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 3jt3_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.677 176.300 0.628 0.000 0.893 299 R CA 0.000 56.288 56.100 0.314 0.000 0.921 299 R CB 0.000 30.395 30.300 0.159 0.000 0.687 300 F N 2.839 122.865 119.950 0.127 0.000 2.410 300 F HA 0.547 4.580 4.527 -0.824 0.000 0.349 300 F C -0.116 175.751 175.800 0.111 0.000 1.117 300 F CA -1.001 57.092 58.000 0.154 0.000 1.104 300 F CB 1.142 40.184 39.000 0.070 0.000 1.122 300 F HN 0.029 nan 8.300 nan 0.000 0.483 301 L N 4.310 125.685 121.223 0.253 0.000 2.334 301 L HA 0.505 4.350 4.340 -0.824 0.000 0.273 301 L C -0.029 176.894 176.870 0.088 0.000 1.013 301 L CA -0.977 53.913 54.840 0.084 0.000 0.816 301 L CB 1.679 43.672 42.059 -0.109 0.000 1.278 301 L HN 0.385 nan 8.230 nan 0.000 0.431 302 K N 2.370 122.799 120.400 0.048 0.000 2.138 302 K HA 0.630 4.455 4.320 -0.824 0.000 0.263 302 K C -0.892 175.702 176.600 -0.010 0.000 0.965 302 K CA -0.608 55.686 56.287 0.012 0.000 0.868 302 K CB 2.609 35.105 32.500 -0.007 0.000 1.083 302 K HN 0.419 nan 8.250 nan 0.000 0.443 303 V N -0.923 118.951 119.914 -0.066 0.000 2.656 303 V HA 0.573 4.199 4.120 -0.824 0.000 0.307 303 V C -0.583 175.431 176.094 -0.134 0.000 1.051 303 V CA -1.019 61.242 62.300 -0.064 0.000 0.893 303 V CB 1.765 33.557 31.823 -0.051 0.000 0.999 303 V HN 0.755 nan 8.190 nan 0.000 0.426 304 K N 3.399 123.726 120.400 -0.122 0.000 2.259 304 K HA 0.463 4.288 4.320 -0.824 0.000 0.252 304 K C -0.794 175.680 176.600 -0.210 0.000 0.936 304 K CA -0.684 55.438 56.287 -0.275 0.000 0.810 304 K CB 1.827 33.999 32.500 -0.546 0.000 1.143 304 K HN 0.904 nan 8.250 nan 0.000 0.427 305 N N 3.747 122.333 118.700 -0.189 0.000 2.422 305 N HA 0.092 4.337 4.740 -0.824 0.000 0.266 305 N C -0.318 175.140 175.510 -0.088 0.000 1.007 305 N CA -0.243 52.798 53.050 -0.016 0.000 0.941 305 N CB 0.528 39.031 38.487 0.027 0.000 1.115 305 N HN 0.692 nan 8.380 nan 0.000 0.492 306 W N 1.845 123.219 121.300 0.125 0.000 3.003 306 W HA 0.196 4.361 4.660 -0.824 0.000 0.257 306 W C 2.055 178.628 176.519 0.089 0.000 1.308 306 W CA -0.222 57.190 57.345 0.111 0.000 1.529 306 W CB 0.436 29.983 29.460 0.146 0.000 1.115 306 W HN 0.637 nan 8.180 nan 0.000 0.659 307 E N -0.119 120.231 120.200 0.251 0.000 2.190 307 E HA -0.119 3.737 4.350 -0.824 0.000 0.191 307 E C 1.802 178.421 176.600 0.031 0.000 0.978 307 E CA 1.714 58.147 56.400 0.054 0.000 0.839 307 E CB 0.202 29.828 29.700 -0.123 0.000 0.787 307 E HN 0.261 nan 8.360 nan 0.000 0.473 308 T N -3.290 111.281 114.554 0.029 0.000 2.975 308 T HA 0.110 3.965 4.350 -0.824 0.000 0.257 308 T C 0.503 175.180 174.700 -0.039 0.000 1.003 308 T CA 0.414 62.511 62.100 -0.004 0.000 0.932 308 T CB 0.440 69.308 68.868 -0.001 0.000 1.087 308 T HN -0.033 nan 8.240 nan 0.000 0.512 309 D N 0.127 120.480 120.400 -0.079 0.000 2.946 309 D HA -0.129 4.016 4.640 -0.824 0.000 0.202 309 D C 0.011 176.217 176.300 -0.156 0.000 1.068 309 D CA 0.700 54.607 54.000 -0.154 0.000 1.011 309 D CB -1.856 38.878 40.800 -0.110 0.000 1.105 309 D HN 0.478 nan 8.370 nan 0.000 0.425 310 V N 1.038 120.883 119.914 -0.115 0.000 2.617 310 V HA 0.084 3.710 4.120 -0.824 0.000 0.304 310 V C 0.946 176.942 176.094 -0.164 0.000 1.040 310 V CA 0.189 62.419 62.300 -0.116 0.000 1.149 310 V CB 1.359 33.130 31.823 -0.086 0.000 0.914 310 V HN -0.008 nan 8.190 nan 0.000 0.487 311 V N 6.938 126.757 119.914 -0.158 0.000 2.448 311 V HA 0.500 4.126 4.120 -0.824 0.000 0.295 311 V C -0.133 175.858 176.094 -0.172 0.000 1.025 311 V CA -0.523 61.673 62.300 -0.174 0.000 0.859 311 V CB 1.495 33.229 31.823 -0.148 0.000 0.988 311 V HN 0.617 nan 8.190 nan 0.000 0.431 312 L N 3.509 124.583 121.223 -0.248 0.000 2.334 312 L HA 0.649 4.495 4.340 -0.824 0.000 0.276 312 L C 0.085 176.848 176.870 -0.179 0.000 1.014 312 L CA -0.428 54.217 54.840 -0.325 0.000 0.815 312 L CB 2.326 43.867 42.059 -0.863 0.000 1.268 312 L HN 0.548 nan 8.230 nan 0.000 0.428 313 T N 0.336 114.893 114.554 0.005 0.000 2.743 313 T HA 0.165 4.021 4.350 -0.824 0.000 0.292 313 T C -0.525 174.342 174.700 0.278 0.000 0.972 313 T CA -0.441 61.730 62.100 0.118 0.000 0.967 313 T CB 1.098 70.029 68.868 0.105 0.000 0.926 313 T HN 0.413 nan 8.240 nan 0.000 0.459 314 D N 2.569 123.155 120.400 0.310 0.000 2.280 314 D HA 0.190 4.336 4.640 -0.824 0.000 0.243 314 D C 0.787 177.139 176.300 0.086 0.000 1.129 314 D CA -0.224 53.957 54.000 0.302 0.000 0.848 314 D CB 1.359 42.395 40.800 0.392 0.000 1.107 314 D HN 0.637 nan 8.370 nan 0.000 0.471 315 T N 0.950 115.402 114.554 -0.170 0.000 3.004 315 T HA -0.009 3.846 4.350 -0.824 0.000 0.266 315 T C 1.650 176.080 174.700 -0.450 0.000 0.986 315 T CA -0.316 61.493 62.100 -0.484 0.000 0.902 315 T CB 0.155 68.558 68.868 -0.775 0.000 1.118 315 T HN 0.237 nan 8.240 nan 0.000 0.522 316 L N 2.893 123.949 121.223 -0.279 0.000 2.291 316 L HA 0.040 3.886 4.340 -0.824 0.000 0.214 316 L C 2.483 179.114 176.870 -0.399 0.000 1.120 316 L CA 1.587 56.280 54.840 -0.246 0.000 0.799 316 L CB -0.828 41.170 42.059 -0.101 0.000 0.925 316 L HN 0.561 nan 8.230 nan 0.000 0.446 317 H N -1.101 117.568 119.070 -0.668 0.000 2.491 317 H HA -0.104 3.958 4.556 -0.824 0.000 0.290 317 H C 1.748 176.764 175.328 -0.521 0.000 1.050 317 H CA 1.345 56.704 56.048 -1.149 0.000 1.309 317 H CB -0.651 28.459 29.762 -1.087 0.000 1.392 317 H HN 0.429 nan 8.280 nan 0.000 0.554 318 L N 0.373 121.028 121.223 -0.947 0.000 2.622 318 L HA -0.003 3.842 4.340 -0.824 0.000 0.233 318 L C 1.566 178.265 176.870 -0.286 0.000 1.156 318 L CA 0.758 55.272 54.840 -0.544 0.000 0.866 318 L CB -0.051 41.714 42.059 -0.491 0.000 0.980 318 L HN 0.093 nan 8.230 nan 0.000 0.448 319 K N -0.757 119.487 120.400 -0.260 0.000 2.437 319 K HA 0.118 3.943 4.320 -0.824 0.000 0.205 319 K C 0.651 177.204 176.600 -0.078 0.000 1.026 319 K CA -0.191 56.016 56.287 -0.133 0.000 1.153 319 K CB 0.640 33.078 32.500 -0.105 0.000 0.863 319 K HN 0.001 nan 8.250 nan 0.000 0.502 320 S N -0.272 115.364 115.700 -0.106 0.000 2.564 320 S HA 0.030 4.005 4.470 -0.824 0.000 0.278 320 S C 1.012 175.618 174.600 0.011 0.000 1.333 320 S CA 0.043 58.240 58.200 -0.004 0.000 1.048 320 S CB 1.104 64.302 63.200 -0.002 0.000 0.900 320 S HN 0.273 nan 8.310 nan 0.000 0.505 321 T N 4.371 118.948 114.554 0.039 0.000 3.205 321 T HA 0.331 4.187 4.350 -0.824 0.000 0.238 321 T C 0.698 175.418 174.700 0.033 0.000 0.974 321 T CA -0.028 62.089 62.100 0.028 0.000 1.246 321 T CB -0.516 68.367 68.868 0.025 0.000 1.007 321 T HN 0.576 nan 8.240 nan 0.000 0.414 322 L N 1.864 123.110 121.223 0.038 0.000 2.461 322 L HA 0.322 4.168 4.340 -0.824 0.000 0.259 322 L C 0.398 177.294 176.870 0.045 0.000 1.248 322 L CA -0.050 54.811 54.840 0.034 0.000 0.823 322 L CB 0.109 42.183 42.059 0.025 0.000 1.111 322 L HN 0.353 nan 8.230 nan 0.000 0.516 323 E N -1.179 119.044 120.200 0.038 0.000 2.222 323 E HA 0.180 4.035 4.350 -0.824 0.000 0.272 323 E C 0.298 176.925 176.600 0.046 0.000 0.982 323 E CA -0.091 56.334 56.400 0.043 0.000 0.842 323 E CB 1.553 31.274 29.700 0.036 0.000 1.144 323 E HN 0.681 nan 8.360 nan 0.000 0.397 324 T N -1.309 113.276 114.554 0.052 0.000 3.037 324 T HA 0.258 4.114 4.350 -0.824 0.000 0.251 324 T C 1.394 176.123 174.700 0.048 0.000 1.079 324 T CA 0.350 62.482 62.100 0.053 0.000 1.067 324 T CB 0.323 69.230 68.868 0.065 0.000 0.948 324 T HN 0.738 nan 8.240 nan 0.000 0.496 325 G N 0.548 109.375 108.800 0.046 0.000 2.284 325 G HA2 -0.260 3.206 3.960 -0.824 0.000 0.230 325 G HA3 -0.260 3.206 3.960 -0.824 0.000 0.230 325 G C 0.370 175.298 174.900 0.046 0.000 1.021 325 G CA -0.180 44.947 45.100 0.046 0.000 0.619 325 G HN 0.736 nan 8.290 nan 0.000 0.510 326 C N 1.515 120.842 119.300 0.046 0.000 2.500 326 C HA 0.848 4.813 4.460 -0.824 0.000 0.367 326 C C 1.116 176.130 174.990 0.040 0.000 1.283 326 C CA 0.678 59.721 59.018 0.042 0.000 2.456 326 C CB 0.947 28.710 27.740 0.038 0.000 2.457 326 C HN 1.065 nan 8.230 nan 0.000 0.632 327 T N -1.501 113.076 114.554 0.038 0.000 2.804 327 T HA 0.372 4.227 4.350 -0.824 0.000 0.290 327 T C 0.366 175.058 174.700 -0.014 0.000 1.099 327 T CA -0.460 61.660 62.100 0.033 0.000 1.011 327 T CB 0.955 69.870 68.868 0.078 0.000 1.291 327 T HN 0.533 nan 8.240 nan 0.000 0.523 328 E N -0.193 119.958 120.200 -0.082 0.000 2.265 328 E HA -0.081 3.774 4.350 -0.824 0.000 0.196 328 E C 1.550 177.969 176.600 -0.301 0.000 0.996 328 E CA 1.352 57.619 56.400 -0.222 0.000 0.832 328 E CB -0.189 29.303 29.700 -0.347 0.000 0.756 328 E HN 0.571 nan 8.360 nan 0.000 0.491 329 H N -1.360 117.715 119.070 0.009 0.000 2.595 329 H HA 0.373 4.435 4.556 -0.824 0.000 0.265 329 H C 0.179 175.512 175.328 0.007 0.000 0.953 329 H CA 0.233 56.286 56.048 0.008 0.000 1.197 329 H CB 0.950 30.717 29.762 0.008 0.000 1.438 329 H HN 0.103 nan 8.280 nan 0.000 0.531 330 I N 0.303 120.933 120.570 0.101 0.000 2.722 330 I HA 0.179 3.854 4.170 -0.824 0.000 0.292 330 I C -1.242 174.900 176.117 0.042 0.000 1.267 330 I CA -0.666 60.674 61.300 0.067 0.000 1.036 330 I CB 2.133 40.175 38.000 0.069 0.000 1.281 330 I HN -0.010 nan 8.210 nan 0.000 0.423 331 C N 7.582 126.901 119.300 0.031 0.000 2.295 331 C HA 0.550 4.516 4.460 -0.824 0.000 0.331 331 C C 0.833 175.844 174.990 0.035 0.000 1.280 331 C CA -0.466 58.568 59.018 0.026 0.000 1.746 331 C CB 0.476 28.222 27.740 0.011 0.000 2.328 331 C HN 0.864 nan 8.230 nan 0.000 0.521 332 M N 4.589 124.215 119.600 0.044 0.000 2.484 332 M HA 0.187 4.173 4.480 -0.824 0.000 0.307 332 M C 1.953 178.293 176.300 0.067 0.000 1.149 332 M CA 0.151 55.483 55.300 0.054 0.000 0.972 332 M CB 0.061 32.693 32.600 0.053 0.000 1.400 332 M HN 1.009 nan 8.290 nan 0.000 0.508 333 G N 1.442 110.281 108.800 0.064 0.000 2.657 333 G HA2 -0.283 3.183 3.960 -0.824 0.000 0.224 333 G HA3 -0.283 3.183 3.960 -0.824 0.000 0.224 333 G C 1.443 176.421 174.900 0.129 0.000 1.086 333 G CA 1.821 46.973 45.100 0.087 0.000 0.730 333 G HN 0.587 nan 8.290 nan 0.000 0.602 334 S N -0.867 114.904 115.700 0.118 0.000 2.603 334 S HA 0.373 4.348 4.470 -0.824 0.000 0.232 334 S C 0.718 175.406 174.600 0.147 0.000 1.016 334 S CA -0.661 57.628 58.200 0.147 0.000 0.976 334 S CB 0.292 63.558 63.200 0.110 0.000 0.921 334 S HN 0.081 nan 8.310 nan 0.000 0.516 335 I N 2.966 123.609 120.570 0.122 0.000 2.618 335 I HA 0.101 3.777 4.170 -0.824 0.000 0.284 335 I C 1.775 177.984 176.117 0.153 0.000 1.146 335 I CA 0.176 61.543 61.300 0.113 0.000 1.425 335 I CB 0.231 38.280 38.000 0.083 0.000 1.383 335 I HN 0.317 nan 8.210 nan 0.000 0.562 336 M N 5.949 125.644 119.600 0.158 0.000 2.117 336 M HA -0.065 3.921 4.480 -0.824 0.000 0.262 336 M C 0.473 176.846 176.300 0.120 0.000 1.065 336 M CA 1.760 57.180 55.300 0.200 0.000 1.114 336 M CB -0.178 32.516 32.600 0.157 0.000 1.361 336 M HN 0.436 nan 8.290 nan 0.000 0.408 337 L N 0.820 122.081 121.223 0.063 0.000 2.457 337 L HA 0.383 4.229 4.340 -0.824 0.000 0.252 337 L C -2.215 174.697 176.870 0.069 0.000 1.132 337 L CA -1.651 53.230 54.840 0.067 0.000 0.938 337 L CB -0.071 41.977 42.059 -0.019 0.000 1.246 337 L HN -0.002 nan 8.230 nan 0.000 0.476 351 K N 0.849 121.270 120.400 0.033 0.000 2.127 351 K HA -0.184 3.642 4.320 -0.824 0.000 0.208 351 K C 0.849 177.486 176.600 0.061 0.000 1.047 351 K CA 1.996 58.308 56.287 0.041 0.000 0.927 351 K CB -0.014 32.496 32.500 0.017 0.000 0.716 351 K HN 0.479 nan 8.250 nan 0.000 0.450 352 D N 0.337 120.767 120.400 0.051 0.000 2.162 352 D HA -0.085 4.061 4.640 -0.824 0.000 0.205 352 D C 1.995 178.337 176.300 0.070 0.000 0.964 352 D CA 0.875 54.912 54.000 0.061 0.000 0.847 352 D CB -0.129 40.694 40.800 0.040 0.000 0.988 352 D HN 0.228 nan 8.370 nan 0.000 0.480 353 Q N -0.023 119.809 119.800 0.053 0.000 2.061 353 Q HA -0.125 3.720 4.340 -0.824 0.000 0.204 353 Q C 2.045 178.082 176.000 0.061 0.000 0.984 353 Q CA 0.797 56.627 55.803 0.047 0.000 0.846 353 Q CB -0.179 28.579 28.738 0.034 0.000 0.902 353 Q HN 0.186 nan 8.270 nan 0.000 0.421 354 L N -0.004 121.269 121.223 0.083 0.000 2.056 354 L HA -0.119 3.727 4.340 -0.824 0.000 0.207 354 L C 2.025 178.968 176.870 0.122 0.000 1.078 354 L CA 1.530 56.435 54.840 0.110 0.000 0.749 354 L CB -0.567 41.575 42.059 0.138 0.000 0.901 354 L HN 0.132 nan 8.230 nan 0.000 0.433 355 F N 0.949 120.887 119.950 -0.021 0.000 2.171 355 F HA -0.035 3.997 4.527 -0.825 0.000 0.300 355 F C -0.580 175.202 175.800 -0.030 0.000 1.090 355 F CA 0.770 58.736 58.000 -0.057 0.000 1.293 355 F CB -1.686 37.276 39.000 -0.064 0.000 1.013 355 F HN 0.158 nan 8.300 nan 0.000 0.486 356 P HA -0.208 nan 4.420 nan 0.000 0.214 356 P C 2.204 179.402 177.300 -0.170 0.000 1.163 356 P CA 1.943 64.935 63.100 -0.181 0.000 0.889 356 P CB -0.181 31.493 31.700 -0.043 0.000 0.790 357 L N -1.076 120.107 121.223 -0.066 0.000 2.043 357 L HA -0.246 3.599 4.340 -0.824 0.000 0.212 357 L C 2.538 179.418 176.870 0.016 0.000 1.075 357 L CA 1.891 56.729 54.840 -0.002 0.000 0.752 357 L CB -1.372 40.708 42.059 0.035 0.000 0.891 357 L HN -0.036 nan 8.230 nan 0.000 0.432 358 A N 0.276 123.060 122.820 -0.061 0.000 1.858 358 A HA -0.272 3.553 4.320 -0.824 0.000 0.216 358 A C 2.404 179.916 177.584 -0.120 0.000 1.190 358 A CA 2.110 54.107 52.037 -0.066 0.000 0.617 358 A CB -0.533 18.268 19.000 -0.331 0.000 0.827 358 A HN 0.364 nan 8.150 nan 0.000 0.443 359 K N -0.220 119.913 120.400 -0.445 0.000 2.103 359 K HA -0.224 3.602 4.320 -0.824 0.000 0.207 359 K C 2.105 178.634 176.600 -0.117 0.000 1.048 359 K CA 1.801 57.850 56.287 -0.397 0.000 0.930 359 K CB -0.162 31.943 32.500 -0.659 0.000 0.716 359 K HN 0.623 nan 8.250 nan 0.000 0.444 360 E N -0.196 119.967 120.200 -0.061 0.000 2.072 360 E HA -0.191 3.664 4.350 -0.824 0.000 0.190 360 E C 1.919 178.587 176.600 0.113 0.000 0.982 360 E CA 0.924 57.341 56.400 0.029 0.000 0.803 360 E CB -0.217 29.501 29.700 0.029 0.000 0.755 360 E HN 0.384 nan 8.360 nan 0.000 0.453 361 F N 1.765 121.729 119.950 0.024 0.000 2.102 361 F HA -0.154 3.880 4.527 -0.823 0.000 0.298 361 F C 2.028 177.887 175.800 0.099 0.000 1.105 361 F CA 1.393 59.440 58.000 0.079 0.000 1.239 361 F CB -0.327 38.734 39.000 0.102 0.000 0.991 361 F HN -0.016 nan 8.300 nan 0.000 0.474 362 L N -0.100 121.076 121.223 -0.077 0.000 2.093 362 L HA -0.187 3.659 4.340 -0.824 0.000 0.208 362 L C 2.171 179.040 176.870 -0.002 0.000 1.085 362 L CA 1.191 55.993 54.840 -0.063 0.000 0.755 362 L CB -0.897 41.254 42.059 0.153 0.000 0.904 362 L HN 0.079 nan 8.230 nan 0.000 0.435 363 D N 0.172 120.586 120.400 0.024 0.000 2.097 363 D HA -0.222 3.923 4.640 -0.824 0.000 0.195 363 D C 2.286 178.590 176.300 0.007 0.000 0.989 363 D CA 1.612 55.631 54.000 0.031 0.000 0.827 363 D CB -0.211 40.704 40.800 0.191 0.000 0.966 363 D HN 0.558 nan 8.370 nan 0.000 0.456 364 Q N -0.389 119.382 119.800 -0.048 0.000 2.079 364 Q HA -0.201 3.645 4.340 -0.824 0.000 0.200 364 Q C 2.282 178.097 176.000 -0.308 0.000 0.974 364 Q CA 0.962 56.714 55.803 -0.085 0.000 0.840 364 Q CB -0.829 27.908 28.738 -0.002 0.000 0.898 364 Q HN 0.345 nan 8.270 nan 0.000 0.430 365 Y N 0.896 120.752 120.300 -0.741 0.000 2.114 365 Y HA -0.300 3.756 4.550 -0.823 0.000 0.282 365 Y C 1.641 177.072 175.900 -0.782 0.000 1.165 365 Y CA 1.741 59.124 58.100 -1.194 0.000 1.148 365 Y CB -0.511 37.123 38.460 -1.376 0.000 0.972 365 Y HN 0.102 nan 8.280 nan 0.000 0.504 366 Y N -0.885 118.999 120.300 -0.692 0.000 2.373 366 Y HA -0.153 3.903 4.550 -0.824 0.000 0.293 366 Y C 3.026 178.658 175.900 -0.448 0.000 1.129 366 Y CA 1.550 59.237 58.100 -0.689 0.000 1.226 366 Y CB -0.564 37.381 38.460 -0.857 0.000 1.000 366 Y HN 0.243 nan 8.280 nan 0.000 0.549 367 S N -0.559 115.059 115.700 -0.137 0.000 2.387 367 S HA -0.185 3.791 4.470 -0.824 0.000 0.226 367 S C 2.369 176.882 174.600 -0.145 0.000 1.026 367 S CA 1.372 59.563 58.200 -0.015 0.000 0.972 367 S CB -0.652 62.570 63.200 0.037 0.000 0.814 367 S HN 0.569 nan 8.310 nan 0.000 0.477 368 S N 2.372 117.924 115.700 -0.247 0.000 2.383 368 S HA -0.102 3.874 4.470 -0.824 0.000 0.229 368 S C 1.787 176.248 174.600 -0.232 0.000 1.030 368 S CA 1.224 59.312 58.200 -0.186 0.000 1.002 368 S CB -1.102 62.022 63.200 -0.126 0.000 0.829 368 S HN 0.836 nan 8.310 nan 0.000 0.467 369 I N -2.089 118.226 120.570 -0.424 0.000 3.749 369 I HA 0.349 4.025 4.170 -0.824 0.000 0.314 369 I C 0.067 176.069 176.117 -0.191 0.000 1.267 369 I CA -0.292 60.801 61.300 -0.345 0.000 1.169 369 I CB -0.596 37.070 38.000 -0.557 0.000 1.009 369 I HN 0.050 nan 8.210 nan 0.000 0.444 370 K N 1.592 121.911 120.400 -0.134 0.000 3.125 370 K HA -0.186 3.639 4.320 -0.824 0.000 0.268 370 K C 0.185 176.776 176.600 -0.015 0.000 1.078 370 K CA 0.625 56.879 56.287 -0.055 0.000 0.775 370 K CB -1.480 30.995 32.500 -0.043 0.000 1.253 370 K HN 0.568 nan 8.250 nan 0.000 0.486 371 R N 0.043 120.543 120.500 0.000 0.000 2.642 371 R HA 0.182 4.027 4.340 -0.824 0.000 0.435 371 R C -0.319 176.035 176.300 0.089 0.000 1.046 371 R CA -0.450 55.692 56.100 0.070 0.000 1.103 371 R CB 0.339 30.712 30.300 0.122 0.000 1.425 371 R HN 0.184 nan 8.270 nan 0.000 0.586 372 F N 0.699 120.611 119.950 -0.064 0.000 2.602 372 F HA 0.164 4.197 4.527 -0.824 0.000 0.385 372 F C 1.523 177.383 175.800 0.100 0.000 1.063 372 F CA 1.999 59.955 58.000 -0.073 0.000 1.233 372 F CB 0.682 39.635 39.000 -0.079 0.000 1.067 372 F HN 0.441 nan 8.300 nan 0.000 0.564 373 G N 3.051 111.810 108.800 -0.069 0.000 2.245 373 G HA2 -0.336 3.129 3.960 -0.824 0.000 0.264 373 G HA3 -0.336 3.129 3.960 -0.824 0.000 0.264 373 G C 0.472 175.345 174.900 -0.045 0.000 0.985 373 G CA 0.405 45.466 45.100 -0.066 0.000 0.625 373 G HN 1.199 nan 8.290 nan 0.000 0.536 374 S N -0.253 115.451 115.700 0.005 0.000 2.592 374 S HA 0.396 4.372 4.470 -0.824 0.000 0.256 374 S C 1.332 175.885 174.600 -0.079 0.000 1.369 374 S CA 0.931 59.122 58.200 -0.015 0.000 0.984 374 S CB 1.207 64.422 63.200 0.025 0.000 0.919 374 S HN 0.509 nan 8.310 nan 0.000 0.576 375 K N 0.994 121.357 120.400 -0.060 0.000 2.057 375 K HA -0.023 3.803 4.320 -0.824 0.000 0.207 375 K C 2.328 178.868 176.600 -0.099 0.000 1.049 375 K CA 1.445 57.684 56.287 -0.081 0.000 0.931 375 K CB -1.112 31.360 32.500 -0.047 0.000 0.714 375 K HN 0.735 nan 8.250 nan 0.000 0.440 376 A N 0.445 123.233 122.820 -0.052 0.000 1.903 376 A HA -0.298 3.528 4.320 -0.824 0.000 0.219 376 A C 2.179 179.615 177.584 -0.247 0.000 1.191 376 A CA 2.144 54.166 52.037 -0.025 0.000 0.638 376 A CB -1.184 17.890 19.000 0.123 0.000 0.823 376 A HN 0.674 nan 8.150 nan 0.000 0.451 377 H N -1.228 117.449 119.070 -0.655 0.000 2.267 377 H HA -0.164 3.897 4.556 -0.824 0.000 0.297 377 H C 2.116 177.047 175.328 -0.662 0.000 1.080 377 H CA 1.790 57.093 56.048 -1.241 0.000 1.278 377 H CB -0.124 29.093 29.762 -0.908 0.000 1.365 377 H HN 0.352 nan 8.280 nan 0.000 0.489 378 M N 0.937 120.217 119.600 -0.533 0.000 2.108 378 M HA -0.162 3.824 4.480 -0.824 0.000 0.261 378 M C 1.747 177.885 176.300 -0.269 0.000 1.066 378 M CA 1.186 56.215 55.300 -0.451 0.000 1.107 378 M CB -0.871 31.546 32.600 -0.306 0.000 1.356 378 M HN 0.360 nan 8.290 nan 0.000 0.406 379 D N -0.104 120.179 120.400 -0.195 0.000 2.097 379 D HA -0.156 3.990 4.640 -0.824 0.000 0.195 379 D C 2.045 178.298 176.300 -0.078 0.000 0.989 379 D CA 1.296 55.230 54.000 -0.109 0.000 0.827 379 D CB -0.371 40.389 40.800 -0.068 0.000 0.966 379 D HN 0.289 nan 8.370 nan 0.000 0.456 380 R N 0.520 120.973 120.500 -0.079 0.000 2.105 380 R HA -0.121 3.724 4.340 -0.824 0.000 0.239 380 R C 2.127 178.428 176.300 0.002 0.000 1.135 380 R CA 0.911 57.014 56.100 0.005 0.000 0.967 380 R CB -0.706 29.649 30.300 0.092 0.000 0.861 380 R HN 0.107 nan 8.270 nan 0.000 0.442 381 L N 0.676 121.854 121.223 -0.075 0.000 2.056 381 L HA -0.073 3.772 4.340 -0.824 0.000 0.207 381 L C 2.217 179.111 176.870 0.039 0.000 1.078 381 L CA 1.977 56.813 54.840 -0.006 0.000 0.749 381 L CB -0.635 41.348 42.059 -0.127 0.000 0.901 381 L HN 0.267 nan 8.230 nan 0.000 0.433 382 E N 0.008 120.180 120.200 -0.046 0.000 2.038 382 E HA -0.297 3.558 4.350 -0.824 0.000 0.195 382 E C 2.154 178.716 176.600 -0.063 0.000 1.000 382 E CA 1.847 58.205 56.400 -0.070 0.000 0.803 382 E CB -0.236 29.417 29.700 -0.079 0.000 0.750 382 E HN 0.585 nan 8.360 nan 0.000 0.448 383 E N -0.579 119.603 120.200 -0.029 0.000 2.110 383 E HA -0.151 3.704 4.350 -0.824 0.000 0.193 383 E C 1.944 178.546 176.600 0.004 0.000 0.988 383 E CA 1.482 57.878 56.400 -0.007 0.000 0.804 383 E CB 0.048 29.761 29.700 0.021 0.000 0.745 383 E HN 0.195 nan 8.360 nan 0.000 0.458 384 V N 2.010 121.935 119.914 0.018 0.000 2.488 384 V HA -0.201 3.425 4.120 -0.824 0.000 0.246 384 V C 2.452 178.505 176.094 -0.069 0.000 1.046 384 V CA 1.685 63.981 62.300 -0.007 0.000 1.053 384 V CB -0.722 31.055 31.823 -0.077 0.000 0.679 384 V HN 0.434 nan 8.190 nan 0.000 0.458 385 N N 0.828 119.464 118.700 -0.107 0.000 2.120 385 N HA -0.204 4.041 4.740 -0.824 0.000 0.188 385 N C 1.864 177.185 175.510 -0.316 0.000 1.024 385 N CA 1.561 54.334 53.050 -0.461 0.000 0.852 385 N CB 0.002 38.069 38.487 -0.699 0.000 1.003 385 N HN 0.491 nan 8.380 nan 0.000 0.424 386 K N 0.607 120.898 120.400 -0.182 0.000 2.097 386 K HA -0.141 3.684 4.320 -0.824 0.000 0.205 386 K C 1.953 178.507 176.600 -0.077 0.000 1.050 386 K CA 1.112 57.325 56.287 -0.124 0.000 0.938 386 K CB -0.103 32.348 32.500 -0.082 0.000 0.718 386 K HN 0.337 nan 8.250 nan 0.000 0.442 387 E N 1.183 121.359 120.200 -0.040 0.000 2.150 387 E HA -0.155 3.701 4.350 -0.824 0.000 0.193 387 E C 1.855 178.468 176.600 0.022 0.000 0.985 387 E CA 0.822 57.231 56.400 0.015 0.000 0.814 387 E CB 0.056 29.801 29.700 0.076 0.000 0.752 387 E HN 0.249 nan 8.360 nan 0.000 0.466 388 I N 0.886 121.451 120.570 -0.008 0.000 2.286 388 I HA -0.172 3.504 4.170 -0.824 0.000 0.245 388 I C 2.484 178.584 176.117 -0.027 0.000 1.104 388 I CA 0.717 62.023 61.300 0.011 0.000 1.397 388 I CB -0.190 37.805 38.000 -0.008 0.000 1.072 388 I HN 0.108 nan 8.210 nan 0.000 0.417 389 E N 0.716 120.865 120.200 -0.084 0.000 2.204 389 E HA -0.180 3.676 4.350 -0.824 0.000 0.195 389 E C 2.211 178.782 176.600 -0.050 0.000 0.990 389 E CA 1.648 57.996 56.400 -0.087 0.000 0.821 389 E CB 0.045 29.666 29.700 -0.132 0.000 0.750 389 E HN 0.534 nan 8.360 nan 0.000 0.477 390 S N -1.658 114.022 115.700 -0.034 0.000 2.566 390 S HA -0.028 3.948 4.470 -0.824 0.000 0.234 390 S C 2.029 176.627 174.600 -0.005 0.000 1.075 390 S CA 0.879 59.067 58.200 -0.019 0.000 0.926 390 S CB -0.134 63.056 63.200 -0.017 0.000 0.811 390 S HN 0.200 nan 8.310 nan 0.000 0.518 391 T N -0.477 114.082 114.554 0.007 0.000 3.057 391 T HA 0.193 4.048 4.350 -0.824 0.000 0.254 391 T C 1.349 176.061 174.700 0.020 0.000 1.094 391 T CA 1.286 63.396 62.100 0.017 0.000 1.088 391 T CB -0.315 68.572 68.868 0.032 0.000 0.934 391 T HN 1.466 nan 8.240 nan 0.000 0.497 392 S N -0.943 114.773 115.700 0.026 0.000 2.929 392 S HA -0.201 3.774 4.470 -0.824 0.000 0.271 392 S C 0.289 174.924 174.600 0.058 0.000 1.295 392 S CA 1.494 59.713 58.200 0.031 0.000 1.277 392 S CB -2.733 60.474 63.200 0.012 0.000 1.557 392 S HN 1.183 nan 8.310 nan 0.000 0.666 393 T N -0.273 114.331 114.554 0.084 0.000 2.647 393 T HA 0.723 4.579 4.350 -0.824 0.000 0.295 393 T C -1.441 173.404 174.700 0.242 0.000 1.126 393 T CA 0.014 62.195 62.100 0.135 0.000 1.040 393 T CB 1.420 70.301 68.868 0.022 0.000 1.472 393 T HN 1.524 nan 8.240 nan 0.000 0.500 394 Y N -0.738 119.566 120.300 0.005 0.000 2.689 394 Y HA 0.781 4.838 4.550 -0.822 0.000 0.333 394 Y C -1.570 174.345 175.900 0.025 0.000 1.208 394 Y CA -1.262 56.854 58.100 0.026 0.000 1.055 394 Y CB 1.033 39.529 38.460 0.059 0.000 1.304 394 Y HN 0.439 nan 8.280 nan 0.000 0.455 395 Q N 2.320 122.112 119.800 -0.014 0.000 2.309 395 Q HA 0.492 4.338 4.340 -0.824 0.000 0.264 395 Q C -1.134 174.856 176.000 -0.017 0.000 1.008 395 Q CA -0.868 54.883 55.803 -0.086 0.000 0.853 395 Q CB 3.029 31.770 28.738 0.004 0.000 1.314 395 Q HN 0.787 nan 8.270 nan 0.000 0.448 396 L N 2.388 123.580 121.223 -0.052 0.000 2.331 396 L HA 0.239 4.085 4.340 -0.824 0.000 0.278 396 L C 0.702 177.590 176.870 0.030 0.000 1.106 396 L CA -0.668 54.192 54.840 0.033 0.000 0.824 396 L CB 0.376 42.441 42.059 0.010 0.000 1.142 396 L HN 0.207 nan 8.230 nan 0.000 0.443 397 K N 2.044 122.468 120.400 0.040 0.000 2.518 397 K HA -0.067 3.758 4.320 -0.824 0.000 0.276 397 K C 0.469 177.048 176.600 -0.035 0.000 0.974 397 K CA 0.007 56.295 56.287 0.001 0.000 0.986 397 K CB 0.565 33.056 32.500 -0.014 0.000 0.901 397 K HN 0.494 nan 8.250 nan 0.000 0.497 398 D N 1.037 121.420 120.400 -0.029 0.000 2.133 398 D HA -0.186 3.960 4.640 -0.824 0.000 0.192 398 D C 1.746 178.019 176.300 -0.045 0.000 1.001 398 D CA 2.425 56.401 54.000 -0.040 0.000 0.844 398 D CB -0.303 40.483 40.800 -0.024 0.000 0.944 398 D HN 0.761 nan 8.370 nan 0.000 0.447 399 T N -1.205 113.320 114.554 -0.047 0.000 2.803 399 T HA -0.159 3.697 4.350 -0.824 0.000 0.269 399 T C 1.715 176.343 174.700 -0.121 0.000 1.052 399 T CA 1.264 63.344 62.100 -0.033 0.000 1.136 399 T CB -0.375 68.493 68.868 0.000 0.000 0.864 399 T HN 0.277 nan 8.240 nan 0.000 0.467 400 E N 0.742 120.768 120.200 -0.290 0.000 2.152 400 E HA 0.085 3.940 4.350 -0.824 0.000 0.192 400 E C 2.083 178.735 176.600 0.088 0.000 0.983 400 E CA 0.638 56.879 56.400 -0.266 0.000 0.818 400 E CB -0.252 29.340 29.700 -0.180 0.000 0.758 400 E HN 0.338 nan 8.360 nan 0.000 0.467 401 L N 1.100 122.314 121.223 -0.016 0.000 2.027 401 L HA -0.149 3.696 4.340 -0.824 0.000 0.206 401 L C 2.091 178.932 176.870 -0.049 0.000 1.074 401 L CA 1.496 56.283 54.840 -0.088 0.000 0.745 401 L CB -0.147 41.822 42.059 -0.151 0.000 0.898 401 L HN 0.077 nan 8.230 nan 0.000 0.433 402 I N -1.560 119.009 120.570 -0.002 0.000 2.142 402 I HA -0.358 3.318 4.170 -0.824 0.000 0.240 402 I C 2.412 178.627 176.117 0.164 0.000 1.078 402 I CA 1.954 63.277 61.300 0.037 0.000 1.343 402 I CB -0.570 37.451 38.000 0.035 0.000 1.046 402 I HN 0.368 nan 8.210 nan 0.000 0.405 403 Y N 1.699 122.076 120.300 0.127 0.000 2.128 403 Y HA -0.240 3.815 4.550 -0.825 0.000 0.284 403 Y C 2.409 178.493 175.900 0.307 0.000 1.154 403 Y CA 1.743 60.002 58.100 0.265 0.000 1.149 403 Y CB -0.787 37.838 38.460 0.274 0.000 0.976 403 Y HN 0.106 nan 8.280 nan 0.000 0.505 404 G N 0.049 109.117 108.800 0.447 0.000 2.446 404 G HA2 -0.335 3.131 3.960 -0.824 0.000 0.217 404 G HA3 -0.335 3.131 3.960 -0.824 0.000 0.217 404 G C 1.798 176.681 174.900 -0.029 0.000 1.168 404 G CA 1.218 46.442 45.100 0.207 0.000 0.771 404 G HN 0.639 nan 8.290 nan 0.000 0.551 405 A N 0.454 123.241 122.820 -0.056 0.000 1.902 405 A HA 0.018 3.843 4.320 -0.824 0.000 0.217 405 A C 2.307 179.919 177.584 0.047 0.000 1.181 405 A CA 1.991 53.976 52.037 -0.087 0.000 0.623 405 A CB -0.335 18.620 19.000 -0.075 0.000 0.818 405 A HN 0.384 nan 8.150 nan 0.000 0.443 406 K N -1.581 118.894 120.400 0.125 0.000 2.097 406 K HA -0.121 3.704 4.320 -0.824 0.000 0.205 406 K C 1.887 178.555 176.600 0.113 0.000 1.050 406 K CA 1.513 57.944 56.287 0.240 0.000 0.938 406 K CB -0.213 32.456 32.500 0.282 0.000 0.718 406 K HN 0.645 nan 8.250 nan 0.000 0.442 407 H N -0.389 118.604 119.070 -0.129 0.000 2.470 407 H HA 0.073 4.134 4.556 -0.825 0.000 0.289 407 H C 1.793 176.990 175.328 -0.218 0.000 1.033 407 H CA 1.065 56.933 56.048 -0.300 0.000 1.331 407 H CB 0.050 29.514 29.762 -0.496 0.000 1.414 407 H HN 0.220 nan 8.280 nan 0.000 0.545 408 A N 0.428 123.166 122.820 -0.137 0.000 1.933 408 A HA -0.208 3.618 4.320 -0.824 0.000 0.218 408 A C 2.025 179.584 177.584 -0.042 0.000 1.175 408 A CA 1.512 53.352 52.037 -0.327 0.000 0.628 408 A CB -0.868 17.579 19.000 -0.922 0.000 0.814 408 A HN 0.602 nan 8.150 nan 0.000 0.444 409 W N 0.772 122.037 121.300 -0.059 0.000 2.408 409 W HA -0.090 4.078 4.660 -0.820 0.000 0.311 409 W C 2.331 178.803 176.519 -0.078 0.000 1.190 409 W CA 1.394 58.762 57.345 0.037 0.000 1.321 409 W CB -0.876 28.609 29.460 0.040 0.000 1.143 409 W HN 0.353 nan 8.180 nan 0.000 0.501 410 R N 0.318 120.728 120.500 -0.151 0.000 2.140 410 R HA -0.240 3.606 4.340 -0.824 0.000 0.250 410 R C 1.445 177.564 176.300 -0.301 0.000 1.150 410 R CA 2.060 57.836 56.100 -0.540 0.000 0.966 410 R CB -0.642 28.966 30.300 -1.153 0.000 0.869 410 R HN 0.154 nan 8.270 nan 0.000 0.445 411 N N -0.091 118.498 118.700 -0.186 0.000 2.398 411 N HA 0.032 4.277 4.740 -0.824 0.000 0.188 411 N C -0.534 174.935 175.510 -0.068 0.000 1.122 411 N CA 0.588 53.560 53.050 -0.131 0.000 0.866 411 N CB 0.667 39.090 38.487 -0.107 0.000 0.970 411 N HN 0.173 nan 8.380 nan 0.000 0.462 412 A N 0.926 123.758 122.820 0.020 0.000 2.437 412 A HA 0.225 4.050 4.320 -0.824 0.000 0.303 412 A C 1.264 178.850 177.584 0.003 0.000 1.324 412 A CA -0.412 51.649 52.037 0.040 0.000 0.983 412 A CB -0.074 19.014 19.000 0.147 0.000 1.142 412 A HN 0.243 nan 8.150 nan 0.000 0.541 413 S N 2.438 118.096 115.700 -0.070 0.000 2.561 413 S HA -0.057 3.919 4.470 -0.824 0.000 0.225 413 S C 1.326 175.893 174.600 -0.055 0.000 0.977 413 S CA 0.520 58.680 58.200 -0.066 0.000 0.926 413 S CB -0.121 63.004 63.200 -0.125 0.000 0.769 413 S HN 0.751 nan 8.310 nan 0.000 0.533 414 R N -0.317 120.130 120.500 -0.090 0.000 2.334 414 R HA 0.269 4.114 4.340 -0.824 0.000 0.216 414 R C 0.040 176.360 176.300 0.032 0.000 0.905 414 R CA -0.048 56.015 56.100 -0.062 0.000 1.064 414 R CB 0.040 30.137 30.300 -0.338 0.000 1.046 414 R HN 0.417 nan 8.270 nan 0.000 0.508 415 C N 0.843 120.158 119.300 0.026 0.000 2.265 415 C HA 0.212 4.178 4.460 -0.824 0.000 0.332 415 C C 1.962 176.941 174.990 -0.017 0.000 1.248 415 C CA -0.649 58.416 59.018 0.078 0.000 1.727 415 C CB 0.395 28.271 27.740 0.226 0.000 2.348 415 C HN 0.278 nan 8.230 nan 0.000 0.519 416 V N 6.060 125.916 119.914 -0.097 0.000 3.041 416 V HA 0.152 3.777 4.120 -0.824 0.000 0.260 416 V C 1.885 178.040 176.094 0.102 0.000 1.105 416 V CA 2.355 64.501 62.300 -0.256 0.000 1.125 416 V CB -0.194 31.506 31.823 -0.204 0.000 0.730 416 V HN 1.067 nan 8.190 nan 0.000 0.479 417 G N -0.667 108.218 108.800 0.142 0.000 3.233 417 G HA2 0.008 3.474 3.960 -0.824 0.000 0.227 417 G HA3 0.008 3.474 3.960 -0.824 0.000 0.227 417 G C 1.290 176.256 174.900 0.110 0.000 1.175 417 G CA -0.271 44.920 45.100 0.151 0.000 0.781 417 G HN 0.472 nan 8.290 nan 0.000 0.542 418 R N -0.083 120.432 120.500 0.026 0.000 2.328 418 R HA 0.130 3.975 4.340 -0.824 0.000 0.207 418 R C 2.020 177.809 176.300 -0.852 0.000 1.056 418 R CA 0.116 55.923 56.100 -0.489 0.000 1.016 418 R CB -0.202 29.930 30.300 -0.280 0.000 0.872 418 R HN 0.420 nan 8.270 nan 0.000 0.471 419 I N 1.058 121.266 120.570 -0.603 0.000 2.530 419 I HA -0.271 3.405 4.170 -0.824 0.000 0.257 419 I C 1.293 177.186 176.117 -0.373 0.000 1.179 419 I CA 1.326 62.322 61.300 -0.507 0.000 1.440 419 I CB 0.135 38.069 38.000 -0.109 0.000 1.087 419 I HN 0.235 nan 8.210 nan 0.000 0.440 420 Q N 0.595 120.144 119.800 -0.418 0.000 2.451 420 Q HA -0.141 3.705 4.340 -0.824 0.000 0.206 420 Q C 1.748 177.289 176.000 -0.765 0.000 0.947 420 Q CA 0.812 56.380 55.803 -0.391 0.000 0.937 420 Q CB -0.322 28.347 28.738 -0.115 0.000 1.025 420 Q HN 0.793 nan 8.270 nan 0.000 0.511 421 W N 1.242 121.829 121.300 -1.189 0.000 2.290 421 W HA -0.260 3.905 4.660 -0.825 0.000 0.311 421 W C 1.356 177.526 176.519 -0.581 0.000 1.238 421 W CA 1.695 58.208 57.345 -1.388 0.000 1.255 421 W CB -1.358 27.444 29.460 -1.096 0.000 1.145 421 W HN 0.181 nan 8.180 nan 0.000 0.506 422 S N 0.643 115.469 115.700 -1.456 0.000 2.522 422 S HA 0.023 3.998 4.470 -0.824 0.000 0.227 422 S C 0.769 175.077 174.600 -0.488 0.000 0.986 422 S CA 0.353 57.827 58.200 -1.210 0.000 0.929 422 S CB -0.410 61.864 63.200 -1.544 0.000 0.769 422 S HN 0.262 nan 8.310 nan 0.000 0.529 423 K N 1.510 121.715 120.400 -0.326 0.000 2.229 423 K HA 0.460 4.285 4.320 -0.824 0.000 0.247 423 K C -1.318 175.341 176.600 0.099 0.000 1.117 423 K CA -0.318 55.916 56.287 -0.087 0.000 1.036 423 K CB 0.541 33.015 32.500 -0.043 0.000 1.654 423 K HN 0.187 nan 8.250 nan 0.000 0.405 424 L N 1.953 123.227 121.223 0.085 0.000 2.409 424 L HA 0.263 4.109 4.340 -0.824 0.000 0.272 424 L C -1.124 175.730 176.870 -0.028 0.000 0.980 424 L CA -0.596 54.327 54.840 0.138 0.000 0.826 424 L CB 1.924 44.135 42.059 0.253 0.000 1.268 424 L HN 0.306 nan 8.230 nan 0.000 0.407 425 Q N 3.373 123.107 119.800 -0.110 0.000 2.314 425 Q HA 0.541 4.386 4.340 -0.824 0.000 0.257 425 Q C -1.562 174.086 176.000 -0.587 0.000 0.975 425 Q CA -0.174 55.401 55.803 -0.380 0.000 0.933 425 Q CB 1.159 29.607 28.738 -0.483 0.000 1.195 425 Q HN 0.533 nan 8.270 nan 0.000 0.426 426 V N 5.684 125.272 119.914 -0.543 0.000 2.427 426 V HA 0.479 4.105 4.120 -0.824 0.000 0.286 426 V C -0.676 175.055 176.094 -0.605 0.000 1.034 426 V CA -0.533 61.493 62.300 -0.455 0.000 0.893 426 V CB 0.665 32.342 31.823 -0.243 0.000 0.982 426 V HN 0.638 nan 8.190 nan 0.000 0.452 427 F N 2.234 122.054 119.950 -0.215 0.000 2.449 427 F HA 0.394 4.431 4.527 -0.817 0.000 0.342 427 F C 0.216 175.852 175.800 -0.274 0.000 1.127 427 F CA -1.164 56.711 58.000 -0.208 0.000 0.975 427 F CB 1.416 40.306 39.000 -0.183 0.000 1.146 427 F HN 0.434 nan 8.300 nan 0.000 0.444 428 D N 3.047 123.414 120.400 -0.055 0.000 2.352 428 D HA 0.372 4.517 4.640 -0.824 0.000 0.245 428 D C 0.232 176.357 176.300 -0.292 0.000 1.224 428 D CA 0.135 54.024 54.000 -0.185 0.000 0.879 428 D CB 1.223 41.958 40.800 -0.107 0.000 1.057 428 D HN 0.617 nan 8.370 nan 0.000 0.491 429 A N 4.576 127.024 122.820 -0.620 0.000 2.610 429 A HA 0.145 3.971 4.320 -0.824 0.000 0.286 429 A C 1.672 178.941 177.584 -0.525 0.000 1.306 429 A CA -0.351 51.053 52.037 -1.054 0.000 0.942 429 A CB -0.028 17.853 19.000 -1.865 0.000 1.112 429 A HN 0.547 nan 8.150 nan 0.000 0.527 430 R N 0.532 120.853 120.500 -0.297 0.000 2.285 430 R HA -0.091 3.755 4.340 -0.824 0.000 0.213 430 R C 0.687 176.940 176.300 -0.078 0.000 1.068 430 R CA 1.231 57.233 56.100 -0.164 0.000 1.004 430 R CB 0.016 30.267 30.300 -0.081 0.000 0.873 430 R HN 0.671 nan 8.270 nan 0.000 0.467 431 D N -0.750 119.636 120.400 -0.023 0.000 2.340 431 D HA -0.056 4.089 4.640 -0.824 0.000 0.220 431 D C 0.398 176.783 176.300 0.142 0.000 1.039 431 D CA -0.261 53.782 54.000 0.071 0.000 0.866 431 D CB -0.520 40.344 40.800 0.107 0.000 0.913 431 D HN -0.002 nan 8.370 nan 0.000 0.523 432 C N 1.188 120.567 119.300 0.132 0.000 2.676 432 C HA 0.426 4.392 4.460 -0.824 0.000 0.416 432 C C 1.810 176.983 174.990 0.305 0.000 1.299 432 C CA 0.862 60.049 59.018 0.282 0.000 2.048 432 C CB 0.078 28.031 27.740 0.355 0.000 2.713 432 C HN 0.578 nan 8.230 nan 0.000 0.624 433 T N -0.052 114.722 114.554 0.366 0.000 3.041 433 T HA 0.283 4.139 4.350 -0.824 0.000 0.276 433 T C 0.182 175.049 174.700 0.278 0.000 0.948 433 T CA 0.579 62.904 62.100 0.375 0.000 0.885 433 T CB -0.180 68.826 68.868 0.230 0.000 1.175 433 T HN 0.957 nan 8.240 nan 0.000 0.529 434 T N -1.929 112.782 114.554 0.262 0.000 2.841 434 T HA 0.805 4.661 4.350 -0.824 0.000 0.296 434 T C 1.254 176.039 174.700 0.142 0.000 1.166 434 T CA -0.216 61.981 62.100 0.162 0.000 1.007 434 T CB 1.382 70.362 68.868 0.187 0.000 1.253 434 T HN 0.071 nan 8.240 nan 0.000 0.511 435 A N 0.013 122.892 122.820 0.099 0.000 1.929 435 A HA 0.043 3.868 4.320 -0.824 0.000 0.216 435 A C 1.923 179.467 177.584 -0.067 0.000 1.176 435 A CA 1.658 53.715 52.037 0.033 0.000 0.628 435 A CB -1.458 17.607 19.000 0.110 0.000 0.816 435 A HN 1.013 nan 8.150 nan 0.000 0.444 436 H N -0.393 118.751 119.070 0.124 0.000 2.289 436 H HA -0.113 5.222 4.556 1.299 0.000 0.296 436 H C 2.401 177.751 175.328 0.036 0.000 1.091 436 H CA 1.979 58.065 56.048 0.063 0.000 1.274 436 H CB -0.449 29.423 29.762 0.184 0.000 1.364 436 H HN 0.484 nan 8.280 nan 0.000 0.490 437 G N 0.247 109.179 108.800 0.219 0.000 2.491 437 G HA2 -0.336 3.129 3.960 -0.824 0.000 0.218 437 G HA3 -0.336 3.129 3.960 -0.824 0.000 0.218 437 G C 1.664 176.714 174.900 0.250 0.000 1.180 437 G CA 1.426 46.657 45.100 0.218 0.000 0.774 437 G HN 0.295 nan 8.290 nan 0.000 0.562 438 M N -0.524 119.151 119.600 0.125 0.000 2.080 438 M HA -0.006 3.980 4.480 -0.824 0.000 0.260 438 M C 2.362 178.651 176.300 -0.019 0.000 1.068 438 M CA 1.535 56.801 55.300 -0.057 0.000 1.109 438 M CB -0.464 31.922 32.600 -0.357 0.000 1.342 438 M HN 0.317 nan 8.290 nan 0.000 0.405 439 F N 1.214 120.935 119.950 -0.381 0.000 2.202 439 F HA -0.279 3.812 4.527 -0.726 0.000 0.301 439 F C 2.034 177.719 175.800 -0.192 0.000 1.082 439 F CA 1.884 59.599 58.000 -0.475 0.000 1.313 439 F CB -0.206 38.117 39.000 -1.129 0.000 1.024 439 F HN 0.187 nan 8.300 nan 0.000 0.495 440 N N -0.622 117.917 118.700 -0.268 0.000 2.171 440 N HA -0.195 4.051 4.740 -0.824 0.000 0.184 440 N C 1.744 177.092 175.510 -0.269 0.000 1.021 440 N CA 1.635 54.477 53.050 -0.346 0.000 0.854 440 N CB -0.650 37.725 38.487 -0.186 0.000 0.994 440 N HN 0.450 nan 8.380 nan 0.000 0.426 441 Y N 0.443 120.701 120.300 -0.071 0.000 2.224 441 Y HA -0.026 4.025 4.550 -0.832 0.000 0.289 441 Y C 2.077 177.960 175.900 -0.028 0.000 1.146 441 Y CA 1.045 59.140 58.100 -0.008 0.000 1.182 441 Y CB -0.032 38.569 38.460 0.235 0.000 0.983 441 Y HN 0.112 nan 8.280 nan 0.000 0.524 442 I N -1.510 119.135 120.570 0.126 0.000 2.202 442 I HA -0.339 3.336 4.170 -0.824 0.000 0.242 442 I C 2.202 178.267 176.117 -0.086 0.000 1.091 442 I CA 0.930 62.254 61.300 0.040 0.000 1.368 442 I CB -0.548 37.462 38.000 0.017 0.000 1.058 442 I HN 0.285 nan 8.210 nan 0.000 0.410 443 C N 0.892 120.010 119.300 -0.302 0.000 2.422 443 C HA -0.112 3.853 4.460 -0.824 0.000 0.279 443 C C 2.534 177.428 174.990 -0.159 0.000 1.305 443 C CA 0.749 59.590 59.018 -0.295 0.000 1.757 443 C CB -1.448 25.982 27.740 -0.517 0.000 1.962 443 C HN 0.549 nan 8.230 nan 0.000 0.499 444 N N -0.292 118.301 118.700 -0.178 0.000 2.300 444 N HA -0.082 4.164 4.740 -0.824 0.000 0.179 444 N C 1.411 176.846 175.510 -0.124 0.000 1.016 444 N CA 0.995 53.936 53.050 -0.181 0.000 0.876 444 N CB -0.681 37.622 38.487 -0.307 0.000 0.979 444 N HN 0.744 nan 8.380 nan 0.000 0.432 445 H N 0.477 119.436 119.070 -0.186 0.000 2.270 445 H HA -0.025 4.037 4.556 -0.824 0.000 0.299 445 H C 1.860 177.239 175.328 0.085 0.000 1.077 445 H CA 1.743 57.776 56.048 -0.025 0.000 1.294 445 H CB 0.032 29.818 29.762 0.039 0.000 1.371 445 H HN -0.144 nan 8.280 nan 0.000 0.491 446 V N 1.063 121.131 119.914 0.257 0.000 2.317 446 V HA -0.321 3.305 4.120 -0.824 0.000 0.251 446 V C 2.502 178.683 176.094 0.145 0.000 1.065 446 V CA 2.407 64.805 62.300 0.164 0.000 1.049 446 V CB -0.577 31.267 31.823 0.034 0.000 0.651 446 V HN 0.451 nan 8.190 nan 0.000 0.450 447 K N -1.108 119.351 120.400 0.098 0.000 2.025 447 K HA -0.221 3.605 4.320 -0.824 0.000 0.207 447 K C 2.278 178.941 176.600 0.106 0.000 1.049 447 K CA 1.758 58.088 56.287 0.072 0.000 0.933 447 K CB -0.371 32.148 32.500 0.031 0.000 0.714 447 K HN 0.504 nan 8.250 nan 0.000 0.438 448 Y N 0.865 121.189 120.300 0.040 0.000 2.128 448 Y HA -0.240 3.814 4.550 -0.826 0.000 0.284 448 Y C 1.985 177.952 175.900 0.113 0.000 1.154 448 Y CA 1.954 60.103 58.100 0.081 0.000 1.149 448 Y CB -0.432 38.109 38.460 0.136 0.000 0.976 448 Y HN 0.177 nan 8.280 nan 0.000 0.505 449 A N -0.902 122.064 122.820 0.243 0.000 1.929 449 A HA -0.123 3.702 4.320 -0.824 0.000 0.216 449 A C 2.200 179.834 177.584 0.084 0.000 1.176 449 A CA 2.021 54.164 52.037 0.176 0.000 0.628 449 A CB -1.254 17.944 19.000 0.330 0.000 0.816 449 A HN 0.510 nan 8.150 nan 0.000 0.444 450 T N -0.076 114.532 114.554 0.091 0.000 2.708 450 T HA -0.140 3.715 4.350 -0.824 0.000 0.266 450 T C 1.113 175.812 174.700 -0.003 0.000 1.037 450 T CA 1.432 63.569 62.100 0.062 0.000 1.146 450 T CB -0.429 68.477 68.868 0.063 0.000 0.865 450 T HN 0.640 nan 8.240 nan 0.000 0.435 451 N N 0.954 119.624 118.700 -0.050 0.000 2.727 451 N HA -0.223 4.023 4.740 -0.824 0.000 0.249 451 N C -0.246 175.232 175.510 -0.053 0.000 1.048 451 N CA 0.854 53.849 53.050 -0.091 0.000 0.714 451 N CB -1.563 36.825 38.487 -0.164 0.000 0.959 451 N HN 0.609 nan 8.380 nan 0.000 0.544 452 K N -2.621 117.762 120.400 -0.029 0.000 3.160 452 K HA -0.210 3.615 4.320 -0.824 0.000 0.280 452 K C 1.025 177.607 176.600 -0.030 0.000 1.154 452 K CA 1.116 57.388 56.287 -0.025 0.000 0.822 452 K CB -1.657 30.825 32.500 -0.029 0.000 1.239 452 K HN 0.962 nan 8.250 nan 0.000 0.489 453 G N 0.498 109.285 108.800 -0.022 0.000 2.259 453 G HA2 -0.336 3.130 3.960 -0.824 0.000 0.217 453 G HA3 -0.336 3.130 3.960 -0.824 0.000 0.217 453 G C -0.067 174.811 174.900 -0.036 0.000 1.001 453 G CA 0.153 45.238 45.100 -0.025 0.000 0.627 453 G HN 0.470 nan 8.290 nan 0.000 0.501 454 N N 1.492 120.159 118.700 -0.055 0.000 3.298 454 N HA 0.431 4.677 4.740 -0.824 0.000 0.292 454 N C 0.741 176.202 175.510 -0.082 0.000 1.271 454 N CA -0.518 52.480 53.050 -0.087 0.000 1.184 454 N CB -0.247 38.189 38.487 -0.086 0.000 1.452 454 N HN 0.364 nan 8.380 nan 0.000 0.534 455 L N 1.735 122.929 121.223 -0.048 0.000 2.529 455 L HA 0.051 3.896 4.340 -0.824 0.000 0.287 455 L C 0.530 177.474 176.870 0.123 0.000 1.241 455 L CA 0.601 55.482 54.840 0.068 0.000 0.857 455 L CB 0.203 42.388 42.059 0.210 0.000 1.113 455 L HN 0.402 nan 8.230 nan 0.000 0.504 456 R N 1.518 122.119 120.500 0.169 0.000 2.628 456 R HA 0.384 4.229 4.340 -0.824 0.000 0.288 456 R C -0.864 175.605 176.300 0.282 0.000 0.980 456 R CA -0.708 55.520 56.100 0.212 0.000 0.891 456 R CB 2.065 32.357 30.300 -0.013 0.000 1.188 456 R HN 0.529 nan 8.270 nan 0.000 0.450 457 S N 1.092 116.973 115.700 0.302 0.000 2.576 457 S HA 0.608 4.584 4.470 -0.824 0.000 0.276 457 S C -0.369 174.304 174.600 0.121 0.000 1.339 457 S CA -0.237 58.058 58.200 0.158 0.000 1.039 457 S CB 1.327 64.588 63.200 0.102 0.000 0.902 457 S HN 0.696 nan 8.310 nan 0.000 0.516 458 A N 2.184 125.027 122.820 0.038 0.000 2.605 458 A HA 0.751 4.577 4.320 -0.824 0.000 0.294 458 A C -1.366 176.214 177.584 -0.007 0.000 1.062 458 A CA -0.614 51.370 52.037 -0.089 0.000 0.682 458 A CB 0.994 19.892 19.000 -0.169 0.000 1.278 458 A HN 0.784 nan 8.150 nan 0.000 0.410 459 I N 0.437 120.989 120.570 -0.030 0.000 2.730 459 I HA 0.721 4.397 4.170 -0.824 0.000 0.298 459 I C -0.982 175.202 176.117 0.113 0.000 1.089 459 I CA -0.263 61.149 61.300 0.187 0.000 1.041 459 I CB 2.472 40.545 38.000 0.122 0.000 1.235 459 I HN 0.613 nan 8.210 nan 0.000 0.423 460 T N 7.531 122.210 114.554 0.209 0.000 2.786 460 T HA 0.556 4.412 4.350 -0.824 0.000 0.283 460 T C -0.404 174.086 174.700 -0.350 0.000 0.992 460 T CA -0.229 61.855 62.100 -0.027 0.000 0.954 460 T CB 0.878 69.770 68.868 0.039 0.000 0.934 460 T HN 0.294 nan 8.240 nan 0.000 0.440 461 I N 4.339 124.604 120.570 -0.509 0.000 2.359 461 I HA 0.375 4.051 4.170 -0.824 0.000 0.284 461 I C -0.239 175.494 176.117 -0.640 0.000 1.018 461 I CA -0.686 60.321 61.300 -0.490 0.000 1.173 461 I CB 0.453 38.156 38.000 -0.495 0.000 1.326 461 I HN 0.469 nan 8.210 nan 0.000 0.462 462 F N 6.741 126.595 119.950 -0.160 0.000 2.408 462 F HA 0.311 4.352 4.527 -0.810 0.000 0.303 462 F C -1.798 173.844 175.800 -0.262 0.000 1.268 462 F CA -1.913 55.898 58.000 -0.315 0.000 1.218 462 F CB -0.472 38.350 39.000 -0.297 0.000 1.283 462 F HN 0.225 nan 8.300 nan 0.000 0.545 463 P HA 0.047 nan 4.420 nan 0.000 0.269 463 P C -1.120 176.157 177.300 -0.038 0.000 1.209 463 P CA -0.382 62.581 63.100 -0.228 0.000 0.776 463 P CB 0.319 31.768 31.700 -0.418 0.000 0.876 464 Q N 2.802 122.547 119.800 -0.091 0.000 2.394 464 Q HA 0.155 4.001 4.340 -0.824 0.000 0.248 464 Q C 0.200 176.090 176.000 -0.184 0.000 0.992 464 Q CA -0.591 54.953 55.803 -0.431 0.000 0.888 464 Q CB 0.821 28.996 28.738 -0.938 0.000 1.257 464 Q HN 0.337 nan 8.270 nan 0.000 0.462 465 R N 0.746 121.148 120.500 -0.163 0.000 2.740 465 R HA -0.062 3.783 4.340 -0.824 0.000 0.263 465 R C 0.016 176.270 176.300 -0.077 0.000 0.997 465 R CA 1.395 57.465 56.100 -0.050 0.000 1.108 465 R CB 0.438 30.705 30.300 -0.055 0.000 0.969 465 R HN 1.001 nan 8.270 nan 0.000 0.431 466 T N -1.060 113.473 114.554 -0.035 0.000 3.463 466 T HA 0.014 3.870 4.350 -0.824 0.000 0.203 466 T C 0.716 175.365 174.700 -0.084 0.000 0.955 466 T CA 0.151 62.206 62.100 -0.076 0.000 1.230 466 T CB -0.276 68.528 68.868 -0.107 0.000 1.392 466 T HN 0.728 nan 8.240 nan 0.000 0.361 467 D N 1.339 121.667 120.400 -0.121 0.000 2.388 467 D HA 0.296 4.441 4.640 -0.824 0.000 0.221 467 D C 1.536 177.839 176.300 0.004 0.000 1.133 467 D CA 0.281 54.237 54.000 -0.073 0.000 0.831 467 D CB -0.620 40.109 40.800 -0.118 0.000 0.962 467 D HN 0.888 nan 8.370 nan 0.000 0.502 468 G N 0.837 109.653 108.800 0.026 0.000 2.244 468 G HA2 -0.408 3.058 3.960 -0.824 0.000 0.274 468 G HA3 -0.408 3.058 3.960 -0.824 0.000 0.274 468 G C 0.868 175.830 174.900 0.105 0.000 1.002 468 G CA 0.867 46.001 45.100 0.057 0.000 0.740 468 G HN 0.460 nan 8.290 nan 0.000 0.516 469 K N -0.823 119.701 120.400 0.207 0.000 2.414 469 K HA 0.351 4.177 4.320 -0.824 0.000 0.204 469 K C 0.532 177.315 176.600 0.305 0.000 1.026 469 K CA -0.006 56.440 56.287 0.266 0.000 1.108 469 K CB 0.484 33.139 32.500 0.259 0.000 0.855 469 K HN 0.482 nan 8.250 nan 0.000 0.517 470 H N -0.666 118.414 119.070 0.017 0.000 2.885 470 H HA 0.213 4.276 4.556 -0.822 0.000 0.237 470 H C -1.139 174.198 175.328 0.016 0.000 1.229 470 H CA -1.057 54.992 56.048 0.001 0.000 0.947 470 H CB 0.109 29.890 29.762 0.032 0.000 2.223 470 H HN -0.012 nan 8.280 nan 0.000 0.628 471 D N 0.389 120.860 120.400 0.119 0.000 2.389 471 D HA 0.073 4.219 4.640 -0.824 0.000 0.247 471 D C 0.001 176.352 176.300 0.084 0.000 1.128 471 D CA 0.204 54.289 54.000 0.141 0.000 0.884 471 D CB 0.508 41.365 40.800 0.097 0.000 1.194 471 D HN 0.066 nan 8.370 nan 0.000 0.441 472 F N 2.579 122.569 119.950 0.068 0.000 2.396 472 F HA 0.381 4.409 4.527 -0.831 0.000 0.343 472 F C 1.022 176.861 175.800 0.065 0.000 1.104 472 F CA -0.156 57.872 58.000 0.046 0.000 1.161 472 F CB 0.747 39.787 39.000 0.066 0.000 1.146 472 F HN -0.117 nan 8.300 nan 0.000 0.522 473 R N 2.162 122.782 120.500 0.199 0.000 2.548 473 R HA 0.427 4.273 4.340 -0.824 0.000 0.280 473 R C -1.739 174.716 176.300 0.257 0.000 1.061 473 R CA -0.896 55.334 56.100 0.218 0.000 0.915 473 R CB 1.788 32.211 30.300 0.206 0.000 1.210 473 R HN 0.349 nan 8.270 nan 0.000 0.442 474 V N 3.156 123.194 119.914 0.206 0.000 2.408 474 V HA 0.094 3.719 4.120 -0.824 0.000 0.267 474 V C 0.505 176.794 176.094 0.325 0.000 1.047 474 V CA -0.244 62.179 62.300 0.206 0.000 0.937 474 V CB 0.788 32.669 31.823 0.096 0.000 0.999 474 V HN 0.732 nan 8.190 nan 0.000 0.472 475 W N 2.304 123.646 121.300 0.070 0.000 2.476 475 W HA 0.033 4.215 4.660 -0.796 0.000 0.281 475 W C 1.147 177.618 176.519 -0.080 0.000 1.230 475 W CA -0.417 57.029 57.345 0.169 0.000 1.287 475 W CB -0.789 28.936 29.460 0.443 0.000 1.108 475 W HN 0.537 nan 8.180 nan 0.000 0.567 476 N N 0.198 118.878 118.700 -0.034 0.000 2.305 476 N HA -0.045 4.201 4.740 -0.824 0.000 0.232 476 N C 1.342 176.648 175.510 -0.340 0.000 1.274 476 N CA 1.148 53.847 53.050 -0.584 0.000 0.870 476 N CB 0.369 38.706 38.487 -0.249 0.000 1.105 476 N HN -0.054 nan 8.380 nan 0.000 0.436 477 S N -0.245 115.231 115.700 -0.373 0.000 2.470 477 S HA 0.058 4.034 4.470 -0.824 0.000 0.222 477 S C 0.266 174.758 174.600 -0.181 0.000 1.024 477 S CA 0.277 58.357 58.200 -0.200 0.000 0.931 477 S CB 0.160 63.282 63.200 -0.129 0.000 0.791 477 S HN 0.627 nan 8.310 nan 0.000 0.513 478 Q N -0.368 119.311 119.800 -0.202 0.000 2.451 478 Q HA 0.522 4.367 4.340 -0.824 0.000 0.281 478 Q C 0.335 176.196 176.000 -0.232 0.000 1.099 478 Q CA -0.612 55.063 55.803 -0.213 0.000 0.806 478 Q CB 1.988 30.628 28.738 -0.164 0.000 1.419 478 Q HN 0.095 nan 8.270 nan 0.000 0.427 479 L N 0.480 121.559 121.223 -0.240 0.000 2.012 479 L HA -0.071 3.775 4.340 -0.824 0.000 0.210 479 L C 0.614 177.338 176.870 -0.244 0.000 1.073 479 L CA 1.454 56.170 54.840 -0.206 0.000 0.748 479 L CB -0.111 41.816 42.059 -0.220 0.000 0.891 479 L HN 0.514 nan 8.230 nan 0.000 0.431 480 I N -0.261 120.075 120.570 -0.390 0.000 2.382 480 I HA 0.362 4.038 4.170 -0.824 0.000 0.286 480 I C -0.182 175.359 176.117 -0.960 0.000 1.002 480 I CA -0.305 60.616 61.300 -0.633 0.000 1.135 480 I CB 1.542 39.092 38.000 -0.751 0.000 1.288 480 I HN 0.114 nan 8.210 nan 0.000 0.448 481 R N 4.177 124.252 120.500 -0.708 0.000 2.692 481 R HA 0.469 4.314 4.340 -0.824 0.000 0.269 481 R C -1.685 174.400 176.300 -0.360 0.000 1.030 481 R CA -0.953 54.825 56.100 -0.537 0.000 0.882 481 R CB 2.600 32.791 30.300 -0.181 0.000 1.250 481 R HN 0.404 nan 8.270 nan 0.000 0.465 482 Y N 0.313 120.651 120.300 0.063 0.000 2.320 482 Y HA 0.474 4.530 4.550 -0.824 0.000 0.324 482 Y C 0.921 176.887 175.900 0.110 0.000 1.190 482 Y CA -0.635 57.546 58.100 0.136 0.000 1.215 482 Y CB 1.355 39.960 38.460 0.241 0.000 1.221 482 Y HN 0.611 nan 8.280 nan 0.000 0.486 483 A N 1.324 124.306 122.820 0.270 0.000 2.296 483 A HA 0.685 4.510 4.320 -0.824 0.000 0.264 483 A C 0.291 177.781 177.584 -0.155 0.000 1.097 483 A CA 0.157 52.188 52.037 -0.009 0.000 0.811 483 A CB -0.090 18.881 19.000 -0.048 0.000 1.072 483 A HN 0.900 nan 8.150 nan 0.000 0.495 484 G N -0.520 108.014 108.800 -0.444 0.000 2.744 484 G HA2 0.557 4.023 3.960 -0.824 0.000 0.286 484 G HA3 0.557 4.023 3.960 -0.824 0.000 0.286 484 G C -1.489 173.166 174.900 -0.408 0.000 1.497 484 G CA -0.252 44.668 45.100 -0.299 0.000 1.070 484 G HN 0.500 nan 8.290 nan 0.000 0.539 485 Y N 1.531 121.853 120.300 0.038 0.000 2.341 485 Y HA 0.465 4.519 4.550 -0.826 0.000 0.338 485 Y C 0.783 176.687 175.900 0.007 0.000 0.965 485 Y CA -1.070 57.047 58.100 0.028 0.000 1.108 485 Y CB 1.914 40.393 38.460 0.031 0.000 1.180 485 Y HN 0.241 nan 8.280 nan 0.000 0.458 486 K N 3.082 123.555 120.400 0.122 0.000 2.295 486 K HA 0.254 4.079 4.320 -0.824 0.000 0.270 486 K C -0.565 176.082 176.600 0.078 0.000 1.011 486 K CA -0.281 56.050 56.287 0.075 0.000 0.953 486 K CB 0.727 33.253 32.500 0.044 0.000 0.956 486 K HN 0.735 nan 8.250 nan 0.000 0.477 487 Q N 1.443 121.273 119.800 0.049 0.000 2.433 487 Q HA 0.208 4.054 4.340 -0.824 0.000 0.279 487 Q C -1.749 174.262 176.000 0.018 0.000 1.105 487 Q CA -1.975 53.847 55.803 0.032 0.000 0.815 487 Q CB 1.821 30.573 28.738 0.025 0.000 1.403 487 Q HN 0.313 nan 8.270 nan 0.000 0.435 488 P HA -0.218 nan 4.420 nan 0.000 0.220 488 P C 0.419 177.721 177.300 0.004 0.000 1.144 488 P CA 1.388 64.490 63.100 0.004 0.000 0.800 488 P CB 0.342 32.041 31.700 -0.002 0.000 0.772 489 D N -0.612 119.790 120.400 0.005 0.000 2.350 489 D HA -0.047 4.098 4.640 -0.824 0.000 0.216 489 D C 1.738 178.043 176.300 0.008 0.000 0.968 489 D CA 1.402 55.404 54.000 0.005 0.000 0.894 489 D CB -0.734 40.069 40.800 0.005 0.000 0.909 489 D HN 0.219 nan 8.370 nan 0.000 0.520 490 G N -0.424 108.383 108.800 0.011 0.000 2.328 490 G HA2 -0.349 3.117 3.960 -0.824 0.000 0.256 490 G HA3 -0.349 3.117 3.960 -0.824 0.000 0.256 490 G C 0.679 175.587 174.900 0.015 0.000 1.014 490 G CA 1.008 46.115 45.100 0.013 0.000 0.620 490 G HN 0.700 nan 8.290 nan 0.000 0.530 491 S N -0.556 115.153 115.700 0.015 0.000 2.633 491 S HA 0.626 4.602 4.470 -0.824 0.000 0.257 491 S C 0.081 174.693 174.600 0.019 0.000 1.265 491 S CA 0.790 58.999 58.200 0.015 0.000 0.980 491 S CB 1.493 64.702 63.200 0.015 0.000 1.017 491 S HN 0.724 nan 8.310 nan 0.000 0.577 492 T N 1.289 115.852 114.554 0.014 0.000 2.841 492 T HA 0.508 4.364 4.350 -0.824 0.000 0.285 492 T C -1.086 173.623 174.700 0.015 0.000 0.991 492 T CA -0.506 61.603 62.100 0.015 0.000 0.966 492 T CB 1.109 69.970 68.868 -0.012 0.000 0.962 492 T HN 0.574 nan 8.240 nan 0.000 0.438 493 L N 3.869 125.132 121.223 0.068 0.000 2.295 493 L HA 0.788 4.634 4.340 -0.824 0.000 0.285 493 L C 0.641 177.582 176.870 0.118 0.000 1.035 493 L CA 1.114 56.008 54.840 0.089 0.000 0.806 493 L CB 0.044 42.170 42.059 0.112 0.000 1.214 493 L HN 0.972 nan 8.230 nan 0.000 0.426 494 G N 3.942 112.751 108.800 0.016 0.000 2.568 494 G HA2 -0.224 3.241 3.960 -0.824 0.000 0.222 494 G HA3 -0.224 3.241 3.960 -0.824 0.000 0.222 494 G C -0.736 173.917 174.900 -0.411 0.000 1.321 494 G CA -0.070 45.011 45.100 -0.031 0.000 0.893 494 G HN 0.875 nan 8.290 nan 0.000 0.569 495 D N 1.555 121.832 120.400 -0.206 0.000 2.352 495 D HA 0.462 4.608 4.640 -0.824 0.000 0.245 495 D C -0.812 175.407 176.300 -0.134 0.000 1.224 495 D CA -1.723 52.115 54.000 -0.269 0.000 0.879 495 D CB 1.204 42.177 40.800 0.288 0.000 1.057 495 D HN 0.019 nan 8.370 nan 0.000 0.491 496 P HA -0.046 nan 4.420 nan 0.000 0.222 496 P C 0.921 178.216 177.300 -0.008 0.000 1.147 496 P CA 0.616 63.672 63.100 -0.074 0.000 0.790 496 P CB 0.219 31.876 31.700 -0.072 0.000 0.780 497 A N -0.230 122.606 122.820 0.027 0.000 2.070 497 A HA -0.132 3.694 4.320 -0.824 0.000 0.220 497 A C 1.735 179.370 177.584 0.086 0.000 1.159 497 A CA 1.380 53.461 52.037 0.073 0.000 0.656 497 A CB -0.893 18.176 19.000 0.115 0.000 0.800 497 A HN 0.148 nan 8.150 nan 0.000 0.453 498 N N -0.608 118.138 118.700 0.076 0.000 2.204 498 N HA 0.126 4.372 4.740 -0.824 0.000 0.219 498 N C 1.110 176.647 175.510 0.044 0.000 1.151 498 N CA 0.212 53.320 53.050 0.096 0.000 0.867 498 N CB 0.689 39.247 38.487 0.118 0.000 1.043 498 N HN 0.190 nan 8.380 nan 0.000 0.516 499 V N 1.094 121.011 119.914 0.005 0.000 2.332 499 V HA -0.251 3.375 4.120 -0.824 0.000 0.248 499 V C 2.558 178.624 176.094 -0.046 0.000 1.055 499 V CA 1.843 64.117 62.300 -0.042 0.000 1.038 499 V CB -0.295 31.516 31.823 -0.020 0.000 0.651 499 V HN 0.400 nan 8.190 nan 0.000 0.450 500 Q N -1.157 118.634 119.800 -0.014 0.000 2.137 500 Q HA -0.170 3.676 4.340 -0.824 0.000 0.198 500 Q C 2.193 178.083 176.000 -0.183 0.000 0.960 500 Q CA 1.504 57.263 55.803 -0.074 0.000 0.847 500 Q CB -0.134 28.591 28.738 -0.023 0.000 0.915 500 Q HN 0.589 nan 8.270 nan 0.000 0.448 501 F N 1.365 121.134 119.950 -0.303 0.000 2.102 501 F HA -0.153 3.876 4.527 -0.831 0.000 0.298 501 F C 2.071 177.726 175.800 -0.241 0.000 1.105 501 F CA 1.927 59.708 58.000 -0.365 0.000 1.239 501 F CB -0.621 38.265 39.000 -0.190 0.000 0.991 501 F HN -0.010 nan 8.300 nan 0.000 0.474 502 T N 0.214 114.654 114.554 -0.191 0.000 2.869 502 T HA -0.214 3.642 4.350 -0.824 0.000 0.270 502 T C 1.682 176.249 174.700 -0.222 0.000 1.082 502 T CA 1.821 63.753 62.100 -0.280 0.000 1.123 502 T CB -0.327 68.373 68.868 -0.279 0.000 0.856 502 T HN 0.467 nan 8.240 nan 0.000 0.499 503 E N 0.299 120.378 120.200 -0.203 0.000 2.060 503 E HA 0.083 3.939 4.350 -0.824 0.000 0.189 503 E C 2.211 178.705 176.600 -0.178 0.000 0.974 503 E CA 0.535 56.855 56.400 -0.134 0.000 0.808 503 E CB -0.099 29.532 29.700 -0.115 0.000 0.768 503 E HN 0.432 nan 8.360 nan 0.000 0.453 504 I N 1.157 121.557 120.570 -0.283 0.000 2.208 504 I HA -0.347 3.329 4.170 -0.824 0.000 0.245 504 I C 2.400 178.361 176.117 -0.261 0.000 1.097 504 I CA 0.729 61.877 61.300 -0.253 0.000 1.363 504 I CB -0.375 37.454 38.000 -0.286 0.000 1.051 504 I HN 0.272 nan 8.210 nan 0.000 0.413 505 C N 0.845 119.885 119.300 -0.434 0.000 2.413 505 C HA -0.182 3.784 4.460 -0.824 0.000 0.276 505 C C 2.716 177.671 174.990 -0.059 0.000 1.236 505 C CA 0.743 59.553 59.018 -0.348 0.000 1.735 505 C CB -0.865 26.532 27.740 -0.571 0.000 2.031 505 C HN 0.440 nan 8.230 nan 0.000 0.474 506 I N 0.362 120.941 120.570 0.016 0.000 2.315 506 I HA -0.222 3.454 4.170 -0.824 0.000 0.248 506 I C 2.693 178.805 176.117 -0.007 0.000 1.117 506 I CA 1.414 62.764 61.300 0.083 0.000 1.404 506 I CB -0.737 37.327 38.000 0.106 0.000 1.071 506 I HN 0.484 nan 8.210 nan 0.000 0.419 507 Q N 0.631 120.395 119.800 -0.061 0.000 2.437 507 Q HA -0.188 3.658 4.340 -0.824 0.000 0.210 507 Q C 1.704 177.641 176.000 -0.104 0.000 0.972 507 Q CA 1.036 56.784 55.803 -0.090 0.000 0.903 507 Q CB 0.262 28.929 28.738 -0.118 0.000 0.967 507 Q HN 0.449 nan 8.270 nan 0.000 0.486 508 Q N -1.731 118.017 119.800 -0.088 0.000 2.247 508 Q HA 0.174 4.019 4.340 -0.824 0.000 0.211 508 Q C 0.738 176.703 176.000 -0.058 0.000 0.861 508 Q CA 0.716 56.466 55.803 -0.089 0.000 0.949 508 Q CB 1.728 30.401 28.738 -0.109 0.000 1.115 508 Q HN 0.540 nan 8.270 nan 0.000 0.507 509 G N 0.056 108.844 108.800 -0.020 0.000 2.278 509 G HA2 -0.219 3.246 3.960 -0.824 0.000 0.210 509 G HA3 -0.219 3.246 3.960 -0.824 0.000 0.210 509 G C -0.284 174.651 174.900 0.059 0.000 1.000 509 G CA -0.297 44.799 45.100 -0.006 0.000 0.635 509 G HN 0.275 nan 8.290 nan 0.000 0.495 510 W N 3.503 124.735 121.300 -0.114 0.000 2.409 510 W HA 0.438 4.597 4.660 -0.834 0.000 0.338 510 W C 0.604 177.093 176.519 -0.049 0.000 1.273 510 W CA 0.448 57.741 57.345 -0.087 0.000 1.299 510 W CB 0.389 29.791 29.460 -0.096 0.000 1.192 510 W HN 0.121 nan 8.180 nan 0.000 0.565 511 K N 5.933 126.044 120.400 -0.481 0.000 2.231 511 K HA 0.445 4.271 4.320 -0.824 0.000 0.275 511 K C 0.106 176.070 176.600 -1.060 0.000 1.105 511 K CA -0.425 55.540 56.287 -0.537 0.000 0.931 511 K CB 0.254 32.545 32.500 -0.348 0.000 1.296 511 K HN 0.460 nan 8.250 nan 0.000 0.446 512 A N 4.639 126.905 122.820 -0.923 0.000 2.492 512 A HA 0.158 3.984 4.320 -0.824 0.000 0.254 512 A C -1.331 175.926 177.584 -0.545 0.000 1.091 512 A CA -1.080 50.364 52.037 -0.990 0.000 0.768 512 A CB -0.005 18.945 19.000 -0.082 0.000 1.028 512 A HN 0.544 nan 8.150 nan 0.000 0.498 513 P HA -0.097 nan 4.420 nan 0.000 0.234 513 P C 0.019 177.174 177.300 -0.242 0.000 1.167 513 P CA 0.138 63.096 63.100 -0.237 0.000 0.763 513 P CB -0.058 31.578 31.700 -0.107 0.000 0.835 514 R N -0.768 119.499 120.500 -0.389 0.000 3.251 514 R HA -0.123 3.722 4.340 -0.824 0.000 0.249 514 R C 0.809 176.871 176.300 -0.396 0.000 0.949 514 R CA 0.353 55.967 56.100 -0.810 0.000 0.645 514 R CB -2.202 27.672 30.300 -0.709 0.000 1.065 514 R HN 0.386 nan 8.270 nan 0.000 0.452 515 G N -0.723 108.009 108.800 -0.113 0.000 3.107 515 G HA2 0.391 3.856 3.960 -0.824 0.000 0.232 515 G HA3 0.391 3.856 3.960 -0.824 0.000 0.232 515 G C 0.196 175.176 174.900 0.135 0.000 1.339 515 G CA -0.421 44.690 45.100 0.018 0.000 1.033 515 G HN 0.214 nan 8.290 nan 0.000 0.567 516 R N -1.724 118.831 120.500 0.091 0.000 2.173 516 R HA 0.231 4.076 4.340 -0.824 0.000 0.208 516 R C -0.092 175.963 176.300 -0.410 0.000 1.035 516 R CA 0.562 56.610 56.100 -0.086 0.000 1.004 516 R CB -0.011 30.222 30.300 -0.111 0.000 0.917 516 R HN 0.316 nan 8.270 nan 0.000 0.462 517 F N 1.118 121.087 119.950 0.032 0.000 2.566 517 F HA 0.288 4.319 4.527 -0.826 0.000 0.347 517 F C -1.202 174.638 175.800 0.067 0.000 1.515 517 F CA -1.125 56.682 58.000 -0.322 0.000 1.103 517 F CB 0.986 39.581 39.000 -0.675 0.000 1.385 517 F HN -0.221 nan 8.300 nan 0.000 0.560 518 D N 1.662 122.327 120.400 0.441 0.000 2.347 518 D HA 0.201 4.347 4.640 -0.824 0.000 0.235 518 D C 0.190 176.835 176.300 0.575 0.000 1.149 518 D CA -0.032 54.276 54.000 0.513 0.000 0.850 518 D CB 1.961 43.114 40.800 0.587 0.000 1.061 518 D HN -0.040 nan 8.370 nan 0.000 0.487 519 V N 3.815 124.019 119.914 0.483 0.000 2.509 519 V HA -0.078 3.547 4.120 -0.824 0.000 0.297 519 V C 1.165 177.354 176.094 0.159 0.000 1.014 519 V CA -0.028 62.421 62.300 0.249 0.000 1.127 519 V CB -0.205 31.710 31.823 0.153 0.000 0.925 519 V HN 0.376 nan 8.190 nan 0.000 0.480 520 L N 8.321 129.520 121.223 -0.040 0.000 2.473 520 L HA 0.269 4.114 4.340 -0.824 0.000 0.268 520 L C -1.675 174.998 176.870 -0.329 0.000 1.215 520 L CA -1.267 53.365 54.840 -0.347 0.000 0.823 520 L CB 0.573 42.516 42.059 -0.194 0.000 1.099 520 L HN 0.478 nan 8.230 nan 0.000 0.483 521 P HA 0.207 nan 4.420 nan 0.000 0.282 521 P C -0.913 176.295 177.300 -0.152 0.000 1.249 521 P CA -0.469 62.410 63.100 -0.369 0.000 0.806 521 P CB 0.987 32.282 31.700 -0.674 0.000 0.984 522 L N 2.356 123.586 121.223 0.012 0.000 2.436 522 L HA 0.348 4.193 4.340 -0.824 0.000 0.265 522 L C 0.738 177.674 176.870 0.112 0.000 1.168 522 L CA -0.383 54.524 54.840 0.111 0.000 0.815 522 L CB 0.262 42.423 42.059 0.169 0.000 1.109 522 L HN 0.289 nan 8.230 nan 0.000 0.462 523 L N 4.530 125.841 121.223 0.146 0.000 2.471 523 L HA 0.483 4.329 4.340 -0.824 0.000 0.263 523 L C -1.224 175.613 176.870 -0.055 0.000 0.985 523 L CA -0.295 54.552 54.840 0.012 0.000 0.868 523 L CB 1.050 43.154 42.059 0.075 0.000 1.203 523 L HN 0.516 nan 8.230 nan 0.000 0.429 524 L N 3.937 125.116 121.223 -0.074 0.000 2.329 524 L HA 0.553 4.398 4.340 -0.824 0.000 0.279 524 L C -0.459 176.286 176.870 -0.208 0.000 1.014 524 L CA -0.472 54.319 54.840 -0.081 0.000 0.814 524 L CB 2.062 44.112 42.059 -0.015 0.000 1.257 524 L HN 0.543 nan 8.230 nan 0.000 0.424 525 Q N 2.492 122.183 119.800 -0.181 0.000 2.325 525 Q HA 0.715 4.561 4.340 -0.824 0.000 0.270 525 Q C -1.560 174.275 176.000 -0.274 0.000 1.020 525 Q CA -0.570 55.090 55.803 -0.238 0.000 0.785 525 Q CB 2.274 30.933 28.738 -0.133 0.000 1.259 525 Q HN 0.796 nan 8.270 nan 0.000 0.452 526 A N 3.911 126.488 122.820 -0.406 0.000 2.337 526 A HA 0.385 4.211 4.320 -0.824 0.000 0.329 526 A C 0.316 177.386 177.584 -0.855 0.000 1.146 526 A CA -0.411 51.124 52.037 -0.837 0.000 0.800 526 A CB 0.874 19.608 19.000 -0.444 0.000 1.220 526 A HN 1.091 nan 8.150 nan 0.000 0.472 527 N N 0.468 118.320 118.700 -1.412 0.000 2.678 527 N HA -0.281 3.964 4.740 -0.824 0.000 0.249 527 N C 0.995 176.298 175.510 -0.346 0.000 1.119 527 N CA 1.790 54.479 53.050 -0.601 0.000 0.718 527 N CB -0.523 37.786 38.487 -0.296 0.000 1.060 527 N HN 2.132 nan 8.380 nan 0.000 0.552 528 G N -1.531 107.076 108.800 -0.321 0.000 2.175 528 G HA2 -0.271 3.194 3.960 -0.824 0.000 0.244 528 G HA3 -0.271 3.194 3.960 -0.824 0.000 0.244 528 G C 0.141 174.953 174.900 -0.147 0.000 0.982 528 G CA 0.318 45.314 45.100 -0.174 0.000 0.641 528 G HN 0.509 nan 8.290 nan 0.000 0.527 529 N N 1.107 119.679 118.700 -0.214 0.000 2.347 529 N HA 0.300 4.545 4.740 -0.824 0.000 0.253 529 N C -0.069 175.308 175.510 -0.223 0.000 1.274 529 N CA -0.237 52.723 53.050 -0.149 0.000 0.941 529 N CB 0.252 38.651 38.487 -0.147 0.000 1.200 529 N HN 0.174 nan 8.380 nan 0.000 0.514 530 D N 1.254 121.578 120.400 -0.126 0.000 2.488 530 D HA 0.094 4.239 4.640 -0.824 0.000 0.238 530 D C -1.820 174.276 176.300 -0.339 0.000 1.138 530 D CA -0.263 53.603 54.000 -0.224 0.000 0.873 530 D CB 0.087 40.928 40.800 0.069 0.000 1.183 530 D HN 0.281 nan 8.370 nan 0.000 0.458 531 P HA 0.279 nan 4.420 nan 0.000 0.278 531 P C -0.827 176.252 177.300 -0.369 0.000 1.258 531 P CA -0.515 62.230 63.100 -0.593 0.000 0.811 531 P CB 1.286 32.231 31.700 -1.259 0.000 1.063 532 E N 0.262 120.289 120.200 -0.288 0.000 2.293 532 E HA 0.413 4.269 4.350 -0.824 0.000 0.270 532 E C -0.463 175.900 176.600 -0.395 0.000 0.879 532 E CA -0.923 55.288 56.400 -0.314 0.000 0.756 532 E CB 1.789 31.291 29.700 -0.329 0.000 1.208 532 E HN 0.325 nan 8.360 nan 0.000 0.428 533 L N 2.235 123.172 121.223 -0.477 0.000 2.464 533 L HA 0.387 4.232 4.340 -0.824 0.000 0.264 533 L C -0.663 175.742 176.870 -0.775 0.000 1.199 533 L CA 0.379 54.963 54.840 -0.426 0.000 0.818 533 L CB 0.171 42.066 42.059 -0.273 0.000 1.102 533 L HN 0.519 nan 8.230 nan 0.000 0.473 534 F N -0.030 119.759 119.950 -0.269 0.000 2.639 534 F HA 0.189 3.377 4.527 -2.232 0.000 0.320 534 F C -0.385 175.252 175.800 -0.272 0.000 1.128 534 F CA -0.777 56.965 58.000 -0.430 0.000 1.037 534 F CB 1.633 40.169 39.000 -0.773 0.000 1.288 534 F HN 0.253 nan 8.300 nan 0.000 0.463 535 Q N 3.703 123.489 119.800 -0.023 0.000 2.390 535 Q HA 0.508 4.354 4.340 -0.824 0.000 0.249 535 Q C -0.518 175.605 176.000 0.205 0.000 0.996 535 Q CA -0.202 55.664 55.803 0.105 0.000 0.899 535 Q CB 0.590 29.413 28.738 0.142 0.000 1.216 535 Q HN 0.529 nan 8.270 nan 0.000 0.465 536 I N 6.565 127.301 120.570 0.276 0.000 2.906 536 I HA -0.055 3.621 4.170 -0.824 0.000 0.301 536 I C -1.731 174.527 176.117 0.234 0.000 1.221 536 I CA -1.239 60.257 61.300 0.327 0.000 1.435 536 I CB -0.001 38.103 38.000 0.173 0.000 1.345 536 I HN 0.488 nan 8.210 nan 0.000 0.558 537 P HA -0.036 nan 4.420 nan 0.000 0.258 537 P C -1.905 175.464 177.300 0.115 0.000 1.172 537 P CA -0.759 62.438 63.100 0.162 0.000 0.762 537 P CB -0.022 31.756 31.700 0.131 0.000 0.764 538 P HA -0.231 nan 4.420 nan 0.000 0.216 538 P C 1.414 178.758 177.300 0.073 0.000 1.154 538 P CA 1.569 64.726 63.100 0.095 0.000 0.865 538 P CB -0.220 31.535 31.700 0.092 0.000 0.789 539 E N -0.192 120.047 120.200 0.064 0.000 2.463 539 E HA -0.130 3.726 4.350 -0.824 0.000 0.201 539 E C 1.605 178.231 176.600 0.042 0.000 1.045 539 E CA 0.905 57.334 56.400 0.048 0.000 0.872 539 E CB -0.948 28.776 29.700 0.041 0.000 0.797 539 E HN 0.329 nan 8.360 nan 0.000 0.538 540 L N 0.730 121.983 121.223 0.049 0.000 2.416 540 L HA 0.117 3.963 4.340 -0.824 0.000 0.216 540 L C 0.722 177.616 176.870 0.039 0.000 1.098 540 L CA 0.000 54.863 54.840 0.038 0.000 0.840 540 L CB 0.509 42.586 42.059 0.030 0.000 0.981 540 L HN -0.102 nan 8.230 nan 0.000 0.462 541 V N 2.779 122.721 119.914 0.046 0.000 2.313 541 V HA 0.062 3.687 4.120 -0.824 0.000 0.252 541 V C 0.161 176.290 176.094 0.059 0.000 1.112 541 V CA -0.403 61.924 62.300 0.045 0.000 0.984 541 V CB 0.623 32.474 31.823 0.047 0.000 1.157 541 V HN 0.087 nan 8.190 nan 0.000 0.493 542 L N 5.667 126.925 121.223 0.058 0.000 2.418 542 L HA 0.415 4.261 4.340 -0.824 0.000 0.274 542 L C 0.110 177.015 176.870 0.058 0.000 1.135 542 L CA 0.804 55.670 54.840 0.044 0.000 0.870 542 L CB 0.176 42.253 42.059 0.030 0.000 1.154 542 L HN 0.649 nan 8.230 nan 0.000 0.462 543 E N 3.288 123.504 120.200 0.027 0.000 2.312 543 E HA 0.608 4.464 4.350 -0.824 0.000 0.267 543 E C -1.475 175.084 176.600 -0.068 0.000 0.894 543 E CA -1.026 55.397 56.400 0.038 0.000 0.773 543 E CB 2.499 32.260 29.700 0.103 0.000 1.241 543 E HN 0.413 nan 8.360 nan 0.000 0.432 544 V N 3.231 123.081 119.914 -0.107 0.000 2.409 544 V HA 0.368 3.993 4.120 -0.824 0.000 0.291 544 V C -2.313 173.760 176.094 -0.035 0.000 1.020 544 V CA -1.877 60.320 62.300 -0.172 0.000 0.848 544 V CB 1.446 32.982 31.823 -0.478 0.000 0.990 544 V HN 0.545 nan 8.190 nan 0.000 0.430 545 P HA 0.369 nan 4.420 nan 0.000 0.284 545 P C -0.969 176.367 177.300 0.060 0.000 1.253 545 P CA -0.357 62.738 63.100 -0.008 0.000 0.800 545 P CB 1.225 32.916 31.700 -0.014 0.000 0.961 546 I N 4.262 124.890 120.570 0.097 0.000 2.297 546 I HA 0.270 3.946 4.170 -0.824 0.000 0.291 546 I C 1.154 177.454 176.117 0.306 0.000 1.033 546 I CA -0.388 61.050 61.300 0.230 0.000 1.253 546 I CB 0.022 38.207 38.000 0.309 0.000 1.396 546 I HN 0.386 nan 8.210 nan 0.000 0.476 547 R N 5.332 126.042 120.500 0.351 0.000 2.892 547 R HA 0.532 4.377 4.340 -0.824 0.000 0.265 547 R C -0.900 175.601 176.300 0.335 0.000 1.025 547 R CA -0.670 55.681 56.100 0.418 0.000 0.982 547 R CB 1.885 32.346 30.300 0.268 0.000 1.185 547 R HN 0.519 nan 8.270 nan 0.000 0.484 548 H N 1.520 120.574 119.070 -0.027 0.000 2.472 548 H HA 0.314 4.375 4.556 -0.824 0.000 0.338 548 H C -1.792 173.201 175.328 -0.558 0.000 1.133 548 H CA -2.110 53.631 56.048 -0.512 0.000 1.216 548 H CB 2.439 31.633 29.762 -0.947 0.000 1.497 548 H HN 0.339 nan 8.280 nan 0.000 0.500 549 P HA 0.066 nan 4.420 nan 0.000 0.245 549 P C 0.261 177.299 177.300 -0.437 0.000 1.212 549 P CA 0.804 63.270 63.100 -1.057 0.000 0.774 549 P CB 0.713 31.534 31.700 -1.465 0.000 0.999 550 K N -1.694 118.608 120.400 -0.163 0.000 2.550 550 K HA 0.208 4.033 4.320 -0.824 0.000 0.205 550 K C 0.404 176.943 176.600 -0.103 0.000 1.429 550 K CA -0.045 56.136 56.287 -0.177 0.000 0.997 550 K CB 0.398 32.747 32.500 -0.251 0.000 1.328 550 K HN 0.039 nan 8.250 nan 0.000 0.546 551 F N 2.797 122.517 119.950 -0.384 0.000 2.464 551 F HA 0.032 4.065 4.527 -0.824 0.000 0.353 551 F C 1.180 176.640 175.800 -0.566 0.000 1.191 551 F CA -0.799 56.758 58.000 -0.738 0.000 1.147 551 F CB 0.509 38.636 39.000 -1.454 0.000 1.294 551 F HN 0.034 nan 8.300 nan 0.000 0.583 552 D N 4.830 125.174 120.400 -0.092 0.000 2.133 552 D HA -0.237 3.909 4.640 -0.824 0.000 0.195 552 D C 2.097 178.419 176.300 0.036 0.000 0.997 552 D CA 1.599 55.603 54.000 0.007 0.000 0.840 552 D CB -0.065 40.785 40.800 0.082 0.000 0.947 552 D HN 0.678 nan 8.370 nan 0.000 0.452 553 W N -0.232 121.168 121.300 0.167 0.000 2.468 553 W HA -0.152 4.013 4.660 -0.824 0.000 0.262 553 W C 1.623 178.246 176.519 0.173 0.000 1.241 553 W CA -0.252 57.166 57.345 0.121 0.000 1.232 553 W CB -1.386 28.104 29.460 0.049 0.000 1.124 553 W HN -0.088 nan 8.180 nan 0.000 0.597 554 F N 3.854 123.534 119.950 -0.450 0.000 2.120 554 F HA -0.275 3.758 4.527 -0.824 0.000 0.300 554 F C 2.764 178.582 175.800 0.029 0.000 1.095 554 F CA 3.201 61.016 58.000 -0.309 0.000 1.249 554 F CB -0.446 38.328 39.000 -0.376 0.000 0.995 554 F HN -0.089 nan 8.300 nan 0.000 0.480 555 K N -0.490 119.989 120.400 0.132 0.000 2.160 555 K HA -0.237 3.588 4.320 -0.824 0.000 0.206 555 K C 1.426 178.044 176.600 0.030 0.000 1.047 555 K CA 1.998 58.327 56.287 0.070 0.000 0.930 555 K CB -0.793 31.765 32.500 0.096 0.000 0.720 555 K HN 0.160 nan 8.250 nan 0.000 0.450 556 D N 1.202 121.655 120.400 0.088 0.000 2.351 556 D HA -0.078 4.067 4.640 -0.824 0.000 0.216 556 D C 1.717 178.041 176.300 0.041 0.000 0.968 556 D CA 0.717 54.768 54.000 0.085 0.000 0.899 556 D CB -0.056 40.832 40.800 0.147 0.000 0.907 556 D HN 0.300 nan 8.370 nan 0.000 0.514 557 L N -0.629 120.581 121.223 -0.022 0.000 2.465 557 L HA 0.070 3.916 4.340 -0.824 0.000 0.224 557 L C 1.531 178.368 176.870 -0.055 0.000 1.145 557 L CA 0.519 55.313 54.840 -0.075 0.000 0.834 557 L CB -0.267 41.639 42.059 -0.253 0.000 0.944 557 L HN 0.099 nan 8.230 nan 0.000 0.451 558 G N 0.818 109.585 108.800 -0.054 0.000 2.198 558 G HA2 -0.274 3.192 3.960 -0.824 0.000 0.257 558 G HA3 -0.274 3.192 3.960 -0.824 0.000 0.257 558 G C 0.017 174.859 174.900 -0.096 0.000 1.042 558 G CA -0.129 44.956 45.100 -0.025 0.000 0.791 558 G HN 0.244 nan 8.290 nan 0.000 0.502 559 L N -0.096 121.011 121.223 -0.194 0.000 2.312 559 L HA 0.690 4.536 4.340 -0.824 0.000 0.281 559 L C 0.643 177.304 176.870 -0.348 0.000 1.070 559 L CA -0.611 54.043 54.840 -0.309 0.000 0.805 559 L CB 1.389 43.247 42.059 -0.335 0.000 1.174 559 L HN 0.414 nan 8.230 nan 0.000 0.434 560 K N 2.140 122.146 120.400 -0.657 0.000 2.469 560 K HA 0.525 4.350 4.320 -0.824 0.000 0.254 560 K C -1.808 174.853 176.600 0.102 0.000 0.939 560 K CA -0.938 55.180 56.287 -0.281 0.000 0.812 560 K CB 2.627 34.906 32.500 -0.368 0.000 1.301 560 K HN 0.543 nan 8.250 nan 0.000 0.433 561 W N 3.198 124.541 121.300 0.071 0.000 2.975 561 W HA 0.358 4.527 4.660 -0.818 0.000 0.342 561 W C -1.024 175.618 176.519 0.205 0.000 1.168 561 W CA -0.980 56.477 57.345 0.186 0.000 1.141 561 W CB 1.825 31.284 29.460 -0.002 0.000 1.445 561 W HN 0.718 nan 8.180 nan 0.000 0.560 562 Y N 0.167 120.482 120.300 0.026 0.000 2.301 562 Y HA 0.530 4.589 4.550 -0.818 0.000 0.325 562 Y C 0.987 177.107 175.900 0.367 0.000 1.203 562 Y CA -0.239 57.896 58.100 0.059 0.000 1.255 562 Y CB 0.288 38.641 38.460 -0.179 0.000 1.232 562 Y HN 0.475 nan 8.280 nan 0.000 0.501 563 G N 1.792 110.834 108.800 0.403 0.000 2.448 563 G HA2 -0.055 3.411 3.960 -0.824 0.000 0.218 563 G HA3 -0.055 3.411 3.960 -0.824 0.000 0.218 563 G C -0.242 174.991 174.900 0.555 0.000 1.135 563 G CA 0.197 45.571 45.100 0.457 0.000 0.784 563 G HN 0.548 nan 8.290 nan 0.000 0.543 564 L N 2.287 123.797 121.223 0.479 0.000 2.294 564 L HA 0.495 4.340 4.340 -0.824 0.000 0.283 564 L C -2.373 174.627 176.870 0.216 0.000 1.015 564 L CA -2.562 52.446 54.840 0.279 0.000 0.831 564 L CB 2.026 44.180 42.059 0.158 0.000 1.217 564 L HN -0.175 nan 8.230 nan 0.000 0.420 565 P HA 0.425 nan 4.420 nan 0.000 0.293 565 P C -1.512 175.679 177.300 -0.182 0.000 1.300 565 P CA -0.422 62.556 63.100 -0.203 0.000 0.792 565 P CB 1.630 32.878 31.700 -0.752 0.000 0.925 566 A N 3.896 126.592 122.820 -0.206 0.000 2.599 566 A HA 0.397 4.223 4.320 -0.824 0.000 0.281 566 A C -0.640 176.683 177.584 -0.435 0.000 1.137 566 A CA -0.597 51.256 52.037 -0.307 0.000 0.767 566 A CB 0.817 19.658 19.000 -0.265 0.000 1.266 566 A HN 0.284 nan 8.150 nan 0.000 0.420 567 V N 2.984 122.465 119.914 -0.722 0.000 2.470 567 V HA 0.304 3.929 4.120 -0.824 0.000 0.276 567 V C 1.362 176.998 176.094 -0.764 0.000 1.040 567 V CA 1.153 62.995 62.300 -0.763 0.000 1.008 567 V CB 1.260 32.498 31.823 -0.974 0.000 0.990 567 V HN 1.151 nan 8.190 nan 0.000 0.477 568 S N 2.499 117.960 115.700 -0.399 0.000 2.603 568 S HA 0.038 4.014 4.470 -0.824 0.000 0.232 568 S C 0.866 175.396 174.600 -0.116 0.000 1.016 568 S CA 0.206 58.258 58.200 -0.245 0.000 0.976 568 S CB -0.268 62.826 63.200 -0.178 0.000 0.921 568 S HN 0.899 nan 8.310 nan 0.000 0.516 569 N N 0.279 118.910 118.700 -0.115 0.000 2.203 569 N HA 0.297 4.543 4.740 -0.824 0.000 0.207 569 N C 0.298 175.826 175.510 0.029 0.000 1.130 569 N CA -0.468 52.556 53.050 -0.043 0.000 0.861 569 N CB 0.116 38.560 38.487 -0.072 0.000 1.005 569 N HN 0.295 nan 8.380 nan 0.000 0.507 570 M N 1.037 120.681 119.600 0.073 0.000 2.371 570 M HA 0.346 4.331 4.480 -0.824 0.000 0.301 570 M C -0.631 175.805 176.300 0.226 0.000 1.173 570 M CA -0.789 54.615 55.300 0.174 0.000 1.020 570 M CB 1.951 34.692 32.600 0.235 0.000 1.490 570 M HN 0.085 nan 8.290 nan 0.000 0.485 571 L N 2.216 123.572 121.223 0.222 0.000 2.325 571 L HA 0.511 4.356 4.340 -0.824 0.000 0.281 571 L C -1.465 175.532 176.870 0.212 0.000 1.004 571 L CA -0.952 54.005 54.840 0.194 0.000 0.823 571 L CB 1.348 43.468 42.059 0.102 0.000 1.236 571 L HN 0.541 nan 8.230 nan 0.000 0.415 572 L N 5.097 126.452 121.223 0.220 0.000 2.275 572 L HA 0.471 4.316 4.340 -0.824 0.000 0.288 572 L C -0.531 176.370 176.870 0.051 0.000 1.046 572 L CA 0.344 55.199 54.840 0.025 0.000 0.805 572 L CB 1.279 43.359 42.059 0.035 0.000 1.193 572 L HN 0.707 nan 8.230 nan 0.000 0.426 573 E N 5.974 126.114 120.200 -0.100 0.000 2.191 573 E HA 0.505 4.360 4.350 -0.824 0.000 0.263 573 E C -1.592 174.932 176.600 -0.126 0.000 0.881 573 E CA -0.526 55.836 56.400 -0.063 0.000 0.757 573 E CB 1.166 30.819 29.700 -0.079 0.000 1.147 573 E HN 0.729 nan 8.360 nan 0.000 0.414 574 I N 2.651 123.159 120.570 -0.103 0.000 2.533 574 I HA 0.311 3.986 4.170 -0.824 0.000 0.290 574 I C 0.812 176.698 176.117 -0.384 0.000 1.056 574 I CA -0.732 60.367 61.300 -0.335 0.000 1.057 574 I CB 2.142 39.916 38.000 -0.376 0.000 1.240 574 I HN 0.841 nan 8.210 nan 0.000 0.423 575 G N 4.062 112.551 108.800 -0.518 0.000 2.416 575 G HA2 -0.114 3.351 3.960 -0.824 0.000 0.301 575 G HA3 -0.114 3.351 3.960 -0.824 0.000 0.301 575 G C 1.043 175.993 174.900 0.084 0.000 0.985 575 G CA 0.984 46.013 45.100 -0.118 0.000 0.934 575 G HN 1.639 nan 8.290 nan 0.000 0.513 576 G N -2.192 106.609 108.800 0.001 0.000 2.199 576 G HA2 -0.234 3.231 3.960 -0.824 0.000 0.254 576 G HA3 -0.234 3.231 3.960 -0.824 0.000 0.254 576 G C 0.430 175.306 174.900 -0.039 0.000 0.982 576 G CA 0.440 45.554 45.100 0.024 0.000 0.632 576 G HN 1.259 nan 8.290 nan 0.000 0.529 577 L N 1.083 122.228 121.223 -0.130 0.000 2.312 577 L HA 0.530 4.376 4.340 -0.824 0.000 0.281 577 L C 0.214 176.850 176.870 -0.390 0.000 1.070 577 L CA -0.604 54.039 54.840 -0.329 0.000 0.805 577 L CB 1.138 42.881 42.059 -0.527 0.000 1.174 577 L HN 0.157 nan 8.230 nan 0.000 0.434 578 E N 3.521 123.448 120.200 -0.454 0.000 2.092 578 E HA 0.314 4.170 4.350 -0.824 0.000 0.271 578 E C -1.388 174.953 176.600 -0.432 0.000 0.919 578 E CA -0.344 55.877 56.400 -0.298 0.000 0.760 578 E CB 1.238 30.844 29.700 -0.156 0.000 1.106 578 E HN 0.299 nan 8.360 nan 0.000 0.408 579 F N 1.911 121.836 119.950 -0.042 0.000 2.303 579 F HA 0.081 4.112 4.527 -0.827 0.000 0.368 579 F C 1.513 177.349 175.800 0.060 0.000 1.105 579 F CA -0.499 57.497 58.000 -0.006 0.000 1.153 579 F CB 1.047 40.023 39.000 -0.041 0.000 1.362 579 F HN 0.396 nan 8.300 nan 0.000 0.511 580 S N 1.084 116.901 115.700 0.194 0.000 2.562 580 S HA 0.333 4.309 4.470 -0.824 0.000 0.221 580 S C 0.728 175.460 174.600 0.220 0.000 0.975 580 S CA 0.098 58.403 58.200 0.174 0.000 0.918 580 S CB 0.097 63.371 63.200 0.123 0.000 0.772 580 S HN 0.463 nan 8.310 nan 0.000 0.531 581 A N 1.021 124.020 122.820 0.299 0.000 2.310 581 A HA 0.618 4.444 4.320 -0.824 0.000 0.304 581 A C -0.007 177.813 177.584 0.393 0.000 1.231 581 A CA -0.628 51.623 52.037 0.357 0.000 0.799 581 A CB 0.335 19.598 19.000 0.438 0.000 1.162 581 A HN 1.081 nan 8.150 nan 0.000 0.486 582 C N 0.344 119.832 119.300 0.314 0.000 2.971 582 C HA 0.392 4.357 4.460 -0.824 0.000 0.239 582 C C -2.959 172.185 174.990 0.257 0.000 1.647 582 C CA -1.536 57.632 59.018 0.251 0.000 1.088 582 C CB -0.681 27.235 27.740 0.292 0.000 1.982 582 C HN 0.543 nan 8.230 nan 0.000 0.643 583 P HA 0.279 nan 4.420 nan 0.000 0.264 583 P C -0.504 176.815 177.300 0.032 0.000 1.183 583 P CA 1.131 64.203 63.100 -0.047 0.000 0.763 583 P CB 0.229 31.875 31.700 -0.090 0.000 0.807 584 F N -0.438 119.435 119.950 -0.128 0.000 2.613 584 F HA 0.797 4.831 4.527 -0.822 0.000 0.314 584 F C -0.554 175.144 175.800 -0.169 0.000 1.075 584 F CA -1.225 56.706 58.000 -0.114 0.000 0.945 584 F CB 1.639 40.453 39.000 -0.311 0.000 1.310 584 F HN 0.387 nan 8.300 nan 0.000 0.467 585 S N 0.145 115.894 115.700 0.081 0.000 2.550 585 S HA 0.915 4.890 4.470 -0.824 0.000 0.270 585 S C -0.822 173.743 174.600 -0.058 0.000 1.145 585 S CA -0.057 58.135 58.200 -0.014 0.000 0.852 585 S CB 1.509 64.789 63.200 0.133 0.000 1.119 585 S HN 1.562 nan 8.310 nan 0.000 0.465 586 G N 0.498 109.225 108.800 -0.120 0.000 3.341 586 G HA2 0.718 4.183 3.960 -0.824 0.000 0.186 586 G HA3 0.718 4.183 3.960 -0.824 0.000 0.186 586 G C -1.175 173.781 174.900 0.094 0.000 1.430 586 G CA 0.007 45.002 45.100 -0.175 0.000 0.961 586 G HN 1.344 nan 8.290 nan 0.000 0.767 587 W N -1.661 119.639 121.300 0.001 0.000 2.959 587 W HA 0.778 4.942 4.660 -0.826 0.000 0.358 587 W C -1.904 174.627 176.519 0.019 0.000 1.228 587 W CA -2.194 55.164 57.345 0.021 0.000 1.183 587 W CB 0.421 29.946 29.460 0.109 0.000 1.467 587 W HN 0.407 nan 8.180 nan 0.000 0.578 588 Y N 2.460 123.003 120.300 0.405 0.000 2.301 588 Y HA 0.417 4.473 4.550 -0.824 0.000 0.325 588 Y C 0.878 176.870 175.900 0.153 0.000 1.203 588 Y CA -1.079 57.119 58.100 0.163 0.000 1.255 588 Y CB 1.664 40.133 38.460 0.015 0.000 1.232 588 Y HN 0.403 nan 8.280 nan 0.000 0.501 589 M N 2.312 122.080 119.600 0.280 0.000 2.277 589 M HA 0.306 4.291 4.480 -0.824 0.000 0.350 589 M C 1.140 177.453 176.300 0.022 0.000 1.180 589 M CA 0.160 55.551 55.300 0.152 0.000 1.103 589 M CB 1.206 33.873 32.600 0.111 0.000 1.577 589 M HN 0.898 nan 8.290 nan 0.000 0.459 590 G N 1.072 109.848 108.800 -0.039 0.000 2.469 590 G HA2 -0.274 3.192 3.960 -0.824 0.000 0.219 590 G HA3 -0.274 3.192 3.960 -0.824 0.000 0.219 590 G C 1.200 175.974 174.900 -0.211 0.000 1.150 590 G CA 1.600 46.598 45.100 -0.171 0.000 0.763 590 G HN 0.898 nan 8.290 nan 0.000 0.561 591 T N -0.613 113.862 114.554 -0.133 0.000 2.803 591 T HA -0.105 3.750 4.350 -0.824 0.000 0.269 591 T C 1.920 176.480 174.700 -0.233 0.000 1.052 591 T CA 1.727 63.706 62.100 -0.202 0.000 1.136 591 T CB -0.371 68.350 68.868 -0.246 0.000 0.864 591 T HN 0.529 nan 8.240 nan 0.000 0.467 592 E N 1.033 121.117 120.200 -0.193 0.000 2.065 592 E HA -0.128 3.728 4.350 -0.824 0.000 0.201 592 E C 2.155 178.515 176.600 -0.399 0.000 1.016 592 E CA 1.847 58.141 56.400 -0.177 0.000 0.818 592 E CB -0.402 29.325 29.700 0.044 0.000 0.749 592 E HN 0.619 nan 8.360 nan 0.000 0.453 593 I N 0.239 120.392 120.570 -0.695 0.000 2.206 593 I HA -0.097 3.578 4.170 -0.824 0.000 0.239 593 I C 2.646 178.228 176.117 -0.890 0.000 1.078 593 I CA 1.105 61.714 61.300 -1.152 0.000 1.367 593 I CB -0.622 36.508 38.000 -1.449 0.000 1.078 593 I HN 0.125 nan 8.210 nan 0.000 0.413 594 G N 0.583 109.073 108.800 -0.516 0.000 2.402 594 G HA2 -0.126 3.339 3.960 -0.824 0.000 0.216 594 G HA3 -0.126 3.339 3.960 -0.824 0.000 0.216 594 G C 1.651 176.510 174.900 -0.069 0.000 1.162 594 G CA 0.967 45.973 45.100 -0.157 0.000 0.777 594 G HN 0.224 nan 8.290 nan 0.000 0.539 595 V N 0.191 120.012 119.914 -0.155 0.000 2.374 595 V HA 0.052 3.677 4.120 -0.824 0.000 0.241 595 V C 2.841 178.873 176.094 -0.104 0.000 1.034 595 V CA 1.191 63.423 62.300 -0.114 0.000 1.037 595 V CB -0.289 31.434 31.823 -0.166 0.000 0.682 595 V HN 0.121 nan 8.190 nan 0.000 0.463 596 R N 0.445 120.849 120.500 -0.161 0.000 2.055 596 R HA 0.012 3.858 4.340 -0.824 0.000 0.221 596 R C 2.024 178.271 176.300 -0.087 0.000 1.154 596 R CA 1.321 57.348 56.100 -0.121 0.000 0.975 596 R CB -1.100 29.119 30.300 -0.136 0.000 0.869 596 R HN 0.461 nan 8.270 nan 0.000 0.437 597 D N 0.196 120.468 120.400 -0.214 0.000 2.097 597 D HA -0.151 3.995 4.640 -0.824 0.000 0.195 597 D C 2.069 178.361 176.300 -0.013 0.000 0.989 597 D CA 1.356 55.230 54.000 -0.210 0.000 0.827 597 D CB -0.348 39.984 40.800 -0.780 0.000 0.966 597 D HN 0.340 nan 8.370 nan 0.000 0.456 598 Y N -0.388 119.831 120.300 -0.136 0.000 2.314 598 Y HA -0.049 4.006 4.550 -0.824 0.000 0.294 598 Y C 2.335 178.284 175.900 0.081 0.000 1.119 598 Y CA 0.301 58.404 58.100 0.005 0.000 1.179 598 Y CB 0.288 38.719 38.460 -0.049 0.000 1.025 598 Y HN 0.037 nan 8.280 nan 0.000 0.541 599 C N -1.226 118.185 119.300 0.185 0.000 3.188 599 C HA 0.145 4.111 4.460 -0.824 0.000 0.315 599 C C 0.205 175.239 174.990 0.073 0.000 1.285 599 C CA -0.758 58.334 59.018 0.124 0.000 1.729 599 C CB -0.553 27.235 27.740 0.081 0.000 2.257 599 C HN 0.246 nan 8.230 nan 0.000 0.645 600 D N 2.313 122.743 120.400 0.050 0.000 2.571 600 D HA -0.072 4.073 4.640 -0.824 0.000 0.231 600 D C 1.303 177.634 176.300 0.052 0.000 1.133 600 D CA 0.463 54.481 54.000 0.030 0.000 0.862 600 D CB 0.338 41.151 40.800 0.022 0.000 1.179 600 D HN 0.416 nan 8.370 nan 0.000 0.474 601 N N 0.904 119.625 118.700 0.035 0.000 2.309 601 N HA -0.183 4.062 4.740 -0.824 0.000 0.182 601 N C 0.766 176.299 175.510 0.038 0.000 1.018 601 N CA 1.082 54.157 53.050 0.043 0.000 0.876 601 N CB 0.138 38.645 38.487 0.033 0.000 0.972 601 N HN 0.262 nan 8.380 nan 0.000 0.434 602 S N -0.956 114.762 115.700 0.030 0.000 2.582 602 S HA 0.320 4.296 4.470 -0.824 0.000 0.234 602 S C 0.936 175.549 174.600 0.022 0.000 0.961 602 S CA -0.770 57.443 58.200 0.023 0.000 0.953 602 S CB 0.471 63.684 63.200 0.021 0.000 0.800 602 S HN 0.112 nan 8.310 nan 0.000 0.471 603 R N 0.334 120.861 120.500 0.044 0.000 2.471 603 R HA 0.378 4.224 4.340 -0.824 0.000 0.113 603 R C 0.631 176.946 176.300 0.026 0.000 1.392 603 R CA -0.386 55.750 56.100 0.061 0.000 1.211 603 R CB -1.004 29.384 30.300 0.146 0.000 1.102 603 R HN 0.326 nan 8.270 nan 0.000 0.430 604 Y N 1.743 122.145 120.300 0.171 0.000 2.561 604 Y HA 0.016 4.071 4.550 -0.826 0.000 0.291 604 Y C 0.692 176.673 175.900 0.134 0.000 1.141 604 Y CA 0.796 59.006 58.100 0.183 0.000 1.303 604 Y CB -0.247 38.399 38.460 0.310 0.000 1.015 604 Y HN 0.523 nan 8.280 nan 0.000 0.547 605 N N 1.252 120.089 118.700 0.227 0.000 2.686 605 N HA -0.229 4.016 4.740 -0.824 0.000 0.261 605 N C 0.487 176.092 175.510 0.157 0.000 1.001 605 N CA 0.472 53.614 53.050 0.153 0.000 0.764 605 N CB -0.975 37.572 38.487 0.100 0.000 0.898 605 N HN 0.652 nan 8.380 nan 0.000 0.544 606 I N -2.986 117.689 120.570 0.175 0.000 3.883 606 I HA 0.064 3.740 4.170 -0.824 0.000 0.326 606 I C 1.866 178.074 176.117 0.152 0.000 1.283 606 I CA -0.381 61.004 61.300 0.141 0.000 1.161 606 I CB -0.037 38.017 38.000 0.090 0.000 1.012 606 I HN 0.131 nan 8.210 nan 0.000 0.421 607 L N 1.200 122.531 121.223 0.181 0.000 2.021 607 L HA -0.209 3.636 4.340 -0.824 0.000 0.215 607 L C 2.793 179.854 176.870 0.318 0.000 1.074 607 L CA 1.618 56.604 54.840 0.244 0.000 0.760 607 L CB -0.674 41.507 42.059 0.204 0.000 0.889 607 L HN 0.338 nan 8.230 nan 0.000 0.433 608 E N 0.223 120.586 120.200 0.272 0.000 2.068 608 E HA -0.288 3.567 4.350 -0.824 0.000 0.207 608 E C 2.029 178.672 176.600 0.070 0.000 1.032 608 E CA 2.197 58.705 56.400 0.181 0.000 0.839 608 E CB -0.227 29.541 29.700 0.114 0.000 0.758 608 E HN 0.599 nan 8.360 nan 0.000 0.457 609 E N 0.203 120.441 120.200 0.064 0.000 2.107 609 E HA -0.093 3.763 4.350 -0.824 0.000 0.191 609 E C 2.272 178.876 176.600 0.006 0.000 0.982 609 E CA 0.709 57.113 56.400 0.008 0.000 0.809 609 E CB -0.246 29.460 29.700 0.010 0.000 0.756 609 E HN 0.043 nan 8.360 nan 0.000 0.459 610 V N 1.346 121.323 119.914 0.105 0.000 2.407 610 V HA -0.260 3.366 4.120 -0.824 0.000 0.248 610 V C 2.283 178.464 176.094 0.144 0.000 1.055 610 V CA 1.759 64.183 62.300 0.205 0.000 1.049 610 V CB -0.924 31.101 31.823 0.338 0.000 0.662 610 V HN 0.360 nan 8.190 nan 0.000 0.455 611 A N 0.008 122.917 122.820 0.148 0.000 1.902 611 A HA -0.246 3.579 4.320 -0.824 0.000 0.217 611 A C 2.302 179.823 177.584 -0.106 0.000 1.181 611 A CA 2.019 54.115 52.037 0.097 0.000 0.623 611 A CB -0.448 18.631 19.000 0.131 0.000 0.818 611 A HN 0.555 nan 8.150 nan 0.000 0.443 612 K N -0.310 119.990 120.400 -0.167 0.000 2.032 612 K HA -0.151 3.674 4.320 -0.824 0.000 0.209 612 K C 1.964 178.359 176.600 -0.342 0.000 1.048 612 K CA 1.496 57.640 56.287 -0.237 0.000 0.927 612 K CB -0.160 32.217 32.500 -0.206 0.000 0.712 612 K HN 0.220 nan 8.250 nan 0.000 0.441 613 K N 0.462 120.575 120.400 -0.479 0.000 2.211 613 K HA -0.021 3.805 4.320 -0.824 0.000 0.203 613 K C 1.877 177.902 176.600 -0.958 0.000 1.050 613 K CA 1.120 56.814 56.287 -0.988 0.000 0.945 613 K CB -0.003 31.448 32.500 -1.747 0.000 0.732 613 K HN 0.270 nan 8.250 nan 0.000 0.451 614 M N -0.053 119.262 119.600 -0.474 0.000 2.595 614 M HA -0.053 3.932 4.480 -0.824 0.000 0.248 614 M C -0.351 175.821 176.300 -0.213 0.000 1.119 614 M CA 0.289 55.430 55.300 -0.264 0.000 1.079 614 M CB -0.135 32.455 32.600 -0.016 0.000 1.472 614 M HN 0.012 nan 8.290 nan 0.000 0.501 615 D N 1.694 121.953 120.400 -0.235 0.000 2.689 615 D HA -0.147 3.998 4.640 -0.824 0.000 0.237 615 D C -0.908 175.323 176.300 -0.115 0.000 1.148 615 D CA 0.425 54.318 54.000 -0.179 0.000 0.656 615 D CB -0.786 39.912 40.800 -0.169 0.000 1.050 615 D HN 0.279 nan 8.370 nan 0.000 0.426 616 L N -0.119 121.046 121.223 -0.098 0.000 2.421 616 L HA 0.368 4.213 4.340 -0.824 0.000 0.263 616 L C 0.931 177.733 176.870 -0.113 0.000 1.122 616 L CA -0.724 54.093 54.840 -0.039 0.000 0.804 616 L CB 0.609 42.713 42.059 0.074 0.000 1.150 616 L HN 0.002 nan 8.230 nan 0.000 0.457 617 D N 1.663 122.029 120.400 -0.057 0.000 2.402 617 D HA 0.171 4.317 4.640 -0.824 0.000 0.235 617 D C 0.405 176.589 176.300 -0.193 0.000 1.226 617 D CA 0.234 54.176 54.000 -0.096 0.000 0.918 617 D CB 0.666 41.456 40.800 -0.016 0.000 1.043 617 D HN 0.342 nan 8.370 nan 0.000 0.506 618 M N 2.668 121.985 119.600 -0.471 0.000 2.530 618 M HA 0.149 4.135 4.480 -0.824 0.000 0.231 618 M C 1.653 177.730 176.300 -0.372 0.000 1.180 618 M CA -0.101 54.606 55.300 -0.988 0.000 0.985 618 M CB 0.410 32.258 32.600 -1.253 0.000 1.623 618 M HN 0.237 nan 8.290 nan 0.000 0.475 619 R N 1.655 122.062 120.500 -0.155 0.000 2.073 619 R HA -0.035 3.810 4.340 -0.824 0.000 0.229 619 R C 0.066 176.397 176.300 0.052 0.000 1.120 619 R CA 1.032 57.104 56.100 -0.047 0.000 0.967 619 R CB 0.022 30.300 30.300 -0.036 0.000 0.862 619 R HN 0.352 nan 8.270 nan 0.000 0.436 620 K N -0.581 119.892 120.400 0.122 0.000 2.422 620 K HA 0.233 4.059 4.320 -0.824 0.000 0.251 620 K C 0.469 177.223 176.600 0.257 0.000 0.933 620 K CA -0.433 55.948 56.287 0.157 0.000 0.798 620 K CB 1.773 34.330 32.500 0.095 0.000 1.238 620 K HN -0.144 nan 8.250 nan 0.000 0.428 621 T N -2.170 112.506 114.554 0.203 0.000 2.897 621 T HA -0.194 3.662 4.350 -0.824 0.000 0.271 621 T C 1.473 176.206 174.700 0.056 0.000 1.084 621 T CA 1.529 63.704 62.100 0.124 0.000 1.123 621 T CB -0.544 68.347 68.868 0.039 0.000 0.865 621 T HN 0.587 nan 8.240 nan 0.000 0.496 622 S N 1.771 117.517 115.700 0.078 0.000 2.607 622 S HA 0.027 4.003 4.470 -0.824 0.000 0.224 622 S C 2.024 176.665 174.600 0.068 0.000 0.969 622 S CA 0.435 58.666 58.200 0.050 0.000 0.927 622 S CB -0.547 62.680 63.200 0.044 0.000 0.772 622 S HN 0.757 nan 8.310 nan 0.000 0.533 623 S N 1.918 117.694 115.700 0.126 0.000 2.561 623 S HA 0.193 4.169 4.470 -0.824 0.000 0.225 623 S C 0.947 175.617 174.600 0.117 0.000 0.977 623 S CA -0.049 58.236 58.200 0.143 0.000 0.926 623 S CB -0.969 62.364 63.200 0.221 0.000 0.769 623 S HN 0.564 nan 8.310 nan 0.000 0.533 624 L N 0.865 122.112 121.223 0.040 0.000 3.737 624 L HA -0.180 3.665 4.340 -0.824 0.000 0.418 624 L C 1.620 178.474 176.870 -0.027 0.000 1.216 624 L CA 0.761 55.569 54.840 -0.054 0.000 0.915 624 L CB -2.606 39.441 42.059 -0.021 0.000 1.834 624 L HN 0.748 nan 8.230 nan 0.000 0.943 625 W N 0.176 121.491 121.300 0.025 0.000 2.388 625 W HA -0.125 4.041 4.660 -0.825 0.000 0.294 625 W C 1.736 178.280 176.519 0.042 0.000 1.212 625 W CA 1.241 58.605 57.345 0.031 0.000 1.271 625 W CB -0.710 28.762 29.460 0.020 0.000 1.126 625 W HN 0.260 nan 8.180 nan 0.000 0.535 626 K N 1.029 120.942 120.400 -0.813 0.000 2.097 626 K HA -0.166 3.660 4.320 -0.824 0.000 0.206 626 K C 1.453 177.929 176.600 -0.208 0.000 1.049 626 K CA 2.315 58.234 56.287 -0.615 0.000 0.933 626 K CB -0.355 31.645 32.500 -0.833 0.000 0.717 626 K HN 0.067 nan 8.250 nan 0.000 0.442 627 D N 0.625 120.915 120.400 -0.184 0.000 2.178 627 D HA -0.120 4.026 4.640 -0.824 0.000 0.202 627 D C 1.973 178.278 176.300 0.009 0.000 0.974 627 D CA 0.922 54.876 54.000 -0.078 0.000 0.841 627 D CB 0.066 40.822 40.800 -0.072 0.000 0.953 627 D HN 0.216 nan 8.370 nan 0.000 0.478 628 Q N 0.414 120.248 119.800 0.057 0.000 1.990 628 Q HA -0.063 3.782 4.340 -0.824 0.000 0.200 628 Q C 2.400 178.495 176.000 0.158 0.000 0.980 628 Q CA 1.251 57.124 55.803 0.118 0.000 0.832 628 Q CB -0.256 28.576 28.738 0.157 0.000 0.897 628 Q HN 0.283 nan 8.270 nan 0.000 0.427 629 A N 1.361 124.302 122.820 0.201 0.000 1.892 629 A HA -0.235 3.591 4.320 -0.824 0.000 0.218 629 A C 2.125 179.823 177.584 0.190 0.000 1.188 629 A CA 1.628 53.813 52.037 0.246 0.000 0.631 629 A CB -0.895 18.282 19.000 0.295 0.000 0.822 629 A HN 0.358 nan 8.150 nan 0.000 0.447 630 L N -0.003 121.288 121.223 0.113 0.000 2.043 630 L HA -0.160 3.686 4.340 -0.824 0.000 0.212 630 L C 2.407 179.324 176.870 0.078 0.000 1.075 630 L CA 2.135 57.021 54.840 0.078 0.000 0.752 630 L CB -0.519 41.544 42.059 0.006 0.000 0.891 630 L HN 0.187 nan 8.230 nan 0.000 0.432 631 V N -0.172 119.787 119.914 0.074 0.000 2.255 631 V HA -0.266 3.360 4.120 -0.824 0.000 0.247 631 V C 2.653 178.795 176.094 0.079 0.000 1.051 631 V CA 1.974 64.315 62.300 0.069 0.000 1.018 631 V CB -0.800 31.064 31.823 0.069 0.000 0.641 631 V HN 0.464 nan 8.190 nan 0.000 0.445 632 E N 0.150 120.422 120.200 0.120 0.000 2.023 632 E HA -0.209 3.646 4.350 -0.824 0.000 0.196 632 E C 2.186 178.825 176.600 0.066 0.000 1.003 632 E CA 1.649 58.122 56.400 0.121 0.000 0.809 632 E CB -0.559 29.249 29.700 0.180 0.000 0.755 632 E HN 0.577 nan 8.360 nan 0.000 0.449 633 I N 1.972 122.649 120.570 0.179 0.000 2.121 633 I HA -0.366 3.310 4.170 -0.824 0.000 0.243 633 I C 2.066 178.279 176.117 0.161 0.000 1.047 633 I CA 1.456 62.924 61.300 0.280 0.000 1.308 633 I CB -0.478 37.714 38.000 0.321 0.000 1.015 633 I HN 0.125 nan 8.210 nan 0.000 0.410 634 N N 0.423 119.177 118.700 0.090 0.000 2.459 634 N HA -0.045 4.200 4.740 -0.824 0.000 0.181 634 N C 1.882 177.387 175.510 -0.008 0.000 1.046 634 N CA 1.067 54.138 53.050 0.034 0.000 0.904 634 N CB 0.083 38.580 38.487 0.015 0.000 0.964 634 N HN 0.419 nan 8.380 nan 0.000 0.444 635 I N 0.933 121.465 120.570 -0.063 0.000 2.617 635 I HA -0.127 3.548 4.170 -0.824 0.000 0.256 635 I C 2.340 178.324 176.117 -0.222 0.000 1.167 635 I CA 0.301 61.505 61.300 -0.160 0.000 1.469 635 I CB 0.001 37.831 38.000 -0.284 0.000 1.098 635 I HN 0.034 nan 8.210 nan 0.000 0.436 636 A N 0.268 122.937 122.820 -0.251 0.000 1.872 636 A HA -0.114 3.711 4.320 -0.824 0.000 0.214 636 A C 2.388 180.033 177.584 0.101 0.000 1.187 636 A CA 1.372 53.282 52.037 -0.212 0.000 0.614 636 A CB -0.883 17.876 19.000 -0.401 0.000 0.826 636 A HN 0.171 nan 8.150 nan 0.000 0.442 637 V N 0.412 120.401 119.914 0.125 0.000 2.233 637 V HA -0.303 3.322 4.120 -0.824 0.000 0.247 637 V C 2.606 178.748 176.094 0.079 0.000 1.050 637 V CA 2.200 64.580 62.300 0.132 0.000 1.010 637 V CB -0.908 30.913 31.823 -0.005 0.000 0.637 637 V HN 0.579 nan 8.190 nan 0.000 0.444 638 L N -1.307 119.915 121.223 -0.001 0.000 2.079 638 L HA -0.247 3.599 4.340 -0.824 0.000 0.210 638 L C 2.478 179.400 176.870 0.087 0.000 1.081 638 L CA 2.107 56.949 54.840 0.004 0.000 0.752 638 L CB -0.719 41.337 42.059 -0.007 0.000 0.896 638 L HN 0.475 nan 8.230 nan 0.000 0.433 639 Y N 0.353 120.630 120.300 -0.039 0.000 2.184 639 Y HA -0.212 3.844 4.550 -0.824 0.000 0.290 639 Y C 2.765 178.677 175.900 0.020 0.000 1.129 639 Y CA 1.546 59.610 58.100 -0.060 0.000 1.144 639 Y CB -0.345 38.003 38.460 -0.186 0.000 0.995 639 Y HN 0.033 nan 8.280 nan 0.000 0.513 640 S N 0.579 116.261 115.700 -0.031 0.000 2.365 640 S HA -0.218 3.757 4.470 -0.824 0.000 0.221 640 S C 1.805 176.401 174.600 -0.007 0.000 1.037 640 S CA 1.860 60.031 58.200 -0.049 0.000 1.060 640 S CB -0.935 62.374 63.200 0.182 0.000 0.974 640 S HN 0.460 nan 8.310 nan 0.000 0.427 641 F N 1.868 121.771 119.950 -0.077 0.000 2.120 641 F HA -0.179 3.854 4.527 -0.825 0.000 0.300 641 F C 2.695 178.438 175.800 -0.096 0.000 1.095 641 F CA 1.320 59.290 58.000 -0.050 0.000 1.249 641 F CB -0.854 38.145 39.000 -0.001 0.000 0.995 641 F HN 0.260 nan 8.300 nan 0.000 0.480 642 Q N -0.794 119.046 119.800 0.067 0.000 2.084 642 Q HA -0.161 3.685 4.340 -0.824 0.000 0.202 642 Q C 2.432 178.356 176.000 -0.126 0.000 0.978 642 Q CA 1.817 57.600 55.803 -0.032 0.000 0.844 642 Q CB -0.389 28.328 28.738 -0.036 0.000 0.898 642 Q HN 0.254 nan 8.270 nan 0.000 0.426 643 S N 0.896 116.436 115.700 -0.267 0.000 2.382 643 S HA -0.122 3.853 4.470 -0.824 0.000 0.228 643 S C 0.944 175.436 174.600 -0.180 0.000 1.027 643 S CA 1.262 59.283 58.200 -0.299 0.000 0.991 643 S CB -0.113 62.769 63.200 -0.530 0.000 0.823 643 S HN 0.331 nan 8.310 nan 0.000 0.469 644 D N 0.516 120.817 120.400 -0.165 0.000 2.328 644 D HA 0.155 4.300 4.640 -0.824 0.000 0.226 644 D C 0.140 176.376 176.300 -0.106 0.000 1.066 644 D CA 0.175 54.095 54.000 -0.133 0.000 0.861 644 D CB -0.088 40.613 40.800 -0.166 0.000 0.912 644 D HN 0.091 nan 8.370 nan 0.000 0.521 645 K N -0.660 119.688 120.400 -0.086 0.000 3.012 645 K HA -0.145 3.681 4.320 -0.824 0.000 0.259 645 K C -0.711 175.855 176.600 -0.056 0.000 0.989 645 K CA 0.213 56.462 56.287 -0.064 0.000 0.728 645 K CB -1.699 30.764 32.500 -0.062 0.000 1.260 645 K HN 0.043 nan 8.250 nan 0.000 0.480 646 V N 0.654 120.540 119.914 -0.046 0.000 2.509 646 V HA 0.197 3.823 4.120 -0.824 0.000 0.284 646 V C 0.970 177.126 176.094 0.104 0.000 1.047 646 V CA -0.728 61.572 62.300 -0.000 0.000 0.952 646 V CB 1.810 33.558 31.823 -0.125 0.000 0.988 646 V HN 0.282 nan 8.190 nan 0.000 0.469 647 T N 6.117 120.693 114.554 0.035 0.000 2.928 647 T HA 0.463 4.318 4.350 -0.824 0.000 0.305 647 T C -0.246 174.498 174.700 0.073 0.000 1.035 647 T CA 0.633 62.671 62.100 -0.103 0.000 1.145 647 T CB 0.186 68.794 68.868 -0.434 0.000 0.963 647 T HN 0.593 nan 8.240 nan 0.000 0.545 648 I N 2.232 122.802 120.570 -0.000 0.000 2.908 648 I HA 0.593 4.269 4.170 -0.824 0.000 0.300 648 I C -1.546 174.611 176.117 0.067 0.000 1.385 648 I CA -0.956 60.396 61.300 0.088 0.000 1.004 648 I CB 1.904 39.889 38.000 -0.024 0.000 1.309 648 I HN 0.430 nan 8.210 nan 0.000 0.449 649 V N 5.414 125.440 119.914 0.185 0.000 2.540 649 V HA 0.475 4.100 4.120 -0.824 0.000 0.302 649 V C -1.082 175.069 176.094 0.095 0.000 1.035 649 V CA -0.300 62.100 62.300 0.167 0.000 0.873 649 V CB 2.080 34.093 31.823 0.316 0.000 0.992 649 V HN 0.855 nan 8.190 nan 0.000 0.428 650 D N 4.312 124.738 120.400 0.043 0.000 2.339 650 D HA 0.131 4.277 4.640 -0.824 0.000 0.245 650 D C 1.316 177.589 176.300 -0.046 0.000 1.115 650 D CA 0.167 54.159 54.000 -0.014 0.000 0.917 650 D CB 0.533 41.289 40.800 -0.073 0.000 1.192 650 D HN 0.736 nan 8.370 nan 0.000 0.428 651 H N 0.867 119.873 119.070 -0.107 0.000 2.457 651 H HA -0.181 3.881 4.556 -0.824 0.000 0.297 651 H C 0.813 176.068 175.328 -0.121 0.000 1.092 651 H CA 1.373 57.335 56.048 -0.143 0.000 1.309 651 H CB -0.473 29.150 29.762 -0.231 0.000 1.382 651 H HN 0.530 nan 8.280 nan 0.000 0.535 652 H N 1.122 119.985 119.070 -0.344 0.000 2.284 652 H HA -0.089 3.973 4.556 -0.824 0.000 0.304 652 H C 2.650 177.962 175.328 -0.027 0.000 1.069 652 H CA 1.701 57.657 56.048 -0.153 0.000 1.327 652 H CB -0.380 29.260 29.762 -0.203 0.000 1.387 652 H HN 0.477 nan 8.280 nan 0.000 0.498 653 S N 0.916 116.678 115.700 0.103 0.000 2.383 653 S HA -0.126 3.849 4.470 -0.824 0.000 0.229 653 S C 2.400 177.075 174.600 0.126 0.000 1.030 653 S CA 1.249 59.509 58.200 0.099 0.000 1.002 653 S CB -0.302 62.944 63.200 0.078 0.000 0.829 653 S HN 0.436 nan 8.310 nan 0.000 0.467 654 A N 1.307 124.204 122.820 0.128 0.000 1.898 654 A HA -0.015 3.811 4.320 -0.824 0.000 0.216 654 A C 2.570 180.270 177.584 0.193 0.000 1.181 654 A CA 2.194 54.329 52.037 0.164 0.000 0.620 654 A CB -1.647 17.443 19.000 0.150 0.000 0.819 654 A HN 0.835 nan 8.150 nan 0.000 0.442 655 T N -2.386 112.270 114.554 0.171 0.000 2.857 655 T HA -0.114 3.741 4.350 -0.824 0.000 0.266 655 T C 1.755 176.597 174.700 0.237 0.000 1.048 655 T CA 1.338 63.564 62.100 0.209 0.000 1.139 655 T CB -0.337 68.626 68.868 0.157 0.000 0.874 655 T HN 0.553 nan 8.240 nan 0.000 0.455 656 E N 1.092 121.402 120.200 0.183 0.000 2.058 656 E HA -0.151 3.705 4.350 -0.824 0.000 0.194 656 E C 2.398 179.088 176.600 0.150 0.000 0.997 656 E CA 1.419 57.910 56.400 0.151 0.000 0.801 656 E CB -0.226 29.544 29.700 0.116 0.000 0.746 656 E HN 0.542 nan 8.360 nan 0.000 0.450 657 S N 0.153 115.952 115.700 0.165 0.000 2.368 657 S HA -0.145 3.831 4.470 -0.824 0.000 0.225 657 S C 1.508 176.223 174.600 0.191 0.000 1.030 657 S CA 1.006 59.301 58.200 0.158 0.000 0.999 657 S CB -0.407 62.892 63.200 0.164 0.000 0.844 657 S HN 0.366 nan 8.310 nan 0.000 0.459 658 F N 2.139 122.165 119.950 0.126 0.000 2.216 658 F HA -0.060 3.973 4.527 -0.824 0.000 0.300 658 F C 1.779 177.672 175.800 0.156 0.000 1.085 658 F CA 0.871 58.967 58.000 0.160 0.000 1.326 658 F CB -0.165 38.914 39.000 0.132 0.000 1.027 658 F HN 0.106 nan 8.300 nan 0.000 0.497 659 I N 0.514 121.148 120.570 0.107 0.000 2.252 659 I HA -0.270 3.405 4.170 -0.824 0.000 0.245 659 I C 2.442 178.521 176.117 -0.063 0.000 1.102 659 I CA 1.330 62.639 61.300 0.016 0.000 1.385 659 I CB -1.199 36.866 38.000 0.108 0.000 1.064 659 I HN 0.193 nan 8.210 nan 0.000 0.414 660 K N 0.036 120.433 120.400 -0.005 0.000 2.057 660 K HA -0.272 3.553 4.320 -0.824 0.000 0.207 660 K C 2.298 178.888 176.600 -0.017 0.000 1.049 660 K CA 1.686 57.974 56.287 0.001 0.000 0.931 660 K CB -0.217 32.308 32.500 0.041 0.000 0.714 660 K HN 0.284 nan 8.250 nan 0.000 0.440 661 H N 0.740 119.716 119.070 -0.156 0.000 2.290 661 H HA -0.102 3.960 4.556 -0.824 0.000 0.298 661 H C 2.070 177.244 175.328 -0.256 0.000 1.087 661 H CA 2.410 58.339 56.048 -0.198 0.000 1.291 661 H CB -0.277 29.350 29.762 -0.226 0.000 1.369 661 H HN 0.105 nan 8.280 nan 0.000 0.492 662 M N 0.202 119.439 119.600 -0.605 0.000 2.113 662 M HA -0.259 3.727 4.480 -0.824 0.000 0.255 662 M C 2.142 178.392 176.300 -0.084 0.000 1.073 662 M CA 2.447 57.506 55.300 -0.401 0.000 1.091 662 M CB -0.247 32.179 32.600 -0.290 0.000 1.309 662 M HN 0.502 nan 8.290 nan 0.000 0.407 663 E N -0.478 119.675 120.200 -0.077 0.000 2.268 663 E HA -0.153 3.702 4.350 -0.824 0.000 0.195 663 E C 1.617 178.217 176.600 0.000 0.000 0.995 663 E CA 0.702 57.099 56.400 -0.006 0.000 0.836 663 E CB -0.185 29.498 29.700 -0.028 0.000 0.763 663 E HN 0.522 nan 8.360 nan 0.000 0.491 664 N N 1.052 119.722 118.700 -0.050 0.000 2.109 664 N HA -0.121 4.124 4.740 -0.824 0.000 0.188 664 N C 1.671 177.142 175.510 -0.065 0.000 1.034 664 N CA 0.859 53.892 53.050 -0.030 0.000 0.846 664 N CB -0.129 38.367 38.487 0.016 0.000 1.010 664 N HN 0.149 nan 8.380 nan 0.000 0.425 665 E N 0.395 120.482 120.200 -0.189 0.000 2.085 665 E HA -0.179 3.677 4.350 -0.824 0.000 0.194 665 E C 1.966 178.409 176.600 -0.262 0.000 0.994 665 E CA 0.896 57.130 56.400 -0.277 0.000 0.801 665 E CB -0.500 28.900 29.700 -0.499 0.000 0.743 665 E HN 0.481 nan 8.360 nan 0.000 0.453 666 Y N 1.498 121.705 120.300 -0.156 0.000 2.070 666 Y HA -0.220 3.836 4.550 -0.824 0.000 0.280 666 Y C 2.709 178.559 175.900 -0.082 0.000 1.148 666 Y CA 2.195 60.233 58.100 -0.103 0.000 1.125 666 Y CB -0.264 38.144 38.460 -0.086 0.000 0.975 666 Y HN 0.096 nan 8.280 nan 0.000 0.492 667 R N -1.180 119.360 120.500 0.066 0.000 2.189 667 R HA -0.056 3.790 4.340 -0.824 0.000 0.218 667 R C 1.731 178.022 176.300 -0.014 0.000 1.074 667 R CA 1.550 57.665 56.100 0.025 0.000 0.991 667 R CB -1.112 29.201 30.300 0.022 0.000 0.883 667 R HN 0.336 nan 8.270 nan 0.000 0.457 668 C N -0.057 119.223 119.300 -0.034 0.000 2.513 668 C HA 0.285 4.250 4.460 -0.824 0.000 0.292 668 C C 2.447 177.399 174.990 -0.063 0.000 1.359 668 C CA 0.060 59.058 59.018 -0.034 0.000 1.778 668 C CB -0.344 27.391 27.740 -0.007 0.000 2.180 668 C HN 0.515 nan 8.230 nan 0.000 0.509 669 R N -0.199 120.231 120.500 -0.117 0.000 2.373 669 R HA 0.229 4.075 4.340 -0.824 0.000 0.221 669 R C 1.311 177.500 176.300 -0.185 0.000 0.893 669 R CA 0.882 56.896 56.100 -0.144 0.000 1.049 669 R CB 0.364 30.556 30.300 -0.181 0.000 1.119 669 R HN 0.510 nan 8.270 nan 0.000 0.535 670 G N -0.087 108.588 108.800 -0.207 0.000 2.143 670 G HA2 -0.183 3.282 3.960 -0.824 0.000 0.249 670 G HA3 -0.183 3.282 3.960 -0.824 0.000 0.249 670 G C 0.125 174.785 174.900 -0.401 0.000 0.981 670 G CA 0.097 45.059 45.100 -0.231 0.000 0.665 670 G HN 0.793 nan 8.290 nan 0.000 0.528 671 G N -2.368 106.006 108.800 -0.711 0.000 2.336 671 G HA2 0.547 4.013 3.960 -0.824 0.000 0.300 671 G HA3 0.547 4.013 3.960 -0.824 0.000 0.300 671 G C -0.821 173.625 174.900 -0.758 0.000 1.375 671 G CA 0.474 44.916 45.100 -1.096 0.000 0.885 671 G HN 1.968 nan 8.290 nan 0.000 0.599 672 C N 2.169 121.140 119.300 -0.547 0.000 2.887 672 C HA 0.696 4.662 4.460 -0.824 0.000 0.379 672 C C -2.603 172.259 174.990 -0.212 0.000 1.064 672 C CA -1.146 57.678 59.018 -0.323 0.000 1.282 672 C CB 0.947 28.474 27.740 -0.355 0.000 1.749 672 C HN 0.734 nan 8.230 nan 0.000 0.489 673 P HA 0.445 nan 4.420 nan 0.000 0.271 673 P C -0.623 176.554 177.300 -0.206 0.000 1.216 673 P CA 0.522 63.213 63.100 -0.683 0.000 0.771 673 P CB 1.268 32.371 31.700 -0.995 0.000 0.864 674 A N 2.208 124.983 122.820 -0.076 0.000 2.488 674 A HA 0.434 4.260 4.320 -0.824 0.000 0.298 674 A C -1.192 176.444 177.584 0.087 0.000 1.044 674 A CA -0.523 51.569 52.037 0.091 0.000 0.693 674 A CB 1.282 20.463 19.000 0.301 0.000 1.272 674 A HN 0.460 nan 8.150 nan 0.000 0.402 675 D N 1.975 122.419 120.400 0.072 0.000 2.473 675 D HA 0.151 4.296 4.640 -0.824 0.000 0.226 675 D C 0.717 177.154 176.300 0.228 0.000 1.089 675 D CA -0.537 53.542 54.000 0.131 0.000 0.883 675 D CB 0.347 41.182 40.800 0.058 0.000 1.029 675 D HN 0.605 nan 8.370 nan 0.000 0.517 676 W N 4.104 125.445 121.300 0.068 0.000 2.342 676 W HA -0.219 3.946 4.660 -0.824 0.000 0.297 676 W C 1.410 177.968 176.519 0.065 0.000 1.213 676 W CA 0.995 58.370 57.345 0.049 0.000 1.251 676 W CB 0.155 29.624 29.460 0.015 0.000 1.136 676 W HN 0.283 nan 8.180 nan 0.000 0.526 677 V N -0.242 119.996 119.914 0.539 0.000 2.469 677 V HA -0.307 3.319 4.120 -0.824 0.000 0.251 677 V C 1.526 177.735 176.094 0.192 0.000 1.064 677 V CA 2.034 64.593 62.300 0.431 0.000 1.066 677 V CB -0.948 31.128 31.823 0.422 0.000 0.667 677 V HN 0.301 nan 8.190 nan 0.000 0.461 678 W N -1.289 120.011 121.300 0.000 0.000 2.630 678 W HA 0.226 4.390 4.660 -0.825 0.000 0.271 678 W C 2.189 178.619 176.519 -0.148 0.000 1.244 678 W CA 0.021 57.334 57.345 -0.052 0.000 1.353 678 W CB -0.072 29.379 29.460 -0.014 0.000 1.080 678 W HN 0.080 nan 8.180 nan 0.000 0.594 679 I N -0.153 120.398 120.570 -0.031 0.000 2.406 679 I HA -0.073 3.603 4.170 -0.824 0.000 0.249 679 I C 0.624 176.563 176.117 -0.297 0.000 1.122 679 I CA 0.786 61.949 61.300 -0.228 0.000 1.431 679 I CB -1.498 36.283 38.000 -0.364 0.000 1.087 679 I HN -0.412 nan 8.210 nan 0.000 0.424 680 V N 4.223 123.866 119.914 -0.453 0.000 2.485 680 V HA 0.067 3.693 4.120 -0.824 0.000 0.287 680 V C -1.904 174.017 176.094 -0.289 0.000 1.022 680 V CA -0.965 61.048 62.300 -0.479 0.000 1.067 680 V CB -0.001 31.271 31.823 -0.919 0.000 0.967 680 V HN 0.120 nan 8.190 nan 0.000 0.479 681 P HA 0.162 nan 4.420 nan 0.000 0.269 681 P C -2.019 175.148 177.300 -0.222 0.000 1.215 681 P CA -1.217 61.761 63.100 -0.203 0.000 0.780 681 P CB 0.101 31.680 31.700 -0.202 0.000 0.898 682 P HA 0.080 nan 4.420 nan 0.000 0.253 682 P C -0.150 177.029 177.300 -0.202 0.000 1.260 682 P CA 0.770 63.750 63.100 -0.199 0.000 0.800 682 P CB 0.007 31.589 31.700 -0.197 0.000 1.162 683 M N -4.483 114.951 119.600 -0.277 0.000 2.593 683 M HA 0.551 4.537 4.480 -0.824 0.000 0.290 683 M C -0.173 175.974 176.300 -0.255 0.000 1.244 683 M CA -0.628 54.515 55.300 -0.262 0.000 0.857 683 M CB 1.891 34.317 32.600 -0.290 0.000 1.738 683 M HN -0.368 nan 8.290 nan 0.000 0.461 684 S N 0.568 116.182 115.700 -0.142 0.000 3.477 684 S HA -0.198 3.778 4.470 -0.824 0.000 0.357 684 S C 1.160 175.715 174.600 -0.074 0.000 1.083 684 S CA 0.847 59.010 58.200 -0.060 0.000 1.042 684 S CB -2.081 61.160 63.200 0.068 0.000 0.911 684 S HN 1.226 nan 8.310 nan 0.000 0.490 685 G N 2.378 111.102 108.800 -0.128 0.000 2.766 685 G HA2 -0.390 3.075 3.960 -0.824 0.000 0.222 685 G HA3 -0.390 3.075 3.960 -0.824 0.000 0.222 685 G C 1.458 176.226 174.900 -0.219 0.000 1.225 685 G CA 1.777 46.807 45.100 -0.116 0.000 0.784 685 G HN 1.347 nan 8.290 nan 0.000 0.631 686 S N 0.661 115.963 115.700 -0.663 0.000 2.561 686 S HA 0.074 4.049 4.470 -0.824 0.000 0.225 686 S C 2.134 176.729 174.600 -0.008 0.000 0.977 686 S CA 0.974 58.691 58.200 -0.805 0.000 0.926 686 S CB -0.356 62.172 63.200 -1.121 0.000 0.769 686 S HN 0.803 nan 8.310 nan 0.000 0.533 687 I N 0.557 121.147 120.570 0.034 0.000 3.793 687 I HA 0.218 3.894 4.170 -0.824 0.000 0.315 687 I C 0.513 176.780 176.117 0.249 0.000 1.275 687 I CA -0.199 61.197 61.300 0.160 0.000 1.214 687 I CB -0.579 37.502 38.000 0.135 0.000 1.018 687 I HN 0.196 nan 8.210 nan 0.000 0.439 688 T N -1.152 113.550 114.554 0.247 0.000 2.875 688 T HA 0.425 4.281 4.350 -0.824 0.000 0.284 688 T C -1.512 173.382 174.700 0.323 0.000 0.995 688 T CA -1.930 60.332 62.100 0.270 0.000 1.060 688 T CB 1.452 70.434 68.868 0.190 0.000 0.967 688 T HN -0.067 nan 8.240 nan 0.000 0.476 689 P HA -0.083 nan 4.420 nan 0.000 0.220 689 P C 1.815 179.331 177.300 0.360 0.000 1.148 689 P CA 0.849 64.153 63.100 0.339 0.000 0.803 689 P CB -0.404 31.430 31.700 0.224 0.000 0.782 690 V N -3.796 116.275 119.914 0.262 0.000 2.594 690 V HA -0.212 3.414 4.120 -0.824 0.000 0.253 690 V C 2.305 178.483 176.094 0.141 0.000 1.069 690 V CA 1.291 63.703 62.300 0.185 0.000 1.082 690 V CB -2.237 29.624 31.823 0.063 0.000 0.680 690 V HN -0.110 nan 8.190 nan 0.000 0.469 691 F N 1.732 121.688 119.950 0.011 0.000 2.171 691 F HA -0.138 3.894 4.527 -0.824 0.000 0.300 691 F C 2.445 178.355 175.800 0.183 0.000 1.090 691 F CA 2.157 60.149 58.000 -0.013 0.000 1.293 691 F CB -0.263 38.601 39.000 -0.227 0.000 1.013 691 F HN 0.281 nan 8.300 nan 0.000 0.486 692 H N -1.221 118.131 119.070 0.470 0.000 2.539 692 H HA 0.113 4.175 4.556 -0.824 0.000 0.269 692 H C 0.261 175.822 175.328 0.387 0.000 0.980 692 H CA 0.127 56.422 56.048 0.412 0.000 1.152 692 H CB -0.057 29.938 29.762 0.389 0.000 1.407 692 H HN 0.221 nan 8.280 nan 0.000 0.564 693 Q N 2.103 122.167 119.800 0.440 0.000 2.368 693 Q HA 0.138 3.984 4.340 -0.824 0.000 0.256 693 Q C -0.593 175.634 176.000 0.378 0.000 0.980 693 Q CA -0.377 55.640 55.803 0.356 0.000 0.887 693 Q CB 0.625 29.551 28.738 0.313 0.000 1.221 693 Q HN 0.241 nan 8.270 nan 0.000 0.458 694 E N 3.689 124.060 120.200 0.285 0.000 2.414 694 E HA 0.161 4.017 4.350 -0.824 0.000 0.263 694 E C -0.484 176.243 176.600 0.212 0.000 1.000 694 E CA 0.442 56.968 56.400 0.211 0.000 0.914 694 E CB 0.708 30.509 29.700 0.169 0.000 0.948 694 E HN 0.592 nan 8.360 nan 0.000 0.444 695 M N 2.597 122.336 119.600 0.231 0.000 2.591 695 M HA 0.413 4.398 4.480 -0.824 0.000 0.306 695 M C -0.924 175.488 176.300 0.186 0.000 1.190 695 M CA -0.712 54.734 55.300 0.243 0.000 0.889 695 M CB 1.738 34.527 32.600 0.315 0.000 1.728 695 M HN 0.238 nan 8.290 nan 0.000 0.458 696 L N 1.767 123.110 121.223 0.201 0.000 2.313 696 L HA 0.504 4.350 4.340 -0.824 0.000 0.283 696 L C -0.521 176.433 176.870 0.140 0.000 1.013 696 L CA -0.392 54.571 54.840 0.205 0.000 0.816 696 L CB 1.528 43.770 42.059 0.305 0.000 1.236 696 L HN 0.711 nan 8.230 nan 0.000 0.419 697 N N 3.011 121.789 118.700 0.129 0.000 2.400 697 N HA 0.558 4.804 4.740 -0.824 0.000 0.288 697 N C -1.681 173.902 175.510 0.121 0.000 1.024 697 N CA -0.380 52.679 53.050 0.016 0.000 0.894 697 N CB 1.433 39.945 38.487 0.042 0.000 1.173 697 N HN 0.488 nan 8.380 nan 0.000 0.487 698 Y N 0.081 120.402 120.300 0.035 0.000 2.689 698 Y HA 0.490 4.546 4.550 -0.824 0.000 0.333 698 Y C -1.312 174.593 175.900 0.008 0.000 1.208 698 Y CA -1.301 56.816 58.100 0.028 0.000 1.055 698 Y CB 0.936 39.425 38.460 0.049 0.000 1.304 698 Y HN 0.176 nan 8.280 nan 0.000 0.455 699 R N 2.318 122.940 120.500 0.203 0.000 2.272 699 R HA 0.554 4.399 4.340 -0.824 0.000 0.323 699 R C -1.374 174.992 176.300 0.110 0.000 1.002 699 R CA -0.512 55.638 56.100 0.083 0.000 0.900 699 R CB 1.181 31.510 30.300 0.049 0.000 1.151 699 R HN 0.690 nan 8.270 nan 0.000 0.507 700 L N 0.766 122.035 121.223 0.075 0.000 2.358 700 L HA 0.541 4.386 4.340 -0.824 0.000 0.268 700 L C 0.591 177.470 176.870 0.015 0.000 1.032 700 L CA -0.639 54.243 54.840 0.070 0.000 0.805 700 L CB 2.005 44.106 42.059 0.069 0.000 1.253 700 L HN 0.356 nan 8.230 nan 0.000 0.452 701 T N 1.020 115.590 114.554 0.025 0.000 2.893 701 T HA 0.525 4.381 4.350 -0.824 0.000 0.291 701 T C -2.603 172.130 174.700 0.054 0.000 1.028 701 T CA -1.609 60.496 62.100 0.008 0.000 0.995 701 T CB 1.974 70.850 68.868 0.013 0.000 1.051 701 T HN 0.226 nan 8.240 nan 0.000 0.470 702 P HA 0.314 nan 4.420 nan 0.000 0.269 702 P C -1.153 176.043 177.300 -0.172 0.000 1.215 702 P CA -0.180 62.864 63.100 -0.092 0.000 0.780 702 P CB 0.521 32.150 31.700 -0.119 0.000 0.898 703 S N -0.087 115.455 115.700 -0.263 0.000 2.625 703 S HA 0.675 4.650 4.470 -0.824 0.000 0.271 703 S C -1.373 172.966 174.600 -0.436 0.000 1.161 703 S CA -0.836 57.189 58.200 -0.292 0.000 0.820 703 S CB 0.715 63.829 63.200 -0.143 0.000 1.137 703 S HN 0.134 nan 8.310 nan 0.000 0.470 704 F N 1.176 121.037 119.950 -0.149 0.000 2.420 704 F HA 0.640 4.672 4.527 -0.825 0.000 0.342 704 F C 0.843 176.524 175.800 -0.199 0.000 1.113 704 F CA -0.370 57.536 58.000 -0.156 0.000 1.059 704 F CB 1.489 40.360 39.000 -0.214 0.000 1.128 704 F HN 0.500 nan 8.300 nan 0.000 0.475 705 E N 1.781 121.988 120.200 0.010 0.000 2.359 705 E HA 0.303 4.159 4.350 -0.824 0.000 0.266 705 E C -1.263 175.269 176.600 -0.113 0.000 0.920 705 E CA -0.905 55.424 56.400 -0.119 0.000 0.788 705 E CB 2.113 31.789 29.700 -0.040 0.000 1.279 705 E HN 0.489 nan 8.360 nan 0.000 0.438 706 Y N 0.727 121.037 120.300 0.017 0.000 2.298 706 Y HA 0.164 4.219 4.550 -0.825 0.000 0.329 706 Y C 1.004 176.895 175.900 -0.015 0.000 1.293 706 Y CA -0.158 57.940 58.100 -0.003 0.000 1.388 706 Y CB 0.946 39.392 38.460 -0.024 0.000 1.309 706 Y HN 0.291 nan 8.280 nan 0.000 0.544 707 Q N 0.273 120.157 119.800 0.140 0.000 2.462 707 Q HA 0.553 4.399 4.340 -0.824 0.000 0.285 707 Q C -3.102 172.861 176.000 -0.061 0.000 1.035 707 Q CA -2.455 53.363 55.803 0.026 0.000 0.799 707 Q CB 1.581 30.322 28.738 0.006 0.000 1.452 707 Q HN 0.283 nan 8.270 nan 0.000 0.404 708 P HA 0.057 nan 4.420 nan 0.000 0.268 708 P C -0.870 176.214 177.300 -0.360 0.000 1.208 708 P CA -0.004 62.973 63.100 -0.205 0.000 0.777 708 P CB 0.314 31.904 31.700 -0.184 0.000 0.875 709 D N 2.657 122.727 120.400 -0.549 0.000 2.455 709 D HA -0.012 4.134 4.640 -0.824 0.000 0.241 709 D C -1.234 174.438 176.300 -1.046 0.000 1.138 709 D CA -1.058 52.329 54.000 -1.022 0.000 0.877 709 D CB 0.134 39.940 40.800 -1.657 0.000 1.187 709 D HN 0.209 nan 8.370 nan 0.000 0.451 710 P HA -0.126 nan 4.420 nan 0.000 0.217 710 P C 1.383 178.200 177.300 -0.805 0.000 1.150 710 P CA 1.172 63.684 63.100 -0.980 0.000 0.832 710 P CB -0.115 30.636 31.700 -1.582 0.000 0.787 711 W N 0.294 121.167 121.300 -0.712 0.000 2.425 711 W HA 0.007 4.170 4.660 -0.829 0.000 0.277 711 W C 1.166 177.682 176.519 -0.004 0.000 1.231 711 W CA 0.493 57.697 57.345 -0.234 0.000 1.248 711 W CB -2.294 27.180 29.460 0.024 0.000 1.117 711 W HN -0.162 nan 8.180 nan 0.000 0.568 712 N N 0.401 118.981 118.700 -0.200 0.000 2.571 712 N HA -0.012 4.233 4.740 -0.824 0.000 0.189 712 N C 0.701 176.183 175.510 -0.047 0.000 1.154 712 N CA 1.560 54.568 53.050 -0.069 0.000 0.907 712 N CB 0.024 38.398 38.487 -0.188 0.000 0.977 712 N HN 0.361 nan 8.380 nan 0.000 0.449 713 T N -1.957 112.563 114.554 -0.057 0.000 3.467 713 T HA -0.028 3.828 4.350 -0.824 0.000 0.258 713 T C 0.102 174.805 174.700 0.005 0.000 0.999 713 T CA -0.357 61.714 62.100 -0.050 0.000 1.148 713 T CB 0.029 68.825 68.868 -0.120 0.000 1.186 713 T HN 0.221 nan 8.240 nan 0.000 0.401 714 H N 4.019 123.030 119.070 -0.098 0.000 3.094 714 H HA 0.292 4.357 4.556 -0.819 0.000 0.320 714 H C -0.263 175.004 175.328 -0.103 0.000 1.000 714 H CA -0.160 55.822 56.048 -0.111 0.000 1.413 714 H CB 0.210 29.905 29.762 -0.111 0.000 1.405 714 H HN 0.137 nan 8.280 nan 0.000 0.586 715 V N 3.874 123.433 119.914 -0.592 0.000 2.407 715 V HA 0.252 3.878 4.120 -0.824 0.000 0.278 715 V C 0.140 175.760 176.094 -0.790 0.000 1.037 715 V CA -1.191 60.835 62.300 -0.457 0.000 0.900 715 V CB 0.181 31.905 31.823 -0.165 0.000 0.983 715 V HN 0.689 nan 8.190 nan 0.000 0.459 716 W N 0.000 121.086 121.300 -0.357 0.000 2.388 716 W HA 0.000 4.160 4.660 -0.833 0.000 0.303 716 W CA 0.000 57.240 57.345 -0.175 0.000 1.226 716 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535