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 3nlm_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA 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 0.000 176.581 176.300 0.468 0.000 0.893 299 R CA 0.000 56.289 56.100 0.314 0.000 0.921 299 R CB 0.000 30.440 30.300 0.233 0.000 0.687 300 F N 3.040 123.062 119.950 0.119 0.000 2.313 300 F HA 0.480 4.844 4.527 -0.272 0.000 0.369 300 F C -0.383 175.473 175.800 0.093 0.000 1.109 300 F CA -0.566 57.508 58.000 0.123 0.000 1.132 300 F CB 1.119 40.154 39.000 0.058 0.000 1.291 300 F HN -0.021 nan 8.300 nan 0.000 0.496 301 L N 4.777 126.102 121.223 0.169 0.000 2.325 301 L HA 0.471 4.648 4.340 -0.272 0.000 0.279 301 L C 0.051 176.958 176.870 0.061 0.000 1.054 301 L CA -0.927 53.936 54.840 0.038 0.000 0.804 301 L CB 1.106 43.063 42.059 -0.169 0.000 1.200 301 L HN 0.291 nan 8.230 nan 0.000 0.436 302 K N 2.710 123.137 120.400 0.044 0.000 2.138 302 K HA 0.583 4.740 4.320 -0.272 0.000 0.263 302 K C -0.797 175.803 176.600 0.000 0.000 0.965 302 K CA -0.606 55.693 56.287 0.021 0.000 0.868 302 K CB 2.571 35.075 32.500 0.007 0.000 1.083 302 K HN 0.418 nan 8.250 nan 0.000 0.443 303 V N -0.841 119.045 119.914 -0.047 0.000 2.540 303 V HA 0.538 4.494 4.120 -0.272 0.000 0.302 303 V C -0.324 175.694 176.094 -0.127 0.000 1.035 303 V CA -1.020 61.247 62.300 -0.055 0.000 0.873 303 V CB 1.669 33.462 31.823 -0.050 0.000 0.992 303 V HN 0.707 nan 8.190 nan 0.000 0.428 304 K N 3.531 123.859 120.400 -0.120 0.000 2.207 304 K HA 0.431 4.588 4.320 -0.272 0.000 0.255 304 K C -0.639 175.830 176.600 -0.218 0.000 0.941 304 K CA -0.689 55.431 56.287 -0.278 0.000 0.825 304 K CB 1.563 33.732 32.500 -0.552 0.000 1.119 304 K HN 0.902 nan 8.250 nan 0.000 0.430 305 N N 3.792 122.366 118.700 -0.210 0.000 2.422 305 N HA 0.078 4.655 4.740 -0.272 0.000 0.266 305 N C -0.240 175.204 175.510 -0.109 0.000 1.007 305 N CA -0.260 52.765 53.050 -0.041 0.000 0.941 305 N CB 0.501 38.993 38.487 0.009 0.000 1.115 305 N HN 0.673 nan 8.380 nan 0.000 0.492 306 W N 2.047 123.427 121.300 0.133 0.000 2.905 306 W HA 0.137 4.634 4.660 -0.273 0.000 0.251 306 W C 2.067 178.643 176.519 0.094 0.000 1.305 306 W CA -0.114 57.303 57.345 0.121 0.000 1.465 306 W CB 0.361 29.918 29.460 0.162 0.000 1.122 306 W HN 0.667 nan 8.180 nan 0.000 0.659 307 E N -0.107 120.229 120.200 0.226 0.000 2.122 307 E HA -0.139 4.048 4.350 -0.272 0.000 0.190 307 E C 1.959 178.569 176.600 0.017 0.000 0.977 307 E CA 1.751 58.172 56.400 0.035 0.000 0.820 307 E CB 0.089 29.712 29.700 -0.128 0.000 0.770 307 E HN 0.212 nan 8.360 nan 0.000 0.462 308 T N -3.154 111.407 114.554 0.011 0.000 2.985 308 T HA 0.112 4.299 4.350 -0.272 0.000 0.254 308 T C 0.410 175.079 174.700 -0.052 0.000 1.021 308 T CA 0.454 62.542 62.100 -0.018 0.000 0.957 308 T CB 0.335 69.194 68.868 -0.015 0.000 1.047 308 T HN 0.032 nan 8.240 nan 0.000 0.511 309 D N 0.083 120.425 120.400 -0.096 0.000 2.978 309 D HA -0.123 4.353 4.640 -0.272 0.000 0.205 309 D C -0.109 176.093 176.300 -0.163 0.000 1.093 309 D CA 0.641 54.543 54.000 -0.164 0.000 1.006 309 D CB -1.947 38.784 40.800 -0.115 0.000 1.116 309 D HN 0.471 nan 8.370 nan 0.000 0.419 310 V N 1.138 120.975 119.914 -0.128 0.000 2.493 310 V HA 0.113 4.070 4.120 -0.272 0.000 0.292 310 V C 0.889 176.882 176.094 -0.167 0.000 1.016 310 V CA 0.067 62.293 62.300 -0.123 0.000 1.097 310 V CB 1.392 33.158 31.823 -0.094 0.000 0.947 310 V HN -0.037 nan 8.190 nan 0.000 0.479 311 V N 7.464 127.283 119.914 -0.157 0.000 2.417 311 V HA 0.486 4.443 4.120 -0.272 0.000 0.291 311 V C -0.043 175.955 176.094 -0.159 0.000 1.024 311 V CA -0.475 61.725 62.300 -0.167 0.000 0.861 311 V CB 1.554 33.291 31.823 -0.143 0.000 0.985 311 V HN 0.618 nan 8.190 nan 0.000 0.436 312 L N 3.602 124.689 121.223 -0.227 0.000 2.334 312 L HA 0.650 4.827 4.340 -0.272 0.000 0.273 312 L C 0.088 176.874 176.870 -0.142 0.000 1.013 312 L CA -0.402 54.267 54.840 -0.286 0.000 0.816 312 L CB 2.352 43.968 42.059 -0.739 0.000 1.278 312 L HN 0.526 nan 8.230 nan 0.000 0.431 313 T N 0.374 114.945 114.554 0.030 0.000 2.758 313 T HA 0.183 4.370 4.350 -0.272 0.000 0.285 313 T C -0.691 174.151 174.700 0.236 0.000 0.981 313 T CA -0.431 61.737 62.100 0.114 0.000 0.965 313 T CB 1.104 70.033 68.868 0.102 0.000 0.927 313 T HN 0.415 nan 8.240 nan 0.000 0.448 314 D N 2.381 122.925 120.400 0.240 0.000 2.274 314 D HA 0.216 4.693 4.640 -0.272 0.000 0.239 314 D C 0.874 177.164 176.300 -0.017 0.000 1.104 314 D CA -0.302 53.819 54.000 0.203 0.000 0.840 314 D CB 1.492 42.472 40.800 0.301 0.000 1.100 314 D HN 0.623 nan 8.370 nan 0.000 0.477 315 T N 0.976 115.388 114.554 -0.236 0.000 2.975 315 T HA -0.016 4.171 4.350 -0.272 0.000 0.257 315 T C 1.732 176.169 174.700 -0.438 0.000 1.003 315 T CA -0.277 61.538 62.100 -0.475 0.000 0.932 315 T CB 0.089 68.567 68.868 -0.650 0.000 1.087 315 T HN 0.236 nan 8.240 nan 0.000 0.512 316 L N 3.065 124.115 121.223 -0.289 0.000 2.201 316 L HA -0.016 4.161 4.340 -0.272 0.000 0.212 316 L C 2.514 179.169 176.870 -0.358 0.000 1.105 316 L CA 1.709 56.408 54.840 -0.235 0.000 0.775 316 L CB -0.870 41.127 42.059 -0.102 0.000 0.913 316 L HN 0.580 nan 8.230 nan 0.000 0.440 317 H N -1.212 117.465 119.070 -0.654 0.000 2.489 317 H HA -0.122 4.270 4.556 -0.273 0.000 0.293 317 H C 1.799 176.839 175.328 -0.480 0.000 1.066 317 H CA 1.428 56.827 56.048 -1.082 0.000 1.305 317 H CB -0.623 28.431 29.762 -1.180 0.000 1.386 317 H HN 0.440 nan 8.280 nan 0.000 0.551 318 L N 0.637 121.358 121.223 -0.837 0.000 2.465 318 L HA -0.037 4.139 4.340 -0.272 0.000 0.224 318 L C 1.844 178.566 176.870 -0.246 0.000 1.145 318 L CA 0.908 55.456 54.840 -0.488 0.000 0.834 318 L CB -0.109 41.677 42.059 -0.455 0.000 0.944 318 L HN 0.149 nan 8.230 nan 0.000 0.451 319 K N -0.511 119.761 120.400 -0.214 0.000 2.437 319 K HA 0.099 4.256 4.320 -0.272 0.000 0.198 319 K C 0.846 177.422 176.600 -0.039 0.000 1.024 319 K CA -0.133 56.094 56.287 -0.100 0.000 1.148 319 K CB 0.333 32.787 32.500 -0.078 0.000 0.860 319 K HN 0.075 nan 8.250 nan 0.000 0.515 320 S N 0.225 115.893 115.700 -0.054 0.000 2.576 320 S HA 0.043 4.350 4.470 -0.272 0.000 0.276 320 S C 0.941 175.563 174.600 0.035 0.000 1.339 320 S CA -0.022 58.204 58.200 0.043 0.000 1.039 320 S CB 1.264 64.493 63.200 0.049 0.000 0.902 320 S HN 0.234 nan 8.310 nan 0.000 0.516 321 T N 3.752 118.341 114.554 0.058 0.000 3.311 321 T HA 0.353 4.539 4.350 -0.272 0.000 0.239 321 T C 0.541 175.266 174.700 0.041 0.000 0.976 321 T CA -0.068 62.056 62.100 0.040 0.000 1.283 321 T CB -0.613 68.277 68.868 0.036 0.000 1.113 321 T HN 0.564 nan 8.240 nan 0.000 0.392 322 L N 1.904 123.155 121.223 0.046 0.000 2.479 322 L HA 0.437 4.613 4.340 -0.272 0.000 0.248 322 L C 0.380 177.277 176.870 0.044 0.000 1.205 322 L CA -0.568 54.295 54.840 0.039 0.000 0.817 322 L CB 0.185 42.263 42.059 0.032 0.000 1.162 322 L HN 0.329 nan 8.230 nan 0.000 0.486 323 E N -0.593 119.629 120.200 0.036 0.000 2.331 323 E HA 0.061 4.248 4.350 -0.272 0.000 0.272 323 E C 0.508 177.130 176.600 0.037 0.000 1.036 323 E CA 0.115 56.537 56.400 0.036 0.000 0.864 323 E CB 1.131 30.847 29.700 0.027 0.000 1.035 323 E HN 0.682 nan 8.360 nan 0.000 0.408 324 T N -0.372 114.207 114.554 0.042 0.000 3.054 324 T HA 0.155 4.342 4.350 -0.272 0.000 0.259 324 T C 1.468 176.184 174.700 0.027 0.000 1.092 324 T CA 0.364 62.487 62.100 0.039 0.000 1.121 324 T CB 0.126 69.025 68.868 0.052 0.000 0.912 324 T HN 0.758 nan 8.240 nan 0.000 0.489 325 G N 0.457 109.273 108.800 0.027 0.000 2.258 325 G HA2 -0.262 3.534 3.960 -0.272 0.000 0.233 325 G HA3 -0.262 3.534 3.960 -0.272 0.000 0.233 325 G C 0.329 175.245 174.900 0.028 0.000 1.006 325 G CA -0.158 44.956 45.100 0.024 0.000 0.620 325 G HN 0.757 nan 8.290 nan 0.000 0.511 326 C N 1.937 121.256 119.300 0.032 0.000 2.534 326 C HA 0.799 5.095 4.460 -0.272 0.000 0.385 326 C C 1.146 176.159 174.990 0.040 0.000 1.264 326 C CA 0.544 59.584 59.018 0.036 0.000 2.342 326 C CB 0.747 28.508 27.740 0.036 0.000 2.564 326 C HN 0.961 nan 8.230 nan 0.000 0.603 327 T N -1.001 113.582 114.554 0.049 0.000 2.773 327 T HA 0.406 4.593 4.350 -0.272 0.000 0.278 327 T C 0.440 175.191 174.700 0.085 0.000 1.011 327 T CA -0.512 61.625 62.100 0.062 0.000 1.014 327 T CB 0.991 69.892 68.868 0.056 0.000 1.293 327 T HN 0.548 nan 8.240 nan 0.000 0.554 328 E N -0.518 119.756 120.200 0.123 0.000 2.268 328 E HA -0.033 4.154 4.350 -0.272 0.000 0.195 328 E C 1.616 178.295 176.600 0.133 0.000 0.995 328 E CA 1.246 57.724 56.400 0.131 0.000 0.836 328 E CB -0.250 29.549 29.700 0.164 0.000 0.763 328 E HN 0.676 nan 8.360 nan 0.000 0.491 329 H N -1.150 117.922 119.070 0.004 0.000 2.553 329 H HA 0.345 4.737 4.556 -0.273 0.000 0.276 329 H C 0.192 175.521 175.328 0.001 0.000 0.979 329 H CA 0.102 56.151 56.048 0.002 0.000 1.268 329 H CB 1.096 30.860 29.762 0.003 0.000 1.450 329 H HN 0.081 nan 8.280 nan 0.000 0.527 330 I N 0.627 121.266 120.570 0.116 0.000 2.571 330 I HA 0.177 4.184 4.170 -0.272 0.000 0.289 330 I C -1.191 174.951 176.117 0.041 0.000 1.115 330 I CA -0.651 60.687 61.300 0.063 0.000 1.045 330 I CB 1.941 39.978 38.000 0.062 0.000 1.238 330 I HN 0.016 nan 8.210 nan 0.000 0.424 331 C N 7.987 127.302 119.300 0.024 0.000 2.285 331 C HA 0.520 4.817 4.460 -0.272 0.000 0.335 331 C C 0.821 175.823 174.990 0.021 0.000 1.267 331 C CA -0.484 58.544 59.018 0.018 0.000 1.762 331 C CB 0.174 27.915 27.740 0.001 0.000 2.365 331 C HN 0.852 nan 8.230 nan 0.000 0.527 332 M N 5.038 124.654 119.600 0.026 0.000 2.673 332 M HA 0.193 4.509 4.480 -0.272 0.000 0.334 332 M C 1.818 178.141 176.300 0.037 0.000 1.211 332 M CA 0.025 55.343 55.300 0.030 0.000 0.962 332 M CB 0.052 32.669 32.600 0.028 0.000 1.343 332 M HN 0.993 nan 8.290 nan 0.000 0.511 333 G N 1.336 110.159 108.800 0.038 0.000 2.485 333 G HA2 -0.236 3.560 3.960 -0.272 0.000 0.221 333 G HA3 -0.236 3.560 3.960 -0.272 0.000 0.221 333 G C 1.473 176.427 174.900 0.090 0.000 1.115 333 G CA 1.601 46.734 45.100 0.055 0.000 0.751 333 G HN 0.587 nan 8.290 nan 0.000 0.567 334 S N -0.494 115.254 115.700 0.081 0.000 2.556 334 S HA 0.347 4.654 4.470 -0.272 0.000 0.216 334 S C 0.604 175.266 174.600 0.102 0.000 0.970 334 S CA -0.599 57.665 58.200 0.107 0.000 0.912 334 S CB 0.152 63.399 63.200 0.079 0.000 0.790 334 S HN -0.002 nan 8.310 nan 0.000 0.504 335 I N 2.621 123.238 120.570 0.079 0.000 2.416 335 I HA 0.262 4.268 4.170 -0.272 0.000 0.288 335 I C 1.542 177.706 176.117 0.078 0.000 1.051 335 I CA -0.347 60.991 61.300 0.062 0.000 1.375 335 I CB 0.138 38.160 38.000 0.037 0.000 1.407 335 I HN 0.273 nan 8.210 nan 0.000 0.516 336 M N 5.417 125.064 119.600 0.080 0.000 2.175 336 M HA -0.029 4.287 4.480 -0.272 0.000 0.264 336 M C 0.390 176.680 176.300 -0.016 0.000 1.063 336 M CA 1.683 57.040 55.300 0.096 0.000 1.119 336 M CB 0.021 32.669 32.600 0.079 0.000 1.377 336 M HN 0.374 nan 8.290 nan 0.000 0.415 337 L N 1.633 122.834 121.223 -0.038 0.000 2.502 337 L HA 0.326 4.502 4.340 -0.272 0.000 0.247 337 L C -1.883 174.981 176.870 -0.011 0.000 1.180 337 L CA -1.569 53.240 54.840 -0.053 0.000 0.956 337 L CB -0.020 41.995 42.059 -0.073 0.000 1.282 337 L HN 0.061 nan 8.230 nan 0.000 0.470 349 R N 1.604 122.105 120.500 0.002 0.000 2.216 349 R HA 0.530 4.706 4.340 -0.272 0.000 0.332 349 R C 0.117 176.432 176.300 0.025 0.000 1.056 349 R CA 0.029 56.137 56.100 0.013 0.000 0.901 349 R CB 1.139 31.446 30.300 0.012 0.000 1.039 349 R HN 0.985 nan 8.270 nan 0.000 0.456 350 T N -0.028 114.543 114.554 0.029 0.000 2.868 350 T HA 0.125 4.311 4.350 -0.272 0.000 0.292 350 T C 1.277 176.005 174.700 0.048 0.000 1.028 350 T CA -0.851 61.268 62.100 0.033 0.000 1.059 350 T CB 1.381 70.265 68.868 0.027 0.000 0.991 350 T HN 0.421 nan 8.240 nan 0.000 0.531 351 K N 0.937 121.365 120.400 0.048 0.000 2.189 351 K HA -0.221 3.935 4.320 -0.272 0.000 0.207 351 K C 1.443 178.090 176.600 0.078 0.000 1.046 351 K CA 2.165 58.489 56.287 0.060 0.000 0.928 351 K CB -0.315 32.206 32.500 0.035 0.000 0.720 351 K HN 0.626 nan 8.250 nan 0.000 0.458 352 D N 0.570 121.007 120.400 0.062 0.000 2.123 352 D HA -0.113 4.364 4.640 -0.272 0.000 0.200 352 D C 1.922 178.272 176.300 0.084 0.000 0.976 352 D CA 1.080 55.121 54.000 0.069 0.000 0.831 352 D CB -0.065 40.761 40.800 0.045 0.000 0.974 352 D HN 0.313 nan 8.370 nan 0.000 0.469 353 Q N -0.289 119.551 119.800 0.067 0.000 2.187 353 Q HA 0.022 4.198 4.340 -0.272 0.000 0.199 353 Q C 1.822 177.866 176.000 0.072 0.000 0.957 353 Q CA 0.355 56.194 55.803 0.060 0.000 0.857 353 Q CB 0.048 28.811 28.738 0.041 0.000 0.929 353 Q HN 0.173 nan 8.270 nan 0.000 0.453 354 L N -0.020 121.261 121.223 0.096 0.000 2.072 354 L HA -0.062 4.114 4.340 -0.272 0.000 0.205 354 L C 1.970 178.919 176.870 0.132 0.000 1.079 354 L CA 1.477 56.389 54.840 0.119 0.000 0.752 354 L CB -0.504 41.642 42.059 0.145 0.000 0.906 354 L HN 0.130 nan 8.230 nan 0.000 0.436 355 F N 1.644 121.603 119.950 0.015 0.000 2.134 355 F HA -0.080 4.283 4.527 -0.273 0.000 0.299 355 F C -0.573 175.227 175.800 -0.000 0.000 1.097 355 F CA 1.401 59.389 58.000 -0.019 0.000 1.264 355 F CB -1.517 37.461 39.000 -0.036 0.000 1.001 355 F HN 0.185 nan 8.300 nan 0.000 0.479 356 P HA -0.162 nan 4.420 nan 0.000 0.217 356 P C 2.125 179.342 177.300 -0.138 0.000 1.150 356 P CA 1.592 64.603 63.100 -0.148 0.000 0.832 356 P CB -0.196 31.498 31.700 -0.010 0.000 0.787 357 L N -0.357 120.832 121.223 -0.057 0.000 2.017 357 L HA -0.158 4.018 4.340 -0.272 0.000 0.208 357 L C 2.795 179.675 176.870 0.017 0.000 1.073 357 L CA 1.760 56.601 54.840 0.002 0.000 0.745 357 L CB -1.366 40.714 42.059 0.035 0.000 0.894 357 L HN -0.061 nan 8.230 nan 0.000 0.432 358 A N 0.104 122.892 122.820 -0.052 0.000 1.883 358 A HA -0.276 3.880 4.320 -0.272 0.000 0.217 358 A C 2.402 179.906 177.584 -0.133 0.000 1.186 358 A CA 2.149 54.146 52.037 -0.066 0.000 0.624 358 A CB -0.512 18.268 19.000 -0.367 0.000 0.822 358 A HN 0.345 nan 8.150 nan 0.000 0.444 359 K N -0.337 119.795 120.400 -0.448 0.000 2.026 359 K HA -0.220 3.937 4.320 -0.272 0.000 0.208 359 K C 2.136 178.689 176.600 -0.079 0.000 1.048 359 K CA 1.695 57.760 56.287 -0.370 0.000 0.929 359 K CB -0.233 31.904 32.500 -0.605 0.000 0.713 359 K HN 0.611 nan 8.250 nan 0.000 0.439 360 E N -0.236 119.940 120.200 -0.041 0.000 2.049 360 E HA -0.252 3.935 4.350 -0.272 0.000 0.198 360 E C 1.918 178.592 176.600 0.123 0.000 1.007 360 E CA 1.710 58.141 56.400 0.052 0.000 0.809 360 E CB -0.254 29.478 29.700 0.053 0.000 0.749 360 E HN 0.392 nan 8.360 nan 0.000 0.450 361 F N 1.148 121.118 119.950 0.033 0.000 2.134 361 F HA -0.143 4.221 4.527 -0.271 0.000 0.299 361 F C 2.019 177.887 175.800 0.114 0.000 1.097 361 F CA 1.289 59.341 58.000 0.086 0.000 1.264 361 F CB -0.221 38.840 39.000 0.102 0.000 1.001 361 F HN -0.006 nan 8.300 nan 0.000 0.479 362 L N -0.084 121.135 121.223 -0.005 0.000 2.093 362 L HA -0.188 3.988 4.340 -0.272 0.000 0.208 362 L C 2.093 179.002 176.870 0.065 0.000 1.085 362 L CA 1.228 56.071 54.840 0.006 0.000 0.755 362 L CB -0.823 41.348 42.059 0.186 0.000 0.904 362 L HN 0.077 nan 8.230 nan 0.000 0.435 363 D N -0.007 120.459 120.400 0.110 0.000 2.097 363 D HA -0.218 4.258 4.640 -0.272 0.000 0.195 363 D C 2.300 178.659 176.300 0.098 0.000 0.989 363 D CA 1.453 55.580 54.000 0.212 0.000 0.827 363 D CB -0.205 40.813 40.800 0.365 0.000 0.966 363 D HN 0.509 nan 8.370 nan 0.000 0.456 364 Q N -0.529 119.250 119.800 -0.033 0.000 2.079 364 Q HA -0.219 3.958 4.340 -0.272 0.000 0.200 364 Q C 2.193 178.006 176.000 -0.312 0.000 0.974 364 Q CA 1.070 56.809 55.803 -0.106 0.000 0.840 364 Q CB -0.776 27.940 28.738 -0.035 0.000 0.898 364 Q HN 0.392 nan 8.270 nan 0.000 0.430 365 Y N 0.845 120.708 120.300 -0.729 0.000 2.097 365 Y HA -0.285 4.102 4.550 -0.272 0.000 0.282 365 Y C 1.762 177.203 175.900 -0.766 0.000 1.152 365 Y CA 1.670 59.073 58.100 -1.162 0.000 1.136 365 Y CB -0.517 37.171 38.460 -1.287 0.000 0.975 365 Y HN 0.059 nan 8.280 nan 0.000 0.498 366 Y N -0.750 119.198 120.300 -0.586 0.000 2.242 366 Y HA -0.205 4.181 4.550 -0.272 0.000 0.291 366 Y C 3.071 178.741 175.900 -0.384 0.000 1.137 366 Y CA 1.726 59.472 58.100 -0.591 0.000 1.181 366 Y CB -0.792 37.186 38.460 -0.804 0.000 0.989 366 Y HN 0.178 nan 8.280 nan 0.000 0.527 367 S N -0.429 115.229 115.700 -0.070 0.000 2.359 367 S HA -0.248 4.058 4.470 -0.272 0.000 0.224 367 S C 2.375 176.870 174.600 -0.175 0.000 1.035 367 S CA 1.786 59.956 58.200 -0.050 0.000 1.018 367 S CB -0.656 62.484 63.200 -0.099 0.000 0.876 367 S HN 0.645 nan 8.310 nan 0.000 0.448 368 S N 1.698 117.217 115.700 -0.301 0.000 2.399 368 S HA -0.071 4.236 4.470 -0.272 0.000 0.231 368 S C 1.595 176.043 174.600 -0.254 0.000 1.022 368 S CA 1.164 59.227 58.200 -0.229 0.000 0.983 368 S CB -0.900 62.187 63.200 -0.189 0.000 0.803 368 S HN 0.789 nan 8.310 nan 0.000 0.480 369 I N -2.278 118.037 120.570 -0.426 0.000 3.855 369 I HA 0.444 4.450 4.170 -0.272 0.000 0.327 369 I C 0.018 176.022 176.117 -0.188 0.000 1.359 369 I CA -0.678 60.424 61.300 -0.329 0.000 1.142 369 I CB -0.585 37.122 38.000 -0.489 0.000 1.041 369 I HN -0.009 nan 8.210 nan 0.000 0.403 370 K N 1.739 122.059 120.400 -0.134 0.000 3.071 370 K HA -0.171 3.985 4.320 -0.272 0.000 0.265 370 K C 0.069 176.665 176.600 -0.007 0.000 1.060 370 K CA 0.679 56.937 56.287 -0.049 0.000 0.767 370 K CB -1.364 31.113 32.500 -0.038 0.000 1.241 370 K HN 0.599 nan 8.250 nan 0.000 0.486 371 R N 0.267 120.772 120.500 0.008 0.000 2.727 371 R HA 0.150 4.327 4.340 -0.272 0.000 0.410 371 R C -0.393 175.974 176.300 0.111 0.000 1.101 371 R CA -0.449 55.697 56.100 0.077 0.000 1.045 371 R CB 0.268 30.638 30.300 0.117 0.000 1.380 371 R HN 0.097 nan 8.270 nan 0.000 0.587 372 F N 0.960 120.892 119.950 -0.030 0.000 2.484 372 F HA 0.219 4.582 4.527 -0.273 0.000 0.360 372 F C 1.490 177.361 175.800 0.119 0.000 1.101 372 F CA 1.461 59.453 58.000 -0.014 0.000 1.251 372 F CB 0.914 39.889 39.000 -0.041 0.000 1.132 372 F HN 0.497 nan 8.300 nan 0.000 0.570 373 G N 3.267 111.923 108.800 -0.241 0.000 2.166 373 G HA2 -0.304 3.493 3.960 -0.272 0.000 0.260 373 G HA3 -0.304 3.493 3.960 -0.272 0.000 0.260 373 G C 0.228 175.077 174.900 -0.085 0.000 0.986 373 G CA 0.483 45.475 45.100 -0.180 0.000 0.683 373 G HN 1.107 nan 8.290 nan 0.000 0.527 374 S N -1.173 114.505 115.700 -0.037 0.000 2.645 374 S HA 0.558 4.864 4.470 -0.272 0.000 0.266 374 S C 1.365 175.913 174.600 -0.086 0.000 1.258 374 S CA 0.349 58.530 58.200 -0.031 0.000 0.990 374 S CB 1.806 65.017 63.200 0.019 0.000 0.967 374 S HN 0.317 nan 8.310 nan 0.000 0.556 375 K N 0.474 120.838 120.400 -0.060 0.000 2.032 375 K HA -0.140 4.016 4.320 -0.272 0.000 0.209 375 K C 2.361 178.909 176.600 -0.087 0.000 1.048 375 K CA 1.390 57.632 56.287 -0.074 0.000 0.927 375 K CB -0.903 31.573 32.500 -0.041 0.000 0.712 375 K HN 0.773 nan 8.250 nan 0.000 0.441 376 A N 0.574 123.370 122.820 -0.041 0.000 1.940 376 A HA -0.251 3.906 4.320 -0.272 0.000 0.219 376 A C 1.990 179.438 177.584 -0.227 0.000 1.176 376 A CA 1.828 53.857 52.037 -0.013 0.000 0.631 376 A CB -0.934 18.147 19.000 0.135 0.000 0.814 376 A HN 0.577 nan 8.150 nan 0.000 0.446 377 H N -1.257 117.429 119.070 -0.640 0.000 2.267 377 H HA -0.147 4.246 4.556 -0.273 0.000 0.297 377 H C 2.078 177.023 175.328 -0.638 0.000 1.080 377 H CA 1.689 57.013 56.048 -1.206 0.000 1.278 377 H CB -0.078 29.142 29.762 -0.904 0.000 1.365 377 H HN 0.341 nan 8.280 nan 0.000 0.489 378 M N 0.841 120.165 119.600 -0.460 0.000 2.117 378 M HA -0.147 4.170 4.480 -0.272 0.000 0.262 378 M C 1.770 177.932 176.300 -0.231 0.000 1.065 378 M CA 1.107 56.171 55.300 -0.392 0.000 1.114 378 M CB -0.879 31.546 32.600 -0.292 0.000 1.361 378 M HN 0.316 nan 8.290 nan 0.000 0.408 379 D N 0.061 120.360 120.400 -0.169 0.000 2.133 379 D HA -0.194 4.283 4.640 -0.272 0.000 0.195 379 D C 2.087 178.347 176.300 -0.065 0.000 0.997 379 D CA 1.428 55.372 54.000 -0.093 0.000 0.840 379 D CB -0.305 40.463 40.800 -0.054 0.000 0.947 379 D HN 0.320 nan 8.370 nan 0.000 0.452 380 R N 0.120 120.573 120.500 -0.079 0.000 2.073 380 R HA -0.046 4.131 4.340 -0.272 0.000 0.229 380 R C 2.094 178.398 176.300 0.007 0.000 1.120 380 R CA 0.710 56.815 56.100 0.008 0.000 0.967 380 R CB -0.656 29.711 30.300 0.112 0.000 0.862 380 R HN 0.043 nan 8.270 nan 0.000 0.436 381 L N 1.193 122.384 121.223 -0.053 0.000 2.042 381 L HA -0.114 4.063 4.340 -0.272 0.000 0.210 381 L C 2.253 179.160 176.870 0.062 0.000 1.076 381 L CA 2.076 56.926 54.840 0.018 0.000 0.749 381 L CB -0.713 41.294 42.059 -0.088 0.000 0.893 381 L HN 0.329 nan 8.230 nan 0.000 0.432 382 E N -0.294 119.888 120.200 -0.029 0.000 2.051 382 E HA -0.270 3.916 4.350 -0.272 0.000 0.192 382 E C 2.166 178.742 176.600 -0.039 0.000 0.991 382 E CA 1.671 58.039 56.400 -0.052 0.000 0.799 382 E CB -0.171 29.486 29.700 -0.071 0.000 0.748 382 E HN 0.549 nan 8.360 nan 0.000 0.449 383 E N -0.524 119.668 120.200 -0.012 0.000 2.051 383 E HA -0.164 4.023 4.350 -0.272 0.000 0.192 383 E C 2.006 178.615 176.600 0.016 0.000 0.991 383 E CA 1.540 57.944 56.400 0.007 0.000 0.799 383 E CB 0.001 29.719 29.700 0.030 0.000 0.748 383 E HN 0.207 nan 8.360 nan 0.000 0.449 384 V N 1.581 121.507 119.914 0.021 0.000 2.358 384 V HA -0.234 3.723 4.120 -0.272 0.000 0.246 384 V C 2.326 178.417 176.094 -0.005 0.000 1.047 384 V CA 1.931 64.217 62.300 -0.023 0.000 1.035 384 V CB -0.821 30.902 31.823 -0.167 0.000 0.658 384 V HN 0.357 nan 8.190 nan 0.000 0.452 385 N N 0.515 119.212 118.700 -0.004 0.000 2.069 385 N HA -0.189 4.387 4.740 -0.272 0.000 0.191 385 N C 1.799 177.198 175.510 -0.184 0.000 1.031 385 N CA 1.635 54.518 53.050 -0.280 0.000 0.852 385 N CB -0.201 37.917 38.487 -0.615 0.000 1.018 385 N HN 0.444 nan 8.380 nan 0.000 0.423 386 K N 0.178 120.510 120.400 -0.112 0.000 2.063 386 K HA -0.187 3.970 4.320 -0.272 0.000 0.208 386 K C 1.954 178.536 176.600 -0.030 0.000 1.048 386 K CA 1.399 57.643 56.287 -0.071 0.000 0.928 386 K CB -0.176 32.296 32.500 -0.045 0.000 0.713 386 K HN 0.401 nan 8.250 nan 0.000 0.442 387 E N 0.994 121.198 120.200 0.006 0.000 2.072 387 E HA -0.146 4.040 4.350 -0.272 0.000 0.191 387 E C 2.001 178.640 176.600 0.065 0.000 0.985 387 E CA 0.781 57.212 56.400 0.052 0.000 0.801 387 E CB 0.044 29.807 29.700 0.105 0.000 0.750 387 E HN 0.225 nan 8.360 nan 0.000 0.452 388 I N 1.080 121.690 120.570 0.066 0.000 2.179 388 I HA -0.223 3.784 4.170 -0.272 0.000 0.242 388 I C 2.619 178.753 176.117 0.028 0.000 1.088 388 I CA 0.916 62.265 61.300 0.082 0.000 1.357 388 I CB -0.237 37.827 38.000 0.107 0.000 1.051 388 I HN 0.135 nan 8.210 nan 0.000 0.409 389 E N 0.294 120.481 120.200 -0.022 0.000 2.110 389 E HA -0.219 3.968 4.350 -0.272 0.000 0.193 389 E C 2.278 178.868 176.600 -0.017 0.000 0.988 389 E CA 1.531 57.908 56.400 -0.038 0.000 0.804 389 E CB -0.038 29.614 29.700 -0.081 0.000 0.745 389 E HN 0.317 nan 8.360 nan 0.000 0.458 390 S N -1.069 114.626 115.700 -0.008 0.000 2.456 390 S HA -0.034 4.273 4.470 -0.272 0.000 0.224 390 S C 1.809 176.416 174.600 0.011 0.000 1.035 390 S CA 1.403 59.602 58.200 -0.001 0.000 0.940 390 S CB 0.073 63.272 63.200 -0.002 0.000 0.799 390 S HN 0.384 nan 8.310 nan 0.000 0.508 391 T N -1.743 112.825 114.554 0.024 0.000 3.003 391 T HA 0.240 4.427 4.350 -0.272 0.000 0.261 391 T C 0.985 175.704 174.700 0.033 0.000 1.003 391 T CA 1.160 63.277 62.100 0.029 0.000 0.917 391 T CB -0.040 68.850 68.868 0.038 0.000 1.084 391 T HN 1.047 nan 8.240 nan 0.000 0.522 392 S N -1.000 114.725 115.700 0.041 0.000 2.929 392 S HA -0.190 4.117 4.470 -0.272 0.000 0.271 392 S C 0.271 174.910 174.600 0.066 0.000 1.295 392 S CA 1.523 59.750 58.200 0.045 0.000 1.277 392 S CB -2.631 60.586 63.200 0.028 0.000 1.557 392 S HN 1.198 nan 8.310 nan 0.000 0.666 393 T N -0.269 114.339 114.554 0.089 0.000 2.645 393 T HA 0.687 4.873 4.350 -0.272 0.000 0.300 393 T C -1.598 173.237 174.700 0.226 0.000 1.210 393 T CA -0.032 62.140 62.100 0.119 0.000 1.034 393 T CB 1.313 70.186 68.868 0.009 0.000 1.537 393 T HN 1.434 nan 8.240 nan 0.000 0.492 394 Y N -0.543 119.764 120.300 0.011 0.000 2.705 394 Y HA 0.828 5.216 4.550 -0.270 0.000 0.332 394 Y C -1.465 174.447 175.900 0.019 0.000 1.221 394 Y CA -1.226 56.891 58.100 0.027 0.000 1.059 394 Y CB 1.102 39.597 38.460 0.059 0.000 1.298 394 Y HN 0.362 nan 8.280 nan 0.000 0.459 395 Q N 2.294 122.111 119.800 0.029 0.000 2.316 395 Q HA 0.455 4.632 4.340 -0.272 0.000 0.264 395 Q C -0.957 175.073 176.000 0.052 0.000 0.987 395 Q CA -0.749 55.027 55.803 -0.046 0.000 0.852 395 Q CB 2.758 31.512 28.738 0.027 0.000 1.287 395 Q HN 0.789 nan 8.270 nan 0.000 0.448 396 L N 2.467 123.677 121.223 -0.022 0.000 2.426 396 L HA 0.175 4.352 4.340 -0.272 0.000 0.271 396 L C 0.799 177.702 176.870 0.054 0.000 1.169 396 L CA -0.340 54.540 54.840 0.067 0.000 0.836 396 L CB 0.265 42.339 42.059 0.026 0.000 1.112 396 L HN 0.202 nan 8.230 nan 0.000 0.465 397 K N 1.788 122.222 120.400 0.056 0.000 2.219 397 K HA 0.031 4.188 4.320 -0.272 0.000 0.258 397 K C 0.496 177.087 176.600 -0.015 0.000 1.008 397 K CA -0.331 55.967 56.287 0.018 0.000 0.928 397 K CB 0.611 33.114 32.500 0.005 0.000 0.983 397 K HN 0.443 nan 8.250 nan 0.000 0.484 398 D N 0.809 121.202 120.400 -0.012 0.000 2.123 398 D HA -0.151 4.325 4.640 -0.272 0.000 0.196 398 D C 1.684 177.974 176.300 -0.017 0.000 0.992 398 D CA 2.056 56.043 54.000 -0.021 0.000 0.833 398 D CB -0.256 40.537 40.800 -0.012 0.000 0.954 398 D HN 0.732 nan 8.370 nan 0.000 0.455 399 T N -0.807 113.739 114.554 -0.015 0.000 2.720 399 T HA -0.159 4.028 4.350 -0.272 0.000 0.268 399 T C 1.788 176.466 174.700 -0.037 0.000 1.037 399 T CA 1.209 63.316 62.100 0.011 0.000 1.144 399 T CB -0.420 68.474 68.868 0.043 0.000 0.864 399 T HN 0.246 nan 8.240 nan 0.000 0.444 400 E N 0.936 121.014 120.200 -0.203 0.000 2.072 400 E HA 0.009 4.196 4.350 -0.272 0.000 0.191 400 E C 2.139 178.828 176.600 0.148 0.000 0.985 400 E CA 0.956 57.251 56.400 -0.175 0.000 0.801 400 E CB -0.307 29.336 29.700 -0.095 0.000 0.750 400 E HN 0.360 nan 8.360 nan 0.000 0.452 401 L N 1.024 122.265 121.223 0.030 0.000 2.027 401 L HA -0.144 4.032 4.340 -0.272 0.000 0.206 401 L C 2.096 178.963 176.870 -0.006 0.000 1.074 401 L CA 1.424 56.239 54.840 -0.042 0.000 0.745 401 L CB -0.134 41.845 42.059 -0.132 0.000 0.898 401 L HN 0.078 nan 8.230 nan 0.000 0.433 402 I N -1.473 119.119 120.570 0.037 0.000 2.127 402 I HA -0.357 3.649 4.170 -0.272 0.000 0.241 402 I C 2.390 178.621 176.117 0.190 0.000 1.075 402 I CA 1.925 63.267 61.300 0.069 0.000 1.334 402 I CB -0.550 37.487 38.000 0.061 0.000 1.040 402 I HN 0.364 nan 8.210 nan 0.000 0.405 403 Y N 1.622 122.027 120.300 0.175 0.000 2.128 403 Y HA -0.253 4.134 4.550 -0.273 0.000 0.284 403 Y C 2.390 178.505 175.900 0.357 0.000 1.154 403 Y CA 1.808 60.093 58.100 0.309 0.000 1.149 403 Y CB -0.813 37.838 38.460 0.318 0.000 0.976 403 Y HN 0.108 nan 8.280 nan 0.000 0.505 404 G N -0.301 108.724 108.800 0.375 0.000 2.418 404 G HA2 -0.255 3.542 3.960 -0.272 0.000 0.217 404 G HA3 -0.255 3.542 3.960 -0.272 0.000 0.217 404 G C 1.778 176.683 174.900 0.008 0.000 1.158 404 G CA 0.987 46.214 45.100 0.212 0.000 0.771 404 G HN 0.624 nan 8.290 nan 0.000 0.545 405 A N 0.711 123.525 122.820 -0.009 0.000 1.898 405 A HA 0.064 4.221 4.320 -0.272 0.000 0.216 405 A C 2.298 179.942 177.584 0.100 0.000 1.181 405 A CA 1.848 53.866 52.037 -0.032 0.000 0.620 405 A CB -0.313 18.668 19.000 -0.031 0.000 0.819 405 A HN 0.358 nan 8.150 nan 0.000 0.442 406 K N -1.259 119.244 120.400 0.171 0.000 2.097 406 K HA -0.169 3.987 4.320 -0.272 0.000 0.206 406 K C 1.918 178.611 176.600 0.155 0.000 1.049 406 K CA 1.755 58.219 56.287 0.296 0.000 0.933 406 K CB -0.295 32.410 32.500 0.341 0.000 0.717 406 K HN 0.638 nan 8.250 nan 0.000 0.442 407 H N -0.140 118.864 119.070 -0.110 0.000 2.428 407 H HA 0.049 4.442 4.556 -0.273 0.000 0.296 407 H C 1.879 177.081 175.328 -0.211 0.000 1.062 407 H CA 1.120 56.982 56.048 -0.309 0.000 1.350 407 H CB -0.041 29.436 29.762 -0.475 0.000 1.403 407 H HN 0.246 nan 8.280 nan 0.000 0.533 408 A N 0.438 123.200 122.820 -0.096 0.000 1.908 408 A HA -0.215 3.941 4.320 -0.272 0.000 0.218 408 A C 2.036 179.658 177.584 0.064 0.000 1.181 408 A CA 1.528 53.413 52.037 -0.255 0.000 0.627 408 A CB -0.950 17.535 19.000 -0.859 0.000 0.818 408 A HN 0.608 nan 8.150 nan 0.000 0.445 409 W N 0.818 122.143 121.300 0.041 0.000 2.379 409 W HA -0.103 4.396 4.660 -0.269 0.000 0.307 409 W C 2.352 178.832 176.519 -0.065 0.000 1.200 409 W CA 1.458 58.853 57.345 0.084 0.000 1.297 409 W CB -0.714 28.788 29.460 0.070 0.000 1.140 409 W HN 0.356 nan 8.180 nan 0.000 0.507 410 R N 0.235 120.618 120.500 -0.194 0.000 2.117 410 R HA -0.199 3.978 4.340 -0.272 0.000 0.243 410 R C 1.540 177.647 176.300 -0.322 0.000 1.143 410 R CA 1.850 57.579 56.100 -0.619 0.000 0.968 410 R CB -0.520 28.983 30.300 -1.328 0.000 0.863 410 R HN 0.097 nan 8.270 nan 0.000 0.444 411 N N 0.138 118.726 118.700 -0.186 0.000 2.412 411 N HA 0.021 4.598 4.740 -0.272 0.000 0.184 411 N C -0.389 175.093 175.510 -0.048 0.000 1.101 411 N CA 0.581 53.559 53.050 -0.119 0.000 0.881 411 N CB 0.476 38.907 38.487 -0.093 0.000 0.969 411 N HN 0.152 nan 8.380 nan 0.000 0.459 412 A N 1.081 123.929 122.820 0.046 0.000 2.639 412 A HA 0.139 4.296 4.320 -0.272 0.000 0.295 412 A C 1.464 179.054 177.584 0.011 0.000 1.443 412 A CA -0.095 51.987 52.037 0.075 0.000 1.117 412 A CB -0.323 18.791 19.000 0.190 0.000 1.098 412 A HN 0.283 nan 8.150 nan 0.000 0.552 413 S N 2.635 118.298 115.700 -0.063 0.000 2.442 413 S HA -0.171 4.136 4.470 -0.272 0.000 0.236 413 S C 1.467 176.022 174.600 -0.075 0.000 1.007 413 S CA 1.216 59.368 58.200 -0.079 0.000 0.965 413 S CB -0.212 62.903 63.200 -0.141 0.000 0.773 413 S HN 0.750 nan 8.310 nan 0.000 0.504 414 R N -0.342 120.082 120.500 -0.127 0.000 2.317 414 R HA 0.272 4.449 4.340 -0.272 0.000 0.208 414 R C 0.128 176.439 176.300 0.019 0.000 0.914 414 R CA 0.015 56.050 56.100 -0.108 0.000 1.060 414 R CB -0.099 29.936 30.300 -0.442 0.000 1.015 414 R HN 0.439 nan 8.270 nan 0.000 0.498 415 C N 0.471 119.771 119.300 0.001 0.000 2.265 415 C HA 0.220 4.517 4.460 -0.272 0.000 0.332 415 C C 1.943 176.875 174.990 -0.097 0.000 1.248 415 C CA -0.720 58.320 59.018 0.037 0.000 1.727 415 C CB 0.451 28.298 27.740 0.178 0.000 2.348 415 C HN 0.295 nan 8.230 nan 0.000 0.519 416 V N 5.951 125.756 119.914 -0.181 0.000 3.041 416 V HA 0.152 4.109 4.120 -0.272 0.000 0.260 416 V C 1.830 177.917 176.094 -0.012 0.000 1.105 416 V CA 2.359 64.443 62.300 -0.360 0.000 1.125 416 V CB -0.202 31.463 31.823 -0.263 0.000 0.730 416 V HN 1.072 nan 8.190 nan 0.000 0.479 417 G N -0.801 108.047 108.800 0.081 0.000 3.371 417 G HA2 0.055 3.852 3.960 -0.272 0.000 0.248 417 G HA3 0.055 3.852 3.960 -0.272 0.000 0.248 417 G C 1.220 176.170 174.900 0.083 0.000 1.161 417 G CA -0.350 44.823 45.100 0.121 0.000 0.796 417 G HN 0.436 nan 8.290 nan 0.000 0.539 418 R N -0.155 120.333 120.500 -0.019 0.000 2.357 418 R HA 0.148 4.325 4.340 -0.272 0.000 0.202 418 R C 1.973 177.787 176.300 -0.810 0.000 1.047 418 R CA 0.035 55.847 56.100 -0.479 0.000 1.034 418 R CB -0.149 29.946 30.300 -0.342 0.000 0.875 418 R HN 0.438 nan 8.270 nan 0.000 0.473 419 I N 0.938 121.173 120.570 -0.558 0.000 2.530 419 I HA -0.267 3.740 4.170 -0.272 0.000 0.257 419 I C 1.346 177.293 176.117 -0.283 0.000 1.179 419 I CA 1.293 62.382 61.300 -0.352 0.000 1.440 419 I CB 0.174 38.162 38.000 -0.020 0.000 1.087 419 I HN 0.201 nan 8.210 nan 0.000 0.440 420 Q N 0.402 119.982 119.800 -0.367 0.000 2.403 420 Q HA -0.101 4.076 4.340 -0.272 0.000 0.203 420 Q C 1.649 177.167 176.000 -0.803 0.000 0.932 420 Q CA 0.494 56.080 55.803 -0.361 0.000 0.945 420 Q CB -0.185 28.526 28.738 -0.045 0.000 1.045 420 Q HN 0.791 nan 8.270 nan 0.000 0.511 421 W N 0.947 121.543 121.300 -1.174 0.000 2.350 421 W HA -0.166 4.330 4.660 -0.274 0.000 0.289 421 W C 1.330 177.488 176.519 -0.600 0.000 1.215 421 W CA 1.432 57.863 57.345 -1.523 0.000 1.236 421 W CB -1.197 27.549 29.460 -1.191 0.000 1.130 421 W HN 0.154 nan 8.180 nan 0.000 0.541 422 S N 0.755 115.553 115.700 -1.503 0.000 2.522 422 S HA 0.010 4.316 4.470 -0.272 0.000 0.227 422 S C 0.720 175.044 174.600 -0.459 0.000 0.986 422 S CA 0.311 57.802 58.200 -1.182 0.000 0.929 422 S CB -0.446 61.914 63.200 -1.399 0.000 0.769 422 S HN 0.241 nan 8.310 nan 0.000 0.529 423 K N 1.379 121.604 120.400 -0.292 0.000 2.290 423 K HA 0.503 4.660 4.320 -0.272 0.000 0.250 423 K C -1.405 175.272 176.600 0.127 0.000 1.092 423 K CA -0.373 55.879 56.287 -0.059 0.000 1.006 423 K CB 0.907 33.399 32.500 -0.013 0.000 1.549 423 K HN 0.221 nan 8.250 nan 0.000 0.436 424 L N 1.977 123.264 121.223 0.105 0.000 2.476 424 L HA 0.276 4.452 4.340 -0.272 0.000 0.269 424 L C -1.343 175.520 176.870 -0.012 0.000 0.965 424 L CA -0.547 54.389 54.840 0.160 0.000 0.845 424 L CB 1.943 44.180 42.059 0.297 0.000 1.259 424 L HN 0.319 nan 8.230 nan 0.000 0.403 425 Q N 3.283 123.020 119.800 -0.105 0.000 2.294 425 Q HA 0.568 4.744 4.340 -0.272 0.000 0.257 425 Q C -1.583 174.078 176.000 -0.565 0.000 0.955 425 Q CA -0.112 55.462 55.803 -0.381 0.000 0.936 425 Q CB 1.315 29.729 28.738 -0.540 0.000 1.188 425 Q HN 0.543 nan 8.270 nan 0.000 0.420 426 V N 6.014 125.612 119.914 -0.528 0.000 2.370 426 V HA 0.417 4.373 4.120 -0.272 0.000 0.283 426 V C -0.763 174.999 176.094 -0.554 0.000 1.023 426 V CA -0.563 61.487 62.300 -0.418 0.000 0.857 426 V CB 0.602 32.296 31.823 -0.215 0.000 0.985 426 V HN 0.649 nan 8.190 nan 0.000 0.443 427 F N 2.826 122.654 119.950 -0.203 0.000 2.361 427 F HA 0.365 4.733 4.527 -0.265 0.000 0.364 427 F C 0.448 176.084 175.800 -0.273 0.000 1.120 427 F CA -1.178 56.698 58.000 -0.208 0.000 1.102 427 F CB 1.017 39.908 39.000 -0.183 0.000 1.183 427 F HN 0.450 nan 8.300 nan 0.000 0.476 428 D N 3.258 123.622 120.400 -0.060 0.000 2.352 428 D HA 0.345 4.822 4.640 -0.272 0.000 0.245 428 D C 0.180 176.305 176.300 -0.292 0.000 1.224 428 D CA 0.052 53.939 54.000 -0.188 0.000 0.879 428 D CB 1.136 41.865 40.800 -0.119 0.000 1.057 428 D HN 0.592 nan 8.370 nan 0.000 0.491 429 A N 4.642 127.106 122.820 -0.594 0.000 2.713 429 A HA 0.168 4.325 4.320 -0.272 0.000 0.296 429 A C 1.590 178.858 177.584 -0.526 0.000 1.255 429 A CA -0.413 51.026 52.037 -0.998 0.000 0.955 429 A CB -0.033 17.840 19.000 -1.878 0.000 1.149 429 A HN 0.570 nan 8.150 nan 0.000 0.538 430 R N 0.470 120.793 120.500 -0.296 0.000 2.280 430 R HA -0.081 4.095 4.340 -0.272 0.000 0.207 430 R C 0.798 177.040 176.300 -0.096 0.000 1.043 430 R CA 1.189 57.187 56.100 -0.170 0.000 1.006 430 R CB 0.021 30.268 30.300 -0.087 0.000 0.885 430 R HN 0.666 nan 8.270 nan 0.000 0.467 431 D N -0.560 119.813 120.400 -0.044 0.000 2.340 431 D HA -0.069 4.408 4.640 -0.272 0.000 0.220 431 D C 0.302 176.669 176.300 0.112 0.000 1.039 431 D CA -0.203 53.825 54.000 0.047 0.000 0.866 431 D CB -0.459 40.393 40.800 0.087 0.000 0.913 431 D HN -0.005 nan 8.370 nan 0.000 0.523 432 C N 1.299 120.656 119.300 0.096 0.000 2.653 432 C HA 0.424 4.721 4.460 -0.272 0.000 0.421 432 C C 1.805 176.945 174.990 0.251 0.000 1.334 432 C CA 0.791 59.954 59.018 0.241 0.000 1.885 432 C CB -0.130 27.794 27.740 0.308 0.000 2.645 432 C HN 0.573 nan 8.230 nan 0.000 0.601 433 T N 0.286 115.037 114.554 0.328 0.000 3.009 433 T HA 0.258 4.444 4.350 -0.272 0.000 0.267 433 T C 0.308 175.199 174.700 0.319 0.000 0.942 433 T CA 0.568 62.884 62.100 0.361 0.000 0.883 433 T CB -0.116 68.886 68.868 0.223 0.000 1.192 433 T HN 0.871 nan 8.240 nan 0.000 0.524 434 T N -1.690 113.032 114.554 0.280 0.000 2.887 434 T HA 0.813 5.000 4.350 -0.272 0.000 0.292 434 T C 1.311 176.110 174.700 0.164 0.000 1.087 434 T CA -0.220 61.991 62.100 0.185 0.000 1.009 434 T CB 1.529 70.507 68.868 0.184 0.000 1.203 434 T HN 0.067 nan 8.240 nan 0.000 0.518 435 A N -0.187 122.704 122.820 0.118 0.000 1.968 435 A HA 0.043 4.200 4.320 -0.272 0.000 0.217 435 A C 1.975 179.501 177.584 -0.096 0.000 1.169 435 A CA 1.473 53.543 52.037 0.055 0.000 0.638 435 A CB -1.379 17.723 19.000 0.171 0.000 0.812 435 A HN 1.012 nan 8.150 nan 0.000 0.446 436 H N -0.614 118.488 119.070 0.053 0.000 2.387 436 H HA -0.030 4.997 4.556 0.785 0.000 0.299 436 H C 2.356 177.664 175.328 -0.033 0.000 1.090 436 H CA 1.649 57.667 56.048 -0.051 0.000 1.332 436 H CB -0.161 29.691 29.762 0.149 0.000 1.386 436 H HN 0.481 nan 8.280 nan 0.000 0.516 437 G N -0.060 108.850 108.800 0.184 0.000 2.442 437 G HA2 -0.279 3.518 3.960 -0.272 0.000 0.219 437 G HA3 -0.279 3.518 3.960 -0.272 0.000 0.219 437 G C 1.610 176.674 174.900 0.272 0.000 1.141 437 G CA 1.006 46.230 45.100 0.207 0.000 0.763 437 G HN 0.304 nan 8.290 nan 0.000 0.554 438 M N -0.579 119.114 119.600 0.155 0.000 2.086 438 M HA 0.036 4.352 4.480 -0.272 0.000 0.261 438 M C 2.313 178.652 176.300 0.066 0.000 1.067 438 M CA 1.303 56.634 55.300 0.052 0.000 1.116 438 M CB -0.419 31.985 32.600 -0.328 0.000 1.348 438 M HN 0.309 nan 8.290 nan 0.000 0.407 439 F N 1.254 120.982 119.950 -0.370 0.000 2.095 439 F HA -0.311 4.149 4.527 -0.110 0.000 0.298 439 F C 2.140 177.846 175.800 -0.156 0.000 1.104 439 F CA 1.972 59.715 58.000 -0.429 0.000 1.232 439 F CB -0.245 38.144 39.000 -1.018 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 N N -0.305 118.240 118.700 -0.259 0.000 2.043 440 N HA -0.273 4.303 4.740 -0.272 0.000 0.193 440 N C 1.801 177.158 175.510 -0.254 0.000 1.037 440 N CA 2.141 54.997 53.050 -0.324 0.000 0.851 440 N CB -0.818 37.547 38.487 -0.203 0.000 1.027 440 N HN 0.482 nan 8.380 nan 0.000 0.422 441 Y N 0.232 120.490 120.300 -0.070 0.000 2.193 441 Y HA -0.143 4.240 4.550 -0.279 0.000 0.285 441 Y C 2.146 178.011 175.900 -0.058 0.000 1.166 441 Y CA 1.141 59.213 58.100 -0.046 0.000 1.181 441 Y CB -0.095 38.438 38.460 0.122 0.000 0.976 441 Y HN 0.159 nan 8.280 nan 0.000 0.520 442 I N -1.713 118.937 120.570 0.133 0.000 2.333 442 I HA -0.292 3.715 4.170 -0.272 0.000 0.246 442 I C 2.160 178.229 176.117 -0.081 0.000 1.106 442 I CA 0.616 61.948 61.300 0.053 0.000 1.411 442 I CB -0.373 37.664 38.000 0.062 0.000 1.082 442 I HN 0.286 nan 8.210 nan 0.000 0.420 443 C N 0.810 119.943 119.300 -0.279 0.000 2.425 443 C HA -0.116 4.181 4.460 -0.272 0.000 0.277 443 C C 2.547 177.448 174.990 -0.149 0.000 1.280 443 C CA 0.697 59.553 59.018 -0.269 0.000 1.744 443 C CB -1.439 26.030 27.740 -0.451 0.000 1.989 443 C HN 0.547 nan 8.230 nan 0.000 0.491 444 N N 0.001 118.595 118.700 -0.177 0.000 2.188 444 N HA -0.116 4.460 4.740 -0.272 0.000 0.184 444 N C 1.432 176.859 175.510 -0.139 0.000 1.018 444 N CA 1.264 54.203 53.050 -0.185 0.000 0.858 444 N CB -0.775 37.531 38.487 -0.302 0.000 0.989 444 N HN 0.756 nan 8.380 nan 0.000 0.426 445 H N 0.398 119.343 119.070 -0.209 0.000 2.293 445 H HA -0.030 4.362 4.556 -0.272 0.000 0.300 445 H C 1.839 177.212 175.328 0.075 0.000 1.082 445 H CA 1.735 57.750 56.048 -0.055 0.000 1.308 445 H CB 0.043 29.819 29.762 0.022 0.000 1.375 445 H HN -0.113 nan 8.280 nan 0.000 0.495 446 V N 1.034 121.104 119.914 0.259 0.000 2.282 446 V HA -0.306 3.650 4.120 -0.272 0.000 0.249 446 V C 2.496 178.669 176.094 0.132 0.000 1.057 446 V CA 2.395 64.797 62.300 0.169 0.000 1.032 446 V CB -0.566 31.283 31.823 0.044 0.000 0.645 446 V HN 0.448 nan 8.190 nan 0.000 0.447 447 K N -1.216 119.232 120.400 0.080 0.000 2.062 447 K HA -0.202 3.954 4.320 -0.272 0.000 0.205 447 K C 2.261 178.912 176.600 0.084 0.000 1.051 447 K CA 1.588 57.908 56.287 0.055 0.000 0.941 447 K CB -0.278 32.232 32.500 0.017 0.000 0.719 447 K HN 0.537 nan 8.250 nan 0.000 0.440 448 Y N 0.828 121.138 120.300 0.018 0.000 2.145 448 Y HA -0.190 4.195 4.550 -0.274 0.000 0.286 448 Y C 2.001 177.958 175.900 0.095 0.000 1.145 448 Y CA 1.810 59.948 58.100 0.064 0.000 1.148 448 Y CB -0.382 38.152 38.460 0.123 0.000 0.981 448 Y HN 0.140 nan 8.280 nan 0.000 0.507 449 A N -0.662 122.295 122.820 0.229 0.000 1.902 449 A HA -0.159 3.997 4.320 -0.272 0.000 0.217 449 A C 2.199 179.827 177.584 0.074 0.000 1.181 449 A CA 2.228 54.367 52.037 0.170 0.000 0.623 449 A CB -1.310 17.863 19.000 0.289 0.000 0.818 449 A HN 0.521 nan 8.150 nan 0.000 0.443 450 T N -0.260 114.341 114.554 0.078 0.000 2.701 450 T HA -0.117 4.070 4.350 -0.272 0.000 0.263 450 T C 1.101 175.799 174.700 -0.003 0.000 1.040 450 T CA 1.362 63.496 62.100 0.058 0.000 1.147 450 T CB -0.419 68.486 68.868 0.061 0.000 0.865 450 T HN 0.647 nan 8.240 nan 0.000 0.426 451 N N 1.199 119.869 118.700 -0.050 0.000 2.725 451 N HA -0.227 4.349 4.740 -0.272 0.000 0.251 451 N C -0.418 175.061 175.510 -0.052 0.000 1.031 451 N CA 0.821 53.817 53.050 -0.090 0.000 0.720 451 N CB -1.615 36.776 38.487 -0.160 0.000 0.930 451 N HN 0.637 nan 8.380 nan 0.000 0.543 452 K N -2.515 117.867 120.400 -0.029 0.000 3.069 452 K HA -0.212 3.944 4.320 -0.272 0.000 0.267 452 K C 1.051 177.634 176.600 -0.028 0.000 1.082 452 K CA 1.017 57.289 56.287 -0.025 0.000 0.782 452 K CB -1.833 30.650 32.500 -0.029 0.000 1.230 452 K HN 0.969 nan 8.250 nan 0.000 0.488 453 G N 0.528 109.318 108.800 -0.017 0.000 2.234 453 G HA2 -0.357 3.440 3.960 -0.272 0.000 0.235 453 G HA3 -0.357 3.440 3.960 -0.272 0.000 0.235 453 G C -0.100 174.785 174.900 -0.025 0.000 0.997 453 G CA 0.179 45.270 45.100 -0.015 0.000 0.623 453 G HN 0.529 nan 8.290 nan 0.000 0.514 454 N N 1.345 120.018 118.700 -0.046 0.000 3.188 454 N HA 0.425 5.002 4.740 -0.272 0.000 0.279 454 N C 0.696 176.170 175.510 -0.060 0.000 1.213 454 N CA -0.493 52.512 53.050 -0.075 0.000 1.138 454 N CB -0.191 38.248 38.487 -0.080 0.000 1.417 454 N HN 0.365 nan 8.380 nan 0.000 0.526 455 L N 1.983 123.195 121.223 -0.019 0.000 2.483 455 L HA 0.173 4.349 4.340 -0.272 0.000 0.276 455 L C 0.620 177.601 176.870 0.184 0.000 1.213 455 L CA 0.303 55.211 54.840 0.113 0.000 0.843 455 L CB 0.366 42.594 42.059 0.282 0.000 1.107 455 L HN 0.356 nan 8.230 nan 0.000 0.487 456 R N 1.323 121.937 120.500 0.190 0.000 2.575 456 R HA 0.345 4.522 4.340 -0.272 0.000 0.293 456 R C -0.831 175.630 176.300 0.268 0.000 0.983 456 R CA -0.650 55.583 56.100 0.221 0.000 0.887 456 R CB 2.142 32.436 30.300 -0.011 0.000 1.184 456 R HN 0.565 nan 8.270 nan 0.000 0.445 457 S N 1.472 117.335 115.700 0.272 0.000 2.549 457 S HA 0.465 4.771 4.470 -0.272 0.000 0.283 457 S C -0.303 174.353 174.600 0.093 0.000 1.320 457 S CA -0.227 58.037 58.200 0.107 0.000 1.058 457 S CB 1.190 64.417 63.200 0.046 0.000 0.882 457 S HN 0.682 nan 8.310 nan 0.000 0.498 458 A N 2.834 125.671 122.820 0.028 0.000 2.606 458 A HA 0.829 4.986 4.320 -0.272 0.000 0.293 458 A C -1.207 176.400 177.584 0.037 0.000 1.082 458 A CA -0.674 51.311 52.037 -0.088 0.000 0.685 458 A CB 1.192 20.054 19.000 -0.229 0.000 1.284 458 A HN 0.802 nan 8.150 nan 0.000 0.408 459 I N 0.367 120.946 120.570 0.015 0.000 2.686 459 I HA 0.670 4.676 4.170 -0.272 0.000 0.295 459 I C -1.069 175.159 176.117 0.186 0.000 1.114 459 I CA -0.161 61.276 61.300 0.229 0.000 1.038 459 I CB 2.445 40.529 38.000 0.139 0.000 1.238 459 I HN 0.594 nan 8.210 nan 0.000 0.420 460 T N 7.756 122.462 114.554 0.254 0.000 2.792 460 T HA 0.565 4.752 4.350 -0.272 0.000 0.280 460 T C -0.409 174.098 174.700 -0.321 0.000 0.990 460 T CA -0.224 61.869 62.100 -0.012 0.000 0.960 460 T CB 0.919 69.802 68.868 0.026 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.173 124.457 120.570 -0.476 0.000 2.354 461 I HA 0.399 4.405 4.170 -0.272 0.000 0.286 461 I C -0.460 175.301 176.117 -0.594 0.000 1.007 461 I CA -0.660 60.364 61.300 -0.459 0.000 1.167 461 I CB 0.649 38.356 38.000 -0.487 0.000 1.320 461 I HN 0.468 nan 8.210 nan 0.000 0.458 462 F N 6.756 126.604 119.950 -0.171 0.000 2.368 462 F HA 0.430 4.799 4.527 -0.263 0.000 0.308 462 F C -1.846 173.804 175.800 -0.251 0.000 1.198 462 F CA -2.228 55.596 58.000 -0.293 0.000 1.130 462 F CB -0.236 38.623 39.000 -0.235 0.000 1.300 462 F HN 0.215 nan 8.300 nan 0.000 0.537 463 P HA 0.012 nan 4.420 nan 0.000 0.267 463 P C -1.049 176.239 177.300 -0.020 0.000 1.200 463 P CA -0.255 62.698 63.100 -0.245 0.000 0.772 463 P CB 0.266 31.657 31.700 -0.515 0.000 0.855 464 Q N 2.782 122.558 119.800 -0.040 0.000 2.394 464 Q HA 0.151 4.328 4.340 -0.272 0.000 0.248 464 Q C 0.122 176.028 176.000 -0.157 0.000 0.992 464 Q CA -0.587 55.001 55.803 -0.358 0.000 0.888 464 Q CB 0.753 29.003 28.738 -0.813 0.000 1.257 464 Q HN 0.315 nan 8.270 nan 0.000 0.462 465 R N 0.706 121.106 120.500 -0.167 0.000 2.640 465 R HA -0.023 4.154 4.340 -0.272 0.000 0.270 465 R C 0.193 176.459 176.300 -0.056 0.000 1.024 465 R CA 1.170 57.241 56.100 -0.049 0.000 1.085 465 R CB 0.499 30.760 30.300 -0.065 0.000 0.963 465 R HN 0.978 nan 8.270 nan 0.000 0.426 466 T N -0.546 114.017 114.554 0.014 0.000 3.422 466 T HA 0.012 4.199 4.350 -0.272 0.000 0.192 466 T C 0.925 175.637 174.700 0.020 0.000 0.857 466 T CA 0.241 62.342 62.100 0.002 0.000 1.400 466 T CB -0.348 68.520 68.868 0.001 0.000 1.864 466 T HN 0.715 nan 8.240 nan 0.000 0.415 467 D N 0.852 121.290 120.400 0.063 0.000 2.339 467 D HA 0.283 4.760 4.640 -0.272 0.000 0.217 467 D C 1.638 177.983 176.300 0.074 0.000 1.050 467 D CA 0.737 54.779 54.000 0.071 0.000 0.856 467 D CB -0.484 40.372 40.800 0.094 0.000 0.922 467 D HN 0.979 nan 8.370 nan 0.000 0.518 468 G N 0.693 109.544 108.800 0.086 0.000 2.176 468 G HA2 -0.347 3.450 3.960 -0.272 0.000 0.253 468 G HA3 -0.347 3.450 3.960 -0.272 0.000 0.253 468 G C 0.978 175.903 174.900 0.041 0.000 0.979 468 G CA 0.358 45.490 45.100 0.054 0.000 0.641 468 G HN 0.440 nan 8.290 nan 0.000 0.530 469 K N -0.378 120.060 120.400 0.064 0.000 2.374 469 K HA 0.221 4.377 4.320 -0.272 0.000 0.196 469 K C 0.482 176.905 176.600 -0.295 0.000 1.023 469 K CA 0.232 56.463 56.287 -0.093 0.000 1.103 469 K CB 0.189 32.613 32.500 -0.127 0.000 0.848 469 K HN 0.577 nan 8.250 nan 0.000 0.528 470 H N -0.189 118.891 119.070 0.016 0.000 2.676 470 H HA 0.172 4.564 4.556 -0.274 0.000 0.238 470 H C -1.217 174.130 175.328 0.032 0.000 1.276 470 H CA -0.769 55.284 56.048 0.009 0.000 0.983 470 H CB 0.287 30.070 29.762 0.036 0.000 2.000 470 H HN -0.032 nan 8.280 nan 0.000 0.584 471 D N 0.494 120.948 120.400 0.090 0.000 2.424 471 D HA 0.034 4.511 4.640 -0.272 0.000 0.244 471 D C -0.052 176.291 176.300 0.071 0.000 1.134 471 D CA 0.264 54.338 54.000 0.124 0.000 0.881 471 D CB 0.502 41.344 40.800 0.071 0.000 1.191 471 D HN 0.124 nan 8.370 nan 0.000 0.445 472 F N 2.487 122.468 119.950 0.052 0.000 2.410 472 F HA 0.378 4.738 4.527 -0.278 0.000 0.348 472 F C 1.009 176.829 175.800 0.033 0.000 1.106 472 F CA -0.126 57.888 58.000 0.023 0.000 1.163 472 F CB 0.703 39.721 39.000 0.030 0.000 1.129 472 F HN -0.131 nan 8.300 nan 0.000 0.516 473 R N 1.833 122.423 120.500 0.150 0.000 2.584 473 R HA 0.459 4.635 4.340 -0.272 0.000 0.276 473 R C -1.689 174.719 176.300 0.180 0.000 1.046 473 R CA -0.941 55.255 56.100 0.159 0.000 0.906 473 R CB 1.998 32.391 30.300 0.154 0.000 1.215 473 R HN 0.352 nan 8.270 nan 0.000 0.449 474 V N 3.500 123.502 119.914 0.147 0.000 2.385 474 V HA 0.111 4.068 4.120 -0.272 0.000 0.269 474 V C 0.633 176.882 176.094 0.258 0.000 1.043 474 V CA -0.373 62.021 62.300 0.157 0.000 0.906 474 V CB 0.977 32.841 31.823 0.068 0.000 0.995 474 V HN 0.723 nan 8.190 nan 0.000 0.467 475 W N 2.550 123.884 121.300 0.057 0.000 2.388 475 W HA -0.050 4.463 4.660 -0.245 0.000 0.294 475 W C 1.169 177.750 176.519 0.102 0.000 1.212 475 W CA 0.067 57.521 57.345 0.182 0.000 1.271 475 W CB -0.695 29.000 29.460 0.391 0.000 1.126 475 W HN 0.550 nan 8.180 nan 0.000 0.535 476 N N 0.139 118.910 118.700 0.117 0.000 2.395 476 N HA -0.028 4.548 4.740 -0.272 0.000 0.246 476 N C 1.314 176.666 175.510 -0.263 0.000 1.246 476 N CA 1.016 53.817 53.050 -0.414 0.000 0.879 476 N CB 0.483 38.783 38.487 -0.312 0.000 1.098 476 N HN -0.060 nan 8.380 nan 0.000 0.444 477 S N 0.617 116.131 115.700 -0.310 0.000 2.425 477 S HA -0.021 4.286 4.470 -0.272 0.000 0.225 477 S C 0.295 174.788 174.600 -0.180 0.000 1.024 477 S CA 0.558 58.653 58.200 -0.176 0.000 0.951 477 S CB 0.055 63.205 63.200 -0.084 0.000 0.796 477 S HN 0.655 nan 8.310 nan 0.000 0.498 478 Q N -0.549 119.125 119.800 -0.210 0.000 2.423 478 Q HA 0.532 4.709 4.340 -0.272 0.000 0.278 478 Q C 0.300 176.146 176.000 -0.257 0.000 1.097 478 Q CA -0.564 55.102 55.803 -0.228 0.000 0.809 478 Q CB 2.011 30.647 28.738 -0.171 0.000 1.391 478 Q HN 0.096 nan 8.270 nan 0.000 0.428 479 L N 0.517 121.583 121.223 -0.260 0.000 2.046 479 L HA -0.022 4.154 4.340 -0.272 0.000 0.208 479 L C 0.548 177.255 176.870 -0.272 0.000 1.077 479 L CA 1.338 56.044 54.840 -0.224 0.000 0.747 479 L CB -0.032 41.896 42.059 -0.217 0.000 0.896 479 L HN 0.506 nan 8.230 nan 0.000 0.432 480 I N 0.075 120.391 120.570 -0.423 0.000 2.382 480 I HA 0.328 4.335 4.170 -0.272 0.000 0.286 480 I C -0.296 175.217 176.117 -1.007 0.000 1.002 480 I CA -0.254 60.636 61.300 -0.682 0.000 1.135 480 I CB 1.240 38.766 38.000 -0.790 0.000 1.288 480 I HN 0.098 nan 8.210 nan 0.000 0.448 481 R N 4.432 124.499 120.500 -0.722 0.000 2.764 481 R HA 0.507 4.684 4.340 -0.272 0.000 0.270 481 R C -1.649 174.427 176.300 -0.374 0.000 1.014 481 R CA -1.053 54.726 56.100 -0.535 0.000 0.904 481 R CB 2.448 32.628 30.300 -0.199 0.000 1.236 481 R HN 0.370 nan 8.270 nan 0.000 0.466 482 Y N 0.225 120.562 120.300 0.062 0.000 2.334 482 Y HA 0.466 4.853 4.550 -0.272 0.000 0.328 482 Y C 0.824 176.795 175.900 0.118 0.000 1.130 482 Y CA -0.811 57.379 58.100 0.149 0.000 1.163 482 Y CB 1.578 40.217 38.460 0.297 0.000 1.207 482 Y HN 0.634 nan 8.280 nan 0.000 0.471 483 A N 1.713 124.700 122.820 0.278 0.000 2.406 483 A HA 0.578 4.734 4.320 -0.272 0.000 0.243 483 A C 0.415 177.920 177.584 -0.130 0.000 1.082 483 A CA 0.331 52.386 52.037 0.030 0.000 0.786 483 A CB -0.183 18.849 19.000 0.053 0.000 1.029 483 A HN 0.884 nan 8.150 nan 0.000 0.495 484 G N -0.479 108.116 108.800 -0.342 0.000 2.591 484 G HA2 0.599 4.395 3.960 -0.272 0.000 0.306 484 G HA3 0.599 4.395 3.960 -0.272 0.000 0.306 484 G C -1.484 173.119 174.900 -0.495 0.000 1.334 484 G CA -0.342 44.574 45.100 -0.308 0.000 0.981 484 G HN 0.555 nan 8.290 nan 0.000 0.491 485 Y N 0.626 120.946 120.300 0.033 0.000 2.406 485 Y HA 0.434 4.819 4.550 -0.275 0.000 0.340 485 Y C 0.379 176.280 175.900 0.002 0.000 0.975 485 Y CA -1.142 56.972 58.100 0.023 0.000 1.056 485 Y CB 2.236 40.708 38.460 0.020 0.000 1.210 485 Y HN 0.387 nan 8.280 nan 0.000 0.448 486 K N 2.831 123.314 120.400 0.138 0.000 2.326 486 K HA 0.259 4.415 4.320 -0.272 0.000 0.275 486 K C -0.435 176.209 176.600 0.074 0.000 1.018 486 K CA -0.601 55.733 56.287 0.078 0.000 0.962 486 K CB 0.571 33.101 32.500 0.049 0.000 0.953 486 K HN 0.504 nan 8.250 nan 0.000 0.475 487 Q N 2.129 121.955 119.800 0.044 0.000 2.266 487 Q HA 0.167 4.344 4.340 -0.272 0.000 0.261 487 Q C -1.839 174.168 176.000 0.010 0.000 0.985 487 Q CA -2.044 53.772 55.803 0.022 0.000 0.873 487 Q CB 1.381 30.127 28.738 0.014 0.000 1.306 487 Q HN 0.344 nan 8.270 nan 0.000 0.447 488 P HA -0.198 nan 4.420 nan 0.000 0.218 488 P C 0.717 178.016 177.300 -0.003 0.000 1.148 488 P CA 1.422 64.520 63.100 -0.003 0.000 0.822 488 P CB 0.226 31.919 31.700 -0.011 0.000 0.784 489 D N -1.471 118.926 120.400 -0.004 0.000 2.311 489 D HA -0.091 4.386 4.640 -0.272 0.000 0.212 489 D C 1.506 177.806 176.300 -0.000 0.000 0.972 489 D CA 1.598 55.595 54.000 -0.004 0.000 0.887 489 D CB -0.538 40.258 40.800 -0.007 0.000 0.915 489 D HN 0.186 nan 8.370 nan 0.000 0.497 490 G N -0.808 107.994 108.800 0.004 0.000 2.232 490 G HA2 -0.282 3.514 3.960 -0.272 0.000 0.226 490 G HA3 -0.282 3.514 3.960 -0.272 0.000 0.226 490 G C 0.533 175.438 174.900 0.009 0.000 0.996 490 G CA 0.443 45.547 45.100 0.007 0.000 0.626 490 G HN 0.701 nan 8.290 nan 0.000 0.509 491 S N -0.326 115.378 115.700 0.007 0.000 2.694 491 S HA 0.765 5.071 4.470 -0.272 0.000 0.278 491 S C -0.021 174.585 174.600 0.011 0.000 1.152 491 S CA 0.464 58.668 58.200 0.006 0.000 1.010 491 S CB 1.725 64.926 63.200 0.002 0.000 1.104 491 S HN 0.645 nan 8.310 nan 0.000 0.547 492 T N 1.400 115.955 114.554 0.002 0.000 2.807 492 T HA 0.556 4.743 4.350 -0.272 0.000 0.279 492 T C -0.905 173.790 174.700 -0.009 0.000 0.993 492 T CA -0.498 61.602 62.100 0.001 0.000 0.970 492 T CB 1.081 69.934 68.868 -0.024 0.000 0.950 492 T HN 0.585 nan 8.240 nan 0.000 0.441 493 L N 3.333 124.581 121.223 0.041 0.000 2.307 493 L HA 0.779 4.955 4.340 -0.272 0.000 0.284 493 L C 0.560 177.462 176.870 0.053 0.000 1.023 493 L CA 0.985 55.854 54.840 0.049 0.000 0.810 493 L CB 0.202 42.320 42.059 0.097 0.000 1.231 493 L HN 0.978 nan 8.230 nan 0.000 0.423 494 G N 3.718 112.467 108.800 -0.085 0.000 2.527 494 G HA2 -0.222 3.574 3.960 -0.272 0.000 0.227 494 G HA3 -0.222 3.574 3.960 -0.272 0.000 0.227 494 G C -0.808 173.792 174.900 -0.499 0.000 1.291 494 G CA -0.047 44.958 45.100 -0.159 0.000 0.904 494 G HN 0.867 nan 8.290 nan 0.000 0.577 495 D N 1.599 121.845 120.400 -0.256 0.000 2.336 495 D HA 0.484 4.960 4.640 -0.272 0.000 0.249 495 D C -0.874 175.357 176.300 -0.115 0.000 1.213 495 D CA -1.738 52.120 54.000 -0.236 0.000 0.870 495 D CB 1.305 42.279 40.800 0.291 0.000 1.076 495 D HN 0.002 nan 8.370 nan 0.000 0.483 496 P HA -0.080 nan 4.420 nan 0.000 0.222 496 P C 0.924 178.238 177.300 0.023 0.000 1.147 496 P CA 0.793 63.864 63.100 -0.049 0.000 0.790 496 P CB 0.234 31.907 31.700 -0.044 0.000 0.780 497 A N -0.322 122.539 122.820 0.067 0.000 2.070 497 A HA -0.151 4.006 4.320 -0.272 0.000 0.220 497 A C 1.715 179.372 177.584 0.122 0.000 1.159 497 A CA 1.486 53.590 52.037 0.112 0.000 0.656 497 A CB -0.891 18.203 19.000 0.157 0.000 0.800 497 A HN 0.162 nan 8.150 nan 0.000 0.453 498 N N -0.668 118.093 118.700 0.101 0.000 2.204 498 N HA 0.138 4.715 4.740 -0.272 0.000 0.219 498 N C 1.126 176.672 175.510 0.061 0.000 1.151 498 N CA 0.202 53.321 53.050 0.115 0.000 0.867 498 N CB 0.646 39.208 38.487 0.125 0.000 1.043 498 N HN 0.190 nan 8.380 nan 0.000 0.516 499 V N 1.149 121.077 119.914 0.022 0.000 2.287 499 V HA -0.282 3.674 4.120 -0.272 0.000 0.248 499 V C 2.588 178.665 176.094 -0.029 0.000 1.053 499 V CA 1.880 64.166 62.300 -0.024 0.000 1.027 499 V CB -0.343 31.479 31.823 -0.002 0.000 0.646 499 V HN 0.360 nan 8.190 nan 0.000 0.447 500 Q N -1.125 118.677 119.800 0.004 0.000 2.050 500 Q HA -0.241 3.936 4.340 -0.272 0.000 0.202 500 Q C 2.151 178.011 176.000 -0.234 0.000 0.980 500 Q CA 2.217 57.975 55.803 -0.074 0.000 0.840 500 Q CB -0.233 28.517 28.738 0.020 0.000 0.898 500 Q HN 0.616 nan 8.270 nan 0.000 0.424 501 F N 0.752 120.505 119.950 -0.329 0.000 2.134 501 F HA -0.207 4.152 4.527 -0.279 0.000 0.299 501 F C 2.120 177.765 175.800 -0.258 0.000 1.097 501 F CA 1.922 59.673 58.000 -0.415 0.000 1.264 501 F CB -0.506 38.379 39.000 -0.191 0.000 1.001 501 F HN 0.032 nan 8.300 nan 0.000 0.479 502 T N -0.196 114.250 114.554 -0.180 0.000 2.746 502 T HA -0.209 3.978 4.350 -0.272 0.000 0.267 502 T C 1.789 176.398 174.700 -0.153 0.000 1.039 502 T CA 1.732 63.718 62.100 -0.189 0.000 1.142 502 T CB -0.343 68.425 68.868 -0.168 0.000 0.866 502 T HN 0.373 nan 8.240 nan 0.000 0.444 503 E N 0.412 120.520 120.200 -0.153 0.000 2.077 503 E HA -0.078 4.109 4.350 -0.272 0.000 0.193 503 E C 2.125 178.613 176.600 -0.186 0.000 0.989 503 E CA 0.940 57.269 56.400 -0.119 0.000 0.800 503 E CB -0.246 29.392 29.700 -0.103 0.000 0.746 503 E HN 0.507 nan 8.360 nan 0.000 0.452 504 I N 0.390 120.770 120.570 -0.318 0.000 2.315 504 I HA -0.295 3.712 4.170 -0.272 0.000 0.248 504 I C 2.392 178.319 176.117 -0.317 0.000 1.117 504 I CA 0.420 61.528 61.300 -0.320 0.000 1.404 504 I CB -0.271 37.503 38.000 -0.377 0.000 1.071 504 I HN 0.260 nan 8.210 nan 0.000 0.419 505 C N 0.998 120.039 119.300 -0.431 0.000 2.436 505 C HA -0.137 4.159 4.460 -0.272 0.000 0.277 505 C C 2.760 177.732 174.990 -0.028 0.000 1.241 505 C CA 0.706 59.532 59.018 -0.321 0.000 1.721 505 C CB -0.759 26.696 27.740 -0.474 0.000 2.043 505 C HN 0.427 nan 8.230 nan 0.000 0.472 506 I N 0.310 120.918 120.570 0.063 0.000 2.226 506 I HA -0.268 3.739 4.170 -0.272 0.000 0.245 506 I C 2.691 178.793 176.117 -0.026 0.000 1.100 506 I CA 1.551 62.903 61.300 0.086 0.000 1.374 506 I CB -0.707 37.345 38.000 0.087 0.000 1.057 506 I HN 0.435 nan 8.210 nan 0.000 0.413 507 Q N 0.434 120.182 119.800 -0.086 0.000 2.181 507 Q HA -0.240 3.937 4.340 -0.272 0.000 0.205 507 Q C 1.984 177.881 176.000 -0.172 0.000 0.980 507 Q CA 1.343 57.062 55.803 -0.140 0.000 0.862 507 Q CB 0.157 28.785 28.738 -0.184 0.000 0.905 507 Q HN 0.438 nan 8.270 nan 0.000 0.429 508 Q N -2.010 117.695 119.800 -0.159 0.000 2.425 508 Q HA 0.117 4.293 4.340 -0.272 0.000 0.204 508 Q C 0.951 176.892 176.000 -0.098 0.000 0.933 508 Q CA 0.940 56.650 55.803 -0.156 0.000 0.939 508 Q CB 1.473 30.118 28.738 -0.155 0.000 1.044 508 Q HN 0.551 nan 8.270 nan 0.000 0.513 509 G N -0.366 108.402 108.800 -0.053 0.000 2.296 509 G HA2 -0.198 3.599 3.960 -0.272 0.000 0.188 509 G HA3 -0.198 3.599 3.960 -0.272 0.000 0.188 509 G C -0.413 174.509 174.900 0.038 0.000 1.000 509 G CA -0.350 44.733 45.100 -0.029 0.000 0.672 509 G HN 0.257 nan 8.290 nan 0.000 0.483 510 W N 4.017 125.243 121.300 -0.123 0.000 2.343 510 W HA 0.481 4.971 4.660 -0.284 0.000 0.337 510 W C 0.562 177.048 176.519 -0.055 0.000 1.320 510 W CA 0.050 57.340 57.345 -0.092 0.000 1.290 510 W CB 0.493 29.896 29.460 -0.095 0.000 1.206 510 W HN 0.144 nan 8.180 nan 0.000 0.565 511 K N 6.617 126.702 120.400 -0.524 0.000 2.206 511 K HA 0.494 4.650 4.320 -0.272 0.000 0.268 511 K C 0.171 176.127 176.600 -1.074 0.000 1.111 511 K CA -0.451 55.494 56.287 -0.571 0.000 0.955 511 K CB 0.044 32.338 32.500 -0.343 0.000 1.406 511 K HN 0.463 nan 8.250 nan 0.000 0.427 512 A N 4.046 126.255 122.820 -1.018 0.000 2.524 512 A HA 0.148 4.304 4.320 -0.272 0.000 0.250 512 A C -1.373 175.862 177.584 -0.582 0.000 1.078 512 A CA -1.071 50.305 52.037 -1.101 0.000 0.761 512 A CB 0.026 18.853 19.000 -0.288 0.000 1.012 512 A HN 0.479 nan 8.150 nan 0.000 0.500 513 P HA -0.046 nan 4.420 nan 0.000 0.221 513 P C 0.111 177.277 177.300 -0.224 0.000 1.150 513 P CA 0.300 63.273 63.100 -0.212 0.000 0.800 513 P CB 0.063 31.735 31.700 -0.046 0.000 0.787 514 R N -1.473 118.822 120.500 -0.342 0.000 3.423 514 R HA -0.096 4.080 4.340 -0.272 0.000 0.271 514 R C 0.649 176.771 176.300 -0.296 0.000 1.093 514 R CA 0.292 55.970 56.100 -0.704 0.000 0.730 514 R CB -2.372 27.528 30.300 -0.667 0.000 1.190 514 R HN 0.365 nan 8.270 nan 0.000 0.437 515 G N -0.687 108.099 108.800 -0.024 0.000 2.887 515 G HA2 0.409 4.206 3.960 -0.272 0.000 0.277 515 G HA3 0.409 4.206 3.960 -0.272 0.000 0.277 515 G C 0.237 175.220 174.900 0.139 0.000 1.346 515 G CA -0.513 44.625 45.100 0.062 0.000 1.058 515 G HN 0.193 nan 8.290 nan 0.000 0.535 516 R N -1.556 118.969 120.500 0.042 0.000 2.246 516 R HA 0.229 4.406 4.340 -0.272 0.000 0.199 516 R C -0.204 175.800 176.300 -0.493 0.000 0.984 516 R CA 0.448 56.441 56.100 -0.178 0.000 1.015 516 R CB 0.000 30.145 30.300 -0.258 0.000 0.930 516 R HN 0.361 nan 8.270 nan 0.000 0.475 517 F N 1.034 120.999 119.950 0.024 0.000 2.566 517 F HA 0.269 4.631 4.527 -0.275 0.000 0.352 517 F C -1.142 174.697 175.800 0.065 0.000 1.534 517 F CA -1.086 56.706 58.000 -0.346 0.000 1.097 517 F CB 1.003 39.651 39.000 -0.586 0.000 1.488 517 F HN -0.209 nan 8.300 nan 0.000 0.562 518 D N 1.813 122.478 120.400 0.442 0.000 2.347 518 D HA 0.187 4.663 4.640 -0.272 0.000 0.235 518 D C 0.197 176.843 176.300 0.576 0.000 1.149 518 D CA 0.066 54.378 54.000 0.521 0.000 0.850 518 D CB 2.122 43.276 40.800 0.590 0.000 1.061 518 D HN -0.049 nan 8.370 nan 0.000 0.487 519 V N 3.913 124.113 119.914 0.477 0.000 2.493 519 V HA -0.068 3.888 4.120 -0.272 0.000 0.292 519 V C 1.071 177.229 176.094 0.107 0.000 1.016 519 V CA -0.088 62.343 62.300 0.218 0.000 1.097 519 V CB -0.127 31.773 31.823 0.128 0.000 0.947 519 V HN 0.354 nan 8.190 nan 0.000 0.479 520 L N 8.757 129.942 121.223 -0.064 0.000 2.483 520 L HA 0.246 4.423 4.340 -0.272 0.000 0.275 520 L C -1.623 175.053 176.870 -0.323 0.000 1.220 520 L CA -1.147 53.499 54.840 -0.324 0.000 0.833 520 L CB 0.286 42.268 42.059 -0.128 0.000 1.102 520 L HN 0.480 nan 8.230 nan 0.000 0.490 521 P HA 0.198 nan 4.420 nan 0.000 0.276 521 P C -0.977 176.255 177.300 -0.114 0.000 1.261 521 P CA -0.510 62.390 63.100 -0.334 0.000 0.800 521 P CB 0.753 32.126 31.700 -0.545 0.000 1.066 522 L N 0.714 121.939 121.223 0.003 0.000 2.350 522 L HA 0.343 4.519 4.340 -0.272 0.000 0.275 522 L C 0.555 177.486 176.870 0.102 0.000 1.099 522 L CA -0.515 54.390 54.840 0.109 0.000 0.808 522 L CB 0.223 42.382 42.059 0.168 0.000 1.149 522 L HN 0.204 nan 8.230 nan 0.000 0.442 523 L N 5.095 126.426 121.223 0.180 0.000 2.295 523 L HA 0.480 4.657 4.340 -0.272 0.000 0.281 523 L C -0.775 176.084 176.870 -0.019 0.000 1.018 523 L CA -0.292 54.565 54.840 0.029 0.000 0.841 523 L CB 1.009 43.100 42.059 0.054 0.000 1.218 523 L HN 0.475 nan 8.230 nan 0.000 0.424 524 L N 4.094 125.287 121.223 -0.051 0.000 2.329 524 L HA 0.528 4.705 4.340 -0.272 0.000 0.279 524 L C -0.301 176.455 176.870 -0.190 0.000 1.014 524 L CA -0.470 54.339 54.840 -0.051 0.000 0.814 524 L CB 1.848 43.919 42.059 0.021 0.000 1.257 524 L HN 0.546 nan 8.230 nan 0.000 0.424 525 Q N 2.801 122.492 119.800 -0.181 0.000 2.327 525 Q HA 0.729 4.906 4.340 -0.272 0.000 0.270 525 Q C -1.560 174.239 176.000 -0.335 0.000 1.022 525 Q CA -0.616 55.036 55.803 -0.253 0.000 0.773 525 Q CB 2.164 30.821 28.738 -0.135 0.000 1.251 525 Q HN 0.786 nan 8.270 nan 0.000 0.457 526 A N 4.035 126.577 122.820 -0.464 0.000 2.330 526 A HA 0.385 4.542 4.320 -0.272 0.000 0.327 526 A C 0.193 177.245 177.584 -0.886 0.000 1.155 526 A CA -0.361 51.090 52.037 -0.975 0.000 0.803 526 A CB 0.745 19.461 19.000 -0.474 0.000 1.208 526 A HN 1.142 nan 8.150 nan 0.000 0.477 527 N N 0.774 118.644 118.700 -1.382 0.000 2.693 527 N HA -0.260 4.316 4.740 -0.272 0.000 0.249 527 N C 0.982 176.393 175.510 -0.166 0.000 1.119 527 N CA 1.305 54.104 53.050 -0.418 0.000 0.717 527 N CB -0.589 37.831 38.487 -0.112 0.000 1.071 527 N HN 2.200 nan 8.380 nan 0.000 0.555 528 G N -1.373 107.284 108.800 -0.238 0.000 2.162 528 G HA2 -0.312 3.485 3.960 -0.272 0.000 0.260 528 G HA3 -0.312 3.485 3.960 -0.272 0.000 0.260 528 G C 0.173 175.016 174.900 -0.095 0.000 0.976 528 G CA 0.481 45.496 45.100 -0.142 0.000 0.655 528 G HN 0.572 nan 8.290 nan 0.000 0.533 529 N N 0.901 119.517 118.700 -0.141 0.000 2.347 529 N HA 0.266 4.842 4.740 -0.272 0.000 0.253 529 N C -0.093 175.337 175.510 -0.133 0.000 1.274 529 N CA -0.236 52.756 53.050 -0.095 0.000 0.941 529 N CB 0.267 38.694 38.487 -0.099 0.000 1.200 529 N HN 0.151 nan 8.380 nan 0.000 0.514 530 D N 1.405 121.746 120.400 -0.098 0.000 2.455 530 D HA 0.120 4.597 4.640 -0.272 0.000 0.241 530 D C -1.799 174.256 176.300 -0.410 0.000 1.138 530 D CA -0.528 53.315 54.000 -0.263 0.000 0.877 530 D CB 0.154 40.932 40.800 -0.037 0.000 1.187 530 D HN 0.269 nan 8.370 nan 0.000 0.451 531 P HA 0.118 nan 4.420 nan 0.000 0.272 531 P C -0.560 176.489 177.300 -0.420 0.000 1.230 531 P CA -0.158 62.502 63.100 -0.734 0.000 0.788 531 P CB 1.203 31.984 31.700 -1.532 0.000 0.949 532 E N 0.309 120.326 120.200 -0.305 0.000 2.336 532 E HA 0.488 4.675 4.350 -0.272 0.000 0.267 532 E C -0.691 175.628 176.600 -0.468 0.000 0.906 532 E CA -1.019 55.177 56.400 -0.341 0.000 0.781 532 E CB 1.679 31.179 29.700 -0.333 0.000 1.261 532 E HN 0.330 nan 8.360 nan 0.000 0.436 533 L N 2.272 123.118 121.223 -0.628 0.000 2.292 533 L HA 0.472 4.649 4.340 -0.272 0.000 0.284 533 L C -1.059 175.228 176.870 -0.972 0.000 1.065 533 L CA -0.243 54.263 54.840 -0.558 0.000 0.806 533 L CB 0.315 42.166 42.059 -0.348 0.000 1.175 533 L HN 0.414 nan 8.230 nan 0.000 0.431 534 F N 1.012 120.751 119.950 -0.352 0.000 2.581 534 F HA 0.362 4.156 4.527 -1.221 0.000 0.311 534 F C -0.133 175.432 175.800 -0.391 0.000 1.113 534 F CA -0.791 56.851 58.000 -0.596 0.000 0.935 534 F CB 1.954 40.280 39.000 -1.123 0.000 1.232 534 F HN 0.282 nan 8.300 nan 0.000 0.445 535 Q N 2.901 122.619 119.800 -0.136 0.000 2.303 535 Q HA 0.536 4.712 4.340 -0.272 0.000 0.257 535 Q C -0.681 175.460 176.000 0.235 0.000 0.941 535 Q CA -0.268 55.569 55.803 0.058 0.000 0.931 535 Q CB 0.944 29.756 28.738 0.123 0.000 1.215 535 Q HN 0.581 nan 8.270 nan 0.000 0.437 536 I N 6.701 127.449 120.570 0.297 0.000 2.683 536 I HA 0.056 4.062 4.170 -0.272 0.000 0.286 536 I C -1.803 174.460 176.117 0.243 0.000 1.175 536 I CA -1.586 59.918 61.300 0.339 0.000 1.429 536 I CB 0.353 38.450 38.000 0.162 0.000 1.371 536 I HN 0.551 nan 8.210 nan 0.000 0.569 537 P HA -0.011 nan 4.420 nan 0.000 0.260 537 P C -1.957 175.412 177.300 0.115 0.000 1.185 537 P CA -0.699 62.496 63.100 0.159 0.000 0.763 537 P CB 0.071 31.840 31.700 0.114 0.000 0.776 538 P HA -0.241 nan 4.420 nan 0.000 0.217 538 P C 1.347 178.693 177.300 0.077 0.000 1.151 538 P CA 1.502 64.662 63.100 0.100 0.000 0.849 538 P CB -0.192 31.569 31.700 0.101 0.000 0.787 539 E N -0.118 120.122 120.200 0.066 0.000 2.478 539 E HA -0.109 4.077 4.350 -0.272 0.000 0.198 539 E C 1.577 178.201 176.600 0.039 0.000 1.046 539 E CA 0.856 57.285 56.400 0.048 0.000 0.870 539 E CB -0.953 28.771 29.700 0.041 0.000 0.818 539 E HN 0.324 nan 8.360 nan 0.000 0.527 540 L N 0.729 121.977 121.223 0.042 0.000 2.416 540 L HA 0.112 4.289 4.340 -0.272 0.000 0.216 540 L C 0.717 177.608 176.870 0.035 0.000 1.098 540 L CA -0.030 54.829 54.840 0.031 0.000 0.840 540 L CB 0.426 42.495 42.059 0.018 0.000 0.981 540 L HN -0.120 nan 8.230 nan 0.000 0.462 541 V N 2.659 122.598 119.914 0.042 0.000 2.338 541 V HA 0.064 4.020 4.120 -0.272 0.000 0.255 541 V C 0.145 176.272 176.094 0.055 0.000 1.082 541 V CA -0.430 61.894 62.300 0.040 0.000 0.951 541 V CB 0.658 32.503 31.823 0.037 0.000 1.102 541 V HN 0.076 nan 8.190 nan 0.000 0.489 542 L N 5.886 127.143 121.223 0.056 0.000 2.418 542 L HA 0.381 4.558 4.340 -0.272 0.000 0.274 542 L C 0.186 177.092 176.870 0.059 0.000 1.135 542 L CA 0.701 55.567 54.840 0.042 0.000 0.870 542 L CB 0.131 42.206 42.059 0.027 0.000 1.154 542 L HN 0.653 nan 8.230 nan 0.000 0.462 543 E N 3.358 123.579 120.200 0.034 0.000 2.244 543 E HA 0.600 4.786 4.350 -0.272 0.000 0.266 543 E C -1.368 175.191 176.600 -0.068 0.000 0.914 543 E CA -1.020 55.403 56.400 0.038 0.000 0.794 543 E CB 2.437 32.193 29.700 0.092 0.000 1.210 543 E HN 0.410 nan 8.360 nan 0.000 0.414 544 V N 3.558 123.403 119.914 -0.114 0.000 2.407 544 V HA 0.289 4.246 4.120 -0.272 0.000 0.291 544 V C -2.314 173.746 176.094 -0.057 0.000 1.018 544 V CA -2.026 60.156 62.300 -0.198 0.000 0.842 544 V CB 1.351 32.834 31.823 -0.568 0.000 0.996 544 V HN 0.555 nan 8.190 nan 0.000 0.426 545 P HA 0.191 nan 4.420 nan 0.000 0.267 545 P C -0.700 176.643 177.300 0.072 0.000 1.205 545 P CA -0.047 63.059 63.100 0.010 0.000 0.765 545 P CB 0.663 32.369 31.700 0.010 0.000 0.828 546 I N 4.842 125.500 120.570 0.147 0.000 2.304 546 I HA 0.276 4.283 4.170 -0.272 0.000 0.291 546 I C 1.219 177.508 176.117 0.286 0.000 1.018 546 I CA -0.280 61.163 61.300 0.238 0.000 1.260 546 I CB 0.059 38.283 38.000 0.372 0.000 1.390 546 I HN 0.418 nan 8.210 nan 0.000 0.475 547 R N 5.353 125.970 120.500 0.194 0.000 2.912 547 R HA 0.544 4.721 4.340 -0.272 0.000 0.262 547 R C -1.110 175.212 176.300 0.037 0.000 1.057 547 R CA -0.692 55.531 56.100 0.204 0.000 0.981 547 R CB 2.094 32.514 30.300 0.200 0.000 1.201 547 R HN 0.543 nan 8.270 nan 0.000 0.484 548 H N 1.207 120.190 119.070 -0.146 0.000 2.495 548 H HA 0.310 4.703 4.556 -0.273 0.000 0.348 548 H C -1.805 173.248 175.328 -0.458 0.000 1.113 548 H CA -2.040 53.775 56.048 -0.388 0.000 1.195 548 H CB 2.540 32.015 29.762 -0.479 0.000 1.521 548 H HN 0.334 nan 8.280 nan 0.000 0.509 549 P HA -0.077 nan 4.420 nan 0.000 0.223 549 P C 0.718 177.753 177.300 -0.442 0.000 1.151 549 P CA 0.877 63.373 63.100 -1.006 0.000 0.787 549 P CB 0.828 31.721 31.700 -1.345 0.000 0.788 550 K N -0.771 119.481 120.400 -0.245 0.000 2.306 550 K HA 0.195 4.351 4.320 -0.272 0.000 0.200 550 K C 0.831 177.252 176.600 -0.298 0.000 1.083 550 K CA 0.233 56.332 56.287 -0.313 0.000 0.959 550 K CB -0.397 31.780 32.500 -0.537 0.000 0.994 550 K HN 0.228 nan 8.250 nan 0.000 0.492 551 F N 2.610 122.393 119.950 -0.277 0.000 2.368 551 F HA 0.060 4.423 4.527 -0.273 0.000 0.362 551 F C 1.370 176.836 175.800 -0.555 0.000 1.137 551 F CA -0.764 56.792 58.000 -0.739 0.000 1.161 551 F CB 0.837 38.882 39.000 -1.593 0.000 1.265 551 F HN -0.003 nan 8.300 nan 0.000 0.530 552 D N 4.688 125.011 120.400 -0.129 0.000 2.158 552 D HA -0.230 4.246 4.640 -0.272 0.000 0.197 552 D C 2.006 178.338 176.300 0.054 0.000 0.995 552 D CA 1.572 55.572 54.000 -0.001 0.000 0.846 552 D CB 0.012 40.857 40.800 0.075 0.000 0.941 552 D HN 0.665 nan 8.370 nan 0.000 0.456 553 W N -0.594 120.807 121.300 0.168 0.000 2.595 553 W HA -0.059 4.437 4.660 -0.273 0.000 0.257 553 W C 1.720 178.313 176.519 0.122 0.000 1.267 553 W CA -0.374 57.029 57.345 0.097 0.000 1.300 553 W CB -1.436 28.030 29.460 0.010 0.000 1.120 553 W HN -0.075 nan 8.180 nan 0.000 0.618 554 F N 3.769 123.640 119.950 -0.131 0.000 2.126 554 F HA -0.271 4.092 4.527 -0.273 0.000 0.299 554 F C 2.682 178.564 175.800 0.136 0.000 1.096 554 F CA 3.195 61.205 58.000 0.017 0.000 1.255 554 F CB -0.150 38.758 39.000 -0.154 0.000 0.997 554 F HN -0.140 nan 8.300 nan 0.000 0.479 555 K N -0.544 120.061 120.400 0.341 0.000 2.211 555 K HA -0.201 3.956 4.320 -0.272 0.000 0.204 555 K C 1.273 177.967 176.600 0.157 0.000 1.047 555 K CA 1.989 58.423 56.287 0.246 0.000 0.935 555 K CB -0.581 32.029 32.500 0.183 0.000 0.728 555 K HN 0.172 nan 8.250 nan 0.000 0.452 556 D N 0.954 121.444 120.400 0.151 0.000 2.371 556 D HA -0.029 4.448 4.640 -0.272 0.000 0.221 556 D C 1.639 177.974 176.300 0.059 0.000 0.986 556 D CA 0.609 54.673 54.000 0.107 0.000 0.899 556 D CB 0.030 40.904 40.800 0.122 0.000 0.902 556 D HN 0.272 nan 8.370 nan 0.000 0.530 557 L N -0.132 121.097 121.223 0.011 0.000 2.275 557 L HA 0.007 4.183 4.340 -0.272 0.000 0.215 557 L C 1.536 178.420 176.870 0.023 0.000 1.119 557 L CA 0.734 55.545 54.840 -0.050 0.000 0.790 557 L CB -0.374 41.548 42.059 -0.229 0.000 0.919 557 L HN 0.106 nan 8.230 nan 0.000 0.443 558 G N 0.645 109.480 108.800 0.059 0.000 2.198 558 G HA2 -0.265 3.531 3.960 -0.272 0.000 0.257 558 G HA3 -0.265 3.531 3.960 -0.272 0.000 0.257 558 G C 0.001 174.966 174.900 0.108 0.000 1.042 558 G CA -0.190 44.968 45.100 0.098 0.000 0.791 558 G HN 0.224 nan 8.290 nan 0.000 0.502 559 L N -0.188 121.061 121.223 0.044 0.000 2.312 559 L HA 0.704 4.881 4.340 -0.272 0.000 0.281 559 L C 0.709 177.491 176.870 -0.147 0.000 1.070 559 L CA -0.569 54.242 54.840 -0.049 0.000 0.805 559 L CB 1.349 43.351 42.059 -0.094 0.000 1.174 559 L HN 0.451 nan 8.230 nan 0.000 0.434 560 K N 1.684 121.786 120.400 -0.496 0.000 2.509 560 K HA 0.553 4.710 4.320 -0.272 0.000 0.266 560 K C -1.756 174.880 176.600 0.061 0.000 0.987 560 K CA -1.014 55.131 56.287 -0.237 0.000 0.868 560 K CB 2.639 34.933 32.500 -0.343 0.000 1.421 560 K HN 0.535 nan 8.250 nan 0.000 0.444 561 W N 2.030 123.343 121.300 0.021 0.000 3.032 561 W HA 0.368 4.868 4.660 -0.267 0.000 0.341 561 W C -1.171 175.433 176.519 0.141 0.000 1.202 561 W CA -0.920 56.488 57.345 0.105 0.000 1.132 561 W CB 1.856 31.270 29.460 -0.078 0.000 1.465 561 W HN 0.709 nan 8.180 nan 0.000 0.576 562 Y N 0.053 120.326 120.300 -0.044 0.000 2.307 562 Y HA 0.559 4.949 4.550 -0.266 0.000 0.324 562 Y C 0.985 177.106 175.900 0.368 0.000 1.238 562 Y CA -0.252 57.870 58.100 0.037 0.000 1.280 562 Y CB 0.293 38.634 38.460 -0.199 0.000 1.248 562 Y HN 0.454 nan 8.280 nan 0.000 0.508 563 G N 1.420 110.457 108.800 0.395 0.000 2.511 563 G HA2 -0.041 3.755 3.960 -0.272 0.000 0.217 563 G HA3 -0.041 3.755 3.960 -0.272 0.000 0.217 563 G C -0.214 175.005 174.900 0.530 0.000 1.133 563 G CA 0.114 45.489 45.100 0.457 0.000 0.792 563 G HN 0.538 nan 8.290 nan 0.000 0.539 564 L N 2.620 124.109 121.223 0.443 0.000 2.283 564 L HA 0.460 4.636 4.340 -0.272 0.000 0.281 564 L C -2.277 174.696 176.870 0.173 0.000 1.033 564 L CA -2.642 52.349 54.840 0.252 0.000 0.848 564 L CB 1.573 43.724 42.059 0.153 0.000 1.226 564 L HN -0.171 nan 8.230 nan 0.000 0.429 565 P HA 0.319 nan 4.420 nan 0.000 0.282 565 P C -1.299 175.881 177.300 -0.200 0.000 1.274 565 P CA -0.270 62.661 63.100 -0.283 0.000 0.770 565 P CB 1.365 32.543 31.700 -0.871 0.000 0.867 566 A N 4.225 126.920 122.820 -0.208 0.000 2.651 566 A HA 0.393 4.549 4.320 -0.272 0.000 0.290 566 A C -0.501 176.814 177.584 -0.449 0.000 1.185 566 A CA -0.610 51.239 52.037 -0.314 0.000 0.746 566 A CB 0.711 19.560 19.000 -0.251 0.000 1.213 566 A HN 0.293 nan 8.150 nan 0.000 0.429 567 V N 2.750 122.206 119.914 -0.764 0.000 2.508 567 V HA 0.313 4.270 4.120 -0.272 0.000 0.281 567 V C 1.208 176.851 176.094 -0.752 0.000 1.041 567 V CA 1.106 62.923 62.300 -0.804 0.000 1.016 567 V CB 1.270 32.460 31.823 -1.054 0.000 0.984 567 V HN 1.107 nan 8.190 nan 0.000 0.478 568 S N 1.831 117.292 115.700 -0.399 0.000 2.780 568 S HA 0.069 4.375 4.470 -0.272 0.000 0.248 568 S C 0.707 175.227 174.600 -0.133 0.000 1.036 568 S CA 0.049 58.105 58.200 -0.240 0.000 1.061 568 S CB -0.440 62.653 63.200 -0.177 0.000 1.037 568 S HN 0.916 nan 8.310 nan 0.000 0.584 569 N N 0.401 119.011 118.700 -0.151 0.000 2.204 569 N HA 0.315 4.892 4.740 -0.272 0.000 0.219 569 N C 0.135 175.576 175.510 -0.114 0.000 1.151 569 N CA -0.532 52.432 53.050 -0.142 0.000 0.867 569 N CB 0.146 38.508 38.487 -0.207 0.000 1.043 569 N HN 0.266 nan 8.380 nan 0.000 0.516 570 M N 1.175 120.780 119.600 0.008 0.000 2.471 570 M HA 0.335 4.651 4.480 -0.272 0.000 0.309 570 M C -0.643 175.771 176.300 0.190 0.000 1.186 570 M CA -0.847 54.528 55.300 0.125 0.000 1.008 570 M CB 2.313 35.081 32.600 0.280 0.000 1.551 570 M HN 0.111 nan 8.290 nan 0.000 0.477 571 L N 2.681 124.015 121.223 0.186 0.000 2.296 571 L HA 0.499 4.676 4.340 -0.272 0.000 0.286 571 L C -1.389 175.602 176.870 0.200 0.000 1.023 571 L CA -0.960 53.979 54.840 0.166 0.000 0.812 571 L CB 1.154 43.255 42.059 0.069 0.000 1.223 571 L HN 0.554 nan 8.230 nan 0.000 0.421 572 L N 5.268 126.608 121.223 0.195 0.000 2.257 572 L HA 0.422 4.599 4.340 -0.272 0.000 0.290 572 L C -0.419 176.485 176.870 0.057 0.000 1.044 572 L CA 0.261 55.114 54.840 0.023 0.000 0.810 572 L CB 1.222 43.313 42.059 0.055 0.000 1.193 572 L HN 0.684 nan 8.230 nan 0.000 0.425 573 E N 5.782 125.941 120.200 -0.068 0.000 2.133 573 E HA 0.500 4.687 4.350 -0.272 0.000 0.274 573 E C -1.431 175.106 176.600 -0.105 0.000 0.930 573 E CA -0.503 55.861 56.400 -0.060 0.000 0.770 573 E CB 0.977 30.638 29.700 -0.064 0.000 1.104 573 E HN 0.708 nan 8.360 nan 0.000 0.403 574 I N 3.256 123.762 120.570 -0.107 0.000 2.478 574 I HA 0.304 4.311 4.170 -0.272 0.000 0.287 574 I C 0.727 176.602 176.117 -0.404 0.000 1.042 574 I CA -0.648 60.464 61.300 -0.314 0.000 1.067 574 I CB 2.052 39.855 38.000 -0.328 0.000 1.233 574 I HN 0.849 nan 8.210 nan 0.000 0.431 575 G N 4.203 112.737 108.800 -0.443 0.000 2.341 575 G HA2 -0.113 3.684 3.960 -0.272 0.000 0.292 575 G HA3 -0.113 3.684 3.960 -0.272 0.000 0.292 575 G C 1.036 175.965 174.900 0.048 0.000 1.021 575 G CA 0.814 45.841 45.100 -0.122 0.000 0.905 575 G HN 1.597 nan 8.290 nan 0.000 0.508 576 G N -2.118 106.669 108.800 -0.022 0.000 2.199 576 G HA2 -0.238 3.559 3.960 -0.272 0.000 0.254 576 G HA3 -0.238 3.559 3.960 -0.272 0.000 0.254 576 G C 0.480 175.332 174.900 -0.080 0.000 0.982 576 G CA 0.519 45.617 45.100 -0.004 0.000 0.632 576 G HN 1.306 nan 8.290 nan 0.000 0.529 577 L N 0.667 121.779 121.223 -0.185 0.000 2.350 577 L HA 0.605 4.781 4.340 -0.272 0.000 0.275 577 L C 0.302 176.908 176.870 -0.440 0.000 1.099 577 L CA -0.462 54.147 54.840 -0.384 0.000 0.808 577 L CB 1.199 42.913 42.059 -0.574 0.000 1.149 577 L HN 0.137 nan 8.230 nan 0.000 0.442 578 E N 2.721 122.604 120.200 -0.528 0.000 2.185 578 E HA 0.342 4.528 4.350 -0.272 0.000 0.261 578 E C -1.490 174.821 176.600 -0.482 0.000 0.879 578 E CA -0.375 55.810 56.400 -0.358 0.000 0.756 578 E CB 1.511 31.101 29.700 -0.183 0.000 1.152 578 E HN 0.290 nan 8.360 nan 0.000 0.416 579 F N 1.968 121.892 119.950 -0.043 0.000 2.293 579 F HA 0.098 4.460 4.527 -0.275 0.000 0.370 579 F C 1.488 177.320 175.800 0.053 0.000 1.090 579 F CA -0.477 57.520 58.000 -0.005 0.000 1.133 579 F CB 1.093 40.074 39.000 -0.031 0.000 1.360 579 F HN 0.398 nan 8.300 nan 0.000 0.489 580 S N 1.190 117.001 115.700 0.186 0.000 2.522 580 S HA 0.315 4.621 4.470 -0.272 0.000 0.227 580 S C 0.734 175.448 174.600 0.190 0.000 0.986 580 S CA 0.184 58.473 58.200 0.148 0.000 0.929 580 S CB 0.114 63.373 63.200 0.099 0.000 0.769 580 S HN 0.489 nan 8.310 nan 0.000 0.529 581 A N 0.999 123.988 122.820 0.281 0.000 2.410 581 A HA 0.592 4.748 4.320 -0.272 0.000 0.289 581 A C -0.136 177.688 177.584 0.401 0.000 1.200 581 A CA -0.655 51.579 52.037 0.328 0.000 0.751 581 A CB 0.280 19.495 19.000 0.359 0.000 1.161 581 A HN 0.994 nan 8.150 nan 0.000 0.459 582 C N 0.686 120.170 119.300 0.307 0.000 3.235 582 C HA 0.469 4.766 4.460 -0.272 0.000 0.198 582 C C -2.775 172.363 174.990 0.245 0.000 1.527 582 C CA -1.811 57.359 59.018 0.255 0.000 1.167 582 C CB -0.353 27.564 27.740 0.295 0.000 1.938 582 C HN 0.555 nan 8.230 nan 0.000 0.593 583 P HA 0.258 nan 4.420 nan 0.000 0.262 583 P C -0.534 176.776 177.300 0.017 0.000 1.182 583 P CA 1.075 64.141 63.100 -0.057 0.000 0.761 583 P CB 0.302 31.935 31.700 -0.112 0.000 0.795 584 F N -0.001 119.871 119.950 -0.129 0.000 2.603 584 F HA 0.804 5.168 4.527 -0.270 0.000 0.317 584 F C -0.735 174.981 175.800 -0.139 0.000 1.066 584 F CA -1.232 56.711 58.000 -0.095 0.000 0.941 584 F CB 1.618 40.447 39.000 -0.285 0.000 1.291 584 F HN 0.388 nan 8.300 nan 0.000 0.472 585 S N -0.045 115.753 115.700 0.164 0.000 2.541 585 S HA 0.884 5.191 4.470 -0.272 0.000 0.271 585 S C -0.691 173.883 174.600 -0.044 0.000 1.133 585 S CA -0.192 58.027 58.200 0.032 0.000 0.876 585 S CB 1.374 64.666 63.200 0.155 0.000 1.105 585 S HN 1.421 nan 8.310 nan 0.000 0.470 586 G N 0.339 109.054 108.800 -0.143 0.000 3.088 586 G HA2 0.746 4.542 3.960 -0.272 0.000 0.197 586 G HA3 0.746 4.542 3.960 -0.272 0.000 0.197 586 G C -1.245 173.654 174.900 -0.001 0.000 1.611 586 G CA -0.176 44.770 45.100 -0.257 0.000 0.771 586 G HN 1.177 nan 8.290 nan 0.000 0.789 587 W N -1.724 119.573 121.300 -0.006 0.000 3.074 587 W HA 0.763 5.258 4.660 -0.274 0.000 0.332 587 W C -1.654 174.864 176.519 -0.002 0.000 1.253 587 W CA -2.242 55.112 57.345 0.015 0.000 1.180 587 W CB 0.373 29.887 29.460 0.090 0.000 1.445 587 W HN 0.413 nan 8.180 nan 0.000 0.573 588 Y N 2.635 123.128 120.300 0.322 0.000 2.336 588 Y HA 0.280 4.666 4.550 -0.273 0.000 0.331 588 Y C 0.988 176.950 175.900 0.103 0.000 1.211 588 Y CA -0.627 57.532 58.100 0.099 0.000 1.346 588 Y CB 1.239 39.653 38.460 -0.076 0.000 1.271 588 Y HN 0.423 nan 8.280 nan 0.000 0.538 589 M N 2.715 122.467 119.600 0.254 0.000 2.188 589 M HA 0.290 4.606 4.480 -0.272 0.000 0.357 589 M C 1.107 177.403 176.300 -0.007 0.000 1.204 589 M CA 0.052 55.429 55.300 0.127 0.000 1.095 589 M CB 1.169 33.821 32.600 0.086 0.000 1.604 589 M HN 0.896 nan 8.290 nan 0.000 0.464 590 G N 1.383 110.138 108.800 -0.077 0.000 2.450 590 G HA2 -0.249 3.547 3.960 -0.272 0.000 0.220 590 G HA3 -0.249 3.547 3.960 -0.272 0.000 0.220 590 G C 1.180 175.918 174.900 -0.271 0.000 1.130 590 G CA 1.515 46.477 45.100 -0.230 0.000 0.760 590 G HN 0.883 nan 8.290 nan 0.000 0.557 591 T N -0.785 113.655 114.554 -0.189 0.000 2.833 591 T HA -0.105 4.081 4.350 -0.272 0.000 0.269 591 T C 1.987 176.516 174.700 -0.285 0.000 1.054 591 T CA 1.660 63.607 62.100 -0.255 0.000 1.135 591 T CB -0.209 68.472 68.868 -0.311 0.000 0.869 591 T HN 0.513 nan 8.240 nan 0.000 0.466 592 E N 1.041 121.089 120.200 -0.254 0.000 2.085 592 E HA -0.113 4.074 4.350 -0.272 0.000 0.194 592 E C 1.997 178.298 176.600 -0.499 0.000 0.994 592 E CA 1.326 57.574 56.400 -0.254 0.000 0.801 592 E CB -0.347 29.332 29.700 -0.035 0.000 0.743 592 E HN 0.702 nan 8.360 nan 0.000 0.453 593 I N -0.072 120.022 120.570 -0.792 0.000 2.270 593 I HA -0.026 3.980 4.170 -0.272 0.000 0.239 593 I C 2.575 178.093 176.117 -0.998 0.000 1.080 593 I CA 0.948 61.501 61.300 -1.246 0.000 1.383 593 I CB -0.568 36.529 38.000 -1.505 0.000 1.097 593 I HN 0.219 nan 8.210 nan 0.000 0.420 594 G N 0.604 109.036 108.800 -0.613 0.000 2.402 594 G HA2 -0.125 3.672 3.960 -0.272 0.000 0.216 594 G HA3 -0.125 3.672 3.960 -0.272 0.000 0.216 594 G C 1.638 176.455 174.900 -0.138 0.000 1.162 594 G CA 0.980 45.919 45.100 -0.268 0.000 0.777 594 G HN 0.220 nan 8.290 nan 0.000 0.539 595 V N 0.346 120.139 119.914 -0.202 0.000 2.341 595 V HA 0.043 3.999 4.120 -0.272 0.000 0.240 595 V C 2.843 178.858 176.094 -0.132 0.000 1.035 595 V CA 1.166 63.381 62.300 -0.143 0.000 1.033 595 V CB -0.319 31.394 31.823 -0.183 0.000 0.678 595 V HN 0.130 nan 8.190 nan 0.000 0.464 596 R N 0.516 120.900 120.500 -0.193 0.000 2.048 596 R HA -0.008 4.169 4.340 -0.272 0.000 0.224 596 R C 2.008 178.237 176.300 -0.118 0.000 1.163 596 R CA 1.392 57.403 56.100 -0.148 0.000 0.956 596 R CB -1.161 29.041 30.300 -0.162 0.000 0.849 596 R HN 0.463 nan 8.270 nan 0.000 0.435 597 D N 0.301 120.536 120.400 -0.275 0.000 2.123 597 D HA -0.159 4.317 4.640 -0.272 0.000 0.196 597 D C 2.068 178.389 176.300 0.036 0.000 0.992 597 D CA 1.330 55.174 54.000 -0.260 0.000 0.833 597 D CB -0.243 39.966 40.800 -0.984 0.000 0.954 597 D HN 0.368 nan 8.370 nan 0.000 0.455 598 Y N -0.353 119.853 120.300 -0.158 0.000 2.314 598 Y HA -0.048 4.338 4.550 -0.273 0.000 0.294 598 Y C 2.429 178.372 175.900 0.071 0.000 1.119 598 Y CA 0.215 58.311 58.100 -0.006 0.000 1.179 598 Y CB 0.299 38.731 38.460 -0.046 0.000 1.025 598 Y HN 0.032 nan 8.280 nan 0.000 0.541 599 C N -1.008 118.396 119.300 0.174 0.000 3.019 599 C HA 0.134 4.430 4.460 -0.272 0.000 0.295 599 C C 0.241 175.273 174.990 0.069 0.000 1.256 599 C CA -0.707 58.379 59.018 0.114 0.000 1.706 599 C CB -0.623 27.160 27.740 0.072 0.000 2.153 599 C HN 0.252 nan 8.230 nan 0.000 0.618 600 D N 1.946 122.378 120.400 0.052 0.000 2.525 600 D HA -0.040 4.437 4.640 -0.272 0.000 0.235 600 D C 1.048 177.384 176.300 0.060 0.000 1.137 600 D CA 0.532 54.554 54.000 0.036 0.000 0.868 600 D CB 0.322 41.142 40.800 0.032 0.000 1.180 600 D HN 0.326 nan 8.370 nan 0.000 0.465 601 N N 0.497 119.221 118.700 0.040 0.000 2.289 601 N HA -0.147 4.430 4.740 -0.272 0.000 0.184 601 N C 1.199 176.736 175.510 0.045 0.000 1.016 601 N CA 0.869 53.947 53.050 0.046 0.000 0.872 601 N CB 0.122 38.629 38.487 0.034 0.000 0.973 601 N HN 0.358 nan 8.380 nan 0.000 0.433 602 S N -0.332 115.393 115.700 0.042 0.000 2.605 602 S HA 0.225 4.531 4.470 -0.272 0.000 0.217 602 S C 1.086 175.716 174.600 0.049 0.000 0.958 602 S CA -0.275 57.949 58.200 0.040 0.000 0.919 602 S CB 0.536 63.758 63.200 0.038 0.000 0.780 602 S HN 0.067 nan 8.310 nan 0.000 0.507 603 R N 0.178 120.723 120.500 0.075 0.000 2.769 603 R HA 0.406 4.583 4.340 -0.272 0.000 0.117 603 R C 0.722 177.082 176.300 0.101 0.000 1.152 603 R CA -0.512 55.659 56.100 0.118 0.000 0.887 603 R CB -1.062 29.358 30.300 0.200 0.000 1.099 603 R HN 0.284 nan 8.270 nan 0.000 0.398 604 Y N 1.650 122.060 120.300 0.182 0.000 2.509 604 Y HA 0.009 4.395 4.550 -0.274 0.000 0.293 604 Y C 0.662 176.630 175.900 0.113 0.000 1.133 604 Y CA 1.111 59.315 58.100 0.173 0.000 1.283 604 Y CB -0.206 38.422 38.460 0.279 0.000 1.001 604 Y HN 0.544 nan 8.280 nan 0.000 0.555 605 N N 0.962 119.799 118.700 0.228 0.000 2.696 605 N HA -0.221 4.355 4.740 -0.272 0.000 0.256 605 N C 0.399 175.990 175.510 0.135 0.000 1.031 605 N CA 0.409 53.545 53.050 0.144 0.000 0.730 605 N CB -1.040 37.503 38.487 0.093 0.000 0.894 605 N HN 0.633 nan 8.380 nan 0.000 0.544 606 I N -2.692 117.966 120.570 0.146 0.000 3.956 606 I HA 0.119 4.125 4.170 -0.272 0.000 0.333 606 I C 1.634 177.816 176.117 0.107 0.000 1.302 606 I CA -0.467 60.893 61.300 0.100 0.000 1.122 606 I CB 0.023 38.049 38.000 0.043 0.000 1.013 606 I HN 0.167 nan 8.210 nan 0.000 0.405 607 L N 1.165 122.476 121.223 0.147 0.000 2.012 607 L HA -0.163 4.013 4.340 -0.272 0.000 0.210 607 L C 2.679 179.711 176.870 0.269 0.000 1.073 607 L CA 1.777 56.739 54.840 0.203 0.000 0.748 607 L CB -0.504 41.662 42.059 0.178 0.000 0.891 607 L HN 0.349 nan 8.230 nan 0.000 0.431 608 E N -0.004 120.343 120.200 0.245 0.000 2.070 608 E HA -0.282 3.904 4.350 -0.272 0.000 0.197 608 E C 2.013 178.617 176.600 0.007 0.000 1.004 608 E CA 1.871 58.355 56.400 0.141 0.000 0.805 608 E CB -0.127 29.622 29.700 0.082 0.000 0.744 608 E HN 0.601 nan 8.360 nan 0.000 0.451 609 E N 0.310 120.509 120.200 -0.003 0.000 2.077 609 E HA -0.152 4.034 4.350 -0.272 0.000 0.193 609 E C 2.215 178.742 176.600 -0.122 0.000 0.989 609 E CA 1.224 57.578 56.400 -0.077 0.000 0.800 609 E CB -0.073 29.585 29.700 -0.070 0.000 0.746 609 E HN 0.047 nan 8.360 nan 0.000 0.452 610 V N 1.362 121.254 119.914 -0.037 0.000 2.358 610 V HA -0.236 3.721 4.120 -0.272 0.000 0.246 610 V C 2.333 178.407 176.094 -0.034 0.000 1.047 610 V CA 1.716 64.016 62.300 0.000 0.000 1.035 610 V CB -0.791 31.136 31.823 0.174 0.000 0.658 610 V HN 0.353 nan 8.190 nan 0.000 0.452 611 A N -0.237 122.614 122.820 0.053 0.000 1.908 611 A HA -0.266 3.891 4.320 -0.272 0.000 0.218 611 A C 2.308 179.790 177.584 -0.169 0.000 1.181 611 A CA 2.088 54.149 52.037 0.041 0.000 0.627 611 A CB -0.473 18.634 19.000 0.180 0.000 0.818 611 A HN 0.529 nan 8.150 nan 0.000 0.445 612 K N -0.368 119.890 120.400 -0.236 0.000 2.032 612 K HA -0.151 4.005 4.320 -0.272 0.000 0.209 612 K C 1.776 178.131 176.600 -0.408 0.000 1.048 612 K CA 1.512 57.620 56.287 -0.298 0.000 0.927 612 K CB -0.118 32.224 32.500 -0.263 0.000 0.712 612 K HN 0.282 nan 8.250 nan 0.000 0.441 613 K N 0.300 120.343 120.400 -0.595 0.000 2.288 613 K HA -0.013 4.143 4.320 -0.272 0.000 0.201 613 K C 1.742 177.667 176.600 -1.125 0.000 1.048 613 K CA 0.995 56.631 56.287 -1.085 0.000 0.956 613 K CB -0.054 31.386 32.500 -1.767 0.000 0.746 613 K HN 0.288 nan 8.250 nan 0.000 0.461 614 M N 0.501 119.719 119.600 -0.637 0.000 2.595 614 M HA -0.016 4.300 4.480 -0.272 0.000 0.248 614 M C -0.356 175.822 176.300 -0.204 0.000 1.119 614 M CA 0.210 55.315 55.300 -0.325 0.000 1.079 614 M CB -0.360 32.172 32.600 -0.113 0.000 1.472 614 M HN -0.008 nan 8.290 nan 0.000 0.501 615 D N 2.023 122.274 120.400 -0.249 0.000 2.686 615 D HA -0.155 4.322 4.640 -0.272 0.000 0.235 615 D C -0.871 175.365 176.300 -0.107 0.000 1.160 615 D CA 0.511 54.406 54.000 -0.176 0.000 0.645 615 D CB -0.800 39.910 40.800 -0.149 0.000 1.039 615 D HN 0.305 nan 8.370 nan 0.000 0.423 616 L N -0.070 121.095 121.223 -0.097 0.000 2.421 616 L HA 0.311 4.488 4.340 -0.272 0.000 0.263 616 L C 1.000 177.812 176.870 -0.097 0.000 1.122 616 L CA -0.810 54.011 54.840 -0.033 0.000 0.804 616 L CB 0.554 42.655 42.059 0.070 0.000 1.150 616 L HN 0.003 nan 8.230 nan 0.000 0.457 617 D N 1.891 122.267 120.400 -0.039 0.000 2.349 617 D HA 0.071 4.547 4.640 -0.272 0.000 0.266 617 D C 0.386 176.587 176.300 -0.165 0.000 1.293 617 D CA 0.534 54.492 54.000 -0.070 0.000 0.926 617 D CB 0.673 41.475 40.800 0.005 0.000 1.090 617 D HN 0.350 nan 8.370 nan 0.000 0.502 618 M N 2.868 122.238 119.600 -0.384 0.000 2.419 618 M HA 0.160 4.477 4.480 -0.272 0.000 0.252 618 M C 1.597 177.683 176.300 -0.357 0.000 1.143 618 M CA -0.153 54.663 55.300 -0.806 0.000 0.985 618 M CB 0.519 32.480 32.600 -1.064 0.000 1.489 618 M HN 0.224 nan 8.290 nan 0.000 0.484 619 R N 1.715 122.129 120.500 -0.143 0.000 2.148 619 R HA -0.004 4.173 4.340 -0.272 0.000 0.223 619 R C 0.219 176.545 176.300 0.043 0.000 1.088 619 R CA 0.852 56.923 56.100 -0.049 0.000 0.985 619 R CB 0.103 30.381 30.300 -0.037 0.000 0.880 619 R HN 0.354 nan 8.270 nan 0.000 0.451 620 K N -1.053 119.417 120.400 0.117 0.000 2.502 620 K HA 0.221 4.378 4.320 -0.272 0.000 0.257 620 K C 0.397 177.157 176.600 0.266 0.000 0.938 620 K CA -0.490 55.892 56.287 0.158 0.000 0.819 620 K CB 1.745 34.303 32.500 0.098 0.000 1.333 620 K HN -0.175 nan 8.250 nan 0.000 0.434 621 T N -1.898 112.774 114.554 0.196 0.000 2.833 621 T HA -0.198 3.988 4.350 -0.272 0.000 0.269 621 T C 1.811 176.549 174.700 0.064 0.000 1.054 621 T CA 1.686 63.857 62.100 0.118 0.000 1.135 621 T CB -0.552 68.338 68.868 0.037 0.000 0.869 621 T HN 0.651 nan 8.240 nan 0.000 0.466 622 S N 2.068 117.812 115.700 0.074 0.000 2.507 622 S HA -0.057 4.249 4.470 -0.272 0.000 0.235 622 S C 2.153 176.793 174.600 0.067 0.000 0.988 622 S CA 0.834 59.063 58.200 0.050 0.000 0.944 622 S CB -0.858 62.367 63.200 0.042 0.000 0.762 622 S HN 0.767 nan 8.310 nan 0.000 0.526 623 S N 2.101 117.873 115.700 0.120 0.000 2.507 623 S HA 0.091 4.397 4.470 -0.272 0.000 0.235 623 S C 1.031 175.706 174.600 0.124 0.000 0.988 623 S CA 0.478 58.761 58.200 0.138 0.000 0.944 623 S CB -1.107 62.213 63.200 0.200 0.000 0.762 623 S HN 0.701 nan 8.310 nan 0.000 0.526 624 L N 0.358 121.616 121.223 0.059 0.000 3.737 624 L HA -0.189 3.987 4.340 -0.272 0.000 0.418 624 L C 1.660 178.532 176.870 0.004 0.000 1.216 624 L CA 0.739 55.563 54.840 -0.026 0.000 0.915 624 L CB -2.745 39.311 42.059 -0.005 0.000 1.834 624 L HN 0.733 nan 8.230 nan 0.000 0.943 625 W N 0.245 121.560 121.300 0.024 0.000 2.358 625 W HA -0.154 4.342 4.660 -0.273 0.000 0.303 625 W C 1.782 178.322 176.519 0.035 0.000 1.208 625 W CA 1.394 58.755 57.345 0.026 0.000 1.274 625 W CB -0.756 28.711 29.460 0.011 0.000 1.138 625 W HN 0.255 nan 8.180 nan 0.000 0.515 626 K N 1.068 120.977 120.400 -0.818 0.000 2.032 626 K HA -0.194 3.962 4.320 -0.272 0.000 0.209 626 K C 1.520 177.988 176.600 -0.219 0.000 1.048 626 K CA 2.538 58.416 56.287 -0.681 0.000 0.927 626 K CB -0.404 31.551 32.500 -0.908 0.000 0.712 626 K HN 0.085 nan 8.250 nan 0.000 0.441 627 D N 0.476 120.769 120.400 -0.177 0.000 2.144 627 D HA -0.135 4.341 4.640 -0.272 0.000 0.200 627 D C 2.002 178.315 176.300 0.022 0.000 0.978 627 D CA 0.951 54.912 54.000 -0.065 0.000 0.833 627 D CB -0.023 40.742 40.800 -0.057 0.000 0.961 627 D HN 0.212 nan 8.370 nan 0.000 0.470 628 Q N 0.291 120.130 119.800 0.066 0.000 2.020 628 Q HA -0.097 4.079 4.340 -0.272 0.000 0.202 628 Q C 2.366 178.473 176.000 0.179 0.000 0.982 628 Q CA 1.380 57.262 55.803 0.131 0.000 0.838 628 Q CB -0.242 28.592 28.738 0.160 0.000 0.899 628 Q HN 0.320 nan 8.270 nan 0.000 0.423 629 A N 1.004 123.944 122.820 0.201 0.000 1.940 629 A HA -0.193 3.964 4.320 -0.272 0.000 0.219 629 A C 2.078 179.792 177.584 0.216 0.000 1.176 629 A CA 1.206 53.391 52.037 0.247 0.000 0.631 629 A CB -0.678 18.489 19.000 0.277 0.000 0.814 629 A HN 0.338 nan 8.150 nan 0.000 0.446 630 L N -0.010 121.291 121.223 0.131 0.000 2.012 630 L HA -0.150 4.027 4.340 -0.272 0.000 0.210 630 L C 2.418 179.354 176.870 0.110 0.000 1.073 630 L CA 2.062 56.959 54.840 0.096 0.000 0.748 630 L CB -0.530 41.539 42.059 0.017 0.000 0.891 630 L HN 0.169 nan 8.230 nan 0.000 0.431 631 V N -0.196 119.785 119.914 0.112 0.000 2.343 631 V HA -0.245 3.712 4.120 -0.272 0.000 0.247 631 V C 2.639 178.828 176.094 0.158 0.000 1.051 631 V CA 1.826 64.195 62.300 0.116 0.000 1.036 631 V CB -0.733 31.157 31.823 0.112 0.000 0.654 631 V HN 0.471 nan 8.190 nan 0.000 0.451 632 E N 0.008 120.352 120.200 0.239 0.000 2.077 632 E HA -0.158 4.028 4.350 -0.272 0.000 0.193 632 E C 2.150 178.931 176.600 0.301 0.000 0.989 632 E CA 1.294 57.906 56.400 0.352 0.000 0.800 632 E CB -0.364 29.635 29.700 0.498 0.000 0.746 632 E HN 0.583 nan 8.360 nan 0.000 0.452 633 I N 1.749 122.508 120.570 0.316 0.000 2.208 633 I HA -0.276 3.731 4.170 -0.272 0.000 0.245 633 I C 2.106 178.310 176.117 0.145 0.000 1.097 633 I CA 0.980 62.469 61.300 0.315 0.000 1.363 633 I CB -0.292 37.933 38.000 0.374 0.000 1.051 633 I HN 0.075 nan 8.210 nan 0.000 0.413 634 N N 0.687 119.444 118.700 0.095 0.000 2.270 634 N HA -0.051 4.525 4.740 -0.272 0.000 0.181 634 N C 1.994 177.502 175.510 -0.004 0.000 1.016 634 N CA 1.151 54.215 53.050 0.022 0.000 0.870 634 N CB 0.047 38.540 38.487 0.010 0.000 0.979 634 N HN 0.360 nan 8.380 nan 0.000 0.431 635 I N 1.407 121.970 120.570 -0.011 0.000 2.226 635 I HA -0.240 3.767 4.170 -0.272 0.000 0.245 635 I C 2.452 178.444 176.117 -0.209 0.000 1.100 635 I CA 0.860 62.093 61.300 -0.112 0.000 1.374 635 I CB -0.240 37.658 38.000 -0.171 0.000 1.057 635 I HN 0.056 nan 8.210 nan 0.000 0.413 636 A N 0.295 122.952 122.820 -0.272 0.000 1.902 636 A HA -0.140 4.016 4.320 -0.272 0.000 0.217 636 A C 2.429 179.972 177.584 -0.069 0.000 1.181 636 A CA 1.588 53.421 52.037 -0.339 0.000 0.623 636 A CB -0.914 17.617 19.000 -0.782 0.000 0.818 636 A HN 0.231 nan 8.150 nan 0.000 0.443 637 V N 0.093 120.000 119.914 -0.013 0.000 2.255 637 V HA -0.278 3.679 4.120 -0.272 0.000 0.247 637 V C 2.592 178.706 176.094 0.034 0.000 1.051 637 V CA 2.116 64.435 62.300 0.032 0.000 1.018 637 V CB -0.759 30.997 31.823 -0.111 0.000 0.641 637 V HN 0.573 nan 8.190 nan 0.000 0.445 638 L N -1.449 119.762 121.223 -0.019 0.000 2.056 638 L HA -0.196 3.981 4.340 -0.272 0.000 0.207 638 L C 2.504 179.416 176.870 0.070 0.000 1.078 638 L CA 1.997 56.837 54.840 0.001 0.000 0.749 638 L CB -0.711 41.344 42.059 -0.006 0.000 0.901 638 L HN 0.424 nan 8.230 nan 0.000 0.433 639 Y N 0.507 120.763 120.300 -0.074 0.000 2.165 639 Y HA -0.281 4.105 4.550 -0.272 0.000 0.286 639 Y C 2.721 178.609 175.900 -0.020 0.000 1.155 639 Y CA 1.790 59.839 58.100 -0.086 0.000 1.164 639 Y CB -0.223 38.118 38.460 -0.199 0.000 0.978 639 Y HN 0.068 nan 8.280 nan 0.000 0.513 640 S N 0.047 115.713 115.700 -0.057 0.000 2.355 640 S HA -0.145 4.161 4.470 -0.272 0.000 0.222 640 S C 1.750 176.321 174.600 -0.048 0.000 1.031 640 S CA 1.418 59.569 58.200 -0.082 0.000 0.993 640 S CB -0.693 62.564 63.200 0.095 0.000 0.859 640 S HN 0.440 nan 8.310 nan 0.000 0.453 641 F N 2.068 121.957 119.950 -0.103 0.000 2.102 641 F HA -0.104 4.259 4.527 -0.273 0.000 0.298 641 F C 2.667 178.403 175.800 -0.108 0.000 1.105 641 F CA 1.158 59.118 58.000 -0.067 0.000 1.239 641 F CB -0.694 38.295 39.000 -0.019 0.000 0.991 641 F HN 0.216 nan 8.300 nan 0.000 0.474 642 Q N -0.691 119.136 119.800 0.046 0.000 2.084 642 Q HA -0.158 4.019 4.340 -0.272 0.000 0.202 642 Q C 2.304 178.217 176.000 -0.145 0.000 0.978 642 Q CA 1.805 57.578 55.803 -0.050 0.000 0.844 642 Q CB -0.407 28.300 28.738 -0.051 0.000 0.898 642 Q HN 0.262 nan 8.270 nan 0.000 0.426 643 S N 0.952 116.482 115.700 -0.284 0.000 2.423 643 S HA -0.100 4.206 4.470 -0.272 0.000 0.231 643 S C 0.784 175.268 174.600 -0.193 0.000 1.014 643 S CA 1.096 59.109 58.200 -0.312 0.000 0.965 643 S CB 0.002 62.879 63.200 -0.538 0.000 0.785 643 S HN 0.304 nan 8.310 nan 0.000 0.495 644 D N 0.214 120.510 120.400 -0.173 0.000 2.340 644 D HA 0.204 4.681 4.640 -0.272 0.000 0.217 644 D C 0.084 176.315 176.300 -0.114 0.000 1.081 644 D CA 0.105 54.018 54.000 -0.144 0.000 0.842 644 D CB 0.064 40.755 40.800 -0.181 0.000 0.934 644 D HN -0.029 nan 8.370 nan 0.000 0.511 645 K N -0.203 120.140 120.400 -0.095 0.000 3.150 645 K HA -0.127 4.030 4.320 -0.272 0.000 0.267 645 K C -1.265 175.301 176.600 -0.056 0.000 1.028 645 K CA 0.164 56.410 56.287 -0.069 0.000 0.753 645 K CB -1.570 30.890 32.500 -0.067 0.000 1.288 645 K HN -0.008 nan 8.250 nan 0.000 0.473 646 V N 1.291 121.186 119.914 -0.032 0.000 2.409 646 V HA 0.288 4.244 4.120 -0.272 0.000 0.291 646 V C 0.601 176.777 176.094 0.137 0.000 1.020 646 V CA -0.789 61.524 62.300 0.021 0.000 0.848 646 V CB 1.964 33.727 31.823 -0.100 0.000 0.990 646 V HN 0.338 nan 8.190 nan 0.000 0.430 647 T N 6.446 121.033 114.554 0.056 0.000 2.905 647 T HA 0.373 4.559 4.350 -0.272 0.000 0.299 647 T C -0.244 174.509 174.700 0.088 0.000 1.024 647 T CA 0.964 63.018 62.100 -0.078 0.000 1.151 647 T CB 0.068 68.726 68.868 -0.350 0.000 0.987 647 T HN 0.570 nan 8.240 nan 0.000 0.535 648 I N 2.498 123.066 120.570 -0.002 0.000 2.918 648 I HA 0.636 4.642 4.170 -0.272 0.000 0.301 648 I C -1.505 174.642 176.117 0.050 0.000 1.312 648 I CA -0.971 60.377 61.300 0.079 0.000 1.007 648 I CB 1.992 39.977 38.000 -0.024 0.000 1.281 648 I HN 0.435 nan 8.210 nan 0.000 0.440 649 V N 5.042 125.051 119.914 0.158 0.000 2.656 649 V HA 0.479 4.436 4.120 -0.272 0.000 0.307 649 V C -1.098 175.053 176.094 0.094 0.000 1.051 649 V CA -0.304 62.083 62.300 0.146 0.000 0.893 649 V CB 2.146 34.140 31.823 0.286 0.000 0.999 649 V HN 0.878 nan 8.190 nan 0.000 0.426 650 D N 4.101 124.535 120.400 0.056 0.000 2.357 650 D HA 0.139 4.615 4.640 -0.272 0.000 0.242 650 D C 1.295 177.597 176.300 0.005 0.000 1.153 650 D CA 0.223 54.240 54.000 0.028 0.000 0.918 650 D CB 0.512 41.302 40.800 -0.016 0.000 1.181 650 D HN 0.752 nan 8.370 nan 0.000 0.435 651 H N 0.576 119.591 119.070 -0.093 0.000 2.456 651 H HA -0.153 4.240 4.556 -0.273 0.000 0.296 651 H C 0.959 176.186 175.328 -0.169 0.000 1.079 651 H CA 1.321 57.274 56.048 -0.159 0.000 1.322 651 H CB -0.576 29.037 29.762 -0.248 0.000 1.388 651 H HN 0.551 nan 8.280 nan 0.000 0.538 652 H N 0.698 119.573 119.070 -0.326 0.000 2.299 652 H HA -0.073 4.319 4.556 -0.272 0.000 0.302 652 H C 2.482 177.791 175.328 -0.032 0.000 1.078 652 H CA 1.455 57.408 56.048 -0.158 0.000 1.323 652 H CB -0.172 29.468 29.762 -0.204 0.000 1.381 652 H HN 0.409 nan 8.280 nan 0.000 0.498 653 S N 0.625 116.379 115.700 0.090 0.000 2.368 653 S HA -0.099 4.207 4.470 -0.272 0.000 0.224 653 S C 2.425 177.096 174.600 0.119 0.000 1.029 653 S CA 1.102 59.359 58.200 0.094 0.000 0.988 653 S CB -0.282 62.964 63.200 0.077 0.000 0.838 653 S HN 0.455 nan 8.310 nan 0.000 0.462 654 A N 0.858 123.749 122.820 0.118 0.000 1.933 654 A HA -0.063 4.093 4.320 -0.272 0.000 0.218 654 A C 2.473 180.159 177.584 0.170 0.000 1.175 654 A CA 2.325 54.452 52.037 0.150 0.000 0.628 654 A CB -1.532 17.544 19.000 0.128 0.000 0.814 654 A HN 0.793 nan 8.150 nan 0.000 0.444 655 T N -2.438 112.201 114.554 0.142 0.000 2.896 655 T HA -0.081 4.106 4.350 -0.272 0.000 0.263 655 T C 1.755 176.589 174.700 0.222 0.000 1.050 655 T CA 1.250 63.460 62.100 0.184 0.000 1.140 655 T CB -0.296 68.647 68.868 0.124 0.000 0.877 655 T HN 0.582 nan 8.240 nan 0.000 0.457 656 E N 1.280 121.581 120.200 0.169 0.000 2.058 656 E HA -0.163 4.023 4.350 -0.272 0.000 0.194 656 E C 2.330 179.021 176.600 0.151 0.000 0.997 656 E CA 1.433 57.921 56.400 0.146 0.000 0.801 656 E CB -0.274 29.494 29.700 0.113 0.000 0.746 656 E HN 0.526 nan 8.360 nan 0.000 0.450 657 S N 0.177 115.977 115.700 0.167 0.000 2.370 657 S HA -0.162 4.144 4.470 -0.272 0.000 0.226 657 S C 1.507 176.236 174.600 0.216 0.000 1.033 657 S CA 1.218 59.521 58.200 0.171 0.000 1.011 657 S CB -0.460 62.846 63.200 0.178 0.000 0.852 657 S HN 0.385 nan 8.310 nan 0.000 0.457 658 F N 2.224 122.245 119.950 0.118 0.000 2.171 658 F HA -0.072 4.292 4.527 -0.272 0.000 0.300 658 F C 1.825 177.722 175.800 0.162 0.000 1.090 658 F CA 0.921 59.010 58.000 0.148 0.000 1.293 658 F CB -0.249 38.819 39.000 0.114 0.000 1.013 658 F HN 0.092 nan 8.300 nan 0.000 0.486 659 I N 0.740 121.353 120.570 0.072 0.000 2.286 659 I HA -0.292 3.715 4.170 -0.272 0.000 0.248 659 I C 2.426 178.502 176.117 -0.069 0.000 1.115 659 I CA 1.434 62.721 61.300 -0.022 0.000 1.392 659 I CB -1.329 36.722 38.000 0.085 0.000 1.065 659 I HN 0.231 nan 8.210 nan 0.000 0.418 660 K N 0.013 120.413 120.400 0.000 0.000 2.057 660 K HA -0.256 3.900 4.320 -0.272 0.000 0.206 660 K C 2.330 178.922 176.600 -0.013 0.000 1.050 660 K CA 1.526 57.818 56.287 0.007 0.000 0.935 660 K CB -0.201 32.328 32.500 0.048 0.000 0.715 660 K HN 0.284 nan 8.250 nan 0.000 0.439 661 H N 0.487 119.489 119.070 -0.114 0.000 2.353 661 H HA -0.061 4.332 4.556 -0.272 0.000 0.300 661 H C 2.013 177.216 175.328 -0.208 0.000 1.090 661 H CA 2.261 58.226 56.048 -0.138 0.000 1.327 661 H CB -0.053 29.636 29.762 -0.121 0.000 1.383 661 H HN 0.133 nan 8.280 nan 0.000 0.508 662 M N 0.065 119.378 119.600 -0.478 0.000 2.080 662 M HA -0.189 4.128 4.480 -0.272 0.000 0.260 662 M C 2.183 178.426 176.300 -0.095 0.000 1.068 662 M CA 2.117 57.202 55.300 -0.358 0.000 1.109 662 M CB -0.164 32.242 32.600 -0.324 0.000 1.342 662 M HN 0.457 nan 8.290 nan 0.000 0.405 663 E N 0.015 120.153 120.200 -0.103 0.000 2.085 663 E HA -0.192 3.994 4.350 -0.272 0.000 0.194 663 E C 1.681 178.265 176.600 -0.027 0.000 0.994 663 E CA 1.139 57.515 56.400 -0.041 0.000 0.801 663 E CB -0.193 29.477 29.700 -0.050 0.000 0.743 663 E HN 0.522 nan 8.360 nan 0.000 0.453 664 N N 0.894 119.546 118.700 -0.081 0.000 2.120 664 N HA -0.149 4.428 4.740 -0.272 0.000 0.188 664 N C 1.631 177.080 175.510 -0.102 0.000 1.024 664 N CA 0.920 53.928 53.050 -0.070 0.000 0.852 664 N CB -0.160 38.297 38.487 -0.050 0.000 1.003 664 N HN 0.178 nan 8.380 nan 0.000 0.424 665 E N 0.249 120.317 120.200 -0.220 0.000 2.107 665 E HA -0.094 4.093 4.350 -0.272 0.000 0.191 665 E C 1.889 178.359 176.600 -0.216 0.000 0.982 665 E CA 0.607 56.844 56.400 -0.273 0.000 0.809 665 E CB -0.375 29.047 29.700 -0.464 0.000 0.756 665 E HN 0.472 nan 8.360 nan 0.000 0.459 666 Y N 1.564 121.771 120.300 -0.156 0.000 2.181 666 Y HA -0.214 4.173 4.550 -0.272 0.000 0.288 666 Y C 2.650 178.500 175.900 -0.084 0.000 1.146 666 Y CA 2.083 60.122 58.100 -0.102 0.000 1.164 666 Y CB -0.190 38.218 38.460 -0.086 0.000 0.982 666 Y HN 0.099 nan 8.280 nan 0.000 0.515 667 R N -0.322 120.216 120.500 0.063 0.000 2.115 667 R HA -0.088 4.088 4.340 -0.272 0.000 0.226 667 R C 2.104 178.396 176.300 -0.013 0.000 1.100 667 R CA 1.653 57.766 56.100 0.022 0.000 0.980 667 R CB -1.305 29.004 30.300 0.016 0.000 0.875 667 R HN 0.479 nan 8.270 nan 0.000 0.445 668 C N -1.694 117.586 119.300 -0.033 0.000 2.674 668 C HA 0.436 4.732 4.460 -0.272 0.000 0.276 668 C C 2.178 177.134 174.990 -0.057 0.000 1.300 668 C CA -0.337 58.662 59.018 -0.032 0.000 1.732 668 C CB -0.154 27.580 27.740 -0.010 0.000 2.076 668 C HN 0.566 nan 8.230 nan 0.000 0.548 669 R N -0.065 120.373 120.500 -0.104 0.000 2.517 669 R HA 0.323 4.500 4.340 -0.272 0.000 0.265 669 R C 1.560 177.754 176.300 -0.177 0.000 0.921 669 R CA 0.913 56.932 56.100 -0.134 0.000 1.054 669 R CB 0.472 30.672 30.300 -0.167 0.000 1.340 669 R HN 0.636 nan 8.270 nan 0.000 0.551 670 G N -0.064 108.616 108.800 -0.200 0.000 2.157 670 G HA2 -0.172 3.624 3.960 -0.272 0.000 0.248 670 G HA3 -0.172 3.624 3.960 -0.272 0.000 0.248 670 G C 0.139 174.779 174.900 -0.433 0.000 0.979 670 G CA 0.107 45.067 45.100 -0.233 0.000 0.650 670 G HN 0.794 nan 8.290 nan 0.000 0.529 671 G N -2.383 105.995 108.800 -0.703 0.000 2.320 671 G HA2 0.547 4.343 3.960 -0.272 0.000 0.297 671 G HA3 0.547 4.343 3.960 -0.272 0.000 0.297 671 G C -0.979 173.466 174.900 -0.758 0.000 1.344 671 G CA 0.389 44.766 45.100 -1.206 0.000 0.851 671 G HN 1.846 nan 8.290 nan 0.000 0.567 672 C N 2.154 121.149 119.300 -0.509 0.000 2.887 672 C HA 0.674 4.970 4.460 -0.272 0.000 0.379 672 C C -2.588 172.313 174.990 -0.148 0.000 1.064 672 C CA -1.106 57.773 59.018 -0.230 0.000 1.282 672 C CB 0.938 28.578 27.740 -0.166 0.000 1.749 672 C HN 0.683 nan 8.230 nan 0.000 0.489 673 P HA 0.458 nan 4.420 nan 0.000 0.271 673 P C -0.696 176.496 177.300 -0.181 0.000 1.216 673 P CA 0.428 63.128 63.100 -0.666 0.000 0.771 673 P CB 1.330 32.404 31.700 -1.044 0.000 0.864 674 A N 2.076 124.863 122.820 -0.055 0.000 2.517 674 A HA 0.409 4.566 4.320 -0.272 0.000 0.297 674 A C -1.257 176.386 177.584 0.099 0.000 1.050 674 A CA -0.531 51.571 52.037 0.108 0.000 0.694 674 A CB 1.285 20.483 19.000 0.331 0.000 1.277 674 A HN 0.451 nan 8.150 nan 0.000 0.400 675 D N 1.912 122.356 120.400 0.073 0.000 2.467 675 D HA 0.158 4.634 4.640 -0.272 0.000 0.220 675 D C 0.719 177.153 176.300 0.224 0.000 1.103 675 D CA -0.479 53.586 54.000 0.108 0.000 0.886 675 D CB 0.362 41.151 40.800 -0.018 0.000 1.025 675 D HN 0.604 nan 8.370 nan 0.000 0.514 676 W N 4.015 125.353 121.300 0.064 0.000 2.342 676 W HA -0.227 4.270 4.660 -0.272 0.000 0.297 676 W C 1.624 178.184 176.519 0.069 0.000 1.213 676 W CA 0.956 58.333 57.345 0.053 0.000 1.251 676 W CB 0.117 29.585 29.460 0.013 0.000 1.136 676 W HN 0.284 nan 8.180 nan 0.000 0.526 677 V N -0.150 120.086 119.914 0.537 0.000 2.380 677 V HA -0.332 3.625 4.120 -0.272 0.000 0.251 677 V C 1.570 177.805 176.094 0.235 0.000 1.063 677 V CA 2.201 64.755 62.300 0.423 0.000 1.055 677 V CB -0.891 31.168 31.823 0.394 0.000 0.657 677 V HN 0.325 nan 8.190 nan 0.000 0.455 678 W N -1.550 119.736 121.300 -0.022 0.000 2.630 678 W HA 0.225 4.721 4.660 -0.274 0.000 0.271 678 W C 2.194 178.614 176.519 -0.164 0.000 1.244 678 W CA -0.048 57.250 57.345 -0.079 0.000 1.353 678 W CB -0.174 29.253 29.460 -0.055 0.000 1.080 678 W HN 0.073 nan 8.180 nan 0.000 0.594 679 I N -0.037 120.535 120.570 0.002 0.000 2.353 679 I HA -0.089 3.917 4.170 -0.272 0.000 0.248 679 I C 0.631 176.576 176.117 -0.287 0.000 1.119 679 I CA 0.858 62.034 61.300 -0.206 0.000 1.417 679 I CB -1.511 36.307 38.000 -0.305 0.000 1.078 679 I HN -0.409 nan 8.210 nan 0.000 0.421 680 V N 3.825 123.478 119.914 -0.436 0.000 2.521 680 V HA 0.083 4.039 4.120 -0.272 0.000 0.286 680 V C -1.929 173.993 176.094 -0.287 0.000 1.034 680 V CA -1.068 60.945 62.300 -0.478 0.000 1.045 680 V CB 0.177 31.451 31.823 -0.915 0.000 0.974 680 V HN 0.118 nan 8.190 nan 0.000 0.480 681 P HA 0.106 nan 4.420 nan 0.000 0.267 681 P C -1.867 175.303 177.300 -0.215 0.000 1.200 681 P CA -1.000 61.976 63.100 -0.206 0.000 0.772 681 P CB 0.102 31.680 31.700 -0.203 0.000 0.855 682 P HA -0.009 nan 4.420 nan 0.000 0.242 682 P C -0.018 177.171 177.300 -0.185 0.000 1.197 682 P CA 1.124 64.108 63.100 -0.193 0.000 0.765 682 P CB -0.018 31.562 31.700 -0.199 0.000 0.936 683 M N -4.880 114.575 119.600 -0.242 0.000 2.575 683 M HA 0.519 4.836 4.480 -0.272 0.000 0.284 683 M C -0.302 175.886 176.300 -0.187 0.000 1.253 683 M CA -0.658 54.520 55.300 -0.203 0.000 0.861 683 M CB 1.967 34.429 32.600 -0.230 0.000 1.733 683 M HN -0.376 nan 8.290 nan 0.000 0.462 684 S N 0.522 116.165 115.700 -0.094 0.000 3.533 684 S HA -0.176 4.130 4.470 -0.272 0.000 0.347 684 S C 1.102 175.673 174.600 -0.047 0.000 1.101 684 S CA 0.914 59.096 58.200 -0.031 0.000 1.009 684 S CB -1.900 61.347 63.200 0.080 0.000 0.916 684 S HN 1.200 nan 8.310 nan 0.000 0.496 685 G N 2.085 110.838 108.800 -0.079 0.000 2.599 685 G HA2 -0.339 3.457 3.960 -0.272 0.000 0.219 685 G HA3 -0.339 3.457 3.960 -0.272 0.000 0.219 685 G C 1.436 176.251 174.900 -0.141 0.000 1.193 685 G CA 1.617 46.692 45.100 -0.043 0.000 0.778 685 G HN 1.276 nan 8.290 nan 0.000 0.589 686 S N 0.613 115.982 115.700 -0.551 0.000 2.561 686 S HA 0.071 4.377 4.470 -0.272 0.000 0.225 686 S C 2.142 176.686 174.600 -0.093 0.000 0.977 686 S CA 0.835 58.530 58.200 -0.841 0.000 0.926 686 S CB -0.349 62.029 63.200 -1.370 0.000 0.769 686 S HN 0.726 nan 8.310 nan 0.000 0.533 687 I N 0.844 121.413 120.570 -0.002 0.000 3.684 687 I HA 0.200 4.206 4.170 -0.272 0.000 0.304 687 I C 0.635 176.879 176.117 0.212 0.000 1.278 687 I CA -0.119 61.259 61.300 0.131 0.000 1.272 687 I CB -0.740 37.338 38.000 0.130 0.000 1.029 687 I HN 0.209 nan 8.210 nan 0.000 0.458 688 T N -1.397 113.269 114.554 0.188 0.000 2.907 688 T HA 0.433 4.619 4.350 -0.272 0.000 0.284 688 T C -1.573 173.298 174.700 0.285 0.000 1.004 688 T CA -1.899 60.324 62.100 0.206 0.000 1.063 688 T CB 1.473 70.411 68.868 0.117 0.000 0.992 688 T HN -0.080 nan 8.240 nan 0.000 0.483 689 P HA -0.038 nan 4.420 nan 0.000 0.223 689 P C 1.783 179.286 177.300 0.339 0.000 1.151 689 P CA 0.680 63.968 63.100 0.312 0.000 0.787 689 P CB -0.354 31.472 31.700 0.210 0.000 0.788 690 V N -3.829 116.233 119.914 0.247 0.000 2.626 690 V HA -0.173 3.784 4.120 -0.272 0.000 0.252 690 V C 2.301 178.478 176.094 0.139 0.000 1.067 690 V CA 1.053 63.464 62.300 0.186 0.000 1.081 690 V CB -2.186 29.684 31.823 0.078 0.000 0.686 690 V HN -0.108 nan 8.190 nan 0.000 0.468 691 F N 1.747 121.683 119.950 -0.023 0.000 2.161 691 F HA -0.176 4.187 4.527 -0.273 0.000 0.300 691 F C 2.451 178.387 175.800 0.225 0.000 1.089 691 F CA 2.293 60.286 58.000 -0.012 0.000 1.282 691 F CB -0.198 38.688 39.000 -0.191 0.000 1.010 691 F HN 0.285 nan 8.300 nan 0.000 0.485 692 H N -1.216 118.190 119.070 0.560 0.000 2.539 692 H HA 0.100 4.493 4.556 -0.272 0.000 0.269 692 H C 0.296 175.872 175.328 0.414 0.000 0.980 692 H CA 0.156 56.496 56.048 0.486 0.000 1.152 692 H CB -0.061 29.958 29.762 0.429 0.000 1.407 692 H HN 0.248 nan 8.280 nan 0.000 0.564 693 Q N 2.124 122.203 119.800 0.466 0.000 2.331 693 Q HA 0.136 4.313 4.340 -0.272 0.000 0.257 693 Q C -0.574 175.652 176.000 0.377 0.000 0.957 693 Q CA -0.376 55.640 55.803 0.354 0.000 0.923 693 Q CB 0.703 29.615 28.738 0.289 0.000 1.212 693 Q HN 0.220 nan 8.270 nan 0.000 0.443 694 E N 3.558 123.928 120.200 0.283 0.000 2.413 694 E HA 0.175 4.362 4.350 -0.272 0.000 0.263 694 E C -0.531 176.198 176.600 0.214 0.000 1.015 694 E CA 0.452 56.980 56.400 0.213 0.000 0.916 694 E CB 0.710 30.515 29.700 0.174 0.000 0.947 694 E HN 0.603 nan 8.360 nan 0.000 0.440 695 M N 2.495 122.231 119.600 0.225 0.000 2.518 695 M HA 0.384 4.701 4.480 -0.272 0.000 0.300 695 M C -1.049 175.369 176.300 0.195 0.000 1.175 695 M CA -0.651 54.798 55.300 0.248 0.000 0.890 695 M CB 1.760 34.557 32.600 0.329 0.000 1.710 695 M HN 0.230 nan 8.290 nan 0.000 0.453 696 L N 1.842 123.198 121.223 0.223 0.000 2.307 696 L HA 0.514 4.690 4.340 -0.272 0.000 0.284 696 L C -0.390 176.590 176.870 0.183 0.000 1.023 696 L CA -0.402 54.575 54.840 0.228 0.000 0.810 696 L CB 1.494 43.744 42.059 0.318 0.000 1.231 696 L HN 0.709 nan 8.230 nan 0.000 0.423 697 N N 2.767 121.560 118.700 0.156 0.000 2.392 697 N HA 0.549 5.125 4.740 -0.272 0.000 0.283 697 N C -1.752 173.847 175.510 0.147 0.000 1.003 697 N CA -0.426 52.646 53.050 0.035 0.000 0.892 697 N CB 1.317 39.825 38.487 0.036 0.000 1.193 697 N HN 0.493 nan 8.380 nan 0.000 0.487 698 Y N 0.046 120.363 120.300 0.028 0.000 2.624 698 Y HA 0.468 4.855 4.550 -0.272 0.000 0.334 698 Y C -1.349 174.558 175.900 0.011 0.000 1.155 698 Y CA -1.359 56.755 58.100 0.025 0.000 1.046 698 Y CB 0.784 39.273 38.460 0.047 0.000 1.316 698 Y HN 0.199 nan 8.280 nan 0.000 0.457 699 R N 2.846 123.447 120.500 0.169 0.000 2.229 699 R HA 0.641 4.817 4.340 -0.272 0.000 0.332 699 R C -1.329 175.038 176.300 0.112 0.000 0.989 699 R CA -0.634 55.510 56.100 0.072 0.000 0.842 699 R CB 1.380 31.710 30.300 0.050 0.000 1.119 699 R HN 0.702 nan 8.270 nan 0.000 0.456 700 L N 1.520 122.782 121.223 0.064 0.000 2.322 700 L HA 0.558 4.734 4.340 -0.272 0.000 0.269 700 L C 0.595 177.480 176.870 0.025 0.000 1.012 700 L CA -0.903 53.977 54.840 0.067 0.000 0.815 700 L CB 2.136 44.234 42.059 0.064 0.000 1.295 700 L HN 0.649 nan 8.230 nan 0.000 0.438 701 T N -1.639 112.937 114.554 0.037 0.000 2.912 701 T HA 0.609 4.796 4.350 -0.272 0.000 0.288 701 T C -2.715 172.028 174.700 0.071 0.000 1.030 701 T CA -2.274 59.842 62.100 0.026 0.000 1.020 701 T CB 1.677 70.565 68.868 0.032 0.000 1.056 701 T HN 0.189 nan 8.240 nan 0.000 0.480 702 P HA 0.296 nan 4.420 nan 0.000 0.268 702 P C -0.590 176.630 177.300 -0.133 0.000 1.208 702 P CA -0.161 62.907 63.100 -0.053 0.000 0.777 702 P CB 0.441 32.101 31.700 -0.066 0.000 0.875 703 S N 0.644 116.220 115.700 -0.208 0.000 2.564 703 S HA 0.654 4.960 4.470 -0.272 0.000 0.274 703 S C -1.179 173.220 174.600 -0.334 0.000 1.124 703 S CA -0.840 57.237 58.200 -0.206 0.000 0.869 703 S CB 0.791 63.947 63.200 -0.072 0.000 1.105 703 S HN 0.128 nan 8.310 nan 0.000 0.472 704 F N 1.476 121.409 119.950 -0.028 0.000 2.410 704 F HA 0.494 4.857 4.527 -0.274 0.000 0.349 704 F C 0.879 176.687 175.800 0.012 0.000 1.117 704 F CA -0.315 57.681 58.000 -0.007 0.000 1.104 704 F CB 1.267 40.240 39.000 -0.045 0.000 1.122 704 F HN 0.519 nan 8.300 nan 0.000 0.483 705 E N 2.655 122.979 120.200 0.207 0.000 2.238 705 E HA 0.129 4.315 4.350 -0.272 0.000 0.267 705 E C -1.417 175.284 176.600 0.167 0.000 0.887 705 E CA -1.058 55.428 56.400 0.143 0.000 0.769 705 E CB 2.594 32.343 29.700 0.082 0.000 1.187 705 E HN 0.577 nan 8.360 nan 0.000 0.416 706 Y N 2.747 123.069 120.300 0.037 0.000 2.497 706 Y HA -0.030 4.358 4.550 -0.270 0.000 0.334 706 Y C 0.069 175.970 175.900 0.001 0.000 1.199 706 Y CA 0.354 58.467 58.100 0.022 0.000 1.425 706 Y CB 0.657 39.121 38.460 0.007 0.000 1.291 706 Y HN 0.390 nan 8.280 nan 0.000 0.562 707 Q N 7.029 126.436 119.800 -0.656 0.000 2.413 707 Q HA 0.625 4.802 4.340 -0.272 0.000 0.276 707 Q C -3.028 172.488 176.000 -0.807 0.000 1.099 707 Q CA -2.526 52.976 55.803 -0.501 0.000 0.814 707 Q CB 2.492 31.072 28.738 -0.263 0.000 1.379 707 Q HN 0.387 nan 8.270 nan 0.000 0.436 708 P HA 0.068 nan 4.420 nan 0.000 0.277 708 P C -0.756 176.220 177.300 -0.540 0.000 1.240 708 P CA -0.209 62.655 63.100 -0.393 0.000 0.798 708 P CB 0.556 32.140 31.700 -0.194 0.000 0.979 709 D N 3.542 123.539 120.400 -0.671 0.000 2.586 709 D HA -0.050 4.426 4.640 -0.272 0.000 0.234 709 D C -1.122 174.533 176.300 -1.074 0.000 1.132 709 D CA -0.421 52.901 54.000 -1.130 0.000 0.860 709 D CB 0.094 39.736 40.800 -1.929 0.000 1.159 709 D HN 0.318 nan 8.370 nan 0.000 0.490 710 P HA -0.102 nan 4.420 nan 0.000 0.226 710 P C 1.314 178.127 177.300 -0.811 0.000 1.153 710 P CA 0.739 63.288 63.100 -0.918 0.000 0.777 710 P CB -0.117 30.816 31.700 -1.279 0.000 0.794 711 W N 0.463 121.324 121.300 -0.731 0.000 2.699 711 W HA 0.076 4.570 4.660 -0.277 0.000 0.249 711 W C 1.287 177.787 176.519 -0.032 0.000 1.280 711 W CA 0.222 57.389 57.345 -0.297 0.000 1.345 711 W CB -1.960 27.491 29.460 -0.016 0.000 1.128 711 W HN -0.176 nan 8.180 nan 0.000 0.642 712 N N 0.867 119.464 118.700 -0.172 0.000 2.220 712 N HA -0.098 4.479 4.740 -0.272 0.000 0.182 712 N C 1.552 177.040 175.510 -0.037 0.000 1.023 712 N CA 2.283 55.301 53.050 -0.055 0.000 0.856 712 N CB -1.043 37.356 38.487 -0.146 0.000 0.997 712 N HN 0.167 nan 8.380 nan 0.000 0.429 713 T N 0.284 114.764 114.554 -0.122 0.000 2.708 713 T HA -0.141 4.046 4.350 -0.272 0.000 0.266 713 T C 0.831 175.532 174.700 0.002 0.000 1.037 713 T CA 1.045 63.101 62.100 -0.074 0.000 1.146 713 T CB -0.483 68.311 68.868 -0.124 0.000 0.865 713 T HN 0.299 nan 8.240 nan 0.000 0.435 714 H N 1.623 120.634 119.070 -0.098 0.000 2.790 714 H HA 0.343 4.738 4.556 -0.269 0.000 0.358 714 H C -0.414 174.898 175.328 -0.027 0.000 1.103 714 H CA -0.502 55.498 56.048 -0.080 0.000 1.426 714 H CB 0.408 30.128 29.762 -0.069 0.000 1.424 714 H HN 0.068 nan 8.280 nan 0.000 0.599 715 V N 2.704 122.249 119.914 -0.615 0.000 2.409 715 V HA 0.346 4.303 4.120 -0.272 0.000 0.291 715 V C -0.393 175.383 176.094 -0.530 0.000 1.020 715 V CA -1.131 60.961 62.300 -0.348 0.000 0.848 715 V CB 0.487 32.202 31.823 -0.180 0.000 0.990 715 V HN 0.651 nan 8.190 nan 0.000 0.430 716 W N 0.000 121.222 121.300 -0.130 0.000 2.388 716 W HA 0.000 4.489 4.660 -0.285 0.000 0.303 716 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 716 W CB 0.000 29.506 29.460 0.077 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535