.057 451 I HN 0.253 nan 8.210 nan 0.000 0.413 452 I N 0.095 120.677 120.570 0.020 0.000 2.163 452 I HA -0.319 3.828 4.170 -0.039 0.000 0.243 452 I C 2.523 178.667 176.117 0.045 0.000 1.085 452 I CA 1.248 62.564 61.300 0.027 0.000 1.347 452 I CB -0.336 37.680 38.000 0.027 0.000 1.044 452 I HN 0.231 nan 8.210 nan 0.000 0.408 453 L N 0.714 122.000 121.223 0.105 0.000 2.013 453 L HA -0.227 4.089 4.340 -0.039 0.000 0.212 453 L C 2.254 179.164 176.870 0.066 0.000 1.073 453 L CA 2.013 56.924 54.840 0.119 0.000 0.753 453 L CB -0.454 41.676 42.059 0.118 0.000 0.890 453 L HN 0.148 nan 8.230 nan 0.000 0.432 454 L N -0.879 120.355 121.223 0.018 0.000 2.179 454 L HA -0.088 4.228 4.340 -0.039 0.000 0.208 454 L C 2.212 178.996 176.870 -0.144 0.000 1.096 454 L CA 1.269 56.089 54.840 -0.034 0.000 0.779 454 L CB -0.536 41.487 42.059 -0.060 0.000 0.922 454 L HN 0.424 nan 8.230 nan 0.000 0.443 455 N N -0.633 117.992 118.700 -0.125 0.000 2.305 455 N HA -0.101 4.615 4.740 -0.039 0.000 0.179 455 N C 1.893 177.282 175.510 -0.201 0.000 1.019 455 N CA 1.072 54.008 53.050 -0.191 0.000 0.869 455 N CB 0.149 38.582 38.487 -0.091 0.000 1.000 455 N HN -0.036 nan 8.380 nan 0.000 0.431 456 S N -0.906 114.734 115.700 -0.101 0.000 2.374 456 S HA -0.099 4.348 4.470 -0.039 0.000 0.227 456 S C 1.668 176.207 174.600 -0.103 0.000 1.037 456 S CA 1.476 59.637 58.200 -0.066 0.000 1.024 456 S CB -0.805 62.383 63.200 -0.020 0.000 0.861 456 S HN 0.626 nan 8.310 nan 0.000 0.456 457 G N -0.145 108.556 108.800 -0.165 0.000 3.042 457 G HA2 0.125 4.061 3.960 -0.039 0.000 0.212 457 G HA3 0.125 4.061 3.960 -0.039 0.000 0.212 457 G C 1.099 175.875 174.900 -0.206 0.000 1.166 457 G CA 0.048 45.015 45.100 -0.222 0.000 0.767 457 G HN 0.385 nan 8.290 nan 0.000 0.546 458 V N -0.027 119.600 119.914 -0.479 0.000 2.626 458 V HA -0.061 4.035 4.120 -0.039 0.000 0.252 458 V C 1.831 177.466 176.094 -0.766 0.000 1.067 458 V CA 1.283 63.038 62.300 -0.908 0.000 1.081 458 V CB -0.382 30.860 31.823 -0.968 0.000 0.686 458 V HN 0.485 nan 8.190 nan 0.000 0.468 459 Y N 0.041 120.272 120.300 -0.114 0.000 2.457 459 Y HA 0.188 4.715 4.550 -0.038 0.000 0.263 459 Y C 2.237 178.207 175.900 0.117 0.000 1.164 459 Y CA 0.608 58.710 58.100 0.003 0.000 1.274 459 Y CB -0.768 37.711 38.460 0.031 0.000 1.097 459 Y HN 0.275 nan 8.280 nan 0.000 0.523 460 T N -0.517 114.241 114.554 0.341 0.000 3.169 460 T HA 0.115 4.441 4.350 -0.039 0.000 0.250 460 T C 0.493 175.360 174.700 0.280 0.000 1.111 460 T CA -0.082 62.231 62.100 0.356 0.000 1.010 460 T CB -0.643 68.528 68.868 0.505 0.000 0.984 460 T HN 0.032 nan 8.240 nan 0.000 0.537 461 F N 0.799 120.794 119.950 0.076 0.000 2.480 461 F HA 0.240 4.745 4.527 -0.037 0.000 0.319 461 F C 1.000 176.815 175.800 0.025 0.000 1.230 461 F CA -1.088 56.922 58.000 0.017 0.000 1.285 461 F CB 0.423 39.472 39.000 0.081 0.000 1.208 461 F HN -0.028 nan 8.300 nan 0.000 0.579 462 L N -0.096 121.231 121.223 0.173 0.000 2.464 462 L HA 0.435 4.751 4.340 -0.039 0.000 0.264 462 L C -0.507 176.436 176.870 0.122 0.000 1.062 462 L CA -0.426 54.484 54.840 0.116 0.000 0.935 462 L CB 1.749 43.834 42.059 0.043 0.000 1.603 462 L HN 0.423 nan 8.230 nan 0.000 0.528 463 S N -0.123 115.622 115.700 0.076 0.000 2.756 463 S HA 0.253 4.700 4.470 -0.039 0.000 0.303 463 S C -0.192 174.428 174.600 0.032 0.000 1.135 463 S CA -0.172 58.069 58.200 0.069 0.000 1.066 463 S CB 1.215 64.459 63.200 0.074 0.000 1.008 463 S HN 0.462 nan 8.310 nan 0.000 0.482 464 S N 3.564 119.276 115.700 0.020 0.000 2.312 464 S HA 0.380 4.826 4.470 -0.039 0.000 0.211 464 S C 0.728 175.331 174.600 0.005 0.000 1.315 464 S CA 0.215 58.414 58.200 -0.002 0.000 1.267 464 S CB -1.108 62.075 63.200 -0.029 0.000 1.072 464 S HN 1.091 nan 8.310 nan 0.000 0.490 465 T N 0.394 114.958 114.554 0.017 0.000 10.310 465 T HA -0.340 3.987 4.350 -0.039 0.000 0.612 465 T C 0.952 175.667 174.700 0.025 0.000 1.249 465 T CA 0.815 62.927 62.100 0.019 0.000 3.258 465 T CB -1.529 67.345 68.868 0.009 0.000 2.548 465 T HN 0.513 nan 8.240 nan 0.000 0.326 466 L N 1.990 123.224 121.223 0.018 0.000 2.054 466 L HA -0.161 4.156 4.340 -0.039 0.000 0.220 466 L C 2.820 179.703 176.870 0.022 0.000 1.081 466 L CA 3.074 57.926 54.840 0.020 0.000 0.780 466 L CB -1.017 41.048 42.059 0.010 0.000 0.893 466 L HN 0.757 nan 8.230 nan 0.000 0.438 467 K N -1.053 119.351 120.400 0.007 0.000 1.987 467 K HA -0.174 4.122 4.320 -0.039 0.000 0.216 467 K C 2.011 178.621 176.600 0.018 0.000 1.051 467 K CA 2.249 58.533 56.287 -0.005 0.000 0.942 467 K CB -0.499 31.983 32.500 -0.030 0.000 0.722 467 K HN 0.371 nan 8.250 nan 0.000 0.444 468 S N 0.644 116.364 115.700 0.035 0.000 2.387 468 S HA -0.053 4.393 4.470 -0.039 0.000 0.226 468 S C 1.848 176.543 174.600 0.159 0.000 1.026 468 S CA 0.824 59.080 58.200 0.094 0.000 0.972 468 S CB -0.211 63.046 63.200 0.096 0.000 0.814 468 S HN 0.038 nan 8.310 nan 0.000 0.477 469 L N 1.962 123.254 121.223 0.115 0.000 2.012 469 L HA -0.060 4.256 4.340 -0.039 0.000 0.210 469 L C 2.406 179.348 176.870 0.121 0.000 1.073 469 L CA 1.613 56.524 54.840 0.119 0.000 0.748 469 L CB -0.921 41.188 42.059 0.084 0.000 0.891 469 L HN 0.143 nan 8.230 nan 0.000 0.431 470 E N -0.534 119.722 120.200 0.093 0.000 2.208 470 E HA -0.121 4.206 4.350 -0.039 0.000 0.193 470 E C 2.116 178.784 176.600 0.114 0.000 0.988 470 E CA 0.429 56.881 56.400 0.088 0.000 0.828 470 E CB -0.140 29.590 29.700 0.050 0.000 0.763 470 E HN 0.489 nan 8.360 nan 0.000 0.478 471 E N 0.612 120.890 120.200 0.129 0.000 2.106 471 E HA -0.153 4.173 4.350 -0.039 0.000 0.192 471 E C 1.943 178.668 176.600 0.208 0.000 0.984 471 E CA 0.812 57.320 56.400 0.181 0.000 0.806 471 E CB 0.025 29.858 29.700 0.223 0.000 0.750 471 E HN 0.046 nan 8.360 nan 0.000 0.458 472 K N 1.335 121.844 120.400 0.181 0.000 2.025 472 K HA -0.134 4.163 4.320 -0.039 0.000 0.207 472 K C 1.705 178.349 176.600 0.073 0.000 1.049 472 K CA 1.510 57.831 56.287 0.057 0.000 0.933 472 K CB -0.234 32.349 32.500 0.140 0.000 0.714 472 K HN -0.097 nan 8.250 nan 0.000 0.438 473 D N -0.631 119.861 120.400 0.154 0.000 2.106 473 D HA -0.227 4.390 4.640 -0.039 0.000 0.191 473 D C 1.851 178.230 176.300 0.133 0.000 0.997 473 D CA 1.478 55.576 54.000 0.164 0.000 0.834 473 D CB -0.228 40.651 40.800 0.132 0.000 0.956 473 D HN 0.357 nan 8.370 nan 0.000 0.448 474 H N 0.376 119.466 119.070 0.033 0.000 2.289 474 H HA -0.135 4.400 4.556 -0.035 0.000 0.296 474 H C 2.367 177.684 175.328 -0.019 0.000 1.091 474 H CA 1.530 57.584 56.048 0.010 0.000 1.274 474 H CB -0.401 29.363 29.762 0.003 0.000 1.364 474 H HN 0.196 nan 8.280 nan 0.000 0.490 475 I N 0.205 120.699 120.570 -0.127 0.000 2.194 475 I HA -0.325 3.822 4.170 -0.039 0.000 0.246 475 I C 2.378 178.338 176.117 -0.262 0.000 1.093 475 I CA 1.752 62.897 61.300 -0.259 0.000 1.355 475 I CB -0.483 37.328 38.000 -0.315 0.000 1.046 475 I HN 0.389 nan 8.210 nan 0.000 0.413 476 H N -0.481 118.534 119.070 -0.092 0.000 2.395 476 H HA -0.078 4.453 4.556 -0.042 0.000 0.299 476 H C 2.387 177.672 175.328 -0.071 0.000 1.070 476 H CA 0.742 56.751 56.048 -0.066 0.000 1.356 476 H CB 0.116 29.866 29.762 -0.019 0.000 1.401 476 H HN 0.060 nan 8.280 nan 0.000 0.524 477 R N 0.154 120.668 120.500 0.024 0.000 2.091 477 R HA -0.120 4.197 4.340 -0.039 0.000 0.238 477 R C 2.235 178.487 176.300 -0.080 0.000 1.136 477 R CA 1.122 57.206 56.100 -0.027 0.000 0.959 477 R CB -0.517 29.760 30.300 -0.038 0.000 0.856 477 R HN 0.152 nan 8.270 nan 0.000 0.437 478 V N 0.517 120.326 119.914 -0.175 0.000 2.358 478 V HA -0.194 3.903 4.120 -0.039 0.000 0.246 478 V C 2.215 178.253 176.094 -0.093 0.000 1.047 478 V CA 1.583 63.780 62.300 -0.170 0.000 1.035 478 V CB -0.465 31.199 31.823 -0.265 0.000 0.658 478 V HN 0.255 nan 8.190 nan 0.000 0.452 479 L N -0.060 121.120 121.223 -0.072 0.000 2.042 479 L HA -0.236 4.081 4.340 -0.039 0.000 0.210 479 L C 2.396 179.265 176.870 -0.003 0.000 1.076 479 L CA 1.743 56.569 54.840 -0.024 0.000 0.749 479 L CB -0.746 41.324 42.059 0.019 0.000 0.893 479 L HN 0.333 nan 8.230 nan 0.000 0.432 480 D N -0.045 120.359 120.400 0.008 0.000 2.149 480 D HA -0.167 4.449 4.640 -0.039 0.000 0.198 480 D C 2.210 178.506 176.300 -0.006 0.000 0.990 480 D CA 1.060 55.065 54.000 0.008 0.000 0.839 480 D CB -0.043 40.764 40.800 0.011 0.000 0.948 480 D HN 0.264 nan 8.370 nan 0.000 0.460 481 K N 0.115 120.501 120.400 -0.023 0.000 2.097 481 K HA -0.055 4.242 4.320 -0.039 0.000 0.206 481 K C 2.256 178.839 176.600 -0.028 0.000 1.049 481 K CA 0.650 56.919 56.287 -0.030 0.000 0.933 481 K CB -0.057 32.416 32.500 -0.045 0.000 0.717 481 K HN 0.238 nan 8.250 nan 0.000 0.442 482 I N 0.876 121.429 120.570 -0.028 0.000 2.353 482 I HA -0.214 3.933 4.170 -0.039 0.000 0.248 482 I C 2.153 178.264 176.117 -0.010 0.000 1.119 482 I CA 1.039 62.324 61.300 -0.025 0.000 1.417 482 I CB -0.514 37.467 38.000 -0.032 0.000 1.078 482 I HN 0.129 nan 8.210 nan 0.000 0.421 483 T N 0.385 114.939 114.554 -0.001 0.000 2.652 483 T HA -0.205 4.121 4.350 -0.039 0.000 0.267 483 T C 1.508 176.219 174.700 0.018 0.000 1.039 483 T CA 1.785 63.893 62.100 0.012 0.000 1.153 483 T CB -0.370 68.510 68.868 0.020 0.000 0.863 483 T HN 0.307 nan 8.240 nan 0.000 0.428 484 D N 0.759 121.167 120.400 0.014 0.000 2.149 484 D HA -0.073 4.543 4.640 -0.039 0.000 0.198 484 D C 2.309 178.630 176.300 0.035 0.000 0.990 484 D CA 1.218 55.230 54.000 0.020 0.000 0.839 484 D CB -0.609 40.191 40.800 -0.001 0.000 0.948 484 D HN 0.351 nan 8.370 nan 0.000 0.460 485 T N 0.818 115.382 114.554 0.017 0.000 2.770 485 T HA -0.015 4.311 4.350 -0.039 0.000 0.263 485 T C 2.235 176.978 174.700 0.072 0.000 1.039 485 T CA 0.337 62.459 62.100 0.035 0.000 1.142 485 T CB -0.221 68.645 68.868 -0.004 0.000 0.868 485 T HN 0.100 nan 8.240 nan 0.000 0.435 486 L N 0.674 121.916 121.223 0.031 0.000 1.989 486 L HA -0.115 4.201 4.340 -0.039 0.000 0.211 486 L C 2.519 179.400 176.870 0.018 0.000 1.071 486 L CA 1.052 55.900 54.840 0.014 0.000 0.749 486 L CB -0.565 41.493 42.059 -0.002 0.000 0.890 486 L HN 0.233 nan 8.230 nan 0.000 0.431 487 I N -0.411 120.175 120.570 0.027 0.000 2.151 487 I HA -0.363 3.784 4.170 -0.039 0.000 0.243 487 I C 2.535 178.665 176.117 0.022 0.000 1.080 487 I CA 1.881 63.187 61.300 0.010 0.000 1.339 487 I CB -1.410 36.603 38.000 0.023 0.000 1.039 487 I HN 0.413 nan 8.210 nan 0.000 0.409 488 H N 1.084 120.137 119.070 -0.027 0.000 2.353 488 H HA -0.169 4.345 4.556 -0.070 0.000 0.298 488 H C 2.223 177.536 175.328 -0.026 0.000 1.103 488 H CA 1.849 57.882 56.048 -0.024 0.000 1.293 488 H CB -0.235 29.516 29.762 -0.018 0.000 1.372 488 H HN 0.243 nan 8.280 nan 0.000 0.501 489 L N -0.636 120.552 121.223 -0.060 0.000 2.056 489 L HA -0.164 4.153 4.340 -0.039 0.000 0.207 489 L C 2.604 179.400 176.870 -0.123 0.000 1.078 489 L CA 1.492 56.267 54.840 -0.109 0.000 0.749 489 L CB -0.277 41.771 42.059 -0.017 0.000 0.901 489 L HN 0.399 nan 8.230 nan 0.000 0.433 490 M N -1.079 118.467 119.600 -0.090 0.000 2.254 490 M HA -0.121 4.335 4.480 -0.039 0.000 0.265 490 M C 2.454 178.692 176.300 -0.105 0.000 1.066 490 M CA 1.560 56.808 55.300 -0.086 0.000 1.123 490 M CB -0.470 32.085 32.600 -0.075 0.000 1.388 490 M HN 0.286 nan 8.290 nan 0.000 0.425 491 A N 0.634 123.378 122.820 -0.126 0.000 1.898 491 A HA -0.175 4.122 4.320 -0.039 0.000 0.216 491 A C 2.127 179.625 177.584 -0.144 0.000 1.181 491 A CA 1.879 53.842 52.037 -0.124 0.000 0.620 491 A CB -0.512 18.423 19.000 -0.108 0.000 0.819 491 A HN 0.347 nan 8.150 nan 0.000 0.442 492 K N 0.129 120.394 120.400 -0.226 0.000 2.209 492 K HA 0.044 4.340 4.320 -0.039 0.000 0.204 492 K C 1.615 178.142 176.600 -0.122 0.000 1.048 492 K CA 1.303 57.465 56.287 -0.207 0.000 0.940 492 K CB -0.343 31.966 32.500 -0.318 0.000 0.729 492 K HN 0.339 nan 8.250 nan 0.000 0.451 493 A N -0.450 122.305 122.820 -0.108 0.000 2.238 493 A HA 0.251 4.547 4.320 -0.039 0.000 0.208 493 A C 1.410 178.959 177.584 -0.059 0.000 1.177 493 A CA 0.703 52.698 52.037 -0.070 0.000 0.804 493 A CB -0.602 18.362 19.000 -0.061 0.000 0.823 493 A HN 0.512 nan 8.150 nan 0.000 0.482 494 G N -1.670 107.091 108.800 -0.066 0.000 2.143 494 G HA2 -0.196 3.740 3.960 -0.039 0.000 0.249 494 G HA3 -0.196 3.740 3.960 -0.039 0.000 0.249 494 G C -0.026 174.844 174.900 -0.051 0.000 0.981 494 G CA 0.227 45.295 45.100 -0.053 0.000 0.665 494 G HN 0.368 nan 8.290 nan 0.000 0.528 495 L N 1.983 123.170 121.223 -0.059 0.000 2.456 495 L HA 0.470 4.787 4.340 -0.039 0.000 0.272 495 L C 1.783 178.614 176.870 -0.065 0.000 1.189 495 L CA 0.926 55.730 54.840 -0.059 0.000 0.846 495 L CB 0.493 42.512 42.059 -0.067 0.000 1.111 495 L HN 0.462 nan 8.230 nan 0.000 0.475 496 T N -0.172 114.349 114.554 -0.055 0.000 2.748 496 T HA 0.084 4.411 4.350 -0.039 0.000 0.304 496 T C 1.188 175.835 174.700 -0.088 0.000 1.041 496 T CA -0.489 61.580 62.100 -0.052 0.000 1.033 496 T CB 0.407 69.258 68.868 -0.029 0.000 0.995 496 T HN 0.467 nan 8.240 nan 0.000 0.536 497 L N 0.752 121.931 121.223 -0.073 0.000 2.012 497 L HA -0.091 4.226 4.340 -0.039 0.000 0.210 497 L C 2.990 179.747 176.870 -0.188 0.000 1.073 497 L CA 2.209 56.973 54.840 -0.127 0.000 0.748 497 L CB -1.267 40.796 42.059 0.006 0.000 0.891 497 L HN 0.982 nan 8.230 nan 0.000 0.431 498 Q N -1.130 118.672 119.800 0.004 0.000 2.061 498 Q HA -0.278 4.039 4.340 -0.039 0.000 0.204 498 Q C 2.187 178.199 176.000 0.021 0.000 0.984 498 Q CA 2.100 57.960 55.803 0.095 0.000 0.846 498 Q CB -0.170 28.609 28.738 0.069 0.000 0.902 498 Q HN 0.667 nan 8.270 nan 0.000 0.421 499 Q N -0.179 119.600 119.800 -0.035 0.000 2.124 499 Q HA -0.214 4.102 4.340 -0.039 0.000 0.202 499 Q C 2.162 178.113 176.000 -0.082 0.000 0.977 499 Q CA 1.607 57.384 55.803 -0.042 0.000 0.850 499 Q CB 0.012 28.724 28.738 -0.042 0.000 0.901 499 Q HN 0.510 nan 8.270 nan 0.000 0.429 500 Q N -0.403 119.288 119.800 -0.181 0.000 2.020 500 Q HA -0.206 4.111 4.340 -0.039 0.000 0.202 500 Q C 1.741 177.626 176.000 -0.193 0.000 0.982 500 Q CA 1.763 57.428 55.803 -0.231 0.000 0.838 500 Q CB -0.154 28.375 28.738 -0.349 0.000 0.899 500 Q HN 0.633 nan 8.270 nan 0.000 0.423 501 H N -0.148 118.921 119.070 -0.002 0.000 2.428 501 H HA -0.056 4.479 4.556 -0.036 0.000 0.296 501 H C 2.048 177.376 175.328 0.001 0.000 1.062 501 H CA 0.982 57.030 56.048 0.000 0.000 1.350 501 H CB 0.092 29.855 29.762 0.000 0.000 1.403 501 H HN 0.251 nan 8.280 nan 0.000 0.533 502 Q N 0.479 120.340 119.800 0.102 0.000 2.084 502 Q HA -0.138 4.178 4.340 -0.039 0.000 0.202 502 Q C 2.347 178.367 176.000 0.033 0.000 0.978 502 Q CA 1.139 56.978 55.803 0.059 0.000 0.844 502 Q CB 0.010 28.772 28.738 0.040 0.000 0.898 502 Q HN 0.377 nan 8.270 nan 0.000 0.426 503 R N 0.446 120.952 120.500 0.010 0.000 2.090 503 R HA -0.137 4.179 4.340 -0.039 0.000 0.228 503 R C 2.245 178.549 176.300 0.007 0.000 1.110 503 R CA 0.706 56.806 56.100 -0.000 0.000 0.973 503 R CB -0.189 30.099 30.300 -0.020 0.000 0.869 503 R HN 0.202 nan 8.270 nan 0.000 0.440 504 L N 0.798 122.028 121.223 0.013 0.000 2.012 504 L HA -0.132 4.184 4.340 -0.039 0.000 0.210 504 L C 2.208 179.098 176.870 0.033 0.000 1.073 504 L CA 2.284 57.137 54.840 0.023 0.000 0.748 504 L CB -0.734 41.350 42.059 0.041 0.000 0.891 504 L HN 0.238 nan 8.230 nan 0.000 0.431 505 A N -1.090 121.756 122.820 0.043 0.000 1.877 505 A HA -0.266 4.031 4.320 -0.039 0.000 0.216 505 A C 2.172 179.779 177.584 0.037 0.000 1.186 505 A CA 1.808 53.869 52.037 0.041 0.000 0.620 505 A CB -0.669 18.357 19.000 0.042 0.000 0.822 505 A HN 0.657 nan 8.150 nan 0.000 0.443 506 Q N -0.343 119.476 119.800 0.032 0.000 2.096 506 Q HA -0.131 4.185 4.340 -0.039 0.000 0.204 506 Q C 2.052 178.079 176.000 0.045 0.000 0.982 506 Q CA 1.622 57.445 55.803 0.034 0.000 0.850 506 Q CB -0.372 28.382 28.738 0.026 0.000 0.901 506 Q HN 0.679 nan 8.270 nan 0.000 0.422 507 L N -0.091 121.152 121.223 0.034 0.000 2.072 507 L HA -0.156 4.161 4.340 -0.039 0.000 0.205 507 L C 2.177 179.082 176.870 0.058 0.000 1.079 507 L CA 0.838 55.699 54.840 0.035 0.000 0.752 507 L CB -0.279 41.778 42.059 -0.003 0.000 0.906 507 L HN 0.271 nan 8.230 nan 0.000 0.436 508 L N -0.667 120.585 121.223 0.048 0.000 2.156 508 L HA -0.167 4.149 4.340 -0.039 0.000 0.208 508 L C 2.411 179.321 176.870 0.067 0.000 1.095 508 L CA 0.746 55.618 54.840 0.054 0.000 0.770 508 L CB -0.334 41.752 42.059 0.044 0.000 0.914 508 L HN 0.272 nan 8.230 nan 0.000 0.439 509 L N -0.420 120.842 121.223 0.064 0.000 2.191 509 L HA -0.203 4.113 4.340 -0.039 0.000 0.212 509 L C 2.499 179.424 176.870 0.093 0.000 1.103 509 L CA 0.603 55.482 54.840 0.066 0.000 0.769 509 L CB -0.399 41.689 42.059 0.048 0.000 0.908 509 L HN 0.251 nan 8.230 nan 0.000 0.438 510 I N 0.162 120.803 120.570 0.118 0.000 2.264 510 I HA -0.287 3.860 4.170 -0.039 0.000 0.248 510 I C 2.484 178.707 176.117 0.178 0.000 1.111 510 I CA 1.571 62.976 61.300 0.175 0.000 1.382 510 I CB -1.015 37.141 38.000 0.260 0.000 1.060 510 I HN 0.295 nan 8.210 nan 0.000 0.418 511 L N 0.093 121.397 121.223 0.136 0.000 2.127 511 L HA -0.210 4.106 4.340 -0.039 0.000 0.211 511 L C 2.704 179.631 176.870 0.095 0.000 1.089 511 L CA 1.499 56.403 54.840 0.106 0.000 0.757 511 L CB -0.755 41.351 42.059 0.079 0.000 0.899 511 L HN 0.283 nan 8.230 nan 0.000 0.434 512 S N -0.987 114.776 115.700 0.104 0.000 2.383 512 S HA -0.255 4.191 4.470 -0.039 0.000 0.227 512 S C 2.099 176.777 174.600 0.129 0.000 1.026 512 S CA 1.062 59.321 58.200 0.098 0.000 0.981 512 S CB -0.392 62.857 63.200 0.082 0.000 0.818 512 S HN 0.532 nan 8.310 nan 0.000 0.472 513 H N 0.318 119.417 119.070 0.049 0.000 2.423 513 H HA 0.061 4.592 4.556 -0.042 0.000 0.297 513 H C 2.018 177.385 175.328 0.066 0.000 1.075 513 H CA 1.564 57.645 56.048 0.056 0.000 1.342 513 H CB -0.082 29.698 29.762 0.029 0.000 1.395 513 H HN 0.461 nan 8.280 nan 0.000 0.530 514 I N 0.304 120.881 120.570 0.013 0.000 2.252 514 I HA -0.223 3.924 4.170 -0.039 0.000 0.245 514 I C 2.813 178.882 176.117 -0.080 0.000 1.102 514 I CA 0.786 62.047 61.300 -0.065 0.000 1.385 514 I CB -0.196 37.808 38.000 0.008 0.000 1.064 514 I HN 0.112 nan 8.210 nan 0.000 0.414 515 R N 0.718 121.208 120.500 -0.017 0.000 2.096 515 R HA -0.278 4.038 4.340 -0.039 0.000 0.240 515 R C 2.401 178.687 176.300 -0.023 0.000 1.139 515 R CA 2.023 58.116 56.100 -0.012 0.000 0.952 515 R CB -0.791 29.532 30.300 0.038 0.000 0.854 515 R HN 0.372 nan 8.270 nan 0.000 0.436 516 H N -0.414 118.593 119.070 -0.106 0.000 2.319 516 H HA -0.086 4.446 4.556 -0.040 0.000 0.299 516 H C 1.896 177.122 175.328 -0.170 0.000 1.092 516 H CA 2.623 58.600 56.048 -0.117 0.000 1.302 516 H CB -0.152 29.544 29.762 -0.111 0.000 1.373 516 H HN 0.202 nan 8.280 nan 0.000 0.497 517 M N -1.022 118.423 119.600 -0.259 0.000 2.117 517 M HA -0.194 4.262 4.480 -0.039 0.000 0.262 517 M C 2.651 178.799 176.300 -0.254 0.000 1.065 517 M CA 1.739 56.861 55.300 -0.297 0.000 1.114 517 M CB -0.244 32.171 32.600 -0.309 0.000 1.361 517 M HN 0.333 nan 8.290 nan 0.000 0.408 518 S N 0.667 116.227 115.700 -0.233 0.000 2.356 518 S HA -0.153 4.294 4.470 -0.039 0.000 0.223 518 S C 1.626 176.072 174.600 -0.257 0.000 1.032 518 S CA 1.563 59.602 58.200 -0.267 0.000 1.005 518 S CB -0.308 62.732 63.200 -0.266 0.000 0.867 518 S HN 0.439 nan 8.310 nan 0.000 0.449 519 N N 1.600 120.176 118.700 -0.206 0.000 2.094 519 N HA -0.070 4.647 4.740 -0.039 0.000 0.191 519 N C 1.716 177.120 175.510 -0.177 0.000 1.023 519 N CA 1.188 54.138 53.050 -0.166 0.000 0.857 519 N CB -0.317 38.095 38.487 -0.125 0.000 1.013 519 N HN 0.443 nan 8.380 nan 0.000 0.426 520 K N 0.169 120.422 120.400 -0.245 0.000 2.103 520 K HA 0.061 4.358 4.320 -0.039 0.000 0.204 520 K C 2.055 178.605 176.600 -0.083 0.000 1.052 520 K CA 0.824 57.000 56.287 -0.185 0.000 0.945 520 K CB -0.617 31.721 32.500 -0.271 0.000 0.722 520 K HN 0.235 nan 8.250 nan 0.000 0.443 521 G N 1.166 109.897 108.800 -0.115 0.000 2.432 521 G HA2 -0.255 3.682 3.960 -0.039 0.000 0.219 521 G HA3 -0.255 3.682 3.960 -0.039 0.000 0.219 521 G C 1.586 176.486 174.900 -0.000 0.000 1.135 521 G CA 0.682 45.751 45.100 -0.051 0.000 0.767 521 G HN 0.166 nan 8.290 nan 0.000 0.550 522 M N 0.496 120.041 119.600 -0.091 0.000 2.132 522 M HA 0.106 4.563 4.480 -0.039 0.000 0.263 522 M C 2.350 178.685 176.300 0.058 0.000 1.065 522 M CA 1.379 56.644 55.300 -0.059 0.000 1.122 522 M CB -0.248 32.225 32.600 -0.212 0.000 1.365 522 M HN 0.315 nan 8.290 nan 0.000 0.411 523 E N -1.182 119.037 120.200 0.031 0.000 2.058 523 E HA -0.286 4.041 4.350 -0.039 0.000 0.194 523 E C 2.102 178.790 176.600 0.147 0.000 0.997 523 E CA 1.480 57.924 56.400 0.073 0.000 0.801 523 E CB -0.491 29.227 29.700 0.031 0.000 0.746 523 E HN 0.626 nan 8.360 nan 0.000 0.450 524 H N 0.604 119.699 119.070 0.042 0.000 2.389 524 H HA -0.107 4.426 4.556 -0.039 0.000 0.299 524 H C 2.256 177.625 175.328 0.069 0.000 1.081 524 H CA 1.118 57.193 56.048 0.045 0.000 1.345 524 H CB 0.074 29.846 29.762 0.016 0.000 1.393 524 H HN 0.132 nan 8.280 nan 0.000 0.520 525 L N 0.591 121.915 121.223 0.167 0.000 2.056 525 L HA -0.169 4.148 4.340 -0.039 0.000 0.207 525 L C 2.382 179.309 176.870 0.094 0.000 1.078 525 L CA 1.650 56.572 54.840 0.136 0.000 0.749 525 L CB -1.300 40.886 42.059 0.210 0.000 0.901 525 L HN 0.235 nan 8.230 nan 0.000 0.433 526 Y N -0.730 119.582 120.300 0.019 0.000 2.165 526 Y HA -0.298 4.229 4.550 -0.039 0.000 0.286 526 Y C 2.930 178.812 175.900 -0.029 0.000 1.155 526 Y CA 2.092 60.200 58.100 0.015 0.000 1.164 526 Y CB -0.309 38.168 38.460 0.030 0.000 0.978 526 Y HN 0.326 nan 8.280 nan 0.000 0.513 527 S N -0.431 115.279 115.700 0.017 0.000 2.368 527 S HA -0.200 4.247 4.470 -0.039 0.000 0.225 527 S C 1.970 176.460 174.600 -0.184 0.000 1.030 527 S CA 1.643 59.785 58.200 -0.098 0.000 0.999 527 S CB -0.297 62.843 63.200 -0.100 0.000 0.844 527 S HN 0.461 nan 8.310 nan 0.000 0.459 528 M N 1.333 120.802 119.600 -0.218 0.000 2.117 528 M HA -0.029 4.428 4.480 -0.039 0.000 0.262 528 M C 2.235 178.456 176.300 -0.131 0.000 1.065 528 M CA 1.366 56.562 55.300 -0.173 0.000 1.114 528 M CB -1.237 31.273 32.600 -0.150 0.000 1.361 528 M HN 0.292 nan 8.290 nan 0.000 0.408 529 K N 0.136 120.449 120.400 -0.144 0.000 2.026 529 K HA -0.123 4.174 4.320 -0.039 0.000 0.208 529 K C 1.912 178.392 176.600 -0.200 0.000 1.048 529 K CA 1.454 57.649 56.287 -0.153 0.000 0.929 529 K CB -0.229 32.173 32.500 -0.163 0.000 0.713 529 K HN 0.376 nan 8.250 nan 0.000 0.439 530 C N 0.947 120.066 119.300 -0.302 0.000 2.472 530 C HA 0.060 4.496 4.460 -0.039 0.000 0.278 530 C C 1.917 176.818 174.990 -0.148 0.000 1.447 530 C CA 0.423 59.280 59.018 -0.269 0.000 1.773 530 C CB -0.544 26.980 27.740 -0.360 0.000 1.793 530 C HN 0.377 nan 8.230 nan 0.000 0.544 531 K N 0.471 120.795 120.400 -0.127 0.000 2.372 531 K HA 0.129 4.425 4.320 -0.039 0.000 0.200 531 K C 0.150 176.710 176.600 -0.067 0.000 1.022 531 K CA -0.094 56.142 56.287 -0.084 0.000 1.125 531 K CB -0.101 32.351 32.500 -0.081 0.000 0.855 531 K HN 0.425 nan 8.250 nan 0.000 0.524 532 N N 0.863 119.520 118.700 -0.072 0.000 2.727 532 N HA -0.181 4.535 4.740 -0.039 0.000 0.249 532 N C 0.573 176.059 175.510 -0.039 0.000 1.048 532 N CA 0.185 53.204 53.050 -0.051 0.000 0.714 532 N CB -0.978 37.486 38.487 -0.039 0.000 0.959 532 N HN -0.012 nan 8.380 nan 0.000 0.544 533 V N -0.630 119.257 119.914 -0.046 0.000 2.488 533 V HA 0.017 4.114 4.120 -0.039 0.000 0.246 533 V C 0.926 177.010 176.094 -0.017 0.000 1.046 533 V CA 1.376 63.657 62.300 -0.032 0.000 1.053 533 V CB 0.590 32.387 31.823 -0.043 0.000 0.679 533 V HN 0.316 nan 8.190 nan 0.000 0.458 534 V N 1.011 120.915 119.914 -0.018 0.000 2.891 534 V HA 0.502 4.598 4.120 -0.039 0.000 0.304 534 V C -2.781 173.310 176.094 -0.006 0.000 1.171 534 V CA -1.655 60.643 62.300 -0.003 0.000 0.943 534 V CB 2.705 34.533 31.823 0.009 0.000 1.037 534 V HN 0.255 nan 8.190 nan 0.000 0.427 535 P HA 0.401 nan 4.420 nan 0.000 0.287 535 P C -0.946 176.357 177.300 0.004 0.000 1.281 535 P CA -0.169 62.930 63.100 -0.002 0.000 0.781 535 P CB 0.864 32.565 31.700 0.001 0.000 0.903 536 L N 2.181 123.404 121.223 0.000 0.000 2.334 536 L HA 0.309 4.626 4.340 -0.039 0.000 0.277 536 L C 1.329 178.196 176.870 -0.005 0.000 1.075 536 L CA -0.740 54.102 54.840 0.003 0.000 0.804 536 L CB 1.156 43.218 42.059 0.004 0.000 1.174 536 L HN 0.458 nan 8.230 nan 0.000 0.438 537 S N -0.052 115.642 115.700 -0.009 0.000 2.584 537 S HA 0.017 4.463 4.470 -0.039 0.000 0.270 537 S C 0.607 175.191 174.600 -0.027 0.000 1.346 537 S CA -0.653 57.538 58.200 -0.015 0.000 1.018 537 S CB 0.930 64.120 63.200 -0.017 0.000 0.899 537 S HN 0.598 nan 8.310 nan 0.000 0.542 538 D N 0.482 120.868 120.400 -0.024 0.000 2.149 538 D HA -0.106 4.511 4.640 -0.039 0.000 0.198 538 D C 1.748 178.019 176.300 -0.048 0.000 0.990 538 D CA 1.032 55.016 54.000 -0.027 0.000 0.839 538 D CB -0.446 40.343 40.800 -0.018 0.000 0.948 538 D HN 0.485 nan 8.370 nan 0.000 0.460 539 L N 0.485 121.671 121.223 -0.061 0.000 1.989 539 L HA -0.150 4.167 4.340 -0.039 0.000 0.211 539 L C 2.117 178.884 176.870 -0.171 0.000 1.071 539 L CA 1.413 56.193 54.840 -0.100 0.000 0.749 539 L CB -0.725 41.279 42.059 -0.092 0.000 0.890 539 L HN -0.000 nan 8.230 nan 0.000 0.431 540 L N -1.175 119.948 121.223 -0.166 0.000 2.093 540 L HA -0.155 4.162 4.340 -0.039 0.000 0.208 540 L C 2.303 179.079 176.870 -0.156 0.000 1.085 540 L CA 1.473 56.170 54.840 -0.238 0.000 0.755 540 L CB -0.833 41.150 42.059 -0.127 0.000 0.904 540 L HN 0.244 nan 8.230 nan 0.000 0.435 541 L N -0.329 120.852 121.223 -0.070 0.000 2.042 541 L HA -0.227 4.090 4.340 -0.039 0.000 0.210 541 L C 2.556 179.421 176.870 -0.010 0.000 1.076 541 L CA 1.711 56.542 54.840 -0.016 0.000 0.749 541 L CB -1.191 40.864 42.059 -0.007 0.000 0.893 541 L HN 0.427 nan 8.230 nan 0.000 0.432 542 E N -1.485 118.688 120.200 -0.046 0.000 2.047 542 E HA -0.221 4.105 4.350 -0.039 0.000 0.191 542 E C 2.179 178.758 176.600 -0.035 0.000 0.987 542 E CA 0.997 57.380 56.400 -0.029 0.000 0.799 542 E CB -0.103 29.573 29.700 -0.041 0.000 0.752 542 E HN 0.316 nan 8.360 nan 0.000 0.449 543 M N 0.399 119.894 119.600 -0.175 0.000 2.149 543 M HA -0.140 4.317 4.480 -0.039 0.000 0.261 543 M C 2.464 178.827 176.300 0.105 0.000 1.064 543 M CA 1.079 56.199 55.300 -0.301 0.000 1.102 543 M CB -0.885 31.033 32.600 -1.136 0.000 1.369 543 M HN 0.161 nan 8.290 nan 0.000 0.408 544 L N 0.930 122.225 121.223 0.120 0.000 2.044 544 L HA -0.125 4.191 4.340 -0.039 0.000 0.205 544 L C 1.559 178.623 176.870 0.323 0.000 1.075 544 L CA 1.974 57.016 54.840 0.336 0.000 0.747 544 L CB -0.875 41.343 42.059 0.265 0.000 0.903 544 L HN 0.160 nan 8.230 nan 0.000 0.435 545 D N 0.089 120.617 120.400 0.213 0.000 2.263 545 D HA -0.110 4.507 4.640 -0.039 0.000 0.208 545 D C 2.140 178.542 176.300 0.171 0.000 0.971 545 D CA 1.178 55.287 54.000 0.183 0.000 0.867 545 D CB -0.166 40.705 40.800 0.120 0.000 0.929 545 D HN 0.507 nan 8.370 nan 0.000 0.492 546 A N -0.169 122.769 122.820 0.197 0.000 2.121 546 A HA -0.151 4.146 4.320 -0.039 0.000 0.218 546 A C 1.456 179.064 177.584 0.040 0.000 1.154 546 A CA 0.904 53.018 52.037 0.128 0.000 0.679 546 A CB -0.502 18.582 19.000 0.139 0.000 0.795 546 A HN 0.373 nan 8.150 nan 0.000 0.458 547 H N -1.648 117.512 119.070 0.148 0.000 2.551 547 H HA 0.202 4.734 4.556 -0.040 0.000 0.271 547 H C 0.670 176.022 175.328 0.041 0.000 0.984 547 H CA 0.119 56.231 56.048 0.108 0.000 1.164 547 H CB 0.469 30.305 29.762 0.124 0.000 1.437 547 H HN 0.254 nan 8.280 nan 0.000 0.550 548 R N 0.769 121.337 120.500 0.114 0.000 2.662 548 R HA 0.207 4.523 4.340 -0.039 0.000 0.396 548 R C -0.909 175.417 176.300 0.043 0.000 1.096 548 R CA -0.172 55.953 56.100 0.041 0.000 1.081 548 R CB 0.374 30.696 30.300 0.037 0.000 1.382 548 R HN 0.100 nan 8.270 nan 0.000 0.580 549 L N 0.000 121.247 121.223 0.041 0.000 2.949 549 L HA 0.000 4.317 4.340 -0.039 0.000 0.249 549 L CA 0.000 54.860 54.840 0.033 0.000 0.813 549 L CB 0.000 42.083 42.059 0.040 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502