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 1zzr_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY 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 0.000 176.574 176.300 0.457 0.000 0.893 299 R CA 0.000 56.302 56.100 0.336 0.000 0.921 299 R CB 0.000 30.542 30.300 0.404 0.000 0.687 300 F N 2.969 122.979 119.950 0.100 0.000 2.313 300 F HA 0.494 4.322 4.527 -1.164 0.000 0.369 300 F C -0.160 175.685 175.800 0.075 0.000 1.109 300 F CA -0.813 57.255 58.000 0.115 0.000 1.132 300 F CB 0.847 39.882 39.000 0.058 0.000 1.291 300 F HN -0.027 nan 8.300 nan 0.000 0.496 301 L N 3.922 125.233 121.223 0.147 0.000 2.399 301 L HA 0.476 4.117 4.340 -1.165 0.000 0.266 301 L C 0.039 176.957 176.870 0.079 0.000 1.114 301 L CA -0.640 54.219 54.840 0.031 0.000 0.804 301 L CB 1.136 43.090 42.059 -0.175 0.000 1.146 301 L HN 0.443 nan 8.230 nan 0.000 0.451 302 K N 1.471 121.905 120.400 0.057 0.000 2.318 302 K HA 0.681 4.302 4.320 -1.165 0.000 0.249 302 K C -1.309 175.305 176.600 0.024 0.000 0.942 302 K CA -0.792 55.524 56.287 0.048 0.000 0.808 302 K CB 2.748 35.265 32.500 0.029 0.000 1.189 302 K HN 0.400 nan 8.250 nan 0.000 0.428 303 V N -0.826 119.078 119.914 -0.017 0.000 2.531 303 V HA 0.540 3.961 4.120 -1.165 0.000 0.301 303 V C -0.722 175.317 176.094 -0.091 0.000 1.034 303 V CA -0.910 61.376 62.300 -0.024 0.000 0.865 303 V CB 1.471 33.285 31.823 -0.014 0.000 0.995 303 V HN 0.751 nan 8.190 nan 0.000 0.424 304 K N 3.811 124.166 120.400 -0.074 0.000 2.156 304 K HA 0.453 4.074 4.320 -1.165 0.000 0.254 304 K C -0.639 175.880 176.600 -0.134 0.000 0.950 304 K CA -0.708 55.459 56.287 -0.202 0.000 0.849 304 K CB 1.622 33.868 32.500 -0.423 0.000 1.100 304 K HN 0.911 nan 8.250 nan 0.000 0.434 305 N N 3.758 122.367 118.700 -0.151 0.000 2.444 305 N HA 0.094 4.135 4.740 -1.165 0.000 0.262 305 N C -0.357 175.121 175.510 -0.054 0.000 0.974 305 N CA -0.381 52.682 53.050 0.020 0.000 0.933 305 N CB 0.508 39.014 38.487 0.032 0.000 1.137 305 N HN 0.667 nan 8.380 nan 0.000 0.498 306 W N 2.060 123.433 121.300 0.121 0.000 3.077 306 W HA 0.126 4.086 4.660 -1.165 0.000 0.245 306 W C 1.976 178.547 176.519 0.086 0.000 1.316 306 W CA -0.110 57.302 57.345 0.112 0.000 1.537 306 W CB 0.301 29.851 29.460 0.149 0.000 1.131 306 W HN 0.664 nan 8.180 nan 0.000 0.695 307 E N -0.272 120.050 120.200 0.202 0.000 2.251 307 E HA -0.087 3.564 4.350 -1.165 0.000 0.194 307 E C 1.730 178.337 176.600 0.011 0.000 0.964 307 E CA 1.604 58.024 56.400 0.034 0.000 0.868 307 E CB 0.197 29.839 29.700 -0.097 0.000 0.828 307 E HN 0.223 nan 8.360 nan 0.000 0.481 308 T N -2.985 111.574 114.554 0.010 0.000 3.003 308 T HA 0.148 3.799 4.350 -1.165 0.000 0.261 308 T C 0.502 175.167 174.700 -0.058 0.000 1.003 308 T CA 0.319 62.408 62.100 -0.019 0.000 0.917 308 T CB 0.437 69.299 68.868 -0.010 0.000 1.084 308 T HN 0.043 nan 8.240 nan 0.000 0.522 309 D N 0.131 120.468 120.400 -0.105 0.000 2.837 309 D HA -0.136 3.805 4.640 -1.165 0.000 0.195 309 D C 0.033 176.233 176.300 -0.167 0.000 1.033 309 D CA 0.686 54.580 54.000 -0.177 0.000 1.021 309 D CB -1.684 39.036 40.800 -0.132 0.000 1.101 309 D HN 0.440 nan 8.370 nan 0.000 0.431 310 V N 1.639 121.480 119.914 -0.121 0.000 2.557 310 V HA 0.053 3.474 4.120 -1.165 0.000 0.301 310 V C 0.894 176.900 176.094 -0.146 0.000 1.026 310 V CA 0.318 62.550 62.300 -0.112 0.000 1.137 310 V CB 1.372 33.143 31.823 -0.087 0.000 0.917 310 V HN -0.043 nan 8.190 nan 0.000 0.484 311 V N 7.110 126.942 119.914 -0.137 0.000 2.459 311 V HA 0.524 3.945 4.120 -1.165 0.000 0.295 311 V C -0.062 175.949 176.094 -0.138 0.000 1.029 311 V CA -0.522 61.693 62.300 -0.142 0.000 0.874 311 V CB 1.671 33.425 31.823 -0.115 0.000 0.985 311 V HN 0.630 nan 8.190 nan 0.000 0.438 312 L N 3.275 124.382 121.223 -0.193 0.000 2.354 312 L HA 0.659 4.300 4.340 -1.165 0.000 0.269 312 L C -0.028 176.811 176.870 -0.052 0.000 1.005 312 L CA -0.453 54.253 54.840 -0.223 0.000 0.819 312 L CB 2.471 44.104 42.059 -0.710 0.000 1.311 312 L HN 0.526 nan 8.230 nan 0.000 0.423 313 T N 0.220 114.844 114.554 0.117 0.000 2.794 313 T HA 0.214 3.865 4.350 -1.165 0.000 0.280 313 T C -0.784 174.102 174.700 0.310 0.000 0.987 313 T CA -0.404 61.811 62.100 0.192 0.000 0.993 313 T CB 1.358 70.330 68.868 0.173 0.000 0.939 313 T HN 0.435 nan 8.240 nan 0.000 0.449 314 D N 2.124 122.683 120.400 0.265 0.000 2.349 314 D HA 0.246 4.187 4.640 -1.165 0.000 0.232 314 D C 0.801 177.124 176.300 0.039 0.000 1.071 314 D CA -0.366 53.745 54.000 0.184 0.000 0.832 314 D CB 1.587 42.548 40.800 0.268 0.000 1.086 314 D HN 0.637 nan 8.370 nan 0.000 0.504 315 T N 1.022 115.470 114.554 -0.177 0.000 2.978 315 T HA -0.046 3.605 4.350 -1.165 0.000 0.248 315 T C 1.920 176.333 174.700 -0.479 0.000 1.018 315 T CA -0.211 61.608 62.100 -0.470 0.000 1.026 315 T CB 0.067 68.587 68.868 -0.580 0.000 1.032 315 T HN 0.249 nan 8.240 nan 0.000 0.485 316 L N 3.396 124.437 121.223 -0.303 0.000 2.129 316 L HA -0.177 3.464 4.340 -1.165 0.000 0.212 316 L C 2.602 179.225 176.870 -0.412 0.000 1.087 316 L CA 2.100 56.781 54.840 -0.265 0.000 0.757 316 L CB -1.005 40.977 42.059 -0.129 0.000 0.896 316 L HN 0.609 nan 8.230 nan 0.000 0.434 317 H N -1.075 117.591 119.070 -0.673 0.000 2.489 317 H HA -0.171 3.686 4.556 -1.165 0.000 0.295 317 H C 1.972 176.951 175.328 -0.580 0.000 1.082 317 H CA 1.608 56.926 56.048 -1.216 0.000 1.295 317 H CB -0.827 28.195 29.762 -1.235 0.000 1.380 317 H HN 0.462 nan 8.280 nan 0.000 0.548 318 L N 0.535 121.096 121.223 -1.102 0.000 2.353 318 L HA -0.093 3.548 4.340 -1.165 0.000 0.220 318 L C 1.870 178.527 176.870 -0.356 0.000 1.133 318 L CA 1.119 55.546 54.840 -0.689 0.000 0.798 318 L CB -0.173 41.513 42.059 -0.622 0.000 0.922 318 L HN 0.216 nan 8.230 nan 0.000 0.445 319 K N -0.630 119.587 120.400 -0.305 0.000 2.417 319 K HA 0.078 3.699 4.320 -1.165 0.000 0.196 319 K C 0.826 177.367 176.600 -0.099 0.000 1.023 319 K CA -0.175 56.014 56.287 -0.164 0.000 1.122 319 K CB 0.412 32.836 32.500 -0.127 0.000 0.850 319 K HN 0.028 nan 8.250 nan 0.000 0.521 320 S N 0.430 116.054 115.700 -0.126 0.000 2.560 320 S HA -0.013 3.758 4.470 -1.165 0.000 0.284 320 S C 1.045 175.640 174.600 -0.009 0.000 1.327 320 S CA 0.187 58.374 58.200 -0.022 0.000 1.055 320 S CB 1.023 64.211 63.200 -0.020 0.000 0.868 320 S HN 0.280 nan 8.310 nan 0.000 0.506 321 T N 4.304 118.871 114.554 0.023 0.000 3.138 321 T HA 0.329 3.980 4.350 -1.165 0.000 0.245 321 T C 0.623 175.337 174.700 0.022 0.000 0.982 321 T CA -0.083 62.026 62.100 0.015 0.000 1.134 321 T CB -0.383 68.494 68.868 0.015 0.000 1.032 321 T HN 0.562 nan 8.240 nan 0.000 0.442 322 L N 1.894 123.135 121.223 0.030 0.000 2.479 322 L HA 0.462 4.103 4.340 -1.165 0.000 0.248 322 L C 0.349 177.240 176.870 0.036 0.000 1.205 322 L CA -0.551 54.306 54.840 0.027 0.000 0.817 322 L CB 0.296 42.366 42.059 0.019 0.000 1.162 322 L HN 0.294 nan 8.230 nan 0.000 0.486 323 E N -0.697 119.521 120.200 0.031 0.000 2.277 323 E HA 0.125 3.776 4.350 -1.165 0.000 0.274 323 E C 0.401 177.025 176.600 0.038 0.000 1.022 323 E CA -0.049 56.372 56.400 0.035 0.000 0.853 323 E CB 1.576 31.294 29.700 0.029 0.000 1.086 323 E HN 0.697 nan 8.360 nan 0.000 0.397 324 T N -0.868 113.713 114.554 0.045 0.000 2.978 324 T HA 0.154 3.805 4.350 -1.165 0.000 0.262 324 T C 1.377 176.101 174.700 0.040 0.000 1.063 324 T CA 0.626 62.754 62.100 0.045 0.000 1.140 324 T CB 0.121 69.023 68.868 0.056 0.000 0.886 324 T HN 0.764 nan 8.240 nan 0.000 0.470 325 G N 0.156 108.979 108.800 0.038 0.000 2.278 325 G HA2 -0.195 3.066 3.960 -1.165 0.000 0.210 325 G HA3 -0.195 3.066 3.960 -1.165 0.000 0.210 325 G C 0.308 175.232 174.900 0.039 0.000 1.000 325 G CA -0.231 44.893 45.100 0.039 0.000 0.635 325 G HN 0.751 nan 8.290 nan 0.000 0.495 326 C N 1.174 120.496 119.300 0.037 0.000 2.345 326 C HA 0.968 4.729 4.460 -1.165 0.000 0.369 326 C C 0.938 175.944 174.990 0.028 0.000 1.273 326 C CA 0.556 59.594 59.018 0.034 0.000 2.310 326 C CB 1.053 28.811 27.740 0.030 0.000 2.219 326 C HN 1.125 nan 8.230 nan 0.000 0.587 327 T N -1.983 112.585 114.554 0.023 0.000 2.787 327 T HA 0.372 4.023 4.350 -1.165 0.000 0.297 327 T C 0.034 174.717 174.700 -0.030 0.000 1.221 327 T CA -0.475 61.630 62.100 0.008 0.000 1.006 327 T CB 1.067 69.958 68.868 0.039 0.000 1.328 327 T HN 0.523 nan 8.240 nan 0.000 0.509 328 E N -0.171 119.964 120.200 -0.109 0.000 2.409 328 E HA -0.017 3.634 4.350 -1.165 0.000 0.198 328 E C 1.378 177.832 176.600 -0.243 0.000 1.024 328 E CA 1.125 57.406 56.400 -0.199 0.000 0.861 328 E CB -0.217 29.304 29.700 -0.299 0.000 0.788 328 E HN 0.585 nan 8.360 nan 0.000 0.521 329 H N -0.981 118.094 119.070 0.008 0.000 2.639 329 H HA 0.395 4.252 4.556 -1.165 0.000 0.267 329 H C 0.235 175.567 175.328 0.006 0.000 0.958 329 H CA 0.216 56.268 56.048 0.006 0.000 1.221 329 H CB 1.063 30.830 29.762 0.007 0.000 1.446 329 H HN 0.109 nan 8.280 nan 0.000 0.512 330 I N 0.509 121.146 120.570 0.112 0.000 2.644 330 I HA 0.180 3.651 4.170 -1.165 0.000 0.291 330 I C -1.141 175.002 176.117 0.043 0.000 1.180 330 I CA -0.713 60.629 61.300 0.070 0.000 1.040 330 I CB 2.038 40.079 38.000 0.069 0.000 1.255 330 I HN 0.018 nan 8.210 nan 0.000 0.422 331 C N 7.790 127.109 119.300 0.031 0.000 2.307 331 C HA 0.538 4.299 4.460 -1.165 0.000 0.340 331 C C 0.765 175.774 174.990 0.031 0.000 1.275 331 C CA -0.463 58.569 59.018 0.024 0.000 1.811 331 C CB 0.367 28.113 27.740 0.009 0.000 2.372 331 C HN 0.847 nan 8.230 nan 0.000 0.531 332 M N 4.998 124.621 119.600 0.038 0.000 2.673 332 M HA 0.202 3.983 4.480 -1.165 0.000 0.334 332 M C 1.795 178.131 176.300 0.060 0.000 1.211 332 M CA 0.001 55.329 55.300 0.048 0.000 0.962 332 M CB 0.137 32.766 32.600 0.048 0.000 1.343 332 M HN 0.988 nan 8.290 nan 0.000 0.511 333 G N 1.241 110.075 108.800 0.056 0.000 2.499 333 G HA2 -0.220 3.041 3.960 -1.165 0.000 0.221 333 G HA3 -0.220 3.041 3.960 -1.165 0.000 0.221 333 G C 1.386 176.355 174.900 0.115 0.000 1.109 333 G CA 1.524 46.669 45.100 0.075 0.000 0.749 333 G HN 0.589 nan 8.290 nan 0.000 0.568 334 S N -0.487 115.276 115.700 0.105 0.000 2.554 334 S HA 0.388 4.159 4.470 -1.165 0.000 0.226 334 S C 0.565 175.250 174.600 0.141 0.000 0.980 334 S CA -0.656 57.626 58.200 0.137 0.000 0.939 334 S CB 0.224 63.485 63.200 0.102 0.000 0.832 334 S HN 0.020 nan 8.310 nan 0.000 0.486 335 I N 2.686 123.329 120.570 0.122 0.000 2.471 335 I HA 0.152 3.623 4.170 -1.165 0.000 0.286 335 I C 1.630 177.841 176.117 0.157 0.000 1.079 335 I CA -0.160 61.208 61.300 0.113 0.000 1.398 335 I CB 0.880 38.929 38.000 0.082 0.000 1.403 335 I HN 0.026 nan 8.210 nan 0.000 0.530 336 V N 7.412 127.428 119.914 0.170 0.000 2.343 336 V HA -0.145 3.276 4.120 -1.165 0.000 0.247 336 V C 1.035 177.225 176.094 0.160 0.000 1.051 336 V CA 1.457 63.895 62.300 0.229 0.000 1.036 336 V CB -0.342 31.598 31.823 0.194 0.000 0.654 336 V HN 0.539 nan 8.190 nan 0.000 0.451 337 L N 1.019 122.295 121.223 0.087 0.000 2.433 337 L HA 0.444 4.085 4.340 -1.165 0.000 0.256 337 L C -2.310 174.603 176.870 0.071 0.000 1.063 337 L CA -1.261 53.623 54.840 0.074 0.000 0.922 337 L CB 0.811 42.858 42.059 -0.020 0.000 1.238 337 L HN 0.177 nan 8.230 nan 0.000 0.466 351 K N 0.875 121.309 120.400 0.057 0.000 2.218 351 K HA -0.164 3.457 4.320 -1.165 0.000 0.205 351 K C 0.963 177.619 176.600 0.094 0.000 1.046 351 K CA 1.614 57.945 56.287 0.074 0.000 0.933 351 K CB 0.035 32.564 32.500 0.049 0.000 0.728 351 K HN 0.457 nan 8.250 nan 0.000 0.454 352 D N 0.782 121.226 120.400 0.074 0.000 2.149 352 D HA -0.109 3.832 4.640 -1.165 0.000 0.201 352 D C 1.873 178.228 176.300 0.092 0.000 0.972 352 D CA 1.108 55.158 54.000 0.083 0.000 0.835 352 D CB -0.051 40.782 40.800 0.055 0.000 0.966 352 D HN 0.310 nan 8.370 nan 0.000 0.476 353 Q N -0.311 119.533 119.800 0.072 0.000 2.245 353 Q HA 0.008 3.649 4.340 -1.165 0.000 0.201 353 Q C 1.896 177.938 176.000 0.070 0.000 0.955 353 Q CA 0.309 56.148 55.803 0.060 0.000 0.870 353 Q CB 0.133 28.897 28.738 0.044 0.000 0.945 353 Q HN 0.164 nan 8.270 nan 0.000 0.461 354 L N 0.006 121.288 121.223 0.099 0.000 2.068 354 L HA -0.050 3.591 4.340 -1.165 0.000 0.204 354 L C 1.995 178.941 176.870 0.127 0.000 1.076 354 L CA 1.496 56.411 54.840 0.125 0.000 0.753 354 L CB -0.644 41.510 42.059 0.159 0.000 0.910 354 L HN 0.115 nan 8.230 nan 0.000 0.439 355 F N 2.057 122.019 119.950 0.020 0.000 2.161 355 F HA -0.082 3.746 4.527 -1.165 0.000 0.300 355 F C -0.620 175.186 175.800 0.011 0.000 1.089 355 F CA 1.524 59.516 58.000 -0.013 0.000 1.282 355 F CB -1.623 37.362 39.000 -0.025 0.000 1.010 355 F HN 0.206 nan 8.300 nan 0.000 0.485 356 P HA -0.184 nan 4.420 nan 0.000 0.216 356 P C 2.168 179.359 177.300 -0.181 0.000 1.153 356 P CA 1.721 64.687 63.100 -0.223 0.000 0.848 356 P CB -0.215 31.460 31.700 -0.042 0.000 0.787 357 L N -0.152 121.027 121.223 -0.073 0.000 1.989 357 L HA -0.182 3.459 4.340 -1.165 0.000 0.211 357 L C 2.901 179.785 176.870 0.022 0.000 1.071 357 L CA 1.937 56.776 54.840 -0.002 0.000 0.749 357 L CB -1.466 40.615 42.059 0.037 0.000 0.890 357 L HN -0.052 nan 8.230 nan 0.000 0.431 358 A N -0.068 122.739 122.820 -0.022 0.000 1.908 358 A HA -0.272 3.349 4.320 -1.165 0.000 0.218 358 A C 2.408 179.955 177.584 -0.061 0.000 1.181 358 A CA 2.115 54.160 52.037 0.013 0.000 0.627 358 A CB -0.510 18.358 19.000 -0.220 0.000 0.818 358 A HN 0.361 nan 8.150 nan 0.000 0.445 359 K N -0.249 119.936 120.400 -0.359 0.000 2.026 359 K HA -0.225 3.396 4.320 -1.165 0.000 0.208 359 K C 2.138 178.707 176.600 -0.053 0.000 1.048 359 K CA 1.708 57.806 56.287 -0.315 0.000 0.929 359 K CB -0.233 31.912 32.500 -0.591 0.000 0.713 359 K HN 0.633 nan 8.250 nan 0.000 0.439 360 E N -0.173 120.011 120.200 -0.027 0.000 2.049 360 E HA -0.254 3.397 4.350 -1.165 0.000 0.198 360 E C 1.937 178.613 176.600 0.126 0.000 1.007 360 E CA 1.584 58.017 56.400 0.054 0.000 0.809 360 E CB -0.287 29.445 29.700 0.054 0.000 0.749 360 E HN 0.346 nan 8.360 nan 0.000 0.450 361 F N 1.534 121.507 119.950 0.038 0.000 2.043 361 F HA -0.220 3.609 4.527 -1.164 0.000 0.297 361 F C 2.096 177.965 175.800 0.116 0.000 1.121 361 F CA 1.702 59.756 58.000 0.090 0.000 1.199 361 F CB -0.588 38.477 39.000 0.109 0.000 0.968 361 F HN 0.022 nan 8.300 nan 0.000 0.478 362 L N -0.038 121.129 121.223 -0.094 0.000 2.042 362 L HA -0.259 3.382 4.340 -1.165 0.000 0.210 362 L C 2.303 179.141 176.870 -0.053 0.000 1.076 362 L CA 1.597 56.390 54.840 -0.078 0.000 0.749 362 L CB -0.989 41.166 42.059 0.160 0.000 0.893 362 L HN 0.154 nan 8.230 nan 0.000 0.432 363 D N -0.009 120.417 120.400 0.044 0.000 2.104 363 D HA -0.219 3.722 4.640 -1.165 0.000 0.194 363 D C 2.299 178.624 176.300 0.043 0.000 0.994 363 D CA 1.656 55.761 54.000 0.175 0.000 0.830 363 D CB -0.240 40.767 40.800 0.345 0.000 0.959 363 D HN 0.590 nan 8.370 nan 0.000 0.452 364 Q N -0.288 119.478 119.800 -0.057 0.000 2.119 364 Q HA -0.191 3.450 4.340 -1.165 0.000 0.201 364 Q C 2.231 178.058 176.000 -0.287 0.000 0.972 364 Q CA 0.927 56.666 55.803 -0.108 0.000 0.847 364 Q CB -0.709 28.031 28.738 0.002 0.000 0.903 364 Q HN 0.350 nan 8.270 nan 0.000 0.433 365 Y N 1.022 120.920 120.300 -0.671 0.000 2.145 365 Y HA -0.239 3.613 4.550 -1.164 0.000 0.286 365 Y C 1.640 177.069 175.900 -0.783 0.000 1.145 365 Y CA 1.320 58.748 58.100 -1.121 0.000 1.148 365 Y CB -0.562 37.088 38.460 -1.351 0.000 0.981 365 Y HN 0.032 nan 8.280 nan 0.000 0.507 366 Y N -0.782 119.062 120.300 -0.759 0.000 2.293 366 Y HA -0.165 3.686 4.550 -1.165 0.000 0.291 366 Y C 3.066 178.734 175.900 -0.386 0.000 1.137 366 Y CA 1.688 59.371 58.100 -0.695 0.000 1.202 366 Y CB -0.678 37.340 38.460 -0.737 0.000 0.990 366 Y HN 0.204 nan 8.280 nan 0.000 0.537 367 S N -0.521 115.119 115.700 -0.101 0.000 2.383 367 S HA -0.192 3.579 4.470 -1.165 0.000 0.227 367 S C 2.339 176.839 174.600 -0.167 0.000 1.026 367 S CA 1.427 59.587 58.200 -0.068 0.000 0.981 367 S CB -0.602 62.476 63.200 -0.203 0.000 0.818 367 S HN 0.598 nan 8.310 nan 0.000 0.472 368 S N 2.004 117.540 115.700 -0.273 0.000 2.399 368 S HA -0.046 3.725 4.470 -1.165 0.000 0.231 368 S C 1.587 176.043 174.600 -0.239 0.000 1.022 368 S CA 1.055 59.130 58.200 -0.208 0.000 0.983 368 S CB -0.940 62.152 63.200 -0.180 0.000 0.803 368 S HN 0.803 nan 8.310 nan 0.000 0.480 369 I N -2.218 118.104 120.570 -0.413 0.000 3.858 369 I HA 0.418 3.889 4.170 -1.165 0.000 0.325 369 I C -0.000 176.008 176.117 -0.182 0.000 1.403 369 I CA -0.582 60.517 61.300 -0.334 0.000 1.169 369 I CB -0.630 37.043 38.000 -0.545 0.000 1.077 369 I HN 0.034 nan 8.210 nan 0.000 0.403 370 K N 1.441 121.771 120.400 -0.116 0.000 3.020 370 K HA -0.188 3.433 4.320 -1.165 0.000 0.266 370 K C 0.330 176.932 176.600 0.003 0.000 1.067 370 K CA 0.806 57.071 56.287 -0.037 0.000 0.780 370 K CB -1.357 31.124 32.500 -0.031 0.000 1.220 370 K HN 0.588 nan 8.250 nan 0.000 0.483 371 R N 0.447 120.956 120.500 0.016 0.000 2.776 371 R HA 0.158 3.799 4.340 -1.165 0.000 0.391 371 R C -0.596 175.797 176.300 0.155 0.000 1.116 371 R CA -0.467 55.683 56.100 0.083 0.000 1.056 371 R CB 0.260 30.625 30.300 0.108 0.000 1.369 371 R HN 0.066 nan 8.270 nan 0.000 0.590 372 F N 0.764 120.731 119.950 0.028 0.000 2.484 372 F HA 0.275 4.102 4.527 -1.165 0.000 0.360 372 F C 1.312 177.199 175.800 0.145 0.000 1.101 372 F CA 0.745 58.802 58.000 0.095 0.000 1.251 372 F CB 0.971 39.989 39.000 0.030 0.000 1.132 372 F HN 0.480 nan 8.300 nan 0.000 0.570 373 G N 3.970 112.445 108.800 -0.541 0.000 2.338 373 G HA2 -0.192 3.069 3.960 -1.165 0.000 0.296 373 G HA3 -0.192 3.069 3.960 -1.165 0.000 0.296 373 G C -0.036 174.714 174.900 -0.251 0.000 1.040 373 G CA 0.438 45.212 45.100 -0.544 0.000 1.004 373 G HN 1.145 nan 8.290 nan 0.000 0.509 374 S N -1.736 113.859 115.700 -0.174 0.000 2.767 374 S HA 0.695 4.466 4.470 -1.165 0.000 0.300 374 S C 1.324 175.831 174.600 -0.156 0.000 1.123 374 S CA 0.102 58.237 58.200 -0.108 0.000 0.992 374 S CB 1.984 65.167 63.200 -0.028 0.000 1.138 374 S HN 0.335 nan 8.310 nan 0.000 0.550 375 K N -0.042 120.295 120.400 -0.105 0.000 2.062 375 K HA 0.018 3.639 4.320 -1.165 0.000 0.205 375 K C 2.261 178.793 176.600 -0.113 0.000 1.051 375 K CA 1.121 57.343 56.287 -0.108 0.000 0.941 375 K CB -0.893 31.568 32.500 -0.065 0.000 0.719 375 K HN 0.710 nan 8.250 nan 0.000 0.440 376 A N 0.868 123.647 122.820 -0.069 0.000 1.892 376 A HA -0.273 3.348 4.320 -1.165 0.000 0.218 376 A C 2.043 179.485 177.584 -0.237 0.000 1.188 376 A CA 2.011 54.029 52.037 -0.031 0.000 0.631 376 A CB -1.128 17.941 19.000 0.115 0.000 0.822 376 A HN 0.650 nan 8.150 nan 0.000 0.447 377 H N -1.348 117.319 119.070 -0.672 0.000 2.290 377 H HA -0.150 3.707 4.556 -1.165 0.000 0.298 377 H C 2.143 177.087 175.328 -0.640 0.000 1.087 377 H CA 1.614 56.899 56.048 -1.273 0.000 1.291 377 H CB -0.102 29.063 29.762 -0.994 0.000 1.369 377 H HN 0.340 nan 8.280 nan 0.000 0.492 378 M N 0.926 120.269 119.600 -0.429 0.000 2.108 378 M HA -0.164 3.617 4.480 -1.165 0.000 0.261 378 M C 1.726 177.910 176.300 -0.194 0.000 1.066 378 M CA 1.231 56.317 55.300 -0.356 0.000 1.107 378 M CB -0.805 31.622 32.600 -0.289 0.000 1.356 378 M HN 0.365 nan 8.290 nan 0.000 0.406 379 D N -0.013 120.300 120.400 -0.145 0.000 2.078 379 D HA -0.176 3.765 4.640 -1.165 0.000 0.193 379 D C 2.006 178.285 176.300 -0.035 0.000 0.990 379 D CA 1.561 55.517 54.000 -0.073 0.000 0.827 379 D CB -0.429 40.345 40.800 -0.043 0.000 0.975 379 D HN 0.271 nan 8.370 nan 0.000 0.451 380 R N 0.460 120.951 120.500 -0.016 0.000 2.117 380 R HA -0.141 3.500 4.340 -1.165 0.000 0.243 380 R C 2.136 178.474 176.300 0.063 0.000 1.143 380 R CA 0.957 57.098 56.100 0.068 0.000 0.968 380 R CB -0.777 29.636 30.300 0.189 0.000 0.863 380 R HN 0.133 nan 8.270 nan 0.000 0.444 381 L N 0.899 122.136 121.223 0.023 0.000 2.042 381 L HA -0.121 3.520 4.340 -1.165 0.000 0.210 381 L C 2.205 179.125 176.870 0.084 0.000 1.076 381 L CA 2.309 57.192 54.840 0.073 0.000 0.749 381 L CB -0.771 41.283 42.059 -0.009 0.000 0.893 381 L HN 0.374 nan 8.230 nan 0.000 0.432 382 E N -0.292 119.909 120.200 0.001 0.000 2.072 382 E HA -0.251 3.400 4.350 -1.165 0.000 0.190 382 E C 2.147 178.731 176.600 -0.026 0.000 0.982 382 E CA 1.561 57.941 56.400 -0.033 0.000 0.803 382 E CB -0.261 29.405 29.700 -0.057 0.000 0.755 382 E HN 0.599 nan 8.360 nan 0.000 0.453 383 E N -0.338 119.863 120.200 0.001 0.000 2.085 383 E HA -0.168 3.483 4.350 -1.165 0.000 0.194 383 E C 1.928 178.540 176.600 0.019 0.000 0.994 383 E CA 1.697 58.106 56.400 0.015 0.000 0.801 383 E CB 0.057 29.782 29.700 0.040 0.000 0.743 383 E HN 0.229 nan 8.360 nan 0.000 0.453 384 V N 2.068 121.997 119.914 0.025 0.000 2.358 384 V HA -0.240 3.181 4.120 -1.165 0.000 0.246 384 V C 2.479 178.555 176.094 -0.031 0.000 1.047 384 V CA 1.771 64.052 62.300 -0.032 0.000 1.035 384 V CB -0.883 30.846 31.823 -0.157 0.000 0.658 384 V HN 0.395 nan 8.190 nan 0.000 0.452 385 N N 0.997 119.691 118.700 -0.010 0.000 2.036 385 N HA -0.231 3.810 4.740 -1.165 0.000 0.195 385 N C 1.872 177.276 175.510 -0.177 0.000 1.037 385 N CA 2.029 54.938 53.050 -0.234 0.000 0.855 385 N CB -0.154 38.047 38.487 -0.477 0.000 1.033 385 N HN 0.508 nan 8.380 nan 0.000 0.423 386 K N 0.637 120.968 120.400 -0.114 0.000 2.009 386 K HA -0.184 3.437 4.320 -1.165 0.000 0.210 386 K C 2.044 178.625 176.600 -0.031 0.000 1.049 386 K CA 1.487 57.729 56.287 -0.075 0.000 0.929 386 K CB -0.305 32.166 32.500 -0.048 0.000 0.714 386 K HN 0.372 nan 8.250 nan 0.000 0.440 387 E N 1.086 121.288 120.200 0.003 0.000 2.097 387 E HA -0.228 3.423 4.350 -1.165 0.000 0.196 387 E C 1.971 178.609 176.600 0.063 0.000 1.000 387 E CA 1.286 57.715 56.400 0.049 0.000 0.804 387 E CB -0.049 29.710 29.700 0.098 0.000 0.740 387 E HN 0.270 nan 8.360 nan 0.000 0.454 388 I N 0.813 121.416 120.570 0.054 0.000 2.163 388 I HA -0.217 3.254 4.170 -1.165 0.000 0.240 388 I C 2.691 178.829 176.117 0.034 0.000 1.081 388 I CA 0.968 62.316 61.300 0.080 0.000 1.353 388 I CB -0.350 37.702 38.000 0.087 0.000 1.054 388 I HN 0.147 nan 8.210 nan 0.000 0.407 389 E N 0.479 120.668 120.200 -0.019 0.000 2.160 389 E HA -0.223 3.428 4.350 -1.165 0.000 0.195 389 E C 2.212 178.806 176.600 -0.011 0.000 0.991 389 E CA 1.504 57.885 56.400 -0.032 0.000 0.810 389 E CB -0.030 29.625 29.700 -0.076 0.000 0.742 389 E HN 0.343 nan 8.360 nan 0.000 0.466 390 S N -0.824 114.875 115.700 -0.002 0.000 2.371 390 S HA -0.057 3.715 4.470 -1.165 0.000 0.219 390 S C 1.880 176.491 174.600 0.018 0.000 1.040 390 S CA 1.617 59.821 58.200 0.006 0.000 0.958 390 S CB -0.151 63.053 63.200 0.006 0.000 0.860 390 S HN 0.391 nan 8.310 nan 0.000 0.487 391 T N -0.651 113.923 114.554 0.034 0.000 3.086 391 T HA 0.242 3.893 4.350 -1.165 0.000 0.250 391 T C 1.009 175.735 174.700 0.043 0.000 1.074 391 T CA 1.035 63.158 62.100 0.038 0.000 0.988 391 T CB -0.156 68.742 68.868 0.050 0.000 0.988 391 T HN 1.077 nan 8.240 nan 0.000 0.530 392 S N -1.228 114.501 115.700 0.049 0.000 3.146 392 S HA -0.224 3.547 4.470 -1.165 0.000 0.285 392 S C 0.316 174.965 174.600 0.082 0.000 1.293 392 S CA 1.450 59.682 58.200 0.054 0.000 1.137 392 S CB -2.740 60.479 63.200 0.033 0.000 1.357 392 S HN 1.114 nan 8.310 nan 0.000 0.678 393 T N -0.520 114.104 114.554 0.116 0.000 2.649 393 T HA 0.655 4.306 4.350 -1.165 0.000 0.305 393 T C -1.648 173.226 174.700 0.289 0.000 1.409 393 T CA 0.057 62.258 62.100 0.168 0.000 1.021 393 T CB 1.002 69.892 68.868 0.038 0.000 1.726 393 T HN 1.582 nan 8.240 nan 0.000 0.475 394 Y N -0.843 119.468 120.300 0.018 0.000 2.779 394 Y HA 0.783 4.636 4.550 -1.163 0.000 0.340 394 Y C -1.819 174.100 175.900 0.031 0.000 1.252 394 Y CA -1.249 56.873 58.100 0.037 0.000 1.072 394 Y CB 0.789 39.291 38.460 0.069 0.000 1.343 394 Y HN 0.482 nan 8.280 nan 0.000 0.450 395 Q N 1.890 121.726 119.800 0.060 0.000 2.377 395 Q HA 0.552 4.193 4.340 -1.165 0.000 0.271 395 Q C -1.161 174.890 176.000 0.084 0.000 1.077 395 Q CA -0.912 54.871 55.803 -0.033 0.000 0.820 395 Q CB 3.166 31.924 28.738 0.034 0.000 1.347 395 Q HN 0.781 nan 8.270 nan 0.000 0.444 396 L N 1.398 122.640 121.223 0.031 0.000 2.375 396 L HA 0.367 4.008 4.340 -1.165 0.000 0.271 396 L C 0.689 177.605 176.870 0.077 0.000 1.107 396 L CA -0.867 54.042 54.840 0.114 0.000 0.806 396 L CB 0.399 42.503 42.059 0.075 0.000 1.146 396 L HN 0.202 nan 8.230 nan 0.000 0.447 397 K N 1.163 121.606 120.400 0.071 0.000 2.180 397 K HA 0.045 3.666 4.320 -1.165 0.000 0.251 397 K C 0.539 177.130 176.600 -0.015 0.000 1.014 397 K CA -0.289 56.013 56.287 0.025 0.000 0.913 397 K CB 0.586 33.089 32.500 0.005 0.000 1.008 397 K HN 0.473 nan 8.250 nan 0.000 0.490 398 D N 0.613 121.001 120.400 -0.021 0.000 2.144 398 D HA -0.145 3.796 4.640 -1.165 0.000 0.199 398 D C 1.654 177.921 176.300 -0.055 0.000 0.984 398 D CA 1.924 55.899 54.000 -0.041 0.000 0.834 398 D CB -0.252 40.529 40.800 -0.032 0.000 0.955 398 D HN 0.720 nan 8.370 nan 0.000 0.465 399 T N -0.616 113.899 114.554 -0.065 0.000 2.759 399 T HA -0.177 3.474 4.350 -1.165 0.000 0.269 399 T C 1.808 176.395 174.700 -0.189 0.000 1.042 399 T CA 1.241 63.286 62.100 -0.090 0.000 1.140 399 T CB -0.363 68.458 68.868 -0.079 0.000 0.864 399 T HN 0.219 nan 8.240 nan 0.000 0.455 400 E N 0.682 120.722 120.200 -0.266 0.000 2.107 400 E HA 0.084 3.735 4.350 -1.165 0.000 0.191 400 E C 2.063 178.721 176.600 0.097 0.000 0.982 400 E CA 0.609 56.902 56.400 -0.178 0.000 0.809 400 E CB -0.255 29.433 29.700 -0.020 0.000 0.756 400 E HN 0.296 nan 8.360 nan 0.000 0.459 401 L N 1.191 122.406 121.223 -0.013 0.000 1.994 401 L HA -0.176 3.465 4.340 -1.165 0.000 0.208 401 L C 2.044 178.872 176.870 -0.070 0.000 1.071 401 L CA 1.638 56.423 54.840 -0.092 0.000 0.745 401 L CB -0.286 41.686 42.059 -0.145 0.000 0.892 401 L HN 0.119 nan 8.230 nan 0.000 0.431 402 I N -1.700 118.852 120.570 -0.029 0.000 2.163 402 I HA -0.359 3.112 4.170 -1.165 0.000 0.243 402 I C 2.426 178.612 176.117 0.116 0.000 1.085 402 I CA 1.851 63.153 61.300 0.003 0.000 1.347 402 I CB -0.525 37.477 38.000 0.002 0.000 1.044 402 I HN 0.375 nan 8.210 nan 0.000 0.408 403 Y N 1.678 122.012 120.300 0.057 0.000 2.181 403 Y HA -0.184 3.667 4.550 -1.165 0.000 0.288 403 Y C 2.387 178.429 175.900 0.236 0.000 1.146 403 Y CA 1.681 59.884 58.100 0.170 0.000 1.164 403 Y CB -0.737 37.782 38.460 0.099 0.000 0.982 403 Y HN 0.079 nan 8.280 nan 0.000 0.515 404 G N -0.196 108.748 108.800 0.240 0.000 2.422 404 G HA2 -0.236 3.025 3.960 -1.165 0.000 0.218 404 G HA3 -0.236 3.025 3.960 -1.165 0.000 0.218 404 G C 1.775 176.618 174.900 -0.094 0.000 1.146 404 G CA 0.895 46.020 45.100 0.041 0.000 0.769 404 G HN 0.611 nan 8.290 nan 0.000 0.547 405 A N 0.897 123.668 122.820 -0.082 0.000 1.873 405 A HA 0.047 3.668 4.320 -1.165 0.000 0.215 405 A C 2.293 179.927 177.584 0.082 0.000 1.186 405 A CA 1.826 53.816 52.037 -0.079 0.000 0.616 405 A CB -0.334 18.620 19.000 -0.076 0.000 0.823 405 A HN 0.345 nan 8.150 nan 0.000 0.442 406 K N -1.285 119.209 120.400 0.157 0.000 2.097 406 K HA -0.176 3.445 4.320 -1.165 0.000 0.206 406 K C 1.899 178.635 176.600 0.226 0.000 1.049 406 K CA 1.717 58.191 56.287 0.312 0.000 0.933 406 K CB -0.289 32.419 32.500 0.347 0.000 0.717 406 K HN 0.624 nan 8.250 nan 0.000 0.442 407 H N -0.160 118.863 119.070 -0.078 0.000 2.470 407 H HA 0.077 3.934 4.556 -1.165 0.000 0.289 407 H C 1.859 177.086 175.328 -0.168 0.000 1.033 407 H CA 1.067 56.968 56.048 -0.246 0.000 1.331 407 H CB -0.026 29.465 29.762 -0.452 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.545 408 A N 0.271 123.041 122.820 -0.083 0.000 1.933 408 A HA -0.187 3.434 4.320 -1.165 0.000 0.218 408 A C 2.015 179.683 177.584 0.141 0.000 1.175 408 A CA 1.335 53.244 52.037 -0.213 0.000 0.628 408 A CB -0.837 17.651 19.000 -0.853 0.000 0.814 408 A HN 0.581 nan 8.150 nan 0.000 0.444 409 W N 0.920 122.276 121.300 0.093 0.000 2.379 409 W HA -0.083 3.880 4.660 -1.161 0.000 0.307 409 W C 2.301 178.769 176.519 -0.085 0.000 1.200 409 W CA 1.379 58.765 57.345 0.067 0.000 1.297 409 W CB -0.732 28.742 29.460 0.022 0.000 1.140 409 W HN 0.355 nan 8.180 nan 0.000 0.507 410 R N 0.331 120.759 120.500 -0.119 0.000 2.117 410 R HA -0.192 3.449 4.340 -1.165 0.000 0.243 410 R C 1.491 177.598 176.300 -0.322 0.000 1.143 410 R CA 1.879 57.647 56.100 -0.553 0.000 0.968 410 R CB -0.480 29.097 30.300 -1.205 0.000 0.863 410 R HN 0.110 nan 8.270 nan 0.000 0.444 411 N N 0.100 118.689 118.700 -0.185 0.000 2.398 411 N HA 0.027 4.068 4.740 -1.165 0.000 0.188 411 N C -0.399 175.067 175.510 -0.072 0.000 1.122 411 N CA 0.547 53.517 53.050 -0.133 0.000 0.866 411 N CB 0.619 39.042 38.487 -0.106 0.000 0.970 411 N HN 0.137 nan 8.380 nan 0.000 0.462 412 A N 1.303 124.130 122.820 0.012 0.000 2.639 412 A HA 0.139 3.760 4.320 -1.165 0.000 0.295 412 A C 1.480 179.039 177.584 -0.041 0.000 1.443 412 A CA -0.149 51.890 52.037 0.004 0.000 1.117 412 A CB -0.302 18.735 19.000 0.063 0.000 1.098 412 A HN 0.281 nan 8.150 nan 0.000 0.552 413 S N 2.607 118.245 115.700 -0.103 0.000 2.465 413 S HA -0.190 3.581 4.470 -1.165 0.000 0.241 413 S C 1.465 176.005 174.600 -0.099 0.000 1.000 413 S CA 1.346 59.484 58.200 -0.103 0.000 0.964 413 S CB -0.232 62.874 63.200 -0.155 0.000 0.763 413 S HN 0.760 nan 8.310 nan 0.000 0.512 414 R N -0.515 119.892 120.500 -0.155 0.000 2.317 414 R HA 0.271 3.912 4.340 -1.165 0.000 0.208 414 R C 0.131 176.408 176.300 -0.038 0.000 0.914 414 R CA 0.019 56.029 56.100 -0.149 0.000 1.060 414 R CB -0.056 29.962 30.300 -0.470 0.000 1.015 414 R HN 0.433 nan 8.270 nan 0.000 0.498 415 C N 0.593 119.870 119.300 -0.038 0.000 2.265 415 C HA 0.224 3.985 4.460 -1.165 0.000 0.332 415 C C 1.914 176.874 174.990 -0.051 0.000 1.248 415 C CA -0.667 58.358 59.018 0.011 0.000 1.727 415 C CB 0.601 28.406 27.740 0.109 0.000 2.348 415 C HN 0.269 nan 8.230 nan 0.000 0.519 416 V N 5.900 125.746 119.914 -0.114 0.000 3.129 416 V HA 0.180 3.601 4.120 -1.165 0.000 0.259 416 V C 1.814 177.972 176.094 0.106 0.000 1.116 416 V CA 2.197 64.356 62.300 -0.234 0.000 1.127 416 V CB -0.135 31.561 31.823 -0.210 0.000 0.742 416 V HN 1.071 nan 8.190 nan 0.000 0.474 417 G N -0.674 108.199 108.800 0.121 0.000 3.448 417 G HA2 0.053 3.314 3.960 -1.165 0.000 0.261 417 G HA3 0.053 3.314 3.960 -1.165 0.000 0.261 417 G C 1.186 176.128 174.900 0.069 0.000 1.173 417 G CA -0.360 44.820 45.100 0.134 0.000 0.835 417 G HN 0.434 nan 8.290 nan 0.000 0.534 418 R N -0.142 120.348 120.500 -0.017 0.000 2.328 418 R HA 0.128 3.769 4.340 -1.165 0.000 0.207 418 R C 1.934 177.706 176.300 -0.880 0.000 1.056 418 R CA 0.117 55.919 56.100 -0.496 0.000 1.016 418 R CB -0.127 29.978 30.300 -0.325 0.000 0.872 418 R HN 0.446 nan 8.270 nan 0.000 0.471 419 I N 0.926 121.115 120.570 -0.634 0.000 2.916 419 I HA -0.218 3.253 4.170 -1.165 0.000 0.267 419 I C 1.065 177.009 176.117 -0.287 0.000 1.263 419 I CA 1.162 62.200 61.300 -0.437 0.000 1.471 419 I CB 0.180 38.133 38.000 -0.080 0.000 1.089 419 I HN 0.205 nan 8.210 nan 0.000 0.468 420 Q N 0.433 120.007 119.800 -0.376 0.000 2.360 420 Q HA -0.083 3.558 4.340 -1.165 0.000 0.202 420 Q C 1.633 177.112 176.000 -0.868 0.000 0.915 420 Q CA 0.301 55.876 55.803 -0.381 0.000 0.943 420 Q CB -0.221 28.472 28.738 -0.076 0.000 1.064 420 Q HN 0.764 nan 8.270 nan 0.000 0.511 421 W N 1.542 122.032 121.300 -1.351 0.000 2.304 421 W HA -0.268 3.693 4.660 -1.166 0.000 0.315 421 W C 1.473 177.626 176.519 -0.610 0.000 1.233 421 W CA 1.746 58.182 57.345 -1.515 0.000 1.261 421 W CB -1.444 27.331 29.460 -1.143 0.000 1.150 421 W HN 0.192 nan 8.180 nan 0.000 0.494 422 S N 1.071 115.711 115.700 -1.767 0.000 2.474 422 S HA -0.113 3.658 4.470 -1.165 0.000 0.235 422 S C 1.528 175.777 174.600 -0.585 0.000 0.997 422 S CA 1.157 58.493 58.200 -1.439 0.000 0.949 422 S CB -0.570 61.726 63.200 -1.505 0.000 0.766 422 S HN 0.421 nan 8.310 nan 0.000 0.517 423 K N 0.661 120.830 120.400 -0.384 0.000 2.458 423 K HA 0.274 3.895 4.320 -1.165 0.000 0.194 423 K C -0.021 176.585 176.600 0.010 0.000 1.024 423 K CA -0.357 55.847 56.287 -0.138 0.000 1.108 423 K CB -0.193 32.269 32.500 -0.063 0.000 0.846 423 K HN 0.325 nan 8.250 nan 0.000 0.518 424 L N 2.267 123.543 121.223 0.089 0.000 2.559 424 L HA -0.063 3.578 4.340 -1.165 0.000 0.274 424 L C -0.006 176.846 176.870 -0.030 0.000 1.205 424 L CA 0.508 55.440 54.840 0.153 0.000 0.907 424 L CB 0.323 42.553 42.059 0.285 0.000 1.153 424 L HN 0.033 nan 8.230 nan 0.000 0.490 425 Q N 3.943 123.678 119.800 -0.107 0.000 2.296 425 Q HA 0.432 4.073 4.340 -1.165 0.000 0.257 425 Q C -1.379 174.279 176.000 -0.570 0.000 0.942 425 Q CA -0.273 55.322 55.803 -0.347 0.000 0.939 425 Q CB 1.083 29.591 28.738 -0.383 0.000 1.198 425 Q HN 0.528 nan 8.270 nan 0.000 0.429 426 V N 5.780 125.364 119.914 -0.550 0.000 2.394 426 V HA 0.426 3.847 4.120 -1.165 0.000 0.282 426 V C -0.664 175.045 176.094 -0.642 0.000 1.031 426 V CA -0.538 61.472 62.300 -0.482 0.000 0.881 426 V CB 0.471 32.138 31.823 -0.260 0.000 0.982 426 V HN 0.637 nan 8.190 nan 0.000 0.451 427 F N 2.559 122.374 119.950 -0.224 0.000 2.361 427 F HA 0.366 4.198 4.527 -1.158 0.000 0.364 427 F C 0.453 176.073 175.800 -0.300 0.000 1.117 427 F CA -1.171 56.690 58.000 -0.232 0.000 1.071 427 F CB 1.078 39.950 39.000 -0.213 0.000 1.188 427 F HN 0.435 nan 8.300 nan 0.000 0.464 428 D N 3.272 123.616 120.400 -0.095 0.000 2.344 428 D HA 0.324 4.265 4.640 -1.165 0.000 0.253 428 D C 0.237 176.344 176.300 -0.322 0.000 1.255 428 D CA 0.227 54.105 54.000 -0.203 0.000 0.894 428 D CB 1.086 41.814 40.800 -0.119 0.000 1.067 428 D HN 0.618 nan 8.370 nan 0.000 0.492 429 A N 4.709 127.157 122.820 -0.619 0.000 2.630 429 A HA 0.151 3.772 4.320 -1.165 0.000 0.290 429 A C 1.709 178.987 177.584 -0.509 0.000 1.267 429 A CA -0.389 51.027 52.037 -1.035 0.000 0.950 429 A CB 0.035 17.892 19.000 -1.904 0.000 1.144 429 A HN 0.542 nan 8.150 nan 0.000 0.527 430 R N 0.626 120.955 120.500 -0.284 0.000 2.193 430 R HA -0.120 3.521 4.340 -1.165 0.000 0.229 430 R C 0.929 177.188 176.300 -0.068 0.000 1.110 430 R CA 1.387 57.396 56.100 -0.151 0.000 0.988 430 R CB -0.034 30.221 30.300 -0.075 0.000 0.871 430 R HN 0.689 nan 8.270 nan 0.000 0.458 431 D N -0.439 119.954 120.400 -0.011 0.000 2.349 431 D HA -0.067 3.874 4.640 -1.165 0.000 0.224 431 D C 0.403 176.792 176.300 0.148 0.000 1.029 431 D CA -0.157 53.890 54.000 0.077 0.000 0.879 431 D CB -0.535 40.327 40.800 0.104 0.000 0.906 431 D HN -0.004 nan 8.370 nan 0.000 0.528 432 C N 0.930 120.321 119.300 0.152 0.000 2.679 432 C HA 0.391 4.152 4.460 -1.165 0.000 0.417 432 C C 1.856 177.025 174.990 0.300 0.000 1.302 432 C CA 0.941 60.130 59.018 0.285 0.000 1.973 432 C CB 0.117 28.068 27.740 0.352 0.000 2.715 432 C HN 0.610 nan 8.230 nan 0.000 0.628 433 T N -0.459 114.301 114.554 0.344 0.000 3.028 433 T HA 0.250 3.901 4.350 -1.165 0.000 0.262 433 T C 0.241 175.107 174.700 0.276 0.000 0.916 433 T CA 0.598 62.910 62.100 0.352 0.000 0.873 433 T CB -0.165 68.836 68.868 0.222 0.000 1.232 433 T HN 0.893 nan 8.240 nan 0.000 0.529 434 T N -1.628 113.076 114.554 0.250 0.000 2.864 434 T HA 0.814 4.465 4.350 -1.165 0.000 0.289 434 T C 1.397 176.189 174.700 0.153 0.000 1.082 434 T CA -0.166 62.040 62.100 0.177 0.000 1.009 434 T CB 1.427 70.406 68.868 0.185 0.000 1.234 434 T HN 0.123 nan 8.240 nan 0.000 0.526 435 A N -0.151 122.747 122.820 0.130 0.000 1.969 435 A HA 0.015 3.636 4.320 -1.165 0.000 0.218 435 A C 1.945 179.472 177.584 -0.095 0.000 1.169 435 A CA 1.592 53.672 52.037 0.071 0.000 0.635 435 A CB -1.324 17.790 19.000 0.190 0.000 0.810 435 A HN 0.977 nan 8.150 nan 0.000 0.445 436 H N -0.768 118.356 119.070 0.089 0.000 2.363 436 H HA 0.066 5.385 4.556 1.273 0.000 0.301 436 H C 2.397 177.730 175.328 0.008 0.000 1.074 436 H CA 1.330 57.382 56.048 0.007 0.000 1.354 436 H CB -0.329 29.532 29.762 0.165 0.000 1.397 436 H HN 0.459 nan 8.280 nan 0.000 0.516 437 G N 0.443 109.357 108.800 0.191 0.000 2.480 437 G HA2 -0.308 2.953 3.960 -1.165 0.000 0.216 437 G HA3 -0.308 2.953 3.960 -1.165 0.000 0.216 437 G C 1.656 176.684 174.900 0.212 0.000 1.200 437 G CA 1.190 46.401 45.100 0.186 0.000 0.782 437 G HN 0.273 nan 8.290 nan 0.000 0.554 438 M N -0.474 119.218 119.600 0.153 0.000 2.108 438 M HA -0.070 3.711 4.480 -1.165 0.000 0.257 438 M C 2.342 178.665 176.300 0.039 0.000 1.071 438 M CA 1.651 56.987 55.300 0.059 0.000 1.093 438 M CB -0.457 31.959 32.600 -0.306 0.000 1.345 438 M HN 0.320 nan 8.290 nan 0.000 0.403 439 F N 1.156 120.889 119.950 -0.361 0.000 2.134 439 F HA -0.272 3.659 4.527 -0.993 0.000 0.299 439 F C 2.071 177.752 175.800 -0.198 0.000 1.097 439 F CA 2.024 59.733 58.000 -0.484 0.000 1.264 439 F CB -0.307 37.979 39.000 -1.189 0.000 1.001 439 F HN 0.177 nan 8.300 nan 0.000 0.479 440 N N -0.470 118.094 118.700 -0.226 0.000 2.084 440 N HA -0.251 3.790 4.740 -1.165 0.000 0.190 440 N C 1.853 177.209 175.510 -0.258 0.000 1.030 440 N CA 2.028 54.913 53.050 -0.275 0.000 0.849 440 N CB -0.762 37.634 38.487 -0.151 0.000 1.012 440 N HN 0.493 nan 8.380 nan 0.000 0.423 441 Y N 0.352 120.602 120.300 -0.084 0.000 2.165 441 Y HA -0.085 3.763 4.550 -1.170 0.000 0.286 441 Y C 2.185 178.026 175.900 -0.099 0.000 1.155 441 Y CA 1.134 59.199 58.100 -0.060 0.000 1.164 441 Y CB -0.073 38.450 38.460 0.104 0.000 0.978 441 Y HN 0.123 nan 8.280 nan 0.000 0.513 442 I N -1.454 119.163 120.570 0.078 0.000 2.252 442 I HA -0.352 3.119 4.170 -1.165 0.000 0.245 442 I C 2.292 178.312 176.117 -0.162 0.000 1.102 442 I CA 0.911 62.189 61.300 -0.036 0.000 1.385 442 I CB -0.490 37.470 38.000 -0.066 0.000 1.064 442 I HN 0.322 nan 8.210 nan 0.000 0.414 443 C N 0.812 119.895 119.300 -0.363 0.000 2.413 443 C HA -0.154 3.607 4.460 -1.165 0.000 0.276 443 C C 2.597 177.481 174.990 -0.176 0.000 1.248 443 C CA 0.867 59.683 59.018 -0.337 0.000 1.742 443 C CB -1.483 25.947 27.740 -0.518 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.111 118.475 118.700 -0.190 0.000 2.166 444 N HA -0.144 3.897 4.740 -1.165 0.000 0.186 444 N C 1.443 176.867 175.510 -0.144 0.000 1.019 444 N CA 1.488 54.427 53.050 -0.185 0.000 0.856 444 N CB -0.792 37.527 38.487 -0.280 0.000 0.993 444 N HN 0.782 nan 8.380 nan 0.000 0.426 445 H N 0.210 119.145 119.070 -0.225 0.000 2.299 445 H HA 0.002 3.859 4.556 -1.164 0.000 0.302 445 H C 1.835 177.184 175.328 0.034 0.000 1.078 445 H CA 1.494 57.474 56.048 -0.113 0.000 1.323 445 H CB 0.081 29.821 29.762 -0.036 0.000 1.381 445 H HN -0.105 nan 8.280 nan 0.000 0.498 446 V N 1.174 121.227 119.914 0.232 0.000 2.324 446 V HA -0.288 3.133 4.120 -1.165 0.000 0.250 446 V C 2.502 178.666 176.094 0.118 0.000 1.060 446 V CA 2.344 64.733 62.300 0.149 0.000 1.042 446 V CB -0.560 31.270 31.823 0.012 0.000 0.650 446 V HN 0.439 nan 8.190 nan 0.000 0.450 447 K N -1.049 119.392 120.400 0.068 0.000 2.062 447 K HA -0.206 3.415 4.320 -1.165 0.000 0.205 447 K C 2.274 178.917 176.600 0.072 0.000 1.051 447 K CA 1.629 57.944 56.287 0.047 0.000 0.941 447 K CB -0.282 32.225 32.500 0.011 0.000 0.719 447 K HN 0.534 nan 8.250 nan 0.000 0.440 448 Y N 0.747 121.047 120.300 -0.000 0.000 2.200 448 Y HA -0.155 3.695 4.550 -1.167 0.000 0.290 448 Y C 1.933 177.884 175.900 0.085 0.000 1.137 448 Y CA 1.645 59.767 58.100 0.038 0.000 1.163 448 Y CB -0.289 38.199 38.460 0.045 0.000 0.988 448 Y HN 0.141 nan 8.280 nan 0.000 0.518 449 A N -0.750 122.184 122.820 0.189 0.000 1.898 449 A HA -0.127 3.494 4.320 -1.165 0.000 0.216 449 A C 2.197 179.821 177.584 0.066 0.000 1.181 449 A CA 2.066 54.190 52.037 0.144 0.000 0.620 449 A CB -1.256 17.913 19.000 0.282 0.000 0.819 449 A HN 0.488 nan 8.150 nan 0.000 0.442 450 T N -0.052 114.545 114.554 0.073 0.000 2.777 450 T HA -0.119 3.532 4.350 -1.165 0.000 0.266 450 T C 1.095 175.793 174.700 -0.003 0.000 1.040 450 T CA 1.276 63.411 62.100 0.057 0.000 1.141 450 T CB -0.428 68.474 68.868 0.056 0.000 0.868 450 T HN 0.619 nan 8.240 nan 0.000 0.444 451 N N 1.239 119.905 118.700 -0.057 0.000 2.707 451 N HA -0.231 3.810 4.740 -1.165 0.000 0.253 451 N C -0.284 175.193 175.510 -0.055 0.000 0.998 451 N CA 0.768 53.761 53.050 -0.095 0.000 0.751 451 N CB -1.482 36.907 38.487 -0.163 0.000 0.920 451 N HN 0.606 nan 8.380 nan 0.000 0.539 452 K N -2.670 117.710 120.400 -0.032 0.000 3.088 452 K HA -0.225 3.396 4.320 -1.165 0.000 0.273 452 K C 1.008 177.589 176.600 -0.032 0.000 1.111 452 K CA 1.004 57.274 56.287 -0.028 0.000 0.803 452 K CB -1.740 30.741 32.500 -0.032 0.000 1.226 452 K HN 0.906 nan 8.250 nan 0.000 0.485 453 G N 0.547 109.334 108.800 -0.022 0.000 2.238 453 G HA2 -0.318 2.943 3.960 -1.165 0.000 0.217 453 G HA3 -0.318 2.943 3.960 -1.165 0.000 0.217 453 G C -0.129 174.754 174.900 -0.028 0.000 0.996 453 G CA 0.121 45.206 45.100 -0.024 0.000 0.632 453 G HN 0.471 nan 8.290 nan 0.000 0.503 454 N N 1.413 120.086 118.700 -0.044 0.000 3.229 454 N HA 0.450 4.492 4.740 -1.165 0.000 0.275 454 N C 0.705 176.185 175.510 -0.050 0.000 1.225 454 N CA -0.538 52.469 53.050 -0.071 0.000 1.119 454 N CB -0.184 38.257 38.487 -0.077 0.000 1.392 454 N HN 0.363 nan 8.380 nan 0.000 0.520 455 L N 1.849 123.073 121.223 0.003 0.000 2.543 455 L HA 0.053 3.694 4.340 -1.165 0.000 0.285 455 L C 0.554 177.545 176.870 0.203 0.000 1.236 455 L CA 0.499 55.418 54.840 0.132 0.000 0.871 455 L CB 0.159 42.401 42.059 0.305 0.000 1.121 455 L HN 0.363 nan 8.230 nan 0.000 0.501 456 R N 1.578 122.200 120.500 0.202 0.000 2.575 456 R HA 0.352 3.993 4.340 -1.165 0.000 0.293 456 R C -0.768 175.686 176.300 0.256 0.000 0.983 456 R CA -0.691 55.549 56.100 0.233 0.000 0.887 456 R CB 2.078 32.386 30.300 0.013 0.000 1.184 456 R HN 0.553 nan 8.270 nan 0.000 0.445 457 S N 1.361 117.211 115.700 0.249 0.000 2.560 457 S HA 0.439 4.210 4.470 -1.165 0.000 0.284 457 S C -0.297 174.340 174.600 0.061 0.000 1.327 457 S CA 0.011 58.251 58.200 0.068 0.000 1.055 457 S CB 1.005 64.222 63.200 0.027 0.000 0.868 457 S HN 0.680 nan 8.310 nan 0.000 0.506 458 A N 2.691 125.494 122.820 -0.028 0.000 2.612 458 A HA 0.819 4.440 4.320 -1.165 0.000 0.293 458 A C -1.352 176.209 177.584 -0.040 0.000 1.075 458 A CA -0.644 51.321 52.037 -0.119 0.000 0.680 458 A CB 1.145 20.035 19.000 -0.182 0.000 1.279 458 A HN 0.790 nan 8.150 nan 0.000 0.411 459 I N 0.266 120.810 120.570 -0.043 0.000 2.752 459 I HA 0.635 4.106 4.170 -1.165 0.000 0.295 459 I C -1.232 174.958 176.117 0.122 0.000 1.219 459 I CA -0.075 61.326 61.300 0.167 0.000 1.030 459 I CB 2.422 40.477 38.000 0.093 0.000 1.259 459 I HN 0.604 nan 8.210 nan 0.000 0.423 460 T N 7.842 122.508 114.554 0.188 0.000 2.786 460 T HA 0.562 4.213 4.350 -1.165 0.000 0.283 460 T C -0.370 174.122 174.700 -0.347 0.000 0.992 460 T CA -0.221 61.848 62.100 -0.052 0.000 0.954 460 T CB 0.868 69.731 68.868 -0.008 0.000 0.934 460 T HN 0.296 nan 8.240 nan 0.000 0.440 461 I N 4.328 124.615 120.570 -0.473 0.000 2.330 461 I HA 0.373 3.844 4.170 -1.165 0.000 0.286 461 I C -0.228 175.532 176.117 -0.596 0.000 1.025 461 I CA -0.629 60.385 61.300 -0.476 0.000 1.197 461 I CB 0.432 38.132 38.000 -0.501 0.000 1.358 461 I HN 0.460 nan 8.210 nan 0.000 0.467 462 F N 6.891 126.714 119.950 -0.212 0.000 2.373 462 F HA 0.355 4.189 4.527 -1.156 0.000 0.302 462 F C -1.793 173.838 175.800 -0.281 0.000 1.247 462 F CA -2.036 55.758 58.000 -0.343 0.000 1.169 462 F CB -0.382 38.410 39.000 -0.347 0.000 1.309 462 F HN 0.233 nan 8.300 nan 0.000 0.537 463 P HA 0.028 nan 4.420 nan 0.000 0.265 463 P C -1.064 176.235 177.300 -0.001 0.000 1.193 463 P CA -0.207 62.754 63.100 -0.233 0.000 0.765 463 P CB 0.229 31.650 31.700 -0.466 0.000 0.823 464 Q N 2.950 122.742 119.800 -0.013 0.000 2.492 464 Q HA 0.144 3.785 4.340 -1.165 0.000 0.238 464 Q C 0.139 176.049 176.000 -0.150 0.000 1.045 464 Q CA -0.591 55.004 55.803 -0.348 0.000 0.934 464 Q CB 0.701 28.930 28.738 -0.848 0.000 1.276 464 Q HN 0.313 nan 8.270 nan 0.000 0.521 465 R N 0.213 120.595 120.500 -0.197 0.000 2.590 465 R HA 0.051 3.692 4.340 -1.165 0.000 0.274 465 R C 0.148 176.408 176.300 -0.066 0.000 1.061 465 R CA 0.887 56.949 56.100 -0.064 0.000 1.081 465 R CB 0.609 30.866 30.300 -0.073 0.000 0.984 465 R HN 0.959 nan 8.270 nan 0.000 0.448 466 T N -0.813 113.741 114.554 -0.000 0.000 3.499 466 T HA 0.021 3.672 4.350 -1.165 0.000 0.227 466 T C 0.692 175.391 174.700 -0.001 0.000 0.946 466 T CA 0.246 62.336 62.100 -0.017 0.000 1.368 466 T CB -0.100 68.750 68.868 -0.029 0.000 1.227 466 T HN 0.728 nan 8.240 nan 0.000 0.398 467 D N 0.761 121.182 120.400 0.034 0.000 2.501 467 D HA 0.303 4.244 4.640 -1.165 0.000 0.224 467 D C 1.547 177.900 176.300 0.087 0.000 1.202 467 D CA 0.330 54.363 54.000 0.055 0.000 0.829 467 D CB -0.236 40.600 40.800 0.060 0.000 1.023 467 D HN 0.805 nan 8.370 nan 0.000 0.499 468 G N 1.397 110.246 108.800 0.081 0.000 2.270 468 G HA2 -0.419 2.842 3.960 -1.165 0.000 0.268 468 G HA3 -0.419 2.842 3.960 -1.165 0.000 0.268 468 G C 1.105 176.056 174.900 0.085 0.000 0.982 468 G CA 0.738 45.879 45.100 0.068 0.000 0.628 468 G HN 0.469 nan 8.290 nan 0.000 0.544 469 K N -0.224 120.267 120.400 0.151 0.000 2.374 469 K HA 0.199 3.820 4.320 -1.165 0.000 0.196 469 K C 0.235 176.769 176.600 -0.111 0.000 1.023 469 K CA 0.279 56.613 56.287 0.078 0.000 1.103 469 K CB 0.248 32.812 32.500 0.107 0.000 0.848 469 K HN 0.577 nan 8.250 nan 0.000 0.528 470 H N -0.074 118.994 119.070 -0.003 0.000 2.779 470 H HA 0.200 4.057 4.556 -1.165 0.000 0.230 470 H C -1.253 174.055 175.328 -0.033 0.000 1.365 470 H CA -0.838 55.186 56.048 -0.040 0.000 1.086 470 H CB 0.241 29.996 29.762 -0.012 0.000 2.038 470 H HN -0.035 nan 8.280 nan 0.000 0.558 471 D N 0.394 120.821 120.400 0.044 0.000 2.255 471 D HA 0.156 4.097 4.640 -1.165 0.000 0.249 471 D C 0.033 176.352 176.300 0.031 0.000 1.078 471 D CA -0.135 53.925 54.000 0.099 0.000 0.896 471 D CB 1.069 41.914 40.800 0.075 0.000 1.194 471 D HN 0.082 nan 8.370 nan 0.000 0.429 472 F N 1.722 121.690 119.950 0.030 0.000 2.394 472 F HA 0.415 4.237 4.527 -1.175 0.000 0.340 472 F C 1.015 176.822 175.800 0.012 0.000 1.105 472 F CA -0.247 57.749 58.000 -0.007 0.000 1.124 472 F CB 0.888 39.883 39.000 -0.009 0.000 1.145 472 F HN -0.153 nan 8.300 nan 0.000 0.505 473 R N 1.535 122.130 120.500 0.157 0.000 2.604 473 R HA 0.509 4.150 4.340 -1.165 0.000 0.270 473 R C -1.846 174.577 176.300 0.205 0.000 1.052 473 R CA -0.916 55.283 56.100 0.164 0.000 0.902 473 R CB 2.048 32.437 30.300 0.149 0.000 1.233 473 R HN 0.373 nan 8.270 nan 0.000 0.455 474 V N 2.879 122.899 119.914 0.176 0.000 2.328 474 V HA 0.169 3.590 4.120 -1.165 0.000 0.278 474 V C 0.341 176.598 176.094 0.271 0.000 1.021 474 V CA -0.490 61.920 62.300 0.182 0.000 0.838 474 V CB 1.217 33.085 31.823 0.076 0.000 0.999 474 V HN 0.736 nan 8.190 nan 0.000 0.447 475 W N 2.431 123.770 121.300 0.065 0.000 2.465 475 W HA -0.016 3.960 4.660 -1.139 0.000 0.268 475 W C 1.067 177.576 176.519 -0.017 0.000 1.242 475 W CA -0.169 57.293 57.345 0.195 0.000 1.248 475 W CB -0.720 29.031 29.460 0.486 0.000 1.118 475 W HN 0.527 nan 8.180 nan 0.000 0.587 476 N N -0.211 118.488 118.700 -0.002 0.000 2.415 476 N HA 0.016 4.058 4.740 -1.165 0.000 0.248 476 N C 1.337 176.640 175.510 -0.345 0.000 1.271 476 N CA 0.887 53.611 53.050 -0.543 0.000 0.913 476 N CB 0.555 38.880 38.487 -0.271 0.000 1.129 476 N HN -0.113 nan 8.380 nan 0.000 0.444 477 S N -0.432 115.043 115.700 -0.376 0.000 2.478 477 S HA 0.073 3.844 4.470 -1.165 0.000 0.222 477 S C 0.250 174.739 174.600 -0.186 0.000 1.008 477 S CA 0.381 58.457 58.200 -0.207 0.000 0.928 477 S CB 0.111 63.234 63.200 -0.128 0.000 0.781 477 S HN 0.633 nan 8.310 nan 0.000 0.518 478 Q N -0.706 118.969 119.800 -0.209 0.000 2.418 478 Q HA 0.496 4.137 4.340 -1.165 0.000 0.282 478 Q C 0.087 175.947 176.000 -0.234 0.000 1.044 478 Q CA -0.560 55.117 55.803 -0.210 0.000 0.813 478 Q CB 1.914 30.569 28.738 -0.137 0.000 1.428 478 Q HN 0.080 nan 8.270 nan 0.000 0.402 479 L N 0.533 121.612 121.223 -0.240 0.000 2.046 479 L HA -0.015 3.626 4.340 -1.165 0.000 0.208 479 L C 0.551 177.267 176.870 -0.257 0.000 1.077 479 L CA 1.384 56.095 54.840 -0.215 0.000 0.747 479 L CB -0.060 41.865 42.059 -0.222 0.000 0.896 479 L HN 0.489 nan 8.230 nan 0.000 0.432 480 I N 0.169 120.505 120.570 -0.391 0.000 2.411 480 I HA 0.327 3.798 4.170 -1.165 0.000 0.284 480 I C -0.383 175.120 176.117 -1.023 0.000 1.012 480 I CA -0.248 60.664 61.300 -0.648 0.000 1.119 480 I CB 1.210 38.765 38.000 -0.742 0.000 1.261 480 I HN 0.087 nan 8.210 nan 0.000 0.448 481 R N 4.684 124.770 120.500 -0.691 0.000 2.668 481 R HA 0.481 4.122 4.340 -1.165 0.000 0.272 481 R C -1.473 174.653 176.300 -0.290 0.000 1.019 481 R CA -1.014 54.786 56.100 -0.499 0.000 0.894 481 R CB 2.640 32.842 30.300 -0.164 0.000 1.228 481 R HN 0.391 nan 8.270 nan 0.000 0.460 482 Y N 0.427 120.753 120.300 0.043 0.000 2.301 482 Y HA 0.367 4.218 4.550 -1.165 0.000 0.328 482 Y C 1.033 176.991 175.900 0.096 0.000 1.242 482 Y CA -0.660 57.505 58.100 0.109 0.000 1.323 482 Y CB 1.033 39.606 38.460 0.188 0.000 1.266 482 Y HN 0.600 nan 8.280 nan 0.000 0.527 483 A N 1.295 124.272 122.820 0.262 0.000 2.313 483 A HA 0.659 4.280 4.320 -1.165 0.000 0.261 483 A C 0.259 177.732 177.584 -0.186 0.000 1.090 483 A CA 0.106 52.151 52.037 0.013 0.000 0.807 483 A CB 0.033 19.063 19.000 0.050 0.000 1.055 483 A HN 0.874 nan 8.150 nan 0.000 0.492 484 G N -0.127 108.437 108.800 -0.393 0.000 2.683 484 G HA2 0.575 3.836 3.960 -1.165 0.000 0.299 484 G HA3 0.575 3.836 3.960 -1.165 0.000 0.299 484 G C -1.350 173.275 174.900 -0.459 0.000 1.432 484 G CA -0.245 44.655 45.100 -0.333 0.000 0.978 484 G HN 0.519 nan 8.290 nan 0.000 0.513 485 Y N 0.820 121.145 120.300 0.041 0.000 2.393 485 Y HA 0.477 4.326 4.550 -1.168 0.000 0.341 485 Y C 0.540 176.440 175.900 -0.000 0.000 0.988 485 Y CA -1.058 57.057 58.100 0.026 0.000 1.078 485 Y CB 2.377 40.849 38.460 0.020 0.000 1.203 485 Y HN 0.248 nan 8.280 nan 0.000 0.453 486 K N 3.831 124.316 120.400 0.142 0.000 2.284 486 K HA 0.221 3.842 4.320 -1.165 0.000 0.287 486 K C -0.466 176.174 176.600 0.067 0.000 1.081 486 K CA -0.339 55.992 56.287 0.074 0.000 0.910 486 K CB 0.624 33.151 32.500 0.045 0.000 1.088 486 K HN 0.688 nan 8.250 nan 0.000 0.478 487 Q N 2.534 122.363 119.800 0.048 0.000 2.317 487 Q HA 0.091 3.732 4.340 -1.165 0.000 0.229 487 Q C -1.634 174.373 176.000 0.011 0.000 0.984 487 Q CA -1.928 53.889 55.803 0.024 0.000 0.911 487 Q CB 0.394 29.141 28.738 0.015 0.000 1.217 487 Q HN 0.284 nan 8.270 nan 0.000 0.501 488 P HA -0.198 nan 4.420 nan 0.000 0.216 488 P C 0.609 177.908 177.300 -0.001 0.000 1.150 488 P CA 1.253 64.351 63.100 -0.003 0.000 0.837 488 P CB 0.137 31.832 31.700 -0.009 0.000 0.786 489 D N -1.255 119.144 120.400 -0.002 0.000 2.393 489 D HA -0.132 3.809 4.640 -1.165 0.000 0.220 489 D C 1.640 177.940 176.300 0.001 0.000 0.974 489 D CA 1.660 55.659 54.000 -0.001 0.000 0.931 489 D CB -0.795 40.004 40.800 -0.002 0.000 0.889 489 D HN 0.212 nan 8.370 nan 0.000 0.512 490 G N -0.599 108.203 108.800 0.004 0.000 2.320 490 G HA2 -0.325 2.936 3.960 -1.165 0.000 0.242 490 G HA3 -0.325 2.936 3.960 -1.165 0.000 0.242 490 G C 0.565 175.468 174.900 0.006 0.000 1.033 490 G CA 0.887 45.990 45.100 0.005 0.000 0.620 490 G HN 0.775 nan 8.290 nan 0.000 0.517 491 S N -0.125 115.577 115.700 0.004 0.000 2.606 491 S HA 0.581 4.352 4.470 -1.165 0.000 0.257 491 S C 0.107 174.708 174.600 0.002 0.000 1.327 491 S CA 0.945 59.145 58.200 0.000 0.000 0.984 491 S CB 1.489 64.687 63.200 -0.003 0.000 0.941 491 S HN 0.757 nan 8.310 nan 0.000 0.576 492 T N 1.532 116.080 114.554 -0.011 0.000 2.824 492 T HA 0.501 4.152 4.350 -1.165 0.000 0.282 492 T C -0.833 173.849 174.700 -0.031 0.000 0.993 492 T CA -0.534 61.559 62.100 -0.012 0.000 0.967 492 T CB 1.102 69.952 68.868 -0.030 0.000 0.960 492 T HN 0.589 nan 8.240 nan 0.000 0.441 493 L N 3.857 125.094 121.223 0.024 0.000 2.275 493 L HA 0.714 4.355 4.340 -1.165 0.000 0.288 493 L C 0.720 177.591 176.870 0.002 0.000 1.046 493 L CA 1.170 56.034 54.840 0.039 0.000 0.805 493 L CB -0.196 41.952 42.059 0.149 0.000 1.193 493 L HN 0.975 nan 8.230 nan 0.000 0.426 494 G N 4.041 112.750 108.800 -0.153 0.000 2.488 494 G HA2 -0.228 3.033 3.960 -1.165 0.000 0.237 494 G HA3 -0.228 3.033 3.960 -1.165 0.000 0.237 494 G C -0.719 173.892 174.900 -0.481 0.000 1.209 494 G CA -0.002 44.951 45.100 -0.244 0.000 0.929 494 G HN 0.802 nan 8.290 nan 0.000 0.578 495 D N 1.698 122.005 120.400 -0.154 0.000 2.347 495 D HA 0.531 4.472 4.640 -1.165 0.000 0.235 495 D C -1.006 175.292 176.300 -0.003 0.000 1.149 495 D CA -1.848 52.147 54.000 -0.008 0.000 0.850 495 D CB 1.408 42.491 40.800 0.472 0.000 1.061 495 D HN -0.020 nan 8.370 nan 0.000 0.487 496 P HA -0.107 nan 4.420 nan 0.000 0.218 496 P C 0.966 178.299 177.300 0.055 0.000 1.148 496 P CA 1.000 64.098 63.100 -0.005 0.000 0.822 496 P CB 0.265 31.957 31.700 -0.012 0.000 0.784 497 A N -0.398 122.487 122.820 0.109 0.000 2.070 497 A HA -0.176 3.445 4.320 -1.165 0.000 0.220 497 A C 1.839 179.501 177.584 0.129 0.000 1.159 497 A CA 1.603 53.718 52.037 0.130 0.000 0.656 497 A CB -0.917 18.188 19.000 0.176 0.000 0.800 497 A HN 0.188 nan 8.150 nan 0.000 0.453 498 N N -0.707 118.067 118.700 0.124 0.000 2.205 498 N HA 0.076 4.117 4.740 -1.165 0.000 0.201 498 N C 1.390 176.949 175.510 0.082 0.000 1.128 498 N CA 0.603 53.732 53.050 0.132 0.000 0.867 498 N CB 0.300 38.879 38.487 0.153 0.000 0.996 498 N HN 0.193 nan 8.380 nan 0.000 0.503 499 V N 2.025 121.954 119.914 0.025 0.000 2.252 499 V HA -0.364 3.057 4.120 -1.165 0.000 0.255 499 V C 2.692 178.772 176.094 -0.023 0.000 1.071 499 V CA 2.195 64.482 62.300 -0.021 0.000 1.050 499 V CB -0.621 31.198 31.823 -0.005 0.000 0.654 499 V HN 0.402 nan 8.190 nan 0.000 0.448 500 Q N -0.896 118.898 119.800 -0.010 0.000 2.002 500 Q HA -0.273 3.368 4.340 -1.165 0.000 0.204 500 Q C 2.184 178.078 176.000 -0.177 0.000 0.988 500 Q CA 2.547 58.297 55.803 -0.087 0.000 0.843 500 Q CB -0.348 28.346 28.738 -0.073 0.000 0.908 500 Q HN 0.589 nan 8.270 nan 0.000 0.420 501 F N 1.268 121.041 119.950 -0.294 0.000 2.120 501 F HA -0.211 3.612 4.527 -1.172 0.000 0.300 501 F C 2.128 177.835 175.800 -0.154 0.000 1.095 501 F CA 2.081 59.893 58.000 -0.313 0.000 1.249 501 F CB -0.646 38.282 39.000 -0.120 0.000 0.995 501 F HN 0.083 nan 8.300 nan 0.000 0.480 502 T N 0.003 114.515 114.554 -0.070 0.000 2.946 502 T HA -0.194 3.457 4.350 -1.165 0.000 0.271 502 T C 1.629 176.303 174.700 -0.044 0.000 1.104 502 T CA 1.736 63.777 62.100 -0.098 0.000 1.114 502 T CB -0.311 68.470 68.868 -0.145 0.000 0.867 502 T HN 0.490 nan 8.240 nan 0.000 0.513 503 E N 0.301 120.439 120.200 -0.103 0.000 2.127 503 E HA 0.159 3.811 4.350 -1.165 0.000 0.191 503 E C 2.021 178.553 176.600 -0.113 0.000 0.964 503 E CA 0.330 56.696 56.400 -0.055 0.000 0.832 503 E CB 0.003 29.666 29.700 -0.061 0.000 0.790 503 E HN 0.440 nan 8.360 nan 0.000 0.465 504 I N 1.085 121.511 120.570 -0.239 0.000 2.700 504 I HA -0.249 3.222 4.170 -1.165 0.000 0.261 504 I C 1.936 177.940 176.117 -0.188 0.000 1.219 504 I CA 0.369 61.549 61.300 -0.200 0.000 1.463 504 I CB -0.245 37.600 38.000 -0.258 0.000 1.092 504 I HN 0.254 nan 8.210 nan 0.000 0.452 505 C N 0.569 119.699 119.300 -0.283 0.000 2.522 505 C HA -0.004 3.757 4.460 -1.165 0.000 0.280 505 C C 2.672 177.697 174.990 0.058 0.000 1.303 505 C CA 0.147 59.050 59.018 -0.192 0.000 1.709 505 C CB -0.511 27.053 27.740 -0.293 0.000 2.071 505 C HN 0.412 nan 8.230 nan 0.000 0.492 506 I N 0.935 121.579 120.570 0.125 0.000 2.226 506 I HA -0.282 3.189 4.170 -1.165 0.000 0.245 506 I C 2.734 178.871 176.117 0.033 0.000 1.100 506 I CA 1.631 63.002 61.300 0.117 0.000 1.374 506 I CB -0.776 37.288 38.000 0.106 0.000 1.057 506 I HN 0.463 nan 8.210 nan 0.000 0.413 507 Q N 0.583 120.380 119.800 -0.004 0.000 2.368 507 Q HA -0.229 3.412 4.340 -1.165 0.000 0.210 507 Q C 1.818 177.807 176.000 -0.018 0.000 0.982 507 Q CA 1.197 56.981 55.803 -0.032 0.000 0.884 507 Q CB 0.201 28.902 28.738 -0.062 0.000 0.933 507 Q HN 0.514 nan 8.270 nan 0.000 0.460 508 Q N -1.972 117.833 119.800 0.009 0.000 2.378 508 Q HA 0.161 3.802 4.340 -1.165 0.000 0.216 508 Q C 1.075 177.079 176.000 0.008 0.000 0.892 508 Q CA 0.997 56.811 55.803 0.018 0.000 0.931 508 Q CB 1.693 30.431 28.738 -0.001 0.000 1.086 508 Q HN 0.521 nan 8.270 nan 0.000 0.528 509 G N -0.316 108.502 108.800 0.031 0.000 2.367 509 G HA2 -0.189 3.072 3.960 -1.165 0.000 0.181 509 G HA3 -0.189 3.072 3.960 -1.165 0.000 0.181 509 G C -0.416 174.533 174.900 0.080 0.000 1.000 509 G CA -0.353 44.764 45.100 0.028 0.000 0.693 509 G HN 0.203 nan 8.290 nan 0.000 0.480 510 W N 3.331 124.586 121.300 -0.075 0.000 2.293 510 W HA 0.484 4.442 4.660 -1.171 0.000 0.342 510 W C 0.444 176.947 176.519 -0.026 0.000 1.274 510 W CA 0.235 57.547 57.345 -0.054 0.000 1.290 510 W CB 0.529 29.959 29.460 -0.051 0.000 1.176 510 W HN 0.047 nan 8.180 nan 0.000 0.570 511 K N 6.322 126.366 120.400 -0.592 0.000 2.319 511 K HA 0.451 4.072 4.320 -1.165 0.000 0.237 511 K C 0.163 176.116 176.600 -1.078 0.000 1.113 511 K CA -0.464 55.459 56.287 -0.607 0.000 1.072 511 K CB -0.034 32.266 32.500 -0.332 0.000 1.734 511 K HN 0.485 nan 8.250 nan 0.000 0.429 512 A N 2.748 124.796 122.820 -1.287 0.000 2.567 512 A HA 0.081 3.702 4.320 -1.165 0.000 0.240 512 A C -1.595 175.595 177.584 -0.656 0.000 1.053 512 A CA -0.715 50.516 52.037 -1.344 0.000 0.755 512 A CB -0.039 18.616 19.000 -0.575 0.000 0.978 512 A HN 0.418 nan 8.150 nan 0.000 0.507 513 P HA 0.093 nan 4.420 nan 0.000 0.249 513 P C -0.048 177.135 177.300 -0.196 0.000 1.229 513 P CA -0.288 62.689 63.100 -0.204 0.000 0.788 513 P CB 0.116 31.793 31.700 -0.038 0.000 1.072 514 R N -0.200 120.074 120.500 -0.378 0.000 3.038 514 R HA -0.134 3.507 4.340 -1.165 0.000 0.242 514 R C 0.595 176.828 176.300 -0.111 0.000 0.866 514 R CA 0.483 56.249 56.100 -0.556 0.000 0.601 514 R CB -1.927 28.004 30.300 -0.616 0.000 1.107 514 R HN 0.324 nan 8.270 nan 0.000 0.492 515 G N -0.827 108.048 108.800 0.125 0.000 2.735 515 G HA2 0.371 3.632 3.960 -1.165 0.000 0.301 515 G HA3 0.371 3.632 3.960 -1.165 0.000 0.301 515 G C 0.251 175.260 174.900 0.183 0.000 1.279 515 G CA -0.669 44.517 45.100 0.143 0.000 1.019 515 G HN 0.278 nan 8.290 nan 0.000 0.497 516 R N -1.379 119.199 120.500 0.129 0.000 2.193 516 R HA 0.146 3.787 4.340 -1.165 0.000 0.213 516 R C -0.259 175.797 176.300 -0.406 0.000 1.055 516 R CA 0.720 56.782 56.100 -0.063 0.000 0.995 516 R CB -0.078 30.232 30.300 0.016 0.000 0.893 516 R HN 0.334 nan 8.270 nan 0.000 0.459 517 F N 0.901 120.841 119.950 -0.016 0.000 2.708 517 F HA 0.260 4.087 4.527 -1.167 0.000 0.344 517 F C -1.262 174.540 175.800 0.002 0.000 1.447 517 F CA -1.205 56.573 58.000 -0.370 0.000 1.140 517 F CB 1.046 39.608 39.000 -0.730 0.000 1.657 517 F HN -0.229 nan 8.300 nan 0.000 0.598 518 D N 1.797 122.423 120.400 0.377 0.000 2.380 518 D HA 0.213 4.154 4.640 -1.165 0.000 0.230 518 D C 0.181 176.798 176.300 0.528 0.000 1.154 518 D CA -0.077 54.211 54.000 0.480 0.000 0.859 518 D CB 1.959 43.111 40.800 0.586 0.000 1.045 518 D HN -0.001 nan 8.370 nan 0.000 0.495 519 V N 3.856 124.043 119.914 0.455 0.000 2.509 519 V HA -0.084 3.337 4.120 -1.165 0.000 0.297 519 V C 1.209 177.375 176.094 0.121 0.000 1.014 519 V CA 0.061 62.505 62.300 0.241 0.000 1.127 519 V CB -0.244 31.669 31.823 0.150 0.000 0.925 519 V HN 0.378 nan 8.190 nan 0.000 0.480 520 L N 8.182 129.379 121.223 -0.044 0.000 2.468 520 L HA 0.305 3.947 4.340 -1.165 0.000 0.253 520 L C -1.818 174.868 176.870 -0.308 0.000 1.237 520 L CA -1.118 53.538 54.840 -0.307 0.000 0.823 520 L CB 0.456 42.438 42.059 -0.129 0.000 1.124 520 L HN 0.487 nan 8.230 nan 0.000 0.504 521 P HA 0.321 nan 4.420 nan 0.000 0.296 521 P C -1.224 176.030 177.300 -0.078 0.000 1.310 521 P CA -0.688 62.229 63.100 -0.304 0.000 0.900 521 P CB 1.498 32.852 31.700 -0.577 0.000 1.111 522 L N 2.398 123.664 121.223 0.071 0.000 2.426 522 L HA 0.284 3.925 4.340 -1.165 0.000 0.271 522 L C 0.802 177.773 176.870 0.169 0.000 1.169 522 L CA -0.256 54.684 54.840 0.166 0.000 0.836 522 L CB 0.118 42.318 42.059 0.235 0.000 1.112 522 L HN 0.273 nan 8.230 nan 0.000 0.465 523 L N 5.025 126.370 121.223 0.203 0.000 2.366 523 L HA 0.458 4.099 4.340 -1.165 0.000 0.266 523 L C -0.851 176.028 176.870 0.014 0.000 1.010 523 L CA -0.338 54.540 54.840 0.063 0.000 0.879 523 L CB 0.845 42.996 42.059 0.153 0.000 1.228 523 L HN 0.512 nan 8.230 nan 0.000 0.439 524 L N 3.811 125.041 121.223 0.012 0.000 2.309 524 L HA 0.506 4.147 4.340 -1.165 0.000 0.282 524 L C -0.251 176.522 176.870 -0.162 0.000 1.036 524 L CA -0.387 54.436 54.840 -0.029 0.000 0.806 524 L CB 1.786 43.850 42.059 0.009 0.000 1.220 524 L HN 0.545 nan 8.230 nan 0.000 0.429 525 Q N 2.547 122.249 119.800 -0.163 0.000 2.331 525 Q HA 0.734 4.375 4.340 -1.165 0.000 0.267 525 Q C -1.511 174.345 176.000 -0.241 0.000 1.006 525 Q CA -0.595 55.069 55.803 -0.233 0.000 0.818 525 Q CB 2.224 30.859 28.738 -0.173 0.000 1.276 525 Q HN 0.791 nan 8.270 nan 0.000 0.450 526 A N 3.781 126.391 122.820 -0.351 0.000 2.365 526 A HA 0.391 4.012 4.320 -1.165 0.000 0.318 526 A C 0.085 177.174 177.584 -0.825 0.000 1.091 526 A CA -0.387 51.229 52.037 -0.701 0.000 0.763 526 A CB 0.939 19.762 19.000 -0.293 0.000 1.248 526 A HN 1.152 nan 8.150 nan 0.000 0.442 527 N N 0.387 118.187 118.700 -1.499 0.000 2.661 527 N HA -0.298 3.743 4.740 -1.165 0.000 0.249 527 N C 1.057 176.356 175.510 -0.352 0.000 1.142 527 N CA 1.544 54.184 53.050 -0.683 0.000 0.727 527 N CB -0.435 37.882 38.487 -0.283 0.000 1.099 527 N HN 2.148 nan 8.380 nan 0.000 0.558 528 G N -1.741 106.837 108.800 -0.371 0.000 2.213 528 G HA2 -0.286 2.975 3.960 -1.165 0.000 0.236 528 G HA3 -0.286 2.975 3.960 -1.165 0.000 0.236 528 G C 0.201 174.994 174.900 -0.179 0.000 0.991 528 G CA 0.289 45.239 45.100 -0.250 0.000 0.629 528 G HN 0.486 nan 8.290 nan 0.000 0.517 529 N N 1.471 120.044 118.700 -0.212 0.000 2.263 529 N HA 0.287 4.329 4.740 -1.165 0.000 0.239 529 N C -0.159 175.242 175.510 -0.183 0.000 1.317 529 N CA 0.172 53.136 53.050 -0.142 0.000 0.909 529 N CB 0.159 38.566 38.487 -0.132 0.000 1.171 529 N HN 0.253 nan 8.380 nan 0.000 0.492 530 D N 0.792 121.109 120.400 -0.139 0.000 2.372 530 D HA 0.192 4.133 4.640 -1.165 0.000 0.243 530 D C -1.869 174.189 176.300 -0.403 0.000 1.121 530 D CA -0.703 53.140 54.000 -0.262 0.000 0.898 530 D CB 0.031 40.748 40.800 -0.139 0.000 1.202 530 D HN 0.289 nan 8.370 nan 0.000 0.428 531 P HA 0.157 nan 4.420 nan 0.000 0.275 531 P C -0.772 176.270 177.300 -0.431 0.000 1.228 531 P CA -0.262 62.425 63.100 -0.690 0.000 0.786 531 P CB 1.155 32.010 31.700 -1.408 0.000 0.927 532 E N 1.072 121.093 120.200 -0.298 0.000 2.288 532 E HA 0.467 4.118 4.350 -1.165 0.000 0.268 532 E C -0.412 175.965 176.600 -0.372 0.000 0.885 532 E CA -0.989 55.223 56.400 -0.314 0.000 0.767 532 E CB 1.771 31.285 29.700 -0.310 0.000 1.220 532 E HN 0.361 nan 8.360 nan 0.000 0.427 533 L N 1.808 122.726 121.223 -0.510 0.000 2.421 533 L HA 0.547 4.188 4.340 -1.165 0.000 0.263 533 L C -0.749 175.582 176.870 -0.898 0.000 1.122 533 L CA -0.351 54.228 54.840 -0.436 0.000 0.804 533 L CB 0.343 42.243 42.059 -0.264 0.000 1.150 533 L HN 0.507 nan 8.230 nan 0.000 0.457 534 F N -0.155 119.653 119.950 -0.236 0.000 2.639 534 F HA 0.203 3.159 4.527 -2.619 0.000 0.320 534 F C -0.387 175.307 175.800 -0.177 0.000 1.128 534 F CA -0.754 57.008 58.000 -0.396 0.000 1.037 534 F CB 1.678 40.236 39.000 -0.736 0.000 1.288 534 F HN 0.253 nan 8.300 nan 0.000 0.463 535 Q N 3.782 123.603 119.800 0.035 0.000 2.421 535 Q HA 0.509 4.150 4.340 -1.165 0.000 0.242 535 Q C -0.526 175.630 176.000 0.260 0.000 1.024 535 Q CA -0.168 55.718 55.803 0.139 0.000 0.891 535 Q CB 0.481 29.303 28.738 0.140 0.000 1.222 535 Q HN 0.580 nan 8.270 nan 0.000 0.483 536 I N 6.330 127.084 120.570 0.306 0.000 2.996 536 I HA -0.097 3.374 4.170 -1.165 0.000 0.310 536 I C -1.734 174.510 176.117 0.211 0.000 1.225 536 I CA -1.010 60.466 61.300 0.294 0.000 1.442 536 I CB 0.175 38.254 38.000 0.131 0.000 1.334 536 I HN 0.526 nan 8.210 nan 0.000 0.550 537 P HA -0.029 nan 4.420 nan 0.000 0.255 537 P C -1.909 175.452 177.300 0.102 0.000 1.173 537 P CA -0.645 62.543 63.100 0.147 0.000 0.780 537 P CB 0.091 31.860 31.700 0.115 0.000 0.758 538 P HA -0.262 nan 4.420 nan 0.000 0.218 538 P C 1.409 178.749 177.300 0.066 0.000 1.152 538 P CA 1.478 64.631 63.100 0.088 0.000 0.857 538 P CB -0.192 31.563 31.700 0.091 0.000 0.787 539 E N -0.323 119.913 120.200 0.059 0.000 2.338 539 E HA -0.117 3.534 4.350 -1.165 0.000 0.197 539 E C 1.590 178.211 176.600 0.034 0.000 1.007 539 E CA 0.948 57.373 56.400 0.043 0.000 0.849 539 E CB -0.955 28.768 29.700 0.039 0.000 0.774 539 E HN 0.334 nan 8.360 nan 0.000 0.506 540 L N 0.978 122.223 121.223 0.037 0.000 2.567 540 L HA 0.151 3.792 4.340 -1.165 0.000 0.225 540 L C 0.467 177.352 176.870 0.026 0.000 1.119 540 L CA -0.084 54.770 54.840 0.024 0.000 0.871 540 L CB 0.701 42.766 42.059 0.011 0.000 1.036 540 L HN -0.117 nan 8.230 nan 0.000 0.459 541 V N 2.270 122.204 119.914 0.033 0.000 2.304 541 V HA 0.131 3.552 4.120 -1.165 0.000 0.262 541 V C 0.029 176.151 176.094 0.047 0.000 1.061 541 V CA -0.519 61.800 62.300 0.033 0.000 0.872 541 V CB 1.235 33.075 31.823 0.029 0.000 1.077 541 V HN 0.060 nan 8.190 nan 0.000 0.480 542 L N 5.938 127.190 121.223 0.049 0.000 2.369 542 L HA 0.416 4.057 4.340 -1.165 0.000 0.279 542 L C 0.181 177.076 176.870 0.042 0.000 1.108 542 L CA 0.710 55.568 54.840 0.031 0.000 0.852 542 L CB 0.148 42.217 42.059 0.017 0.000 1.169 542 L HN 0.642 nan 8.230 nan 0.000 0.452 543 E N 3.364 123.574 120.200 0.018 0.000 2.263 543 E HA 0.629 4.280 4.350 -1.165 0.000 0.264 543 E C -1.341 175.208 176.600 -0.084 0.000 0.923 543 E CA -1.036 55.376 56.400 0.021 0.000 0.802 543 E CB 2.447 32.196 29.700 0.081 0.000 1.228 543 E HN 0.403 nan 8.360 nan 0.000 0.417 544 V N 3.272 123.115 119.914 -0.118 0.000 2.444 544 V HA 0.321 3.742 4.120 -1.165 0.000 0.294 544 V C -2.309 173.766 176.094 -0.031 0.000 1.022 544 V CA -1.909 60.281 62.300 -0.184 0.000 0.850 544 V CB 1.579 33.090 31.823 -0.518 0.000 0.992 544 V HN 0.571 nan 8.190 nan 0.000 0.426 545 P HA 0.271 nan 4.420 nan 0.000 0.276 545 P C -0.827 176.522 177.300 0.082 0.000 1.235 545 P CA -0.188 62.917 63.100 0.008 0.000 0.772 545 P CB 1.050 32.746 31.700 -0.006 0.000 0.871 546 I N 5.161 125.816 120.570 0.141 0.000 2.301 546 I HA 0.258 3.729 4.170 -1.165 0.000 0.292 546 I C 1.198 177.521 176.117 0.344 0.000 1.046 546 I CA -0.191 61.273 61.300 0.273 0.000 1.282 546 I CB -0.202 38.038 38.000 0.401 0.000 1.409 546 I HN 0.412 nan 8.210 nan 0.000 0.484 547 R N 5.460 126.154 120.500 0.324 0.000 2.686 547 R HA 0.449 4.090 4.340 -1.165 0.000 0.283 547 R C -0.918 175.493 176.300 0.184 0.000 0.978 547 R CA -0.692 55.611 56.100 0.339 0.000 0.897 547 R CB 1.829 32.265 30.300 0.226 0.000 1.192 547 R HN 0.505 nan 8.270 nan 0.000 0.457 548 H N 3.707 122.699 119.070 -0.130 0.000 2.511 548 H HA 0.262 4.120 4.556 -1.165 0.000 0.346 548 H C -1.680 173.342 175.328 -0.510 0.000 1.128 548 H CA -1.759 53.972 56.048 -0.527 0.000 1.342 548 H CB 1.974 31.215 29.762 -0.869 0.000 1.470 548 H HN 0.416 nan 8.280 nan 0.000 0.546 549 P HA 0.100 nan 4.420 nan 0.000 0.253 549 P C 0.176 177.292 177.300 -0.307 0.000 1.459 549 P CA 0.290 62.858 63.100 -0.887 0.000 0.908 549 P CB 0.619 31.383 31.700 -1.560 0.000 1.470 550 K N -1.190 119.176 120.400 -0.055 0.000 2.826 550 K HA 0.208 3.829 4.320 -1.165 0.000 0.187 550 K C 0.361 177.053 176.600 0.154 0.000 1.662 550 K CA 0.289 56.559 56.287 -0.027 0.000 1.307 550 K CB 0.304 32.717 32.500 -0.145 0.000 1.792 550 K HN 0.147 nan 8.250 nan 0.000 0.618 551 F N 3.820 123.573 119.950 -0.328 0.000 2.334 551 F HA 0.211 4.039 4.527 -1.165 0.000 0.365 551 F C 0.822 176.322 175.800 -0.500 0.000 1.124 551 F CA -0.747 56.938 58.000 -0.524 0.000 1.166 551 F CB 0.798 39.175 39.000 -1.039 0.000 1.355 551 F HN -0.132 nan 8.300 nan 0.000 0.532 552 D N 3.109 123.499 120.400 -0.017 0.000 2.263 552 D HA -0.180 3.761 4.640 -1.165 0.000 0.208 552 D C 2.015 178.338 176.300 0.038 0.000 0.971 552 D CA 1.044 55.062 54.000 0.029 0.000 0.867 552 D CB -0.016 40.842 40.800 0.097 0.000 0.929 552 D HN 0.714 nan 8.370 nan 0.000 0.492 553 W N 0.252 121.662 121.300 0.183 0.000 2.595 553 W HA -0.056 3.905 4.660 -1.165 0.000 0.257 553 W C 1.631 178.252 176.519 0.170 0.000 1.267 553 W CA -0.345 57.079 57.345 0.132 0.000 1.300 553 W CB -1.269 28.235 29.460 0.072 0.000 1.120 553 W HN -0.182 nan 8.180 nan 0.000 0.618 554 F N 3.892 123.417 119.950 -0.709 0.000 2.091 554 F HA -0.276 3.552 4.527 -1.165 0.000 0.299 554 F C 2.739 178.492 175.800 -0.079 0.000 1.103 554 F CA 3.315 60.988 58.000 -0.545 0.000 1.228 554 F CB -0.406 38.246 39.000 -0.579 0.000 0.984 554 F HN -0.097 nan 8.300 nan 0.000 0.477 555 K N -0.513 119.923 120.400 0.059 0.000 2.218 555 K HA -0.212 3.409 4.320 -1.165 0.000 0.205 555 K C 1.327 177.933 176.600 0.011 0.000 1.046 555 K CA 1.919 58.236 56.287 0.050 0.000 0.933 555 K CB -0.703 31.846 32.500 0.082 0.000 0.728 555 K HN 0.249 nan 8.250 nan 0.000 0.454 556 D N 1.212 121.643 120.400 0.052 0.000 2.350 556 D HA -0.056 3.885 4.640 -1.165 0.000 0.216 556 D C 1.783 178.100 176.300 0.029 0.000 0.968 556 D CA 0.683 54.723 54.000 0.067 0.000 0.894 556 D CB 0.029 40.907 40.800 0.131 0.000 0.909 556 D HN 0.296 nan 8.370 nan 0.000 0.520 557 L N 0.080 121.272 121.223 -0.051 0.000 2.376 557 L HA 0.009 3.650 4.340 -1.165 0.000 0.219 557 L C 1.468 178.311 176.870 -0.044 0.000 1.133 557 L CA 0.546 55.333 54.840 -0.089 0.000 0.816 557 L CB -0.385 41.488 42.059 -0.310 0.000 0.933 557 L HN 0.066 nan 8.230 nan 0.000 0.449 558 G N 0.981 109.752 108.800 -0.048 0.000 2.295 558 G HA2 -0.283 2.978 3.960 -1.165 0.000 0.287 558 G HA3 -0.283 2.978 3.960 -1.165 0.000 0.287 558 G C -0.058 174.804 174.900 -0.064 0.000 1.055 558 G CA -0.017 45.070 45.100 -0.021 0.000 0.922 558 G HN 0.246 nan 8.290 nan 0.000 0.503 559 L N -0.382 120.765 121.223 -0.127 0.000 2.325 559 L HA 0.778 4.419 4.340 -1.165 0.000 0.279 559 L C 0.572 177.323 176.870 -0.198 0.000 1.054 559 L CA -0.727 54.008 54.840 -0.174 0.000 0.804 559 L CB 1.694 43.632 42.059 -0.202 0.000 1.200 559 L HN 0.462 nan 8.230 nan 0.000 0.436 560 K N 1.701 121.860 120.400 -0.400 0.000 2.551 560 K HA 0.508 4.129 4.320 -1.165 0.000 0.269 560 K C -2.032 174.675 176.600 0.178 0.000 0.949 560 K CA -0.981 55.221 56.287 -0.143 0.000 0.849 560 K CB 2.568 34.878 32.500 -0.317 0.000 1.411 560 K HN 0.550 nan 8.250 nan 0.000 0.432 561 W N 3.204 124.579 121.300 0.126 0.000 3.033 561 W HA 0.343 4.307 4.660 -1.160 0.000 0.336 561 W C -1.117 175.503 176.519 0.169 0.000 1.173 561 W CA -0.888 56.563 57.345 0.176 0.000 1.185 561 W CB 1.733 31.155 29.460 -0.064 0.000 1.425 561 W HN 0.720 nan 8.180 nan 0.000 0.536 562 Y N 0.495 120.685 120.300 -0.183 0.000 2.336 562 Y HA 0.494 4.349 4.550 -1.159 0.000 0.331 562 Y C 1.088 177.198 175.900 0.349 0.000 1.211 562 Y CA 0.089 58.185 58.100 -0.006 0.000 1.346 562 Y CB 0.167 38.502 38.460 -0.208 0.000 1.271 562 Y HN 0.463 nan 8.280 nan 0.000 0.538 563 G N 1.739 110.772 108.800 0.388 0.000 2.712 563 G HA2 0.044 3.305 3.960 -1.165 0.000 0.212 563 G HA3 0.044 3.305 3.960 -1.165 0.000 0.212 563 G C -0.364 174.883 174.900 0.578 0.000 1.142 563 G CA -0.016 45.380 45.100 0.493 0.000 0.789 563 G HN 0.529 nan 8.290 nan 0.000 0.535 564 L N 2.378 123.907 121.223 0.511 0.000 2.295 564 L HA 0.484 4.125 4.340 -1.165 0.000 0.281 564 L C -2.349 174.689 176.870 0.280 0.000 1.018 564 L CA -2.579 52.460 54.840 0.331 0.000 0.841 564 L CB 1.895 44.070 42.059 0.194 0.000 1.218 564 L HN -0.189 nan 8.230 nan 0.000 0.424 565 P HA 0.388 nan 4.420 nan 0.000 0.293 565 P C -1.337 175.883 177.300 -0.134 0.000 1.300 565 P CA -0.427 62.547 63.100 -0.211 0.000 0.792 565 P CB 1.659 32.808 31.700 -0.919 0.000 0.925 566 A N 4.014 126.753 122.820 -0.135 0.000 3.007 566 A HA 0.319 3.940 4.320 -1.165 0.000 0.314 566 A C -0.295 177.057 177.584 -0.387 0.000 1.153 566 A CA -0.564 51.328 52.037 -0.241 0.000 0.780 566 A CB 0.321 19.198 19.000 -0.206 0.000 1.258 566 A HN 0.279 nan 8.150 nan 0.000 0.460 567 V N 2.433 122.001 119.914 -0.578 0.000 2.539 567 V HA 0.058 3.479 4.120 -1.165 0.000 0.300 567 V C 1.364 177.008 176.094 -0.751 0.000 1.019 567 V CA 1.710 63.601 62.300 -0.681 0.000 1.160 567 V CB 0.712 32.006 31.823 -0.883 0.000 0.901 567 V HN 1.062 nan 8.190 nan 0.000 0.481 568 S N 1.947 117.400 115.700 -0.412 0.000 2.666 568 S HA 0.063 3.834 4.470 -1.165 0.000 0.239 568 S C 0.824 175.333 174.600 -0.151 0.000 1.031 568 S CA 0.059 58.095 58.200 -0.272 0.000 1.015 568 S CB -0.346 62.740 63.200 -0.190 0.000 0.981 568 S HN 0.933 nan 8.310 nan 0.000 0.547 569 N N 0.408 119.017 118.700 -0.151 0.000 2.214 569 N HA 0.297 4.338 4.740 -1.165 0.000 0.214 569 N C 0.234 175.736 175.510 -0.014 0.000 1.132 569 N CA -0.475 52.525 53.050 -0.084 0.000 0.856 569 N CB 0.109 38.528 38.487 -0.113 0.000 1.020 569 N HN 0.269 nan 8.380 nan 0.000 0.509 570 M N 1.035 120.645 119.600 0.017 0.000 2.371 570 M HA 0.348 4.129 4.480 -1.165 0.000 0.301 570 M C -0.628 175.777 176.300 0.176 0.000 1.173 570 M CA -0.789 54.587 55.300 0.127 0.000 1.020 570 M CB 2.010 34.730 32.600 0.199 0.000 1.490 570 M HN 0.090 nan 8.290 nan 0.000 0.485 571 L N 2.263 123.594 121.223 0.180 0.000 2.333 571 L HA 0.512 4.153 4.340 -1.165 0.000 0.280 571 L C -1.510 175.443 176.870 0.138 0.000 1.004 571 L CA -0.980 53.950 54.840 0.151 0.000 0.820 571 L CB 1.365 43.472 42.059 0.080 0.000 1.247 571 L HN 0.536 nan 8.230 nan 0.000 0.416 572 L N 5.042 126.345 121.223 0.132 0.000 2.264 572 L HA 0.449 4.090 4.340 -1.165 0.000 0.289 572 L C -0.483 176.409 176.870 0.037 0.000 1.044 572 L CA 0.292 55.093 54.840 -0.065 0.000 0.807 572 L CB 1.317 43.299 42.059 -0.129 0.000 1.192 572 L HN 0.676 nan 8.230 nan 0.000 0.425 573 E N 5.762 125.902 120.200 -0.099 0.000 2.145 573 E HA 0.500 4.151 4.350 -1.165 0.000 0.270 573 E C -1.445 175.080 176.600 -0.126 0.000 0.906 573 E CA -0.491 55.870 56.400 -0.065 0.000 0.761 573 E CB 1.048 30.699 29.700 -0.081 0.000 1.116 573 E HN 0.706 nan 8.360 nan 0.000 0.408 574 I N 3.046 123.553 120.570 -0.104 0.000 2.499 574 I HA 0.305 3.776 4.170 -1.165 0.000 0.288 574 I C 0.659 176.557 176.117 -0.364 0.000 1.048 574 I CA -0.732 60.367 61.300 -0.336 0.000 1.062 574 I CB 2.061 39.838 38.000 -0.372 0.000 1.238 574 I HN 0.846 nan 8.210 nan 0.000 0.426 575 G N 4.330 112.878 108.800 -0.420 0.000 2.395 575 G HA2 -0.107 3.154 3.960 -1.165 0.000 0.300 575 G HA3 -0.107 3.154 3.960 -1.165 0.000 0.300 575 G C 1.070 176.014 174.900 0.074 0.000 0.998 575 G CA 0.878 45.945 45.100 -0.055 0.000 1.046 575 G HN 1.537 nan 8.290 nan 0.000 0.513 576 G N -1.678 107.122 108.800 -0.001 0.000 2.284 576 G HA2 -0.300 2.961 3.960 -1.165 0.000 0.261 576 G HA3 -0.300 2.961 3.960 -1.165 0.000 0.261 576 G C 0.657 175.518 174.900 -0.065 0.000 0.997 576 G CA 0.649 45.755 45.100 0.010 0.000 0.621 576 G HN 1.324 nan 8.290 nan 0.000 0.534 577 L N 1.095 122.226 121.223 -0.154 0.000 2.397 577 L HA 0.470 4.111 4.340 -1.165 0.000 0.271 577 L C 0.442 177.067 176.870 -0.408 0.000 1.148 577 L CA -0.122 54.501 54.840 -0.361 0.000 0.825 577 L CB 0.735 42.465 42.059 -0.548 0.000 1.117 577 L HN 0.244 nan 8.230 nan 0.000 0.456 578 E N 2.967 122.862 120.200 -0.509 0.000 2.187 578 E HA 0.401 4.052 4.350 -1.165 0.000 0.268 578 E C -1.510 174.772 176.600 -0.530 0.000 0.896 578 E CA -0.462 55.720 56.400 -0.364 0.000 0.766 578 E CB 1.834 31.429 29.700 -0.176 0.000 1.142 578 E HN 0.266 nan 8.360 nan 0.000 0.408 579 F N 1.520 121.438 119.950 -0.054 0.000 2.366 579 F HA 0.108 3.934 4.527 -1.168 0.000 0.366 579 F C 1.339 177.158 175.800 0.032 0.000 1.096 579 F CA -0.645 57.342 58.000 -0.020 0.000 1.060 579 F CB 1.440 40.407 39.000 -0.055 0.000 1.282 579 F HN 0.412 nan 8.300 nan 0.000 0.450 580 S N 1.217 117.025 115.700 0.180 0.000 2.607 580 S HA 0.341 4.112 4.470 -1.165 0.000 0.224 580 S C 0.672 175.384 174.600 0.186 0.000 0.969 580 S CA 0.262 58.553 58.200 0.152 0.000 0.927 580 S CB 0.038 63.304 63.200 0.111 0.000 0.772 580 S HN 0.530 nan 8.310 nan 0.000 0.533 581 A N 0.923 123.899 122.820 0.260 0.000 2.522 581 A HA 0.574 4.195 4.320 -1.165 0.000 0.285 581 A C -0.198 177.586 177.584 0.333 0.000 1.198 581 A CA -0.644 51.572 52.037 0.299 0.000 0.742 581 A CB 0.147 19.354 19.000 0.345 0.000 1.176 581 A HN 0.993 nan 8.150 nan 0.000 0.444 582 C N 0.831 120.271 119.300 0.233 0.000 3.421 582 C HA 0.508 4.269 4.460 -1.165 0.000 0.194 582 C C -2.645 172.433 174.990 0.147 0.000 1.418 582 C CA -1.849 57.275 59.018 0.175 0.000 1.226 582 C CB -0.251 27.626 27.740 0.230 0.000 1.875 582 C HN 0.567 nan 8.230 nan 0.000 0.561 583 P HA 0.303 nan 4.420 nan 0.000 0.265 583 P C -0.614 176.670 177.300 -0.026 0.000 1.193 583 P CA 0.968 63.989 63.100 -0.132 0.000 0.765 583 P CB 0.525 32.129 31.700 -0.159 0.000 0.823 584 F N -0.390 119.492 119.950 -0.112 0.000 2.613 584 F HA 0.792 4.621 4.527 -1.162 0.000 0.314 584 F C -0.796 174.913 175.800 -0.152 0.000 1.075 584 F CA -1.356 56.586 58.000 -0.098 0.000 0.945 584 F CB 1.497 40.311 39.000 -0.310 0.000 1.310 584 F HN 0.429 nan 8.300 nan 0.000 0.467 585 S N -0.071 115.757 115.700 0.214 0.000 2.550 585 S HA 0.905 4.676 4.470 -1.165 0.000 0.270 585 S C -0.791 173.754 174.600 -0.091 0.000 1.145 585 S CA -0.150 58.090 58.200 0.066 0.000 0.852 585 S CB 1.421 64.717 63.200 0.160 0.000 1.119 585 S HN 1.533 nan 8.310 nan 0.000 0.465 586 G N 0.176 108.865 108.800 -0.186 0.000 3.259 586 G HA2 0.751 4.012 3.960 -1.165 0.000 0.193 586 G HA3 0.751 4.012 3.960 -1.165 0.000 0.193 586 G C -1.377 173.477 174.900 -0.077 0.000 1.457 586 G CA -0.162 44.717 45.100 -0.369 0.000 0.771 586 G HN 1.240 nan 8.290 nan 0.000 0.765 587 W N -1.664 119.636 121.300 -0.000 0.000 3.074 587 W HA 0.769 4.730 4.660 -1.166 0.000 0.332 587 W C -1.614 174.905 176.519 0.000 0.000 1.253 587 W CA -2.250 55.115 57.345 0.033 0.000 1.180 587 W CB 0.279 29.802 29.460 0.105 0.000 1.445 587 W HN 0.440 nan 8.180 nan 0.000 0.573 588 Y N 2.549 123.039 120.300 0.316 0.000 2.397 588 Y HA 0.272 4.123 4.550 -1.166 0.000 0.335 588 Y C 0.973 176.937 175.900 0.107 0.000 1.213 588 Y CA -0.359 57.803 58.100 0.104 0.000 1.391 588 Y CB 1.077 39.489 38.460 -0.081 0.000 1.293 588 Y HN 0.437 nan 8.280 nan 0.000 0.557 589 M N 2.182 121.921 119.600 0.233 0.000 2.300 589 M HA 0.346 4.127 4.480 -1.165 0.000 0.348 589 M C 1.121 177.425 176.300 0.008 0.000 1.151 589 M CA -0.022 55.353 55.300 0.125 0.000 1.046 589 M CB 1.334 33.983 32.600 0.083 0.000 1.647 589 M HN 0.866 nan 8.290 nan 0.000 0.451 590 G N 1.441 110.208 108.800 -0.056 0.000 2.574 590 G HA2 -0.323 2.938 3.960 -1.165 0.000 0.220 590 G HA3 -0.323 2.938 3.960 -1.165 0.000 0.220 590 G C 1.168 175.930 174.900 -0.229 0.000 1.173 590 G CA 1.869 46.861 45.100 -0.180 0.000 0.772 590 G HN 0.904 nan 8.290 nan 0.000 0.585 591 T N -0.471 113.991 114.554 -0.152 0.000 2.778 591 T HA -0.140 3.511 4.350 -1.165 0.000 0.269 591 T C 1.948 176.492 174.700 -0.260 0.000 1.050 591 T CA 1.823 63.787 62.100 -0.227 0.000 1.137 591 T CB -0.435 68.272 68.868 -0.270 0.000 0.860 591 T HN 0.567 nan 8.240 nan 0.000 0.468 592 E N 0.866 120.938 120.200 -0.213 0.000 2.130 592 E HA -0.078 3.573 4.350 -1.165 0.000 0.196 592 E C 2.102 178.436 176.600 -0.444 0.000 0.998 592 E CA 1.504 57.782 56.400 -0.203 0.000 0.806 592 E CB -0.343 29.382 29.700 0.042 0.000 0.738 592 E HN 0.618 nan 8.360 nan 0.000 0.459 593 I N 0.123 120.267 120.570 -0.711 0.000 2.364 593 I HA -0.048 3.423 4.170 -1.165 0.000 0.241 593 I C 2.609 178.141 176.117 -0.974 0.000 1.082 593 I CA 0.848 61.436 61.300 -1.187 0.000 1.401 593 I CB -0.510 36.638 38.000 -1.421 0.000 1.126 593 I HN 0.100 nan 8.210 nan 0.000 0.429 594 G N 0.606 109.046 108.800 -0.600 0.000 2.422 594 G HA2 -0.145 3.116 3.960 -1.165 0.000 0.218 594 G HA3 -0.145 3.116 3.960 -1.165 0.000 0.218 594 G C 1.585 176.406 174.900 -0.133 0.000 1.146 594 G CA 1.151 46.092 45.100 -0.265 0.000 0.769 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N 0.071 119.865 119.914 -0.201 0.000 2.490 595 V HA 0.083 3.504 4.120 -1.165 0.000 0.238 595 V C 2.786 178.803 176.094 -0.127 0.000 1.056 595 V CA 0.942 63.158 62.300 -0.141 0.000 1.075 595 V CB -0.253 31.461 31.823 -0.182 0.000 0.746 595 V HN 0.118 nan 8.190 nan 0.000 0.479 596 R N 1.003 121.392 120.500 -0.185 0.000 2.052 596 R HA 0.039 3.680 4.340 -1.165 0.000 0.226 596 R C 2.060 178.289 176.300 -0.118 0.000 1.145 596 R CA 1.214 57.227 56.100 -0.145 0.000 0.952 596 R CB -1.263 28.941 30.300 -0.160 0.000 0.847 596 R HN 0.475 nan 8.270 nan 0.000 0.431 597 N N 0.632 119.169 118.700 -0.272 0.000 2.120 597 N HA -0.138 3.903 4.740 -1.165 0.000 0.188 597 N C 2.010 177.524 175.510 0.007 0.000 1.024 597 N CA 1.310 54.195 53.050 -0.275 0.000 0.852 597 N CB -0.445 37.471 38.487 -0.951 0.000 1.003 597 N HN 0.418 nan 8.380 nan 0.000 0.424 598 Y N -0.441 119.742 120.300 -0.195 0.000 2.365 598 Y HA 0.001 3.852 4.550 -1.166 0.000 0.293 598 Y C 1.878 177.818 175.900 0.067 0.000 1.119 598 Y CA 0.222 58.309 58.100 -0.021 0.000 1.203 598 Y CB 0.289 38.720 38.460 -0.048 0.000 1.026 598 Y HN 0.088 nan 8.280 nan 0.000 0.549 599 C N -0.930 118.474 119.300 0.173 0.000 3.065 599 C HA 0.156 3.917 4.460 -1.165 0.000 0.285 599 C C 0.303 175.335 174.990 0.070 0.000 1.257 599 C CA -0.695 58.391 59.018 0.114 0.000 1.691 599 C CB -0.674 27.109 27.740 0.072 0.000 2.089 599 C HN 0.235 nan 8.230 nan 0.000 0.630 600 D N 1.516 121.949 120.400 0.055 0.000 2.472 600 D HA 0.009 3.950 4.640 -1.165 0.000 0.237 600 D C 0.804 177.141 176.300 0.060 0.000 1.141 600 D CA 0.598 54.619 54.000 0.035 0.000 0.875 600 D CB 0.433 41.251 40.800 0.030 0.000 1.192 600 D HN 0.197 nan 8.370 nan 0.000 0.450 601 N N -0.283 118.442 118.700 0.042 0.000 2.244 601 N HA -0.137 3.904 4.740 -1.165 0.000 0.183 601 N C 1.252 176.790 175.510 0.046 0.000 1.016 601 N CA 0.907 53.985 53.050 0.047 0.000 0.866 601 N CB 0.122 38.630 38.487 0.035 0.000 0.980 601 N HN 0.306 nan 8.380 nan 0.000 0.430 602 S N -0.482 115.244 115.700 0.044 0.000 2.650 602 S HA 0.234 4.005 4.470 -1.165 0.000 0.219 602 S C 0.915 175.552 174.600 0.062 0.000 0.960 602 S CA -0.149 58.077 58.200 0.044 0.000 0.925 602 S CB 0.242 63.467 63.200 0.041 0.000 0.775 602 S HN 0.036 nan 8.310 nan 0.000 0.525 603 R N 0.038 120.592 120.500 0.090 0.000 2.845 603 R HA 0.371 4.012 4.340 -1.165 0.000 0.112 603 R C 0.538 176.915 176.300 0.128 0.000 1.012 603 R CA -0.546 55.648 56.100 0.156 0.000 0.744 603 R CB -1.032 29.410 30.300 0.237 0.000 0.926 603 R HN 0.281 nan 8.270 nan 0.000 0.376 604 Y N 1.952 122.340 120.300 0.146 0.000 2.616 604 Y HA 0.014 3.865 4.550 -1.166 0.000 0.296 604 Y C 0.599 176.557 175.900 0.097 0.000 1.154 604 Y CA 0.555 58.737 58.100 0.136 0.000 1.325 604 Y CB -0.731 37.864 38.460 0.225 0.000 1.007 604 Y HN 0.527 nan 8.280 nan 0.000 0.542 605 N N 1.446 120.264 118.700 0.197 0.000 2.777 605 N HA -0.228 3.813 4.740 -1.165 0.000 0.290 605 N C 0.616 176.208 175.510 0.137 0.000 1.040 605 N CA 0.344 53.476 53.050 0.138 0.000 0.819 605 N CB -0.774 37.765 38.487 0.088 0.000 0.952 605 N HN 0.639 nan 8.380 nan 0.000 0.584 606 I N -1.338 119.327 120.570 0.159 0.000 3.956 606 I HA 0.073 3.544 4.170 -1.165 0.000 0.333 606 I C 1.518 177.736 176.117 0.168 0.000 1.302 606 I CA -0.472 60.911 61.300 0.137 0.000 1.122 606 I CB 0.024 38.079 38.000 0.091 0.000 1.013 606 I HN 0.261 nan 8.210 nan 0.000 0.405 607 L N 1.234 122.570 121.223 0.189 0.000 2.013 607 L HA -0.200 3.441 4.340 -1.165 0.000 0.212 607 L C 2.658 179.733 176.870 0.341 0.000 1.073 607 L CA 1.910 56.900 54.840 0.248 0.000 0.753 607 L CB -0.481 41.691 42.059 0.188 0.000 0.890 607 L HN 0.384 nan 8.230 nan 0.000 0.432 608 E N -0.203 120.174 120.200 0.296 0.000 2.058 608 E HA -0.260 3.391 4.350 -1.165 0.000 0.194 608 E C 2.052 178.710 176.600 0.097 0.000 0.997 608 E CA 1.571 58.098 56.400 0.211 0.000 0.801 608 E CB -0.035 29.742 29.700 0.129 0.000 0.746 608 E HN 0.538 nan 8.360 nan 0.000 0.450 609 E N 0.133 120.389 120.200 0.093 0.000 2.049 609 E HA -0.200 3.451 4.350 -1.165 0.000 0.198 609 E C 2.184 178.825 176.600 0.068 0.000 1.007 609 E CA 1.560 57.990 56.400 0.051 0.000 0.809 609 E CB -0.078 29.658 29.700 0.061 0.000 0.749 609 E HN 0.073 nan 8.360 nan 0.000 0.450 610 V N 1.268 121.291 119.914 0.182 0.000 2.490 610 V HA -0.273 3.148 4.120 -1.165 0.000 0.250 610 V C 2.245 178.464 176.094 0.209 0.000 1.061 610 V CA 1.680 64.167 62.300 0.312 0.000 1.064 610 V CB -0.803 31.298 31.823 0.462 0.000 0.670 610 V HN 0.339 nan 8.190 nan 0.000 0.461 611 A N 0.091 123.026 122.820 0.193 0.000 1.858 611 A HA -0.241 3.380 4.320 -1.165 0.000 0.216 611 A C 2.313 179.846 177.584 -0.085 0.000 1.190 611 A CA 2.041 54.159 52.037 0.134 0.000 0.617 611 A CB -0.464 18.613 19.000 0.128 0.000 0.827 611 A HN 0.520 nan 8.150 nan 0.000 0.443 612 K N -0.303 120.009 120.400 -0.146 0.000 2.020 612 K HA -0.156 3.465 4.320 -1.165 0.000 0.212 612 K C 1.931 178.343 176.600 -0.313 0.000 1.050 612 K CA 1.531 57.688 56.287 -0.216 0.000 0.929 612 K CB -0.170 32.224 32.500 -0.177 0.000 0.714 612 K HN 0.191 nan 8.250 nan 0.000 0.443 613 K N 0.414 120.555 120.400 -0.433 0.000 2.281 613 K HA -0.081 3.540 4.320 -1.165 0.000 0.203 613 K C 1.788 177.776 176.600 -1.021 0.000 1.046 613 K CA 1.264 57.011 56.287 -0.900 0.000 0.938 613 K CB -0.058 31.552 32.500 -1.484 0.000 0.737 613 K HN 0.323 nan 8.250 nan 0.000 0.458 614 M N -0.357 118.919 119.600 -0.539 0.000 2.502 614 M HA -0.011 3.770 4.480 -1.165 0.000 0.243 614 M C -0.294 175.853 176.300 -0.255 0.000 1.130 614 M CA 0.123 55.222 55.300 -0.335 0.000 1.055 614 M CB -0.033 32.560 32.600 -0.011 0.000 1.457 614 M HN -0.016 nan 8.290 nan 0.000 0.488 615 D N 1.709 121.954 120.400 -0.258 0.000 2.716 615 D HA -0.143 3.798 4.640 -1.165 0.000 0.239 615 D C -0.954 175.265 176.300 -0.135 0.000 1.125 615 D CA 0.410 54.291 54.000 -0.198 0.000 0.681 615 D CB -0.900 39.783 40.800 -0.195 0.000 1.070 615 D HN 0.292 nan 8.370 nan 0.000 0.432 616 L N 0.000 121.153 121.223 -0.118 0.000 2.421 616 L HA 0.359 4.000 4.340 -1.165 0.000 0.263 616 L C 0.935 177.722 176.870 -0.138 0.000 1.122 616 L CA -0.762 54.042 54.840 -0.060 0.000 0.804 616 L CB 0.665 42.756 42.059 0.053 0.000 1.150 616 L HN 0.043 nan 8.230 nan 0.000 0.457 617 D N 2.151 122.504 120.400 -0.079 0.000 2.435 617 D HA 0.127 4.068 4.640 -1.165 0.000 0.230 617 D C 0.435 176.600 176.300 -0.225 0.000 1.215 617 D CA 0.183 54.114 54.000 -0.114 0.000 0.947 617 D CB 0.663 41.447 40.800 -0.027 0.000 1.048 617 D HN 0.359 nan 8.370 nan 0.000 0.512 618 M N 2.514 121.815 119.600 -0.498 0.000 2.568 618 M HA 0.138 3.919 4.480 -1.165 0.000 0.226 618 M C 1.641 177.723 176.300 -0.364 0.000 1.148 618 M CA -0.004 54.714 55.300 -0.970 0.000 1.007 618 M CB 0.373 32.195 32.600 -1.297 0.000 1.651 618 M HN 0.195 nan 8.290 nan 0.000 0.488 619 R N 1.523 121.931 120.500 -0.154 0.000 2.093 619 R HA -0.011 3.630 4.340 -1.165 0.000 0.224 619 R C 0.122 176.453 176.300 0.052 0.000 1.101 619 R CA 0.894 56.968 56.100 -0.044 0.000 0.979 619 R CB 0.031 30.308 30.300 -0.039 0.000 0.877 619 R HN 0.351 nan 8.270 nan 0.000 0.441 620 K N 0.087 120.553 120.400 0.109 0.000 2.376 620 K HA 0.235 3.856 4.320 -1.165 0.000 0.257 620 K C 0.485 177.232 176.600 0.245 0.000 0.939 620 K CA -0.390 55.985 56.287 0.146 0.000 0.809 620 K CB 1.920 34.476 32.500 0.092 0.000 1.121 620 K HN -0.144 nan 8.250 nan 0.000 0.425 621 T N -1.305 113.373 114.554 0.207 0.000 2.803 621 T HA -0.246 3.405 4.350 -1.165 0.000 0.269 621 T C 1.797 176.539 174.700 0.070 0.000 1.052 621 T CA 1.787 63.971 62.100 0.140 0.000 1.136 621 T CB -0.546 68.357 68.868 0.058 0.000 0.864 621 T HN 0.641 nan 8.240 nan 0.000 0.467 622 S N 1.804 117.549 115.700 0.075 0.000 2.595 622 S HA -0.056 3.715 4.470 -1.165 0.000 0.235 622 S C 2.090 176.730 174.600 0.067 0.000 0.974 622 S CA 0.830 59.060 58.200 0.050 0.000 0.942 622 S CB -0.880 62.346 63.200 0.044 0.000 0.766 622 S HN 0.813 nan 8.310 nan 0.000 0.536 623 S N 1.595 117.368 115.700 0.122 0.000 2.527 623 S HA 0.229 4.000 4.470 -1.165 0.000 0.222 623 S C 1.011 175.685 174.600 0.124 0.000 0.985 623 S CA 0.258 58.542 58.200 0.141 0.000 0.921 623 S CB -0.926 62.402 63.200 0.213 0.000 0.772 623 S HN 0.627 nan 8.310 nan 0.000 0.529 624 L N 0.727 121.985 121.223 0.059 0.000 3.865 624 L HA -0.178 3.463 4.340 -1.165 0.000 0.408 624 L C 1.668 178.529 176.870 -0.016 0.000 1.209 624 L CA 0.753 55.571 54.840 -0.036 0.000 0.940 624 L CB -2.543 39.513 42.059 -0.006 0.000 1.971 624 L HN 0.742 nan 8.230 nan 0.000 0.899 625 W N 0.246 121.563 121.300 0.028 0.000 2.358 625 W HA -0.168 3.793 4.660 -1.165 0.000 0.303 625 W C 1.770 178.318 176.519 0.048 0.000 1.208 625 W CA 1.411 58.778 57.345 0.036 0.000 1.274 625 W CB -0.817 28.659 29.460 0.025 0.000 1.138 625 W HN 0.230 nan 8.180 nan 0.000 0.515 626 K N 1.024 120.855 120.400 -0.948 0.000 2.074 626 K HA -0.202 3.419 4.320 -1.165 0.000 0.209 626 K C 1.513 177.959 176.600 -0.257 0.000 1.048 626 K CA 2.537 58.349 56.287 -0.792 0.000 0.926 626 K CB -0.379 31.502 32.500 -1.032 0.000 0.713 626 K HN 0.091 nan 8.250 nan 0.000 0.444 627 D N 0.356 120.632 120.400 -0.207 0.000 2.117 627 D HA -0.139 3.802 4.640 -1.165 0.000 0.198 627 D C 1.984 178.286 176.300 0.004 0.000 0.982 627 D CA 1.029 54.977 54.000 -0.086 0.000 0.828 627 D CB 0.018 40.773 40.800 -0.075 0.000 0.967 627 D HN 0.220 nan 8.370 nan 0.000 0.464 628 Q N 0.235 120.068 119.800 0.055 0.000 2.046 628 Q HA -0.080 3.561 4.340 -1.165 0.000 0.200 628 Q C 2.346 178.444 176.000 0.163 0.000 0.975 628 Q CA 1.272 57.146 55.803 0.118 0.000 0.836 628 Q CB -0.200 28.631 28.738 0.156 0.000 0.896 628 Q HN 0.288 nan 8.270 nan 0.000 0.428 629 A N 1.120 124.064 122.820 0.206 0.000 1.892 629 A HA -0.231 3.390 4.320 -1.165 0.000 0.218 629 A C 2.088 179.790 177.584 0.197 0.000 1.188 629 A CA 1.485 53.681 52.037 0.264 0.000 0.631 629 A CB -0.893 18.300 19.000 0.322 0.000 0.822 629 A HN 0.361 nan 8.150 nan 0.000 0.447 630 L N 0.147 121.436 121.223 0.110 0.000 1.997 630 L HA -0.204 3.437 4.340 -1.165 0.000 0.216 630 L C 2.463 179.372 176.870 0.064 0.000 1.074 630 L CA 2.445 57.325 54.840 0.066 0.000 0.763 630 L CB -0.657 41.399 42.059 -0.006 0.000 0.890 630 L HN 0.209 nan 8.230 nan 0.000 0.434 631 V N -0.190 119.760 119.914 0.059 0.000 2.282 631 V HA -0.302 3.120 4.120 -1.165 0.000 0.249 631 V C 2.658 178.785 176.094 0.055 0.000 1.057 631 V CA 2.027 64.359 62.300 0.054 0.000 1.032 631 V CB -0.900 30.960 31.823 0.062 0.000 0.645 631 V HN 0.486 nan 8.190 nan 0.000 0.447 632 E N 0.088 120.348 120.200 0.100 0.000 2.051 632 E HA -0.170 3.481 4.350 -1.165 0.000 0.192 632 E C 2.173 178.779 176.600 0.009 0.000 0.991 632 E CA 1.438 57.895 56.400 0.094 0.000 0.799 632 E CB -0.452 29.359 29.700 0.185 0.000 0.748 632 E HN 0.591 nan 8.360 nan 0.000 0.449 633 I N 1.644 122.289 120.570 0.126 0.000 2.315 633 I HA -0.273 3.198 4.170 -1.165 0.000 0.251 633 I C 2.011 178.176 176.117 0.082 0.000 1.125 633 I CA 0.931 62.346 61.300 0.192 0.000 1.392 633 I CB -0.305 37.881 38.000 0.310 0.000 1.065 633 I HN 0.095 nan 8.210 nan 0.000 0.424 634 N N 0.535 119.246 118.700 0.018 0.000 2.376 634 N HA 0.039 4.080 4.740 -1.165 0.000 0.177 634 N C 1.959 177.426 175.510 -0.071 0.000 1.024 634 N CA 0.862 53.895 53.050 -0.029 0.000 0.893 634 N CB 0.299 38.773 38.487 -0.023 0.000 0.980 634 N HN 0.353 nan 8.380 nan 0.000 0.439 635 I N 1.195 121.689 120.570 -0.127 0.000 2.394 635 I HA -0.172 3.299 4.170 -1.165 0.000 0.251 635 I C 2.303 178.233 176.117 -0.311 0.000 1.136 635 I CA 0.500 61.672 61.300 -0.213 0.000 1.425 635 I CB -0.043 37.779 38.000 -0.295 0.000 1.079 635 I HN 0.042 nan 8.210 nan 0.000 0.425 636 A N 0.089 122.654 122.820 -0.425 0.000 1.929 636 A HA -0.104 3.517 4.320 -1.165 0.000 0.216 636 A C 2.377 179.943 177.584 -0.031 0.000 1.176 636 A CA 1.179 52.977 52.037 -0.399 0.000 0.628 636 A CB -0.731 17.816 19.000 -0.755 0.000 0.816 636 A HN 0.206 nan 8.150 nan 0.000 0.444 637 V N 0.264 120.181 119.914 0.005 0.000 2.237 637 V HA -0.275 3.146 4.120 -1.165 0.000 0.245 637 V C 2.590 178.704 176.094 0.033 0.000 1.046 637 V CA 2.107 64.436 62.300 0.048 0.000 1.007 637 V CB -0.840 30.914 31.823 -0.114 0.000 0.638 637 V HN 0.586 nan 8.190 nan 0.000 0.445 638 L N -1.223 119.975 121.223 -0.042 0.000 2.043 638 L HA -0.272 3.369 4.340 -1.165 0.000 0.212 638 L C 2.495 179.399 176.870 0.057 0.000 1.075 638 L CA 2.306 57.136 54.840 -0.016 0.000 0.752 638 L CB -0.776 41.267 42.059 -0.026 0.000 0.891 638 L HN 0.461 nan 8.230 nan 0.000 0.432 639 Y N 0.565 120.820 120.300 -0.075 0.000 2.114 639 Y HA -0.288 3.563 4.550 -1.164 0.000 0.284 639 Y C 2.814 178.707 175.900 -0.011 0.000 1.143 639 Y CA 1.804 59.853 58.100 -0.085 0.000 1.135 639 Y CB -0.390 37.947 38.460 -0.204 0.000 0.980 639 Y HN 0.067 nan 8.280 nan 0.000 0.499 640 S N 0.260 115.932 115.700 -0.046 0.000 2.359 640 S HA -0.203 3.568 4.470 -1.165 0.000 0.224 640 S C 1.818 176.394 174.600 -0.039 0.000 1.035 640 S CA 1.677 59.844 58.200 -0.055 0.000 1.018 640 S CB -0.815 62.477 63.200 0.153 0.000 0.876 640 S HN 0.443 nan 8.310 nan 0.000 0.448 641 F N 1.823 121.711 119.950 -0.103 0.000 2.102 641 F HA -0.096 3.732 4.527 -1.166 0.000 0.298 641 F C 2.704 178.438 175.800 -0.110 0.000 1.105 641 F CA 1.181 59.139 58.000 -0.070 0.000 1.239 641 F CB -0.731 38.252 39.000 -0.030 0.000 0.991 641 F HN 0.210 nan 8.300 nan 0.000 0.474 642 Q N -0.720 119.105 119.800 0.043 0.000 2.124 642 Q HA -0.166 3.475 4.340 -1.165 0.000 0.202 642 Q C 2.373 178.285 176.000 -0.146 0.000 0.977 642 Q CA 1.803 57.574 55.803 -0.053 0.000 0.850 642 Q CB -0.346 28.356 28.738 -0.060 0.000 0.901 642 Q HN 0.267 nan 8.270 nan 0.000 0.429 643 S N 1.075 116.608 115.700 -0.278 0.000 2.368 643 S HA -0.122 3.649 4.470 -1.165 0.000 0.225 643 S C 0.943 175.430 174.600 -0.188 0.000 1.030 643 S CA 1.278 59.296 58.200 -0.303 0.000 0.999 643 S CB -0.120 62.771 63.200 -0.515 0.000 0.844 643 S HN 0.342 nan 8.310 nan 0.000 0.459 644 D N 0.414 120.708 120.400 -0.176 0.000 2.324 644 D HA 0.163 4.104 4.640 -1.165 0.000 0.235 644 D C 0.388 176.615 176.300 -0.122 0.000 1.095 644 D CA 0.200 54.112 54.000 -0.146 0.000 0.871 644 D CB -0.114 40.580 40.800 -0.177 0.000 0.906 644 D HN 0.097 nan 8.370 nan 0.000 0.522 645 K N -0.623 119.713 120.400 -0.106 0.000 3.071 645 K HA -0.144 3.477 4.320 -1.165 0.000 0.265 645 K C -1.001 175.556 176.600 -0.072 0.000 1.060 645 K CA 0.172 56.410 56.287 -0.081 0.000 0.767 645 K CB -1.455 31.002 32.500 -0.072 0.000 1.241 645 K HN 0.020 nan 8.250 nan 0.000 0.486 646 V N 1.129 121.001 119.914 -0.071 0.000 2.472 646 V HA 0.263 3.684 4.120 -1.165 0.000 0.290 646 V C 0.807 176.953 176.094 0.087 0.000 1.037 646 V CA -0.619 61.660 62.300 -0.034 0.000 0.908 646 V CB 1.839 33.542 31.823 -0.200 0.000 0.985 646 V HN 0.273 nan 8.190 nan 0.000 0.454 647 T N 6.157 120.746 114.554 0.058 0.000 2.928 647 T HA 0.486 4.137 4.350 -1.165 0.000 0.305 647 T C -0.246 174.536 174.700 0.136 0.000 1.035 647 T CA 0.635 62.712 62.100 -0.039 0.000 1.145 647 T CB 0.213 68.917 68.868 -0.273 0.000 0.963 647 T HN 0.586 nan 8.240 nan 0.000 0.545 648 I N 2.063 122.644 120.570 0.018 0.000 2.800 648 I HA 0.544 4.015 4.170 -1.165 0.000 0.294 648 I C -1.627 174.511 176.117 0.035 0.000 1.538 648 I CA -0.858 60.498 61.300 0.095 0.000 1.010 648 I CB 1.756 39.772 38.000 0.026 0.000 1.381 648 I HN 0.456 nan 8.210 nan 0.000 0.462 649 V N 5.338 125.328 119.914 0.128 0.000 2.735 649 V HA 0.529 3.950 4.120 -1.165 0.000 0.310 649 V C -1.138 174.996 176.094 0.067 0.000 1.061 649 V CA -0.225 62.143 62.300 0.112 0.000 0.913 649 V CB 2.285 34.255 31.823 0.243 0.000 1.005 649 V HN 0.866 nan 8.190 nan 0.000 0.428 650 D N 3.538 123.952 120.400 0.022 0.000 2.312 650 D HA 0.246 4.187 4.640 -1.165 0.000 0.248 650 D C 1.244 177.507 176.300 -0.063 0.000 1.086 650 D CA -0.111 53.871 54.000 -0.030 0.000 0.948 650 D CB 0.604 41.348 40.800 -0.093 0.000 1.162 650 D HN 0.731 nan 8.370 nan 0.000 0.446 651 H N 0.465 119.451 119.070 -0.140 0.000 2.457 651 H HA -0.176 3.681 4.556 -1.165 0.000 0.297 651 H C 0.958 176.177 175.328 -0.181 0.000 1.092 651 H CA 1.386 57.320 56.048 -0.190 0.000 1.309 651 H CB -0.631 28.959 29.762 -0.287 0.000 1.382 651 H HN 0.539 nan 8.280 nan 0.000 0.535 652 H N 0.597 119.470 119.070 -0.328 0.000 2.326 652 H HA -0.056 3.801 4.556 -1.165 0.000 0.301 652 H C 2.468 177.773 175.328 -0.038 0.000 1.081 652 H CA 1.411 57.368 56.048 -0.152 0.000 1.334 652 H CB -0.192 29.445 29.762 -0.207 0.000 1.385 652 H HN 0.379 nan 8.280 nan 0.000 0.504 653 S N 0.322 116.063 115.700 0.069 0.000 2.383 653 S HA -0.064 3.707 4.470 -1.165 0.000 0.227 653 S C 2.384 177.047 174.600 0.104 0.000 1.026 653 S CA 0.933 59.180 58.200 0.078 0.000 0.981 653 S CB -0.224 63.011 63.200 0.057 0.000 0.818 653 S HN 0.474 nan 8.310 nan 0.000 0.472 654 A N 0.930 123.812 122.820 0.103 0.000 1.902 654 A HA -0.081 3.540 4.320 -1.165 0.000 0.217 654 A C 2.441 180.121 177.584 0.161 0.000 1.181 654 A CA 2.340 54.461 52.037 0.140 0.000 0.623 654 A CB -1.577 17.498 19.000 0.125 0.000 0.818 654 A HN 0.749 nan 8.150 nan 0.000 0.443 655 T N -2.078 112.555 114.554 0.131 0.000 2.857 655 T HA -0.132 3.519 4.350 -1.165 0.000 0.266 655 T C 1.748 176.572 174.700 0.207 0.000 1.048 655 T CA 1.423 63.623 62.100 0.165 0.000 1.139 655 T CB -0.337 68.598 68.868 0.111 0.000 0.874 655 T HN 0.623 nan 8.240 nan 0.000 0.455 656 E N 1.233 121.530 120.200 0.161 0.000 2.077 656 E HA -0.151 3.500 4.350 -1.165 0.000 0.193 656 E C 2.267 178.953 176.600 0.144 0.000 0.989 656 E CA 1.415 57.900 56.400 0.141 0.000 0.800 656 E CB -0.255 29.510 29.700 0.108 0.000 0.746 656 E HN 0.559 nan 8.360 nan 0.000 0.452 657 S N 0.142 115.936 115.700 0.156 0.000 2.383 657 S HA -0.127 3.644 4.470 -1.165 0.000 0.227 657 S C 1.477 176.186 174.600 0.182 0.000 1.026 657 S CA 0.952 59.242 58.200 0.150 0.000 0.981 657 S CB -0.413 62.880 63.200 0.154 0.000 0.818 657 S HN 0.369 nan 8.310 nan 0.000 0.472 658 F N 2.597 122.612 119.950 0.110 0.000 2.134 658 F HA -0.097 3.730 4.527 -1.165 0.000 0.299 658 F C 1.867 177.757 175.800 0.149 0.000 1.097 658 F CA 1.004 59.088 58.000 0.139 0.000 1.264 658 F CB -0.288 38.774 39.000 0.104 0.000 1.001 658 F HN 0.077 nan 8.300 nan 0.000 0.479 659 I N 0.748 121.387 120.570 0.116 0.000 2.163 659 I HA -0.327 3.144 4.170 -1.165 0.000 0.243 659 I C 2.440 178.526 176.117 -0.051 0.000 1.085 659 I CA 1.647 62.964 61.300 0.028 0.000 1.347 659 I CB -1.398 36.667 38.000 0.109 0.000 1.044 659 I HN 0.229 nan 8.210 nan 0.000 0.408 660 K N 0.096 120.498 120.400 0.004 0.000 2.057 660 K HA -0.273 3.348 4.320 -1.165 0.000 0.207 660 K C 2.353 178.938 176.600 -0.025 0.000 1.049 660 K CA 1.718 58.006 56.287 0.003 0.000 0.931 660 K CB -0.232 32.292 32.500 0.040 0.000 0.714 660 K HN 0.313 nan 8.250 nan 0.000 0.440 661 H N 0.382 119.358 119.070 -0.155 0.000 2.353 661 H HA -0.063 3.795 4.556 -1.164 0.000 0.300 661 H C 2.054 177.231 175.328 -0.252 0.000 1.090 661 H CA 2.215 58.145 56.048 -0.197 0.000 1.327 661 H CB -0.122 29.491 29.762 -0.249 0.000 1.383 661 H HN 0.141 nan 8.280 nan 0.000 0.508 662 M N 0.162 119.440 119.600 -0.537 0.000 2.080 662 M HA -0.198 3.583 4.480 -1.165 0.000 0.260 662 M C 2.045 178.283 176.300 -0.103 0.000 1.068 662 M CA 2.213 57.270 55.300 -0.405 0.000 1.109 662 M CB -0.066 32.348 32.600 -0.309 0.000 1.342 662 M HN 0.484 nan 8.290 nan 0.000 0.405 663 E N -0.138 120.002 120.200 -0.099 0.000 2.085 663 E HA -0.206 3.445 4.350 -1.165 0.000 0.194 663 E C 1.657 178.246 176.600 -0.018 0.000 0.994 663 E CA 1.278 57.658 56.400 -0.033 0.000 0.801 663 E CB -0.315 29.358 29.700 -0.044 0.000 0.743 663 E HN 0.574 nan 8.360 nan 0.000 0.453 664 N N 1.024 119.681 118.700 -0.072 0.000 2.120 664 N HA -0.154 3.887 4.740 -1.165 0.000 0.188 664 N C 1.685 177.139 175.510 -0.093 0.000 1.024 664 N CA 0.926 53.943 53.050 -0.056 0.000 0.852 664 N CB -0.206 38.264 38.487 -0.029 0.000 1.003 664 N HN 0.182 nan 8.380 nan 0.000 0.424 665 E N 0.336 120.402 120.200 -0.224 0.000 2.110 665 E HA -0.141 3.510 4.350 -1.165 0.000 0.193 665 E C 1.890 178.361 176.600 -0.216 0.000 0.988 665 E CA 0.750 56.978 56.400 -0.287 0.000 0.804 665 E CB -0.409 28.981 29.700 -0.516 0.000 0.745 665 E HN 0.486 nan 8.360 nan 0.000 0.458 666 Y N 1.252 121.455 120.300 -0.162 0.000 2.181 666 Y HA -0.193 3.658 4.550 -1.165 0.000 0.288 666 Y C 2.557 178.414 175.900 -0.071 0.000 1.146 666 Y CA 2.025 60.067 58.100 -0.096 0.000 1.164 666 Y CB -0.050 38.364 38.460 -0.076 0.000 0.982 666 Y HN 0.088 nan 8.280 nan 0.000 0.515 667 R N -2.133 118.405 120.500 0.063 0.000 2.276 667 R HA 0.090 3.731 4.340 -1.165 0.000 0.196 667 R C 1.289 177.584 176.300 -0.008 0.000 0.961 667 R CA 1.337 57.455 56.100 0.029 0.000 1.024 667 R CB -0.884 29.434 30.300 0.029 0.000 0.940 667 R HN 0.194 nan 8.270 nan 0.000 0.480 668 C N -0.720 118.561 119.300 -0.032 0.000 3.019 668 C HA 0.403 4.164 4.460 -1.165 0.000 0.295 668 C C 1.904 176.861 174.990 -0.055 0.000 1.256 668 C CA -0.367 58.633 59.018 -0.030 0.000 1.706 668 C CB -0.240 27.496 27.740 -0.007 0.000 2.153 668 C HN 0.579 nan 8.230 nan 0.000 0.618 669 R N -0.087 120.350 120.500 -0.104 0.000 2.544 669 R HA 0.261 3.902 4.340 -1.165 0.000 0.303 669 R C 1.310 177.507 176.300 -0.171 0.000 0.939 669 R CA 0.910 56.929 56.100 -0.134 0.000 1.102 669 R CB 0.458 30.652 30.300 -0.177 0.000 1.440 669 R HN 0.366 nan 8.270 nan 0.000 0.532 670 G N 0.063 108.756 108.800 -0.178 0.000 2.143 670 G HA2 -0.175 3.086 3.960 -1.165 0.000 0.249 670 G HA3 -0.175 3.086 3.960 -1.165 0.000 0.249 670 G C 0.173 174.849 174.900 -0.374 0.000 0.981 670 G CA 0.178 45.159 45.100 -0.198 0.000 0.665 670 G HN 0.830 nan 8.290 nan 0.000 0.528 671 G N -2.470 105.952 108.800 -0.630 0.000 2.341 671 G HA2 0.528 3.789 3.960 -1.165 0.000 0.293 671 G HA3 0.528 3.789 3.960 -1.165 0.000 0.293 671 G C -0.848 173.614 174.900 -0.730 0.000 1.298 671 G CA 0.460 44.903 45.100 -1.095 0.000 0.868 671 G HN 1.897 nan 8.290 nan 0.000 0.540 672 C N 2.179 121.162 119.300 -0.529 0.000 3.044 672 C HA 0.606 4.367 4.460 -1.165 0.000 0.382 672 C C -2.517 172.366 174.990 -0.178 0.000 1.071 672 C CA -1.031 57.825 59.018 -0.271 0.000 1.296 672 C CB 0.661 28.256 27.740 -0.242 0.000 1.730 672 C HN 0.724 nan 8.230 nan 0.000 0.513 673 P HA 0.349 nan 4.420 nan 0.000 0.262 673 P C -0.532 176.648 177.300 -0.200 0.000 1.182 673 P CA 0.775 63.462 63.100 -0.689 0.000 0.761 673 P CB 0.901 32.016 31.700 -0.976 0.000 0.795 674 A N 2.478 125.250 122.820 -0.079 0.000 2.488 674 A HA 0.408 4.029 4.320 -1.165 0.000 0.298 674 A C -1.102 176.523 177.584 0.069 0.000 1.044 674 A CA -0.554 51.530 52.037 0.078 0.000 0.693 674 A CB 1.322 20.497 19.000 0.291 0.000 1.272 674 A HN 0.445 nan 8.150 nan 0.000 0.402 675 D N 1.970 122.397 120.400 0.047 0.000 2.467 675 D HA 0.154 4.095 4.640 -1.165 0.000 0.220 675 D C 0.786 177.207 176.300 0.201 0.000 1.103 675 D CA -0.519 53.543 54.000 0.104 0.000 0.886 675 D CB 0.290 41.099 40.800 0.016 0.000 1.025 675 D HN 0.592 nan 8.370 nan 0.000 0.514 676 W N 3.801 125.126 121.300 0.041 0.000 2.321 676 W HA -0.273 3.688 4.660 -1.165 0.000 0.306 676 W C 1.676 178.224 176.519 0.049 0.000 1.217 676 W CA 1.210 58.571 57.345 0.025 0.000 1.257 676 W CB 0.084 29.540 29.460 -0.007 0.000 1.145 676 W HN 0.303 nan 8.180 nan 0.000 0.509 677 V N -0.553 119.672 119.914 0.518 0.000 2.392 677 V HA -0.320 3.101 4.120 -1.165 0.000 0.249 677 V C 1.525 177.754 176.094 0.225 0.000 1.059 677 V CA 2.107 64.653 62.300 0.409 0.000 1.051 677 V CB -0.929 31.126 31.823 0.387 0.000 0.658 677 V HN 0.314 nan 8.190 nan 0.000 0.455 678 W N -1.433 119.863 121.300 -0.007 0.000 2.630 678 W HA 0.231 4.191 4.660 -1.166 0.000 0.271 678 W C 2.190 178.605 176.519 -0.172 0.000 1.244 678 W CA -0.061 57.243 57.345 -0.070 0.000 1.353 678 W CB -0.116 29.319 29.460 -0.040 0.000 1.080 678 W HN 0.072 nan 8.180 nan 0.000 0.594 679 I N -0.025 120.523 120.570 -0.036 0.000 2.315 679 I HA -0.103 3.368 4.170 -1.165 0.000 0.248 679 I C 0.662 176.584 176.117 -0.325 0.000 1.117 679 I CA 0.879 62.022 61.300 -0.261 0.000 1.404 679 I CB -1.537 36.220 38.000 -0.405 0.000 1.071 679 I HN -0.410 nan 8.210 nan 0.000 0.419 680 V N 4.040 123.675 119.914 -0.465 0.000 2.485 680 V HA 0.056 3.477 4.120 -1.165 0.000 0.287 680 V C -1.864 174.050 176.094 -0.300 0.000 1.022 680 V CA -1.027 60.977 62.300 -0.492 0.000 1.067 680 V CB -0.013 31.276 31.823 -0.891 0.000 0.967 680 V HN 0.140 nan 8.190 nan 0.000 0.479 681 P HA 0.083 nan 4.420 nan 0.000 0.266 681 P C -1.842 175.317 177.300 -0.235 0.000 1.193 681 P CA -0.985 61.982 63.100 -0.223 0.000 0.770 681 P CB 0.008 31.573 31.700 -0.224 0.000 0.836 682 P HA -0.007 nan 4.420 nan 0.000 0.247 682 P C -0.028 177.147 177.300 -0.208 0.000 1.225 682 P CA 1.103 64.075 63.100 -0.214 0.000 0.768 682 P CB -0.032 31.540 31.700 -0.214 0.000 1.020 683 M N -5.070 114.369 119.600 -0.268 0.000 2.569 683 M HA 0.497 4.278 4.480 -1.165 0.000 0.279 683 M C -0.271 175.887 176.300 -0.236 0.000 1.253 683 M CA -0.661 54.493 55.300 -0.244 0.000 0.867 683 M CB 1.860 34.294 32.600 -0.277 0.000 1.727 683 M HN -0.371 nan 8.290 nan 0.000 0.467 684 S N 0.411 116.029 115.700 -0.136 0.000 3.477 684 S HA -0.201 3.570 4.470 -1.165 0.000 0.357 684 S C 1.160 175.709 174.600 -0.085 0.000 1.083 684 S CA 0.953 59.113 58.200 -0.067 0.000 1.042 684 S CB -2.052 61.180 63.200 0.053 0.000 0.911 684 S HN 1.228 nan 8.310 nan 0.000 0.490 685 G N 2.429 111.149 108.800 -0.133 0.000 2.681 685 G HA2 -0.384 2.877 3.960 -1.165 0.000 0.220 685 G HA3 -0.384 2.877 3.960 -1.165 0.000 0.220 685 G C 1.493 176.254 174.900 -0.232 0.000 1.210 685 G CA 1.804 46.832 45.100 -0.121 0.000 0.783 685 G HN 1.339 nan 8.290 nan 0.000 0.609 686 S N 0.847 116.117 115.700 -0.716 0.000 2.507 686 S HA 0.004 3.775 4.470 -1.165 0.000 0.235 686 S C 2.196 176.739 174.600 -0.094 0.000 0.988 686 S CA 1.133 58.793 58.200 -0.899 0.000 0.944 686 S CB -0.469 61.977 63.200 -1.257 0.000 0.762 686 S HN 0.794 nan 8.310 nan 0.000 0.526 687 I N 0.580 121.144 120.570 -0.011 0.000 3.684 687 I HA 0.196 3.667 4.170 -1.165 0.000 0.304 687 I C 0.524 176.770 176.117 0.214 0.000 1.278 687 I CA -0.120 61.256 61.300 0.127 0.000 1.272 687 I CB -0.787 37.290 38.000 0.128 0.000 1.029 687 I HN 0.229 nan 8.210 nan 0.000 0.458 688 T N -1.227 113.443 114.554 0.193 0.000 2.907 688 T HA 0.422 4.073 4.350 -1.165 0.000 0.284 688 T C -1.475 173.386 174.700 0.269 0.000 1.004 688 T CA -1.890 60.339 62.100 0.215 0.000 1.063 688 T CB 1.586 70.530 68.868 0.127 0.000 0.992 688 T HN -0.072 nan 8.240 nan 0.000 0.483 689 P HA -0.078 nan 4.420 nan 0.000 0.220 689 P C 1.767 179.251 177.300 0.307 0.000 1.148 689 P CA 0.882 64.163 63.100 0.303 0.000 0.803 689 P CB -0.350 31.478 31.700 0.213 0.000 0.782 690 V N -3.915 116.123 119.914 0.206 0.000 2.720 690 V HA -0.188 3.233 4.120 -1.165 0.000 0.256 690 V C 2.351 178.484 176.094 0.065 0.000 1.082 690 V CA 1.132 63.507 62.300 0.126 0.000 1.101 690 V CB -2.236 29.580 31.823 -0.013 0.000 0.693 690 V HN -0.118 nan 8.190 nan 0.000 0.479 691 F N 1.777 121.686 119.950 -0.069 0.000 2.126 691 F HA -0.156 3.671 4.527 -1.165 0.000 0.299 691 F C 2.489 178.375 175.800 0.142 0.000 1.096 691 F CA 2.206 60.161 58.000 -0.075 0.000 1.255 691 F CB -0.269 38.585 39.000 -0.245 0.000 0.997 691 F HN 0.265 nan 8.300 nan 0.000 0.479 692 H N -1.062 118.295 119.070 0.479 0.000 2.539 692 H HA 0.083 3.940 4.556 -1.165 0.000 0.267 692 H C 0.339 175.890 175.328 0.372 0.000 0.982 692 H CA 0.221 56.516 56.048 0.411 0.000 1.146 692 H CB -0.175 29.824 29.762 0.395 0.000 1.382 692 H HN 0.241 nan 8.280 nan 0.000 0.577 693 Q N 2.130 122.184 119.800 0.424 0.000 2.360 693 Q HA 0.123 3.765 4.340 -1.165 0.000 0.254 693 Q C -0.476 175.746 176.000 0.370 0.000 0.975 693 Q CA -0.314 55.697 55.803 0.347 0.000 0.912 693 Q CB 0.561 29.470 28.738 0.286 0.000 1.212 693 Q HN 0.242 nan 8.270 nan 0.000 0.452 694 E N 3.512 123.882 120.200 0.283 0.000 2.413 694 E HA 0.173 3.824 4.350 -1.165 0.000 0.263 694 E C -0.486 176.244 176.600 0.216 0.000 1.015 694 E CA 0.439 56.966 56.400 0.211 0.000 0.916 694 E CB 0.725 30.535 29.700 0.183 0.000 0.947 694 E HN 0.606 nan 8.360 nan 0.000 0.440 695 M N 2.376 122.107 119.600 0.219 0.000 2.550 695 M HA 0.396 4.177 4.480 -1.165 0.000 0.292 695 M C -1.088 175.325 176.300 0.188 0.000 1.221 695 M CA -0.647 54.800 55.300 0.246 0.000 0.873 695 M CB 1.837 34.633 32.600 0.326 0.000 1.727 695 M HN 0.231 nan 8.290 nan 0.000 0.459 696 L N 1.715 123.065 121.223 0.211 0.000 2.322 696 L HA 0.517 4.158 4.340 -1.165 0.000 0.281 696 L C -0.558 176.394 176.870 0.136 0.000 1.014 696 L CA -0.427 54.537 54.840 0.206 0.000 0.815 696 L CB 1.652 43.888 42.059 0.296 0.000 1.247 696 L HN 0.708 nan 8.230 nan 0.000 0.421 697 N N 2.833 121.605 118.700 0.121 0.000 2.408 697 N HA 0.570 4.611 4.740 -1.165 0.000 0.280 697 N C -1.740 173.840 175.510 0.118 0.000 1.002 697 N CA -0.416 52.636 53.050 0.003 0.000 0.907 697 N CB 1.347 39.852 38.487 0.029 0.000 1.161 697 N HN 0.476 nan 8.380 nan 0.000 0.488 698 Y N -0.115 120.195 120.300 0.018 0.000 2.656 698 Y HA 0.450 4.301 4.550 -1.165 0.000 0.334 698 Y C -1.352 174.543 175.900 -0.007 0.000 1.179 698 Y CA -1.360 56.747 58.100 0.011 0.000 1.050 698 Y CB 0.745 39.224 38.460 0.032 0.000 1.308 698 Y HN 0.199 nan 8.280 nan 0.000 0.456 699 R N 2.651 123.251 120.500 0.168 0.000 2.229 699 R HA 0.629 4.270 4.340 -1.165 0.000 0.332 699 R C -1.276 175.083 176.300 0.099 0.000 0.989 699 R CA -0.614 55.526 56.100 0.067 0.000 0.842 699 R CB 1.244 31.562 30.300 0.031 0.000 1.119 699 R HN 0.670 nan 8.270 nan 0.000 0.456 700 L N 1.166 122.421 121.223 0.053 0.000 2.330 700 L HA 0.527 4.168 4.340 -1.165 0.000 0.271 700 L C 0.386 177.259 176.870 0.005 0.000 1.013 700 L CA -0.771 54.100 54.840 0.052 0.000 0.816 700 L CB 2.207 44.297 42.059 0.052 0.000 1.287 700 L HN 0.480 nan 8.230 nan 0.000 0.435 701 T N 1.365 115.930 114.554 0.019 0.000 2.887 701 T HA 0.535 4.186 4.350 -1.165 0.000 0.288 701 T C -2.579 172.149 174.700 0.047 0.000 1.021 701 T CA -1.691 60.410 62.100 0.002 0.000 1.000 701 T CB 1.974 70.846 68.868 0.006 0.000 1.034 701 T HN 0.230 nan 8.240 nan 0.000 0.467 702 P HA 0.266 nan 4.420 nan 0.000 0.269 702 P C -1.152 176.060 177.300 -0.148 0.000 1.217 702 P CA -0.105 62.935 63.100 -0.100 0.000 0.783 702 P CB 0.487 32.101 31.700 -0.143 0.000 0.898 703 S N 0.024 115.588 115.700 -0.228 0.000 2.625 703 S HA 0.658 4.429 4.470 -1.165 0.000 0.271 703 S C -1.457 172.929 174.600 -0.357 0.000 1.161 703 S CA -0.826 57.235 58.200 -0.232 0.000 0.820 703 S CB 0.721 63.853 63.200 -0.114 0.000 1.137 703 S HN 0.120 nan 8.310 nan 0.000 0.470 704 F N 1.285 121.170 119.950 -0.108 0.000 2.427 704 F HA 0.626 4.453 4.527 -1.167 0.000 0.346 704 F C 0.759 176.462 175.800 -0.162 0.000 1.120 704 F CA -0.261 57.679 58.000 -0.101 0.000 1.033 704 F CB 1.544 40.474 39.000 -0.117 0.000 1.126 704 F HN 0.513 nan 8.300 nan 0.000 0.462 705 E N 2.225 122.446 120.200 0.034 0.000 2.336 705 E HA 0.285 3.937 4.350 -1.165 0.000 0.267 705 E C -1.240 175.332 176.600 -0.047 0.000 0.906 705 E CA -0.892 55.460 56.400 -0.080 0.000 0.781 705 E CB 2.163 31.847 29.700 -0.027 0.000 1.261 705 E HN 0.507 nan 8.360 nan 0.000 0.436 706 Y N 0.911 121.218 120.300 0.012 0.000 2.314 706 Y HA 0.139 3.989 4.550 -1.166 0.000 0.334 706 Y C 1.050 176.937 175.900 -0.023 0.000 1.266 706 Y CA -0.129 57.965 58.100 -0.010 0.000 1.391 706 Y CB 1.030 39.475 38.460 -0.025 0.000 1.306 706 Y HN 0.311 nan 8.280 nan 0.000 0.558 707 Q N 1.339 121.221 119.800 0.137 0.000 2.418 707 Q HA 0.518 4.159 4.340 -1.165 0.000 0.282 707 Q C -3.150 172.807 176.000 -0.072 0.000 1.044 707 Q CA -2.386 53.428 55.803 0.020 0.000 0.813 707 Q CB 1.817 30.557 28.738 0.003 0.000 1.428 707 Q HN 0.315 nan 8.270 nan 0.000 0.402 708 P HA 0.072 nan 4.420 nan 0.000 0.266 708 P C -0.937 176.149 177.300 -0.356 0.000 1.195 708 P CA 0.077 63.058 63.100 -0.199 0.000 0.768 708 P CB 0.382 31.990 31.700 -0.153 0.000 0.838 709 D N 3.898 123.975 120.400 -0.540 0.000 2.455 709 D HA -0.032 3.909 4.640 -1.165 0.000 0.241 709 D C -1.013 174.688 176.300 -0.999 0.000 1.138 709 D CA -0.979 52.414 54.000 -1.012 0.000 0.877 709 D CB 0.438 40.224 40.800 -1.690 0.000 1.187 709 D HN 0.273 nan 8.370 nan 0.000 0.451 710 P HA -0.154 nan 4.420 nan 0.000 0.215 710 P C 1.436 178.282 177.300 -0.756 0.000 1.153 710 P CA 1.284 63.841 63.100 -0.906 0.000 0.853 710 P CB -0.205 30.716 31.700 -1.299 0.000 0.788 711 W N 0.885 121.671 121.300 -0.856 0.000 2.538 711 W HA 0.026 3.983 4.660 -1.171 0.000 0.254 711 W C 0.817 177.357 176.519 0.035 0.000 1.249 711 W CA 0.453 57.633 57.345 -0.274 0.000 1.253 711 W CB -2.078 27.338 29.460 -0.073 0.000 1.130 711 W HN -0.123 nan 8.180 nan 0.000 0.618 712 N N 0.076 118.713 118.700 -0.106 0.000 2.238 712 N HA 0.101 4.142 4.740 -1.165 0.000 0.222 712 N C 0.267 175.778 175.510 0.001 0.000 1.133 712 N CA 0.813 53.880 53.050 0.028 0.000 0.854 712 N CB 0.713 39.158 38.487 -0.070 0.000 1.041 712 N HN 0.219 nan 8.380 nan 0.000 0.510 713 T N -2.230 112.335 114.554 0.018 0.000 3.123 713 T HA -0.012 3.639 4.350 -1.165 0.000 0.259 713 T C -0.043 174.730 174.700 0.122 0.000 0.871 713 T CA -0.276 61.843 62.100 0.033 0.000 0.857 713 T CB 0.540 69.380 68.868 -0.046 0.000 1.267 713 T HN 0.180 nan 8.240 nan 0.000 0.556 714 H N 3.530 122.633 119.070 0.056 0.000 2.848 714 H HA 0.391 4.249 4.556 -1.163 0.000 0.317 714 H C 0.122 175.538 175.328 0.147 0.000 1.046 714 H CA -0.476 55.606 56.048 0.056 0.000 1.470 714 H CB 0.580 30.358 29.762 0.026 0.000 1.483 714 H HN 0.091 nan 8.280 nan 0.000 0.548 715 V N 4.194 123.901 119.914 -0.345 0.000 2.258 715 V HA 0.215 3.636 4.120 -1.165 0.000 0.258 715 V C -0.004 175.812 176.094 -0.464 0.000 1.121 715 V CA -1.173 60.996 62.300 -0.218 0.000 0.942 715 V CB -1.293 30.475 31.823 -0.091 0.000 1.170 715 V HN 0.567 nan 8.190 nan 0.000 0.487 716 W N 0.000 121.011 121.300 -0.482 0.000 2.388 716 W HA 0.000 3.961 4.660 -1.165 0.000 0.303 716 W CA 0.000 57.168 57.345 -0.294 0.000 1.226 716 W CB 0.000 29.416 29.460 -0.073 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535