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 3jx3_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 0.000 175.976 176.300 -0.540 0.000 0.893 299 R CA 0.000 55.885 56.100 -0.359 0.000 0.921 299 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 300 F N 4.562 124.571 119.950 0.098 0.000 2.507 300 F HA 0.498 5.027 4.527 0.004 0.000 0.328 300 F C -0.390 175.454 175.800 0.075 0.000 1.136 300 F CA -0.831 57.231 58.000 0.105 0.000 0.930 300 F CB 1.968 41.001 39.000 0.056 0.000 1.166 300 F HN 0.101 nan 8.300 nan 0.000 0.436 301 L N 4.401 125.759 121.223 0.225 0.000 2.317 301 L HA 0.526 4.868 4.340 0.004 0.000 0.281 301 L C -0.457 176.489 176.870 0.126 0.000 1.024 301 L CA -0.836 54.041 54.840 0.063 0.000 0.810 301 L CB 1.795 43.735 42.059 -0.198 0.000 1.240 301 L HN 0.553 nan 8.230 nan 0.000 0.427 302 K N 3.028 123.478 120.400 0.083 0.000 2.164 302 K HA 0.647 4.969 4.320 0.004 0.000 0.258 302 K C -0.947 175.682 176.600 0.047 0.000 0.951 302 K CA -0.704 55.620 56.287 0.063 0.000 0.844 302 K CB 2.658 35.174 32.500 0.026 0.000 1.099 302 K HN 0.401 nan 8.250 nan 0.000 0.435 303 V N -0.883 119.038 119.914 0.013 0.000 2.769 303 V HA 0.597 4.719 4.120 0.004 0.000 0.312 303 V C -0.783 175.265 176.094 -0.076 0.000 1.061 303 V CA -0.961 61.340 62.300 0.001 0.000 0.931 303 V CB 1.772 33.611 31.823 0.027 0.000 1.010 303 V HN 0.780 nan 8.190 nan 0.000 0.433 304 K N 2.968 123.332 120.400 -0.059 0.000 2.316 304 K HA 0.451 4.773 4.320 0.004 0.000 0.251 304 K C -0.936 175.591 176.600 -0.121 0.000 0.934 304 K CA -0.709 55.454 56.287 -0.206 0.000 0.802 304 K CB 1.822 34.051 32.500 -0.452 0.000 1.171 304 K HN 0.925 nan 8.250 nan 0.000 0.426 305 N N 3.649 122.266 118.700 -0.139 0.000 2.422 305 N HA 0.097 4.840 4.740 0.004 0.000 0.266 305 N C -0.252 175.226 175.510 -0.053 0.000 1.007 305 N CA -0.256 52.806 53.050 0.020 0.000 0.941 305 N CB 0.541 39.053 38.487 0.043 0.000 1.115 305 N HN 0.662 nan 8.380 nan 0.000 0.492 306 W N 1.958 123.340 121.300 0.136 0.000 3.047 306 W HA 0.145 4.807 4.660 0.003 0.000 0.250 306 W C 2.048 178.623 176.519 0.092 0.000 1.314 306 W CA -0.146 57.273 57.345 0.124 0.000 1.540 306 W CB 0.388 29.948 29.460 0.167 0.000 1.127 306 W HN 0.657 nan 8.180 nan 0.000 0.679 307 E N -0.259 120.072 120.200 0.219 0.000 2.127 307 E HA -0.113 4.239 4.350 0.004 0.000 0.191 307 E C 1.912 178.521 176.600 0.015 0.000 0.964 307 E CA 1.694 58.119 56.400 0.043 0.000 0.832 307 E CB 0.120 29.765 29.700 -0.092 0.000 0.790 307 E HN 0.216 nan 8.360 nan 0.000 0.465 308 T N -2.704 111.856 114.554 0.010 0.000 3.001 308 T HA 0.098 4.451 4.350 0.004 0.000 0.251 308 T C 0.355 175.019 174.700 -0.060 0.000 1.040 308 T CA 0.445 62.532 62.100 -0.021 0.000 0.985 308 T CB 0.286 69.145 68.868 -0.015 0.000 1.011 308 T HN 0.007 nan 8.240 nan 0.000 0.509 309 D N 0.214 120.551 120.400 -0.105 0.000 3.059 309 D HA -0.126 4.517 4.640 0.004 0.000 0.213 309 D C -0.121 176.080 176.300 -0.165 0.000 1.144 309 D CA 0.602 54.495 54.000 -0.179 0.000 0.975 309 D CB -2.019 38.697 40.800 -0.140 0.000 1.125 309 D HN 0.468 nan 8.370 nan 0.000 0.412 310 V N 1.031 120.870 119.914 -0.125 0.000 2.493 310 V HA 0.097 4.220 4.120 0.004 0.000 0.292 310 V C 0.940 176.942 176.094 -0.154 0.000 1.016 310 V CA 0.038 62.267 62.300 -0.118 0.000 1.097 310 V CB 1.346 33.114 31.823 -0.091 0.000 0.947 310 V HN -0.041 nan 8.190 nan 0.000 0.479 311 V N 7.358 127.183 119.914 -0.148 0.000 2.417 311 V HA 0.499 4.621 4.120 0.004 0.000 0.291 311 V C 0.021 176.026 176.094 -0.148 0.000 1.024 311 V CA -0.458 61.750 62.300 -0.153 0.000 0.861 311 V CB 1.544 33.286 31.823 -0.136 0.000 0.985 311 V HN 0.625 nan 8.190 nan 0.000 0.436 312 L N 3.384 124.491 121.223 -0.193 0.000 2.322 312 L HA 0.725 5.067 4.340 0.004 0.000 0.269 312 L C -0.039 176.811 176.870 -0.033 0.000 1.012 312 L CA -0.474 54.233 54.840 -0.222 0.000 0.815 312 L CB 2.427 44.070 42.059 -0.692 0.000 1.295 312 L HN 0.531 nan 8.230 nan 0.000 0.438 313 T N -0.171 114.475 114.554 0.153 0.000 2.815 313 T HA 0.191 4.544 4.350 0.004 0.000 0.289 313 T C -0.922 174.025 174.700 0.413 0.000 1.000 313 T CA -0.483 61.764 62.100 0.245 0.000 0.958 313 T CB 1.247 70.192 68.868 0.127 0.000 0.944 313 T HN 0.427 nan 8.240 nan 0.000 0.442 314 D N 2.644 123.294 120.400 0.417 0.000 2.317 314 D HA 0.188 4.830 4.640 0.004 0.000 0.234 314 D C 0.959 177.462 176.300 0.338 0.000 1.112 314 D CA -0.284 53.914 54.000 0.330 0.000 0.840 314 D CB 1.482 42.489 40.800 0.345 0.000 1.078 314 D HN 0.608 nan 8.370 nan 0.000 0.486 315 T N 1.168 115.832 114.554 0.184 0.000 2.990 315 T HA -0.037 4.316 4.350 0.004 0.000 0.250 315 T C 1.835 176.410 174.700 -0.208 0.000 1.041 315 T CA -0.239 61.874 62.100 0.022 0.000 1.010 315 T CB 0.167 69.064 68.868 0.049 0.000 1.003 315 T HN 0.264 nan 8.240 nan 0.000 0.499 316 L N 2.997 124.145 121.223 -0.125 0.000 2.201 316 L HA -0.045 4.297 4.340 0.004 0.000 0.212 316 L C 2.576 179.208 176.870 -0.396 0.000 1.105 316 L CA 1.692 56.425 54.840 -0.178 0.000 0.775 316 L CB -0.870 41.161 42.059 -0.047 0.000 0.913 316 L HN 0.542 nan 8.230 nan 0.000 0.440 317 H N -0.906 117.774 119.070 -0.650 0.000 2.518 317 H HA -0.171 4.388 4.556 0.004 0.000 0.292 317 H C 1.905 176.907 175.328 -0.542 0.000 1.068 317 H CA 1.586 56.927 56.048 -1.178 0.000 1.275 317 H CB -0.785 28.347 29.762 -1.051 0.000 1.375 317 H HN 0.447 nan 8.280 nan 0.000 0.563 318 L N 0.488 121.089 121.223 -1.036 0.000 2.191 318 L HA -0.108 4.235 4.340 0.004 0.000 0.212 318 L C 2.121 178.796 176.870 -0.325 0.000 1.103 318 L CA 1.000 55.475 54.840 -0.609 0.000 0.769 318 L CB -0.253 41.481 42.059 -0.542 0.000 0.908 318 L HN 0.103 nan 8.230 nan 0.000 0.438 319 K N -0.126 120.107 120.400 -0.279 0.000 2.525 319 K HA 0.065 4.388 4.320 0.004 0.000 0.192 319 K C 0.848 177.391 176.600 -0.095 0.000 1.029 319 K CA 0.121 56.319 56.287 -0.148 0.000 1.029 319 K CB 0.005 32.442 32.500 -0.105 0.000 0.814 319 K HN 0.084 nan 8.250 nan 0.000 0.503 320 S N 1.126 116.746 115.700 -0.132 0.000 2.523 320 S HA 0.142 4.614 4.470 0.004 0.000 0.275 320 S C 1.105 175.696 174.600 -0.016 0.000 1.281 320 S CA -0.235 57.945 58.200 -0.032 0.000 1.050 320 S CB 0.778 63.963 63.200 -0.024 0.000 0.937 320 S HN 0.414 nan 8.310 nan 0.000 0.492 321 T N 3.551 118.115 114.554 0.017 0.000 3.056 321 T HA 0.318 4.670 4.350 0.004 0.000 0.243 321 T C 0.918 175.635 174.700 0.027 0.000 0.995 321 T CA -0.254 61.855 62.100 0.014 0.000 1.091 321 T CB -0.500 68.376 68.868 0.014 0.000 0.990 321 T HN 0.488 nan 8.240 nan 0.000 0.464 322 L N 1.685 122.931 121.223 0.038 0.000 2.473 322 L HA 0.322 4.664 4.340 0.004 0.000 0.265 322 L C 0.458 177.354 176.870 0.044 0.000 1.243 322 L CA -0.102 54.761 54.840 0.038 0.000 0.822 322 L CB 0.197 42.279 42.059 0.038 0.000 1.101 322 L HN 0.325 nan 8.230 nan 0.000 0.507 323 E N -1.008 119.215 120.200 0.038 0.000 2.222 323 E HA 0.194 4.546 4.350 0.004 0.000 0.267 323 E C 0.314 176.937 176.600 0.040 0.000 0.963 323 E CA -0.155 56.269 56.400 0.039 0.000 0.837 323 E CB 1.663 31.382 29.700 0.031 0.000 1.183 323 E HN 0.695 nan 8.360 nan 0.000 0.403 324 T N -1.622 112.957 114.554 0.042 0.000 3.035 324 T HA 0.193 4.545 4.350 0.004 0.000 0.259 324 T C 1.402 176.118 174.700 0.027 0.000 1.078 324 T CA 0.559 62.682 62.100 0.038 0.000 1.132 324 T CB 0.138 69.035 68.868 0.049 0.000 0.900 324 T HN 0.785 nan 8.240 nan 0.000 0.480 325 G N 0.341 109.157 108.800 0.027 0.000 2.259 325 G HA2 -0.223 3.739 3.960 0.004 0.000 0.217 325 G HA3 -0.223 3.739 3.960 0.004 0.000 0.217 325 G C 0.309 175.226 174.900 0.027 0.000 1.001 325 G CA -0.232 44.883 45.100 0.025 0.000 0.627 325 G HN 0.747 nan 8.290 nan 0.000 0.501 326 C N 1.948 121.264 119.300 0.028 0.000 2.443 326 C HA 0.845 5.307 4.460 0.004 0.000 0.369 326 C C 1.056 176.060 174.990 0.024 0.000 1.241 326 C CA 0.629 59.661 59.018 0.025 0.000 2.413 326 C CB 0.823 28.576 27.740 0.021 0.000 2.451 326 C HN 0.995 nan 8.230 nan 0.000 0.595 327 T N -1.386 113.182 114.554 0.023 0.000 2.864 327 T HA 0.388 4.741 4.350 0.004 0.000 0.289 327 T C 0.287 174.969 174.700 -0.030 0.000 1.082 327 T CA -0.519 61.592 62.100 0.018 0.000 1.009 327 T CB 1.079 69.985 68.868 0.063 0.000 1.234 327 T HN 0.530 nan 8.240 nan 0.000 0.526 328 E N -0.574 119.565 120.200 -0.102 0.000 2.401 328 E HA -0.018 4.335 4.350 0.004 0.000 0.199 328 E C 1.094 177.479 176.600 -0.358 0.000 1.023 328 E CA 1.215 57.469 56.400 -0.244 0.000 0.859 328 E CB -0.266 29.232 29.700 -0.337 0.000 0.780 328 E HN 0.751 nan 8.360 nan 0.000 0.523 329 H N -1.550 117.521 119.070 0.003 0.000 2.750 329 H HA 0.398 4.956 4.556 0.004 0.000 0.263 329 H C -0.083 175.246 175.328 0.001 0.000 0.964 329 H CA -0.037 56.012 56.048 0.002 0.000 1.205 329 H CB 1.235 30.998 29.762 0.003 0.000 1.454 329 H HN -0.012 nan 8.280 nan 0.000 0.503 330 I N 0.381 121.002 120.570 0.085 0.000 2.692 330 I HA 0.234 4.406 4.170 0.004 0.000 0.293 330 I C -1.373 174.760 176.117 0.026 0.000 1.200 330 I CA -0.980 60.351 61.300 0.052 0.000 1.036 330 I CB 1.668 39.702 38.000 0.056 0.000 1.258 330 I HN 0.118 nan 8.210 nan 0.000 0.421 331 C N 7.871 127.180 119.300 0.015 0.000 2.295 331 C HA 0.544 5.007 4.460 0.004 0.000 0.331 331 C C 0.718 175.718 174.990 0.016 0.000 1.280 331 C CA -0.562 58.462 59.018 0.009 0.000 1.746 331 C CB 0.508 28.245 27.740 -0.006 0.000 2.328 331 C HN 0.810 nan 8.230 nan 0.000 0.521 332 M N 5.120 124.733 119.600 0.022 0.000 2.673 332 M HA 0.199 4.682 4.480 0.004 0.000 0.334 332 M C 1.755 178.077 176.300 0.037 0.000 1.211 332 M CA 0.068 55.385 55.300 0.029 0.000 0.962 332 M CB -0.226 32.391 32.600 0.028 0.000 1.343 332 M HN 1.007 nan 8.290 nan 0.000 0.511 333 G N 1.641 110.462 108.800 0.035 0.000 2.507 333 G HA2 -0.240 3.722 3.960 0.004 0.000 0.221 333 G HA3 -0.240 3.722 3.960 0.004 0.000 0.221 333 G C 1.413 176.369 174.900 0.093 0.000 1.119 333 G CA 1.620 46.752 45.100 0.053 0.000 0.751 333 G HN 0.597 nan 8.290 nan 0.000 0.574 334 S N -0.444 115.306 115.700 0.083 0.000 2.554 334 S HA 0.395 4.868 4.470 0.004 0.000 0.226 334 S C 0.540 175.205 174.600 0.109 0.000 0.980 334 S CA -0.677 57.591 58.200 0.114 0.000 0.939 334 S CB 0.205 63.455 63.200 0.084 0.000 0.832 334 S HN 0.037 nan 8.310 nan 0.000 0.486 335 I N 2.713 123.333 120.570 0.084 0.000 2.471 335 I HA 0.158 4.330 4.170 0.004 0.000 0.286 335 I C 1.642 177.813 176.117 0.090 0.000 1.079 335 I CA -0.205 61.136 61.300 0.068 0.000 1.398 335 I CB 0.706 38.729 38.000 0.040 0.000 1.403 335 I HN 0.018 nan 8.210 nan 0.000 0.530 336 V N 7.419 127.392 119.914 0.098 0.000 2.343 336 V HA -0.167 3.955 4.120 0.004 0.000 0.247 336 V C 1.089 177.182 176.094 -0.003 0.000 1.051 336 V CA 1.499 63.876 62.300 0.128 0.000 1.036 336 V CB -0.384 31.513 31.823 0.123 0.000 0.654 336 V HN 0.554 nan 8.190 nan 0.000 0.451 337 L N 2.255 123.449 121.223 -0.047 0.000 2.387 337 L HA 0.411 4.753 4.340 0.004 0.000 0.259 337 L C -1.930 174.928 176.870 -0.020 0.000 1.050 337 L CA -1.332 53.463 54.840 -0.074 0.000 0.922 337 L CB 0.482 42.465 42.059 -0.127 0.000 1.280 337 L HN 0.194 nan 8.230 nan 0.000 0.449 349 R N 1.439 121.941 120.500 0.003 0.000 2.854 349 R HA 0.803 5.145 4.340 0.004 0.000 0.271 349 R C -0.362 175.951 176.300 0.021 0.000 0.994 349 R CA -0.434 55.673 56.100 0.011 0.000 0.945 349 R CB 2.436 32.741 30.300 0.008 0.000 1.194 349 R HN 0.569 nan 8.270 nan 0.000 0.476 350 T N 1.484 116.055 114.554 0.028 0.000 2.922 350 T HA 0.199 4.551 4.350 0.004 0.000 0.285 350 T C 1.113 175.844 174.700 0.050 0.000 1.005 350 T CA -0.787 61.334 62.100 0.034 0.000 1.061 350 T CB 1.579 70.465 68.868 0.031 0.000 1.007 350 T HN 0.417 nan 8.240 nan 0.000 0.502 351 K N 1.028 121.458 120.400 0.051 0.000 2.113 351 K HA -0.218 4.104 4.320 0.004 0.000 0.208 351 K C 1.849 178.497 176.600 0.079 0.000 1.047 351 K CA 1.874 58.201 56.287 0.067 0.000 0.928 351 K CB -0.180 32.347 32.500 0.045 0.000 0.716 351 K HN 0.712 nan 8.250 nan 0.000 0.446 352 D N 1.412 121.847 120.400 0.058 0.000 2.103 352 D HA -0.229 4.414 4.640 0.004 0.000 0.190 352 D C 2.128 178.474 176.300 0.077 0.000 0.997 352 D CA 2.010 56.044 54.000 0.057 0.000 0.833 352 D CB 0.012 40.835 40.800 0.038 0.000 0.961 352 D HN 0.324 nan 8.370 nan 0.000 0.447 353 Q N -0.535 119.305 119.800 0.066 0.000 2.311 353 Q HA -0.081 4.262 4.340 0.004 0.000 0.203 353 Q C 2.278 178.325 176.000 0.078 0.000 0.954 353 Q CA 0.542 56.383 55.803 0.064 0.000 0.885 353 Q CB -0.292 28.473 28.738 0.045 0.000 0.963 353 Q HN 0.383 nan 8.270 nan 0.000 0.471 354 L N 0.394 121.675 121.223 0.098 0.000 2.044 354 L HA 0.005 4.347 4.340 0.004 0.000 0.205 354 L C 2.178 179.115 176.870 0.111 0.000 1.075 354 L CA 1.428 56.336 54.840 0.113 0.000 0.747 354 L CB -0.700 41.441 42.059 0.137 0.000 0.903 354 L HN 0.179 nan 8.230 nan 0.000 0.435 355 F N 1.340 121.300 119.950 0.016 0.000 2.171 355 F HA -0.084 4.445 4.527 0.004 0.000 0.300 355 F C -0.619 175.180 175.800 -0.001 0.000 1.090 355 F CA 1.272 59.258 58.000 -0.023 0.000 1.293 355 F CB -1.413 37.563 39.000 -0.041 0.000 1.013 355 F HN 0.177 nan 8.300 nan 0.000 0.486 356 P HA -0.182 nan 4.420 nan 0.000 0.216 356 P C 2.036 179.291 177.300 -0.075 0.000 1.150 356 P CA 1.722 64.812 63.100 -0.016 0.000 0.837 356 P CB -0.192 31.544 31.700 0.060 0.000 0.786 357 L N -1.017 120.188 121.223 -0.030 0.000 2.056 357 L HA -0.099 4.244 4.340 0.004 0.000 0.207 357 L C 2.643 179.527 176.870 0.022 0.000 1.078 357 L CA 1.451 56.301 54.840 0.017 0.000 0.749 357 L CB -1.302 40.785 42.059 0.046 0.000 0.901 357 L HN -0.075 nan 8.230 nan 0.000 0.433 358 A N 0.498 123.268 122.820 -0.083 0.000 1.865 358 A HA -0.279 4.044 4.320 0.004 0.000 0.217 358 A C 2.410 179.878 177.584 -0.193 0.000 1.191 358 A CA 2.173 54.131 52.037 -0.132 0.000 0.623 358 A CB -0.535 18.137 19.000 -0.547 0.000 0.826 358 A HN 0.334 nan 8.150 nan 0.000 0.444 359 K N -0.294 119.806 120.400 -0.500 0.000 2.032 359 K HA -0.239 4.083 4.320 0.004 0.000 0.209 359 K C 2.126 178.675 176.600 -0.085 0.000 1.048 359 K CA 1.840 57.883 56.287 -0.406 0.000 0.927 359 K CB -0.227 31.974 32.500 -0.499 0.000 0.712 359 K HN 0.634 nan 8.250 nan 0.000 0.441 360 E N -0.332 119.853 120.200 -0.025 0.000 2.058 360 E HA -0.233 4.119 4.350 0.004 0.000 0.194 360 E C 1.923 178.593 176.600 0.116 0.000 0.997 360 E CA 1.416 57.852 56.400 0.061 0.000 0.801 360 E CB -0.244 29.494 29.700 0.063 0.000 0.746 360 E HN 0.391 nan 8.360 nan 0.000 0.450 361 F N 1.216 121.182 119.950 0.026 0.000 2.102 361 F HA -0.147 4.383 4.527 0.004 0.000 0.298 361 F C 1.923 177.783 175.800 0.101 0.000 1.105 361 F CA 1.379 59.424 58.000 0.075 0.000 1.239 361 F CB -0.254 38.800 39.000 0.090 0.000 0.991 361 F HN -0.001 nan 8.300 nan 0.000 0.474 362 L N -0.151 121.003 121.223 -0.116 0.000 2.156 362 L HA -0.159 4.183 4.340 0.004 0.000 0.208 362 L C 2.139 179.024 176.870 0.024 0.000 1.095 362 L CA 1.045 55.843 54.840 -0.071 0.000 0.770 362 L CB -0.824 41.313 42.059 0.130 0.000 0.914 362 L HN 0.050 nan 8.230 nan 0.000 0.439 363 D N 0.020 120.478 120.400 0.097 0.000 2.104 363 D HA -0.218 4.425 4.640 0.004 0.000 0.194 363 D C 2.255 178.591 176.300 0.060 0.000 0.994 363 D CA 1.240 55.365 54.000 0.208 0.000 0.830 363 D CB -0.186 40.826 40.800 0.353 0.000 0.959 363 D HN 0.349 nan 8.370 nan 0.000 0.452 364 Q N -0.747 119.021 119.800 -0.053 0.000 2.030 364 Q HA -0.217 4.125 4.340 0.004 0.000 0.204 364 Q C 2.144 177.936 176.000 -0.346 0.000 0.986 364 Q CA 1.461 57.188 55.803 -0.126 0.000 0.843 364 Q CB -0.345 28.364 28.738 -0.047 0.000 0.904 364 Q HN 0.379 nan 8.270 nan 0.000 0.420 365 Y N 0.136 119.961 120.300 -0.791 0.000 2.053 365 Y HA -0.340 4.212 4.550 0.004 0.000 0.277 365 Y C 1.870 177.292 175.900 -0.795 0.000 1.159 365 Y CA 1.821 59.175 58.100 -1.243 0.000 1.125 365 Y CB -0.716 36.952 38.460 -1.320 0.000 0.969 365 Y HN 0.130 nan 8.280 nan 0.000 0.492 366 Y N -0.065 119.788 120.300 -0.744 0.000 2.207 366 Y HA -0.244 4.309 4.550 0.004 0.000 0.287 366 Y C 2.848 178.471 175.900 -0.461 0.000 1.156 366 Y CA 1.789 59.446 58.100 -0.739 0.000 1.182 366 Y CB -0.668 37.205 38.460 -0.979 0.000 0.979 366 Y HN 0.122 nan 8.280 nan 0.000 0.521 367 S N -0.491 115.118 115.700 -0.152 0.000 2.359 367 S HA -0.258 4.215 4.470 0.004 0.000 0.224 367 S C 2.316 176.809 174.600 -0.180 0.000 1.035 367 S CA 1.568 59.707 58.200 -0.102 0.000 1.018 367 S CB -0.722 62.412 63.200 -0.108 0.000 0.876 367 S HN 0.672 nan 8.310 nan 0.000 0.448 368 S N 2.575 118.114 115.700 -0.268 0.000 2.383 368 S HA -0.111 4.361 4.470 0.004 0.000 0.229 368 S C 1.737 176.203 174.600 -0.224 0.000 1.030 368 S CA 1.327 59.420 58.200 -0.177 0.000 1.002 368 S CB -0.918 62.234 63.200 -0.081 0.000 0.829 368 S HN 0.732 nan 8.310 nan 0.000 0.467 369 I N -2.278 118.032 120.570 -0.433 0.000 3.749 369 I HA 0.301 4.474 4.170 0.004 0.000 0.314 369 I C -0.260 175.736 176.117 -0.202 0.000 1.267 369 I CA -0.277 60.808 61.300 -0.359 0.000 1.169 369 I CB -0.425 37.226 38.000 -0.581 0.000 1.009 369 I HN -0.051 nan 8.210 nan 0.000 0.444 370 K N 2.159 122.475 120.400 -0.139 0.000 3.150 370 K HA -0.154 4.169 4.320 0.004 0.000 0.267 370 K C -0.168 176.420 176.600 -0.020 0.000 1.028 370 K CA 0.407 56.660 56.287 -0.057 0.000 0.753 370 K CB -1.329 31.146 32.500 -0.041 0.000 1.288 370 K HN 0.582 nan 8.250 nan 0.000 0.473 371 R N -0.194 120.306 120.500 -0.000 0.000 2.563 371 R HA 0.156 4.499 4.340 0.004 0.000 0.443 371 R C -0.085 176.285 176.300 0.117 0.000 0.956 371 R CA -0.458 55.686 56.100 0.074 0.000 1.141 371 R CB -0.085 30.294 30.300 0.131 0.000 1.553 371 R HN 0.185 nan 8.270 nan 0.000 0.577 372 F N 1.380 121.316 119.950 -0.024 0.000 2.543 372 F HA 0.290 4.820 4.527 0.004 0.000 0.375 372 F C 1.446 177.345 175.800 0.165 0.000 1.075 372 F CA 1.783 59.804 58.000 0.034 0.000 1.225 372 F CB 0.732 39.727 39.000 -0.008 0.000 1.099 372 F HN 0.533 nan 8.300 nan 0.000 0.561 373 G N 3.158 111.884 108.800 -0.124 0.000 2.184 373 G HA2 -0.306 3.656 3.960 0.004 0.000 0.264 373 G HA3 -0.306 3.656 3.960 0.004 0.000 0.264 373 G C 0.319 175.148 174.900 -0.119 0.000 0.975 373 G CA 0.329 45.280 45.100 -0.249 0.000 0.642 373 G HN 1.184 nan 8.290 nan 0.000 0.536 374 S N -0.411 115.268 115.700 -0.035 0.000 2.589 374 S HA 0.407 4.879 4.470 0.004 0.000 0.265 374 S C 1.409 175.954 174.600 -0.091 0.000 1.342 374 S CA 0.695 58.875 58.200 -0.033 0.000 1.005 374 S CB 1.630 64.842 63.200 0.019 0.000 0.909 374 S HN 0.508 nan 8.310 nan 0.000 0.555 375 K N 1.088 121.449 120.400 -0.066 0.000 2.044 375 K HA -0.193 4.130 4.320 0.004 0.000 0.210 375 K C 2.272 178.820 176.600 -0.087 0.000 1.049 375 K CA 1.528 57.768 56.287 -0.078 0.000 0.927 375 K CB -0.914 31.560 32.500 -0.044 0.000 0.713 375 K HN 0.802 nan 8.250 nan 0.000 0.443 376 A N 0.278 123.072 122.820 -0.043 0.000 1.972 376 A HA -0.226 4.097 4.320 0.004 0.000 0.219 376 A C 1.994 179.458 177.584 -0.199 0.000 1.169 376 A CA 1.739 53.768 52.037 -0.013 0.000 0.635 376 A CB -0.835 18.238 19.000 0.121 0.000 0.810 376 A HN 0.628 nan 8.150 nan 0.000 0.446 377 H N -1.247 117.473 119.070 -0.583 0.000 2.299 377 H HA -0.092 4.466 4.556 0.004 0.000 0.302 377 H C 1.986 176.930 175.328 -0.641 0.000 1.078 377 H CA 1.455 56.803 56.048 -1.168 0.000 1.323 377 H CB -0.055 29.155 29.762 -0.920 0.000 1.381 377 H HN 0.333 nan 8.280 nan 0.000 0.498 378 M N 0.826 120.156 119.600 -0.450 0.000 2.175 378 M HA -0.127 4.355 4.480 0.004 0.000 0.264 378 M C 1.618 177.790 176.300 -0.213 0.000 1.063 378 M CA 0.972 56.045 55.300 -0.379 0.000 1.119 378 M CB -0.733 31.689 32.600 -0.296 0.000 1.377 378 M HN 0.304 nan 8.290 nan 0.000 0.415 379 D N 0.230 120.536 120.400 -0.156 0.000 2.092 379 D HA -0.183 4.460 4.640 0.004 0.000 0.193 379 D C 2.096 178.365 176.300 -0.052 0.000 0.994 379 D CA 1.383 55.335 54.000 -0.080 0.000 0.828 379 D CB -0.257 40.517 40.800 -0.043 0.000 0.963 379 D HN 0.144 nan 8.370 nan 0.000 0.450 380 R N 0.650 121.117 120.500 -0.055 0.000 2.073 380 R HA -0.023 4.319 4.340 0.004 0.000 0.234 380 R C 2.381 178.691 176.300 0.016 0.000 1.134 380 R CA 0.960 57.074 56.100 0.024 0.000 0.952 380 R CB -0.854 29.518 30.300 0.120 0.000 0.850 380 R HN 0.196 nan 8.270 nan 0.000 0.433 381 L N 0.229 121.430 121.223 -0.036 0.000 2.013 381 L HA -0.240 4.102 4.340 0.004 0.000 0.212 381 L C 2.586 179.522 176.870 0.111 0.000 1.073 381 L CA 2.208 57.067 54.840 0.032 0.000 0.753 381 L CB -0.596 41.432 42.059 -0.051 0.000 0.890 381 L HN 0.446 nan 8.230 nan 0.000 0.432 382 E N 0.149 120.353 120.200 0.005 0.000 2.047 382 E HA -0.276 4.076 4.350 0.004 0.000 0.191 382 E C 2.127 178.728 176.600 0.001 0.000 0.987 382 E CA 1.259 57.648 56.400 -0.019 0.000 0.799 382 E CB 0.015 29.683 29.700 -0.054 0.000 0.752 382 E HN 0.439 nan 8.360 nan 0.000 0.449 383 E N -0.001 120.208 120.200 0.014 0.000 2.110 383 E HA -0.177 4.175 4.350 0.004 0.000 0.193 383 E C 2.050 178.679 176.600 0.048 0.000 0.988 383 E CA 1.311 57.729 56.400 0.030 0.000 0.804 383 E CB 0.143 29.868 29.700 0.041 0.000 0.745 383 E HN 0.180 nan 8.360 nan 0.000 0.458 384 V N 1.844 121.789 119.914 0.053 0.000 2.323 384 V HA -0.258 3.865 4.120 0.004 0.000 0.244 384 V C 2.439 178.586 176.094 0.088 0.000 1.041 384 V CA 1.947 64.248 62.300 0.002 0.000 1.025 384 V CB -0.864 30.845 31.823 -0.190 0.000 0.656 384 V HN 0.444 nan 8.190 nan 0.000 0.451 385 N N 0.245 119.071 118.700 0.209 0.000 2.037 385 N HA -0.267 4.475 4.740 0.004 0.000 0.196 385 N C 1.901 177.374 175.510 -0.063 0.000 1.034 385 N CA 1.730 54.762 53.050 -0.030 0.000 0.861 385 N CB -0.028 38.251 38.487 -0.346 0.000 1.039 385 N HN 0.479 nan 8.380 nan 0.000 0.427 386 K N 0.603 120.982 120.400 -0.035 0.000 2.097 386 K HA -0.151 4.171 4.320 0.004 0.000 0.205 386 K C 1.938 178.544 176.600 0.011 0.000 1.050 386 K CA 0.895 57.165 56.287 -0.027 0.000 0.938 386 K CB -0.196 32.292 32.500 -0.020 0.000 0.718 386 K HN 0.388 nan 8.250 nan 0.000 0.442 387 E N 1.240 121.466 120.200 0.044 0.000 2.106 387 E HA -0.136 4.216 4.350 0.004 0.000 0.192 387 E C 2.024 178.678 176.600 0.090 0.000 0.984 387 E CA 0.656 57.102 56.400 0.076 0.000 0.806 387 E CB 0.034 29.806 29.700 0.120 0.000 0.750 387 E HN 0.201 nan 8.360 nan 0.000 0.458 388 I N 1.409 122.039 120.570 0.100 0.000 2.113 388 I HA -0.320 3.852 4.170 0.004 0.000 0.238 388 I C 2.516 178.668 176.117 0.058 0.000 1.070 388 I CA 1.909 63.276 61.300 0.111 0.000 1.332 388 I CB -0.531 37.557 38.000 0.146 0.000 1.044 388 I HN 0.230 nan 8.210 nan 0.000 0.402 389 E N 0.514 120.724 120.200 0.016 0.000 2.118 389 E HA -0.254 4.098 4.350 0.004 0.000 0.195 389 E C 2.098 178.701 176.600 0.005 0.000 0.992 389 E CA 1.834 58.231 56.400 -0.006 0.000 0.804 389 E CB -0.419 29.256 29.700 -0.043 0.000 0.741 389 E HN 0.394 nan 8.360 nan 0.000 0.458 390 S N -0.038 115.669 115.700 0.012 0.000 2.348 390 S HA -0.108 4.365 4.470 0.004 0.000 0.219 390 S C 2.154 176.767 174.600 0.022 0.000 1.033 390 S CA 1.647 59.855 58.200 0.014 0.000 0.974 390 S CB -0.513 62.696 63.200 0.015 0.000 0.868 390 S HN 0.567 nan 8.310 nan 0.000 0.459 391 T N -3.317 111.258 114.554 0.036 0.000 3.010 391 T HA 0.389 4.741 4.350 0.004 0.000 0.257 391 T C 0.836 175.559 174.700 0.039 0.000 1.020 391 T CA 0.892 63.013 62.100 0.035 0.000 0.938 391 T CB 0.072 68.965 68.868 0.042 0.000 1.049 391 T HN 0.333 nan 8.240 nan 0.000 0.522 392 S N -0.532 115.200 115.700 0.053 0.000 2.765 392 S HA -0.145 4.328 4.470 0.004 0.000 0.266 392 S C 0.315 174.963 174.600 0.081 0.000 1.302 392 S CA 1.425 59.658 58.200 0.056 0.000 1.274 392 S CB -1.793 61.427 63.200 0.033 0.000 1.559 392 S HN 1.001 nan 8.310 nan 0.000 0.658 393 T N -0.869 113.747 114.554 0.103 0.000 2.590 393 T HA 0.757 5.109 4.350 0.004 0.000 0.282 393 T C -1.908 172.950 174.700 0.263 0.000 0.989 393 T CA 0.099 62.278 62.100 0.130 0.000 1.091 393 T CB 1.540 70.413 68.868 0.008 0.000 1.460 393 T HN 0.734 nan 8.240 nan 0.000 0.499 394 Y N -0.676 119.629 120.300 0.008 0.000 2.677 394 Y HA 0.756 5.309 4.550 0.004 0.000 0.334 394 Y C -1.446 174.465 175.900 0.018 0.000 1.196 394 Y CA -1.312 56.803 58.100 0.026 0.000 1.059 394 Y CB 0.899 39.393 38.460 0.057 0.000 1.315 394 Y HN 0.352 nan 8.280 nan 0.000 0.455 395 Q N 2.531 122.371 119.800 0.068 0.000 2.256 395 Q HA 0.472 4.814 4.340 0.004 0.000 0.257 395 Q C -0.829 175.217 176.000 0.076 0.000 0.936 395 Q CA -0.727 55.069 55.803 -0.011 0.000 0.903 395 Q CB 2.543 31.304 28.738 0.037 0.000 1.263 395 Q HN 0.797 nan 8.270 nan 0.000 0.440 396 L N 2.547 123.775 121.223 0.007 0.000 2.349 396 L HA 0.207 4.549 4.340 0.004 0.000 0.275 396 L C 0.733 177.637 176.870 0.055 0.000 1.115 396 L CA -0.571 54.314 54.840 0.075 0.000 0.820 396 L CB 0.424 42.499 42.059 0.028 0.000 1.135 396 L HN 0.220 nan 8.230 nan 0.000 0.445 397 K N 1.882 122.316 120.400 0.056 0.000 2.380 397 K HA -0.003 4.319 4.320 0.004 0.000 0.267 397 K C 0.528 177.111 176.600 -0.028 0.000 0.990 397 K CA -0.219 56.075 56.287 0.011 0.000 0.946 397 K CB 0.565 33.062 32.500 -0.005 0.000 0.937 397 K HN 0.460 nan 8.250 nan 0.000 0.491 398 D N 0.945 121.331 120.400 -0.024 0.000 2.133 398 D HA -0.174 4.468 4.640 0.004 0.000 0.195 398 D C 1.697 177.971 176.300 -0.044 0.000 0.997 398 D CA 2.245 56.224 54.000 -0.036 0.000 0.840 398 D CB -0.374 40.413 40.800 -0.022 0.000 0.947 398 D HN 0.744 nan 8.370 nan 0.000 0.452 399 T N -0.902 113.622 114.554 -0.050 0.000 2.759 399 T HA -0.178 4.174 4.350 0.004 0.000 0.269 399 T C 1.819 176.431 174.700 -0.147 0.000 1.042 399 T CA 1.354 63.425 62.100 -0.048 0.000 1.140 399 T CB -0.377 68.481 68.868 -0.017 0.000 0.864 399 T HN 0.241 nan 8.240 nan 0.000 0.455 400 E N 0.590 120.614 120.200 -0.294 0.000 2.112 400 E HA 0.111 4.463 4.350 0.004 0.000 0.190 400 E C 2.069 178.726 176.600 0.095 0.000 0.979 400 E CA 0.526 56.763 56.400 -0.272 0.000 0.814 400 E CB -0.235 29.371 29.700 -0.157 0.000 0.762 400 E HN 0.285 nan 8.360 nan 0.000 0.460 401 L N 1.131 122.347 121.223 -0.011 0.000 1.994 401 L HA -0.184 4.158 4.340 0.004 0.000 0.208 401 L C 2.058 178.905 176.870 -0.038 0.000 1.071 401 L CA 1.589 56.379 54.840 -0.083 0.000 0.745 401 L CB -0.245 41.723 42.059 -0.152 0.000 0.892 401 L HN 0.118 nan 8.230 nan 0.000 0.431 402 I N -1.755 118.817 120.570 0.004 0.000 2.127 402 I HA -0.377 3.795 4.170 0.004 0.000 0.241 402 I C 2.403 178.613 176.117 0.154 0.000 1.075 402 I CA 1.943 63.265 61.300 0.038 0.000 1.334 402 I CB -0.541 37.480 38.000 0.035 0.000 1.040 402 I HN 0.368 nan 8.210 nan 0.000 0.405 403 Y N 1.643 122.022 120.300 0.131 0.000 2.128 403 Y HA -0.226 4.327 4.550 0.004 0.000 0.284 403 Y C 2.384 178.489 175.900 0.342 0.000 1.154 403 Y CA 1.731 60.000 58.100 0.282 0.000 1.149 403 Y CB -0.872 37.746 38.460 0.263 0.000 0.976 403 Y HN 0.100 nan 8.280 nan 0.000 0.505 404 G N -0.114 108.902 108.800 0.361 0.000 2.446 404 G HA2 -0.297 3.666 3.960 0.004 0.000 0.217 404 G HA3 -0.297 3.666 3.960 0.004 0.000 0.217 404 G C 1.799 176.683 174.900 -0.028 0.000 1.168 404 G CA 1.181 46.394 45.100 0.188 0.000 0.771 404 G HN 0.629 nan 8.290 nan 0.000 0.551 405 A N 0.558 123.347 122.820 -0.051 0.000 1.930 405 A HA 0.065 4.387 4.320 0.004 0.000 0.217 405 A C 2.289 179.911 177.584 0.064 0.000 1.175 405 A CA 1.881 53.872 52.037 -0.078 0.000 0.627 405 A CB -0.332 18.625 19.000 -0.072 0.000 0.815 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.248 119.230 120.400 0.130 0.000 2.103 406 K HA -0.198 4.124 4.320 0.004 0.000 0.207 406 K C 1.905 178.554 176.600 0.083 0.000 1.048 406 K CA 1.865 58.298 56.287 0.242 0.000 0.930 406 K CB -0.285 32.381 32.500 0.277 0.000 0.716 406 K HN 0.662 nan 8.250 nan 0.000 0.444 407 H N -0.406 118.584 119.070 -0.134 0.000 2.403 407 H HA 0.064 4.623 4.556 0.004 0.000 0.298 407 H C 1.892 177.100 175.328 -0.200 0.000 1.059 407 H CA 1.141 57.013 56.048 -0.293 0.000 1.363 407 H CB -0.056 29.434 29.762 -0.454 0.000 1.410 407 H HN 0.236 nan 8.280 nan 0.000 0.528 408 A N 0.632 123.377 122.820 -0.126 0.000 1.908 408 A HA -0.227 4.096 4.320 0.004 0.000 0.218 408 A C 2.068 179.665 177.584 0.023 0.000 1.181 408 A CA 1.638 53.501 52.037 -0.289 0.000 0.627 408 A CB -1.045 17.381 19.000 -0.957 0.000 0.818 408 A HN 0.611 nan 8.150 nan 0.000 0.445 409 W N 0.792 122.089 121.300 -0.005 0.000 2.354 409 W HA -0.139 4.523 4.660 0.004 0.000 0.315 409 W C 2.379 178.860 176.519 -0.062 0.000 1.206 409 W CA 1.586 58.971 57.345 0.067 0.000 1.290 409 W CB -0.849 28.645 29.460 0.057 0.000 1.152 409 W HN 0.369 nan 8.180 nan 0.000 0.489 410 R N 0.225 120.640 120.500 -0.142 0.000 2.133 410 R HA -0.217 4.125 4.340 0.004 0.000 0.247 410 R C 1.533 177.658 176.300 -0.293 0.000 1.151 410 R CA 1.939 57.709 56.100 -0.550 0.000 0.971 410 R CB -0.532 29.035 30.300 -1.220 0.000 0.866 410 R HN 0.132 nan 8.270 nan 0.000 0.447 411 N N -0.033 118.572 118.700 -0.159 0.000 2.398 411 N HA 0.028 4.771 4.740 0.004 0.000 0.188 411 N C -0.479 175.016 175.510 -0.024 0.000 1.122 411 N CA 0.571 53.566 53.050 -0.092 0.000 0.866 411 N CB 0.623 39.069 38.487 -0.068 0.000 0.970 411 N HN 0.150 nan 8.380 nan 0.000 0.462 412 A N 1.074 123.931 122.820 0.061 0.000 2.545 412 A HA 0.181 4.504 4.320 0.004 0.000 0.297 412 A C 1.375 178.979 177.584 0.034 0.000 1.340 412 A CA -0.283 51.806 52.037 0.087 0.000 1.016 412 A CB -0.204 18.910 19.000 0.190 0.000 1.122 412 A HN 0.267 nan 8.150 nan 0.000 0.537 413 S N 2.580 118.258 115.700 -0.035 0.000 2.474 413 S HA -0.132 4.340 4.470 0.004 0.000 0.235 413 S C 1.406 175.977 174.600 -0.048 0.000 0.997 413 S CA 0.920 59.094 58.200 -0.044 0.000 0.949 413 S CB -0.186 62.948 63.200 -0.110 0.000 0.766 413 S HN 0.752 nan 8.310 nan 0.000 0.517 414 R N -0.182 120.260 120.500 -0.098 0.000 2.317 414 R HA 0.260 4.603 4.340 0.004 0.000 0.208 414 R C 0.126 176.443 176.300 0.029 0.000 0.914 414 R CA 0.014 56.061 56.100 -0.089 0.000 1.060 414 R CB -0.088 29.973 30.300 -0.399 0.000 1.015 414 R HN 0.451 nan 8.270 nan 0.000 0.498 415 C N 0.234 119.548 119.300 0.023 0.000 2.255 415 C HA 0.260 4.722 4.460 0.004 0.000 0.326 415 C C 1.820 176.792 174.990 -0.031 0.000 1.258 415 C CA -0.745 58.311 59.018 0.062 0.000 1.676 415 C CB 0.699 28.549 27.740 0.182 0.000 2.314 415 C HN 0.272 nan 8.230 nan 0.000 0.509 416 V N 5.897 125.740 119.914 -0.118 0.000 3.306 416 V HA 0.182 4.304 4.120 0.004 0.000 0.264 416 V C 1.856 177.984 176.094 0.056 0.000 1.149 416 V CA 2.231 64.360 62.300 -0.284 0.000 1.143 416 V CB -0.148 31.523 31.823 -0.254 0.000 0.767 416 V HN 1.089 nan 8.190 nan 0.000 0.476 417 G N -0.765 108.106 108.800 0.119 0.000 3.233 417 G HA2 0.004 3.966 3.960 0.004 0.000 0.227 417 G HA3 0.004 3.966 3.960 0.004 0.000 0.227 417 G C 1.350 176.315 174.900 0.108 0.000 1.175 417 G CA -0.267 44.920 45.100 0.144 0.000 0.781 417 G HN 0.439 nan 8.290 nan 0.000 0.542 418 R N -0.227 120.281 120.500 0.013 0.000 2.280 418 R HA 0.156 4.498 4.340 0.004 0.000 0.207 418 R C 2.097 177.913 176.300 -0.807 0.000 1.043 418 R CA 0.060 55.896 56.100 -0.441 0.000 1.006 418 R CB -0.198 29.936 30.300 -0.278 0.000 0.885 418 R HN 0.428 nan 8.270 nan 0.000 0.467 419 I N 1.154 121.355 120.570 -0.615 0.000 2.381 419 I HA -0.324 3.848 4.170 0.004 0.000 0.255 419 I C 1.406 177.340 176.117 -0.304 0.000 1.140 419 I CA 1.464 62.526 61.300 -0.397 0.000 1.404 419 I CB 0.149 38.123 38.000 -0.043 0.000 1.075 419 I HN 0.230 nan 8.210 nan 0.000 0.433 420 Q N 0.347 119.922 119.800 -0.376 0.000 2.403 420 Q HA -0.116 4.226 4.340 0.004 0.000 0.203 420 Q C 1.674 177.188 176.000 -0.810 0.000 0.932 420 Q CA 0.637 56.213 55.803 -0.378 0.000 0.945 420 Q CB -0.238 28.451 28.738 -0.081 0.000 1.045 420 Q HN 0.809 nan 8.270 nan 0.000 0.511 421 W N 1.224 121.775 121.300 -1.249 0.000 2.331 421 W HA -0.210 4.452 4.660 0.004 0.000 0.291 421 W C 1.286 177.463 176.519 -0.571 0.000 1.214 421 W CA 1.506 57.967 57.345 -1.474 0.000 1.228 421 W CB -1.193 27.596 29.460 -1.118 0.000 1.135 421 W HN 0.163 nan 8.180 nan 0.000 0.537 422 S N 0.654 115.509 115.700 -1.410 0.000 2.561 422 S HA 0.006 4.478 4.470 0.004 0.000 0.225 422 S C 1.360 175.674 174.600 -0.477 0.000 0.977 422 S CA 0.654 58.121 58.200 -1.222 0.000 0.926 422 S CB -0.362 61.936 63.200 -1.503 0.000 0.769 422 S HN 0.297 nan 8.310 nan 0.000 0.533 423 K N 0.650 120.881 120.400 -0.280 0.000 2.410 423 K HA 0.351 4.673 4.320 0.004 0.000 0.200 423 K C -0.207 176.440 176.600 0.079 0.000 1.023 423 K CA -0.367 55.882 56.287 -0.064 0.000 1.149 423 K CB 0.047 32.544 32.500 -0.003 0.000 0.859 423 K HN 0.260 nan 8.250 nan 0.000 0.514 424 L N 1.871 123.189 121.223 0.159 0.000 2.499 424 L HA -0.014 4.329 4.340 0.004 0.000 0.273 424 L C -0.087 176.774 176.870 -0.016 0.000 1.195 424 L CA 0.473 55.417 54.840 0.172 0.000 0.882 424 L CB 0.460 42.674 42.059 0.259 0.000 1.133 424 L HN 0.065 nan 8.230 nan 0.000 0.483 425 Q N 3.524 123.260 119.800 -0.108 0.000 2.296 425 Q HA 0.433 4.775 4.340 0.004 0.000 0.257 425 Q C -1.393 174.260 176.000 -0.578 0.000 0.942 425 Q CA -0.198 55.381 55.803 -0.373 0.000 0.939 425 Q CB 1.048 29.512 28.738 -0.457 0.000 1.198 425 Q HN 0.501 nan 8.270 nan 0.000 0.429 426 V N 5.911 125.491 119.914 -0.557 0.000 2.394 426 V HA 0.450 4.573 4.120 0.004 0.000 0.282 426 V C -0.711 175.019 176.094 -0.608 0.000 1.031 426 V CA -0.545 61.482 62.300 -0.456 0.000 0.881 426 V CB 0.541 32.225 31.823 -0.231 0.000 0.982 426 V HN 0.631 nan 8.190 nan 0.000 0.451 427 F N 2.579 122.401 119.950 -0.214 0.000 2.411 427 F HA 0.411 4.940 4.527 0.004 0.000 0.352 427 F C 0.337 175.976 175.800 -0.268 0.000 1.123 427 F CA -1.052 56.821 58.000 -0.212 0.000 1.044 427 F CB 1.239 40.124 39.000 -0.192 0.000 1.135 427 F HN 0.417 nan 8.300 nan 0.000 0.461 428 D N 2.987 123.357 120.400 -0.050 0.000 2.347 428 D HA 0.423 5.066 4.640 0.004 0.000 0.235 428 D C -0.030 176.091 176.300 -0.298 0.000 1.149 428 D CA 0.021 53.915 54.000 -0.177 0.000 0.850 428 D CB 1.399 42.141 40.800 -0.098 0.000 1.061 428 D HN 0.631 nan 8.370 nan 0.000 0.487 429 A N 4.614 127.077 122.820 -0.595 0.000 2.701 429 A HA 0.171 4.493 4.320 0.004 0.000 0.297 429 A C 1.477 178.739 177.584 -0.537 0.000 1.197 429 A CA -0.409 51.011 52.037 -1.029 0.000 0.963 429 A CB 0.013 17.860 19.000 -1.922 0.000 1.175 429 A HN 0.561 nan 8.150 nan 0.000 0.531 430 R N 0.523 120.849 120.500 -0.290 0.000 2.316 430 R HA -0.071 4.271 4.340 0.004 0.000 0.202 430 R C 0.536 176.783 176.300 -0.088 0.000 1.029 430 R CA 1.173 57.175 56.100 -0.163 0.000 1.018 430 R CB 0.016 30.270 30.300 -0.076 0.000 0.888 430 R HN 0.648 nan 8.270 nan 0.000 0.471 431 D N -0.800 119.583 120.400 -0.028 0.000 2.340 431 D HA -0.052 4.590 4.640 0.004 0.000 0.220 431 D C 0.286 176.668 176.300 0.136 0.000 1.039 431 D CA -0.267 53.773 54.000 0.065 0.000 0.866 431 D CB -0.432 40.431 40.800 0.105 0.000 0.913 431 D HN 0.007 nan 8.370 nan 0.000 0.523 432 C N 1.223 120.597 119.300 0.123 0.000 2.601 432 C HA 0.509 4.971 4.460 0.004 0.000 0.409 432 C C 1.807 176.994 174.990 0.329 0.000 1.293 432 C CA 0.601 59.798 59.018 0.298 0.000 2.101 432 C CB 0.154 28.136 27.740 0.403 0.000 2.639 432 C HN 0.552 nan 8.230 nan 0.000 0.592 433 T N 0.384 115.163 114.554 0.375 0.000 2.969 433 T HA 0.270 4.622 4.350 0.004 0.000 0.258 433 T C 0.361 175.247 174.700 0.311 0.000 0.962 433 T CA 0.634 62.969 62.100 0.392 0.000 0.903 433 T CB -0.138 68.874 68.868 0.239 0.000 1.177 433 T HN 0.911 nan 8.240 nan 0.000 0.511 434 T N -1.904 112.814 114.554 0.274 0.000 2.865 434 T HA 0.813 5.166 4.350 0.004 0.000 0.294 434 T C 1.342 176.136 174.700 0.157 0.000 1.119 434 T CA -0.219 61.985 62.100 0.172 0.000 1.007 434 T CB 1.449 70.431 68.868 0.189 0.000 1.225 434 T HN 0.072 nan 8.240 nan 0.000 0.515 435 A N 0.053 122.947 122.820 0.124 0.000 1.898 435 A HA 0.021 4.344 4.320 0.004 0.000 0.216 435 A C 1.982 179.544 177.584 -0.037 0.000 1.181 435 A CA 1.733 53.821 52.037 0.085 0.000 0.620 435 A CB -1.521 17.594 19.000 0.191 0.000 0.819 435 A HN 1.011 nan 8.150 nan 0.000 0.442 436 H N -0.466 118.673 119.070 0.114 0.000 2.319 436 H HA -0.095 4.464 4.556 0.004 0.000 0.297 436 H C 2.378 177.701 175.328 -0.009 0.000 1.097 436 H CA 1.908 57.947 56.048 -0.015 0.000 1.285 436 H CB -0.427 29.424 29.762 0.148 0.000 1.368 436 H HN 0.485 nan 8.280 nan 0.000 0.495 437 G N 0.058 108.981 108.800 0.205 0.000 2.440 437 G HA2 -0.298 3.664 3.960 0.004 0.000 0.218 437 G HA3 -0.298 3.664 3.960 0.004 0.000 0.218 437 G C 1.608 176.672 174.900 0.273 0.000 1.154 437 G CA 1.298 46.530 45.100 0.221 0.000 0.767 437 G HN 0.307 nan 8.290 nan 0.000 0.552 438 M N -0.624 119.072 119.600 0.159 0.000 2.132 438 M HA 0.084 4.567 4.480 0.004 0.000 0.263 438 M C 2.328 178.659 176.300 0.051 0.000 1.065 438 M CA 1.143 56.477 55.300 0.056 0.000 1.122 438 M CB -0.438 31.971 32.600 -0.318 0.000 1.365 438 M HN 0.275 nan 8.290 nan 0.000 0.411 439 F N 1.450 121.173 119.950 -0.378 0.000 2.126 439 F HA -0.309 4.221 4.527 0.004 0.000 0.299 439 F C 2.112 177.794 175.800 -0.197 0.000 1.096 439 F CA 1.988 59.700 58.000 -0.480 0.000 1.255 439 F CB -0.208 38.096 39.000 -1.160 0.000 0.997 439 F HN 0.171 nan 8.300 nan 0.000 0.479 440 N N -0.576 117.980 118.700 -0.240 0.000 2.084 440 N HA -0.244 4.499 4.740 0.004 0.000 0.190 440 N C 1.788 177.148 175.510 -0.250 0.000 1.030 440 N CA 1.891 54.754 53.050 -0.313 0.000 0.849 440 N CB -0.663 37.705 38.487 -0.198 0.000 1.012 440 N HN 0.457 nan 8.380 nan 0.000 0.423 441 Y N 0.335 120.597 120.300 -0.063 0.000 2.207 441 Y HA -0.114 4.439 4.550 0.004 0.000 0.287 441 Y C 2.065 177.931 175.900 -0.055 0.000 1.156 441 Y CA 1.085 59.169 58.100 -0.027 0.000 1.182 441 Y CB -0.072 38.489 38.460 0.169 0.000 0.979 441 Y HN 0.150 nan 8.280 nan 0.000 0.521 442 I N -1.782 118.857 120.570 0.115 0.000 2.353 442 I HA -0.313 3.860 4.170 0.004 0.000 0.248 442 I C 2.278 178.322 176.117 -0.121 0.000 1.119 442 I CA 0.636 61.942 61.300 0.010 0.000 1.417 442 I CB -0.473 37.530 38.000 0.006 0.000 1.078 442 I HN 0.300 nan 8.210 nan 0.000 0.421 443 C N 1.006 120.125 119.300 -0.302 0.000 2.413 443 C HA -0.153 4.309 4.460 0.004 0.000 0.276 443 C C 2.627 177.520 174.990 -0.162 0.000 1.236 443 C CA 0.993 59.828 59.018 -0.305 0.000 1.735 443 C CB -1.391 26.044 27.740 -0.507 0.000 2.031 443 C HN 0.554 nan 8.230 nan 0.000 0.474 444 N N -0.209 118.383 118.700 -0.181 0.000 2.166 444 N HA -0.138 4.604 4.740 0.004 0.000 0.186 444 N C 1.433 176.868 175.510 -0.126 0.000 1.019 444 N CA 1.408 54.351 53.050 -0.178 0.000 0.856 444 N CB -0.847 37.468 38.487 -0.288 0.000 0.993 444 N HN 0.774 nan 8.380 nan 0.000 0.426 445 H N 0.260 119.200 119.070 -0.217 0.000 2.293 445 H HA -0.006 4.552 4.556 0.004 0.000 0.300 445 H C 1.798 177.162 175.328 0.059 0.000 1.082 445 H CA 1.398 57.392 56.048 -0.090 0.000 1.308 445 H CB 0.110 29.857 29.762 -0.025 0.000 1.375 445 H HN -0.105 nan 8.280 nan 0.000 0.495 446 V N 1.099 121.147 119.914 0.224 0.000 2.324 446 V HA -0.278 3.845 4.120 0.004 0.000 0.250 446 V C 2.505 178.681 176.094 0.136 0.000 1.060 446 V CA 2.320 64.708 62.300 0.148 0.000 1.042 446 V CB -0.515 31.316 31.823 0.013 0.000 0.650 446 V HN 0.426 nan 8.190 nan 0.000 0.450 447 K N -1.177 119.277 120.400 0.091 0.000 2.062 447 K HA -0.187 4.136 4.320 0.004 0.000 0.205 447 K C 2.270 178.932 176.600 0.104 0.000 1.051 447 K CA 1.568 57.894 56.287 0.064 0.000 0.941 447 K CB -0.278 32.236 32.500 0.024 0.000 0.719 447 K HN 0.534 nan 8.250 nan 0.000 0.440 448 Y N 0.833 121.153 120.300 0.034 0.000 2.145 448 Y HA -0.217 4.336 4.550 0.004 0.000 0.286 448 Y C 1.972 177.940 175.900 0.114 0.000 1.145 448 Y CA 1.821 59.967 58.100 0.076 0.000 1.148 448 Y CB -0.342 38.187 38.460 0.115 0.000 0.981 448 Y HN 0.137 nan 8.280 nan 0.000 0.507 449 A N -0.544 122.465 122.820 0.314 0.000 1.902 449 A HA -0.175 4.148 4.320 0.004 0.000 0.217 449 A C 2.196 179.848 177.584 0.113 0.000 1.181 449 A CA 2.264 54.444 52.037 0.239 0.000 0.623 449 A CB -1.337 17.873 19.000 0.350 0.000 0.818 449 A HN 0.533 nan 8.150 nan 0.000 0.443 450 T N -0.322 114.295 114.554 0.105 0.000 2.701 450 T HA -0.123 4.230 4.350 0.004 0.000 0.263 450 T C 1.126 175.832 174.700 0.010 0.000 1.040 450 T CA 1.453 63.599 62.100 0.075 0.000 1.147 450 T CB -0.406 68.505 68.868 0.072 0.000 0.865 450 T HN 0.661 nan 8.240 nan 0.000 0.426 451 N N 1.040 119.716 118.700 -0.040 0.000 2.727 451 N HA -0.225 4.518 4.740 0.004 0.000 0.249 451 N C -0.303 175.178 175.510 -0.049 0.000 1.048 451 N CA 0.806 53.804 53.050 -0.086 0.000 0.714 451 N CB -1.576 36.819 38.487 -0.153 0.000 0.959 451 N HN 0.611 nan 8.380 nan 0.000 0.544 452 K N -2.716 117.668 120.400 -0.026 0.000 3.020 452 K HA -0.236 4.086 4.320 0.004 0.000 0.266 452 K C 1.041 177.624 176.600 -0.029 0.000 1.067 452 K CA 1.067 57.340 56.287 -0.024 0.000 0.780 452 K CB -1.828 30.655 32.500 -0.028 0.000 1.220 452 K HN 0.985 nan 8.250 nan 0.000 0.483 453 G N 0.629 109.419 108.800 -0.017 0.000 2.253 453 G HA2 -0.288 3.674 3.960 0.004 0.000 0.209 453 G HA3 -0.288 3.674 3.960 0.004 0.000 0.209 453 G C -0.141 174.745 174.900 -0.024 0.000 0.997 453 G CA 0.063 45.152 45.100 -0.018 0.000 0.640 453 G HN 0.444 nan 8.290 nan 0.000 0.496 454 N N 1.279 119.953 118.700 -0.043 0.000 3.034 454 N HA 0.425 5.168 4.740 0.004 0.000 0.265 454 N C 0.132 175.611 175.510 -0.051 0.000 1.166 454 N CA -0.667 52.340 53.050 -0.071 0.000 1.081 454 N CB -0.093 38.348 38.487 -0.078 0.000 1.378 454 N HN 0.120 nan 8.380 nan 0.000 0.520 455 L N 2.405 123.625 121.223 -0.005 0.000 2.485 455 L HA 0.115 4.457 4.340 0.004 0.000 0.275 455 L C 0.620 177.616 176.870 0.209 0.000 1.207 455 L CA 0.895 55.815 54.840 0.132 0.000 0.855 455 L CB 0.377 42.611 42.059 0.293 0.000 1.114 455 L HN 0.390 nan 8.230 nan 0.000 0.485 456 R N 0.995 121.630 120.500 0.224 0.000 2.621 456 R HA 0.478 4.821 4.340 0.004 0.000 0.292 456 R C -0.497 175.992 176.300 0.315 0.000 0.969 456 R CA -0.695 55.566 56.100 0.268 0.000 0.887 456 R CB 1.812 32.147 30.300 0.059 0.000 1.180 456 R HN 0.719 nan 8.270 nan 0.000 0.450 457 S N 1.499 117.384 115.700 0.310 0.000 2.564 457 S HA 0.646 5.118 4.470 0.004 0.000 0.278 457 S C -0.094 174.571 174.600 0.108 0.000 1.333 457 S CA -0.383 57.897 58.200 0.133 0.000 1.048 457 S CB 1.384 64.594 63.200 0.018 0.000 0.900 457 S HN 0.719 nan 8.310 nan 0.000 0.505 458 A N 2.902 125.733 122.820 0.019 0.000 2.606 458 A HA 0.813 5.136 4.320 0.004 0.000 0.293 458 A C -1.144 176.402 177.584 -0.063 0.000 1.082 458 A CA -0.865 51.102 52.037 -0.116 0.000 0.685 458 A CB 1.270 20.150 19.000 -0.201 0.000 1.284 458 A HN 1.282 nan 8.150 nan 0.000 0.408 459 I N 0.326 120.854 120.570 -0.070 0.000 2.722 459 I HA 0.651 4.824 4.170 0.004 0.000 0.295 459 I C -1.118 175.081 176.117 0.136 0.000 1.161 459 I CA -0.101 61.290 61.300 0.153 0.000 1.032 459 I CB 2.414 40.487 38.000 0.121 0.000 1.244 459 I HN 0.594 nan 8.210 nan 0.000 0.421 460 T N 7.854 122.547 114.554 0.232 0.000 2.792 460 T HA 0.578 4.930 4.350 0.004 0.000 0.280 460 T C -0.398 174.123 174.700 -0.298 0.000 0.990 460 T CA -0.231 61.860 62.100 -0.015 0.000 0.960 460 T CB 0.961 69.842 68.868 0.021 0.000 0.939 460 T HN 0.309 nan 8.240 nan 0.000 0.439 461 I N 4.015 124.303 120.570 -0.470 0.000 2.354 461 I HA 0.405 4.577 4.170 0.004 0.000 0.286 461 I C -0.473 175.301 176.117 -0.573 0.000 1.007 461 I CA -0.689 60.356 61.300 -0.425 0.000 1.167 461 I CB 0.732 38.476 38.000 -0.426 0.000 1.320 461 I HN 0.467 nan 8.210 nan 0.000 0.458 462 F N 6.654 126.536 119.950 -0.113 0.000 2.368 462 F HA 0.422 4.951 4.527 0.004 0.000 0.308 462 F C -1.847 173.808 175.800 -0.242 0.000 1.198 462 F CA -2.241 55.603 58.000 -0.260 0.000 1.130 462 F CB -0.210 38.674 39.000 -0.194 0.000 1.300 462 F HN 0.226 nan 8.300 nan 0.000 0.537 463 P HA -0.003 nan 4.420 nan 0.000 0.265 463 P C -0.980 176.232 177.300 -0.146 0.000 1.187 463 P CA -0.205 62.707 63.100 -0.313 0.000 0.766 463 P CB 0.216 31.585 31.700 -0.551 0.000 0.820 464 Q N 2.867 122.520 119.800 -0.246 0.000 2.492 464 Q HA 0.112 4.454 4.340 0.004 0.000 0.238 464 Q C 0.168 176.027 176.000 -0.236 0.000 1.045 464 Q CA -0.543 54.922 55.803 -0.563 0.000 0.934 464 Q CB 0.615 28.717 28.738 -1.059 0.000 1.276 464 Q HN 0.316 nan 8.270 nan 0.000 0.521 465 R N 0.357 120.725 120.500 -0.220 0.000 2.638 465 R HA -0.043 4.299 4.340 0.004 0.000 0.268 465 R C 0.268 176.517 176.300 -0.085 0.000 1.006 465 R CA 1.241 57.291 56.100 -0.083 0.000 1.088 465 R CB 0.453 30.701 30.300 -0.087 0.000 0.950 465 R HN 0.968 nan 8.270 nan 0.000 0.419 466 T N -0.676 113.873 114.554 -0.009 0.000 3.479 466 T HA 0.008 4.361 4.350 0.004 0.000 0.197 466 T C 0.878 175.578 174.700 -0.001 0.000 0.912 466 T CA 0.219 62.305 62.100 -0.023 0.000 1.281 466 T CB -0.297 68.553 68.868 -0.031 0.000 1.588 466 T HN 0.708 nan 8.240 nan 0.000 0.389 467 D N 1.045 121.468 120.400 0.039 0.000 2.339 467 D HA 0.288 4.930 4.640 0.004 0.000 0.217 467 D C 1.618 177.955 176.300 0.063 0.000 1.050 467 D CA 0.596 54.629 54.000 0.054 0.000 0.856 467 D CB -0.558 40.288 40.800 0.076 0.000 0.922 467 D HN 0.939 nan 8.370 nan 0.000 0.518 468 G N 0.753 109.592 108.800 0.065 0.000 2.184 468 G HA2 -0.382 3.580 3.960 0.004 0.000 0.264 468 G HA3 -0.382 3.580 3.960 0.004 0.000 0.264 468 G C 0.989 175.915 174.900 0.042 0.000 0.975 468 G CA 0.566 45.690 45.100 0.041 0.000 0.642 468 G HN 0.475 nan 8.290 nan 0.000 0.536 469 K N -0.865 119.593 120.400 0.096 0.000 2.355 469 K HA 0.247 4.570 4.320 0.004 0.000 0.198 469 K C 0.688 177.182 176.600 -0.177 0.000 1.039 469 K CA 0.273 56.557 56.287 -0.006 0.000 1.075 469 K CB 0.382 32.897 32.500 0.025 0.000 0.870 469 K HN 0.500 nan 8.250 nan 0.000 0.540 470 H N 0.177 119.254 119.070 0.011 0.000 2.549 470 H HA 0.176 4.735 4.556 0.004 0.000 0.253 470 H C -1.101 174.244 175.328 0.029 0.000 1.170 470 H CA -0.818 55.235 56.048 0.010 0.000 0.943 470 H CB 0.211 29.994 29.762 0.035 0.000 1.849 470 H HN -0.017 nan 8.280 nan 0.000 0.603 471 D N 0.493 120.948 120.400 0.091 0.000 2.455 471 D HA -0.006 4.636 4.640 0.004 0.000 0.241 471 D C -0.001 176.348 176.300 0.082 0.000 1.138 471 D CA 0.360 54.436 54.000 0.126 0.000 0.877 471 D CB 0.436 41.279 40.800 0.072 0.000 1.187 471 D HN 0.103 nan 8.370 nan 0.000 0.451 472 F N 2.501 122.480 119.950 0.047 0.000 2.427 472 F HA 0.315 4.845 4.527 0.004 0.000 0.352 472 F C 1.088 176.907 175.800 0.032 0.000 1.100 472 F CA -0.038 57.977 58.000 0.024 0.000 1.191 472 F CB 0.616 39.642 39.000 0.043 0.000 1.128 472 F HN -0.129 nan 8.300 nan 0.000 0.533 473 R N 2.017 122.599 120.500 0.138 0.000 2.604 473 R HA 0.490 4.832 4.340 0.004 0.000 0.281 473 R C -1.603 174.808 176.300 0.186 0.000 1.020 473 R CA -0.972 55.219 56.100 0.153 0.000 0.899 473 R CB 1.889 32.270 30.300 0.134 0.000 1.205 473 R HN 0.343 nan 8.270 nan 0.000 0.450 474 V N 2.964 122.967 119.914 0.149 0.000 2.406 474 V HA 0.125 4.247 4.120 0.004 0.000 0.272 474 V C 0.454 176.713 176.094 0.275 0.000 1.043 474 V CA -0.327 62.072 62.300 0.166 0.000 0.915 474 V CB 1.067 32.929 31.823 0.065 0.000 0.988 474 V HN 0.734 nan 8.190 nan 0.000 0.466 475 W N 2.262 123.595 121.300 0.055 0.000 2.584 475 W HA 0.070 4.733 4.660 0.004 0.000 0.264 475 W C 0.956 177.515 176.519 0.067 0.000 1.264 475 W CA -0.428 57.034 57.345 0.195 0.000 1.306 475 W CB -0.616 29.092 29.460 0.413 0.000 1.110 475 W HN 0.514 nan 8.180 nan 0.000 0.606 476 N N -0.094 118.621 118.700 0.026 0.000 2.508 476 N HA 0.029 4.771 4.740 0.004 0.000 0.264 476 N C 1.306 176.638 175.510 -0.297 0.000 1.216 476 N CA 0.764 53.500 53.050 -0.524 0.000 0.943 476 N CB 0.913 39.184 38.487 -0.360 0.000 1.113 476 N HN -0.118 nan 8.380 nan 0.000 0.447 477 S N 0.813 116.314 115.700 -0.331 0.000 2.436 477 S HA -0.006 4.466 4.470 0.004 0.000 0.228 477 S C 0.329 174.818 174.600 -0.185 0.000 1.014 477 S CA 0.567 58.663 58.200 -0.174 0.000 0.950 477 S CB 0.056 63.210 63.200 -0.077 0.000 0.784 477 S HN 0.639 nan 8.310 nan 0.000 0.504 478 Q N -0.547 119.120 119.800 -0.221 0.000 2.423 478 Q HA 0.532 4.875 4.340 0.004 0.000 0.278 478 Q C 0.301 176.139 176.000 -0.270 0.000 1.097 478 Q CA -0.560 55.104 55.803 -0.231 0.000 0.809 478 Q CB 2.019 30.659 28.738 -0.164 0.000 1.391 478 Q HN 0.101 nan 8.270 nan 0.000 0.428 479 L N 0.551 121.611 121.223 -0.272 0.000 2.046 479 L HA -0.017 4.325 4.340 0.004 0.000 0.208 479 L C 0.504 177.198 176.870 -0.293 0.000 1.077 479 L CA 1.319 56.012 54.840 -0.244 0.000 0.747 479 L CB -0.067 41.846 42.059 -0.242 0.000 0.896 479 L HN 0.503 nan 8.230 nan 0.000 0.432 480 I N -0.221 120.083 120.570 -0.443 0.000 2.389 480 I HA 0.360 4.533 4.170 0.004 0.000 0.288 480 I C -0.160 175.368 176.117 -0.982 0.000 0.999 480 I CA -0.244 60.639 61.300 -0.696 0.000 1.129 480 I CB 1.521 39.030 38.000 -0.819 0.000 1.288 480 I HN 0.059 nan 8.210 nan 0.000 0.444 481 R N 4.210 124.276 120.500 -0.723 0.000 2.710 481 R HA 0.484 4.827 4.340 0.004 0.000 0.270 481 R C -1.716 174.348 176.300 -0.393 0.000 1.021 481 R CA -1.027 54.764 56.100 -0.515 0.000 0.889 481 R CB 2.523 32.701 30.300 -0.205 0.000 1.243 481 R HN 0.400 nan 8.270 nan 0.000 0.464 482 Y N 0.218 120.554 120.300 0.060 0.000 2.352 482 Y HA 0.464 5.017 4.550 0.004 0.000 0.326 482 Y C 0.822 176.775 175.900 0.088 0.000 1.166 482 Y CA -0.720 57.461 58.100 0.134 0.000 1.182 482 Y CB 1.542 40.181 38.460 0.298 0.000 1.216 482 Y HN 0.616 nan 8.280 nan 0.000 0.474 483 A N 1.601 124.557 122.820 0.226 0.000 2.425 483 A HA 0.549 4.872 4.320 0.004 0.000 0.242 483 A C 0.426 177.884 177.584 -0.209 0.000 1.077 483 A CA 0.295 52.300 52.037 -0.054 0.000 0.781 483 A CB -0.224 18.715 19.000 -0.101 0.000 1.020 483 A HN 0.887 nan 8.150 nan 0.000 0.494 484 G N -0.168 108.417 108.800 -0.358 0.000 2.590 484 G HA2 0.583 4.545 3.960 0.004 0.000 0.310 484 G HA3 0.583 4.545 3.960 0.004 0.000 0.310 484 G C -1.371 173.321 174.900 -0.348 0.000 1.347 484 G CA -0.298 44.648 45.100 -0.257 0.000 0.963 484 G HN 0.554 nan 8.290 nan 0.000 0.494 485 Y N 0.956 121.278 120.300 0.037 0.000 2.338 485 Y HA 0.470 5.022 4.550 0.004 0.000 0.333 485 Y C 0.281 176.184 175.900 0.005 0.000 0.968 485 Y CA -1.115 57.002 58.100 0.029 0.000 1.123 485 Y CB 2.677 41.153 38.460 0.026 0.000 1.165 485 Y HN 0.447 nan 8.280 nan 0.000 0.452 486 K N 3.417 123.901 120.400 0.141 0.000 2.258 486 K HA 0.275 4.598 4.320 0.004 0.000 0.284 486 K C -0.561 176.081 176.600 0.070 0.000 1.051 486 K CA -0.328 56.005 56.287 0.076 0.000 0.923 486 K CB 0.653 33.182 32.500 0.049 0.000 1.046 486 K HN 0.524 nan 8.250 nan 0.000 0.474 487 Q N 4.815 124.643 119.800 0.046 0.000 2.221 487 Q HA 0.232 4.574 4.340 0.004 0.000 0.242 487 Q C -1.680 174.328 176.000 0.013 0.000 0.940 487 Q CA -1.996 53.822 55.803 0.024 0.000 0.896 487 Q CB 0.764 29.509 28.738 0.013 0.000 1.226 487 Q HN 0.500 nan 8.270 nan 0.000 0.463 488 P HA -0.180 nan 4.420 nan 0.000 0.219 488 P C 0.484 177.784 177.300 0.001 0.000 1.146 488 P CA 1.412 64.512 63.100 0.000 0.000 0.808 488 P CB 0.176 31.872 31.700 -0.007 0.000 0.779 489 D N -1.603 118.797 120.400 0.000 0.000 2.349 489 D HA 0.078 4.720 4.640 0.004 0.000 0.224 489 D C 1.480 177.783 176.300 0.004 0.000 1.029 489 D CA 0.636 54.636 54.000 0.000 0.000 0.879 489 D CB -0.757 40.041 40.800 -0.003 0.000 0.906 489 D HN 0.257 nan 8.370 nan 0.000 0.528 490 G N 0.116 108.921 108.800 0.008 0.000 2.217 490 G HA2 -0.297 3.665 3.960 0.004 0.000 0.246 490 G HA3 -0.297 3.665 3.960 0.004 0.000 0.246 490 G C 0.477 175.385 174.900 0.012 0.000 0.990 490 G CA 0.418 45.525 45.100 0.011 0.000 0.627 490 G HN 0.861 nan 8.290 nan 0.000 0.522 491 S N -0.051 115.655 115.700 0.010 0.000 2.600 491 S HA 0.623 5.095 4.470 0.004 0.000 0.265 491 S C 0.125 174.735 174.600 0.015 0.000 1.325 491 S CA 0.846 59.052 58.200 0.010 0.000 1.002 491 S CB 1.691 64.895 63.200 0.006 0.000 0.921 491 S HN 0.674 nan 8.310 nan 0.000 0.554 492 T N 2.106 116.665 114.554 0.008 0.000 2.829 492 T HA 0.529 4.882 4.350 0.004 0.000 0.280 492 T C -0.827 173.879 174.700 0.010 0.000 0.999 492 T CA -0.558 61.550 62.100 0.012 0.000 0.983 492 T CB 1.142 70.001 68.868 -0.015 0.000 0.968 492 T HN 0.602 nan 8.240 nan 0.000 0.446 493 L N 3.342 124.604 121.223 0.065 0.000 2.296 493 L HA 0.727 5.070 4.340 0.004 0.000 0.286 493 L C 0.662 177.593 176.870 0.102 0.000 1.023 493 L CA 1.026 55.918 54.840 0.087 0.000 0.812 493 L CB 0.067 42.204 42.059 0.130 0.000 1.223 493 L HN 0.984 nan 8.230 nan 0.000 0.421 494 G N 4.013 112.796 108.800 -0.029 0.000 2.512 494 G HA2 -0.242 3.721 3.960 0.004 0.000 0.240 494 G HA3 -0.242 3.721 3.960 0.004 0.000 0.240 494 G C -0.671 173.962 174.900 -0.445 0.000 1.246 494 G CA 0.013 45.047 45.100 -0.110 0.000 0.919 494 G HN 0.823 nan 8.290 nan 0.000 0.577 495 D N 1.630 121.880 120.400 -0.250 0.000 2.365 495 D HA 0.520 5.163 4.640 0.004 0.000 0.237 495 D C -0.912 175.319 176.300 -0.115 0.000 1.190 495 D CA -1.911 51.933 54.000 -0.260 0.000 0.867 495 D CB 1.267 42.215 40.800 0.246 0.000 1.050 495 D HN -0.004 nan 8.370 nan 0.000 0.491 496 P HA -0.086 nan 4.420 nan 0.000 0.219 496 P C 0.948 178.260 177.300 0.021 0.000 1.146 496 P CA 0.875 63.948 63.100 -0.045 0.000 0.808 496 P CB 0.236 31.911 31.700 -0.042 0.000 0.779 497 A N -0.380 122.476 122.820 0.060 0.000 2.076 497 A HA -0.161 4.162 4.320 0.004 0.000 0.220 497 A C 1.631 179.282 177.584 0.111 0.000 1.160 497 A CA 1.542 53.641 52.037 0.104 0.000 0.653 497 A CB -0.880 18.209 19.000 0.149 0.000 0.801 497 A HN 0.174 nan 8.150 nan 0.000 0.455 498 N N -0.758 117.997 118.700 0.092 0.000 2.235 498 N HA 0.151 4.893 4.740 0.004 0.000 0.231 498 N C 1.107 176.652 175.510 0.058 0.000 1.177 498 N CA 0.259 53.372 53.050 0.105 0.000 0.874 498 N CB 0.638 39.194 38.487 0.114 0.000 1.097 498 N HN 0.190 nan 8.380 nan 0.000 0.518 499 V N 1.078 121.006 119.914 0.023 0.000 2.255 499 V HA -0.283 3.839 4.120 0.004 0.000 0.247 499 V C 2.591 178.672 176.094 -0.023 0.000 1.051 499 V CA 1.845 64.137 62.300 -0.012 0.000 1.018 499 V CB -0.416 31.411 31.823 0.007 0.000 0.641 499 V HN 0.371 nan 8.190 nan 0.000 0.445 500 Q N -1.029 118.766 119.800 -0.008 0.000 2.030 500 Q HA -0.254 4.089 4.340 0.004 0.000 0.204 500 Q C 2.203 178.072 176.000 -0.219 0.000 0.986 500 Q CA 2.392 58.140 55.803 -0.092 0.000 0.843 500 Q CB -0.231 28.482 28.738 -0.041 0.000 0.904 500 Q HN 0.643 nan 8.270 nan 0.000 0.420 501 F N 0.888 120.656 119.950 -0.305 0.000 2.134 501 F HA -0.203 4.326 4.527 0.004 0.000 0.299 501 F C 2.193 177.865 175.800 -0.214 0.000 1.097 501 F CA 1.901 59.691 58.000 -0.349 0.000 1.264 501 F CB -0.508 38.388 39.000 -0.173 0.000 1.001 501 F HN 0.024 nan 8.300 nan 0.000 0.479 502 T N 0.162 114.641 114.554 -0.125 0.000 2.665 502 T HA -0.259 4.093 4.350 0.004 0.000 0.268 502 T C 1.728 176.346 174.700 -0.137 0.000 1.035 502 T CA 2.012 64.017 62.100 -0.159 0.000 1.151 502 T CB -0.431 68.353 68.868 -0.141 0.000 0.862 502 T HN 0.402 nan 8.240 nan 0.000 0.438 503 E N 0.339 120.464 120.200 -0.126 0.000 2.110 503 E HA -0.064 4.289 4.350 0.004 0.000 0.193 503 E C 2.167 178.676 176.600 -0.151 0.000 0.988 503 E CA 0.843 57.190 56.400 -0.088 0.000 0.804 503 E CB -0.278 29.375 29.700 -0.079 0.000 0.745 503 E HN 0.515 nan 8.360 nan 0.000 0.458 504 I N 0.460 120.861 120.570 -0.281 0.000 2.252 504 I HA -0.303 3.869 4.170 0.004 0.000 0.245 504 I C 2.373 178.319 176.117 -0.284 0.000 1.102 504 I CA 0.595 61.724 61.300 -0.286 0.000 1.385 504 I CB -0.341 37.446 38.000 -0.356 0.000 1.064 504 I HN 0.248 nan 8.210 nan 0.000 0.414 505 C N 0.900 119.943 119.300 -0.429 0.000 2.413 505 C HA -0.153 4.309 4.460 0.004 0.000 0.277 505 C C 2.761 177.754 174.990 0.004 0.000 1.265 505 C CA 0.686 59.517 59.018 -0.313 0.000 1.752 505 C CB -0.886 26.567 27.740 -0.477 0.000 1.998 505 C HN 0.437 nan 8.230 nan 0.000 0.489 506 I N 0.637 121.252 120.570 0.076 0.000 2.252 506 I HA -0.260 3.912 4.170 0.004 0.000 0.245 506 I C 2.771 178.891 176.117 0.005 0.000 1.102 506 I CA 1.811 63.177 61.300 0.110 0.000 1.385 506 I CB -0.602 37.459 38.000 0.103 0.000 1.064 506 I HN 0.449 nan 8.210 nan 0.000 0.414 507 Q N 0.518 120.288 119.800 -0.051 0.000 2.226 507 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 507 Q C 1.842 177.785 176.000 -0.095 0.000 0.975 507 Q CA 1.148 56.901 55.803 -0.084 0.000 0.866 507 Q CB 0.095 28.764 28.738 -0.115 0.000 0.915 507 Q HN 0.426 nan 8.270 nan 0.000 0.440 508 Q N -0.707 119.037 119.800 -0.093 0.000 2.444 508 Q HA 0.101 4.443 4.340 0.004 0.000 0.206 508 Q C 0.976 176.936 176.000 -0.067 0.000 0.948 508 Q CA 0.972 56.716 55.803 -0.098 0.000 0.946 508 Q CB 0.863 29.520 28.738 -0.134 0.000 1.027 508 Q HN 0.625 nan 8.270 nan 0.000 0.513 509 G N -0.043 108.741 108.800 -0.027 0.000 2.163 509 G HA2 -0.222 3.740 3.960 0.004 0.000 0.213 509 G HA3 -0.222 3.740 3.960 0.004 0.000 0.213 509 G C -0.434 174.493 174.900 0.045 0.000 0.991 509 G CA -0.163 44.928 45.100 -0.015 0.000 0.653 509 G HN 0.314 nan 8.290 nan 0.000 0.518 510 W N 3.340 124.572 121.300 -0.113 0.000 2.295 510 W HA 0.541 5.204 4.660 0.004 0.000 0.335 510 W C 0.187 176.678 176.519 -0.046 0.000 1.351 510 W CA -0.472 56.822 57.345 -0.084 0.000 1.273 510 W CB 0.647 30.055 29.460 -0.087 0.000 1.214 510 W HN -0.030 nan 8.180 nan 0.000 0.563 511 K N 6.614 126.722 120.400 -0.486 0.000 2.263 511 K HA 0.424 4.747 4.320 0.004 0.000 0.282 511 K C -0.155 175.835 176.600 -1.016 0.000 1.089 511 K CA -0.292 55.669 56.287 -0.542 0.000 0.907 511 K CB 0.466 32.777 32.500 -0.316 0.000 1.148 511 K HN 0.478 nan 8.250 nan 0.000 0.470 512 A N 5.052 127.328 122.820 -0.908 0.000 2.354 512 A HA 0.362 4.684 4.320 0.004 0.000 0.281 512 A C -1.366 175.888 177.584 -0.550 0.000 1.174 512 A CA -1.156 50.230 52.037 -1.085 0.000 0.828 512 A CB 0.301 19.045 19.000 -0.427 0.000 1.099 512 A HN 0.361 nan 8.150 nan 0.000 0.516 513 P HA -0.117 nan 4.420 nan 0.000 0.219 513 P C -0.016 177.160 177.300 -0.207 0.000 1.146 513 P CA 0.591 63.582 63.100 -0.182 0.000 0.808 513 P CB 0.008 31.700 31.700 -0.013 0.000 0.779 514 R N -1.761 118.553 120.500 -0.311 0.000 3.332 514 R HA -0.094 4.248 4.340 0.004 0.000 0.263 514 R C 0.644 176.778 176.300 -0.276 0.000 1.053 514 R CA 0.244 55.910 56.100 -0.723 0.000 0.705 514 R CB -2.539 27.342 30.300 -0.697 0.000 1.166 514 R HN 0.362 nan 8.270 nan 0.000 0.427 515 G N -0.521 108.289 108.800 0.017 0.000 2.887 515 G HA2 0.422 4.384 3.960 0.004 0.000 0.277 515 G HA3 0.422 4.384 3.960 0.004 0.000 0.277 515 G C 0.267 175.256 174.900 0.148 0.000 1.346 515 G CA -0.524 44.621 45.100 0.075 0.000 1.058 515 G HN 0.202 nan 8.290 nan 0.000 0.535 516 R N -1.614 118.903 120.500 0.028 0.000 2.200 516 R HA 0.197 4.540 4.340 0.004 0.000 0.208 516 R C 0.019 176.007 176.300 -0.520 0.000 1.033 516 R CA 0.756 56.742 56.100 -0.191 0.000 1.000 516 R CB -0.091 30.035 30.300 -0.291 0.000 0.906 516 R HN 0.352 nan 8.270 nan 0.000 0.462 517 F N 0.940 120.918 119.950 0.047 0.000 2.623 517 F HA 0.281 4.811 4.527 0.004 0.000 0.361 517 F C -1.014 174.877 175.800 0.151 0.000 1.469 517 F CA -1.137 56.704 58.000 -0.265 0.000 1.126 517 F CB 0.857 39.497 39.000 -0.600 0.000 1.221 517 F HN -0.200 nan 8.300 nan 0.000 0.536 518 D N 1.675 122.350 120.400 0.459 0.000 2.316 518 D HA 0.155 4.798 4.640 0.004 0.000 0.245 518 D C 0.215 176.846 176.300 0.550 0.000 1.171 518 D CA 0.115 54.422 54.000 0.512 0.000 0.856 518 D CB 2.074 43.226 40.800 0.587 0.000 1.090 518 D HN -0.050 nan 8.370 nan 0.000 0.476 519 V N 3.963 124.141 119.914 0.440 0.000 2.485 519 V HA -0.037 4.085 4.120 0.004 0.000 0.287 519 V C 1.034 177.174 176.094 0.076 0.000 1.022 519 V CA -0.211 62.199 62.300 0.184 0.000 1.067 519 V CB 0.097 31.979 31.823 0.099 0.000 0.967 519 V HN 0.369 nan 8.190 nan 0.000 0.479 520 L N 8.801 129.966 121.223 -0.097 0.000 2.483 520 L HA 0.233 4.575 4.340 0.004 0.000 0.275 520 L C -1.600 175.079 176.870 -0.317 0.000 1.220 520 L CA -1.146 53.488 54.840 -0.343 0.000 0.833 520 L CB 0.424 42.384 42.059 -0.164 0.000 1.102 520 L HN 0.488 nan 8.230 nan 0.000 0.490 521 P HA 0.143 nan 4.420 nan 0.000 0.274 521 P C -0.886 176.349 177.300 -0.107 0.000 1.246 521 P CA -0.446 62.464 63.100 -0.316 0.000 0.795 521 P CB 0.781 32.159 31.700 -0.536 0.000 1.006 522 L N 1.314 122.549 121.223 0.020 0.000 2.349 522 L HA 0.252 4.595 4.340 0.004 0.000 0.275 522 L C 0.455 177.393 176.870 0.113 0.000 1.115 522 L CA -0.683 54.229 54.840 0.119 0.000 0.820 522 L CB 0.388 42.569 42.059 0.205 0.000 1.135 522 L HN 0.248 nan 8.230 nan 0.000 0.445 523 L N 5.379 126.705 121.223 0.170 0.000 2.318 523 L HA 0.522 4.865 4.340 0.004 0.000 0.277 523 L C -0.880 175.975 176.870 -0.024 0.000 1.008 523 L CA -0.032 54.820 54.840 0.020 0.000 0.846 523 L CB 1.002 43.092 42.059 0.052 0.000 1.220 523 L HN 0.363 nan 8.230 nan 0.000 0.423 524 L N 4.614 125.794 121.223 -0.073 0.000 2.362 524 L HA 0.578 4.920 4.340 0.004 0.000 0.275 524 L C -0.451 176.309 176.870 -0.184 0.000 0.998 524 L CA -0.559 54.253 54.840 -0.047 0.000 0.820 524 L CB 1.962 44.062 42.059 0.070 0.000 1.270 524 L HN 0.580 nan 8.230 nan 0.000 0.415 525 Q N 2.924 122.616 119.800 -0.179 0.000 2.333 525 Q HA 0.742 5.084 4.340 0.004 0.000 0.268 525 Q C -1.417 174.407 176.000 -0.292 0.000 1.007 525 Q CA -0.591 55.069 55.803 -0.238 0.000 0.810 525 Q CB 2.143 30.826 28.738 -0.092 0.000 1.264 525 Q HN 0.775 nan 8.270 nan 0.000 0.452 526 A N 4.323 126.901 122.820 -0.402 0.000 2.331 526 A HA 0.401 4.723 4.320 0.004 0.000 0.320 526 A C 0.096 177.185 177.584 -0.826 0.000 1.138 526 A CA -0.409 51.123 52.037 -0.842 0.000 0.790 526 A CB 0.751 19.465 19.000 -0.477 0.000 1.206 526 A HN 1.111 nan 8.150 nan 0.000 0.470 527 N N 1.063 118.972 118.700 -1.319 0.000 2.747 527 N HA -0.238 4.505 4.740 0.004 0.000 0.249 527 N C 1.019 176.402 175.510 -0.212 0.000 1.107 527 N CA 1.407 54.166 53.050 -0.485 0.000 0.707 527 N CB -0.711 37.655 38.487 -0.202 0.000 1.054 527 N HN 2.229 nan 8.380 nan 0.000 0.555 528 G N -1.001 107.666 108.800 -0.221 0.000 2.189 528 G HA2 -0.352 3.610 3.960 0.004 0.000 0.267 528 G HA3 -0.352 3.610 3.960 0.004 0.000 0.267 528 G C 0.257 175.113 174.900 -0.073 0.000 0.975 528 G CA 0.653 45.673 45.100 -0.132 0.000 0.644 528 G HN 0.596 nan 8.290 nan 0.000 0.537 529 N N 1.488 120.105 118.700 -0.138 0.000 2.371 529 N HA 0.231 4.974 4.740 0.004 0.000 0.243 529 N C 0.085 175.504 175.510 -0.152 0.000 1.287 529 N CA -0.031 52.959 53.050 -0.101 0.000 0.911 529 N CB 0.248 38.669 38.487 -0.109 0.000 1.142 529 N HN 0.216 nan 8.380 nan 0.000 0.451 530 D N 1.338 121.667 120.400 -0.118 0.000 2.506 530 D HA 0.060 4.702 4.640 0.004 0.000 0.234 530 D C -1.840 174.205 176.300 -0.425 0.000 1.143 530 D CA -0.316 53.503 54.000 -0.302 0.000 0.871 530 D CB 0.041 40.827 40.800 -0.023 0.000 1.190 530 D HN 0.292 nan 8.370 nan 0.000 0.459 531 P HA 0.132 nan 4.420 nan 0.000 0.272 531 P C -0.581 176.458 177.300 -0.435 0.000 1.230 531 P CA -0.192 62.485 63.100 -0.704 0.000 0.788 531 P CB 1.090 31.956 31.700 -1.390 0.000 0.949 532 E N 0.540 120.529 120.200 -0.351 0.000 2.277 532 E HA 0.494 4.847 4.350 0.004 0.000 0.266 532 E C -0.594 175.661 176.600 -0.576 0.000 0.901 532 E CA -1.012 55.133 56.400 -0.425 0.000 0.782 532 E CB 1.704 31.149 29.700 -0.425 0.000 1.228 532 E HN 0.349 nan 8.360 nan 0.000 0.424 533 L N 2.275 123.057 121.223 -0.735 0.000 2.325 533 L HA 0.524 4.866 4.340 0.004 0.000 0.279 533 L C -1.035 175.215 176.870 -1.033 0.000 1.054 533 L CA -0.397 54.070 54.840 -0.621 0.000 0.804 533 L CB 0.453 42.286 42.059 -0.377 0.000 1.200 533 L HN 0.466 nan 8.230 nan 0.000 0.436 534 F N 0.756 120.495 119.950 -0.350 0.000 2.596 534 F HA 0.305 4.834 4.527 0.004 0.000 0.311 534 F C -0.156 175.437 175.800 -0.344 0.000 1.116 534 F CA -0.631 57.028 58.000 -0.568 0.000 0.957 534 F CB 1.799 40.116 39.000 -1.138 0.000 1.250 534 F HN 0.340 nan 8.300 nan 0.000 0.444 535 Q N 3.595 123.357 119.800 -0.063 0.000 2.274 535 Q HA 0.514 4.856 4.340 0.004 0.000 0.256 535 Q C -0.607 175.553 176.000 0.267 0.000 0.927 535 Q CA -0.566 55.295 55.803 0.097 0.000 0.939 535 Q CB 1.071 29.889 28.738 0.134 0.000 1.201 535 Q HN 0.683 nan 8.270 nan 0.000 0.426 536 I N 6.660 127.405 120.570 0.291 0.000 2.618 536 I HA 0.058 4.230 4.170 0.004 0.000 0.284 536 I C -1.935 174.314 176.117 0.219 0.000 1.146 536 I CA -1.766 59.720 61.300 0.310 0.000 1.425 536 I CB 0.471 38.555 38.000 0.140 0.000 1.383 536 I HN 0.491 nan 8.210 nan 0.000 0.562 537 P HA 0.032 nan 4.420 nan 0.000 0.263 537 P C -2.073 175.286 177.300 0.098 0.000 1.195 537 P CA -0.843 62.340 63.100 0.139 0.000 0.762 537 P CB 0.115 31.875 31.700 0.100 0.000 0.799 538 P HA -0.200 nan 4.420 nan 0.000 0.216 538 P C 1.352 178.692 177.300 0.067 0.000 1.150 538 P CA 1.319 64.473 63.100 0.089 0.000 0.837 538 P CB -0.215 31.542 31.700 0.094 0.000 0.786 539 E N -0.479 119.755 120.200 0.058 0.000 2.333 539 E HA -0.143 4.209 4.350 0.004 0.000 0.198 539 E C 1.311 177.931 176.600 0.034 0.000 1.007 539 E CA 1.038 57.463 56.400 0.042 0.000 0.845 539 E CB -0.875 28.847 29.700 0.036 0.000 0.766 539 E HN 0.221 nan 8.360 nan 0.000 0.507 540 L N 0.878 122.122 121.223 0.035 0.000 2.529 540 L HA 0.108 4.450 4.340 0.004 0.000 0.223 540 L C 0.550 177.437 176.870 0.028 0.000 1.113 540 L CA 0.304 55.158 54.840 0.024 0.000 0.861 540 L CB 0.602 42.667 42.059 0.009 0.000 1.012 540 L HN -0.115 nan 8.230 nan 0.000 0.461 541 V N 1.708 121.644 119.914 0.037 0.000 2.304 541 V HA 0.189 4.311 4.120 0.004 0.000 0.262 541 V C 0.003 176.130 176.094 0.054 0.000 1.061 541 V CA -0.745 61.577 62.300 0.036 0.000 0.872 541 V CB 0.966 32.809 31.823 0.034 0.000 1.077 541 V HN 0.010 nan 8.190 nan 0.000 0.480 542 L N 5.752 127.010 121.223 0.058 0.000 2.360 542 L HA 0.460 4.803 4.340 0.004 0.000 0.276 542 L C 0.149 177.058 176.870 0.064 0.000 1.121 542 L CA 0.758 55.625 54.840 0.045 0.000 0.845 542 L CB 0.464 42.541 42.059 0.031 0.000 1.143 542 L HN 0.644 nan 8.230 nan 0.000 0.452 543 E N 3.535 123.752 120.200 0.029 0.000 2.312 543 E HA 0.609 4.961 4.350 0.004 0.000 0.267 543 E C -1.481 175.070 176.600 -0.082 0.000 0.894 543 E CA -1.029 55.387 56.400 0.027 0.000 0.773 543 E CB 2.559 32.307 29.700 0.079 0.000 1.241 543 E HN 0.375 nan 8.360 nan 0.000 0.432 544 V N 2.828 122.667 119.914 -0.125 0.000 2.443 544 V HA 0.292 4.414 4.120 0.004 0.000 0.293 544 V C -2.456 173.606 176.094 -0.053 0.000 1.021 544 V CA -2.119 60.058 62.300 -0.205 0.000 0.848 544 V CB 1.411 32.880 31.823 -0.590 0.000 0.998 544 V HN 0.531 nan 8.190 nan 0.000 0.424 545 P HA 0.234 nan 4.420 nan 0.000 0.271 545 P C -0.673 176.673 177.300 0.076 0.000 1.220 545 P CA -0.081 63.024 63.100 0.009 0.000 0.768 545 P CB 0.442 32.147 31.700 0.009 0.000 0.848 546 I N 4.632 125.293 120.570 0.151 0.000 2.331 546 I HA 0.360 4.532 4.170 0.004 0.000 0.292 546 I C 1.046 177.357 176.117 0.322 0.000 0.998 546 I CA -0.365 61.089 61.300 0.257 0.000 1.267 546 I CB 0.496 38.732 38.000 0.394 0.000 1.386 546 I HN 0.455 nan 8.210 nan 0.000 0.476 547 R N 5.180 125.826 120.500 0.244 0.000 2.888 547 R HA 0.529 4.871 4.340 0.004 0.000 0.264 547 R C -1.196 175.137 176.300 0.055 0.000 1.045 547 R CA -0.699 55.554 56.100 0.255 0.000 0.962 547 R CB 2.148 32.581 30.300 0.221 0.000 1.210 547 R HN 0.597 nan 8.270 nan 0.000 0.479 548 H N 1.280 120.232 119.070 -0.198 0.000 2.495 548 H HA 0.302 4.860 4.556 0.004 0.000 0.348 548 H C -1.802 173.211 175.328 -0.524 0.000 1.113 548 H CA -2.039 53.714 56.048 -0.491 0.000 1.195 548 H CB 2.523 31.883 29.762 -0.670 0.000 1.521 548 H HN 0.295 nan 8.280 nan 0.000 0.509 549 P HA -0.098 nan 4.420 nan 0.000 0.217 549 P C 0.529 177.524 177.300 -0.508 0.000 1.150 549 P CA 1.383 63.796 63.100 -1.146 0.000 0.832 549 P CB 0.673 31.579 31.700 -1.323 0.000 0.787 550 K N -2.112 118.065 120.400 -0.371 0.000 2.350 550 K HA 0.135 4.458 4.320 0.004 0.000 0.196 550 K C 0.236 176.770 176.600 -0.111 0.000 1.084 550 K CA 0.166 56.300 56.287 -0.256 0.000 0.967 550 K CB 0.164 32.429 32.500 -0.392 0.000 0.950 550 K HN 0.044 nan 8.250 nan 0.000 0.512 551 F N 2.243 122.150 119.950 -0.071 0.000 2.375 551 F HA 0.116 4.645 4.527 0.004 0.000 0.362 551 F C 1.108 176.648 175.800 -0.434 0.000 1.129 551 F CA -1.646 56.050 58.000 -0.507 0.000 1.154 551 F CB 0.818 39.108 39.000 -1.183 0.000 1.205 551 F HN -0.054 nan 8.300 nan 0.000 0.513 552 D N 3.705 124.066 120.400 -0.065 0.000 2.224 552 D HA -0.158 4.485 4.640 0.004 0.000 0.205 552 D C 2.014 178.357 176.300 0.071 0.000 0.965 552 D CA 1.019 55.034 54.000 0.024 0.000 0.852 552 D CB -0.003 40.849 40.800 0.086 0.000 0.947 552 D HN 0.637 nan 8.370 nan 0.000 0.494 553 W N -0.617 120.783 121.300 0.168 0.000 2.699 553 W HA -0.030 4.632 4.660 0.004 0.000 0.249 553 W C 1.272 177.860 176.519 0.116 0.000 1.280 553 W CA -0.423 56.980 57.345 0.097 0.000 1.345 553 W CB -1.259 28.210 29.460 0.016 0.000 1.128 553 W HN -0.098 nan 8.180 nan 0.000 0.642 554 F N 3.851 123.662 119.950 -0.232 0.000 2.171 554 F HA -0.220 4.309 4.527 0.004 0.000 0.300 554 F C 2.699 178.548 175.800 0.081 0.000 1.090 554 F CA 2.953 60.879 58.000 -0.123 0.000 1.293 554 F CB -0.247 38.577 39.000 -0.293 0.000 1.013 554 F HN -0.135 nan 8.300 nan 0.000 0.486 555 K N -0.548 120.026 120.400 0.289 0.000 2.103 555 K HA -0.201 4.121 4.320 0.004 0.000 0.207 555 K C 1.271 177.950 176.600 0.131 0.000 1.048 555 K CA 1.961 58.375 56.287 0.212 0.000 0.930 555 K CB -0.720 31.879 32.500 0.164 0.000 0.716 555 K HN 0.208 nan 8.250 nan 0.000 0.444 556 D N 1.238 121.719 120.400 0.135 0.000 2.371 556 D HA -0.020 4.622 4.640 0.004 0.000 0.221 556 D C 1.844 178.178 176.300 0.057 0.000 0.986 556 D CA 0.534 54.595 54.000 0.102 0.000 0.899 556 D CB 0.030 40.903 40.800 0.122 0.000 0.902 556 D HN 0.277 nan 8.370 nan 0.000 0.530 557 L N 0.106 121.331 121.223 0.004 0.000 2.265 557 L HA -0.055 4.287 4.340 0.004 0.000 0.215 557 L C 1.645 178.513 176.870 -0.004 0.000 1.117 557 L CA 0.909 55.709 54.840 -0.067 0.000 0.782 557 L CB -0.492 41.407 42.059 -0.267 0.000 0.914 557 L HN 0.117 nan 8.230 nan 0.000 0.441 558 G N 0.367 109.187 108.800 0.033 0.000 2.160 558 G HA2 -0.266 3.697 3.960 0.004 0.000 0.244 558 G HA3 -0.266 3.697 3.960 0.004 0.000 0.244 558 G C 0.028 174.989 174.900 0.102 0.000 1.022 558 G CA -0.200 44.951 45.100 0.085 0.000 0.741 558 G HN 0.219 nan 8.290 nan 0.000 0.508 559 L N -0.079 121.151 121.223 0.013 0.000 2.350 559 L HA 0.700 5.042 4.340 0.004 0.000 0.275 559 L C 0.780 177.537 176.870 -0.189 0.000 1.099 559 L CA -0.413 54.369 54.840 -0.097 0.000 0.808 559 L CB 1.260 43.224 42.059 -0.158 0.000 1.149 559 L HN 0.463 nan 8.230 nan 0.000 0.442 560 K N 1.300 121.365 120.400 -0.558 0.000 2.495 560 K HA 0.562 4.885 4.320 0.004 0.000 0.268 560 K C -1.750 174.834 176.600 -0.026 0.000 1.008 560 K CA -1.045 55.080 56.287 -0.270 0.000 0.882 560 K CB 2.535 34.825 32.500 -0.351 0.000 1.443 560 K HN 0.545 nan 8.250 nan 0.000 0.447 561 W N 1.597 122.880 121.300 -0.028 0.000 3.075 561 W HA 0.347 5.009 4.660 0.004 0.000 0.334 561 W C -1.331 175.286 176.519 0.163 0.000 1.243 561 W CA -0.866 56.538 57.345 0.097 0.000 1.170 561 W CB 1.788 31.210 29.460 -0.062 0.000 1.452 561 W HN 0.709 nan 8.180 nan 0.000 0.572 562 Y N 0.251 120.462 120.300 -0.148 0.000 2.307 562 Y HA 0.577 5.129 4.550 0.004 0.000 0.324 562 Y C 0.972 177.090 175.900 0.363 0.000 1.238 562 Y CA -0.126 57.977 58.100 0.006 0.000 1.280 562 Y CB 0.342 38.672 38.460 -0.217 0.000 1.248 562 Y HN 0.434 nan 8.280 nan 0.000 0.508 563 G N 1.282 110.338 108.800 0.427 0.000 2.551 563 G HA2 0.016 3.978 3.960 0.004 0.000 0.216 563 G HA3 0.016 3.978 3.960 0.004 0.000 0.216 563 G C -0.336 174.927 174.900 0.604 0.000 1.137 563 G CA 0.062 45.478 45.100 0.527 0.000 0.798 563 G HN 0.529 nan 8.290 nan 0.000 0.536 564 L N 2.463 124.005 121.223 0.533 0.000 2.277 564 L HA 0.496 4.839 4.340 0.004 0.000 0.284 564 L C -2.399 174.629 176.870 0.263 0.000 1.028 564 L CA -2.761 52.271 54.840 0.320 0.000 0.835 564 L CB 1.746 43.922 42.059 0.194 0.000 1.215 564 L HN -0.195 nan 8.230 nan 0.000 0.425 565 P HA 0.380 nan 4.420 nan 0.000 0.293 565 P C -1.403 175.797 177.300 -0.166 0.000 1.313 565 P CA -0.348 62.623 63.100 -0.215 0.000 0.787 565 P CB 1.497 32.657 31.700 -0.901 0.000 0.910 566 A N 4.195 126.911 122.820 -0.173 0.000 2.651 566 A HA 0.392 4.714 4.320 0.004 0.000 0.290 566 A C -0.453 176.877 177.584 -0.422 0.000 1.185 566 A CA -0.628 51.236 52.037 -0.288 0.000 0.746 566 A CB 0.753 19.605 19.000 -0.247 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.930 122.422 119.914 -0.705 0.000 2.479 567 V HA 0.250 4.372 4.120 0.004 0.000 0.281 567 V C 1.253 176.894 176.094 -0.756 0.000 1.031 567 V CA 1.226 63.059 62.300 -0.779 0.000 1.038 567 V CB 1.045 32.230 31.823 -1.063 0.000 0.981 567 V HN 1.098 nan 8.190 nan 0.000 0.478 568 S N 1.931 117.387 115.700 -0.406 0.000 2.666 568 S HA 0.052 4.525 4.470 0.004 0.000 0.239 568 S C 0.866 175.382 174.600 -0.140 0.000 1.031 568 S CA -0.029 58.022 58.200 -0.249 0.000 1.015 568 S CB -0.087 63.002 63.200 -0.185 0.000 0.981 568 S HN 0.801 nan 8.310 nan 0.000 0.547 569 N N 1.072 119.679 118.700 -0.155 0.000 2.230 569 N HA 0.296 5.039 4.740 0.004 0.000 0.202 569 N C 0.053 175.498 175.510 -0.109 0.000 1.119 569 N CA -0.253 52.717 53.050 -0.134 0.000 0.851 569 N CB -0.268 38.120 38.487 -0.164 0.000 0.990 569 N HN 0.381 nan 8.380 nan 0.000 0.497 570 M N 0.377 119.973 119.600 -0.007 0.000 2.471 570 M HA 0.369 4.851 4.480 0.004 0.000 0.309 570 M C -0.599 175.809 176.300 0.180 0.000 1.186 570 M CA -0.930 54.436 55.300 0.109 0.000 1.008 570 M CB 2.047 34.800 32.600 0.256 0.000 1.551 570 M HN 0.040 nan 8.290 nan 0.000 0.477 571 L N 2.223 123.562 121.223 0.193 0.000 2.322 571 L HA 0.532 4.875 4.340 0.004 0.000 0.281 571 L C -1.503 175.503 176.870 0.228 0.000 1.014 571 L CA -0.949 53.996 54.840 0.176 0.000 0.815 571 L CB 1.365 43.465 42.059 0.069 0.000 1.247 571 L HN 0.550 nan 8.230 nan 0.000 0.421 572 L N 4.991 126.343 121.223 0.214 0.000 2.265 572 L HA 0.427 4.769 4.340 0.004 0.000 0.289 572 L C -0.374 176.528 176.870 0.053 0.000 1.033 572 L CA 0.195 55.045 54.840 0.017 0.000 0.814 572 L CB 1.230 43.293 42.059 0.007 0.000 1.203 572 L HN 0.700 nan 8.230 nan 0.000 0.423 573 E N 5.842 125.999 120.200 -0.072 0.000 2.134 573 E HA 0.513 4.865 4.350 0.004 0.000 0.278 573 E C -1.380 175.151 176.600 -0.115 0.000 0.959 573 E CA -0.467 55.906 56.400 -0.045 0.000 0.783 573 E CB 0.866 30.535 29.700 -0.051 0.000 1.095 573 E HN 0.708 nan 8.360 nan 0.000 0.399 574 I N 3.588 124.094 120.570 -0.106 0.000 2.478 574 I HA 0.321 4.494 4.170 0.004 0.000 0.287 574 I C 0.682 176.549 176.117 -0.416 0.000 1.042 574 I CA -0.780 60.307 61.300 -0.355 0.000 1.067 574 I CB 2.042 39.781 38.000 -0.435 0.000 1.233 574 I HN 0.868 nan 8.210 nan 0.000 0.431 575 G N 4.183 112.702 108.800 -0.467 0.000 2.341 575 G HA2 -0.124 3.839 3.960 0.004 0.000 0.292 575 G HA3 -0.124 3.839 3.960 0.004 0.000 0.292 575 G C 1.056 175.992 174.900 0.060 0.000 1.021 575 G CA 0.801 45.841 45.100 -0.100 0.000 0.905 575 G HN 1.596 nan 8.290 nan 0.000 0.508 576 G N -1.969 106.827 108.800 -0.008 0.000 2.212 576 G HA2 -0.274 3.689 3.960 0.004 0.000 0.266 576 G HA3 -0.274 3.689 3.960 0.004 0.000 0.266 576 G C 0.577 175.444 174.900 -0.055 0.000 0.978 576 G CA 0.656 45.761 45.100 0.007 0.000 0.632 576 G HN 1.359 nan 8.290 nan 0.000 0.537 577 L N 0.725 121.864 121.223 -0.140 0.000 2.395 577 L HA 0.507 4.850 4.340 0.004 0.000 0.269 577 L C 0.391 177.079 176.870 -0.303 0.000 1.133 577 L CA -0.272 54.387 54.840 -0.302 0.000 0.812 577 L CB 0.813 42.586 42.059 -0.476 0.000 1.125 577 L HN 0.182 nan 8.230 nan 0.000 0.452 578 E N 2.866 122.818 120.200 -0.414 0.000 2.155 578 E HA 0.339 4.691 4.350 0.004 0.000 0.264 578 E C -1.446 174.895 176.600 -0.432 0.000 0.886 578 E CA -0.355 55.879 56.400 -0.277 0.000 0.752 578 E CB 1.410 31.020 29.700 -0.150 0.000 1.133 578 E HN 0.287 nan 8.360 nan 0.000 0.414 579 F N 1.919 121.842 119.950 -0.045 0.000 2.293 579 F HA 0.089 4.618 4.527 0.004 0.000 0.370 579 F C 1.493 177.324 175.800 0.052 0.000 1.090 579 F CA -0.500 57.497 58.000 -0.006 0.000 1.133 579 F CB 1.118 40.100 39.000 -0.030 0.000 1.360 579 F HN 0.403 nan 8.300 nan 0.000 0.489 580 S N 1.177 116.978 115.700 0.169 0.000 2.561 580 S HA 0.316 4.788 4.470 0.004 0.000 0.225 580 S C 0.718 175.424 174.600 0.176 0.000 0.977 580 S CA 0.192 58.472 58.200 0.134 0.000 0.926 580 S CB 0.065 63.313 63.200 0.079 0.000 0.769 580 S HN 0.484 nan 8.310 nan 0.000 0.533 581 A N 0.970 123.955 122.820 0.275 0.000 2.410 581 A HA 0.595 4.917 4.320 0.004 0.000 0.289 581 A C -0.167 177.659 177.584 0.404 0.000 1.200 581 A CA -0.650 51.583 52.037 0.326 0.000 0.751 581 A CB 0.324 19.548 19.000 0.374 0.000 1.161 581 A HN 1.016 nan 8.150 nan 0.000 0.459 582 C N 0.678 120.164 119.300 0.309 0.000 3.235 582 C HA 0.470 4.933 4.460 0.004 0.000 0.198 582 C C -2.863 172.271 174.990 0.240 0.000 1.527 582 C CA -1.771 57.407 59.018 0.266 0.000 1.167 582 C CB -0.376 27.546 27.740 0.303 0.000 1.938 582 C HN 0.546 nan 8.230 nan 0.000 0.593 583 P HA 0.284 nan 4.420 nan 0.000 0.265 583 P C -0.538 176.798 177.300 0.061 0.000 1.193 583 P CA 1.021 64.090 63.100 -0.052 0.000 0.765 583 P CB 0.361 31.997 31.700 -0.105 0.000 0.823 584 F N -0.486 119.416 119.950 -0.080 0.000 2.613 584 F HA 0.799 5.328 4.527 0.004 0.000 0.314 584 F C -0.652 175.078 175.800 -0.116 0.000 1.075 584 F CA -1.249 56.710 58.000 -0.067 0.000 0.945 584 F CB 1.525 40.348 39.000 -0.295 0.000 1.310 584 F HN 0.392 nan 8.300 nan 0.000 0.467 585 S N -0.203 115.582 115.700 0.141 0.000 2.550 585 S HA 0.909 5.382 4.470 0.004 0.000 0.270 585 S C -0.749 173.816 174.600 -0.057 0.000 1.145 585 S CA -0.171 58.044 58.200 0.024 0.000 0.852 585 S CB 1.437 64.735 63.200 0.163 0.000 1.119 585 S HN 1.480 nan 8.310 nan 0.000 0.465 586 G N 0.134 108.850 108.800 -0.140 0.000 3.190 586 G HA2 0.735 4.697 3.960 0.004 0.000 0.191 586 G HA3 0.735 4.697 3.960 0.004 0.000 0.191 586 G C -1.319 173.598 174.900 0.028 0.000 1.523 586 G CA -0.175 44.783 45.100 -0.236 0.000 0.842 586 G HN 1.176 nan 8.290 nan 0.000 0.782 587 W N -1.614 119.694 121.300 0.012 0.000 3.075 587 W HA 0.795 5.457 4.660 0.004 0.000 0.334 587 W C -1.687 174.838 176.519 0.010 0.000 1.243 587 W CA -2.176 55.191 57.345 0.038 0.000 1.170 587 W CB 0.449 29.977 29.460 0.114 0.000 1.452 587 W HN 0.406 nan 8.180 nan 0.000 0.572 588 Y N 2.418 122.916 120.300 0.330 0.000 2.304 588 Y HA 0.338 4.890 4.550 0.004 0.000 0.327 588 Y C 0.956 176.921 175.900 0.108 0.000 1.209 588 Y CA -0.796 57.366 58.100 0.105 0.000 1.299 588 Y CB 1.423 39.840 38.460 -0.073 0.000 1.249 588 Y HN 0.388 nan 8.280 nan 0.000 0.519 589 M N 2.338 122.084 119.600 0.242 0.000 2.233 589 M HA 0.271 4.753 4.480 0.004 0.000 0.355 589 M C 1.191 177.488 176.300 -0.005 0.000 1.191 589 M CA 0.125 55.500 55.300 0.125 0.000 1.101 589 M CB 1.109 33.764 32.600 0.091 0.000 1.592 589 M HN 0.931 nan 8.290 nan 0.000 0.461 590 G N 1.448 110.205 108.800 -0.072 0.000 2.505 590 G HA2 -0.302 3.660 3.960 0.004 0.000 0.220 590 G HA3 -0.302 3.660 3.960 0.004 0.000 0.220 590 G C 1.178 175.933 174.900 -0.243 0.000 1.145 590 G CA 1.723 46.698 45.100 -0.208 0.000 0.761 590 G HN 0.884 nan 8.290 nan 0.000 0.571 591 T N -0.681 113.777 114.554 -0.160 0.000 2.881 591 T HA -0.046 4.306 4.350 0.004 0.000 0.270 591 T C 1.934 176.482 174.700 -0.254 0.000 1.068 591 T CA 1.617 63.583 62.100 -0.223 0.000 1.131 591 T CB -0.314 68.392 68.868 -0.270 0.000 0.871 591 T HN 0.547 nan 8.240 nan 0.000 0.479 592 E N 1.125 121.195 120.200 -0.217 0.000 2.097 592 E HA -0.097 4.255 4.350 0.004 0.000 0.196 592 E C 2.115 178.444 176.600 -0.452 0.000 1.000 592 E CA 1.621 57.895 56.400 -0.209 0.000 0.804 592 E CB -0.406 29.308 29.700 0.022 0.000 0.740 592 E HN 0.615 nan 8.360 nan 0.000 0.454 593 I N 0.266 120.396 120.570 -0.733 0.000 2.296 593 I HA -0.060 4.112 4.170 0.004 0.000 0.242 593 I C 2.622 178.196 176.117 -0.905 0.000 1.087 593 I CA 1.029 61.624 61.300 -1.175 0.000 1.393 593 I CB -0.550 36.576 38.000 -1.456 0.000 1.093 593 I HN 0.103 nan 8.210 nan 0.000 0.421 594 G N 0.663 109.147 108.800 -0.526 0.000 2.421 594 G HA2 -0.084 3.878 3.960 0.004 0.000 0.217 594 G HA3 -0.084 3.878 3.960 0.004 0.000 0.217 594 G C 1.609 176.453 174.900 -0.095 0.000 1.143 594 G CA 0.831 45.814 45.100 -0.196 0.000 0.784 594 G HN 0.211 nan 8.290 nan 0.000 0.541 595 V N 0.571 120.382 119.914 -0.172 0.000 2.326 595 V HA 0.038 4.161 4.120 0.004 0.000 0.238 595 V C 2.815 178.843 176.094 -0.110 0.000 1.038 595 V CA 1.079 63.304 62.300 -0.125 0.000 1.032 595 V CB -0.417 31.305 31.823 -0.167 0.000 0.675 595 V HN 0.112 nan 8.190 nan 0.000 0.467 596 R N 1.003 121.405 120.500 -0.163 0.000 2.055 596 R HA 0.006 4.349 4.340 0.004 0.000 0.228 596 R C 2.046 178.297 176.300 -0.082 0.000 1.143 596 R CA 1.297 57.325 56.100 -0.119 0.000 0.945 596 R CB -1.327 28.892 30.300 -0.134 0.000 0.841 596 R HN 0.476 nan 8.270 nan 0.000 0.429 597 N N 0.396 118.966 118.700 -0.218 0.000 2.188 597 N HA -0.110 4.632 4.740 0.004 0.000 0.184 597 N C 1.904 177.470 175.510 0.093 0.000 1.018 597 N CA 1.197 54.130 53.050 -0.196 0.000 0.858 597 N CB -0.305 37.692 38.487 -0.817 0.000 0.989 597 N HN 0.415 nan 8.380 nan 0.000 0.426 598 Y N -0.831 119.415 120.300 -0.091 0.000 2.347 598 Y HA 0.043 4.596 4.550 0.004 0.000 0.294 598 Y C 1.810 177.764 175.900 0.090 0.000 1.117 598 Y CA 0.246 58.365 58.100 0.032 0.000 1.184 598 Y CB 0.348 38.794 38.460 -0.024 0.000 1.047 598 Y HN 0.060 nan 8.280 nan 0.000 0.546 599 C N -0.761 118.652 119.300 0.188 0.000 3.065 599 C HA 0.158 4.621 4.460 0.004 0.000 0.285 599 C C 0.186 175.221 174.990 0.076 0.000 1.257 599 C CA -0.753 58.340 59.018 0.125 0.000 1.691 599 C CB -0.727 27.062 27.740 0.083 0.000 2.089 599 C HN 0.251 nan 8.230 nan 0.000 0.630 600 D N 1.667 122.103 120.400 0.060 0.000 2.506 600 D HA -0.026 4.616 4.640 0.004 0.000 0.234 600 D C 0.833 177.171 176.300 0.062 0.000 1.143 600 D CA 0.634 54.657 54.000 0.040 0.000 0.871 600 D CB 0.337 41.156 40.800 0.031 0.000 1.190 600 D HN 0.421 nan 8.370 nan 0.000 0.459 601 N N -0.074 118.651 118.700 0.042 0.000 2.223 601 N HA -0.154 4.588 4.740 0.004 0.000 0.185 601 N C 1.193 176.730 175.510 0.045 0.000 1.016 601 N CA 0.819 53.897 53.050 0.047 0.000 0.863 601 N CB 0.090 38.597 38.487 0.034 0.000 0.983 601 N HN 0.296 nan 8.380 nan 0.000 0.429 602 S N 0.026 115.749 115.700 0.039 0.000 2.660 602 S HA 0.253 4.725 4.470 0.004 0.000 0.227 602 S C 0.740 175.364 174.600 0.041 0.000 0.948 602 S CA -0.415 57.806 58.200 0.035 0.000 0.948 602 S CB 0.271 63.491 63.200 0.033 0.000 0.779 602 S HN 0.076 nan 8.310 nan 0.000 0.487 603 R N 0.076 120.615 120.500 0.065 0.000 3.237 603 R HA 0.398 4.740 4.340 0.004 0.000 0.193 603 R C 0.670 177.018 176.300 0.080 0.000 1.551 603 R CA -0.607 55.552 56.100 0.098 0.000 0.855 603 R CB -1.021 29.390 30.300 0.184 0.000 2.062 603 R HN 0.282 nan 8.270 nan 0.000 0.507 604 Y N 1.482 121.901 120.300 0.198 0.000 2.421 604 Y HA -0.053 4.499 4.550 0.004 0.000 0.292 604 Y C 0.752 176.722 175.900 0.117 0.000 1.136 604 Y CA 1.360 59.568 58.100 0.179 0.000 1.255 604 Y CB -0.224 38.398 38.460 0.269 0.000 0.991 604 Y HN 0.568 nan 8.280 nan 0.000 0.552 605 N N 0.813 119.660 118.700 0.246 0.000 2.708 605 N HA -0.211 4.532 4.740 0.004 0.000 0.255 605 N C 0.370 175.968 175.510 0.147 0.000 1.046 605 N CA 0.379 53.523 53.050 0.157 0.000 0.715 605 N CB -1.046 37.503 38.487 0.105 0.000 0.895 605 N HN 0.621 nan 8.380 nan 0.000 0.545 606 I N -2.586 118.076 120.570 0.154 0.000 3.883 606 I HA 0.089 4.261 4.170 0.004 0.000 0.326 606 I C 1.768 177.958 176.117 0.120 0.000 1.283 606 I CA -0.444 60.917 61.300 0.102 0.000 1.161 606 I CB -0.035 37.982 38.000 0.028 0.000 1.012 606 I HN 0.198 nan 8.210 nan 0.000 0.421 607 L N 1.232 122.550 121.223 0.158 0.000 2.013 607 L HA -0.201 4.141 4.340 0.004 0.000 0.212 607 L C 2.742 179.787 176.870 0.291 0.000 1.073 607 L CA 1.876 56.845 54.840 0.215 0.000 0.753 607 L CB -0.492 41.673 42.059 0.176 0.000 0.890 607 L HN 0.379 nan 8.230 nan 0.000 0.432 608 E N -0.477 119.876 120.200 0.255 0.000 2.051 608 E HA -0.283 4.069 4.350 0.004 0.000 0.192 608 E C 2.072 178.686 176.600 0.023 0.000 0.991 608 E CA 1.328 57.824 56.400 0.159 0.000 0.799 608 E CB -0.106 29.647 29.700 0.089 0.000 0.748 608 E HN 0.473 nan 8.360 nan 0.000 0.449 609 E N 0.648 120.857 120.200 0.014 0.000 2.110 609 E HA -0.146 4.206 4.350 0.004 0.000 0.193 609 E C 2.179 178.728 176.600 -0.084 0.000 0.988 609 E CA 0.726 57.093 56.400 -0.054 0.000 0.804 609 E CB 0.258 29.933 29.700 -0.042 0.000 0.745 609 E HN 0.028 nan 8.360 nan 0.000 0.458 610 V N 1.116 121.036 119.914 0.009 0.000 2.270 610 V HA -0.234 3.889 4.120 0.004 0.000 0.245 610 V C 2.455 178.573 176.094 0.041 0.000 1.043 610 V CA 1.806 64.153 62.300 0.078 0.000 1.014 610 V CB -0.708 31.250 31.823 0.225 0.000 0.645 610 V HN 0.375 nan 8.190 nan 0.000 0.447 611 A N -0.855 122.027 122.820 0.104 0.000 2.019 611 A HA -0.200 4.123 4.320 0.004 0.000 0.219 611 A C 2.293 179.799 177.584 -0.129 0.000 1.164 611 A CA 1.584 53.669 52.037 0.079 0.000 0.644 611 A CB -0.382 18.787 19.000 0.281 0.000 0.805 611 A HN 0.491 nan 8.150 nan 0.000 0.449 612 K N -0.147 120.134 120.400 -0.198 0.000 2.002 612 K HA -0.114 4.208 4.320 0.004 0.000 0.209 612 K C 1.806 178.185 176.600 -0.368 0.000 1.048 612 K CA 1.312 57.438 56.287 -0.269 0.000 0.930 612 K CB -0.192 32.165 32.500 -0.239 0.000 0.714 612 K HN 0.260 nan 8.250 nan 0.000 0.438 613 K N 0.538 120.615 120.400 -0.539 0.000 2.209 613 K HA -0.069 4.254 4.320 0.004 0.000 0.204 613 K C 1.895 177.911 176.600 -0.972 0.000 1.048 613 K CA 1.140 56.829 56.287 -0.997 0.000 0.940 613 K CB -0.135 31.311 32.500 -1.757 0.000 0.729 613 K HN 0.259 nan 8.250 nan 0.000 0.451 614 M N 0.298 119.582 119.600 -0.527 0.000 2.595 614 M HA -0.068 4.414 4.480 0.004 0.000 0.248 614 M C -0.250 175.935 176.300 -0.191 0.000 1.119 614 M CA 0.310 55.458 55.300 -0.254 0.000 1.079 614 M CB -0.212 32.364 32.600 -0.040 0.000 1.472 614 M HN 0.042 nan 8.290 nan 0.000 0.501 615 D N 1.503 121.766 120.400 -0.228 0.000 2.708 615 D HA -0.168 4.474 4.640 0.004 0.000 0.236 615 D C -0.760 175.477 176.300 -0.104 0.000 1.146 615 D CA 0.421 54.320 54.000 -0.169 0.000 0.662 615 D CB -0.896 39.816 40.800 -0.147 0.000 1.059 615 D HN 0.308 nan 8.370 nan 0.000 0.428 616 L N -0.006 121.168 121.223 -0.082 0.000 2.452 616 L HA 0.197 4.540 4.340 0.004 0.000 0.267 616 L C 1.075 177.890 176.870 -0.092 0.000 1.188 616 L CA -0.415 54.414 54.840 -0.018 0.000 0.821 616 L CB 0.363 42.481 42.059 0.099 0.000 1.102 616 L HN 0.105 nan 8.230 nan 0.000 0.470 617 D N 2.524 122.901 120.400 -0.038 0.000 2.349 617 D HA 0.067 4.710 4.640 0.004 0.000 0.266 617 D C 0.392 176.588 176.300 -0.173 0.000 1.293 617 D CA 0.403 54.357 54.000 -0.077 0.000 0.926 617 D CB 0.851 41.649 40.800 -0.004 0.000 1.090 617 D HN 0.377 nan 8.370 nan 0.000 0.502 618 M N 2.901 122.259 119.600 -0.403 0.000 2.371 618 M HA 0.153 4.636 4.480 0.004 0.000 0.246 618 M C 1.614 177.684 176.300 -0.383 0.000 1.103 618 M CA -0.149 54.636 55.300 -0.857 0.000 1.010 618 M CB 0.552 32.480 32.600 -1.121 0.000 1.457 618 M HN 0.199 nan 8.290 nan 0.000 0.486 619 R N 1.780 122.182 120.500 -0.164 0.000 2.189 619 R HA -0.018 4.324 4.340 0.004 0.000 0.218 619 R C 0.062 176.388 176.300 0.043 0.000 1.074 619 R CA 0.843 56.909 56.100 -0.056 0.000 0.991 619 R CB -0.023 30.250 30.300 -0.045 0.000 0.883 619 R HN 0.333 nan 8.270 nan 0.000 0.457 620 K N -0.601 119.867 120.400 0.114 0.000 2.482 620 K HA 0.214 4.537 4.320 0.004 0.000 0.251 620 K C 0.369 177.150 176.600 0.302 0.000 0.936 620 K CA -0.431 55.960 56.287 0.172 0.000 0.791 620 K CB 1.890 34.452 32.500 0.104 0.000 1.213 620 K HN -0.156 nan 8.250 nan 0.000 0.428 621 T N -1.508 113.198 114.554 0.254 0.000 2.822 621 T HA -0.239 4.114 4.350 0.004 0.000 0.270 621 T C 1.774 176.507 174.700 0.056 0.000 1.064 621 T CA 1.861 64.040 62.100 0.130 0.000 1.131 621 T CB -0.474 68.413 68.868 0.031 0.000 0.858 621 T HN 0.658 nan 8.240 nan 0.000 0.483 622 S N 1.602 117.351 115.700 0.080 0.000 2.603 622 S HA -0.006 4.466 4.470 0.004 0.000 0.229 622 S C 2.074 176.718 174.600 0.072 0.000 0.972 622 S CA 0.651 58.883 58.200 0.052 0.000 0.935 622 S CB -0.784 62.443 63.200 0.045 0.000 0.769 622 S HN 0.783 nan 8.310 nan 0.000 0.536 623 S N 1.763 117.542 115.700 0.131 0.000 2.489 623 S HA 0.196 4.668 4.470 0.004 0.000 0.228 623 S C 1.019 175.691 174.600 0.120 0.000 0.995 623 S CA 0.324 58.611 58.200 0.144 0.000 0.934 623 S CB -0.981 62.350 63.200 0.218 0.000 0.771 623 S HN 0.664 nan 8.310 nan 0.000 0.522 624 L N 0.745 122.001 121.223 0.056 0.000 3.865 624 L HA -0.169 4.173 4.340 0.004 0.000 0.408 624 L C 1.621 178.490 176.870 -0.003 0.000 1.209 624 L CA 0.700 55.518 54.840 -0.036 0.000 0.940 624 L CB -2.602 39.453 42.059 -0.007 0.000 1.971 624 L HN 0.746 nan 8.230 nan 0.000 0.899 625 W N 0.228 121.543 121.300 0.026 0.000 2.342 625 W HA -0.160 4.503 4.660 0.004 0.000 0.297 625 W C 1.721 178.264 176.519 0.040 0.000 1.213 625 W CA 1.423 58.786 57.345 0.030 0.000 1.251 625 W CB -0.748 28.721 29.460 0.016 0.000 1.136 625 W HN 0.274 nan 8.180 nan 0.000 0.526 626 K N 1.070 121.047 120.400 -0.706 0.000 2.057 626 K HA -0.159 4.164 4.320 0.004 0.000 0.207 626 K C 1.499 177.977 176.600 -0.203 0.000 1.049 626 K CA 2.313 58.239 56.287 -0.603 0.000 0.931 626 K CB -0.441 31.519 32.500 -0.900 0.000 0.714 626 K HN 0.081 nan 8.250 nan 0.000 0.440 627 D N 0.821 121.117 120.400 -0.173 0.000 2.144 627 D HA -0.151 4.491 4.640 0.004 0.000 0.199 627 D C 2.021 178.333 176.300 0.020 0.000 0.984 627 D CA 1.059 55.020 54.000 -0.065 0.000 0.834 627 D CB -0.033 40.731 40.800 -0.059 0.000 0.955 627 D HN 0.212 nan 8.370 nan 0.000 0.465 628 Q N 0.084 119.922 119.800 0.063 0.000 2.016 628 Q HA -0.085 4.257 4.340 0.004 0.000 0.200 628 Q C 2.331 178.437 176.000 0.176 0.000 0.978 628 Q CA 1.336 57.216 55.803 0.129 0.000 0.833 628 Q CB -0.191 28.641 28.738 0.158 0.000 0.895 628 Q HN 0.315 nan 8.270 nan 0.000 0.427 629 A N 0.762 123.703 122.820 0.201 0.000 1.940 629 A HA -0.195 4.127 4.320 0.004 0.000 0.219 629 A C 2.016 179.730 177.584 0.217 0.000 1.176 629 A CA 1.226 53.413 52.037 0.250 0.000 0.631 629 A CB -0.613 18.557 19.000 0.283 0.000 0.814 629 A HN 0.369 nan 8.150 nan 0.000 0.446 630 L N -0.164 121.140 121.223 0.134 0.000 2.056 630 L HA -0.092 4.250 4.340 0.004 0.000 0.207 630 L C 2.365 179.300 176.870 0.107 0.000 1.078 630 L CA 1.861 56.761 54.840 0.100 0.000 0.749 630 L CB -0.489 41.583 42.059 0.022 0.000 0.901 630 L HN 0.144 nan 8.230 nan 0.000 0.433 631 V N -0.110 119.868 119.914 0.107 0.000 2.343 631 V HA -0.225 3.897 4.120 0.004 0.000 0.247 631 V C 2.648 178.827 176.094 0.143 0.000 1.051 631 V CA 1.770 64.135 62.300 0.109 0.000 1.036 631 V CB -0.719 31.168 31.823 0.105 0.000 0.654 631 V HN 0.459 nan 8.190 nan 0.000 0.451 632 E N -0.055 120.272 120.200 0.212 0.000 2.110 632 E HA -0.167 4.185 4.350 0.004 0.000 0.193 632 E C 2.138 178.883 176.600 0.241 0.000 0.988 632 E CA 1.307 57.882 56.400 0.291 0.000 0.804 632 E CB -0.306 29.632 29.700 0.397 0.000 0.745 632 E HN 0.579 nan 8.360 nan 0.000 0.458 633 I N 1.671 122.403 120.570 0.269 0.000 2.252 633 I HA -0.241 3.931 4.170 0.004 0.000 0.245 633 I C 2.123 178.328 176.117 0.146 0.000 1.102 633 I CA 0.830 62.308 61.300 0.297 0.000 1.385 633 I CB -0.217 38.008 38.000 0.376 0.000 1.064 633 I HN 0.051 nan 8.210 nan 0.000 0.414 634 N N 0.654 119.414 118.700 0.099 0.000 2.270 634 N HA -0.073 4.670 4.740 0.004 0.000 0.181 634 N C 2.001 177.511 175.510 0.001 0.000 1.016 634 N CA 1.212 54.282 53.050 0.034 0.000 0.870 634 N CB 0.020 38.523 38.487 0.026 0.000 0.979 634 N HN 0.349 nan 8.380 nan 0.000 0.431 635 I N 1.438 121.998 120.570 -0.018 0.000 2.179 635 I HA -0.257 3.915 4.170 0.004 0.000 0.242 635 I C 2.479 178.484 176.117 -0.186 0.000 1.088 635 I CA 0.925 62.154 61.300 -0.119 0.000 1.357 635 I CB -0.305 37.575 38.000 -0.200 0.000 1.051 635 I HN 0.055 nan 8.210 nan 0.000 0.409 636 A N 0.364 123.036 122.820 -0.247 0.000 1.883 636 A HA -0.182 4.140 4.320 0.004 0.000 0.217 636 A C 2.430 179.995 177.584 -0.032 0.000 1.186 636 A CA 1.968 53.828 52.037 -0.296 0.000 0.624 636 A CB -1.045 17.500 19.000 -0.759 0.000 0.822 636 A HN 0.253 nan 8.150 nan 0.000 0.444 637 V N -0.068 119.854 119.914 0.013 0.000 2.295 637 V HA -0.266 3.856 4.120 0.004 0.000 0.246 637 V C 2.591 178.717 176.094 0.053 0.000 1.049 637 V CA 2.085 64.418 62.300 0.056 0.000 1.024 637 V CB -0.734 31.034 31.823 -0.091 0.000 0.648 637 V HN 0.570 nan 8.190 nan 0.000 0.447 638 L N -1.479 119.742 121.223 -0.003 0.000 2.056 638 L HA -0.192 4.150 4.340 0.004 0.000 0.207 638 L C 2.481 179.403 176.870 0.086 0.000 1.078 638 L CA 1.863 56.712 54.840 0.014 0.000 0.749 638 L CB -0.715 41.343 42.059 -0.003 0.000 0.901 638 L HN 0.409 nan 8.230 nan 0.000 0.433 639 Y N 0.604 120.865 120.300 -0.066 0.000 2.128 639 Y HA -0.298 4.255 4.550 0.004 0.000 0.284 639 Y C 2.755 178.646 175.900 -0.015 0.000 1.154 639 Y CA 1.791 59.840 58.100 -0.085 0.000 1.149 639 Y CB -0.317 38.022 38.460 -0.202 0.000 0.976 639 Y HN 0.066 nan 8.280 nan 0.000 0.505 640 S N 0.053 115.713 115.700 -0.067 0.000 2.368 640 S HA -0.155 4.318 4.470 0.004 0.000 0.225 640 S C 1.785 176.345 174.600 -0.066 0.000 1.030 640 S CA 1.436 59.571 58.200 -0.108 0.000 0.999 640 S CB -0.695 62.558 63.200 0.088 0.000 0.844 640 S HN 0.425 nan 8.310 nan 0.000 0.459 641 F N 1.971 121.855 119.950 -0.109 0.000 2.084 641 F HA -0.103 4.426 4.527 0.004 0.000 0.296 641 F C 2.676 178.412 175.800 -0.106 0.000 1.111 641 F CA 1.195 59.154 58.000 -0.069 0.000 1.224 641 F CB -0.881 38.106 39.000 -0.021 0.000 0.991 641 F HN 0.182 nan 8.300 nan 0.000 0.471 642 Q N -0.479 119.356 119.800 0.058 0.000 2.077 642 Q HA -0.210 4.133 4.340 0.004 0.000 0.206 642 Q C 2.369 178.290 176.000 -0.132 0.000 0.989 642 Q CA 2.146 57.925 55.803 -0.040 0.000 0.853 642 Q CB -0.541 28.175 28.738 -0.036 0.000 0.907 642 Q HN 0.252 nan 8.270 nan 0.000 0.418 643 S N 0.794 116.334 115.700 -0.267 0.000 2.383 643 S HA -0.133 4.339 4.470 0.004 0.000 0.229 643 S C 0.975 175.454 174.600 -0.201 0.000 1.030 643 S CA 1.340 59.353 58.200 -0.313 0.000 1.002 643 S CB -0.124 62.746 63.200 -0.552 0.000 0.829 643 S HN 0.332 nan 8.310 nan 0.000 0.467 644 D N 0.491 120.778 120.400 -0.188 0.000 2.328 644 D HA 0.149 4.791 4.640 0.004 0.000 0.221 644 D C 0.066 176.291 176.300 -0.125 0.000 1.072 644 D CA 0.125 54.032 54.000 -0.156 0.000 0.850 644 D CB 0.026 40.710 40.800 -0.193 0.000 0.922 644 D HN 0.319 nan 8.370 nan 0.000 0.516 645 K N -0.510 119.829 120.400 -0.102 0.000 3.117 645 K HA -0.132 4.190 4.320 0.004 0.000 0.269 645 K C -0.710 175.849 176.600 -0.067 0.000 1.098 645 K CA 0.105 56.347 56.287 -0.076 0.000 0.785 645 K CB -1.786 30.671 32.500 -0.072 0.000 1.242 645 K HN 0.029 nan 8.250 nan 0.000 0.491 646 V N 1.333 121.211 119.914 -0.059 0.000 2.398 646 V HA 0.143 4.265 4.120 0.004 0.000 0.286 646 V C 0.862 177.031 176.094 0.124 0.000 1.026 646 V CA -0.610 61.683 62.300 -0.012 0.000 0.868 646 V CB 1.834 33.552 31.823 -0.175 0.000 0.982 646 V HN 0.214 nan 8.190 nan 0.000 0.443 647 T N 6.546 121.139 114.554 0.064 0.000 2.934 647 T HA 0.439 4.791 4.350 0.004 0.000 0.306 647 T C -0.225 174.559 174.700 0.140 0.000 1.042 647 T CA 0.749 62.816 62.100 -0.055 0.000 1.145 647 T CB 0.190 68.865 68.868 -0.322 0.000 0.982 647 T HN 0.581 nan 8.240 nan 0.000 0.544 648 I N 2.118 122.712 120.570 0.040 0.000 2.984 648 I HA 0.646 4.818 4.170 0.004 0.000 0.303 648 I C -1.682 174.472 176.117 0.060 0.000 1.381 648 I CA -0.972 60.388 61.300 0.101 0.000 0.988 648 I CB 2.004 39.992 38.000 -0.020 0.000 1.307 648 I HN 0.444 nan 8.210 nan 0.000 0.460 649 V N 4.627 124.626 119.914 0.142 0.000 2.638 649 V HA 0.447 4.569 4.120 0.004 0.000 0.306 649 V C -1.164 174.982 176.094 0.086 0.000 1.052 649 V CA -0.307 62.075 62.300 0.136 0.000 0.885 649 V CB 2.191 34.177 31.823 0.273 0.000 0.999 649 V HN 0.888 nan 8.190 nan 0.000 0.424 650 D N 4.076 124.502 120.400 0.043 0.000 2.358 650 D HA 0.149 4.791 4.640 0.004 0.000 0.244 650 D C 1.251 177.541 176.300 -0.016 0.000 1.163 650 D CA 0.264 54.263 54.000 -0.001 0.000 0.945 650 D CB 0.484 41.251 40.800 -0.056 0.000 1.152 650 D HN 0.744 nan 8.370 nan 0.000 0.451 651 H N -0.164 118.843 119.070 -0.106 0.000 2.495 651 H HA -0.093 4.465 4.556 0.004 0.000 0.287 651 H C 0.915 176.145 175.328 -0.163 0.000 1.033 651 H CA 1.019 56.972 56.048 -0.160 0.000 1.307 651 H CB -0.425 29.191 29.762 -0.245 0.000 1.401 651 H HN 0.510 nan 8.280 nan 0.000 0.555 652 H N 0.980 119.871 119.070 -0.299 0.000 2.307 652 H HA -0.073 4.485 4.556 0.004 0.000 0.303 652 H C 2.508 177.820 175.328 -0.027 0.000 1.073 652 H CA 1.528 57.489 56.048 -0.144 0.000 1.338 652 H CB -0.169 29.472 29.762 -0.202 0.000 1.389 652 H HN 0.419 nan 8.280 nan 0.000 0.503 653 S N 0.723 116.481 115.700 0.096 0.000 2.368 653 S HA -0.113 4.360 4.470 0.004 0.000 0.225 653 S C 2.438 177.111 174.600 0.121 0.000 1.030 653 S CA 1.205 59.462 58.200 0.096 0.000 0.999 653 S CB -0.314 62.930 63.200 0.074 0.000 0.844 653 S HN 0.438 nan 8.310 nan 0.000 0.459 654 A N 1.124 124.016 122.820 0.121 0.000 1.883 654 A HA -0.098 4.225 4.320 0.004 0.000 0.217 654 A C 2.553 180.244 177.584 0.178 0.000 1.186 654 A CA 2.580 54.710 52.037 0.154 0.000 0.624 654 A CB -1.769 17.311 19.000 0.134 0.000 0.822 654 A HN 0.828 nan 8.150 nan 0.000 0.444 655 T N -2.213 112.432 114.554 0.151 0.000 2.857 655 T HA -0.113 4.239 4.350 0.004 0.000 0.266 655 T C 1.751 176.595 174.700 0.240 0.000 1.048 655 T CA 1.421 63.635 62.100 0.191 0.000 1.139 655 T CB -0.326 68.618 68.868 0.127 0.000 0.874 655 T HN 0.626 nan 8.240 nan 0.000 0.455 656 E N 1.203 121.513 120.200 0.184 0.000 2.085 656 E HA -0.144 4.208 4.350 0.004 0.000 0.194 656 E C 2.313 179.008 176.600 0.158 0.000 0.994 656 E CA 1.375 57.870 56.400 0.158 0.000 0.801 656 E CB -0.284 29.489 29.700 0.123 0.000 0.743 656 E HN 0.518 nan 8.360 nan 0.000 0.453 657 S N -0.044 115.759 115.700 0.171 0.000 2.382 657 S HA -0.134 4.339 4.470 0.004 0.000 0.228 657 S C 1.465 176.189 174.600 0.206 0.000 1.027 657 S CA 0.995 59.294 58.200 0.166 0.000 0.991 657 S CB -0.411 62.891 63.200 0.170 0.000 0.823 657 S HN 0.400 nan 8.310 nan 0.000 0.469 658 F N 2.364 122.388 119.950 0.123 0.000 2.134 658 F HA -0.113 4.416 4.527 0.004 0.000 0.299 658 F C 1.797 177.698 175.800 0.169 0.000 1.097 658 F CA 1.051 59.142 58.000 0.153 0.000 1.264 658 F CB -0.226 38.845 39.000 0.120 0.000 1.001 658 F HN 0.088 nan 8.300 nan 0.000 0.479 659 I N 0.842 121.471 120.570 0.098 0.000 2.226 659 I HA -0.288 3.885 4.170 0.004 0.000 0.245 659 I C 2.247 178.323 176.117 -0.069 0.000 1.100 659 I CA 1.506 62.804 61.300 -0.003 0.000 1.374 659 I CB -1.333 36.730 38.000 0.105 0.000 1.057 659 I HN 0.217 nan 8.210 nan 0.000 0.413 660 K N -0.541 119.859 120.400 -0.001 0.000 2.026 660 K HA -0.246 4.076 4.320 0.004 0.000 0.208 660 K C 2.183 178.770 176.600 -0.022 0.000 1.048 660 K CA 1.561 57.849 56.287 0.001 0.000 0.929 660 K CB -0.454 32.071 32.500 0.042 0.000 0.713 660 K HN 0.310 nan 8.250 nan 0.000 0.439 661 H N 1.232 120.233 119.070 -0.115 0.000 2.289 661 H HA -0.140 4.418 4.556 0.004 0.000 0.296 661 H C 2.054 177.262 175.328 -0.200 0.000 1.091 661 H CA 2.279 58.243 56.048 -0.139 0.000 1.274 661 H CB -0.140 29.528 29.762 -0.156 0.000 1.364 661 H HN 0.092 nan 8.280 nan 0.000 0.490 662 M N 0.117 119.422 119.600 -0.493 0.000 2.086 662 M HA -0.177 4.306 4.480 0.004 0.000 0.261 662 M C 1.930 178.169 176.300 -0.102 0.000 1.067 662 M CA 2.161 57.208 55.300 -0.423 0.000 1.116 662 M CB -0.086 32.233 32.600 -0.469 0.000 1.348 662 M HN 0.466 nan 8.290 nan 0.000 0.407 663 E N 0.098 120.234 120.200 -0.107 0.000 2.077 663 E HA -0.245 4.107 4.350 0.004 0.000 0.193 663 E C 1.705 178.301 176.600 -0.008 0.000 0.989 663 E CA 1.557 57.931 56.400 -0.043 0.000 0.800 663 E CB -0.362 29.301 29.700 -0.061 0.000 0.746 663 E HN 0.571 nan 8.360 nan 0.000 0.452 664 N N 0.970 119.630 118.700 -0.066 0.000 2.084 664 N HA -0.189 4.553 4.740 0.004 0.000 0.190 664 N C 1.671 177.134 175.510 -0.077 0.000 1.030 664 N CA 1.215 54.232 53.050 -0.055 0.000 0.849 664 N CB 0.054 38.513 38.487 -0.047 0.000 1.012 664 N HN 0.070 nan 8.380 nan 0.000 0.423 665 E N -0.576 119.502 120.200 -0.204 0.000 2.118 665 E HA -0.201 4.152 4.350 0.004 0.000 0.195 665 E C 1.809 178.329 176.600 -0.133 0.000 0.992 665 E CA 0.957 57.220 56.400 -0.229 0.000 0.804 665 E CB -0.425 29.020 29.700 -0.425 0.000 0.741 665 E HN 0.577 nan 8.360 nan 0.000 0.458 666 Y N 0.934 121.164 120.300 -0.116 0.000 2.145 666 Y HA -0.175 4.378 4.550 0.004 0.000 0.286 666 Y C 2.697 178.577 175.900 -0.035 0.000 1.145 666 Y CA 1.544 59.615 58.100 -0.050 0.000 1.148 666 Y CB -0.200 38.237 38.460 -0.038 0.000 0.981 666 Y HN -0.052 nan 8.280 nan 0.000 0.507 667 R N -0.581 119.979 120.500 0.101 0.000 2.080 667 R HA -0.186 4.156 4.340 0.004 0.000 0.236 667 R C 2.514 178.826 176.300 0.021 0.000 1.137 667 R CA 1.949 58.078 56.100 0.048 0.000 0.943 667 R CB -1.053 29.263 30.300 0.026 0.000 0.846 667 R HN 0.594 nan 8.270 nan 0.000 0.431 668 C N -1.544 117.758 119.300 0.004 0.000 2.512 668 C HA 0.304 4.766 4.460 0.004 0.000 0.276 668 C C 2.155 177.136 174.990 -0.014 0.000 1.368 668 C CA -0.045 58.974 59.018 0.002 0.000 1.755 668 C CB -0.202 27.549 27.740 0.017 0.000 2.008 668 C HN 0.367 nan 8.230 nan 0.000 0.511 669 R N -0.076 120.396 120.500 -0.047 0.000 2.453 669 R HA 0.323 4.665 4.340 0.004 0.000 0.233 669 R C 1.595 177.842 176.300 -0.088 0.000 0.895 669 R CA 0.939 56.997 56.100 -0.070 0.000 1.028 669 R CB 0.453 30.686 30.300 -0.112 0.000 1.255 669 R HN 0.647 nan 8.270 nan 0.000 0.571 670 G N -0.214 108.530 108.800 -0.094 0.000 2.175 670 G HA2 -0.153 3.810 3.960 0.004 0.000 0.244 670 G HA3 -0.153 3.810 3.960 0.004 0.000 0.244 670 G C 0.122 174.893 174.900 -0.215 0.000 0.982 670 G CA -0.032 45.020 45.100 -0.080 0.000 0.641 670 G HN 0.792 nan 8.290 nan 0.000 0.527 671 G N -2.310 106.221 108.800 -0.449 0.000 2.316 671 G HA2 0.544 4.507 3.960 0.004 0.000 0.296 671 G HA3 0.544 4.507 3.960 0.004 0.000 0.296 671 G C -0.994 173.540 174.900 -0.610 0.000 1.399 671 G CA 0.356 44.953 45.100 -0.838 0.000 0.833 671 G HN 1.777 nan 8.290 nan 0.000 0.565 672 C N 2.420 121.399 119.300 -0.536 0.000 3.027 672 C HA 0.655 5.117 4.460 0.004 0.000 0.350 672 C C -2.517 172.385 174.990 -0.146 0.000 1.042 672 C CA -1.231 57.647 59.018 -0.234 0.000 1.350 672 C CB 0.717 28.365 27.740 -0.153 0.000 1.809 672 C HN 0.671 nan 8.230 nan 0.000 0.513 673 P HA 0.421 nan 4.420 nan 0.000 0.271 673 P C -0.655 176.546 177.300 -0.165 0.000 1.216 673 P CA 0.544 63.279 63.100 -0.608 0.000 0.771 673 P CB 1.242 32.330 31.700 -1.020 0.000 0.864 674 A N 2.348 125.134 122.820 -0.055 0.000 2.488 674 A HA 0.400 4.722 4.320 0.004 0.000 0.295 674 A C -1.187 176.452 177.584 0.092 0.000 1.045 674 A CA -0.550 51.553 52.037 0.110 0.000 0.703 674 A CB 1.227 20.422 19.000 0.324 0.000 1.271 674 A HN 0.455 nan 8.150 nan 0.000 0.400 675 D N 2.040 122.482 120.400 0.070 0.000 2.443 675 D HA 0.169 4.812 4.640 0.004 0.000 0.221 675 D C 0.723 177.154 176.300 0.218 0.000 1.097 675 D CA -0.453 53.610 54.000 0.105 0.000 0.865 675 D CB 0.450 41.244 40.800 -0.011 0.000 1.034 675 D HN 0.605 nan 8.370 nan 0.000 0.511 676 W N 4.000 125.332 121.300 0.054 0.000 2.358 676 W HA -0.212 4.450 4.660 0.004 0.000 0.303 676 W C 1.680 178.234 176.519 0.058 0.000 1.208 676 W CA 0.913 58.281 57.345 0.039 0.000 1.274 676 W CB 0.093 29.553 29.460 -0.001 0.000 1.138 676 W HN 0.302 nan 8.180 nan 0.000 0.515 677 V N -0.157 120.080 119.914 0.537 0.000 2.453 677 V HA -0.319 3.804 4.120 0.004 0.000 0.252 677 V C 1.462 177.702 176.094 0.243 0.000 1.068 677 V CA 2.111 64.667 62.300 0.428 0.000 1.070 677 V CB -0.829 31.237 31.823 0.406 0.000 0.664 677 V HN 0.325 nan 8.190 nan 0.000 0.461 678 W N -1.827 119.463 121.300 -0.016 0.000 2.735 678 W HA 0.279 4.941 4.660 0.004 0.000 0.264 678 W C 2.148 178.570 176.519 -0.163 0.000 1.233 678 W CA -0.259 57.041 57.345 -0.074 0.000 1.408 678 W CB -0.196 29.236 29.460 -0.045 0.000 1.038 678 W HN 0.048 nan 8.180 nan 0.000 0.603 679 I N 0.240 120.804 120.570 -0.009 0.000 2.252 679 I HA -0.111 4.061 4.170 0.004 0.000 0.245 679 I C 0.655 176.588 176.117 -0.307 0.000 1.102 679 I CA 0.922 62.085 61.300 -0.229 0.000 1.385 679 I CB -1.529 36.269 38.000 -0.337 0.000 1.064 679 I HN -0.409 nan 8.210 nan 0.000 0.414 680 V N 3.827 123.468 119.914 -0.454 0.000 2.485 680 V HA 0.040 4.163 4.120 0.004 0.000 0.287 680 V C -1.887 174.031 176.094 -0.294 0.000 1.022 680 V CA -0.925 61.080 62.300 -0.491 0.000 1.067 680 V CB -0.105 31.160 31.823 -0.930 0.000 0.967 680 V HN 0.135 nan 8.190 nan 0.000 0.479 681 P HA 0.137 nan 4.420 nan 0.000 0.269 681 P C -1.929 175.237 177.300 -0.223 0.000 1.215 681 P CA -1.050 61.922 63.100 -0.213 0.000 0.780 681 P CB 0.118 31.688 31.700 -0.217 0.000 0.898 682 P HA 0.057 nan 4.420 nan 0.000 0.249 682 P C -0.064 177.123 177.300 -0.189 0.000 1.229 682 P CA 0.918 63.901 63.100 -0.196 0.000 0.788 682 P CB 0.070 31.652 31.700 -0.196 0.000 1.072 683 M N -4.357 115.091 119.600 -0.253 0.000 2.619 683 M HA 0.563 5.045 4.480 0.004 0.000 0.297 683 M C -0.261 175.913 176.300 -0.210 0.000 1.229 683 M CA -0.640 54.527 55.300 -0.221 0.000 0.860 683 M CB 2.013 34.463 32.600 -0.250 0.000 1.741 683 M HN -0.368 nan 8.290 nan 0.000 0.462 684 S N 0.601 116.236 115.700 -0.110 0.000 3.581 684 S HA -0.171 4.301 4.470 0.004 0.000 0.354 684 S C 1.091 175.659 174.600 -0.054 0.000 1.059 684 S CA 0.772 58.947 58.200 -0.040 0.000 1.060 684 S CB -1.979 61.264 63.200 0.072 0.000 0.908 684 S HN 1.210 nan 8.310 nan 0.000 0.475 685 G N 2.305 111.050 108.800 -0.092 0.000 2.681 685 G HA2 -0.353 3.609 3.960 0.004 0.000 0.220 685 G HA3 -0.353 3.609 3.960 0.004 0.000 0.220 685 G C 1.462 176.260 174.900 -0.171 0.000 1.210 685 G CA 1.685 46.745 45.100 -0.066 0.000 0.783 685 G HN 1.336 nan 8.290 nan 0.000 0.609 686 S N 0.622 115.974 115.700 -0.579 0.000 2.561 686 S HA 0.074 4.547 4.470 0.004 0.000 0.225 686 S C 2.110 176.688 174.600 -0.036 0.000 0.977 686 S CA 0.824 58.554 58.200 -0.784 0.000 0.926 686 S CB -0.363 62.006 63.200 -1.384 0.000 0.769 686 S HN 0.783 nan 8.310 nan 0.000 0.533 687 I N 0.910 121.493 120.570 0.021 0.000 3.735 687 I HA 0.241 4.413 4.170 0.004 0.000 0.310 687 I C 0.416 176.672 176.117 0.232 0.000 1.270 687 I CA -0.193 61.192 61.300 0.142 0.000 1.207 687 I CB -0.626 37.453 38.000 0.132 0.000 1.013 687 I HN 0.242 nan 8.210 nan 0.000 0.452 688 T N -1.696 112.986 114.554 0.214 0.000 2.895 688 T HA 0.475 4.827 4.350 0.004 0.000 0.283 688 T C -1.591 173.282 174.700 0.289 0.000 1.014 688 T CA -1.933 60.307 62.100 0.233 0.000 1.037 688 T CB 1.754 70.709 68.868 0.144 0.000 1.006 688 T HN -0.080 nan 8.240 nan 0.000 0.468 689 P HA -0.049 nan 4.420 nan 0.000 0.223 689 P C 1.759 179.258 177.300 0.332 0.000 1.151 689 P CA 0.768 64.053 63.100 0.308 0.000 0.787 689 P CB -0.323 31.505 31.700 0.213 0.000 0.788 690 V N -3.711 116.349 119.914 0.243 0.000 2.626 690 V HA -0.182 3.940 4.120 0.004 0.000 0.252 690 V C 2.357 178.522 176.094 0.119 0.000 1.067 690 V CA 1.095 63.501 62.300 0.176 0.000 1.081 690 V CB -2.235 29.615 31.823 0.045 0.000 0.686 690 V HN -0.102 nan 8.190 nan 0.000 0.468 691 F N 1.766 121.679 119.950 -0.062 0.000 2.154 691 F HA -0.201 4.328 4.527 0.003 0.000 0.301 691 F C 2.464 178.384 175.800 0.201 0.000 1.087 691 F CA 2.329 60.290 58.000 -0.064 0.000 1.274 691 F CB -0.240 38.628 39.000 -0.220 0.000 1.009 691 F HN 0.276 nan 8.300 nan 0.000 0.485 692 H N -1.133 118.272 119.070 0.559 0.000 2.539 692 H HA 0.095 4.653 4.556 0.004 0.000 0.267 692 H C 0.317 175.897 175.328 0.419 0.000 0.982 692 H CA 0.201 56.538 56.048 0.482 0.000 1.146 692 H CB -0.111 29.905 29.762 0.423 0.000 1.382 692 H HN 0.251 nan 8.280 nan 0.000 0.577 693 Q N 2.115 122.196 119.800 0.469 0.000 2.331 693 Q HA 0.129 4.471 4.340 0.004 0.000 0.257 693 Q C -0.520 175.723 176.000 0.405 0.000 0.957 693 Q CA -0.331 55.699 55.803 0.377 0.000 0.923 693 Q CB 0.641 29.568 28.738 0.315 0.000 1.212 693 Q HN 0.245 nan 8.270 nan 0.000 0.443 694 E N 3.611 123.996 120.200 0.308 0.000 2.392 694 E HA 0.203 4.555 4.350 0.004 0.000 0.264 694 E C -0.457 176.280 176.600 0.229 0.000 1.024 694 E CA 0.399 56.936 56.400 0.228 0.000 0.903 694 E CB 0.767 30.586 29.700 0.198 0.000 0.963 694 E HN 0.596 nan 8.360 nan 0.000 0.432 695 M N 2.352 122.089 119.600 0.229 0.000 2.550 695 M HA 0.417 4.899 4.480 0.004 0.000 0.292 695 M C -1.135 175.282 176.300 0.195 0.000 1.221 695 M CA -0.683 54.771 55.300 0.257 0.000 0.873 695 M CB 1.856 34.653 32.600 0.327 0.000 1.727 695 M HN 0.245 nan 8.290 nan 0.000 0.459 696 L N 1.655 123.002 121.223 0.207 0.000 2.333 696 L HA 0.518 4.860 4.340 0.004 0.000 0.280 696 L C -0.658 176.261 176.870 0.081 0.000 1.004 696 L CA -0.447 54.508 54.840 0.191 0.000 0.820 696 L CB 1.815 44.062 42.059 0.312 0.000 1.247 696 L HN 0.708 nan 8.230 nan 0.000 0.416 697 N N 2.930 121.676 118.700 0.077 0.000 2.408 697 N HA 0.567 5.310 4.740 0.004 0.000 0.280 697 N C -1.699 173.849 175.510 0.063 0.000 1.002 697 N CA -0.369 52.658 53.050 -0.038 0.000 0.907 697 N CB 1.357 39.849 38.487 0.009 0.000 1.161 697 N HN 0.482 nan 8.380 nan 0.000 0.488 698 Y N -0.055 120.268 120.300 0.038 0.000 2.689 698 Y HA 0.467 5.020 4.550 0.004 0.000 0.333 698 Y C -1.385 174.525 175.900 0.017 0.000 1.208 698 Y CA -1.351 56.768 58.100 0.031 0.000 1.055 698 Y CB 0.793 39.286 38.460 0.054 0.000 1.304 698 Y HN 0.216 nan 8.280 nan 0.000 0.455 699 R N 1.976 122.623 120.500 0.244 0.000 2.265 699 R HA 0.655 4.997 4.340 0.004 0.000 0.328 699 R C -1.380 175.007 176.300 0.144 0.000 0.969 699 R CA -0.611 55.560 56.100 0.118 0.000 0.832 699 R CB 1.315 31.655 30.300 0.067 0.000 1.139 699 R HN 0.623 nan 8.270 nan 0.000 0.457 700 L N 2.012 123.297 121.223 0.104 0.000 2.331 700 L HA 0.537 4.880 4.340 0.004 0.000 0.275 700 L C 0.546 177.438 176.870 0.037 0.000 1.022 700 L CA -0.816 54.076 54.840 0.088 0.000 0.812 700 L CB 2.071 44.186 42.059 0.093 0.000 1.257 700 L HN 0.641 nan 8.230 nan 0.000 0.435 701 T N -0.879 113.702 114.554 0.044 0.000 2.918 701 T HA 0.582 4.934 4.350 0.004 0.000 0.286 701 T C -2.632 172.110 174.700 0.071 0.000 1.026 701 T CA -2.262 59.854 62.100 0.028 0.000 1.031 701 T CB 1.591 70.479 68.868 0.033 0.000 1.046 701 T HN 0.198 nan 8.240 nan 0.000 0.479 702 P HA 0.275 nan 4.420 nan 0.000 0.268 702 P C -0.549 176.667 177.300 -0.140 0.000 1.208 702 P CA -0.148 62.911 63.100 -0.067 0.000 0.777 702 P CB 0.404 32.048 31.700 -0.093 0.000 0.875 703 S N 0.438 116.007 115.700 -0.219 0.000 2.556 703 S HA 0.644 5.117 4.470 0.004 0.000 0.271 703 S C -1.181 173.206 174.600 -0.356 0.000 1.135 703 S CA -0.844 57.226 58.200 -0.217 0.000 0.858 703 S CB 0.731 63.886 63.200 -0.076 0.000 1.114 703 S HN 0.119 nan 8.310 nan 0.000 0.468 704 F N 1.535 121.462 119.950 -0.039 0.000 2.404 704 F HA 0.548 5.077 4.527 0.004 0.000 0.345 704 F C 0.931 176.736 175.800 0.008 0.000 1.110 704 F CA -0.219 57.770 58.000 -0.018 0.000 1.130 704 F CB 1.144 40.108 39.000 -0.060 0.000 1.129 704 F HN 0.489 nan 8.300 nan 0.000 0.500 705 E N 2.279 122.606 120.200 0.211 0.000 2.277 705 E HA 0.143 4.495 4.350 0.004 0.000 0.266 705 E C -1.323 175.373 176.600 0.160 0.000 0.901 705 E CA -1.019 55.467 56.400 0.144 0.000 0.782 705 E CB 2.341 32.090 29.700 0.082 0.000 1.228 705 E HN 0.534 nan 8.360 nan 0.000 0.424 706 Y N 2.257 122.580 120.300 0.038 0.000 2.480 706 Y HA 0.007 4.560 4.550 0.004 0.000 0.338 706 Y C 0.171 176.072 175.900 0.001 0.000 1.220 706 Y CA 0.440 58.551 58.100 0.019 0.000 1.430 706 Y CB 0.606 39.067 38.460 0.002 0.000 1.311 706 Y HN 0.354 nan 8.280 nan 0.000 0.575 707 Q N 5.942 125.244 119.800 -0.830 0.000 2.421 707 Q HA 0.590 4.932 4.340 0.004 0.000 0.280 707 Q C -3.015 172.434 176.000 -0.918 0.000 1.085 707 Q CA -2.580 52.863 55.803 -0.600 0.000 0.807 707 Q CB 2.302 30.851 28.738 -0.316 0.000 1.405 707 Q HN 0.356 nan 8.270 nan 0.000 0.419 708 P HA 0.018 nan 4.420 nan 0.000 0.272 708 P C -0.712 176.258 177.300 -0.550 0.000 1.223 708 P CA -0.021 62.851 63.100 -0.379 0.000 0.784 708 P CB 0.467 32.045 31.700 -0.204 0.000 0.923 709 D N 3.502 123.516 120.400 -0.644 0.000 2.488 709 D HA -0.010 4.632 4.640 0.004 0.000 0.238 709 D C -1.090 174.520 176.300 -1.150 0.000 1.138 709 D CA -0.809 52.541 54.000 -1.083 0.000 0.873 709 D CB 0.262 40.041 40.800 -1.701 0.000 1.183 709 D HN 0.294 nan 8.370 nan 0.000 0.458 710 P HA -0.111 nan 4.420 nan 0.000 0.221 710 P C 1.378 178.120 177.300 -0.931 0.000 1.150 710 P CA 0.933 63.402 63.100 -1.051 0.000 0.800 710 P CB -0.131 30.661 31.700 -1.513 0.000 0.787 711 W N 0.168 121.003 121.300 -0.775 0.000 2.525 711 W HA 0.069 4.731 4.660 0.004 0.000 0.259 711 W C 1.304 177.828 176.519 0.009 0.000 1.253 711 W CA 0.303 57.508 57.345 -0.234 0.000 1.262 711 W CB -2.099 27.403 29.460 0.071 0.000 1.122 711 W HN -0.170 nan 8.180 nan 0.000 0.607 712 N N 0.444 118.965 118.700 -0.299 0.000 2.409 712 N HA -0.072 4.670 4.740 0.004 0.000 0.179 712 N C 1.637 177.119 175.510 -0.046 0.000 1.032 712 N CA 2.237 55.225 53.050 -0.104 0.000 0.898 712 N CB -0.344 38.008 38.487 -0.225 0.000 0.971 712 N HN 0.507 nan 8.380 nan 0.000 0.441 713 T N -3.897 110.595 114.554 -0.104 0.000 2.955 713 T HA 0.062 4.414 4.350 0.004 0.000 0.251 713 T C 0.622 175.315 174.700 -0.011 0.000 1.002 713 T CA -0.228 61.834 62.100 -0.064 0.000 0.970 713 T CB -0.230 68.566 68.868 -0.121 0.000 1.091 713 T HN 0.048 nan 8.240 nan 0.000 0.495 714 H N 1.846 120.856 119.070 -0.102 0.000 3.070 714 H HA 0.379 4.937 4.556 0.004 0.000 0.313 714 H C -0.406 174.875 175.328 -0.079 0.000 0.997 714 H CA -0.129 55.842 56.048 -0.128 0.000 1.438 714 H CB 0.338 29.991 29.762 -0.183 0.000 1.455 714 H HN 0.054 nan 8.280 nan 0.000 0.575 715 V N 7.500 127.018 119.914 -0.660 0.000 2.387 715 V HA -0.049 4.073 4.120 0.004 0.000 0.260 715 V C -0.167 175.464 176.094 -0.773 0.000 1.054 715 V CA -0.191 61.824 62.300 -0.475 0.000 0.967 715 V CB -0.538 31.108 31.823 -0.295 0.000 1.036 715 V HN 0.744 nan 8.190 nan 0.000 0.481 716 W N 5.860 127.015 121.300 -0.241 0.000 2.303 716 W HA 0.277 4.939 4.660 0.004 0.000 0.318 716 W C 1.409 177.905 176.519 -0.040 0.000 1.362 716 W CA -0.393 56.932 57.345 -0.033 0.000 1.234 716 W CB 0.635 30.150 29.460 0.093 0.000 1.248 716 W HN 0.519 nan 8.180 nan 0.000 0.546 717 K N 2.812 123.325 120.400 0.188 0.000 2.166 717 K HA 0.327 4.650 4.320 0.004 0.000 0.201 717 K C 1.013 177.699 176.600 0.143 0.000 1.052 717 K CA 0.799 57.150 56.287 0.107 0.000 0.969 717 K CB 0.078 32.602 32.500 0.040 0.000 0.761 717 K HN 0.720 nan 8.250 nan 0.000 0.459 718 G N 0.000 108.931 108.800 0.218 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.196 45.100 0.159 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925