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 1lzx_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.414 176.300 0.191 0.000 0.893 299 R CA 0.000 56.223 56.100 0.205 0.000 0.921 299 R CB 0.000 30.400 30.300 0.167 0.000 0.687 300 F N 2.834 122.846 119.950 0.103 0.000 2.334 300 F HA 0.426 5.524 4.527 0.953 0.000 0.367 300 F C 0.048 175.899 175.800 0.085 0.000 1.115 300 F CA -0.491 57.585 58.000 0.127 0.000 1.116 300 F CB 0.925 39.964 39.000 0.065 0.000 1.230 300 F HN 0.118 nan 8.300 nan 0.000 0.484 301 L N 4.226 125.547 121.223 0.163 0.000 2.375 301 L HA 0.432 5.343 4.340 0.952 0.000 0.271 301 L C 0.112 177.040 176.870 0.097 0.000 1.107 301 L CA -0.579 54.283 54.840 0.038 0.000 0.806 301 L CB 1.041 42.989 42.059 -0.185 0.000 1.146 301 L HN 0.489 nan 8.230 nan 0.000 0.447 302 K N 1.794 122.234 120.400 0.068 0.000 2.203 302 K HA 0.691 5.583 4.320 0.952 0.000 0.251 302 K C -1.356 175.261 176.600 0.029 0.000 0.944 302 K CA -0.773 55.547 56.287 0.055 0.000 0.829 302 K CB 2.703 35.220 32.500 0.028 0.000 1.125 302 K HN 0.209 nan 8.250 nan 0.000 0.430 303 V N 2.696 122.601 119.914 -0.014 0.000 2.531 303 V HA 0.308 5.000 4.120 0.952 0.000 0.301 303 V C -0.626 175.402 176.094 -0.109 0.000 1.034 303 V CA -0.820 61.462 62.300 -0.031 0.000 0.865 303 V CB 1.761 33.566 31.823 -0.029 0.000 0.995 303 V HN 0.667 nan 8.190 nan 0.000 0.424 304 K N 4.044 124.386 120.400 -0.096 0.000 2.207 304 K HA 0.441 5.333 4.320 0.952 0.000 0.255 304 K C -0.623 175.860 176.600 -0.194 0.000 0.941 304 K CA -0.698 55.443 56.287 -0.245 0.000 0.825 304 K CB 1.490 33.695 32.500 -0.492 0.000 1.119 304 K HN 0.690 nan 8.250 nan 0.000 0.430 305 N N 3.994 122.579 118.700 -0.191 0.000 2.437 305 N HA 0.090 5.402 4.740 0.952 0.000 0.259 305 N C -0.377 175.082 175.510 -0.085 0.000 0.983 305 N CA -0.346 52.701 53.050 -0.005 0.000 0.937 305 N CB 0.469 38.969 38.487 0.022 0.000 1.122 305 N HN 0.652 nan 8.380 nan 0.000 0.499 306 W N 2.081 123.453 121.300 0.121 0.000 3.077 306 W HA 0.153 5.384 4.660 0.952 0.000 0.245 306 W C 1.901 178.465 176.519 0.075 0.000 1.316 306 W CA -0.219 57.190 57.345 0.106 0.000 1.537 306 W CB 0.298 29.844 29.460 0.144 0.000 1.131 306 W HN 0.651 nan 8.180 nan 0.000 0.695 307 E N -0.317 119.996 120.200 0.188 0.000 2.290 307 E HA -0.081 4.840 4.350 0.952 0.000 0.197 307 E C 1.768 178.373 176.600 0.010 0.000 0.948 307 E CA 1.555 57.971 56.400 0.028 0.000 0.895 307 E CB 0.260 29.906 29.700 -0.091 0.000 0.865 307 E HN 0.217 nan 8.360 nan 0.000 0.486 308 T N -2.891 111.667 114.554 0.007 0.000 3.003 308 T HA 0.147 5.068 4.350 0.952 0.000 0.261 308 T C 0.519 175.185 174.700 -0.055 0.000 1.003 308 T CA 0.309 62.397 62.100 -0.020 0.000 0.917 308 T CB 0.477 69.338 68.868 -0.013 0.000 1.084 308 T HN 0.017 nan 8.240 nan 0.000 0.522 309 D N 0.087 120.428 120.400 -0.098 0.000 2.705 309 D HA -0.139 5.072 4.640 0.952 0.000 0.187 309 D C 0.138 176.335 176.300 -0.172 0.000 1.015 309 D CA 0.691 54.590 54.000 -0.169 0.000 1.030 309 D CB -1.674 39.054 40.800 -0.119 0.000 1.100 309 D HN 0.440 nan 8.370 nan 0.000 0.439 310 V N 1.333 121.171 119.914 -0.126 0.000 2.720 310 V HA 0.058 4.750 4.120 0.952 0.000 0.307 310 V C 0.897 176.894 176.094 -0.161 0.000 1.071 310 V CA 0.402 62.630 62.300 -0.120 0.000 1.199 310 V CB 1.389 33.156 31.823 -0.093 0.000 0.900 310 V HN -0.016 nan 8.190 nan 0.000 0.494 311 V N 6.631 126.456 119.914 -0.150 0.000 2.604 311 V HA 0.549 5.241 4.120 0.952 0.000 0.305 311 V C -0.203 175.799 176.094 -0.153 0.000 1.043 311 V CA -0.583 61.621 62.300 -0.160 0.000 0.888 311 V CB 1.793 33.535 31.823 -0.135 0.000 0.995 311 V HN 0.631 nan 8.190 nan 0.000 0.429 312 L N 3.057 124.155 121.223 -0.208 0.000 2.362 312 L HA 0.653 5.565 4.340 0.952 0.000 0.271 312 L C -0.115 176.724 176.870 -0.052 0.000 1.002 312 L CA -0.449 54.249 54.840 -0.237 0.000 0.818 312 L CB 2.507 44.108 42.059 -0.764 0.000 1.298 312 L HN 0.538 nan 8.230 nan 0.000 0.420 313 T N 0.464 115.098 114.554 0.134 0.000 2.795 313 T HA 0.217 5.138 4.350 0.952 0.000 0.282 313 T C -0.712 174.218 174.700 0.384 0.000 0.980 313 T CA -0.397 61.838 62.100 0.225 0.000 1.012 313 T CB 1.384 70.368 68.868 0.193 0.000 0.936 313 T HN 0.446 nan 8.240 nan 0.000 0.457 314 D N 1.953 122.568 120.400 0.358 0.000 2.256 314 D HA 0.282 5.493 4.640 0.952 0.000 0.240 314 D C 0.673 177.093 176.300 0.199 0.000 1.062 314 D CA -0.422 53.747 54.000 0.281 0.000 0.832 314 D CB 1.676 42.674 40.800 0.329 0.000 1.135 314 D HN 0.638 nan 8.370 nan 0.000 0.484 315 T N 0.801 115.363 114.554 0.014 0.000 2.969 315 T HA 0.059 4.981 4.350 0.952 0.000 0.258 315 T C 2.029 176.507 174.700 -0.370 0.000 0.962 315 T CA -0.273 61.674 62.100 -0.256 0.000 0.903 315 T CB -0.024 68.676 68.868 -0.279 0.000 1.177 315 T HN 0.341 nan 8.240 nan 0.000 0.511 316 L N 2.313 123.406 121.223 -0.218 0.000 2.127 316 L HA -0.167 4.744 4.340 0.952 0.000 0.211 316 L C 3.043 179.678 176.870 -0.392 0.000 1.089 316 L CA 2.084 56.792 54.840 -0.219 0.000 0.757 316 L CB -0.478 41.527 42.059 -0.090 0.000 0.899 316 L HN 0.585 nan 8.230 nan 0.000 0.434 317 H N -0.498 118.179 119.070 -0.655 0.000 2.457 317 H HA -0.187 4.940 4.556 0.952 0.000 0.297 317 H C 1.959 176.923 175.328 -0.606 0.000 1.092 317 H CA 1.075 56.410 56.048 -1.187 0.000 1.309 317 H CB -0.741 28.340 29.762 -1.134 0.000 1.382 317 H HN 0.404 nan 8.280 nan 0.000 0.535 318 L N 0.563 121.087 121.223 -1.165 0.000 2.549 318 L HA -0.080 4.831 4.340 0.952 0.000 0.230 318 L C 1.692 178.311 176.870 -0.419 0.000 1.162 318 L CA 1.047 55.416 54.840 -0.785 0.000 0.834 318 L CB -0.142 41.465 42.059 -0.753 0.000 0.947 318 L HN 0.235 nan 8.230 nan 0.000 0.452 319 K N -0.868 119.317 120.400 -0.357 0.000 2.397 319 K HA 0.113 5.004 4.320 0.952 0.000 0.202 319 K C 0.750 177.268 176.600 -0.137 0.000 1.022 319 K CA -0.143 56.022 56.287 -0.204 0.000 1.141 319 K CB 0.661 33.065 32.500 -0.161 0.000 0.857 319 K HN 0.023 nan 8.250 nan 0.000 0.514 320 S N 0.354 115.951 115.700 -0.171 0.000 2.576 320 S HA 0.054 5.095 4.470 0.952 0.000 0.276 320 S C 0.935 175.510 174.600 -0.042 0.000 1.339 320 S CA 0.123 58.284 58.200 -0.065 0.000 1.039 320 S CB 1.205 64.364 63.200 -0.069 0.000 0.902 320 S HN 0.218 nan 8.310 nan 0.000 0.516 321 T N 3.749 118.301 114.554 -0.004 0.000 3.057 321 T HA 0.341 5.262 4.350 0.952 0.000 0.254 321 T C 0.308 175.012 174.700 0.007 0.000 0.965 321 T CA -0.140 61.956 62.100 -0.006 0.000 0.978 321 T CB -0.222 68.644 68.868 -0.003 0.000 1.169 321 T HN 0.559 nan 8.240 nan 0.000 0.489 322 L N 2.411 123.645 121.223 0.018 0.000 2.439 322 L HA 0.498 5.410 4.340 0.952 0.000 0.261 322 L C 0.320 177.207 176.870 0.029 0.000 1.153 322 L CA -0.743 54.108 54.840 0.019 0.000 0.808 322 L CB 0.728 42.796 42.059 0.015 0.000 1.126 322 L HN 0.249 nan 8.230 nan 0.000 0.460 323 E N -0.287 119.928 120.200 0.025 0.000 2.374 323 E HA 0.073 4.995 4.350 0.952 0.000 0.260 323 E C 0.413 177.035 176.600 0.036 0.000 1.101 323 E CA 0.097 56.515 56.400 0.030 0.000 0.907 323 E CB 1.037 30.752 29.700 0.025 0.000 1.014 323 E HN 0.714 nan 8.360 nan 0.000 0.427 324 T N -1.558 113.022 114.554 0.042 0.000 3.037 324 T HA 0.242 5.163 4.350 0.952 0.000 0.251 324 T C 1.368 176.092 174.700 0.040 0.000 1.079 324 T CA 0.318 62.446 62.100 0.046 0.000 1.067 324 T CB 0.302 69.206 68.868 0.059 0.000 0.948 324 T HN 0.759 nan 8.240 nan 0.000 0.496 325 G N 0.387 109.209 108.800 0.037 0.000 2.234 325 G HA2 -0.244 4.287 3.960 0.952 0.000 0.235 325 G HA3 -0.244 4.287 3.960 0.952 0.000 0.235 325 G C 0.333 175.256 174.900 0.038 0.000 0.997 325 G CA -0.148 44.974 45.100 0.038 0.000 0.623 325 G HN 0.736 nan 8.290 nan 0.000 0.514 326 C N 0.920 120.242 119.300 0.037 0.000 2.345 326 C HA 0.975 6.007 4.460 0.952 0.000 0.369 326 C C 0.948 175.956 174.990 0.030 0.000 1.273 326 C CA 0.575 59.614 59.018 0.034 0.000 2.310 326 C CB 1.116 28.875 27.740 0.031 0.000 2.219 326 C HN 1.133 nan 8.230 nan 0.000 0.587 327 T N -2.670 111.900 114.554 0.026 0.000 2.787 327 T HA 0.341 5.262 4.350 0.952 0.000 0.297 327 T C 0.206 174.891 174.700 -0.026 0.000 1.221 327 T CA -0.536 61.572 62.100 0.014 0.000 1.006 327 T CB 1.018 69.916 68.868 0.051 0.000 1.328 327 T HN 0.634 nan 8.240 nan 0.000 0.509 328 E N -0.503 119.637 120.200 -0.100 0.000 2.265 328 E HA -0.135 4.786 4.350 0.952 0.000 0.196 328 E C 1.368 177.801 176.600 -0.278 0.000 0.996 328 E CA 0.980 57.253 56.400 -0.212 0.000 0.832 328 E CB -0.101 29.408 29.700 -0.318 0.000 0.756 328 E HN 0.521 nan 8.360 nan 0.000 0.491 329 H N -1.113 117.962 119.070 0.008 0.000 2.604 329 H HA 0.294 5.421 4.556 0.952 0.000 0.273 329 H C 0.546 175.878 175.328 0.006 0.000 0.971 329 H CA 0.367 56.419 56.048 0.006 0.000 1.249 329 H CB 1.072 30.838 29.762 0.007 0.000 1.449 329 H HN 0.079 nan 8.280 nan 0.000 0.512 330 I N 0.527 121.163 120.570 0.110 0.000 2.656 330 I HA 0.201 4.943 4.170 0.952 0.000 0.292 330 I C -1.078 175.064 176.117 0.042 0.000 1.144 330 I CA -0.767 60.574 61.300 0.068 0.000 1.038 330 I CB 2.225 40.265 38.000 0.067 0.000 1.244 330 I HN 0.036 nan 8.210 nan 0.000 0.420 331 C N 7.806 127.124 119.300 0.030 0.000 2.273 331 C HA 0.547 5.578 4.460 0.952 0.000 0.328 331 C C 0.643 175.651 174.990 0.031 0.000 1.275 331 C CA -0.506 58.526 59.018 0.024 0.000 1.704 331 C CB 0.308 28.053 27.740 0.009 0.000 2.326 331 C HN 0.848 nan 8.230 nan 0.000 0.517 332 M N 5.062 124.685 119.600 0.038 0.000 2.771 332 M HA 0.217 5.268 4.480 0.952 0.000 0.341 332 M C 1.749 178.084 176.300 0.059 0.000 1.226 332 M CA -0.028 55.300 55.300 0.047 0.000 0.955 332 M CB 0.210 32.838 32.600 0.048 0.000 1.318 332 M HN 0.964 nan 8.290 nan 0.000 0.514 333 G N 1.125 109.958 108.800 0.056 0.000 2.479 333 G HA2 -0.206 4.325 3.960 0.952 0.000 0.220 333 G HA3 -0.206 4.325 3.960 0.952 0.000 0.220 333 G C 1.407 176.375 174.900 0.114 0.000 1.115 333 G CA 1.442 46.587 45.100 0.075 0.000 0.757 333 G HN 0.587 nan 8.290 nan 0.000 0.560 334 S N -0.484 115.279 115.700 0.106 0.000 2.557 334 S HA 0.380 5.422 4.470 0.952 0.000 0.223 334 S C 0.548 175.230 174.600 0.137 0.000 0.969 334 S CA -0.631 57.651 58.200 0.137 0.000 0.927 334 S CB 0.170 63.433 63.200 0.105 0.000 0.806 334 S HN 0.008 nan 8.310 nan 0.000 0.489 335 I N 2.643 123.283 120.570 0.117 0.000 2.396 335 I HA 0.232 4.973 4.170 0.952 0.000 0.289 335 I C 1.464 177.665 176.117 0.139 0.000 1.056 335 I CA -0.177 61.187 61.300 0.106 0.000 1.365 335 I CB 0.690 38.736 38.000 0.077 0.000 1.407 335 I HN 0.306 nan 8.210 nan 0.000 0.509 336 M N 7.464 127.156 119.600 0.155 0.000 2.106 336 M HA -0.166 4.885 4.480 0.952 0.000 0.259 336 M C 0.209 176.588 176.300 0.131 0.000 1.068 336 M CA 2.134 57.551 55.300 0.195 0.000 1.100 336 M CB -0.017 32.670 32.600 0.145 0.000 1.351 336 M HN 0.515 nan 8.290 nan 0.000 0.404 337 L N -2.307 118.964 121.223 0.080 0.000 2.534 337 L HA 0.595 5.506 4.340 0.952 0.000 0.259 337 L C -2.403 174.510 176.870 0.072 0.000 1.108 337 L CA -1.690 53.202 54.840 0.088 0.000 0.905 337 L CB -0.898 41.160 42.059 -0.002 0.000 1.138 337 L HN -0.138 nan 8.230 nan 0.000 0.475 351 K N 0.905 121.332 120.400 0.045 0.000 2.152 351 K HA -0.129 4.762 4.320 0.952 0.000 0.206 351 K C 1.230 177.875 176.600 0.075 0.000 1.048 351 K CA 1.488 57.811 56.287 0.060 0.000 0.933 351 K CB 0.053 32.576 32.500 0.037 0.000 0.721 351 K HN 0.535 nan 8.250 nan 0.000 0.447 352 D N 0.964 121.398 120.400 0.056 0.000 2.178 352 D HA -0.143 5.068 4.640 0.952 0.000 0.202 352 D C 1.901 178.245 176.300 0.075 0.000 0.974 352 D CA 1.204 55.241 54.000 0.062 0.000 0.841 352 D CB 0.039 40.862 40.800 0.040 0.000 0.953 352 D HN 0.379 nan 8.370 nan 0.000 0.478 353 Q N -0.078 119.759 119.800 0.061 0.000 2.137 353 Q HA -0.032 4.879 4.340 0.952 0.000 0.198 353 Q C 2.156 178.194 176.000 0.063 0.000 0.960 353 Q CA 0.275 56.109 55.803 0.052 0.000 0.847 353 Q CB 0.073 28.832 28.738 0.037 0.000 0.915 353 Q HN 0.122 nan 8.270 nan 0.000 0.448 354 L N 0.077 121.351 121.223 0.086 0.000 2.027 354 L HA -0.103 4.808 4.340 0.952 0.000 0.206 354 L C 2.007 178.940 176.870 0.105 0.000 1.074 354 L CA 1.582 56.487 54.840 0.108 0.000 0.745 354 L CB -0.603 41.540 42.059 0.141 0.000 0.898 354 L HN 0.121 nan 8.230 nan 0.000 0.433 355 F N 1.717 121.664 119.950 -0.006 0.000 2.161 355 F HA -0.079 5.019 4.527 0.952 0.000 0.300 355 F C -0.583 175.209 175.800 -0.014 0.000 1.089 355 F CA 1.462 59.437 58.000 -0.042 0.000 1.282 355 F CB -1.540 37.430 39.000 -0.050 0.000 1.010 355 F HN 0.200 nan 8.300 nan 0.000 0.485 356 P HA -0.185 nan 4.420 nan 0.000 0.216 356 P C 2.105 179.321 177.300 -0.140 0.000 1.153 356 P CA 1.722 64.747 63.100 -0.125 0.000 0.848 356 P CB -0.207 31.493 31.700 -0.001 0.000 0.787 357 L N -0.448 120.736 121.223 -0.065 0.000 2.046 357 L HA -0.128 4.784 4.340 0.952 0.000 0.208 357 L C 2.867 179.736 176.870 -0.001 0.000 1.077 357 L CA 1.658 56.491 54.840 -0.012 0.000 0.747 357 L CB -1.321 40.751 42.059 0.022 0.000 0.896 357 L HN -0.057 nan 8.230 nan 0.000 0.432 358 A N 0.156 122.930 122.820 -0.077 0.000 1.902 358 A HA -0.252 4.639 4.320 0.952 0.000 0.217 358 A C 2.411 179.896 177.584 -0.166 0.000 1.181 358 A CA 1.978 53.968 52.037 -0.078 0.000 0.623 358 A CB -0.454 18.329 19.000 -0.363 0.000 0.818 358 A HN 0.332 nan 8.150 nan 0.000 0.443 359 K N -0.125 119.984 120.400 -0.485 0.000 2.026 359 K HA -0.233 4.658 4.320 0.952 0.000 0.208 359 K C 2.120 178.654 176.600 -0.111 0.000 1.048 359 K CA 1.775 57.804 56.287 -0.428 0.000 0.929 359 K CB -0.242 31.878 32.500 -0.632 0.000 0.713 359 K HN 0.628 nan 8.250 nan 0.000 0.439 360 E N -0.279 119.885 120.200 -0.060 0.000 2.070 360 E HA -0.250 4.671 4.350 0.952 0.000 0.197 360 E C 1.918 178.579 176.600 0.103 0.000 1.004 360 E CA 1.470 57.890 56.400 0.033 0.000 0.805 360 E CB -0.275 29.446 29.700 0.035 0.000 0.744 360 E HN 0.383 nan 8.360 nan 0.000 0.451 361 F N 1.373 121.324 119.950 0.001 0.000 2.075 361 F HA -0.126 4.973 4.527 0.953 0.000 0.297 361 F C 1.989 177.828 175.800 0.066 0.000 1.113 361 F CA 1.457 59.486 58.000 0.048 0.000 1.218 361 F CB -0.437 38.603 39.000 0.066 0.000 0.984 361 F HN 0.002 nan 8.300 nan 0.000 0.472 362 L N 0.059 121.201 121.223 -0.135 0.000 2.079 362 L HA -0.237 4.675 4.340 0.952 0.000 0.210 362 L C 2.182 179.019 176.870 -0.054 0.000 1.081 362 L CA 1.450 56.214 54.840 -0.128 0.000 0.752 362 L CB -0.922 41.197 42.059 0.099 0.000 0.896 362 L HN 0.132 nan 8.230 nan 0.000 0.433 363 D N -0.039 120.376 120.400 0.024 0.000 2.117 363 D HA -0.217 4.994 4.640 0.952 0.000 0.197 363 D C 2.277 178.629 176.300 0.086 0.000 0.987 363 D CA 1.532 55.616 54.000 0.140 0.000 0.829 363 D CB -0.194 40.800 40.800 0.322 0.000 0.961 363 D HN 0.571 nan 8.370 nan 0.000 0.460 364 Q N -0.529 119.247 119.800 -0.041 0.000 2.172 364 Q HA -0.182 4.729 4.340 0.952 0.000 0.200 364 Q C 2.158 177.985 176.000 -0.288 0.000 0.964 364 Q CA 0.831 56.576 55.803 -0.096 0.000 0.855 364 Q CB -0.590 28.132 28.738 -0.026 0.000 0.918 364 Q HN 0.341 nan 8.270 nan 0.000 0.444 365 Y N 0.857 120.736 120.300 -0.703 0.000 2.109 365 Y HA -0.231 4.891 4.550 0.953 0.000 0.285 365 Y C 1.592 177.038 175.900 -0.755 0.000 1.131 365 Y CA 1.490 58.901 58.100 -1.149 0.000 1.121 365 Y CB -0.579 37.084 38.460 -1.330 0.000 0.987 365 Y HN 0.053 nan 8.280 nan 0.000 0.495 366 Y N -0.573 119.343 120.300 -0.639 0.000 2.333 366 Y HA -0.204 4.918 4.550 0.952 0.000 0.290 366 Y C 3.062 178.751 175.900 -0.352 0.000 1.144 366 Y CA 1.743 59.476 58.100 -0.611 0.000 1.228 366 Y CB -0.629 37.366 38.460 -0.776 0.000 0.985 366 Y HN 0.241 nan 8.280 nan 0.000 0.542 367 S N -0.643 115.016 115.700 -0.067 0.000 2.383 367 S HA -0.176 4.866 4.470 0.952 0.000 0.227 367 S C 2.313 176.834 174.600 -0.132 0.000 1.026 367 S CA 1.339 59.535 58.200 -0.007 0.000 0.981 367 S CB -0.577 62.571 63.200 -0.087 0.000 0.818 367 S HN 0.575 nan 8.310 nan 0.000 0.472 368 S N 1.896 117.455 115.700 -0.234 0.000 2.423 368 S HA -0.014 5.027 4.470 0.952 0.000 0.231 368 S C 1.647 176.122 174.600 -0.208 0.000 1.014 368 S CA 0.921 59.025 58.200 -0.160 0.000 0.965 368 S CB -0.922 62.240 63.200 -0.064 0.000 0.785 368 S HN 0.806 nan 8.310 nan 0.000 0.495 369 I N -2.223 118.117 120.570 -0.384 0.000 3.861 369 I HA 0.429 5.170 4.170 0.952 0.000 0.329 369 I C 0.006 176.018 176.117 -0.175 0.000 1.321 369 I CA -0.577 60.526 61.300 -0.329 0.000 1.126 369 I CB -0.607 37.056 38.000 -0.562 0.000 1.018 369 I HN 0.005 nan 8.210 nan 0.000 0.407 370 K N 1.546 121.881 120.400 -0.108 0.000 3.071 370 K HA -0.136 4.755 4.320 0.952 0.000 0.265 370 K C 0.032 176.637 176.600 0.007 0.000 1.060 370 K CA 0.365 56.633 56.287 -0.032 0.000 0.767 370 K CB -0.966 31.517 32.500 -0.028 0.000 1.241 370 K HN 0.433 nan 8.250 nan 0.000 0.486 371 R N 0.093 120.612 120.500 0.033 0.000 2.668 371 R HA 0.152 5.063 4.340 0.952 0.000 0.435 371 R C -0.543 175.845 176.300 0.147 0.000 1.059 371 R CA -0.423 55.735 56.100 0.096 0.000 1.073 371 R CB 0.010 30.392 30.300 0.137 0.000 1.401 371 R HN 0.146 nan 8.270 nan 0.000 0.590 372 F N 1.330 121.292 119.950 0.019 0.000 2.543 372 F HA 0.280 5.378 4.527 0.952 0.000 0.375 372 F C 1.422 177.314 175.800 0.153 0.000 1.075 372 F CA 1.481 59.523 58.000 0.071 0.000 1.225 372 F CB 0.763 39.771 39.000 0.013 0.000 1.099 372 F HN 0.571 nan 8.300 nan 0.000 0.561 373 G N 3.461 112.094 108.800 -0.277 0.000 2.160 373 G HA2 -0.263 4.268 3.960 0.952 0.000 0.251 373 G HA3 -0.263 4.268 3.960 0.952 0.000 0.251 373 G C 0.171 174.980 174.900 -0.151 0.000 1.008 373 G CA 0.356 45.271 45.100 -0.309 0.000 0.724 373 G HN 1.117 nan 8.290 nan 0.000 0.514 374 S N -1.294 114.356 115.700 -0.084 0.000 2.681 374 S HA 0.619 5.661 4.470 0.952 0.000 0.270 374 S C 1.376 175.904 174.600 -0.119 0.000 1.209 374 S CA 0.300 58.464 58.200 -0.061 0.000 0.988 374 S CB 1.878 65.081 63.200 0.004 0.000 1.006 374 S HN 0.364 nan 8.310 nan 0.000 0.558 375 K N 0.122 120.473 120.400 -0.082 0.000 2.057 375 K HA -0.041 4.850 4.320 0.952 0.000 0.206 375 K C 2.258 178.796 176.600 -0.102 0.000 1.050 375 K CA 1.124 57.355 56.287 -0.093 0.000 0.935 375 K CB -0.882 31.586 32.500 -0.054 0.000 0.715 375 K HN 0.733 nan 8.250 nan 0.000 0.439 376 A N 0.809 123.594 122.820 -0.059 0.000 1.883 376 A HA -0.259 4.632 4.320 0.952 0.000 0.217 376 A C 2.038 179.481 177.584 -0.234 0.000 1.186 376 A CA 1.927 53.948 52.037 -0.027 0.000 0.624 376 A CB -1.059 18.012 19.000 0.118 0.000 0.822 376 A HN 0.641 nan 8.150 nan 0.000 0.444 377 H N -1.293 117.390 119.070 -0.645 0.000 2.267 377 H HA -0.156 4.971 4.556 0.952 0.000 0.297 377 H C 2.135 177.069 175.328 -0.657 0.000 1.080 377 H CA 1.644 56.941 56.048 -1.253 0.000 1.278 377 H CB -0.100 29.103 29.762 -0.932 0.000 1.365 377 H HN 0.334 nan 8.280 nan 0.000 0.489 378 M N 0.979 120.310 119.600 -0.449 0.000 2.080 378 M HA -0.171 4.880 4.480 0.952 0.000 0.260 378 M C 1.808 177.982 176.300 -0.210 0.000 1.068 378 M CA 1.244 56.319 55.300 -0.375 0.000 1.109 378 M CB -0.907 31.520 32.600 -0.289 0.000 1.342 378 M HN 0.361 nan 8.290 nan 0.000 0.405 379 D N -0.080 120.227 120.400 -0.154 0.000 2.103 379 D HA -0.190 5.021 4.640 0.952 0.000 0.190 379 D C 2.064 178.337 176.300 -0.046 0.000 0.997 379 D CA 1.462 55.414 54.000 -0.080 0.000 0.833 379 D CB -0.414 40.359 40.800 -0.045 0.000 0.961 379 D HN 0.156 nan 8.370 nan 0.000 0.447 380 R N 0.654 121.132 120.500 -0.038 0.000 2.091 380 R HA -0.112 4.800 4.340 0.952 0.000 0.238 380 R C 2.164 178.492 176.300 0.047 0.000 1.136 380 R CA 0.846 56.974 56.100 0.047 0.000 0.959 380 R CB -1.047 29.344 30.300 0.152 0.000 0.856 380 R HN 0.189 nan 8.270 nan 0.000 0.437 381 L N 0.666 121.888 121.223 -0.001 0.000 2.042 381 L HA -0.113 4.798 4.340 0.952 0.000 0.210 381 L C 2.091 179.028 176.870 0.110 0.000 1.076 381 L CA 2.245 57.123 54.840 0.064 0.000 0.749 381 L CB -0.699 41.342 42.059 -0.029 0.000 0.893 381 L HN 0.303 nan 8.230 nan 0.000 0.432 382 E N -0.372 119.832 120.200 0.006 0.000 2.107 382 E HA -0.236 4.685 4.350 0.952 0.000 0.191 382 E C 2.121 178.705 176.600 -0.026 0.000 0.982 382 E CA 1.395 57.774 56.400 -0.035 0.000 0.809 382 E CB -0.176 29.485 29.700 -0.063 0.000 0.756 382 E HN 0.622 nan 8.360 nan 0.000 0.459 383 E N -0.373 119.830 120.200 0.004 0.000 2.051 383 E HA -0.161 4.760 4.350 0.952 0.000 0.192 383 E C 1.956 178.574 176.600 0.030 0.000 0.991 383 E CA 1.633 58.044 56.400 0.019 0.000 0.799 383 E CB 0.018 29.744 29.700 0.042 0.000 0.748 383 E HN 0.194 nan 8.360 nan 0.000 0.449 384 V N 2.187 122.129 119.914 0.047 0.000 2.343 384 V HA -0.259 4.432 4.120 0.952 0.000 0.247 384 V C 2.503 178.602 176.094 0.008 0.000 1.051 384 V CA 1.855 64.157 62.300 0.003 0.000 1.036 384 V CB -0.853 30.895 31.823 -0.124 0.000 0.654 384 V HN 0.406 nan 8.190 nan 0.000 0.451 385 N N 0.605 119.330 118.700 0.043 0.000 2.036 385 N HA -0.218 5.093 4.740 0.952 0.000 0.195 385 N C 1.881 177.274 175.510 -0.196 0.000 1.037 385 N CA 1.613 54.514 53.050 -0.249 0.000 0.855 385 N CB -0.164 38.000 38.487 -0.538 0.000 1.033 385 N HN 0.272 nan 8.380 nan 0.000 0.423 386 K N 1.221 121.548 120.400 -0.121 0.000 2.147 386 K HA -0.102 4.789 4.320 0.952 0.000 0.205 386 K C 1.914 178.494 176.600 -0.034 0.000 1.049 386 K CA 0.656 56.894 56.287 -0.082 0.000 0.936 386 K CB -0.346 32.120 32.500 -0.056 0.000 0.722 386 K HN 0.472 nan 8.250 nan 0.000 0.446 387 E N 0.523 120.724 120.200 0.001 0.000 2.072 387 E HA -0.110 4.811 4.350 0.952 0.000 0.191 387 E C 2.056 178.692 176.600 0.060 0.000 0.985 387 E CA 0.764 57.193 56.400 0.048 0.000 0.801 387 E CB 0.021 29.782 29.700 0.103 0.000 0.750 387 E HN 0.200 nan 8.360 nan 0.000 0.452 388 I N 0.817 121.419 120.570 0.053 0.000 2.179 388 I HA -0.237 4.504 4.170 0.952 0.000 0.242 388 I C 2.536 178.669 176.117 0.027 0.000 1.088 388 I CA 1.203 62.548 61.300 0.074 0.000 1.357 388 I CB -0.257 37.794 38.000 0.086 0.000 1.051 388 I HN 0.134 nan 8.210 nan 0.000 0.409 389 E N 0.672 120.857 120.200 -0.025 0.000 2.153 389 E HA -0.222 4.699 4.350 0.952 0.000 0.194 389 E C 2.196 178.787 176.600 -0.016 0.000 0.988 389 E CA 1.797 58.174 56.400 -0.039 0.000 0.811 389 E CB -0.107 29.544 29.700 -0.082 0.000 0.746 389 E HN 0.298 nan 8.360 nan 0.000 0.466 390 S N -1.618 114.078 115.700 -0.006 0.000 2.404 390 S HA -0.032 5.009 4.470 0.952 0.000 0.223 390 S C 1.786 176.394 174.600 0.014 0.000 1.040 390 S CA 1.323 59.524 58.200 0.002 0.000 0.957 390 S CB -0.310 62.892 63.200 0.002 0.000 0.826 390 S HN 0.490 nan 8.310 nan 0.000 0.491 391 T N -1.017 113.554 114.554 0.029 0.000 3.054 391 T HA 0.249 5.171 4.350 0.952 0.000 0.255 391 T C 0.938 175.663 174.700 0.040 0.000 1.035 391 T CA 1.049 63.169 62.100 0.035 0.000 0.941 391 T CB -0.156 68.739 68.868 0.046 0.000 1.026 391 T HN 1.031 nan 8.240 nan 0.000 0.533 392 S N -1.157 114.569 115.700 0.045 0.000 3.146 392 S HA -0.217 4.824 4.470 0.952 0.000 0.285 392 S C 0.312 174.959 174.600 0.079 0.000 1.293 392 S CA 1.530 59.760 58.200 0.050 0.000 1.137 392 S CB -2.711 60.507 63.200 0.030 0.000 1.357 392 S HN 1.182 nan 8.310 nan 0.000 0.678 393 T N -0.545 114.077 114.554 0.114 0.000 2.653 393 T HA 0.635 5.556 4.350 0.952 0.000 0.306 393 T C -1.709 173.162 174.700 0.284 0.000 1.426 393 T CA -0.051 62.151 62.100 0.171 0.000 1.008 393 T CB 1.046 69.941 68.868 0.045 0.000 1.692 393 T HN 1.524 nan 8.240 nan 0.000 0.483 394 Y N -0.713 119.596 120.300 0.015 0.000 2.750 394 Y HA 0.806 5.929 4.550 0.954 0.000 0.335 394 Y C -1.676 174.241 175.900 0.027 0.000 1.252 394 Y CA -1.268 56.852 58.100 0.033 0.000 1.064 394 Y CB 0.924 39.423 38.460 0.065 0.000 1.321 394 Y HN 0.424 nan 8.280 nan 0.000 0.451 395 Q N 2.092 121.912 119.800 0.033 0.000 2.342 395 Q HA 0.517 5.428 4.340 0.952 0.000 0.267 395 Q C -1.096 174.923 176.000 0.030 0.000 1.038 395 Q CA -0.836 54.933 55.803 -0.056 0.000 0.832 395 Q CB 2.996 31.746 28.738 0.021 0.000 1.323 395 Q HN 0.777 nan 8.270 nan 0.000 0.448 396 L N 1.846 123.054 121.223 -0.024 0.000 2.375 396 L HA 0.318 5.230 4.340 0.952 0.000 0.271 396 L C 0.729 177.626 176.870 0.046 0.000 1.107 396 L CA -0.710 54.167 54.840 0.062 0.000 0.806 396 L CB 0.407 42.483 42.059 0.028 0.000 1.146 396 L HN 0.198 nan 8.230 nan 0.000 0.447 397 K N 1.331 121.757 120.400 0.044 0.000 2.219 397 K HA 0.051 4.943 4.320 0.952 0.000 0.258 397 K C 0.482 177.071 176.600 -0.019 0.000 1.008 397 K CA -0.363 55.932 56.287 0.013 0.000 0.928 397 K CB 0.636 33.137 32.500 0.001 0.000 0.983 397 K HN 0.465 nan 8.250 nan 0.000 0.484 398 D N 0.744 121.135 120.400 -0.014 0.000 2.123 398 D HA -0.157 5.054 4.640 0.952 0.000 0.196 398 D C 1.701 177.987 176.300 -0.023 0.000 0.992 398 D CA 2.078 56.063 54.000 -0.025 0.000 0.833 398 D CB -0.298 40.493 40.800 -0.015 0.000 0.954 398 D HN 0.732 nan 8.370 nan 0.000 0.455 399 T N -0.608 113.935 114.554 -0.018 0.000 2.746 399 T HA -0.161 4.761 4.350 0.952 0.000 0.267 399 T C 1.784 176.444 174.700 -0.065 0.000 1.039 399 T CA 1.211 63.315 62.100 0.007 0.000 1.142 399 T CB -0.426 68.476 68.868 0.058 0.000 0.866 399 T HN 0.251 nan 8.240 nan 0.000 0.444 400 E N 0.904 120.953 120.200 -0.252 0.000 2.150 400 E HA 0.043 4.964 4.350 0.952 0.000 0.193 400 E C 2.108 178.775 176.600 0.112 0.000 0.985 400 E CA 0.752 56.984 56.400 -0.280 0.000 0.814 400 E CB -0.286 29.289 29.700 -0.208 0.000 0.752 400 E HN 0.343 nan 8.360 nan 0.000 0.466 401 L N 1.110 122.340 121.223 0.011 0.000 2.027 401 L HA -0.133 4.778 4.340 0.952 0.000 0.206 401 L C 2.089 178.947 176.870 -0.020 0.000 1.074 401 L CA 1.490 56.296 54.840 -0.057 0.000 0.745 401 L CB -0.157 41.822 42.059 -0.134 0.000 0.898 401 L HN 0.085 nan 8.230 nan 0.000 0.433 402 I N -1.464 119.119 120.570 0.020 0.000 2.163 402 I HA -0.356 4.385 4.170 0.952 0.000 0.243 402 I C 2.419 178.638 176.117 0.170 0.000 1.085 402 I CA 1.871 63.200 61.300 0.048 0.000 1.347 402 I CB -0.507 37.519 38.000 0.043 0.000 1.044 402 I HN 0.378 nan 8.210 nan 0.000 0.408 403 Y N 1.638 122.029 120.300 0.152 0.000 2.224 403 Y HA -0.191 4.930 4.550 0.952 0.000 0.289 403 Y C 2.338 178.457 175.900 0.365 0.000 1.146 403 Y CA 1.636 59.922 58.100 0.311 0.000 1.182 403 Y CB -0.603 38.052 38.460 0.325 0.000 0.983 403 Y HN 0.080 nan 8.280 nan 0.000 0.524 404 G N -0.096 108.934 108.800 0.384 0.000 2.404 404 G HA2 -0.247 4.284 3.960 0.952 0.000 0.215 404 G HA3 -0.247 4.284 3.960 0.952 0.000 0.215 404 G C 1.813 176.706 174.900 -0.010 0.000 1.174 404 G CA 0.930 46.139 45.100 0.183 0.000 0.780 404 G HN 0.590 nan 8.290 nan 0.000 0.537 405 A N 0.886 123.680 122.820 -0.044 0.000 1.877 405 A HA -0.022 4.869 4.320 0.952 0.000 0.216 405 A C 2.304 179.930 177.584 0.069 0.000 1.186 405 A CA 2.020 54.014 52.037 -0.070 0.000 0.620 405 A CB -0.392 18.569 19.000 -0.066 0.000 0.822 405 A HN 0.373 nan 8.150 nan 0.000 0.443 406 K N -1.185 119.295 120.400 0.133 0.000 2.097 406 K HA -0.151 4.740 4.320 0.952 0.000 0.206 406 K C 1.980 178.674 176.600 0.157 0.000 1.049 406 K CA 1.475 57.908 56.287 0.244 0.000 0.933 406 K CB -0.326 32.303 32.500 0.216 0.000 0.717 406 K HN 0.634 nan 8.250 nan 0.000 0.442 407 H N -0.286 118.757 119.070 -0.044 0.000 2.428 407 H HA 0.039 5.166 4.556 0.952 0.000 0.296 407 H C 2.066 177.305 175.328 -0.149 0.000 1.062 407 H CA 1.061 56.980 56.048 -0.215 0.000 1.350 407 H CB 0.189 29.710 29.762 -0.400 0.000 1.403 407 H HN 0.237 nan 8.280 nan 0.000 0.533 408 A N 1.059 123.839 122.820 -0.066 0.000 1.933 408 A HA -0.194 4.698 4.320 0.952 0.000 0.218 408 A C 2.192 179.811 177.584 0.058 0.000 1.175 408 A CA 1.276 53.175 52.037 -0.229 0.000 0.628 408 A CB -0.815 17.718 19.000 -0.778 0.000 0.814 408 A HN 0.519 nan 8.150 nan 0.000 0.444 409 W N 0.837 122.150 121.300 0.020 0.000 2.409 409 W HA -0.054 5.179 4.660 0.956 0.000 0.299 409 W C 2.266 178.758 176.519 -0.046 0.000 1.203 409 W CA 1.268 58.662 57.345 0.082 0.000 1.298 409 W CB -0.622 28.874 29.460 0.060 0.000 1.127 409 W HN 0.349 nan 8.180 nan 0.000 0.528 410 R N 0.341 120.793 120.500 -0.080 0.000 2.105 410 R HA -0.170 4.741 4.340 0.952 0.000 0.239 410 R C 1.411 177.558 176.300 -0.255 0.000 1.135 410 R CA 1.766 57.590 56.100 -0.460 0.000 0.967 410 R CB -0.453 29.225 30.300 -1.037 0.000 0.861 410 R HN 0.082 nan 8.270 nan 0.000 0.442 411 N N 0.179 118.800 118.700 -0.131 0.000 2.398 411 N HA 0.027 5.338 4.740 0.952 0.000 0.188 411 N C -0.420 175.064 175.510 -0.043 0.000 1.122 411 N CA 0.496 53.492 53.050 -0.090 0.000 0.866 411 N CB 0.691 39.136 38.487 -0.069 0.000 0.970 411 N HN 0.129 nan 8.380 nan 0.000 0.462 412 A N 1.245 124.087 122.820 0.036 0.000 2.785 412 A HA 0.142 5.034 4.320 0.952 0.000 0.294 412 A C 1.474 179.053 177.584 -0.008 0.000 1.597 412 A CA -0.184 51.875 52.037 0.037 0.000 1.283 412 A CB -0.381 18.692 19.000 0.122 0.000 1.088 412 A HN 0.277 nan 8.150 nan 0.000 0.568 413 S N 2.385 118.041 115.700 -0.073 0.000 2.462 413 S HA -0.195 4.846 4.470 0.952 0.000 0.243 413 S C 1.427 175.987 174.600 -0.067 0.000 1.003 413 S CA 1.362 59.517 58.200 -0.075 0.000 0.970 413 S CB -0.230 62.889 63.200 -0.136 0.000 0.762 413 S HN 0.749 nan 8.310 nan 0.000 0.510 414 R N -0.494 119.937 120.500 -0.115 0.000 2.359 414 R HA 0.295 5.206 4.340 0.952 0.000 0.231 414 R C -0.063 176.256 176.300 0.031 0.000 0.913 414 R CA -0.089 55.957 56.100 -0.090 0.000 1.075 414 R CB 0.018 30.064 30.300 -0.424 0.000 1.087 414 R HN 0.425 nan 8.270 nan 0.000 0.515 415 C N 0.282 119.587 119.300 0.008 0.000 2.295 415 C HA 0.257 5.288 4.460 0.952 0.000 0.331 415 C C 1.775 176.733 174.990 -0.054 0.000 1.280 415 C CA -0.678 58.367 59.018 0.046 0.000 1.746 415 C CB 0.939 28.770 27.740 0.151 0.000 2.328 415 C HN 0.272 nan 8.230 nan 0.000 0.521 416 V N 5.664 125.509 119.914 -0.116 0.000 3.541 416 V HA 0.247 4.939 4.120 0.952 0.000 0.267 416 V C 1.644 177.770 176.094 0.055 0.000 1.213 416 V CA 1.911 64.044 62.300 -0.279 0.000 1.149 416 V CB -0.012 31.655 31.823 -0.260 0.000 0.822 416 V HN 1.071 nan 8.190 nan 0.000 0.462 417 G N -0.519 108.339 108.800 0.097 0.000 3.609 417 G HA2 0.107 4.638 3.960 0.952 0.000 0.280 417 G HA3 0.107 4.638 3.960 0.952 0.000 0.280 417 G C 1.087 176.011 174.900 0.039 0.000 1.155 417 G CA -0.391 44.773 45.100 0.107 0.000 0.876 417 G HN 0.422 nan 8.290 nan 0.000 0.535 418 R N -0.107 120.358 120.500 -0.058 0.000 2.357 418 R HA 0.131 5.042 4.340 0.952 0.000 0.202 418 R C 1.959 177.746 176.300 -0.854 0.000 1.047 418 R CA 0.100 55.891 56.100 -0.515 0.000 1.034 418 R CB -0.110 29.972 30.300 -0.362 0.000 0.875 418 R HN 0.468 nan 8.270 nan 0.000 0.473 419 I N 0.893 121.089 120.570 -0.622 0.000 2.700 419 I HA -0.229 4.512 4.170 0.952 0.000 0.261 419 I C 1.101 177.061 176.117 -0.262 0.000 1.219 419 I CA 1.242 62.307 61.300 -0.392 0.000 1.463 419 I CB 0.180 38.150 38.000 -0.049 0.000 1.092 419 I HN 0.204 nan 8.210 nan 0.000 0.452 420 Q N 0.497 120.080 119.800 -0.363 0.000 2.319 420 Q HA -0.072 4.839 4.340 0.952 0.000 0.202 420 Q C 1.575 177.045 176.000 -0.884 0.000 0.896 420 Q CA 0.221 55.799 55.803 -0.374 0.000 0.942 420 Q CB -0.153 28.536 28.738 -0.082 0.000 1.083 420 Q HN 0.778 nan 8.270 nan 0.000 0.510 421 W N 1.420 121.909 121.300 -1.352 0.000 2.290 421 W HA -0.261 4.970 4.660 0.951 0.000 0.311 421 W C 1.289 177.402 176.519 -0.676 0.000 1.238 421 W CA 1.733 58.127 57.345 -1.585 0.000 1.255 421 W CB -1.293 27.502 29.460 -1.110 0.000 1.145 421 W HN 0.173 nan 8.180 nan 0.000 0.506 422 S N 0.691 115.437 115.700 -1.589 0.000 2.561 422 S HA 0.032 5.074 4.470 0.952 0.000 0.225 422 S C 0.681 174.959 174.600 -0.537 0.000 0.977 422 S CA 0.279 57.694 58.200 -1.309 0.000 0.926 422 S CB -0.409 61.854 63.200 -1.562 0.000 0.769 422 S HN 0.268 nan 8.310 nan 0.000 0.533 423 K N 1.461 121.654 120.400 -0.344 0.000 2.291 423 K HA 0.506 5.397 4.320 0.952 0.000 0.242 423 K C -1.288 175.376 176.600 0.107 0.000 1.098 423 K CA -0.313 55.918 56.287 -0.094 0.000 1.036 423 K CB 0.811 33.287 32.500 -0.040 0.000 1.655 423 K HN 0.222 nan 8.250 nan 0.000 0.432 424 L N 1.646 122.918 121.223 0.082 0.000 2.438 424 L HA 0.313 5.224 4.340 0.952 0.000 0.270 424 L C -1.259 175.582 176.870 -0.048 0.000 0.972 424 L CA -0.589 54.324 54.840 0.122 0.000 0.831 424 L CB 1.952 44.162 42.059 0.251 0.000 1.273 424 L HN 0.299 nan 8.230 nan 0.000 0.405 425 Q N 3.316 123.033 119.800 -0.139 0.000 2.294 425 Q HA 0.534 5.445 4.340 0.952 0.000 0.257 425 Q C -1.584 174.064 176.000 -0.587 0.000 0.955 425 Q CA -0.170 55.392 55.803 -0.403 0.000 0.936 425 Q CB 1.250 29.653 28.738 -0.558 0.000 1.188 425 Q HN 0.542 nan 8.270 nan 0.000 0.420 426 V N 6.052 125.651 119.914 -0.526 0.000 2.370 426 V HA 0.392 5.083 4.120 0.952 0.000 0.279 426 V C -0.711 175.070 176.094 -0.523 0.000 1.029 426 V CA -0.539 61.501 62.300 -0.432 0.000 0.870 426 V CB 0.388 32.073 31.823 -0.230 0.000 0.984 426 V HN 0.644 nan 8.190 nan 0.000 0.451 427 F N 2.748 122.576 119.950 -0.202 0.000 2.361 427 F HA 0.348 5.452 4.527 0.960 0.000 0.364 427 F C 0.563 176.197 175.800 -0.276 0.000 1.120 427 F CA -1.181 56.697 58.000 -0.204 0.000 1.102 427 F CB 0.908 39.808 39.000 -0.168 0.000 1.183 427 F HN 0.433 nan 8.300 nan 0.000 0.476 428 D N 3.382 123.748 120.400 -0.057 0.000 2.359 428 D HA 0.294 5.506 4.640 0.952 0.000 0.250 428 D C 0.282 176.406 176.300 -0.293 0.000 1.264 428 D CA 0.206 54.098 54.000 -0.179 0.000 0.911 428 D CB 0.990 41.727 40.800 -0.104 0.000 1.056 428 D HN 0.608 nan 8.370 nan 0.000 0.499 429 A N 4.645 127.104 122.820 -0.601 0.000 2.630 429 A HA 0.149 5.040 4.320 0.952 0.000 0.290 429 A C 1.600 178.870 177.584 -0.523 0.000 1.267 429 A CA -0.400 51.033 52.037 -1.007 0.000 0.950 429 A CB 0.009 17.866 19.000 -1.906 0.000 1.144 429 A HN 0.531 nan 8.150 nan 0.000 0.527 430 R N 0.602 120.925 120.500 -0.295 0.000 2.316 430 R HA -0.073 4.838 4.340 0.952 0.000 0.202 430 R C 0.623 176.868 176.300 -0.092 0.000 1.029 430 R CA 1.157 57.157 56.100 -0.167 0.000 1.018 430 R CB 0.073 30.323 30.300 -0.083 0.000 0.888 430 R HN 0.674 nan 8.270 nan 0.000 0.471 431 D N -0.805 119.570 120.400 -0.042 0.000 2.349 431 D HA -0.048 5.163 4.640 0.952 0.000 0.214 431 D C 0.304 176.676 176.300 0.120 0.000 1.063 431 D CA -0.297 53.735 54.000 0.053 0.000 0.847 431 D CB -0.486 40.369 40.800 0.091 0.000 0.933 431 D HN -0.022 nan 8.370 nan 0.000 0.513 432 C N 1.465 120.826 119.300 0.101 0.000 2.644 432 C HA 0.418 5.450 4.460 0.952 0.000 0.417 432 C C 1.885 177.036 174.990 0.268 0.000 1.304 432 C CA 0.870 60.033 59.018 0.242 0.000 2.035 432 C CB 0.069 27.986 27.740 0.296 0.000 2.673 432 C HN 0.566 nan 8.230 nan 0.000 0.602 433 T N 0.202 114.965 114.554 0.347 0.000 2.993 433 T HA 0.260 5.181 4.350 0.952 0.000 0.260 433 T C 0.315 175.209 174.700 0.325 0.000 0.939 433 T CA 0.626 62.953 62.100 0.379 0.000 0.886 433 T CB -0.112 68.899 68.868 0.238 0.000 1.209 433 T HN 0.887 nan 8.240 nan 0.000 0.518 434 T N -1.766 112.964 114.554 0.293 0.000 2.865 434 T HA 0.807 5.728 4.350 0.952 0.000 0.294 434 T C 1.432 176.243 174.700 0.185 0.000 1.119 434 T CA -0.198 62.027 62.100 0.209 0.000 1.007 434 T CB 1.433 70.434 68.868 0.222 0.000 1.225 434 T HN 0.103 nan 8.240 nan 0.000 0.515 435 A N 0.085 122.977 122.820 0.120 0.000 1.933 435 A HA -0.090 4.801 4.320 0.952 0.000 0.218 435 A C 2.148 179.710 177.584 -0.037 0.000 1.175 435 A CA 1.452 53.521 52.037 0.053 0.000 0.628 435 A CB -1.375 17.680 19.000 0.093 0.000 0.814 435 A HN 0.969 nan 8.150 nan 0.000 0.444 436 H N -0.770 118.388 119.070 0.147 0.000 2.353 436 H HA -0.110 5.266 4.556 1.367 0.000 0.300 436 H C 2.509 177.860 175.328 0.040 0.000 1.090 436 H CA 1.443 57.528 56.048 0.063 0.000 1.327 436 H CB -0.578 29.291 29.762 0.179 0.000 1.383 436 H HN 0.527 nan 8.280 nan 0.000 0.508 437 G N 0.674 109.611 108.800 0.228 0.000 2.440 437 G HA2 -0.245 4.287 3.960 0.952 0.000 0.218 437 G HA3 -0.245 4.287 3.960 0.952 0.000 0.218 437 G C 1.859 176.928 174.900 0.282 0.000 1.154 437 G CA 0.816 46.055 45.100 0.232 0.000 0.767 437 G HN 0.264 nan 8.290 nan 0.000 0.552 438 M N -0.597 119.110 119.600 0.178 0.000 2.117 438 M HA 0.065 5.116 4.480 0.952 0.000 0.262 438 M C 2.305 178.629 176.300 0.041 0.000 1.065 438 M CA 1.190 56.532 55.300 0.070 0.000 1.114 438 M CB -0.364 32.068 32.600 -0.281 0.000 1.361 438 M HN 0.307 nan 8.290 nan 0.000 0.408 439 F N 1.311 121.059 119.950 -0.337 0.000 2.134 439 F HA -0.277 4.924 4.527 1.123 0.000 0.299 439 F C 2.094 177.776 175.800 -0.196 0.000 1.097 439 F CA 1.920 59.637 58.000 -0.471 0.000 1.264 439 F CB -0.257 38.036 39.000 -1.178 0.000 1.001 439 F HN 0.164 nan 8.300 nan 0.000 0.479 440 N N -0.337 118.208 118.700 -0.258 0.000 2.084 440 N HA -0.255 5.056 4.740 0.952 0.000 0.190 440 N C 1.829 177.177 175.510 -0.269 0.000 1.030 440 N CA 2.088 54.952 53.050 -0.310 0.000 0.849 440 N CB -0.805 37.582 38.487 -0.166 0.000 1.012 440 N HN 0.481 nan 8.380 nan 0.000 0.423 441 Y N 0.388 120.629 120.300 -0.097 0.000 2.207 441 Y HA -0.064 5.053 4.550 0.945 0.000 0.287 441 Y C 2.193 178.026 175.900 -0.112 0.000 1.156 441 Y CA 1.076 59.126 58.100 -0.082 0.000 1.182 441 Y CB -0.066 38.447 38.460 0.088 0.000 0.979 441 Y HN 0.134 nan 8.280 nan 0.000 0.521 442 I N -1.644 118.979 120.570 0.089 0.000 2.252 442 I HA -0.340 4.401 4.170 0.952 0.000 0.245 442 I C 2.292 178.327 176.117 -0.137 0.000 1.102 442 I CA 0.812 62.105 61.300 -0.012 0.000 1.385 442 I CB -0.483 37.498 38.000 -0.032 0.000 1.064 442 I HN 0.313 nan 8.210 nan 0.000 0.414 443 C N 0.887 119.983 119.300 -0.340 0.000 2.413 443 C HA -0.153 4.878 4.460 0.952 0.000 0.276 443 C C 2.614 177.498 174.990 -0.178 0.000 1.248 443 C CA 0.949 59.765 59.018 -0.336 0.000 1.742 443 C CB -1.412 25.994 27.740 -0.558 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.211 118.367 118.700 -0.204 0.000 2.166 444 N HA -0.133 5.178 4.740 0.952 0.000 0.186 444 N C 1.428 176.843 175.510 -0.158 0.000 1.019 444 N CA 1.441 54.369 53.050 -0.203 0.000 0.856 444 N CB -0.787 37.506 38.487 -0.323 0.000 0.993 444 N HN 0.774 nan 8.380 nan 0.000 0.426 445 H N 0.318 119.237 119.070 -0.252 0.000 2.293 445 H HA 0.001 5.129 4.556 0.953 0.000 0.300 445 H C 1.863 177.243 175.328 0.086 0.000 1.082 445 H CA 1.613 57.613 56.048 -0.080 0.000 1.308 445 H CB 0.017 29.778 29.762 -0.002 0.000 1.375 445 H HN -0.113 nan 8.280 nan 0.000 0.495 446 V N 1.071 121.156 119.914 0.284 0.000 2.324 446 V HA -0.294 4.397 4.120 0.952 0.000 0.250 446 V C 2.507 178.686 176.094 0.141 0.000 1.060 446 V CA 2.360 64.780 62.300 0.199 0.000 1.042 446 V CB -0.567 31.291 31.823 0.060 0.000 0.650 446 V HN 0.441 nan 8.190 nan 0.000 0.450 447 K N -1.094 119.357 120.400 0.086 0.000 2.057 447 K HA -0.218 4.673 4.320 0.952 0.000 0.206 447 K C 2.261 178.912 176.600 0.084 0.000 1.050 447 K CA 1.735 58.057 56.287 0.060 0.000 0.935 447 K CB -0.326 32.187 32.500 0.022 0.000 0.715 447 K HN 0.529 nan 8.250 nan 0.000 0.439 448 Y N 0.699 121.017 120.300 0.030 0.000 2.145 448 Y HA -0.200 4.921 4.550 0.950 0.000 0.286 448 Y C 1.959 177.911 175.900 0.088 0.000 1.145 448 Y CA 1.852 59.999 58.100 0.077 0.000 1.148 448 Y CB -0.373 38.193 38.460 0.176 0.000 0.981 448 Y HN 0.145 nan 8.280 nan 0.000 0.507 449 A N -0.893 122.026 122.820 0.165 0.000 1.929 449 A HA -0.109 4.782 4.320 0.952 0.000 0.216 449 A C 2.188 179.801 177.584 0.049 0.000 1.176 449 A CA 1.959 54.053 52.037 0.096 0.000 0.628 449 A CB -1.230 17.890 19.000 0.201 0.000 0.816 449 A HN 0.506 nan 8.150 nan 0.000 0.444 450 T N -0.254 114.341 114.554 0.068 0.000 2.708 450 T HA -0.147 4.774 4.350 0.952 0.000 0.266 450 T C 1.023 175.722 174.700 -0.002 0.000 1.037 450 T CA 1.151 63.286 62.100 0.058 0.000 1.146 450 T CB -0.561 68.344 68.868 0.061 0.000 0.865 450 T HN 0.742 nan 8.240 nan 0.000 0.435 451 N N 0.913 119.582 118.700 -0.052 0.000 2.714 451 N HA -0.263 5.049 4.740 0.952 0.000 0.252 451 N C -0.521 174.957 175.510 -0.054 0.000 1.014 451 N CA 0.405 53.401 53.050 -0.090 0.000 0.735 451 N CB -0.664 37.729 38.487 -0.157 0.000 0.924 451 N HN 0.473 nan 8.380 nan 0.000 0.540 452 K N -2.475 117.906 120.400 -0.031 0.000 3.130 452 K HA -0.278 4.614 4.320 0.952 0.000 0.282 452 K C 0.987 177.567 176.600 -0.033 0.000 1.145 452 K CA 0.987 57.257 56.287 -0.028 0.000 0.831 452 K CB -1.720 30.761 32.500 -0.032 0.000 1.226 452 K HN 0.863 nan 8.250 nan 0.000 0.478 453 G N 0.669 109.455 108.800 -0.024 0.000 2.278 453 G HA2 -0.299 4.233 3.960 0.952 0.000 0.210 453 G HA3 -0.299 4.233 3.960 0.952 0.000 0.210 453 G C -0.129 174.752 174.900 -0.032 0.000 1.000 453 G CA 0.079 45.163 45.100 -0.027 0.000 0.635 453 G HN 0.427 nan 8.290 nan 0.000 0.495 454 N N 1.642 120.312 118.700 -0.050 0.000 3.034 454 N HA 0.441 5.752 4.740 0.952 0.000 0.265 454 N C 0.662 176.139 175.510 -0.055 0.000 1.166 454 N CA -0.509 52.495 53.050 -0.078 0.000 1.081 454 N CB -0.199 38.238 38.487 -0.082 0.000 1.378 454 N HN 0.337 nan 8.380 nan 0.000 0.520 455 L N 2.157 123.378 121.223 -0.004 0.000 2.559 455 L HA 0.044 4.955 4.340 0.952 0.000 0.282 455 L C 0.587 177.569 176.870 0.187 0.000 1.232 455 L CA 0.593 55.504 54.840 0.119 0.000 0.885 455 L CB 0.171 42.399 42.059 0.282 0.000 1.131 455 L HN 0.399 nan 8.230 nan 0.000 0.498 456 R N 1.802 122.398 120.500 0.160 0.000 2.561 456 R HA 0.344 5.255 4.340 0.952 0.000 0.297 456 R C -0.645 175.788 176.300 0.222 0.000 0.969 456 R CA -0.639 55.573 56.100 0.187 0.000 0.879 456 R CB 2.047 32.322 30.300 -0.042 0.000 1.178 456 R HN 0.567 nan 8.270 nan 0.000 0.445 457 S N 1.458 117.293 115.700 0.225 0.000 2.560 457 S HA 0.461 5.502 4.470 0.952 0.000 0.284 457 S C -0.199 174.422 174.600 0.036 0.000 1.327 457 S CA -0.145 58.088 58.200 0.055 0.000 1.055 457 S CB 1.171 64.359 63.200 -0.020 0.000 0.868 457 S HN 0.715 nan 8.310 nan 0.000 0.506 458 A N 2.348 125.137 122.820 -0.051 0.000 2.601 458 A HA 0.811 5.702 4.320 0.952 0.000 0.291 458 A C -1.363 176.211 177.584 -0.017 0.000 1.075 458 A CA -0.668 51.277 52.037 -0.153 0.000 0.671 458 A CB 1.113 19.958 19.000 -0.258 0.000 1.277 458 A HN 0.799 nan 8.150 nan 0.000 0.417 459 I N 0.157 120.725 120.570 -0.004 0.000 2.752 459 I HA 0.665 5.406 4.170 0.952 0.000 0.295 459 I C -1.240 174.988 176.117 0.184 0.000 1.219 459 I CA -0.145 61.284 61.300 0.215 0.000 1.030 459 I CB 2.446 40.519 38.000 0.121 0.000 1.259 459 I HN 0.604 nan 8.210 nan 0.000 0.423 460 T N 7.703 122.393 114.554 0.227 0.000 2.786 460 T HA 0.563 5.484 4.350 0.952 0.000 0.283 460 T C -0.418 174.095 174.700 -0.312 0.000 0.992 460 T CA -0.229 61.861 62.100 -0.018 0.000 0.954 460 T CB 0.856 69.719 68.868 -0.008 0.000 0.934 460 T HN 0.293 nan 8.240 nan 0.000 0.440 461 I N 4.301 124.602 120.570 -0.448 0.000 2.328 461 I HA 0.396 5.137 4.170 0.952 0.000 0.287 461 I C -0.331 175.437 176.117 -0.581 0.000 1.012 461 I CA -0.629 60.403 61.300 -0.447 0.000 1.195 461 I CB 0.571 38.267 38.000 -0.507 0.000 1.350 461 I HN 0.463 nan 8.210 nan 0.000 0.464 462 F N 6.774 126.619 119.950 -0.175 0.000 2.352 462 F HA 0.415 5.519 4.527 0.961 0.000 0.304 462 F C -1.826 173.829 175.800 -0.243 0.000 1.215 462 F CA -2.182 55.637 58.000 -0.303 0.000 1.121 462 F CB -0.248 38.590 39.000 -0.271 0.000 1.329 462 F HN 0.229 nan 8.300 nan 0.000 0.528 463 P HA -0.008 nan 4.420 nan 0.000 0.265 463 P C -1.141 176.153 177.300 -0.011 0.000 1.187 463 P CA -0.109 62.846 63.100 -0.242 0.000 0.766 463 P CB 0.195 31.569 31.700 -0.545 0.000 0.820 464 Q N 2.836 122.607 119.800 -0.048 0.000 2.394 464 Q HA 0.195 5.106 4.340 0.952 0.000 0.248 464 Q C 0.144 176.054 176.000 -0.150 0.000 0.992 464 Q CA -0.711 54.876 55.803 -0.360 0.000 0.888 464 Q CB 0.859 29.099 28.738 -0.829 0.000 1.257 464 Q HN 0.317 nan 8.270 nan 0.000 0.462 465 R N 0.583 120.986 120.500 -0.161 0.000 2.679 465 R HA 0.001 4.913 4.340 0.952 0.000 0.268 465 R C 0.082 176.350 176.300 -0.052 0.000 1.044 465 R CA 1.121 57.196 56.100 -0.042 0.000 1.105 465 R CB 0.516 30.785 30.300 -0.052 0.000 0.989 465 R HN 0.997 nan 8.270 nan 0.000 0.447 466 T N -0.656 113.905 114.554 0.012 0.000 3.479 466 T HA 0.035 4.956 4.350 0.952 0.000 0.197 466 T C 0.627 175.335 174.700 0.014 0.000 0.912 466 T CA 0.240 62.337 62.100 -0.006 0.000 1.281 466 T CB -0.272 68.583 68.868 -0.022 0.000 1.588 466 T HN 0.729 nan 8.240 nan 0.000 0.389 467 D N 0.595 121.029 120.400 0.056 0.000 2.424 467 D HA 0.416 5.627 4.640 0.952 0.000 0.220 467 D C 1.496 177.851 176.300 0.091 0.000 1.150 467 D CA 0.268 54.311 54.000 0.072 0.000 0.831 467 D CB -0.292 40.563 40.800 0.092 0.000 0.981 467 D HN 0.862 nan 8.370 nan 0.000 0.500 468 G N 0.840 109.690 108.800 0.084 0.000 2.228 468 G HA2 -0.419 4.113 3.960 0.952 0.000 0.270 468 G HA3 -0.419 4.113 3.960 0.952 0.000 0.270 468 G C 1.059 175.996 174.900 0.061 0.000 0.976 468 G CA 0.617 45.752 45.100 0.059 0.000 0.636 468 G HN 0.459 nan 8.290 nan 0.000 0.542 469 K N -0.419 120.050 120.400 0.115 0.000 2.358 469 K HA 0.235 5.127 4.320 0.952 0.000 0.197 469 K C 0.374 176.834 176.600 -0.232 0.000 1.025 469 K CA 0.205 56.481 56.287 -0.019 0.000 1.104 469 K CB 0.343 32.823 32.500 -0.034 0.000 0.855 469 K HN 0.555 nan 8.250 nan 0.000 0.531 470 H N -0.143 118.928 119.070 0.001 0.000 2.767 470 H HA 0.186 5.312 4.556 0.951 0.000 0.235 470 H C -1.230 174.091 175.328 -0.011 0.000 1.256 470 H CA -0.862 55.172 56.048 -0.023 0.000 0.957 470 H CB 0.193 29.963 29.762 0.014 0.000 2.117 470 H HN -0.019 nan 8.280 nan 0.000 0.602 471 D N 0.320 120.761 120.400 0.069 0.000 2.382 471 D HA 0.106 5.317 4.640 0.952 0.000 0.245 471 D C -0.127 176.197 176.300 0.041 0.000 1.120 471 D CA 0.185 54.251 54.000 0.110 0.000 0.890 471 D CB 0.653 41.494 40.800 0.069 0.000 1.201 471 D HN 0.097 nan 8.370 nan 0.000 0.433 472 F N 1.993 121.972 119.950 0.048 0.000 2.404 472 F HA 0.452 5.546 4.527 0.944 0.000 0.339 472 F C 0.824 176.640 175.800 0.027 0.000 1.105 472 F CA -0.315 57.696 58.000 0.019 0.000 1.087 472 F CB 0.901 39.918 39.000 0.029 0.000 1.143 472 F HN -0.135 nan 8.300 nan 0.000 0.491 473 R N 1.977 122.565 120.500 0.147 0.000 2.584 473 R HA 0.487 5.398 4.340 0.952 0.000 0.276 473 R C -1.772 174.646 176.300 0.196 0.000 1.046 473 R CA -0.899 55.296 56.100 0.159 0.000 0.906 473 R CB 2.012 32.401 30.300 0.148 0.000 1.215 473 R HN 0.367 nan 8.270 nan 0.000 0.449 474 V N 3.152 123.162 119.914 0.160 0.000 2.350 474 V HA 0.166 4.858 4.120 0.952 0.000 0.276 474 V C 0.348 176.595 176.094 0.255 0.000 1.028 474 V CA -0.406 61.990 62.300 0.159 0.000 0.860 474 V CB 1.229 33.088 31.823 0.059 0.000 0.990 474 V HN 0.737 nan 8.190 nan 0.000 0.453 475 W N 2.475 123.798 121.300 0.039 0.000 2.467 475 W HA 0.025 5.272 4.660 0.978 0.000 0.275 475 W C 1.113 177.582 176.519 -0.083 0.000 1.239 475 W CA -0.262 57.174 57.345 0.151 0.000 1.266 475 W CB -0.649 29.067 29.460 0.426 0.000 1.112 475 W HN 0.531 nan 8.180 nan 0.000 0.576 476 N N -0.205 118.445 118.700 -0.084 0.000 2.371 476 N HA 0.005 5.317 4.740 0.952 0.000 0.243 476 N C 1.313 176.604 175.510 -0.365 0.000 1.287 476 N CA 1.017 53.686 53.050 -0.635 0.000 0.911 476 N CB 0.433 38.730 38.487 -0.317 0.000 1.142 476 N HN -0.113 nan 8.380 nan 0.000 0.451 477 S N -1.103 114.375 115.700 -0.370 0.000 2.492 477 S HA 0.136 5.177 4.470 0.952 0.000 0.218 477 S C 0.187 174.680 174.600 -0.180 0.000 1.016 477 S CA 0.125 58.206 58.200 -0.198 0.000 0.916 477 S CB 0.237 63.363 63.200 -0.123 0.000 0.791 477 S HN 0.595 nan 8.310 nan 0.000 0.513 478 Q N -0.285 119.390 119.800 -0.208 0.000 2.340 478 Q HA 0.467 5.379 4.340 0.952 0.000 0.276 478 Q C -0.007 175.854 176.000 -0.232 0.000 1.048 478 Q CA -0.451 55.229 55.803 -0.204 0.000 0.832 478 Q CB 2.108 30.768 28.738 -0.131 0.000 1.373 478 Q HN 0.108 nan 8.270 nan 0.000 0.409 479 L N 1.102 122.189 121.223 -0.225 0.000 2.081 479 L HA -0.075 4.836 4.340 0.952 0.000 0.212 479 L C 0.565 177.294 176.870 -0.235 0.000 1.080 479 L CA 1.504 56.227 54.840 -0.196 0.000 0.754 479 L CB -0.099 41.844 42.059 -0.193 0.000 0.893 479 L HN 0.506 nan 8.230 nan 0.000 0.433 480 I N -0.397 119.954 120.570 -0.364 0.000 2.439 480 I HA 0.350 5.092 4.170 0.952 0.000 0.285 480 I C -0.189 175.308 176.117 -1.034 0.000 1.021 480 I CA -0.291 60.639 61.300 -0.616 0.000 1.091 480 I CB 1.581 39.191 38.000 -0.650 0.000 1.242 480 I HN 0.056 nan 8.210 nan 0.000 0.439 481 R N 4.136 124.165 120.500 -0.786 0.000 2.764 481 R HA 0.530 5.441 4.340 0.952 0.000 0.270 481 R C -1.685 174.339 176.300 -0.461 0.000 1.014 481 R CA -0.968 54.728 56.100 -0.673 0.000 0.904 481 R CB 2.714 32.862 30.300 -0.253 0.000 1.236 481 R HN 0.392 nan 8.270 nan 0.000 0.466 482 Y N 0.077 120.361 120.300 -0.028 0.000 2.352 482 Y HA 0.503 5.624 4.550 0.952 0.000 0.326 482 Y C 0.744 176.692 175.900 0.080 0.000 1.166 482 Y CA -0.861 57.288 58.100 0.082 0.000 1.182 482 Y CB 1.706 40.288 38.460 0.203 0.000 1.216 482 Y HN 0.602 nan 8.280 nan 0.000 0.474 483 A N 1.463 124.430 122.820 0.246 0.000 2.313 483 A HA 0.692 5.584 4.320 0.952 0.000 0.261 483 A C 0.253 177.731 177.584 -0.178 0.000 1.090 483 A CA 0.155 52.189 52.037 -0.006 0.000 0.807 483 A CB 0.013 19.014 19.000 0.001 0.000 1.055 483 A HN 0.876 nan 8.150 nan 0.000 0.492 484 G N -0.564 107.986 108.800 -0.416 0.000 2.687 484 G HA2 0.592 5.123 3.960 0.952 0.000 0.301 484 G HA3 0.592 5.123 3.960 0.952 0.000 0.301 484 G C -1.494 173.118 174.900 -0.479 0.000 1.416 484 G CA -0.303 44.598 45.100 -0.332 0.000 1.005 484 G HN 0.532 nan 8.290 nan 0.000 0.509 485 Y N 0.436 120.750 120.300 0.024 0.000 2.462 485 Y HA 0.488 5.608 4.550 0.950 0.000 0.346 485 Y C 0.368 176.264 175.900 -0.006 0.000 0.976 485 Y CA -1.240 56.869 58.100 0.015 0.000 1.044 485 Y CB 2.217 40.683 38.460 0.011 0.000 1.230 485 Y HN 0.315 nan 8.280 nan 0.000 0.455 486 K N 3.343 123.828 120.400 0.141 0.000 2.316 486 K HA 0.254 5.145 4.320 0.952 0.000 0.289 486 K C -0.469 176.170 176.600 0.066 0.000 1.070 486 K CA -0.384 55.947 56.287 0.074 0.000 0.928 486 K CB 0.683 33.211 32.500 0.046 0.000 1.039 486 K HN 0.648 nan 8.250 nan 0.000 0.480 487 Q N 2.545 122.371 119.800 0.043 0.000 2.199 487 Q HA 0.132 5.044 4.340 0.952 0.000 0.232 487 Q C -1.644 174.361 176.000 0.008 0.000 0.969 487 Q CA -2.066 53.749 55.803 0.019 0.000 0.925 487 Q CB 0.667 29.410 28.738 0.010 0.000 1.198 487 Q HN 0.286 nan 8.270 nan 0.000 0.494 488 P HA -0.222 nan 4.420 nan 0.000 0.215 488 P C 0.809 178.108 177.300 -0.002 0.000 1.157 488 P CA 1.256 64.353 63.100 -0.005 0.000 0.868 488 P CB 0.109 31.802 31.700 -0.012 0.000 0.788 489 D N -0.918 119.480 120.400 -0.003 0.000 2.254 489 D HA -0.195 5.016 4.640 0.952 0.000 0.201 489 D C 1.546 177.847 176.300 0.001 0.000 0.998 489 D CA 1.964 55.963 54.000 -0.002 0.000 0.885 489 D CB -0.569 40.229 40.800 -0.003 0.000 0.915 489 D HN 0.267 nan 8.370 nan 0.000 0.460 490 G N -0.460 108.342 108.800 0.004 0.000 2.232 490 G HA2 -0.280 4.252 3.960 0.952 0.000 0.226 490 G HA3 -0.280 4.252 3.960 0.952 0.000 0.226 490 G C 0.521 175.426 174.900 0.008 0.000 0.996 490 G CA 0.782 45.886 45.100 0.007 0.000 0.626 490 G HN 0.712 nan 8.290 nan 0.000 0.509 491 S N -0.278 115.426 115.700 0.007 0.000 2.641 491 S HA 0.674 5.716 4.470 0.952 0.000 0.261 491 S C 0.099 174.703 174.600 0.007 0.000 1.257 491 S CA 0.685 58.887 58.200 0.005 0.000 0.983 491 S CB 1.547 64.748 63.200 0.001 0.000 0.990 491 S HN 0.641 nan 8.310 nan 0.000 0.572 492 T N 1.253 115.805 114.554 -0.003 0.000 2.824 492 T HA 0.471 5.392 4.350 0.952 0.000 0.282 492 T C -0.752 173.939 174.700 -0.014 0.000 0.993 492 T CA -0.606 61.492 62.100 -0.003 0.000 0.967 492 T CB 0.909 69.760 68.868 -0.028 0.000 0.960 492 T HN 0.581 nan 8.240 nan 0.000 0.441 493 L N 3.572 124.822 121.223 0.045 0.000 2.282 493 L HA 0.614 5.525 4.340 0.952 0.000 0.288 493 L C 0.818 177.726 176.870 0.063 0.000 1.033 493 L CA 0.507 55.385 54.840 0.063 0.000 0.807 493 L CB 0.168 42.307 42.059 0.133 0.000 1.209 493 L HN 0.996 nan 8.230 nan 0.000 0.423 494 G N 4.427 113.166 108.800 -0.103 0.000 2.481 494 G HA2 -0.248 4.284 3.960 0.952 0.000 0.230 494 G HA3 -0.248 4.284 3.960 0.952 0.000 0.230 494 G C -0.626 173.970 174.900 -0.506 0.000 1.210 494 G CA -0.137 44.845 45.100 -0.198 0.000 0.936 494 G HN 0.665 nan 8.290 nan 0.000 0.583 495 D N 1.750 122.016 120.400 -0.223 0.000 2.380 495 D HA 0.515 5.726 4.640 0.952 0.000 0.230 495 D C -0.987 175.275 176.300 -0.064 0.000 1.154 495 D CA -1.798 52.117 54.000 -0.143 0.000 0.859 495 D CB 1.348 42.369 40.800 0.368 0.000 1.045 495 D HN -0.016 nan 8.370 nan 0.000 0.495 496 P HA -0.118 nan 4.420 nan 0.000 0.219 496 P C 0.982 178.299 177.300 0.030 0.000 1.146 496 P CA 1.001 64.082 63.100 -0.033 0.000 0.808 496 P CB 0.258 31.938 31.700 -0.033 0.000 0.779 497 A N -0.420 122.447 122.820 0.079 0.000 2.070 497 A HA -0.165 4.727 4.320 0.952 0.000 0.220 497 A C 1.751 179.399 177.584 0.108 0.000 1.159 497 A CA 1.549 53.651 52.037 0.109 0.000 0.656 497 A CB -0.891 18.205 19.000 0.159 0.000 0.800 497 A HN 0.189 nan 8.150 nan 0.000 0.453 498 N N -0.625 118.134 118.700 0.098 0.000 2.187 498 N HA 0.111 5.422 4.740 0.952 0.000 0.212 498 N C 1.240 176.781 175.510 0.051 0.000 1.152 498 N CA 0.413 53.527 53.050 0.107 0.000 0.872 498 N CB 0.531 39.097 38.487 0.131 0.000 1.025 498 N HN 0.195 nan 8.380 nan 0.000 0.514 499 V N 1.628 121.546 119.914 0.005 0.000 2.250 499 V HA -0.337 4.354 4.120 0.952 0.000 0.253 499 V C 2.677 178.747 176.094 -0.041 0.000 1.065 499 V CA 2.047 64.324 62.300 -0.039 0.000 1.039 499 V CB -0.519 31.295 31.823 -0.015 0.000 0.647 499 V HN 0.395 nan 8.190 nan 0.000 0.446 500 Q N -1.008 118.781 119.800 -0.019 0.000 2.020 500 Q HA -0.255 4.656 4.340 0.952 0.000 0.202 500 Q C 2.181 178.070 176.000 -0.186 0.000 0.982 500 Q CA 2.363 58.114 55.803 -0.086 0.000 0.838 500 Q CB -0.260 28.448 28.738 -0.051 0.000 0.899 500 Q HN 0.616 nan 8.270 nan 0.000 0.423 501 F N 1.016 120.790 119.950 -0.293 0.000 2.134 501 F HA -0.156 4.938 4.527 0.945 0.000 0.299 501 F C 2.113 177.799 175.800 -0.191 0.000 1.097 501 F CA 1.893 59.693 58.000 -0.333 0.000 1.264 501 F CB -0.573 38.329 39.000 -0.162 0.000 1.001 501 F HN 0.026 nan 8.300 nan 0.000 0.479 502 T N 0.047 114.519 114.554 -0.136 0.000 2.849 502 T HA -0.202 4.719 4.350 0.952 0.000 0.270 502 T C 1.692 176.323 174.700 -0.116 0.000 1.066 502 T CA 1.827 63.821 62.100 -0.177 0.000 1.130 502 T CB -0.293 68.446 68.868 -0.216 0.000 0.864 502 T HN 0.451 nan 8.240 nan 0.000 0.481 503 E N 0.237 120.354 120.200 -0.137 0.000 2.122 503 E HA 0.117 5.038 4.350 0.952 0.000 0.190 503 E C 2.054 178.578 176.600 -0.127 0.000 0.977 503 E CA 0.447 56.799 56.400 -0.080 0.000 0.820 503 E CB -0.034 29.623 29.700 -0.071 0.000 0.770 503 E HN 0.467 nan 8.360 nan 0.000 0.462 504 I N 0.784 121.208 120.570 -0.243 0.000 2.614 504 I HA -0.239 4.502 4.170 0.952 0.000 0.258 504 I C 1.995 177.990 176.117 -0.203 0.000 1.189 504 I CA 0.377 61.557 61.300 -0.201 0.000 1.462 504 I CB -0.189 37.678 38.000 -0.222 0.000 1.092 504 I HN 0.247 nan 8.210 nan 0.000 0.442 505 C N 0.437 119.548 119.300 -0.315 0.000 2.475 505 C HA -0.044 4.987 4.460 0.952 0.000 0.279 505 C C 2.668 177.680 174.990 0.037 0.000 1.322 505 C CA 0.021 58.904 59.018 -0.224 0.000 1.734 505 C CB -0.484 27.029 27.740 -0.379 0.000 2.005 505 C HN 0.393 nan 8.230 nan 0.000 0.495 506 I N 1.180 121.801 120.570 0.085 0.000 2.090 506 I HA -0.222 4.520 4.170 0.952 0.000 0.236 506 I C 2.604 178.724 176.117 0.006 0.000 1.064 506 I CA 1.585 62.938 61.300 0.089 0.000 1.324 506 I CB -1.823 36.221 38.000 0.073 0.000 1.044 506 I HN 0.467 nan 8.210 nan 0.000 0.399 507 Q N 0.331 120.112 119.800 -0.031 0.000 2.528 507 Q HA -0.272 4.639 4.340 0.952 0.000 0.217 507 Q C 1.823 177.775 176.000 -0.080 0.000 0.988 507 Q CA 1.546 57.310 55.803 -0.065 0.000 0.900 507 Q CB 0.112 28.803 28.738 -0.080 0.000 0.947 507 Q HN 0.420 nan 8.270 nan 0.000 0.502 508 Q N -2.154 117.614 119.800 -0.053 0.000 2.316 508 Q HA 0.192 5.103 4.340 0.952 0.000 0.235 508 Q C 0.732 176.708 176.000 -0.040 0.000 0.863 508 Q CA 0.976 56.746 55.803 -0.054 0.000 0.939 508 Q CB 1.216 29.921 28.738 -0.055 0.000 1.108 508 Q HN 0.419 nan 8.270 nan 0.000 0.522 509 G N -1.236 107.561 108.800 -0.005 0.000 3.211 509 G HA2 -0.204 4.328 3.960 0.952 0.000 0.202 509 G HA3 -0.204 4.328 3.960 0.952 0.000 0.202 509 G C -0.567 174.369 174.900 0.059 0.000 1.035 509 G CA -0.383 44.718 45.100 0.001 0.000 0.846 509 G HN 0.198 nan 8.290 nan 0.000 0.464 510 W N 3.733 124.972 121.300 -0.101 0.000 2.477 510 W HA 0.426 5.653 4.660 0.946 0.000 0.339 510 W C 0.391 176.883 176.519 -0.044 0.000 1.195 510 W CA 0.488 57.787 57.345 -0.077 0.000 1.324 510 W CB 0.484 29.894 29.460 -0.083 0.000 1.170 510 W HN 0.088 nan 8.180 nan 0.000 0.570 511 K N 6.272 126.306 120.400 -0.610 0.000 2.291 511 K HA 0.491 5.383 4.320 0.952 0.000 0.242 511 K C 0.143 176.104 176.600 -1.064 0.000 1.098 511 K CA -0.524 55.398 56.287 -0.610 0.000 1.036 511 K CB 0.120 32.415 32.500 -0.341 0.000 1.655 511 K HN 0.471 nan 8.250 nan 0.000 0.432 512 A N 2.841 124.931 122.820 -1.216 0.000 2.546 512 A HA 0.101 4.992 4.320 0.952 0.000 0.243 512 A C -1.565 175.659 177.584 -0.599 0.000 1.063 512 A CA -0.773 50.530 52.037 -1.224 0.000 0.757 512 A CB -0.016 18.723 19.000 -0.436 0.000 0.991 512 A HN 0.429 nan 8.150 nan 0.000 0.503 513 P HA 0.040 nan 4.420 nan 0.000 0.245 513 P C 0.114 177.272 177.300 -0.236 0.000 1.212 513 P CA -0.171 62.801 63.100 -0.212 0.000 0.774 513 P CB 0.210 31.878 31.700 -0.054 0.000 0.999 514 R N -1.210 119.025 120.500 -0.441 0.000 3.416 514 R HA -0.129 4.782 4.340 0.952 0.000 0.263 514 R C 0.642 176.780 176.300 -0.271 0.000 1.053 514 R CA 0.961 56.620 56.100 -0.735 0.000 0.705 514 R CB -2.593 27.367 30.300 -0.566 0.000 1.124 514 R HN 0.338 nan 8.270 nan 0.000 0.444 515 G N -0.644 108.156 108.800 -0.001 0.000 2.521 515 G HA2 0.411 4.942 3.960 0.952 0.000 0.323 515 G HA3 0.411 4.942 3.960 0.952 0.000 0.323 515 G C 0.700 175.694 174.900 0.158 0.000 1.211 515 G CA -0.264 44.890 45.100 0.090 0.000 0.979 515 G HN 0.219 nan 8.290 nan 0.000 0.490 516 R N -1.244 119.309 120.500 0.089 0.000 2.153 516 R HA 0.161 5.072 4.340 0.952 0.000 0.218 516 R C -0.103 175.988 176.300 -0.349 0.000 1.072 516 R CA 0.956 57.007 56.100 -0.081 0.000 0.990 516 R CB -0.128 30.125 30.300 -0.079 0.000 0.889 516 R HN 0.325 nan 8.270 nan 0.000 0.452 517 F N 1.293 121.250 119.950 0.011 0.000 2.622 517 F HA 0.326 5.423 4.527 0.950 0.000 0.338 517 F C -1.142 174.626 175.800 -0.054 0.000 1.334 517 F CA -1.183 56.595 58.000 -0.369 0.000 1.179 517 F CB 0.998 39.587 39.000 -0.684 0.000 1.471 517 F HN -0.165 nan 8.300 nan 0.000 0.576 518 D N 1.728 122.349 120.400 0.367 0.000 2.317 518 D HA 0.232 5.443 4.640 0.952 0.000 0.234 518 D C 0.070 176.695 176.300 0.542 0.000 1.112 518 D CA -0.175 54.106 54.000 0.470 0.000 0.840 518 D CB 2.448 43.571 40.800 0.538 0.000 1.078 518 D HN -0.018 nan 8.370 nan 0.000 0.486 519 V N 3.699 123.882 119.914 0.448 0.000 2.493 519 V HA -0.044 4.648 4.120 0.952 0.000 0.292 519 V C 1.115 177.272 176.094 0.105 0.000 1.016 519 V CA -0.077 62.353 62.300 0.216 0.000 1.097 519 V CB -0.127 31.774 31.823 0.129 0.000 0.947 519 V HN 0.366 nan 8.190 nan 0.000 0.479 520 L N 8.348 129.532 121.223 -0.065 0.000 2.476 520 L HA 0.295 5.206 4.340 0.952 0.000 0.264 520 L C -1.723 174.949 176.870 -0.330 0.000 1.224 520 L CA -1.149 53.496 54.840 -0.325 0.000 0.821 520 L CB 0.575 42.544 42.059 -0.151 0.000 1.101 520 L HN 0.489 nan 8.230 nan 0.000 0.488 521 P HA 0.272 nan 4.420 nan 0.000 0.290 521 P C -1.095 176.138 177.300 -0.111 0.000 1.275 521 P CA -0.623 62.264 63.100 -0.355 0.000 0.841 521 P CB 1.211 32.525 31.700 -0.643 0.000 1.042 522 L N 2.466 123.715 121.223 0.043 0.000 2.426 522 L HA 0.268 5.179 4.340 0.952 0.000 0.271 522 L C 0.800 177.755 176.870 0.142 0.000 1.169 522 L CA -0.254 54.672 54.840 0.143 0.000 0.836 522 L CB 0.106 42.290 42.059 0.207 0.000 1.112 522 L HN 0.275 nan 8.230 nan 0.000 0.465 523 L N 5.204 126.536 121.223 0.181 0.000 2.366 523 L HA 0.450 5.361 4.340 0.952 0.000 0.266 523 L C -0.782 176.081 176.870 -0.012 0.000 1.010 523 L CA -0.342 54.520 54.840 0.038 0.000 0.879 523 L CB 0.845 42.973 42.059 0.115 0.000 1.228 523 L HN 0.511 nan 8.230 nan 0.000 0.439 524 L N 3.815 125.029 121.223 -0.016 0.000 2.309 524 L HA 0.483 5.394 4.340 0.952 0.000 0.282 524 L C -0.181 176.584 176.870 -0.174 0.000 1.036 524 L CA -0.344 54.468 54.840 -0.046 0.000 0.806 524 L CB 1.698 43.766 42.059 0.015 0.000 1.220 524 L HN 0.543 nan 8.230 nan 0.000 0.429 525 Q N 2.767 122.468 119.800 -0.165 0.000 2.327 525 Q HA 0.687 5.598 4.340 0.952 0.000 0.270 525 Q C -1.457 174.383 176.000 -0.267 0.000 1.022 525 Q CA -0.590 55.077 55.803 -0.226 0.000 0.773 525 Q CB 2.065 30.721 28.738 -0.136 0.000 1.251 525 Q HN 0.786 nan 8.270 nan 0.000 0.457 526 A N 4.131 126.727 122.820 -0.374 0.000 2.342 526 A HA 0.462 5.354 4.320 0.952 0.000 0.323 526 A C 0.075 177.165 177.584 -0.824 0.000 1.125 526 A CA -0.474 51.091 52.037 -0.788 0.000 0.785 526 A CB 0.844 19.648 19.000 -0.327 0.000 1.221 526 A HN 1.002 nan 8.150 nan 0.000 0.463 527 N N 0.541 118.407 118.700 -1.390 0.000 2.693 527 N HA -0.243 5.069 4.740 0.952 0.000 0.249 527 N C 1.088 176.429 175.510 -0.283 0.000 1.119 527 N CA 2.399 55.127 53.050 -0.536 0.000 0.717 527 N CB -0.908 37.466 38.487 -0.189 0.000 1.071 527 N HN 2.108 nan 8.380 nan 0.000 0.555 528 G N -1.591 107.027 108.800 -0.303 0.000 2.234 528 G HA2 -0.360 4.171 3.960 0.952 0.000 0.260 528 G HA3 -0.360 4.171 3.960 0.952 0.000 0.260 528 G C 0.426 175.253 174.900 -0.122 0.000 0.987 528 G CA 0.476 45.464 45.100 -0.188 0.000 0.625 528 G HN 0.525 nan 8.290 nan 0.000 0.532 529 N N 1.512 120.116 118.700 -0.159 0.000 2.207 529 N HA 0.236 5.548 4.740 0.952 0.000 0.223 529 N C -0.050 175.391 175.510 -0.116 0.000 1.339 529 N CA 0.320 53.316 53.050 -0.090 0.000 0.889 529 N CB 0.122 38.551 38.487 -0.095 0.000 1.128 529 N HN 0.280 nan 8.380 nan 0.000 0.456 530 D N 0.788 121.146 120.400 -0.069 0.000 2.372 530 D HA 0.195 5.407 4.640 0.952 0.000 0.243 530 D C -1.859 174.220 176.300 -0.368 0.000 1.121 530 D CA -0.754 53.126 54.000 -0.201 0.000 0.898 530 D CB 0.110 40.964 40.800 0.090 0.000 1.202 530 D HN 0.284 nan 8.370 nan 0.000 0.428 531 P HA 0.129 nan 4.420 nan 0.000 0.272 531 P C -0.693 176.366 177.300 -0.403 0.000 1.223 531 P CA -0.214 62.483 63.100 -0.671 0.000 0.784 531 P CB 1.183 32.045 31.700 -1.395 0.000 0.923 532 E N 0.752 120.774 120.200 -0.296 0.000 2.277 532 E HA 0.486 5.407 4.350 0.952 0.000 0.266 532 E C -0.481 175.900 176.600 -0.365 0.000 0.901 532 E CA -1.015 55.194 56.400 -0.318 0.000 0.782 532 E CB 1.723 31.216 29.700 -0.345 0.000 1.228 532 E HN 0.362 nan 8.360 nan 0.000 0.424 533 L N 1.744 122.660 121.223 -0.511 0.000 2.399 533 L HA 0.568 5.480 4.340 0.952 0.000 0.265 533 L C -0.832 175.535 176.870 -0.839 0.000 1.089 533 L CA -0.409 54.169 54.840 -0.437 0.000 0.802 533 L CB 0.429 42.322 42.059 -0.276 0.000 1.180 533 L HN 0.486 nan 8.230 nan 0.000 0.454 534 F N -0.199 119.607 119.950 -0.240 0.000 2.650 534 F HA 0.243 4.416 4.527 -0.589 0.000 0.310 534 F C -0.327 175.352 175.800 -0.201 0.000 1.112 534 F CA -0.627 57.142 58.000 -0.385 0.000 0.986 534 F CB 1.754 40.304 39.000 -0.749 0.000 1.285 534 F HN 0.333 nan 8.300 nan 0.000 0.440 535 Q N 3.814 123.633 119.800 0.031 0.000 2.303 535 Q HA 0.537 5.448 4.340 0.952 0.000 0.257 535 Q C -0.762 175.393 176.000 0.259 0.000 0.941 535 Q CA -0.518 55.363 55.803 0.130 0.000 0.931 535 Q CB 1.047 29.869 28.738 0.140 0.000 1.215 535 Q HN 0.708 nan 8.270 nan 0.000 0.437 536 I N 6.901 127.633 120.570 0.271 0.000 2.598 536 I HA 0.063 4.804 4.170 0.952 0.000 0.284 536 I C -1.923 174.323 176.117 0.215 0.000 1.140 536 I CA -1.824 59.653 61.300 0.294 0.000 1.420 536 I CB 0.551 38.637 38.000 0.143 0.000 1.387 536 I HN 0.496 nan 8.210 nan 0.000 0.553 537 P HA -0.031 nan 4.420 nan 0.000 0.255 537 P C -1.974 175.391 177.300 0.110 0.000 1.173 537 P CA -0.621 62.572 63.100 0.156 0.000 0.780 537 P CB 0.068 31.844 31.700 0.128 0.000 0.758 538 P HA -0.256 nan 4.420 nan 0.000 0.217 538 P C 1.418 178.762 177.300 0.072 0.000 1.151 538 P CA 1.456 64.612 63.100 0.093 0.000 0.849 538 P CB -0.234 31.523 31.700 0.095 0.000 0.787 539 E N -0.191 120.048 120.200 0.065 0.000 2.401 539 E HA -0.143 4.778 4.350 0.952 0.000 0.199 539 E C 1.571 178.196 176.600 0.041 0.000 1.023 539 E CA 1.036 57.465 56.400 0.048 0.000 0.859 539 E CB -0.988 28.738 29.700 0.043 0.000 0.780 539 E HN 0.342 nan 8.360 nan 0.000 0.523 540 L N 0.833 122.084 121.223 0.046 0.000 2.554 540 L HA 0.150 5.062 4.340 0.952 0.000 0.225 540 L C 0.553 177.448 176.870 0.042 0.000 1.104 540 L CA -0.108 54.754 54.840 0.036 0.000 0.866 540 L CB 0.741 42.815 42.059 0.025 0.000 1.047 540 L HN -0.121 nan 8.230 nan 0.000 0.468 541 V N 2.487 122.431 119.914 0.049 0.000 2.322 541 V HA 0.114 4.805 4.120 0.952 0.000 0.258 541 V C 0.063 176.195 176.094 0.063 0.000 1.074 541 V CA -0.464 61.867 62.300 0.052 0.000 0.909 541 V CB 1.098 32.951 31.823 0.050 0.000 1.090 541 V HN 0.061 nan 8.190 nan 0.000 0.486 542 L N 6.068 127.330 121.223 0.065 0.000 2.360 542 L HA 0.438 5.349 4.340 0.952 0.000 0.276 542 L C 0.125 177.033 176.870 0.063 0.000 1.121 542 L CA 0.712 55.580 54.840 0.046 0.000 0.845 542 L CB 0.315 42.394 42.059 0.032 0.000 1.143 542 L HN 0.653 nan 8.230 nan 0.000 0.452 543 E N 3.414 123.632 120.200 0.030 0.000 2.312 543 E HA 0.607 5.529 4.350 0.952 0.000 0.267 543 E C -1.456 175.101 176.600 -0.072 0.000 0.894 543 E CA -1.020 55.403 56.400 0.037 0.000 0.773 543 E CB 2.523 32.282 29.700 0.097 0.000 1.241 543 E HN 0.393 nan 8.360 nan 0.000 0.432 544 V N 3.304 123.151 119.914 -0.111 0.000 2.407 544 V HA 0.328 5.019 4.120 0.952 0.000 0.291 544 V C -2.281 173.791 176.094 -0.037 0.000 1.018 544 V CA -1.875 60.308 62.300 -0.194 0.000 0.842 544 V CB 1.453 32.925 31.823 -0.586 0.000 0.996 544 V HN 0.556 nan 8.190 nan 0.000 0.426 545 P HA 0.284 nan 4.420 nan 0.000 0.276 545 P C -0.885 176.460 177.300 0.074 0.000 1.235 545 P CA -0.181 62.924 63.100 0.007 0.000 0.772 545 P CB 1.201 32.900 31.700 -0.001 0.000 0.871 546 I N 4.993 125.641 120.570 0.130 0.000 2.304 546 I HA 0.302 5.043 4.170 0.952 0.000 0.291 546 I C 1.165 177.483 176.117 0.334 0.000 1.018 546 I CA -0.323 61.129 61.300 0.253 0.000 1.260 546 I CB 0.220 38.439 38.000 0.365 0.000 1.390 546 I HN 0.431 nan 8.210 nan 0.000 0.475 547 R N 5.187 125.873 120.500 0.311 0.000 2.837 547 R HA 0.506 5.417 4.340 0.952 0.000 0.271 547 R C -0.985 175.397 176.300 0.137 0.000 0.993 547 R CA -0.704 55.590 56.100 0.324 0.000 0.931 547 R CB 1.946 32.383 30.300 0.228 0.000 1.206 547 R HN 0.523 nan 8.270 nan 0.000 0.474 548 H N 2.358 121.304 119.070 -0.207 0.000 2.472 548 H HA 0.313 5.441 4.556 0.952 0.000 0.335 548 H C -1.752 173.235 175.328 -0.568 0.000 1.136 548 H CA -2.059 53.627 56.048 -0.603 0.000 1.264 548 H CB 2.254 31.431 29.762 -0.975 0.000 1.486 548 H HN 0.372 nan 8.280 nan 0.000 0.517 549 P HA 0.104 nan 4.420 nan 0.000 0.256 549 P C 0.018 177.112 177.300 -0.343 0.000 1.335 549 P CA 0.584 63.091 63.100 -0.989 0.000 0.808 549 P CB 0.464 31.237 31.700 -1.545 0.000 1.305 550 K N -1.725 118.637 120.400 -0.064 0.000 2.706 550 K HA 0.192 5.083 4.320 0.952 0.000 0.179 550 K C 0.262 176.953 176.600 0.151 0.000 1.768 550 K CA -0.012 56.271 56.287 -0.007 0.000 1.281 550 K CB 0.447 32.916 32.500 -0.050 0.000 1.819 550 K HN 0.026 nan 8.250 nan 0.000 0.602 551 F N 2.957 122.679 119.950 -0.380 0.000 2.351 551 F HA 0.134 5.232 4.527 0.952 0.000 0.362 551 F C 0.334 175.826 175.800 -0.513 0.000 1.131 551 F CA -0.827 56.804 58.000 -0.616 0.000 1.187 551 F CB 0.791 39.037 39.000 -1.256 0.000 1.434 551 F HN -0.049 nan 8.300 nan 0.000 0.553 552 D N 2.410 122.799 120.400 -0.019 0.000 2.309 552 D HA -0.185 5.027 4.640 0.952 0.000 0.212 552 D C 1.989 178.341 176.300 0.086 0.000 0.968 552 D CA 1.006 55.033 54.000 0.045 0.000 0.882 552 D CB -0.025 40.834 40.800 0.098 0.000 0.918 552 D HN 0.666 nan 8.370 nan 0.000 0.503 553 W N -0.480 120.928 121.300 0.180 0.000 2.678 553 W HA 0.014 5.245 4.660 0.952 0.000 0.256 553 W C 1.399 178.027 176.519 0.182 0.000 1.280 553 W CA -0.394 57.031 57.345 0.133 0.000 1.345 553 W CB -1.171 28.329 29.460 0.066 0.000 1.118 553 W HN -0.141 nan 8.180 nan 0.000 0.629 554 F N 3.898 123.549 119.950 -0.497 0.000 2.120 554 F HA -0.285 4.813 4.527 0.952 0.000 0.300 554 F C 2.692 178.485 175.800 -0.012 0.000 1.095 554 F CA 3.324 61.091 58.000 -0.389 0.000 1.249 554 F CB -0.336 38.379 39.000 -0.475 0.000 0.995 554 F HN -0.099 nan 8.300 nan 0.000 0.480 555 K N -0.621 119.861 120.400 0.136 0.000 2.211 555 K HA -0.208 4.683 4.320 0.952 0.000 0.204 555 K C 1.428 178.059 176.600 0.053 0.000 1.047 555 K CA 1.904 58.247 56.287 0.095 0.000 0.935 555 K CB -0.684 31.881 32.500 0.108 0.000 0.728 555 K HN 0.231 nan 8.250 nan 0.000 0.452 556 D N 1.349 121.807 120.400 0.096 0.000 2.310 556 D HA -0.069 5.143 4.640 0.952 0.000 0.212 556 D C 1.877 178.210 176.300 0.054 0.000 0.965 556 D CA 0.766 54.823 54.000 0.094 0.000 0.879 556 D CB -0.030 40.858 40.800 0.147 0.000 0.921 556 D HN 0.284 nan 8.370 nan 0.000 0.510 557 L N 0.135 121.353 121.223 -0.007 0.000 2.265 557 L HA -0.052 4.860 4.340 0.952 0.000 0.215 557 L C 1.613 178.467 176.870 -0.026 0.000 1.117 557 L CA 0.809 55.611 54.840 -0.065 0.000 0.782 557 L CB -0.535 41.349 42.059 -0.292 0.000 0.914 557 L HN 0.104 nan 8.230 nan 0.000 0.441 558 G N 0.565 109.352 108.800 -0.023 0.000 2.221 558 G HA2 -0.277 4.255 3.960 0.952 0.000 0.265 558 G HA3 -0.277 4.255 3.960 0.952 0.000 0.265 558 G C 0.082 174.973 174.900 -0.016 0.000 1.041 558 G CA -0.037 45.072 45.100 0.015 0.000 0.807 558 G HN 0.249 nan 8.290 nan 0.000 0.502 559 L N -0.495 120.661 121.223 -0.112 0.000 2.357 559 L HA 0.784 5.695 4.340 0.952 0.000 0.273 559 L C 0.659 177.371 176.870 -0.264 0.000 1.080 559 L CA -0.473 54.235 54.840 -0.221 0.000 0.803 559 L CB 1.514 43.406 42.059 -0.278 0.000 1.174 559 L HN 0.491 nan 8.230 nan 0.000 0.443 560 K N 1.085 121.195 120.400 -0.483 0.000 2.607 560 K HA 0.475 5.366 4.320 0.952 0.000 0.287 560 K C -2.086 174.566 176.600 0.087 0.000 0.996 560 K CA -1.049 55.122 56.287 -0.193 0.000 0.876 560 K CB 2.226 34.541 32.500 -0.308 0.000 1.496 560 K HN 0.598 nan 8.250 nan 0.000 0.415 561 W N 2.229 123.570 121.300 0.069 0.000 3.075 561 W HA 0.374 5.608 4.660 0.958 0.000 0.334 561 W C -1.273 175.387 176.519 0.236 0.000 1.243 561 W CA -0.869 56.604 57.345 0.214 0.000 1.170 561 W CB 1.761 31.210 29.460 -0.019 0.000 1.452 561 W HN 0.711 nan 8.180 nan 0.000 0.572 562 Y N 0.164 120.416 120.300 -0.079 0.000 2.307 562 Y HA 0.567 5.692 4.550 0.958 0.000 0.324 562 Y C 0.976 177.101 175.900 0.376 0.000 1.238 562 Y CA 0.025 58.146 58.100 0.034 0.000 1.280 562 Y CB 0.448 38.786 38.460 -0.203 0.000 1.248 562 Y HN 0.431 nan 8.280 nan 0.000 0.508 563 G N 1.522 110.557 108.800 0.392 0.000 2.777 563 G HA2 0.045 4.577 3.960 0.952 0.000 0.211 563 G HA3 0.045 4.577 3.960 0.952 0.000 0.211 563 G C -0.379 174.841 174.900 0.533 0.000 1.149 563 G CA -0.049 45.343 45.100 0.487 0.000 0.785 563 G HN 0.513 nan 8.290 nan 0.000 0.536 564 L N 2.658 124.166 121.223 0.475 0.000 2.283 564 L HA 0.455 5.366 4.340 0.952 0.000 0.281 564 L C -2.284 174.748 176.870 0.269 0.000 1.033 564 L CA -2.691 52.338 54.840 0.315 0.000 0.848 564 L CB 1.563 43.750 42.059 0.213 0.000 1.226 564 L HN -0.180 nan 8.230 nan 0.000 0.429 565 P HA 0.278 nan 4.420 nan 0.000 0.286 565 P C -1.155 176.049 177.300 -0.159 0.000 1.321 565 P CA -0.285 62.659 63.100 -0.260 0.000 0.790 565 P CB 1.330 32.427 31.700 -1.005 0.000 0.897 566 A N 4.629 127.370 122.820 -0.132 0.000 3.082 566 A HA 0.321 5.212 4.320 0.952 0.000 0.328 566 A C -0.055 177.277 177.584 -0.420 0.000 1.089 566 A CA -0.627 51.252 52.037 -0.264 0.000 0.802 566 A CB 0.304 19.191 19.000 -0.187 0.000 1.138 566 A HN 0.296 nan 8.150 nan 0.000 0.474 567 V N 2.383 121.900 119.914 -0.662 0.000 2.539 567 V HA 0.022 4.713 4.120 0.952 0.000 0.300 567 V C 1.373 177.038 176.094 -0.715 0.000 1.019 567 V CA 1.713 63.576 62.300 -0.728 0.000 1.160 567 V CB 0.507 31.705 31.823 -1.042 0.000 0.901 567 V HN 1.032 nan 8.190 nan 0.000 0.481 568 S N 1.807 117.285 115.700 -0.370 0.000 2.666 568 S HA 0.062 5.103 4.470 0.952 0.000 0.239 568 S C 0.868 175.404 174.600 -0.106 0.000 1.031 568 S CA -0.012 58.053 58.200 -0.226 0.000 1.015 568 S CB -0.038 63.060 63.200 -0.169 0.000 0.981 568 S HN 0.828 nan 8.310 nan 0.000 0.547 569 N N 1.204 119.843 118.700 -0.102 0.000 2.235 569 N HA 0.290 5.601 4.740 0.952 0.000 0.209 569 N C 0.043 175.568 175.510 0.024 0.000 1.122 569 N CA -0.276 52.744 53.050 -0.051 0.000 0.845 569 N CB -0.270 38.163 38.487 -0.091 0.000 1.004 569 N HN 0.393 nan 8.380 nan 0.000 0.499 570 M N 0.267 119.918 119.600 0.085 0.000 2.494 570 M HA 0.370 5.421 4.480 0.952 0.000 0.300 570 M C -0.501 175.924 176.300 0.209 0.000 1.189 570 M CA -0.890 54.517 55.300 0.179 0.000 0.982 570 M CB 1.868 34.626 32.600 0.263 0.000 1.534 570 M HN 0.007 nan 8.290 nan 0.000 0.488 571 L N 2.202 123.545 121.223 0.199 0.000 2.325 571 L HA 0.495 5.406 4.340 0.952 0.000 0.281 571 L C -1.457 175.508 176.870 0.159 0.000 1.004 571 L CA -0.950 53.990 54.840 0.166 0.000 0.823 571 L CB 1.268 43.377 42.059 0.085 0.000 1.236 571 L HN 0.535 nan 8.230 nan 0.000 0.415 572 L N 5.119 126.441 121.223 0.165 0.000 2.265 572 L HA 0.412 5.323 4.340 0.952 0.000 0.288 572 L C -0.356 176.540 176.870 0.043 0.000 1.058 572 L CA 0.361 55.188 54.840 -0.021 0.000 0.809 572 L CB 1.192 43.226 42.059 -0.042 0.000 1.179 572 L HN 0.701 nan 8.230 nan 0.000 0.429 573 E N 5.916 126.059 120.200 -0.093 0.000 2.145 573 E HA 0.531 5.453 4.350 0.952 0.000 0.270 573 E C -1.472 175.052 176.600 -0.126 0.000 0.906 573 E CA -0.498 55.859 56.400 -0.072 0.000 0.761 573 E CB 0.971 30.620 29.700 -0.085 0.000 1.116 573 E HN 0.706 nan 8.360 nan 0.000 0.408 574 I N 3.410 123.910 120.570 -0.116 0.000 2.499 574 I HA 0.318 5.060 4.170 0.952 0.000 0.288 574 I C 0.703 176.579 176.117 -0.403 0.000 1.048 574 I CA -0.828 60.274 61.300 -0.330 0.000 1.062 574 I CB 2.095 39.888 38.000 -0.345 0.000 1.238 574 I HN 0.871 nan 8.210 nan 0.000 0.426 575 G N 4.207 112.709 108.800 -0.496 0.000 2.422 575 G HA2 -0.110 4.421 3.960 0.952 0.000 0.301 575 G HA3 -0.110 4.421 3.960 0.952 0.000 0.301 575 G C 1.056 175.988 174.900 0.053 0.000 0.981 575 G CA 0.962 45.983 45.100 -0.132 0.000 0.994 575 G HN 1.567 nan 8.290 nan 0.000 0.514 576 G N -1.845 106.945 108.800 -0.017 0.000 2.320 576 G HA2 -0.259 4.272 3.960 0.952 0.000 0.242 576 G HA3 -0.259 4.272 3.960 0.952 0.000 0.242 576 G C 0.610 175.470 174.900 -0.067 0.000 1.033 576 G CA 0.447 45.550 45.100 0.006 0.000 0.620 576 G HN 1.308 nan 8.290 nan 0.000 0.517 577 L N 1.097 122.226 121.223 -0.158 0.000 2.417 577 L HA 0.520 5.431 4.340 0.952 0.000 0.268 577 L C 0.371 177.007 176.870 -0.389 0.000 1.158 577 L CA -0.128 54.501 54.840 -0.351 0.000 0.819 577 L CB 0.737 42.463 42.059 -0.555 0.000 1.112 577 L HN 0.220 nan 8.230 nan 0.000 0.458 578 E N 2.720 122.636 120.200 -0.473 0.000 2.155 578 E HA 0.347 5.268 4.350 0.952 0.000 0.264 578 E C -1.455 174.875 176.600 -0.450 0.000 0.886 578 E CA -0.353 55.851 56.400 -0.327 0.000 0.752 578 E CB 1.411 31.014 29.700 -0.162 0.000 1.133 578 E HN 0.282 nan 8.360 nan 0.000 0.414 579 F N 1.949 121.870 119.950 -0.048 0.000 2.293 579 F HA 0.099 5.195 4.527 0.949 0.000 0.370 579 F C 1.495 177.323 175.800 0.047 0.000 1.090 579 F CA -0.526 57.468 58.000 -0.011 0.000 1.133 579 F CB 1.091 40.065 39.000 -0.043 0.000 1.360 579 F HN 0.413 nan 8.300 nan 0.000 0.489 580 S N 1.142 116.949 115.700 0.178 0.000 2.515 580 S HA 0.215 5.256 4.470 0.952 0.000 0.231 580 S C 0.810 175.526 174.600 0.194 0.000 0.987 580 S CA 0.267 58.559 58.200 0.153 0.000 0.936 580 S CB 0.040 63.304 63.200 0.106 0.000 0.766 580 S HN 0.487 nan 8.310 nan 0.000 0.528 581 A N 1.042 124.026 122.820 0.274 0.000 2.409 581 A HA 0.589 5.480 4.320 0.952 0.000 0.300 581 A C -0.109 177.701 177.584 0.378 0.000 1.273 581 A CA -0.667 51.556 52.037 0.309 0.000 0.774 581 A CB 0.211 19.409 19.000 0.330 0.000 1.144 581 A HN 0.983 nan 8.150 nan 0.000 0.472 582 C N 1.002 120.477 119.300 0.290 0.000 3.421 582 C HA 0.486 5.518 4.460 0.952 0.000 0.194 582 C C -2.650 172.477 174.990 0.228 0.000 1.418 582 C CA -1.798 57.369 59.018 0.248 0.000 1.226 582 C CB -0.199 27.710 27.740 0.281 0.000 1.875 582 C HN 0.583 nan 8.230 nan 0.000 0.561 583 P HA 0.293 nan 4.420 nan 0.000 0.265 583 P C -0.627 176.678 177.300 0.009 0.000 1.193 583 P CA 0.978 64.035 63.100 -0.072 0.000 0.765 583 P CB 0.510 32.126 31.700 -0.139 0.000 0.823 584 F N -0.071 119.812 119.950 -0.113 0.000 2.599 584 F HA 0.763 5.863 4.527 0.954 0.000 0.311 584 F C -0.793 174.925 175.800 -0.137 0.000 1.076 584 F CA -1.209 56.731 58.000 -0.101 0.000 0.937 584 F CB 1.645 40.458 39.000 -0.310 0.000 1.282 584 F HN 0.410 nan 8.300 nan 0.000 0.460 585 S N 0.500 116.294 115.700 0.156 0.000 2.556 585 S HA 0.946 5.988 4.470 0.952 0.000 0.271 585 S C -0.714 173.842 174.600 -0.073 0.000 1.135 585 S CA -0.158 58.062 58.200 0.033 0.000 0.858 585 S CB 1.512 64.810 63.200 0.162 0.000 1.114 585 S HN 1.477 nan 8.310 nan 0.000 0.468 586 G N 0.140 108.849 108.800 -0.152 0.000 3.324 586 G HA2 0.733 5.264 3.960 0.952 0.000 0.188 586 G HA3 0.733 5.264 3.960 0.952 0.000 0.188 586 G C -1.478 173.403 174.900 -0.032 0.000 1.384 586 G CA -0.232 44.694 45.100 -0.289 0.000 0.841 586 G HN 1.174 nan 8.290 nan 0.000 0.758 587 W N -1.497 119.798 121.300 -0.008 0.000 3.118 587 W HA 0.782 6.013 4.660 0.951 0.000 0.328 587 W C -1.523 174.984 176.519 -0.020 0.000 1.239 587 W CA -2.271 55.082 57.345 0.013 0.000 1.176 587 W CB 0.312 29.826 29.460 0.090 0.000 1.433 587 W HN 0.454 nan 8.180 nan 0.000 0.562 588 Y N 2.576 123.063 120.300 0.312 0.000 2.480 588 Y HA 0.233 5.354 4.550 0.952 0.000 0.338 588 Y C 0.951 176.914 175.900 0.105 0.000 1.220 588 Y CA -0.299 57.862 58.100 0.102 0.000 1.430 588 Y CB 1.033 39.443 38.460 -0.084 0.000 1.311 588 Y HN 0.432 nan 8.280 nan 0.000 0.575 589 M N 2.422 122.166 119.600 0.241 0.000 2.238 589 M HA 0.337 5.389 4.480 0.952 0.000 0.350 589 M C 1.114 177.413 176.300 -0.002 0.000 1.138 589 M CA -0.077 55.297 55.300 0.123 0.000 1.040 589 M CB 1.331 33.978 32.600 0.078 0.000 1.639 589 M HN 0.873 nan 8.290 nan 0.000 0.451 590 G N 1.612 110.373 108.800 -0.064 0.000 2.624 590 G HA2 -0.345 4.187 3.960 0.952 0.000 0.221 590 G HA3 -0.345 4.187 3.960 0.952 0.000 0.221 590 G C 1.156 175.909 174.900 -0.245 0.000 1.169 590 G CA 1.952 46.937 45.100 -0.191 0.000 0.771 590 G HN 0.895 nan 8.290 nan 0.000 0.598 591 T N -0.856 113.590 114.554 -0.180 0.000 2.849 591 T HA -0.066 4.856 4.350 0.952 0.000 0.270 591 T C 1.939 176.475 174.700 -0.272 0.000 1.066 591 T CA 1.714 63.664 62.100 -0.250 0.000 1.130 591 T CB -0.341 68.351 68.868 -0.295 0.000 0.864 591 T HN 0.555 nan 8.240 nan 0.000 0.481 592 E N 0.914 120.976 120.200 -0.229 0.000 2.085 592 E HA -0.085 4.836 4.350 0.952 0.000 0.194 592 E C 2.060 178.401 176.600 -0.430 0.000 0.994 592 E CA 1.591 57.866 56.400 -0.208 0.000 0.801 592 E CB -0.326 29.394 29.700 0.033 0.000 0.743 592 E HN 0.646 nan 8.360 nan 0.000 0.453 593 I N -0.208 119.931 120.570 -0.719 0.000 2.512 593 I HA -0.008 4.733 4.170 0.952 0.000 0.247 593 I C 2.592 178.111 176.117 -0.998 0.000 1.094 593 I CA 0.781 61.357 61.300 -1.207 0.000 1.427 593 I CB -0.503 36.541 38.000 -1.593 0.000 1.149 593 I HN 0.072 nan 8.210 nan 0.000 0.438 594 G N 0.902 109.329 108.800 -0.622 0.000 2.422 594 G HA2 -0.124 4.407 3.960 0.952 0.000 0.218 594 G HA3 -0.124 4.407 3.960 0.952 0.000 0.218 594 G C 1.621 176.443 174.900 -0.130 0.000 1.146 594 G CA 1.040 45.983 45.100 -0.262 0.000 0.769 594 G HN 0.216 nan 8.290 nan 0.000 0.547 595 V N 0.155 119.948 119.914 -0.203 0.000 2.436 595 V HA 0.071 4.762 4.120 0.952 0.000 0.240 595 V C 2.815 178.833 176.094 -0.127 0.000 1.040 595 V CA 1.026 63.240 62.300 -0.144 0.000 1.052 595 V CB -0.261 31.448 31.823 -0.190 0.000 0.707 595 V HN 0.118 nan 8.190 nan 0.000 0.469 596 R N 0.658 121.048 120.500 -0.183 0.000 2.052 596 R HA -0.011 4.900 4.340 0.952 0.000 0.224 596 R C 1.974 178.212 176.300 -0.104 0.000 1.149 596 R CA 1.434 57.451 56.100 -0.139 0.000 0.962 596 R CB -1.115 29.091 30.300 -0.157 0.000 0.856 596 R HN 0.476 nan 8.270 nan 0.000 0.433 597 D N 0.119 120.372 120.400 -0.244 0.000 2.144 597 D HA -0.143 5.068 4.640 0.952 0.000 0.199 597 D C 2.031 178.339 176.300 0.014 0.000 0.984 597 D CA 1.244 55.110 54.000 -0.224 0.000 0.834 597 D CB -0.188 40.122 40.800 -0.817 0.000 0.955 597 D HN 0.366 nan 8.370 nan 0.000 0.465 598 Y N -0.163 120.042 120.300 -0.159 0.000 2.262 598 Y HA -0.042 5.079 4.550 0.952 0.000 0.295 598 Y C 2.468 178.418 175.900 0.084 0.000 1.121 598 Y CA 0.271 58.368 58.100 -0.005 0.000 1.144 598 Y CB 0.234 38.659 38.460 -0.058 0.000 1.043 598 Y HN 0.002 nan 8.280 nan 0.000 0.528 599 C N -0.637 118.778 119.300 0.192 0.000 2.735 599 C HA 0.102 5.133 4.460 0.952 0.000 0.271 599 C C 0.305 175.344 174.990 0.082 0.000 1.281 599 C CA -0.706 58.387 59.018 0.126 0.000 1.719 599 C CB -0.920 26.868 27.740 0.079 0.000 2.024 599 C HN 0.269 nan 8.230 nan 0.000 0.566 600 D N 1.560 122.000 120.400 0.066 0.000 2.533 600 D HA -0.028 5.184 4.640 0.952 0.000 0.236 600 D C 0.974 177.314 176.300 0.067 0.000 1.137 600 D CA 0.535 54.562 54.000 0.045 0.000 0.867 600 D CB 0.316 41.140 40.800 0.040 0.000 1.170 600 D HN 0.203 nan 8.370 nan 0.000 0.474 601 N N 0.741 119.469 118.700 0.047 0.000 2.149 601 N HA -0.187 5.124 4.740 0.952 0.000 0.188 601 N C 1.141 176.682 175.510 0.051 0.000 1.019 601 N CA 1.460 54.541 53.050 0.051 0.000 0.857 601 N CB 0.129 38.639 38.487 0.038 0.000 0.997 601 N HN 0.292 nan 8.380 nan 0.000 0.426 602 S N -1.116 114.613 115.700 0.048 0.000 2.634 602 S HA 0.279 5.320 4.470 0.952 0.000 0.221 602 S C 0.882 175.516 174.600 0.057 0.000 0.952 602 S CA -0.477 57.749 58.200 0.044 0.000 0.930 602 S CB 0.235 63.459 63.200 0.040 0.000 0.780 602 S HN 0.062 nan 8.310 nan 0.000 0.498 603 R N 0.258 120.810 120.500 0.087 0.000 2.769 603 R HA 0.393 5.304 4.340 0.952 0.000 0.117 603 R C 0.556 176.922 176.300 0.110 0.000 1.152 603 R CA -0.546 55.640 56.100 0.144 0.000 0.887 603 R CB -1.099 29.341 30.300 0.234 0.000 1.099 603 R HN 0.300 nan 8.270 nan 0.000 0.398 604 Y N 1.742 122.148 120.300 0.177 0.000 2.616 604 Y HA -0.051 5.070 4.550 0.951 0.000 0.296 604 Y C 0.520 176.492 175.900 0.119 0.000 1.154 604 Y CA 0.449 58.650 58.100 0.169 0.000 1.325 604 Y CB -0.688 37.941 38.460 0.280 0.000 1.007 604 Y HN 0.474 nan 8.280 nan 0.000 0.542 605 N N 1.333 120.160 118.700 0.212 0.000 2.777 605 N HA -0.238 5.073 4.740 0.952 0.000 0.290 605 N C 0.396 175.996 175.510 0.150 0.000 1.040 605 N CA 0.853 53.993 53.050 0.149 0.000 0.819 605 N CB -0.970 37.575 38.487 0.096 0.000 0.952 605 N HN 0.661 nan 8.380 nan 0.000 0.584 606 I N -1.960 118.711 120.570 0.169 0.000 4.018 606 I HA 0.123 4.865 4.170 0.952 0.000 0.337 606 I C 1.525 177.739 176.117 0.162 0.000 1.327 606 I CA -0.485 60.900 61.300 0.141 0.000 1.100 606 I CB -0.084 37.970 38.000 0.091 0.000 1.025 606 I HN 0.197 nan 8.210 nan 0.000 0.396 607 L N 1.463 122.798 121.223 0.187 0.000 2.034 607 L HA -0.254 4.657 4.340 0.952 0.000 0.217 607 L C 2.660 179.729 176.870 0.333 0.000 1.077 607 L CA 2.081 57.069 54.840 0.246 0.000 0.769 607 L CB -0.580 41.599 42.059 0.199 0.000 0.890 607 L HN 0.392 nan 8.230 nan 0.000 0.435 608 E N -0.218 120.163 120.200 0.300 0.000 2.023 608 E HA -0.264 4.658 4.350 0.952 0.000 0.196 608 E C 2.018 178.673 176.600 0.092 0.000 1.003 608 E CA 1.713 58.236 56.400 0.205 0.000 0.809 608 E CB -0.136 29.634 29.700 0.117 0.000 0.755 608 E HN 0.551 nan 8.360 nan 0.000 0.449 609 E N 0.336 120.582 120.200 0.077 0.000 2.065 609 E HA -0.233 4.688 4.350 0.952 0.000 0.201 609 E C 2.197 178.820 176.600 0.039 0.000 1.016 609 E CA 1.765 58.183 56.400 0.030 0.000 0.818 609 E CB -0.224 29.501 29.700 0.043 0.000 0.749 609 E HN 0.090 nan 8.360 nan 0.000 0.453 610 V N 1.260 121.269 119.914 0.159 0.000 2.427 610 V HA -0.262 4.429 4.120 0.952 0.000 0.248 610 V C 2.320 178.541 176.094 0.213 0.000 1.051 610 V CA 1.704 64.193 62.300 0.314 0.000 1.048 610 V CB -0.845 31.260 31.823 0.471 0.000 0.666 610 V HN 0.366 nan 8.190 nan 0.000 0.456 611 A N 0.153 123.094 122.820 0.201 0.000 1.865 611 A HA -0.255 4.636 4.320 0.952 0.000 0.217 611 A C 2.307 179.857 177.584 -0.056 0.000 1.191 611 A CA 2.131 54.265 52.037 0.162 0.000 0.623 611 A CB -0.480 18.658 19.000 0.231 0.000 0.826 611 A HN 0.537 nan 8.150 nan 0.000 0.444 612 K N -0.128 120.192 120.400 -0.133 0.000 2.032 612 K HA -0.159 4.732 4.320 0.952 0.000 0.209 612 K C 1.929 178.345 176.600 -0.307 0.000 1.048 612 K CA 1.746 57.906 56.287 -0.211 0.000 0.927 612 K CB -0.232 32.157 32.500 -0.185 0.000 0.712 612 K HN 0.391 nan 8.250 nan 0.000 0.441 613 K N 0.218 120.354 120.400 -0.441 0.000 2.442 613 K HA -0.055 4.837 4.320 0.952 0.000 0.198 613 K C 1.739 177.757 176.600 -0.970 0.000 1.044 613 K CA 0.940 56.686 56.287 -0.902 0.000 0.948 613 K CB 0.010 31.613 32.500 -1.495 0.000 0.762 613 K HN 0.226 nan 8.250 nan 0.000 0.472 614 M N -0.155 119.172 119.600 -0.455 0.000 2.465 614 M HA -0.012 5.040 4.480 0.952 0.000 0.249 614 M C -0.272 175.909 176.300 -0.199 0.000 1.130 614 M CA 0.164 55.323 55.300 -0.236 0.000 1.067 614 M CB 0.113 32.758 32.600 0.074 0.000 1.394 614 M HN 0.016 nan 8.290 nan 0.000 0.483 615 D N 2.169 122.438 120.400 -0.219 0.000 2.737 615 D HA -0.136 5.075 4.640 0.952 0.000 0.238 615 D C -1.486 174.749 176.300 -0.108 0.000 1.157 615 D CA 0.413 54.309 54.000 -0.173 0.000 0.694 615 D CB -0.691 40.002 40.800 -0.177 0.000 1.021 615 D HN 0.221 nan 8.370 nan 0.000 0.420 616 L N -0.904 120.267 121.223 -0.086 0.000 2.333 616 L HA 0.646 5.557 4.340 0.952 0.000 0.269 616 L C 0.390 177.202 176.870 -0.097 0.000 1.010 616 L CA -1.274 53.547 54.840 -0.033 0.000 0.818 616 L CB 0.842 42.945 42.059 0.073 0.000 1.306 616 L HN -0.101 nan 8.230 nan 0.000 0.430 617 D N 1.467 121.833 120.400 -0.056 0.000 2.356 617 D HA 0.122 5.333 4.640 0.952 0.000 0.272 617 D C 0.343 176.522 176.300 -0.202 0.000 1.337 617 D CA 0.604 54.544 54.000 -0.100 0.000 0.970 617 D CB 0.490 41.275 40.800 -0.025 0.000 1.092 617 D HN 0.603 nan 8.370 nan 0.000 0.516 618 M N 2.852 122.170 119.600 -0.470 0.000 2.453 618 M HA 0.163 5.215 4.480 0.952 0.000 0.239 618 M C 1.652 177.722 176.300 -0.384 0.000 1.151 618 M CA -0.145 54.565 55.300 -0.984 0.000 0.989 618 M CB 0.396 32.191 32.600 -1.342 0.000 1.548 618 M HN 0.263 nan 8.290 nan 0.000 0.479 619 R N 1.706 122.108 120.500 -0.163 0.000 2.073 619 R HA -0.021 4.890 4.340 0.952 0.000 0.229 619 R C 0.191 176.518 176.300 0.046 0.000 1.120 619 R CA 0.955 57.024 56.100 -0.052 0.000 0.967 619 R CB -0.019 30.257 30.300 -0.040 0.000 0.862 619 R HN 0.361 nan 8.270 nan 0.000 0.436 620 K N 0.224 120.685 120.400 0.101 0.000 2.292 620 K HA 0.241 5.132 4.320 0.952 0.000 0.257 620 K C 0.552 177.306 176.600 0.257 0.000 0.940 620 K CA -0.344 56.031 56.287 0.146 0.000 0.811 620 K CB 1.880 34.437 32.500 0.095 0.000 1.120 620 K HN -0.128 nan 8.250 nan 0.000 0.428 621 T N -1.543 113.141 114.554 0.217 0.000 2.803 621 T HA -0.230 4.691 4.350 0.952 0.000 0.269 621 T C 1.776 176.529 174.700 0.088 0.000 1.052 621 T CA 1.669 63.866 62.100 0.162 0.000 1.136 621 T CB -0.551 68.360 68.868 0.071 0.000 0.864 621 T HN 0.638 nan 8.240 nan 0.000 0.467 622 S N 1.858 117.611 115.700 0.088 0.000 2.595 622 S HA -0.032 5.009 4.470 0.952 0.000 0.235 622 S C 2.003 176.649 174.600 0.076 0.000 0.974 622 S CA 0.701 58.937 58.200 0.060 0.000 0.942 622 S CB -0.823 62.407 63.200 0.050 0.000 0.766 622 S HN 0.791 nan 8.310 nan 0.000 0.536 623 S N 1.407 117.187 115.700 0.134 0.000 2.558 623 S HA 0.278 5.319 4.470 0.952 0.000 0.217 623 S C 0.882 175.562 174.600 0.133 0.000 0.975 623 S CA -0.077 58.209 58.200 0.144 0.000 0.912 623 S CB -0.917 62.401 63.200 0.197 0.000 0.776 623 S HN 0.592 nan 8.310 nan 0.000 0.526 624 L N 1.126 122.391 121.223 0.069 0.000 3.717 624 L HA -0.177 4.734 4.340 0.952 0.000 0.414 624 L C 1.618 178.485 176.870 -0.004 0.000 1.228 624 L CA 0.693 55.513 54.840 -0.034 0.000 0.918 624 L CB -2.450 39.604 42.059 -0.008 0.000 1.865 624 L HN 0.739 nan 8.230 nan 0.000 0.922 625 W N -0.075 121.246 121.300 0.034 0.000 2.388 625 W HA -0.125 5.107 4.660 0.952 0.000 0.294 625 W C 1.724 178.276 176.519 0.055 0.000 1.212 625 W CA 1.211 58.582 57.345 0.043 0.000 1.271 625 W CB -0.677 28.802 29.460 0.032 0.000 1.126 625 W HN 0.265 nan 8.180 nan 0.000 0.535 626 K N 0.981 120.858 120.400 -0.871 0.000 2.097 626 K HA -0.162 4.729 4.320 0.952 0.000 0.206 626 K C 1.500 177.943 176.600 -0.260 0.000 1.049 626 K CA 2.327 58.149 56.287 -0.774 0.000 0.933 626 K CB -0.257 31.634 32.500 -1.015 0.000 0.717 626 K HN 0.057 nan 8.250 nan 0.000 0.442 627 D N 0.452 120.733 120.400 -0.199 0.000 2.123 627 D HA -0.125 5.087 4.640 0.952 0.000 0.200 627 D C 1.977 178.280 176.300 0.005 0.000 0.976 627 D CA 0.985 54.936 54.000 -0.082 0.000 0.831 627 D CB 0.018 40.775 40.800 -0.071 0.000 0.974 627 D HN 0.176 nan 8.370 nan 0.000 0.469 628 Q N 0.332 120.165 119.800 0.054 0.000 2.020 628 Q HA -0.118 4.794 4.340 0.952 0.000 0.202 628 Q C 2.323 178.418 176.000 0.160 0.000 0.982 628 Q CA 1.418 57.291 55.803 0.117 0.000 0.838 628 Q CB -0.235 28.598 28.738 0.158 0.000 0.899 628 Q HN 0.287 nan 8.270 nan 0.000 0.423 629 A N 0.848 123.788 122.820 0.200 0.000 1.940 629 A HA -0.194 4.697 4.320 0.952 0.000 0.219 629 A C 2.050 179.753 177.584 0.199 0.000 1.176 629 A CA 1.212 53.406 52.037 0.261 0.000 0.631 629 A CB -0.630 18.566 19.000 0.327 0.000 0.814 629 A HN 0.344 nan 8.150 nan 0.000 0.446 630 L N 0.068 121.356 121.223 0.108 0.000 1.994 630 L HA -0.136 4.776 4.340 0.952 0.000 0.208 630 L C 2.437 179.347 176.870 0.066 0.000 1.071 630 L CA 2.133 57.014 54.840 0.069 0.000 0.745 630 L CB -0.638 41.419 42.059 -0.003 0.000 0.892 630 L HN 0.178 nan 8.230 nan 0.000 0.431 631 V N -0.002 119.947 119.914 0.058 0.000 2.252 631 V HA -0.312 4.379 4.120 0.952 0.000 0.249 631 V C 2.680 178.802 176.094 0.046 0.000 1.056 631 V CA 2.049 64.379 62.300 0.050 0.000 1.022 631 V CB -0.903 30.955 31.823 0.058 0.000 0.641 631 V HN 0.479 nan 8.190 nan 0.000 0.445 632 E N -0.001 120.253 120.200 0.090 0.000 2.085 632 E HA -0.177 4.744 4.350 0.952 0.000 0.194 632 E C 2.147 178.749 176.600 0.004 0.000 0.994 632 E CA 1.452 57.899 56.400 0.078 0.000 0.801 632 E CB -0.420 29.379 29.700 0.166 0.000 0.743 632 E HN 0.611 nan 8.360 nan 0.000 0.453 633 I N 1.110 121.757 120.570 0.128 0.000 2.335 633 I HA -0.277 4.464 4.170 0.952 0.000 0.251 633 I C 1.548 177.715 176.117 0.082 0.000 1.129 633 I CA 1.065 62.486 61.300 0.201 0.000 1.402 633 I CB -0.301 37.884 38.000 0.309 0.000 1.069 633 I HN 0.056 nan 8.210 nan 0.000 0.424 634 N N 0.523 119.232 118.700 0.014 0.000 2.376 634 N HA 0.060 5.371 4.740 0.952 0.000 0.177 634 N C 1.821 177.283 175.510 -0.079 0.000 1.024 634 N CA 0.617 53.647 53.050 -0.034 0.000 0.893 634 N CB 0.103 38.571 38.487 -0.032 0.000 0.980 634 N HN 0.255 nan 8.380 nan 0.000 0.439 635 I N 0.229 120.712 120.570 -0.145 0.000 2.439 635 I HA -0.151 4.590 4.170 0.952 0.000 0.251 635 I C 2.135 178.049 176.117 -0.339 0.000 1.139 635 I CA 0.501 61.656 61.300 -0.240 0.000 1.438 635 I CB -0.128 37.663 38.000 -0.349 0.000 1.085 635 I HN 0.155 nan 8.210 nan 0.000 0.427 636 A N 0.407 122.957 122.820 -0.449 0.000 1.873 636 A HA -0.136 4.755 4.320 0.952 0.000 0.215 636 A C 2.408 179.961 177.584 -0.051 0.000 1.186 636 A CA 1.465 53.244 52.037 -0.430 0.000 0.616 636 A CB -0.914 17.621 19.000 -0.775 0.000 0.823 636 A HN 0.196 nan 8.150 nan 0.000 0.442 637 V N 0.272 120.190 119.914 0.006 0.000 2.255 637 V HA -0.288 4.404 4.120 0.952 0.000 0.247 637 V C 2.606 178.714 176.094 0.022 0.000 1.051 637 V CA 2.136 64.465 62.300 0.049 0.000 1.018 637 V CB -0.788 30.972 31.823 -0.105 0.000 0.641 637 V HN 0.575 nan 8.190 nan 0.000 0.445 638 L N -1.440 119.757 121.223 -0.044 0.000 2.083 638 L HA -0.227 4.684 4.340 0.952 0.000 0.209 638 L C 2.475 179.379 176.870 0.055 0.000 1.083 638 L CA 2.030 56.857 54.840 -0.020 0.000 0.752 638 L CB -0.678 41.364 42.059 -0.028 0.000 0.899 638 L HN 0.446 nan 8.230 nan 0.000 0.433 639 Y N 0.461 120.711 120.300 -0.084 0.000 2.163 639 Y HA -0.244 4.878 4.550 0.953 0.000 0.288 639 Y C 2.799 178.692 175.900 -0.013 0.000 1.136 639 Y CA 1.704 59.749 58.100 -0.091 0.000 1.147 639 Y CB -0.281 38.052 38.460 -0.212 0.000 0.987 639 Y HN 0.039 nan 8.280 nan 0.000 0.509 640 S N 0.196 115.885 115.700 -0.018 0.000 2.370 640 S HA -0.179 4.862 4.470 0.952 0.000 0.226 640 S C 1.795 176.378 174.600 -0.028 0.000 1.033 640 S CA 1.593 59.768 58.200 -0.043 0.000 1.011 640 S CB -0.706 62.583 63.200 0.149 0.000 0.852 640 S HN 0.432 nan 8.310 nan 0.000 0.457 641 F N 1.933 121.819 119.950 -0.106 0.000 2.113 641 F HA -0.074 5.024 4.527 0.952 0.000 0.297 641 F C 2.664 178.396 175.800 -0.114 0.000 1.103 641 F CA 1.093 59.048 58.000 -0.076 0.000 1.248 641 F CB -0.746 38.232 39.000 -0.037 0.000 0.999 641 F HN 0.212 nan 8.300 nan 0.000 0.475 642 Q N -0.708 119.118 119.800 0.044 0.000 2.124 642 Q HA -0.159 4.752 4.340 0.952 0.000 0.202 642 Q C 2.342 178.254 176.000 -0.147 0.000 0.977 642 Q CA 1.751 57.523 55.803 -0.052 0.000 0.850 642 Q CB -0.422 28.282 28.738 -0.056 0.000 0.901 642 Q HN 0.279 nan 8.270 nan 0.000 0.429 643 S N 1.259 116.792 115.700 -0.279 0.000 2.368 643 S HA -0.125 4.917 4.470 0.952 0.000 0.225 643 S C 1.083 175.566 174.600 -0.195 0.000 1.030 643 S CA 1.344 59.354 58.200 -0.317 0.000 0.999 643 S CB -0.156 62.716 63.200 -0.546 0.000 0.844 643 S HN 0.336 nan 8.310 nan 0.000 0.459 644 D N 0.694 120.984 120.400 -0.183 0.000 2.336 644 D HA 0.128 5.340 4.640 0.952 0.000 0.229 644 D C 0.173 176.397 176.300 -0.127 0.000 1.061 644 D CA 0.203 54.111 54.000 -0.153 0.000 0.875 644 D CB -0.140 40.546 40.800 -0.189 0.000 0.904 644 D HN 0.328 nan 8.370 nan 0.000 0.525 645 K N -0.905 119.429 120.400 -0.110 0.000 3.129 645 K HA -0.137 4.754 4.320 0.952 0.000 0.273 645 K C -0.726 175.830 176.600 -0.073 0.000 1.123 645 K CA 0.084 56.321 56.287 -0.083 0.000 0.800 645 K CB -1.705 30.749 32.500 -0.075 0.000 1.238 645 K HN 0.044 nan 8.250 nan 0.000 0.492 646 V N 1.242 121.114 119.914 -0.070 0.000 2.427 646 V HA 0.147 4.838 4.120 0.952 0.000 0.286 646 V C 0.960 177.111 176.094 0.096 0.000 1.034 646 V CA -0.594 61.691 62.300 -0.026 0.000 0.893 646 V CB 1.787 33.502 31.823 -0.180 0.000 0.982 646 V HN 0.179 nan 8.190 nan 0.000 0.452 647 T N 6.295 120.877 114.554 0.047 0.000 2.934 647 T HA 0.428 5.350 4.350 0.952 0.000 0.306 647 T C -0.239 174.528 174.700 0.111 0.000 1.042 647 T CA 0.786 62.848 62.100 -0.064 0.000 1.145 647 T CB 0.057 68.746 68.868 -0.298 0.000 0.982 647 T HN 0.593 nan 8.240 nan 0.000 0.544 648 I N 2.281 122.852 120.570 0.003 0.000 2.800 648 I HA 0.533 5.274 4.170 0.952 0.000 0.294 648 I C -1.644 174.496 176.117 0.038 0.000 1.538 648 I CA -0.853 60.499 61.300 0.087 0.000 1.010 648 I CB 1.731 39.737 38.000 0.009 0.000 1.381 648 I HN 0.446 nan 8.210 nan 0.000 0.462 649 V N 5.586 125.582 119.914 0.137 0.000 2.656 649 V HA 0.503 5.195 4.120 0.952 0.000 0.307 649 V C -1.056 175.088 176.094 0.084 0.000 1.051 649 V CA -0.238 62.138 62.300 0.127 0.000 0.893 649 V CB 2.269 34.251 31.823 0.265 0.000 0.999 649 V HN 0.869 nan 8.190 nan 0.000 0.426 650 D N 3.796 124.224 120.400 0.048 0.000 2.329 650 D HA 0.206 5.417 4.640 0.952 0.000 0.246 650 D C 1.293 177.595 176.300 0.003 0.000 1.111 650 D CA 0.022 54.037 54.000 0.024 0.000 0.941 650 D CB 0.529 41.315 40.800 -0.024 0.000 1.169 650 D HN 0.733 nan 8.370 nan 0.000 0.441 651 H N 0.380 119.376 119.070 -0.123 0.000 2.422 651 H HA -0.184 4.943 4.556 0.952 0.000 0.298 651 H C 1.040 176.256 175.328 -0.187 0.000 1.098 651 H CA 1.497 57.431 56.048 -0.189 0.000 1.315 651 H CB -0.688 28.899 29.762 -0.291 0.000 1.382 651 H HN 0.538 nan 8.280 nan 0.000 0.523 652 H N 0.733 119.609 119.070 -0.323 0.000 2.299 652 H HA -0.084 5.043 4.556 0.952 0.000 0.302 652 H C 2.562 177.865 175.328 -0.041 0.000 1.078 652 H CA 1.537 57.482 56.048 -0.172 0.000 1.323 652 H CB -0.308 29.312 29.762 -0.235 0.000 1.381 652 H HN 0.418 nan 8.280 nan 0.000 0.498 653 S N 0.572 116.321 115.700 0.082 0.000 2.368 653 S HA -0.128 4.913 4.470 0.952 0.000 0.225 653 S C 2.431 177.097 174.600 0.109 0.000 1.030 653 S CA 1.211 59.462 58.200 0.086 0.000 0.999 653 S CB -0.318 62.924 63.200 0.070 0.000 0.844 653 S HN 0.467 nan 8.310 nan 0.000 0.459 654 A N 0.966 123.851 122.820 0.108 0.000 1.877 654 A HA -0.091 4.800 4.320 0.952 0.000 0.216 654 A C 2.505 180.182 177.584 0.155 0.000 1.186 654 A CA 2.489 54.609 52.037 0.137 0.000 0.620 654 A CB -1.700 17.370 19.000 0.117 0.000 0.822 654 A HN 0.798 nan 8.150 nan 0.000 0.443 655 T N -2.040 112.590 114.554 0.126 0.000 2.821 655 T HA -0.129 4.792 4.350 0.952 0.000 0.267 655 T C 1.759 176.584 174.700 0.209 0.000 1.046 655 T CA 1.381 63.579 62.100 0.163 0.000 1.139 655 T CB -0.340 68.591 68.868 0.105 0.000 0.871 655 T HN 0.626 nan 8.240 nan 0.000 0.454 656 E N 1.213 121.509 120.200 0.161 0.000 2.051 656 E HA -0.152 4.770 4.350 0.952 0.000 0.192 656 E C 2.314 179.000 176.600 0.145 0.000 0.991 656 E CA 1.365 57.850 56.400 0.141 0.000 0.799 656 E CB -0.240 29.526 29.700 0.109 0.000 0.748 656 E HN 0.522 nan 8.360 nan 0.000 0.449 657 S N 0.133 115.928 115.700 0.158 0.000 2.382 657 S HA -0.138 4.903 4.470 0.952 0.000 0.228 657 S C 1.479 176.195 174.600 0.193 0.000 1.027 657 S CA 1.025 59.318 58.200 0.156 0.000 0.991 657 S CB -0.426 62.870 63.200 0.160 0.000 0.823 657 S HN 0.380 nan 8.310 nan 0.000 0.469 658 F N 2.447 122.461 119.950 0.106 0.000 2.171 658 F HA -0.099 5.000 4.527 0.952 0.000 0.300 658 F C 1.826 177.718 175.800 0.154 0.000 1.090 658 F CA 0.988 59.068 58.000 0.134 0.000 1.293 658 F CB -0.259 38.800 39.000 0.099 0.000 1.013 658 F HN 0.094 nan 8.300 nan 0.000 0.486 659 I N 0.688 121.317 120.570 0.100 0.000 2.226 659 I HA -0.302 4.439 4.170 0.952 0.000 0.245 659 I C 2.436 178.519 176.117 -0.056 0.000 1.100 659 I CA 1.524 62.827 61.300 0.005 0.000 1.374 659 I CB -1.370 36.689 38.000 0.098 0.000 1.057 659 I HN 0.222 nan 8.210 nan 0.000 0.413 660 K N 0.143 120.547 120.400 0.006 0.000 2.057 660 K HA -0.274 4.617 4.320 0.952 0.000 0.207 660 K C 2.357 178.950 176.600 -0.013 0.000 1.049 660 K CA 1.745 58.038 56.287 0.009 0.000 0.931 660 K CB -0.243 32.285 32.500 0.047 0.000 0.714 660 K HN 0.297 nan 8.250 nan 0.000 0.440 661 H N 0.462 119.458 119.070 -0.124 0.000 2.319 661 H HA -0.084 5.044 4.556 0.953 0.000 0.299 661 H C 2.052 177.252 175.328 -0.213 0.000 1.092 661 H CA 2.352 58.308 56.048 -0.153 0.000 1.302 661 H CB -0.150 29.503 29.762 -0.181 0.000 1.373 661 H HN 0.139 nan 8.280 nan 0.000 0.497 662 M N 0.178 119.497 119.600 -0.469 0.000 2.082 662 M HA -0.222 4.829 4.480 0.952 0.000 0.258 662 M C 2.136 178.379 176.300 -0.096 0.000 1.069 662 M CA 2.295 57.373 55.300 -0.369 0.000 1.102 662 M CB -0.161 32.246 32.600 -0.321 0.000 1.336 662 M HN 0.513 nan 8.290 nan 0.000 0.404 663 E N -0.234 119.907 120.200 -0.097 0.000 2.077 663 E HA -0.190 4.732 4.350 0.952 0.000 0.193 663 E C 1.702 178.290 176.600 -0.020 0.000 0.989 663 E CA 1.130 57.509 56.400 -0.034 0.000 0.800 663 E CB -0.309 29.364 29.700 -0.045 0.000 0.746 663 E HN 0.543 nan 8.360 nan 0.000 0.452 664 N N 1.100 119.756 118.700 -0.073 0.000 2.069 664 N HA -0.166 5.145 4.740 0.952 0.000 0.191 664 N C 1.708 177.158 175.510 -0.099 0.000 1.031 664 N CA 0.997 54.010 53.050 -0.061 0.000 0.852 664 N CB -0.244 38.220 38.487 -0.038 0.000 1.018 664 N HN 0.180 nan 8.380 nan 0.000 0.423 665 E N 0.310 120.368 120.200 -0.237 0.000 2.085 665 E HA -0.157 4.764 4.350 0.952 0.000 0.194 665 E C 1.974 178.456 176.600 -0.197 0.000 0.994 665 E CA 0.848 57.075 56.400 -0.289 0.000 0.801 665 E CB -0.472 28.923 29.700 -0.508 0.000 0.743 665 E HN 0.501 nan 8.360 nan 0.000 0.453 666 Y N 1.226 121.435 120.300 -0.152 0.000 2.224 666 Y HA -0.185 4.937 4.550 0.952 0.000 0.289 666 Y C 2.575 178.442 175.900 -0.055 0.000 1.146 666 Y CA 1.985 60.036 58.100 -0.081 0.000 1.182 666 Y CB -0.081 38.340 38.460 -0.064 0.000 0.983 666 Y HN 0.100 nan 8.280 nan 0.000 0.524 667 R N -1.969 118.578 120.500 0.079 0.000 2.240 667 R HA 0.044 4.956 4.340 0.952 0.000 0.203 667 R C 1.399 177.700 176.300 0.002 0.000 1.011 667 R CA 1.415 57.539 56.100 0.040 0.000 1.007 667 R CB -0.878 29.440 30.300 0.030 0.000 0.911 667 R HN 0.226 nan 8.270 nan 0.000 0.468 668 C N -0.691 118.595 119.300 -0.025 0.000 2.820 668 C HA 0.366 5.397 4.460 0.952 0.000 0.323 668 C C 2.070 177.029 174.990 -0.052 0.000 1.279 668 C CA -0.231 58.770 59.018 -0.028 0.000 1.790 668 C CB -0.114 27.618 27.740 -0.012 0.000 2.328 668 C HN 0.567 nan 8.230 nan 0.000 0.579 669 R N 0.053 120.494 120.500 -0.099 0.000 2.531 669 R HA 0.302 5.213 4.340 0.952 0.000 0.316 669 R C 1.219 177.431 176.300 -0.147 0.000 0.955 669 R CA 0.915 56.942 56.100 -0.121 0.000 1.120 669 R CB 0.366 30.571 30.300 -0.158 0.000 1.361 669 R HN 0.359 nan 8.270 nan 0.000 0.534 670 G N -0.290 108.420 108.800 -0.151 0.000 2.136 670 G HA2 -0.133 4.398 3.960 0.952 0.000 0.242 670 G HA3 -0.133 4.398 3.960 0.952 0.000 0.242 670 G C 0.180 174.881 174.900 -0.333 0.000 0.989 670 G CA 0.070 45.079 45.100 -0.152 0.000 0.682 670 G HN 0.849 nan 8.290 nan 0.000 0.522 671 G N -2.462 105.968 108.800 -0.617 0.000 2.337 671 G HA2 0.530 5.061 3.960 0.952 0.000 0.298 671 G HA3 0.530 5.061 3.960 0.952 0.000 0.298 671 G C -0.853 173.624 174.900 -0.705 0.000 1.335 671 G CA 0.390 44.858 45.100 -1.053 0.000 0.875 671 G HN 1.885 nan 8.290 nan 0.000 0.579 672 C N 2.232 121.223 119.300 -0.515 0.000 2.982 672 C HA 0.636 5.668 4.460 0.952 0.000 0.372 672 C C -2.514 172.379 174.990 -0.163 0.000 1.061 672 C CA -1.084 57.785 59.018 -0.248 0.000 1.309 672 C CB 0.847 28.466 27.740 -0.201 0.000 1.766 672 C HN 0.714 nan 8.230 nan 0.000 0.504 673 P HA 0.381 nan 4.420 nan 0.000 0.267 673 P C -0.593 176.590 177.300 -0.194 0.000 1.209 673 P CA 0.670 63.376 63.100 -0.656 0.000 0.763 673 P CB 1.040 32.203 31.700 -0.895 0.000 0.816 674 A N 2.653 125.423 122.820 -0.083 0.000 2.488 674 A HA 0.407 5.299 4.320 0.952 0.000 0.298 674 A C -1.070 176.562 177.584 0.080 0.000 1.044 674 A CA -0.567 51.525 52.037 0.093 0.000 0.693 674 A CB 1.296 20.490 19.000 0.324 0.000 1.272 674 A HN 0.443 nan 8.150 nan 0.000 0.402 675 D N 1.976 122.414 120.400 0.064 0.000 2.443 675 D HA 0.151 5.363 4.640 0.952 0.000 0.221 675 D C 0.794 177.220 176.300 0.210 0.000 1.097 675 D CA -0.478 53.593 54.000 0.118 0.000 0.865 675 D CB 0.332 41.159 40.800 0.045 0.000 1.034 675 D HN 0.594 nan 8.370 nan 0.000 0.511 676 W N 3.871 125.205 121.300 0.056 0.000 2.321 676 W HA -0.267 4.964 4.660 0.953 0.000 0.306 676 W C 1.691 178.244 176.519 0.056 0.000 1.217 676 W CA 1.182 58.550 57.345 0.039 0.000 1.257 676 W CB 0.071 29.533 29.460 0.004 0.000 1.145 676 W HN 0.308 nan 8.180 nan 0.000 0.509 677 V N -0.600 119.617 119.914 0.505 0.000 2.392 677 V HA -0.320 4.371 4.120 0.952 0.000 0.249 677 V C 1.551 177.778 176.094 0.222 0.000 1.059 677 V CA 2.095 64.638 62.300 0.404 0.000 1.051 677 V CB -0.956 31.103 31.823 0.392 0.000 0.658 677 V HN 0.305 nan 8.190 nan 0.000 0.455 678 W N -1.278 120.017 121.300 -0.007 0.000 2.704 678 W HA 0.218 5.449 4.660 0.951 0.000 0.266 678 W C 2.179 178.599 176.519 -0.166 0.000 1.266 678 W CA -0.007 57.300 57.345 -0.064 0.000 1.377 678 W CB -0.076 29.367 29.460 -0.028 0.000 1.082 678 W HN 0.086 nan 8.180 nan 0.000 0.608 679 I N -0.105 120.440 120.570 -0.041 0.000 2.286 679 I HA -0.097 4.644 4.170 0.952 0.000 0.245 679 I C 0.708 176.625 176.117 -0.333 0.000 1.104 679 I CA 0.820 61.961 61.300 -0.265 0.000 1.397 679 I CB -1.656 36.106 38.000 -0.396 0.000 1.072 679 I HN -0.417 nan 8.210 nan 0.000 0.417 680 V N 3.963 123.592 119.914 -0.475 0.000 2.485 680 V HA 0.063 4.754 4.120 0.952 0.000 0.287 680 V C -1.859 174.055 176.094 -0.301 0.000 1.022 680 V CA -1.032 60.973 62.300 -0.491 0.000 1.067 680 V CB -0.094 31.198 31.823 -0.885 0.000 0.967 680 V HN 0.136 nan 8.190 nan 0.000 0.479 681 P HA 0.100 nan 4.420 nan 0.000 0.267 681 P C -2.065 175.101 177.300 -0.225 0.000 1.201 681 P CA -0.859 62.109 63.100 -0.219 0.000 0.775 681 P CB -0.017 31.556 31.700 -0.211 0.000 0.854 682 P HA 0.023 nan 4.420 nan 0.000 0.242 682 P C 0.069 177.252 177.300 -0.195 0.000 1.197 682 P CA 1.115 64.092 63.100 -0.205 0.000 0.765 682 P CB -0.114 31.459 31.700 -0.212 0.000 0.936 683 M N -5.838 113.612 119.600 -0.250 0.000 2.520 683 M HA 0.534 5.585 4.480 0.952 0.000 0.283 683 M C -0.367 175.804 176.300 -0.214 0.000 1.237 683 M CA -0.691 54.472 55.300 -0.228 0.000 0.885 683 M CB 1.889 34.329 32.600 -0.268 0.000 1.727 683 M HN -0.382 nan 8.290 nan 0.000 0.468 684 S N 0.657 116.288 115.700 -0.115 0.000 3.533 684 S HA -0.189 4.852 4.470 0.952 0.000 0.347 684 S C 1.153 175.713 174.600 -0.067 0.000 1.101 684 S CA 1.000 59.175 58.200 -0.042 0.000 1.009 684 S CB -1.935 61.319 63.200 0.091 0.000 0.916 684 S HN 1.250 nan 8.310 nan 0.000 0.496 685 G N 2.290 111.020 108.800 -0.117 0.000 2.766 685 G HA2 -0.392 4.139 3.960 0.952 0.000 0.222 685 G HA3 -0.392 4.139 3.960 0.952 0.000 0.222 685 G C 1.473 176.228 174.900 -0.243 0.000 1.225 685 G CA 1.854 46.887 45.100 -0.112 0.000 0.784 685 G HN 1.347 nan 8.290 nan 0.000 0.631 686 S N 0.794 116.075 115.700 -0.698 0.000 2.515 686 S HA 0.028 5.069 4.470 0.952 0.000 0.231 686 S C 2.121 176.680 174.600 -0.069 0.000 0.987 686 S CA 1.068 58.758 58.200 -0.849 0.000 0.936 686 S CB -0.414 62.124 63.200 -1.103 0.000 0.766 686 S HN 0.796 nan 8.310 nan 0.000 0.528 687 I N 0.750 121.323 120.570 0.005 0.000 3.812 687 I HA 0.232 4.973 4.170 0.952 0.000 0.320 687 I C 0.348 176.595 176.117 0.217 0.000 1.276 687 I CA -0.254 61.128 61.300 0.137 0.000 1.164 687 I CB -0.704 37.375 38.000 0.133 0.000 1.009 687 I HN 0.212 nan 8.210 nan 0.000 0.431 688 T N -1.636 113.036 114.554 0.195 0.000 2.855 688 T HA 0.449 5.370 4.350 0.952 0.000 0.281 688 T C -1.525 173.340 174.700 0.275 0.000 1.007 688 T CA -1.940 60.284 62.100 0.207 0.000 1.009 688 T CB 1.916 70.851 68.868 0.112 0.000 0.983 688 T HN -0.110 nan 8.240 nan 0.000 0.455 689 P HA -0.138 nan 4.420 nan 0.000 0.216 689 P C 1.822 179.318 177.300 0.326 0.000 1.150 689 P CA 1.301 64.586 63.100 0.309 0.000 0.837 689 P CB -0.349 31.479 31.700 0.212 0.000 0.786 690 V N -3.864 116.187 119.914 0.229 0.000 2.720 690 V HA -0.195 4.497 4.120 0.952 0.000 0.256 690 V C 2.359 178.517 176.094 0.106 0.000 1.082 690 V CA 1.266 63.664 62.300 0.164 0.000 1.101 690 V CB -2.238 29.608 31.823 0.040 0.000 0.693 690 V HN -0.112 nan 8.190 nan 0.000 0.479 691 F N 1.694 121.625 119.950 -0.032 0.000 2.171 691 F HA -0.121 4.977 4.527 0.952 0.000 0.300 691 F C 2.447 178.374 175.800 0.212 0.000 1.090 691 F CA 2.132 60.123 58.000 -0.015 0.000 1.293 691 F CB -0.234 38.648 39.000 -0.196 0.000 1.013 691 F HN 0.273 nan 8.300 nan 0.000 0.486 692 H N -0.923 118.457 119.070 0.517 0.000 2.539 692 H HA 0.093 5.220 4.556 0.952 0.000 0.267 692 H C 0.265 175.832 175.328 0.398 0.000 0.982 692 H CA 0.193 56.506 56.048 0.442 0.000 1.146 692 H CB -0.153 29.854 29.762 0.408 0.000 1.382 692 H HN 0.252 nan 8.280 nan 0.000 0.577 693 Q N 2.094 122.165 119.800 0.453 0.000 2.331 693 Q HA 0.138 5.049 4.340 0.952 0.000 0.257 693 Q C -0.573 175.662 176.000 0.391 0.000 0.957 693 Q CA -0.401 55.621 55.803 0.365 0.000 0.923 693 Q CB 0.681 29.597 28.738 0.297 0.000 1.212 693 Q HN 0.239 nan 8.270 nan 0.000 0.443 694 E N 3.774 124.153 120.200 0.298 0.000 2.392 694 E HA 0.216 5.138 4.350 0.952 0.000 0.264 694 E C -0.473 176.265 176.600 0.231 0.000 1.024 694 E CA 0.342 56.879 56.400 0.228 0.000 0.903 694 E CB 0.786 30.605 29.700 0.198 0.000 0.963 694 E HN 0.603 nan 8.360 nan 0.000 0.432 695 M N 2.435 122.177 119.600 0.238 0.000 2.572 695 M HA 0.406 5.458 4.480 0.952 0.000 0.299 695 M C -1.009 175.404 176.300 0.188 0.000 1.205 695 M CA -0.694 54.758 55.300 0.254 0.000 0.876 695 M CB 1.814 34.617 32.600 0.338 0.000 1.728 695 M HN 0.229 nan 8.290 nan 0.000 0.458 696 L N 1.872 123.212 121.223 0.196 0.000 2.305 696 L HA 0.498 5.409 4.340 0.952 0.000 0.284 696 L C -0.533 176.388 176.870 0.083 0.000 1.013 696 L CA -0.399 54.552 54.840 0.184 0.000 0.819 696 L CB 1.481 43.712 42.059 0.287 0.000 1.227 696 L HN 0.723 nan 8.230 nan 0.000 0.417 697 N N 3.202 121.951 118.700 0.080 0.000 2.400 697 N HA 0.564 5.875 4.740 0.952 0.000 0.288 697 N C -1.698 173.857 175.510 0.076 0.000 1.024 697 N CA -0.385 52.644 53.050 -0.036 0.000 0.894 697 N CB 1.327 39.825 38.487 0.019 0.000 1.173 697 N HN 0.477 nan 8.380 nan 0.000 0.487 698 Y N -0.295 120.019 120.300 0.023 0.000 2.677 698 Y HA 0.441 5.562 4.550 0.952 0.000 0.334 698 Y C -1.411 174.486 175.900 -0.005 0.000 1.196 698 Y CA -1.370 56.738 58.100 0.014 0.000 1.059 698 Y CB 0.657 39.137 38.460 0.032 0.000 1.315 698 Y HN 0.253 nan 8.280 nan 0.000 0.455 699 R N 2.073 122.689 120.500 0.193 0.000 2.294 699 R HA 0.753 5.665 4.340 0.952 0.000 0.319 699 R C -1.329 175.043 176.300 0.120 0.000 0.984 699 R CA -0.637 55.515 56.100 0.086 0.000 0.861 699 R CB 1.337 31.657 30.300 0.034 0.000 1.104 699 R HN 0.649 nan 8.270 nan 0.000 0.451 700 L N 1.670 122.934 121.223 0.069 0.000 2.354 700 L HA 0.557 5.468 4.340 0.952 0.000 0.269 700 L C 0.167 177.044 176.870 0.011 0.000 1.005 700 L CA -0.932 53.944 54.840 0.060 0.000 0.819 700 L CB 2.442 44.545 42.059 0.073 0.000 1.311 700 L HN 0.705 nan 8.230 nan 0.000 0.423 701 T N -0.982 113.583 114.554 0.018 0.000 2.918 701 T HA 0.620 5.541 4.350 0.952 0.000 0.286 701 T C -2.659 172.069 174.700 0.046 0.000 1.026 701 T CA -2.231 59.870 62.100 0.002 0.000 1.031 701 T CB 1.689 70.560 68.868 0.004 0.000 1.046 701 T HN 0.181 nan 8.240 nan 0.000 0.479 702 P HA 0.315 nan 4.420 nan 0.000 0.269 702 P C -0.556 176.658 177.300 -0.143 0.000 1.217 702 P CA -0.169 62.880 63.100 -0.085 0.000 0.783 702 P CB 0.486 32.121 31.700 -0.109 0.000 0.898 703 S N 0.144 115.710 115.700 -0.223 0.000 2.596 703 S HA 0.634 5.675 4.470 0.952 0.000 0.270 703 S C -1.386 173.000 174.600 -0.357 0.000 1.155 703 S CA -0.830 57.225 58.200 -0.241 0.000 0.827 703 S CB 0.727 63.855 63.200 -0.120 0.000 1.130 703 S HN 0.127 nan 8.310 nan 0.000 0.467 704 F N 1.395 121.269 119.950 -0.128 0.000 2.415 704 F HA 0.590 5.688 4.527 0.951 0.000 0.348 704 F C 0.845 176.534 175.800 -0.186 0.000 1.119 704 F CA -0.236 57.683 58.000 -0.135 0.000 1.069 704 F CB 1.344 40.231 39.000 -0.189 0.000 1.124 704 F HN 0.507 nan 8.300 nan 0.000 0.472 705 E N 2.458 122.675 120.200 0.027 0.000 2.320 705 E HA 0.303 5.224 4.350 0.952 0.000 0.264 705 E C -1.117 175.454 176.600 -0.049 0.000 0.923 705 E CA -0.863 55.482 56.400 -0.092 0.000 0.796 705 E CB 1.989 31.667 29.700 -0.037 0.000 1.262 705 E HN 0.497 nan 8.360 nan 0.000 0.428 706 Y N 0.734 121.042 120.300 0.013 0.000 2.298 706 Y HA 0.181 5.301 4.550 0.951 0.000 0.329 706 Y C 1.001 176.888 175.900 -0.022 0.000 1.293 706 Y CA -0.259 57.837 58.100 -0.007 0.000 1.388 706 Y CB 1.089 39.534 38.460 -0.026 0.000 1.309 706 Y HN 0.298 nan 8.280 nan 0.000 0.544 707 Q N 0.857 120.736 119.800 0.131 0.000 2.435 707 Q HA 0.507 5.418 4.340 0.952 0.000 0.282 707 Q C -3.160 172.791 176.000 -0.082 0.000 1.020 707 Q CA -2.376 53.434 55.803 0.013 0.000 0.820 707 Q CB 1.705 30.442 28.738 -0.002 0.000 1.436 707 Q HN 0.305 nan 8.270 nan 0.000 0.395 708 P HA 0.054 nan 4.420 nan 0.000 0.265 708 P C -0.911 176.159 177.300 -0.383 0.000 1.187 708 P CA 0.112 63.080 63.100 -0.219 0.000 0.766 708 P CB 0.366 31.957 31.700 -0.182 0.000 0.820 709 D N 3.728 123.786 120.400 -0.569 0.000 2.455 709 D HA -0.026 5.185 4.640 0.952 0.000 0.241 709 D C -1.022 174.620 176.300 -1.097 0.000 1.138 709 D CA -1.084 52.285 54.000 -1.051 0.000 0.877 709 D CB 0.411 40.209 40.800 -1.670 0.000 1.187 709 D HN 0.257 nan 8.370 nan 0.000 0.451 710 P HA -0.159 nan 4.420 nan 0.000 0.215 710 P C 1.337 178.089 177.300 -0.914 0.000 1.153 710 P CA 1.319 63.781 63.100 -1.062 0.000 0.853 710 P CB -0.253 30.537 31.700 -1.518 0.000 0.788 711 W N 0.571 121.314 121.300 -0.928 0.000 2.747 711 W HA 0.071 5.299 4.660 0.946 0.000 0.244 711 W C 0.826 177.324 176.519 -0.034 0.000 1.270 711 W CA 0.193 57.343 57.345 -0.325 0.000 1.333 711 W CB -1.893 27.531 29.460 -0.061 0.000 1.139 711 W HN -0.109 nan 8.180 nan 0.000 0.662 712 N N -0.113 118.449 118.700 -0.229 0.000 2.205 712 N HA 0.075 5.386 4.740 0.952 0.000 0.201 712 N C 0.509 175.982 175.510 -0.063 0.000 1.128 712 N CA 0.890 53.895 53.050 -0.074 0.000 0.867 712 N CB 0.665 39.044 38.487 -0.180 0.000 0.996 712 N HN 0.208 nan 8.380 nan 0.000 0.503 713 T N -1.870 112.634 114.554 -0.083 0.000 3.029 713 T HA 0.004 4.925 4.350 0.952 0.000 0.256 713 T C 0.162 174.867 174.700 0.009 0.000 0.914 713 T CA -0.270 61.800 62.100 -0.049 0.000 0.880 713 T CB 0.547 69.354 68.868 -0.102 0.000 1.246 713 T HN 0.181 nan 8.240 nan 0.000 0.523 714 H N 3.371 122.383 119.070 -0.097 0.000 2.928 714 H HA 0.314 5.444 4.556 0.956 0.000 0.338 714 H C -0.023 175.250 175.328 -0.092 0.000 1.047 714 H CA -0.144 55.831 56.048 -0.122 0.000 1.435 714 H CB 0.512 30.178 29.762 -0.160 0.000 1.428 714 H HN 0.089 nan 8.280 nan 0.000 0.590 715 V N 3.925 123.482 119.914 -0.594 0.000 2.239 715 V HA 0.249 4.940 4.120 0.952 0.000 0.267 715 V C -0.101 175.614 176.094 -0.632 0.000 1.056 715 V CA -1.178 60.886 62.300 -0.393 0.000 0.830 715 V CB -1.071 30.650 31.823 -0.170 0.000 1.090 715 V HN 0.642 nan 8.190 nan 0.000 0.459 716 W N 0.000 120.949 121.300 -0.584 0.000 2.388 716 W HA 0.000 5.226 4.660 0.944 0.000 0.303 716 W CA 0.000 57.156 57.345 -0.315 0.000 1.226 716 W CB 0.000 29.426 29.460 -0.056 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535