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 3jt4_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP 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 0.000 175.997 176.300 -0.506 0.000 0.893 299 R CA 0.000 55.867 56.100 -0.388 0.000 0.921 299 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 300 F N 2.521 122.532 119.950 0.102 0.000 2.495 300 F HA 0.561 5.090 4.527 0.004 0.000 0.327 300 F C -0.113 175.750 175.800 0.104 0.000 1.103 300 F CA -0.812 57.263 58.000 0.124 0.000 0.949 300 F CB 1.669 40.709 39.000 0.066 0.000 1.142 300 F HN 0.044 nan 8.300 nan 0.000 0.457 301 L N 3.490 124.884 121.223 0.286 0.000 2.346 301 L HA 0.534 4.876 4.340 0.004 0.000 0.276 301 L C -0.599 176.366 176.870 0.159 0.000 1.006 301 L CA -0.898 54.010 54.840 0.113 0.000 0.817 301 L CB 2.102 44.095 42.059 -0.110 0.000 1.272 301 L HN 0.589 nan 8.230 nan 0.000 0.421 302 K N 2.624 123.085 120.400 0.101 0.000 2.164 302 K HA 0.652 4.975 4.320 0.004 0.000 0.258 302 K C -0.932 175.701 176.600 0.055 0.000 0.951 302 K CA -0.718 55.613 56.287 0.072 0.000 0.844 302 K CB 2.619 35.135 32.500 0.026 0.000 1.099 302 K HN 0.404 nan 8.250 nan 0.000 0.435 303 V N -0.709 119.215 119.914 0.017 0.000 2.604 303 V HA 0.555 4.678 4.120 0.004 0.000 0.305 303 V C -0.765 175.282 176.094 -0.078 0.000 1.043 303 V CA -0.939 61.364 62.300 0.004 0.000 0.888 303 V CB 1.609 33.454 31.823 0.037 0.000 0.995 303 V HN 0.756 nan 8.190 nan 0.000 0.429 304 K N 3.440 123.800 120.400 -0.066 0.000 2.207 304 K HA 0.436 4.758 4.320 0.004 0.000 0.255 304 K C -0.648 175.869 176.600 -0.138 0.000 0.941 304 K CA -0.692 55.469 56.287 -0.210 0.000 0.825 304 K CB 1.599 33.824 32.500 -0.457 0.000 1.119 304 K HN 0.910 nan 8.250 nan 0.000 0.430 305 N N 3.925 122.537 118.700 -0.146 0.000 2.414 305 N HA 0.067 4.809 4.740 0.004 0.000 0.256 305 N C -0.251 175.221 175.510 -0.063 0.000 1.029 305 N CA -0.220 52.834 53.050 0.006 0.000 0.948 305 N CB 0.463 38.972 38.487 0.036 0.000 1.102 305 N HN 0.670 nan 8.380 nan 0.000 0.496 306 W N 2.039 123.417 121.300 0.130 0.000 2.937 306 W HA 0.120 4.782 4.660 0.003 0.000 0.245 306 W C 2.036 178.613 176.519 0.097 0.000 1.306 306 W CA -0.150 57.268 57.345 0.121 0.000 1.470 306 W CB 0.385 29.942 29.460 0.161 0.000 1.132 306 W HN 0.650 nan 8.180 nan 0.000 0.675 307 E N -0.274 120.061 120.200 0.225 0.000 2.127 307 E HA -0.112 4.240 4.350 0.004 0.000 0.191 307 E C 1.926 178.539 176.600 0.021 0.000 0.964 307 E CA 1.697 58.127 56.400 0.050 0.000 0.832 307 E CB 0.119 29.765 29.700 -0.091 0.000 0.790 307 E HN 0.229 nan 8.360 nan 0.000 0.465 308 T N -2.618 111.944 114.554 0.013 0.000 3.014 308 T HA 0.088 4.441 4.350 0.004 0.000 0.250 308 T C 0.353 175.021 174.700 -0.054 0.000 1.060 308 T CA 0.493 62.582 62.100 -0.017 0.000 1.040 308 T CB 0.240 69.100 68.868 -0.013 0.000 0.971 308 T HN 0.003 nan 8.240 nan 0.000 0.497 309 D N 0.220 120.561 120.400 -0.098 0.000 3.046 309 D HA -0.123 4.520 4.640 0.004 0.000 0.210 309 D C -0.151 176.053 176.300 -0.160 0.000 1.124 309 D CA 0.536 54.433 54.000 -0.173 0.000 0.986 309 D CB -2.116 38.601 40.800 -0.138 0.000 1.118 309 D HN 0.464 nan 8.370 nan 0.000 0.416 310 V N 0.795 120.636 119.914 -0.122 0.000 2.540 310 V HA 0.109 4.232 4.120 0.004 0.000 0.297 310 V C 0.962 176.963 176.094 -0.155 0.000 1.024 310 V CA 0.067 62.297 62.300 -0.117 0.000 1.105 310 V CB 1.382 33.151 31.823 -0.089 0.000 0.938 310 V HN -0.017 nan 8.190 nan 0.000 0.482 311 V N 7.147 126.971 119.914 -0.150 0.000 2.448 311 V HA 0.483 4.606 4.120 0.004 0.000 0.295 311 V C -0.070 175.932 176.094 -0.153 0.000 1.025 311 V CA -0.495 61.711 62.300 -0.157 0.000 0.859 311 V CB 1.535 33.275 31.823 -0.139 0.000 0.988 311 V HN 0.626 nan 8.190 nan 0.000 0.431 312 L N 3.583 124.678 121.223 -0.212 0.000 2.334 312 L HA 0.701 5.044 4.340 0.004 0.000 0.272 312 L C 0.153 176.982 176.870 -0.068 0.000 1.020 312 L CA -0.331 54.355 54.840 -0.257 0.000 0.812 312 L CB 2.170 43.764 42.059 -0.775 0.000 1.264 312 L HN 0.554 nan 8.230 nan 0.000 0.439 313 T N 0.037 114.666 114.554 0.124 0.000 2.792 313 T HA 0.212 4.565 4.350 0.004 0.000 0.280 313 T C -0.864 174.095 174.700 0.433 0.000 0.990 313 T CA -0.513 61.729 62.100 0.236 0.000 0.960 313 T CB 1.408 70.349 68.868 0.122 0.000 0.939 313 T HN 0.450 nan 8.240 nan 0.000 0.439 314 D N 2.211 122.879 120.400 0.446 0.000 2.274 314 D HA 0.244 4.886 4.640 0.004 0.000 0.239 314 D C 0.773 177.270 176.300 0.327 0.000 1.104 314 D CA -0.311 53.904 54.000 0.359 0.000 0.840 314 D CB 1.593 42.629 40.800 0.394 0.000 1.100 314 D HN 0.650 nan 8.370 nan 0.000 0.477 315 T N 0.963 115.584 114.554 0.112 0.000 2.959 315 T HA -0.033 4.320 4.350 0.004 0.000 0.254 315 T C 1.858 176.358 174.700 -0.334 0.000 1.003 315 T CA -0.246 61.786 62.100 -0.112 0.000 0.950 315 T CB 0.068 68.921 68.868 -0.024 0.000 1.090 315 T HN 0.247 nan 8.240 nan 0.000 0.503 316 L N 3.245 124.353 121.223 -0.192 0.000 2.127 316 L HA -0.112 4.230 4.340 0.004 0.000 0.211 316 L C 2.587 179.230 176.870 -0.378 0.000 1.089 316 L CA 1.926 56.651 54.840 -0.192 0.000 0.757 316 L CB -0.886 41.147 42.059 -0.045 0.000 0.899 316 L HN 0.593 nan 8.230 nan 0.000 0.434 317 H N -1.339 117.368 119.070 -0.605 0.000 2.518 317 H HA -0.153 4.406 4.556 0.005 0.000 0.292 317 H C 1.888 176.908 175.328 -0.512 0.000 1.068 317 H CA 1.420 56.808 56.048 -1.101 0.000 1.275 317 H CB -0.698 28.491 29.762 -0.955 0.000 1.375 317 H HN 0.444 nan 8.280 nan 0.000 0.563 318 L N 0.441 121.171 121.223 -0.822 0.000 2.362 318 L HA -0.073 4.269 4.340 0.004 0.000 0.219 318 L C 1.814 178.529 176.870 -0.257 0.000 1.134 318 L CA 0.773 55.325 54.840 -0.481 0.000 0.807 318 L CB -0.123 41.645 42.059 -0.486 0.000 0.927 318 L HN 0.086 nan 8.230 nan 0.000 0.447 319 K N -0.468 119.796 120.400 -0.226 0.000 2.404 319 K HA 0.137 4.460 4.320 0.004 0.000 0.194 319 K C 0.758 177.329 176.600 -0.048 0.000 1.023 319 K CA 0.085 56.308 56.287 -0.107 0.000 1.094 319 K CB 0.356 32.812 32.500 -0.073 0.000 0.841 319 K HN 0.045 nan 8.250 nan 0.000 0.523 320 S N 1.319 116.977 115.700 -0.070 0.000 2.523 320 S HA 0.123 4.596 4.470 0.004 0.000 0.275 320 S C 1.175 175.781 174.600 0.010 0.000 1.281 320 S CA -0.053 58.158 58.200 0.018 0.000 1.050 320 S CB 0.735 63.961 63.200 0.044 0.000 0.937 320 S HN 0.437 nan 8.310 nan 0.000 0.492 321 T N 3.595 118.167 114.554 0.030 0.000 3.056 321 T HA 0.307 4.660 4.350 0.004 0.000 0.243 321 T C 0.901 175.617 174.700 0.027 0.000 0.995 321 T CA -0.237 61.875 62.100 0.020 0.000 1.091 321 T CB -0.552 68.327 68.868 0.019 0.000 0.990 321 T HN 0.502 nan 8.240 nan 0.000 0.464 322 L N 2.058 123.302 121.223 0.034 0.000 2.483 322 L HA 0.277 4.620 4.340 0.004 0.000 0.277 322 L C 0.391 177.285 176.870 0.040 0.000 1.248 322 L CA -0.081 54.778 54.840 0.031 0.000 0.825 322 L CB 0.154 42.229 42.059 0.026 0.000 1.096 322 L HN 0.398 nan 8.230 nan 0.000 0.512 323 E N -0.846 119.374 120.200 0.033 0.000 2.227 323 E HA 0.246 4.598 4.350 0.004 0.000 0.268 323 E C 0.200 176.825 176.600 0.042 0.000 0.990 323 E CA -0.208 56.214 56.400 0.037 0.000 0.856 323 E CB 1.399 31.116 29.700 0.029 0.000 1.159 323 E HN 0.696 nan 8.360 nan 0.000 0.401 324 T N -2.270 112.312 114.554 0.046 0.000 3.015 324 T HA 0.289 4.642 4.350 0.004 0.000 0.250 324 T C 1.399 176.126 174.700 0.045 0.000 1.057 324 T CA 0.419 62.548 62.100 0.049 0.000 1.066 324 T CB 0.290 69.194 68.868 0.060 0.000 0.959 324 T HN 0.783 nan 8.240 nan 0.000 0.488 325 G N 0.617 109.442 108.800 0.041 0.000 2.279 325 G HA2 -0.245 3.718 3.960 0.004 0.000 0.223 325 G HA3 -0.245 3.718 3.960 0.004 0.000 0.223 325 G C 0.361 175.285 174.900 0.041 0.000 1.015 325 G CA -0.223 44.902 45.100 0.041 0.000 0.621 325 G HN 0.756 nan 8.290 nan 0.000 0.506 326 C N 2.009 121.333 119.300 0.041 0.000 2.595 326 C HA 0.768 5.231 4.460 0.004 0.000 0.384 326 C C 1.155 176.164 174.990 0.033 0.000 1.289 326 C CA 0.756 59.796 59.018 0.036 0.000 2.372 326 C CB 0.683 28.442 27.740 0.033 0.000 2.593 326 C HN 1.055 nan 8.230 nan 0.000 0.639 327 T N -1.310 113.263 114.554 0.032 0.000 2.804 327 T HA 0.381 4.733 4.350 0.004 0.000 0.290 327 T C 0.318 175.009 174.700 -0.015 0.000 1.099 327 T CA -0.514 61.602 62.100 0.028 0.000 1.011 327 T CB 1.015 69.926 68.868 0.072 0.000 1.291 327 T HN 0.517 nan 8.240 nan 0.000 0.523 328 E N -0.525 119.626 120.200 -0.081 0.000 2.333 328 E HA -0.006 4.347 4.350 0.004 0.000 0.198 328 E C 1.138 177.561 176.600 -0.296 0.000 1.007 328 E CA 1.299 57.568 56.400 -0.219 0.000 0.845 328 E CB -0.261 29.238 29.700 -0.336 0.000 0.766 328 E HN 0.753 nan 8.360 nan 0.000 0.507 329 H N -1.607 117.466 119.070 0.004 0.000 2.750 329 H HA 0.405 4.964 4.556 0.004 0.000 0.263 329 H C -0.091 175.240 175.328 0.003 0.000 0.964 329 H CA -0.086 55.964 56.048 0.003 0.000 1.205 329 H CB 1.299 31.063 29.762 0.004 0.000 1.454 329 H HN -0.009 nan 8.280 nan 0.000 0.503 330 I N 0.329 120.960 120.570 0.102 0.000 2.656 330 I HA 0.261 4.434 4.170 0.004 0.000 0.292 330 I C -1.359 174.781 176.117 0.038 0.000 1.144 330 I CA -0.994 60.344 61.300 0.064 0.000 1.038 330 I CB 1.685 39.723 38.000 0.064 0.000 1.244 330 I HN 0.105 nan 8.210 nan 0.000 0.420 331 C N 7.911 127.227 119.300 0.027 0.000 2.295 331 C HA 0.522 4.985 4.460 0.004 0.000 0.331 331 C C 0.811 175.820 174.990 0.031 0.000 1.280 331 C CA -0.570 58.461 59.018 0.023 0.000 1.746 331 C CB 0.585 28.329 27.740 0.007 0.000 2.328 331 C HN 0.811 nan 8.230 nan 0.000 0.521 332 M N 4.865 124.489 119.600 0.040 0.000 2.560 332 M HA 0.184 4.666 4.480 0.004 0.000 0.297 332 M C 1.812 178.150 176.300 0.063 0.000 1.201 332 M CA 0.130 55.459 55.300 0.049 0.000 0.973 332 M CB -0.340 32.290 32.600 0.049 0.000 1.401 332 M HN 1.014 nan 8.290 nan 0.000 0.497 333 G N 1.465 110.301 108.800 0.060 0.000 2.485 333 G HA2 -0.223 3.740 3.960 0.004 0.000 0.221 333 G HA3 -0.223 3.740 3.960 0.004 0.000 0.221 333 G C 1.429 176.402 174.900 0.123 0.000 1.115 333 G CA 1.538 46.687 45.100 0.083 0.000 0.751 333 G HN 0.592 nan 8.290 nan 0.000 0.567 334 S N -0.422 115.344 115.700 0.110 0.000 2.557 334 S HA 0.369 4.841 4.470 0.004 0.000 0.223 334 S C 0.617 175.302 174.600 0.141 0.000 0.969 334 S CA -0.642 57.642 58.200 0.141 0.000 0.927 334 S CB 0.202 63.466 63.200 0.106 0.000 0.806 334 S HN 0.025 nan 8.310 nan 0.000 0.489 335 I N 2.392 123.034 120.570 0.119 0.000 2.496 335 I HA 0.234 4.407 4.170 0.004 0.000 0.285 335 I C 1.409 177.612 176.117 0.142 0.000 1.080 335 I CA -0.135 61.229 61.300 0.107 0.000 1.404 335 I CB 0.486 38.532 38.000 0.077 0.000 1.403 335 I HN 0.296 nan 8.210 nan 0.000 0.539 336 M N 6.766 126.452 119.600 0.143 0.000 2.156 336 M HA 0.022 4.505 4.480 0.004 0.000 0.264 336 M C 0.259 176.619 176.300 0.100 0.000 1.067 336 M CA 1.925 57.336 55.300 0.184 0.000 1.131 336 M CB 0.211 32.904 32.600 0.155 0.000 1.368 336 M HN 0.461 nan 8.290 nan 0.000 0.416 337 L N 1.251 122.499 121.223 0.042 0.000 2.433 337 L HA 0.467 4.810 4.340 0.004 0.000 0.256 337 L C -2.279 174.624 176.870 0.054 0.000 1.063 337 L CA -1.748 53.109 54.840 0.027 0.000 0.922 337 L CB 0.066 42.081 42.059 -0.074 0.000 1.238 337 L HN 0.098 nan 8.230 nan 0.000 0.466 349 R N 3.098 123.580 120.500 -0.031 0.000 2.532 349 R HA 0.711 5.054 4.340 0.004 0.000 0.295 349 R C 0.109 176.387 176.300 -0.037 0.000 0.968 349 R CA -0.439 55.638 56.100 -0.038 0.000 0.916 349 R CB 2.035 32.308 30.300 -0.045 0.000 1.124 349 R HN 0.716 nan 8.270 nan 0.000 0.463 350 T N 2.437 116.962 114.554 -0.049 0.000 2.860 350 T HA 0.045 4.397 4.350 0.004 0.000 0.299 350 T C 1.339 175.994 174.700 -0.076 0.000 1.045 350 T CA -0.354 61.716 62.100 -0.049 0.000 1.071 350 T CB 0.844 69.679 68.868 -0.054 0.000 0.985 350 T HN 0.435 nan 8.240 nan 0.000 0.537 351 K N 1.121 121.499 120.400 -0.036 0.000 2.074 351 K HA -0.227 4.096 4.320 0.004 0.000 0.209 351 K C 1.973 178.417 176.600 -0.260 0.000 1.048 351 K CA 1.964 58.242 56.287 -0.014 0.000 0.926 351 K CB -0.232 32.333 32.500 0.108 0.000 0.713 351 K HN 0.697 nan 8.250 nan 0.000 0.444 352 D N 1.397 121.641 120.400 -0.260 0.000 2.116 352 D HA -0.210 4.433 4.640 0.004 0.000 0.193 352 D C 2.024 177.878 176.300 -0.742 0.000 0.998 352 D CA 1.803 55.510 54.000 -0.489 0.000 0.836 352 D CB 0.060 40.772 40.800 -0.147 0.000 0.951 352 D HN 0.374 nan 8.370 nan 0.000 0.449 353 Q N -0.724 118.832 119.800 -0.406 0.000 2.331 353 Q HA -0.028 4.315 4.340 0.004 0.000 0.203 353 Q C 2.206 178.020 176.000 -0.310 0.000 0.944 353 Q CA 0.359 55.980 55.803 -0.304 0.000 0.892 353 Q CB -0.213 28.432 28.738 -0.154 0.000 0.983 353 Q HN 0.323 nan 8.270 nan 0.000 0.482 354 L N 1.603 122.635 121.223 -0.317 0.000 2.072 354 L HA -0.068 4.274 4.340 0.004 0.000 0.205 354 L C 2.090 178.898 176.870 -0.103 0.000 1.079 354 L CA 1.447 56.200 54.840 -0.144 0.000 0.752 354 L CB -0.566 41.479 42.059 -0.023 0.000 0.906 354 L HN 0.279 nan 8.230 nan 0.000 0.436 355 F N -0.289 119.662 119.950 0.001 0.000 2.134 355 F HA 0.059 4.588 4.527 0.004 0.000 0.299 355 F C -0.438 175.354 175.800 -0.013 0.000 1.097 355 F CA 0.382 58.363 58.000 -0.033 0.000 1.264 355 F CB -3.253 35.721 39.000 -0.045 0.000 1.001 355 F HN 0.141 nan 8.300 nan 0.000 0.479 356 P HA -0.131 nan 4.420 nan 0.000 0.217 356 P C 1.908 179.266 177.300 0.096 0.000 1.150 356 P CA 1.507 64.686 63.100 0.131 0.000 0.832 356 P CB -0.181 31.555 31.700 0.061 0.000 0.787 357 L N -0.552 120.705 121.223 0.057 0.000 2.093 357 L HA -0.118 4.225 4.340 0.004 0.000 0.208 357 L C 2.813 179.783 176.870 0.168 0.000 1.085 357 L CA 1.518 56.414 54.840 0.094 0.000 0.755 357 L CB -1.312 40.780 42.059 0.055 0.000 0.904 357 L HN -0.063 nan 8.230 nan 0.000 0.435 358 A N 0.399 123.304 122.820 0.140 0.000 1.858 358 A HA -0.268 4.055 4.320 0.004 0.000 0.216 358 A C 2.419 180.108 177.584 0.174 0.000 1.190 358 A CA 2.105 54.219 52.037 0.128 0.000 0.617 358 A CB -0.509 18.374 19.000 -0.194 0.000 0.827 358 A HN 0.328 nan 8.150 nan 0.000 0.443 359 K N 0.290 120.766 120.400 0.126 0.000 2.032 359 K HA -0.245 4.077 4.320 0.004 0.000 0.209 359 K C 2.071 178.773 176.600 0.168 0.000 1.048 359 K CA 1.908 58.270 56.287 0.126 0.000 0.927 359 K CB -0.269 32.294 32.500 0.105 0.000 0.712 359 K HN 0.768 nan 8.250 nan 0.000 0.441 360 E N -0.302 120.002 120.200 0.173 0.000 2.110 360 E HA -0.221 4.132 4.350 0.004 0.000 0.193 360 E C 2.021 178.743 176.600 0.203 0.000 0.988 360 E CA 1.016 57.519 56.400 0.170 0.000 0.804 360 E CB -0.588 29.195 29.700 0.138 0.000 0.745 360 E HN 0.350 nan 8.360 nan 0.000 0.458 361 F N 2.057 122.082 119.950 0.124 0.000 2.102 361 F HA -0.055 4.475 4.527 0.004 0.000 0.298 361 F C 1.944 177.840 175.800 0.160 0.000 1.105 361 F CA 1.349 59.436 58.000 0.144 0.000 1.239 361 F CB -0.134 38.960 39.000 0.157 0.000 0.991 361 F HN -0.068 nan 8.300 nan 0.000 0.474 362 L N -0.176 121.060 121.223 0.021 0.000 2.156 362 L HA -0.164 4.178 4.340 0.004 0.000 0.208 362 L C 2.064 178.961 176.870 0.045 0.000 1.095 362 L CA 1.052 55.898 54.840 0.010 0.000 0.770 362 L CB -0.799 41.388 42.059 0.213 0.000 0.914 362 L HN 0.048 nan 8.230 nan 0.000 0.439 363 D N -0.062 120.414 120.400 0.127 0.000 2.117 363 D HA -0.196 4.446 4.640 0.004 0.000 0.197 363 D C 2.281 178.627 176.300 0.076 0.000 0.987 363 D CA 1.162 55.290 54.000 0.213 0.000 0.829 363 D CB -0.082 40.940 40.800 0.370 0.000 0.961 363 D HN 0.384 nan 8.370 nan 0.000 0.460 364 Q N -0.795 118.976 119.800 -0.048 0.000 2.046 364 Q HA -0.167 4.175 4.340 0.004 0.000 0.200 364 Q C 2.051 177.837 176.000 -0.357 0.000 0.975 364 Q CA 1.011 56.742 55.803 -0.120 0.000 0.836 364 Q CB -0.266 28.453 28.738 -0.032 0.000 0.896 364 Q HN 0.357 nan 8.270 nan 0.000 0.428 365 Y N 0.187 119.999 120.300 -0.812 0.000 2.070 365 Y HA -0.339 4.214 4.550 0.004 0.000 0.280 365 Y C 1.812 177.230 175.900 -0.804 0.000 1.148 365 Y CA 1.759 59.118 58.100 -1.235 0.000 1.125 365 Y CB -0.575 37.112 38.460 -1.288 0.000 0.975 365 Y HN 0.105 nan 8.280 nan 0.000 0.492 366 Y N -0.097 119.797 120.300 -0.678 0.000 2.224 366 Y HA -0.241 4.312 4.550 0.004 0.000 0.289 366 Y C 2.807 178.463 175.900 -0.406 0.000 1.146 366 Y CA 1.791 59.498 58.100 -0.656 0.000 1.182 366 Y CB -0.638 37.297 38.460 -0.874 0.000 0.983 366 Y HN 0.115 nan 8.280 nan 0.000 0.524 367 S N -0.563 115.062 115.700 -0.125 0.000 2.368 367 S HA -0.243 4.230 4.470 0.004 0.000 0.225 367 S C 2.287 176.783 174.600 -0.173 0.000 1.030 367 S CA 1.449 59.599 58.200 -0.083 0.000 0.999 367 S CB -0.721 62.410 63.200 -0.114 0.000 0.844 367 S HN 0.656 nan 8.310 nan 0.000 0.459 368 S N 2.504 118.038 115.700 -0.276 0.000 2.400 368 S HA -0.105 4.368 4.470 0.004 0.000 0.232 368 S C 1.645 176.095 174.600 -0.250 0.000 1.025 368 S CA 1.277 59.351 58.200 -0.209 0.000 0.993 368 S CB -0.855 62.237 63.200 -0.180 0.000 0.808 368 S HN 0.730 nan 8.310 nan 0.000 0.478 369 I N -2.409 117.901 120.570 -0.434 0.000 3.861 369 I HA 0.386 4.559 4.170 0.004 0.000 0.329 369 I C 0.033 176.035 176.117 -0.191 0.000 1.321 369 I CA -0.545 60.545 61.300 -0.351 0.000 1.126 369 I CB -0.464 37.205 38.000 -0.551 0.000 1.018 369 I HN 0.014 nan 8.210 nan 0.000 0.407 370 K N 1.573 121.893 120.400 -0.134 0.000 3.071 370 K HA -0.159 4.163 4.320 0.004 0.000 0.265 370 K C -0.072 176.525 176.600 -0.005 0.000 1.060 370 K CA 0.375 56.633 56.287 -0.048 0.000 0.767 370 K CB -1.288 31.191 32.500 -0.036 0.000 1.241 370 K HN 0.482 nan 8.250 nan 0.000 0.486 371 R N 0.220 120.726 120.500 0.010 0.000 2.662 371 R HA 0.160 4.503 4.340 0.004 0.000 0.396 371 R C -0.132 176.268 176.300 0.167 0.000 1.096 371 R CA -0.412 55.748 56.100 0.100 0.000 1.081 371 R CB -0.113 30.277 30.300 0.149 0.000 1.382 371 R HN 0.194 nan 8.270 nan 0.000 0.580 372 F N 1.463 121.419 119.950 0.011 0.000 2.578 372 F HA 0.244 4.774 4.527 0.005 0.000 0.381 372 F C 1.400 177.296 175.800 0.160 0.000 1.069 372 F CA 1.596 59.636 58.000 0.067 0.000 1.231 372 F CB 0.655 39.661 39.000 0.010 0.000 1.086 372 F HN 0.555 nan 8.300 nan 0.000 0.564 373 G N 3.314 112.027 108.800 -0.145 0.000 2.148 373 G HA2 -0.286 3.677 3.960 0.004 0.000 0.254 373 G HA3 -0.286 3.677 3.960 0.004 0.000 0.254 373 G C 0.251 175.065 174.900 -0.143 0.000 0.981 373 G CA 0.291 45.214 45.100 -0.295 0.000 0.670 373 G HN 1.125 nan 8.290 nan 0.000 0.528 374 S N -0.828 114.836 115.700 -0.061 0.000 2.617 374 S HA 0.493 4.966 4.470 0.004 0.000 0.259 374 S C 1.413 175.943 174.600 -0.117 0.000 1.301 374 S CA 0.507 58.677 58.200 -0.051 0.000 0.984 374 S CB 1.627 64.834 63.200 0.012 0.000 0.954 374 S HN 0.463 nan 8.310 nan 0.000 0.572 375 K N 0.417 120.768 120.400 -0.082 0.000 2.097 375 K HA -0.114 4.209 4.320 0.004 0.000 0.206 375 K C 2.213 178.751 176.600 -0.102 0.000 1.049 375 K CA 1.275 57.506 56.287 -0.094 0.000 0.933 375 K CB -0.865 31.601 32.500 -0.057 0.000 0.717 375 K HN 0.743 nan 8.250 nan 0.000 0.442 376 A N 0.401 123.186 122.820 -0.058 0.000 1.902 376 A HA -0.225 4.098 4.320 0.004 0.000 0.217 376 A C 2.038 179.483 177.584 -0.232 0.000 1.181 376 A CA 1.737 53.758 52.037 -0.027 0.000 0.623 376 A CB -0.892 18.187 19.000 0.133 0.000 0.818 376 A HN 0.617 nan 8.150 nan 0.000 0.443 377 H N -1.389 117.287 119.070 -0.658 0.000 2.293 377 H HA -0.124 4.435 4.556 0.004 0.000 0.300 377 H C 2.064 177.014 175.328 -0.631 0.000 1.082 377 H CA 1.535 56.858 56.048 -1.208 0.000 1.308 377 H CB -0.072 29.088 29.762 -1.003 0.000 1.375 377 H HN 0.308 nan 8.280 nan 0.000 0.495 378 M N 1.014 120.322 119.600 -0.485 0.000 2.108 378 M HA -0.162 4.321 4.480 0.004 0.000 0.261 378 M C 1.751 177.897 176.300 -0.257 0.000 1.066 378 M CA 1.220 56.271 55.300 -0.416 0.000 1.107 378 M CB -0.892 31.513 32.600 -0.325 0.000 1.356 378 M HN 0.344 nan 8.290 nan 0.000 0.406 379 D N -0.389 119.899 120.400 -0.187 0.000 2.117 379 D HA -0.162 4.480 4.640 0.004 0.000 0.197 379 D C 2.119 178.367 176.300 -0.087 0.000 0.987 379 D CA 1.152 55.085 54.000 -0.112 0.000 0.829 379 D CB -0.289 40.470 40.800 -0.069 0.000 0.961 379 D HN 0.156 nan 8.370 nan 0.000 0.460 380 R N 0.716 121.162 120.500 -0.090 0.000 2.081 380 R HA -0.015 4.328 4.340 0.004 0.000 0.235 380 R C 2.317 178.594 176.300 -0.039 0.000 1.131 380 R CA 0.871 56.961 56.100 -0.016 0.000 0.960 380 R CB -0.712 29.637 30.300 0.081 0.000 0.856 380 R HN 0.190 nan 8.270 nan 0.000 0.436 381 L N 0.067 121.226 121.223 -0.106 0.000 2.017 381 L HA -0.160 4.183 4.340 0.004 0.000 0.208 381 L C 2.536 179.338 176.870 -0.114 0.000 1.073 381 L CA 2.010 56.782 54.840 -0.113 0.000 0.745 381 L CB -0.664 41.284 42.059 -0.186 0.000 0.894 381 L HN 0.411 nan 8.230 nan 0.000 0.432 382 E N 0.415 120.543 120.200 -0.121 0.000 2.058 382 E HA -0.302 4.051 4.350 0.004 0.000 0.194 382 E C 2.103 178.662 176.600 -0.069 0.000 0.997 382 E CA 1.590 57.929 56.400 -0.102 0.000 0.801 382 E CB 0.025 29.666 29.700 -0.100 0.000 0.746 382 E HN 0.429 nan 8.360 nan 0.000 0.450 383 E N -0.214 119.957 120.200 -0.048 0.000 2.058 383 E HA -0.190 4.162 4.350 0.004 0.000 0.194 383 E C 2.098 178.692 176.600 -0.009 0.000 0.997 383 E CA 1.479 57.870 56.400 -0.015 0.000 0.801 383 E CB 0.121 29.828 29.700 0.011 0.000 0.746 383 E HN 0.168 nan 8.360 nan 0.000 0.450 384 V N 1.849 121.740 119.914 -0.038 0.000 2.358 384 V HA -0.265 3.858 4.120 0.004 0.000 0.246 384 V C 2.410 178.444 176.094 -0.101 0.000 1.047 384 V CA 2.001 64.240 62.300 -0.101 0.000 1.035 384 V CB -0.831 30.837 31.823 -0.260 0.000 0.658 384 V HN 0.446 nan 8.190 nan 0.000 0.452 385 N N 0.386 119.029 118.700 -0.095 0.000 2.069 385 N HA -0.250 4.493 4.740 0.004 0.000 0.191 385 N C 1.897 177.379 175.510 -0.047 0.000 1.031 385 N CA 1.690 54.691 53.050 -0.082 0.000 0.852 385 N CB -0.028 38.383 38.487 -0.126 0.000 1.018 385 N HN 0.497 nan 8.380 nan 0.000 0.423 386 K N 0.567 120.943 120.400 -0.040 0.000 2.148 386 K HA -0.120 4.203 4.320 0.004 0.000 0.204 386 K C 1.974 178.581 176.600 0.013 0.000 1.050 386 K CA 0.943 57.219 56.287 -0.018 0.000 0.942 386 K CB -0.069 32.419 32.500 -0.020 0.000 0.724 386 K HN 0.316 nan 8.250 nan 0.000 0.446 387 E N 1.011 121.229 120.200 0.030 0.000 2.072 387 E HA -0.137 4.216 4.350 0.004 0.000 0.191 387 E C 1.916 178.569 176.600 0.088 0.000 0.985 387 E CA 0.785 57.225 56.400 0.068 0.000 0.801 387 E CB 0.084 29.849 29.700 0.109 0.000 0.750 387 E HN 0.227 nan 8.360 nan 0.000 0.452 388 I N 1.367 121.992 120.570 0.091 0.000 2.202 388 I HA -0.277 3.896 4.170 0.004 0.000 0.242 388 I C 2.624 178.800 176.117 0.098 0.000 1.091 388 I CA 1.568 62.939 61.300 0.118 0.000 1.368 388 I CB -0.470 37.611 38.000 0.136 0.000 1.058 388 I HN 0.242 nan 8.210 nan 0.000 0.410 389 E N 1.216 121.458 120.200 0.070 0.000 2.118 389 E HA -0.261 4.092 4.350 0.004 0.000 0.195 389 E C 2.043 178.670 176.600 0.045 0.000 0.992 389 E CA 1.998 58.431 56.400 0.053 0.000 0.804 389 E CB -0.186 29.521 29.700 0.012 0.000 0.741 389 E HN 0.534 nan 8.360 nan 0.000 0.458 390 S N -0.359 115.366 115.700 0.040 0.000 2.475 390 S HA -0.028 4.444 4.470 0.004 0.000 0.224 390 S C 2.066 176.689 174.600 0.038 0.000 1.042 390 S CA 0.668 58.888 58.200 0.033 0.000 0.935 390 S CB 0.117 63.332 63.200 0.025 0.000 0.801 390 S HN 0.424 nan 8.310 nan 0.000 0.509 391 T N -2.743 111.841 114.554 0.049 0.000 3.010 391 T HA 0.373 4.726 4.350 0.004 0.000 0.257 391 T C 0.804 175.535 174.700 0.051 0.000 1.020 391 T CA 0.660 62.788 62.100 0.047 0.000 0.938 391 T CB -0.159 68.737 68.868 0.048 0.000 1.049 391 T HN 0.320 nan 8.240 nan 0.000 0.522 392 S N -0.418 115.321 115.700 0.065 0.000 2.857 392 S HA -0.153 4.320 4.470 0.004 0.000 0.268 392 S C 0.327 174.975 174.600 0.079 0.000 1.297 392 S CA 1.479 59.718 58.200 0.066 0.000 1.280 392 S CB -1.894 61.331 63.200 0.042 0.000 1.562 392 S HN 0.968 nan 8.310 nan 0.000 0.661 393 T N -0.867 113.747 114.554 0.100 0.000 2.618 393 T HA 0.745 5.098 4.350 0.004 0.000 0.286 393 T C -1.825 173.023 174.700 0.247 0.000 1.027 393 T CA -0.011 62.164 62.100 0.126 0.000 1.063 393 T CB 1.504 70.379 68.868 0.011 0.000 1.440 393 T HN 0.602 nan 8.240 nan 0.000 0.505 394 Y N -0.735 119.566 120.300 0.002 0.000 2.689 394 Y HA 0.788 5.340 4.550 0.004 0.000 0.333 394 Y C -1.474 174.435 175.900 0.015 0.000 1.208 394 Y CA -1.283 56.828 58.100 0.019 0.000 1.055 394 Y CB 1.012 39.497 38.460 0.042 0.000 1.304 394 Y HN 0.315 nan 8.280 nan 0.000 0.455 395 Q N 2.365 122.177 119.800 0.019 0.000 2.316 395 Q HA 0.469 4.811 4.340 0.004 0.000 0.264 395 Q C -0.884 175.131 176.000 0.025 0.000 0.987 395 Q CA -0.761 55.008 55.803 -0.058 0.000 0.852 395 Q CB 2.750 31.497 28.738 0.015 0.000 1.287 395 Q HN 0.781 nan 8.270 nan 0.000 0.448 396 L N 2.204 123.407 121.223 -0.033 0.000 2.397 396 L HA 0.194 4.537 4.340 0.004 0.000 0.271 396 L C 0.823 177.722 176.870 0.048 0.000 1.148 396 L CA -0.399 54.478 54.840 0.062 0.000 0.825 396 L CB 0.302 42.382 42.059 0.035 0.000 1.117 396 L HN 0.202 nan 8.230 nan 0.000 0.456 397 K N 1.619 122.047 120.400 0.047 0.000 2.258 397 K HA 0.023 4.346 4.320 0.004 0.000 0.264 397 K C 0.493 177.074 176.600 -0.030 0.000 1.007 397 K CA -0.277 56.013 56.287 0.006 0.000 0.941 397 K CB 0.634 33.130 32.500 -0.007 0.000 0.966 397 K HN 0.452 nan 8.250 nan 0.000 0.480 398 D N 0.798 121.183 120.400 -0.026 0.000 2.133 398 D HA -0.163 4.480 4.640 0.004 0.000 0.195 398 D C 1.670 177.946 176.300 -0.040 0.000 0.997 398 D CA 2.121 56.099 54.000 -0.037 0.000 0.840 398 D CB -0.268 40.518 40.800 -0.024 0.000 0.947 398 D HN 0.727 nan 8.370 nan 0.000 0.452 399 T N -0.774 113.755 114.554 -0.042 0.000 2.746 399 T HA -0.159 4.194 4.350 0.004 0.000 0.267 399 T C 1.795 176.439 174.700 -0.094 0.000 1.039 399 T CA 1.224 63.308 62.100 -0.028 0.000 1.142 399 T CB -0.452 68.416 68.868 -0.001 0.000 0.866 399 T HN 0.247 nan 8.240 nan 0.000 0.444 400 E N 0.853 120.895 120.200 -0.263 0.000 2.106 400 E HA 0.021 4.374 4.350 0.004 0.000 0.192 400 E C 2.097 178.758 176.600 0.103 0.000 0.984 400 E CA 0.782 57.028 56.400 -0.257 0.000 0.806 400 E CB -0.279 29.317 29.700 -0.172 0.000 0.750 400 E HN 0.321 nan 8.360 nan 0.000 0.458 401 L N 0.904 122.127 121.223 -0.001 0.000 2.056 401 L HA -0.121 4.222 4.340 0.004 0.000 0.207 401 L C 2.008 178.857 176.870 -0.034 0.000 1.078 401 L CA 1.387 56.183 54.840 -0.073 0.000 0.749 401 L CB -0.074 41.890 42.059 -0.160 0.000 0.901 401 L HN 0.090 nan 8.230 nan 0.000 0.433 402 I N -1.748 118.832 120.570 0.016 0.000 2.163 402 I HA -0.331 3.842 4.170 0.004 0.000 0.240 402 I C 2.362 178.580 176.117 0.167 0.000 1.081 402 I CA 1.653 62.982 61.300 0.048 0.000 1.353 402 I CB -0.506 37.518 38.000 0.041 0.000 1.054 402 I HN 0.326 nan 8.210 nan 0.000 0.407 403 Y N 1.758 122.142 120.300 0.140 0.000 2.114 403 Y HA -0.273 4.279 4.550 0.004 0.000 0.282 403 Y C 2.380 178.469 175.900 0.314 0.000 1.165 403 Y CA 1.846 60.106 58.100 0.267 0.000 1.148 403 Y CB -0.807 37.815 38.460 0.269 0.000 0.972 403 Y HN 0.109 nan 8.280 nan 0.000 0.504 404 G N -0.349 108.654 108.800 0.339 0.000 2.418 404 G HA2 -0.253 3.710 3.960 0.004 0.000 0.217 404 G HA3 -0.253 3.710 3.960 0.004 0.000 0.217 404 G C 1.786 176.661 174.900 -0.042 0.000 1.158 404 G CA 1.023 46.223 45.100 0.166 0.000 0.771 404 G HN 0.632 nan 8.290 nan 0.000 0.545 405 A N 0.833 123.620 122.820 -0.056 0.000 1.873 405 A HA 0.036 4.359 4.320 0.004 0.000 0.215 405 A C 2.290 179.911 177.584 0.062 0.000 1.186 405 A CA 1.923 53.914 52.037 -0.078 0.000 0.616 405 A CB -0.376 18.591 19.000 -0.055 0.000 0.823 405 A HN 0.359 nan 8.150 nan 0.000 0.442 406 K N -1.183 119.303 120.400 0.143 0.000 2.074 406 K HA -0.224 4.099 4.320 0.004 0.000 0.209 406 K C 1.944 178.598 176.600 0.090 0.000 1.048 406 K CA 1.997 58.441 56.287 0.261 0.000 0.926 406 K CB -0.348 32.345 32.500 0.321 0.000 0.713 406 K HN 0.656 nan 8.250 nan 0.000 0.444 407 H N -0.315 118.661 119.070 -0.157 0.000 2.428 407 H HA 0.054 4.612 4.556 0.004 0.000 0.296 407 H C 1.907 177.096 175.328 -0.232 0.000 1.062 407 H CA 1.142 57.001 56.048 -0.315 0.000 1.350 407 H CB -0.138 29.346 29.762 -0.464 0.000 1.403 407 H HN 0.261 nan 8.280 nan 0.000 0.533 408 A N 0.553 123.273 122.820 -0.166 0.000 1.908 408 A HA -0.217 4.105 4.320 0.004 0.000 0.218 408 A C 2.063 179.628 177.584 -0.031 0.000 1.181 408 A CA 1.556 53.377 52.037 -0.361 0.000 0.627 408 A CB -0.999 17.342 19.000 -1.099 0.000 0.818 408 A HN 0.592 nan 8.150 nan 0.000 0.445 409 W N 0.802 122.080 121.300 -0.037 0.000 2.354 409 W HA -0.126 4.536 4.660 0.004 0.000 0.315 409 W C 2.384 178.860 176.519 -0.071 0.000 1.206 409 W CA 1.542 58.925 57.345 0.063 0.000 1.290 409 W CB -0.816 28.691 29.460 0.079 0.000 1.152 409 W HN 0.363 nan 8.180 nan 0.000 0.489 410 R N 0.198 120.574 120.500 -0.206 0.000 2.133 410 R HA -0.215 4.127 4.340 0.004 0.000 0.247 410 R C 1.602 177.714 176.300 -0.313 0.000 1.151 410 R CA 1.915 57.648 56.100 -0.611 0.000 0.971 410 R CB -0.553 28.950 30.300 -1.329 0.000 0.866 410 R HN 0.125 nan 8.270 nan 0.000 0.447 411 N N 0.022 118.607 118.700 -0.192 0.000 2.461 411 N HA 0.011 4.754 4.740 0.004 0.000 0.188 411 N C -0.415 175.061 175.510 -0.056 0.000 1.134 411 N CA 0.601 53.577 53.050 -0.123 0.000 0.878 411 N CB 0.473 38.898 38.487 -0.103 0.000 0.972 411 N HN 0.153 nan 8.380 nan 0.000 0.456 412 A N 1.020 123.860 122.820 0.033 0.000 2.544 412 A HA 0.192 4.514 4.320 0.004 0.000 0.301 412 A C 1.374 178.967 177.584 0.014 0.000 1.368 412 A CA -0.288 51.781 52.037 0.054 0.000 1.045 412 A CB -0.163 18.936 19.000 0.166 0.000 1.129 412 A HN 0.259 nan 8.150 nan 0.000 0.540 413 S N 2.648 118.315 115.700 -0.056 0.000 2.474 413 S HA -0.131 4.341 4.470 0.004 0.000 0.235 413 S C 1.427 176.005 174.600 -0.036 0.000 0.997 413 S CA 0.918 59.090 58.200 -0.047 0.000 0.949 413 S CB -0.198 62.941 63.200 -0.102 0.000 0.766 413 S HN 0.755 nan 8.310 nan 0.000 0.517 414 R N -0.342 120.100 120.500 -0.096 0.000 2.310 414 R HA 0.250 4.593 4.340 0.004 0.000 0.202 414 R C 0.161 176.492 176.300 0.052 0.000 0.933 414 R CA 0.046 56.101 56.100 -0.076 0.000 1.054 414 R CB -0.180 29.846 30.300 -0.457 0.000 0.985 414 R HN 0.425 nan 8.270 nan 0.000 0.489 415 C N 0.782 120.102 119.300 0.034 0.000 2.246 415 C HA 0.219 4.681 4.460 0.004 0.000 0.329 415 C C 1.895 176.877 174.990 -0.014 0.000 1.221 415 C CA -0.659 58.405 59.018 0.076 0.000 1.697 415 C CB 0.437 28.294 27.740 0.195 0.000 2.312 415 C HN 0.268 nan 8.230 nan 0.000 0.509 416 V N 6.010 125.864 119.914 -0.099 0.000 3.217 416 V HA 0.165 4.288 4.120 0.004 0.000 0.264 416 V C 1.832 177.966 176.094 0.067 0.000 1.135 416 V CA 2.204 64.346 62.300 -0.262 0.000 1.142 416 V CB -0.174 31.500 31.823 -0.249 0.000 0.754 416 V HN 1.071 nan 8.190 nan 0.000 0.484 417 G N -0.695 108.185 108.800 0.134 0.000 3.371 417 G HA2 0.033 3.996 3.960 0.004 0.000 0.248 417 G HA3 0.033 3.996 3.960 0.004 0.000 0.248 417 G C 1.259 176.244 174.900 0.142 0.000 1.161 417 G CA -0.323 44.872 45.100 0.159 0.000 0.796 417 G HN 0.449 nan 8.290 nan 0.000 0.539 418 R N -0.156 120.380 120.500 0.061 0.000 2.328 418 R HA 0.145 4.488 4.340 0.004 0.000 0.207 418 R C 2.029 177.851 176.300 -0.797 0.000 1.056 418 R CA 0.060 55.926 56.100 -0.391 0.000 1.016 418 R CB -0.181 29.993 30.300 -0.210 0.000 0.872 418 R HN 0.425 nan 8.270 nan 0.000 0.471 419 I N 1.063 121.270 120.570 -0.605 0.000 2.399 419 I HA -0.294 3.879 4.170 0.004 0.000 0.254 419 I C 1.344 177.273 176.117 -0.312 0.000 1.146 419 I CA 1.418 62.467 61.300 -0.418 0.000 1.412 419 I CB 0.153 38.121 38.000 -0.054 0.000 1.076 419 I HN 0.233 nan 8.210 nan 0.000 0.432 420 Q N 0.381 119.966 119.800 -0.359 0.000 2.403 420 Q HA -0.093 4.250 4.340 0.004 0.000 0.203 420 Q C 1.614 177.122 176.000 -0.819 0.000 0.932 420 Q CA 0.378 55.972 55.803 -0.349 0.000 0.945 420 Q CB -0.128 28.598 28.738 -0.020 0.000 1.045 420 Q HN 0.787 nan 8.270 nan 0.000 0.511 421 W N 0.960 121.530 121.300 -1.217 0.000 2.350 421 W HA -0.173 4.489 4.660 0.004 0.000 0.289 421 W C 1.307 177.447 176.519 -0.631 0.000 1.215 421 W CA 1.452 57.861 57.345 -1.559 0.000 1.236 421 W CB -1.199 27.552 29.460 -1.181 0.000 1.130 421 W HN 0.154 nan 8.180 nan 0.000 0.541 422 S N 0.450 115.249 115.700 -1.502 0.000 2.561 422 S HA -0.010 4.462 4.470 0.004 0.000 0.225 422 S C 0.897 175.213 174.600 -0.473 0.000 0.977 422 S CA 0.377 57.845 58.200 -1.220 0.000 0.926 422 S CB -0.386 61.937 63.200 -1.462 0.000 0.769 422 S HN 0.310 nan 8.310 nan 0.000 0.533 423 K N 0.981 121.206 120.400 -0.290 0.000 2.356 423 K HA 0.487 4.809 4.320 0.004 0.000 0.243 423 K C -1.549 175.142 176.600 0.152 0.000 1.072 423 K CA -0.721 55.536 56.287 -0.049 0.000 1.014 423 K CB 0.331 32.829 32.500 -0.002 0.000 1.523 423 K HN 0.292 nan 8.250 nan 0.000 0.455 424 L N 3.010 124.305 121.223 0.121 0.000 2.470 424 L HA 0.336 4.678 4.340 0.004 0.000 0.268 424 L C -1.408 175.456 176.870 -0.010 0.000 0.964 424 L CA -0.390 54.549 54.840 0.165 0.000 0.839 424 L CB 1.987 44.217 42.059 0.284 0.000 1.276 424 L HN 0.445 nan 8.230 nan 0.000 0.403 425 Q N 3.251 122.991 119.800 -0.100 0.000 2.314 425 Q HA 0.542 4.885 4.340 0.004 0.000 0.257 425 Q C -1.533 174.125 176.000 -0.571 0.000 0.975 425 Q CA -0.161 55.414 55.803 -0.379 0.000 0.933 425 Q CB 1.260 29.692 28.738 -0.509 0.000 1.195 425 Q HN 0.542 nan 8.270 nan 0.000 0.426 426 V N 6.204 125.805 119.914 -0.522 0.000 2.350 426 V HA 0.367 4.489 4.120 0.004 0.000 0.276 426 V C -0.667 175.091 176.094 -0.561 0.000 1.028 426 V CA -0.492 61.551 62.300 -0.428 0.000 0.860 426 V CB 0.189 31.881 31.823 -0.218 0.000 0.990 426 V HN 0.634 nan 8.190 nan 0.000 0.453 427 F N 2.842 122.666 119.950 -0.210 0.000 2.391 427 F HA 0.363 4.893 4.527 0.004 0.000 0.359 427 F C 0.512 176.148 175.800 -0.274 0.000 1.122 427 F CA -1.137 56.735 58.000 -0.213 0.000 1.120 427 F CB 0.955 39.839 39.000 -0.193 0.000 1.142 427 F HN 0.422 nan 8.300 nan 0.000 0.483 428 D N 3.249 123.611 120.400 -0.063 0.000 2.365 428 D HA 0.367 5.010 4.640 0.004 0.000 0.237 428 D C 0.143 176.266 176.300 -0.296 0.000 1.190 428 D CA 0.051 53.943 54.000 -0.181 0.000 0.867 428 D CB 1.157 41.892 40.800 -0.109 0.000 1.050 428 D HN 0.605 nan 8.370 nan 0.000 0.491 429 A N 4.559 127.028 122.820 -0.586 0.000 2.630 429 A HA 0.167 4.490 4.320 0.004 0.000 0.290 429 A C 1.539 178.820 177.584 -0.504 0.000 1.267 429 A CA -0.390 51.045 52.037 -1.003 0.000 0.950 429 A CB -0.002 17.899 19.000 -1.832 0.000 1.144 429 A HN 0.540 nan 8.150 nan 0.000 0.527 430 R N 0.482 120.816 120.500 -0.277 0.000 2.316 430 R HA -0.059 4.284 4.340 0.004 0.000 0.202 430 R C 0.671 176.919 176.300 -0.088 0.000 1.029 430 R CA 1.074 57.079 56.100 -0.159 0.000 1.018 430 R CB 0.058 30.313 30.300 -0.075 0.000 0.888 430 R HN 0.653 nan 8.270 nan 0.000 0.471 431 D N -0.747 119.634 120.400 -0.031 0.000 2.340 431 D HA -0.065 4.577 4.640 0.004 0.000 0.220 431 D C 0.287 176.668 176.300 0.136 0.000 1.039 431 D CA -0.211 53.826 54.000 0.062 0.000 0.866 431 D CB -0.451 40.408 40.800 0.098 0.000 0.913 431 D HN -0.009 nan 8.370 nan 0.000 0.523 432 C N 1.393 120.773 119.300 0.134 0.000 2.637 432 C HA 0.437 4.900 4.460 0.004 0.000 0.418 432 C C 1.869 177.066 174.990 0.344 0.000 1.319 432 C CA 0.702 59.903 59.018 0.304 0.000 1.949 432 C CB -0.059 27.929 27.740 0.413 0.000 2.639 432 C HN 0.564 nan 8.230 nan 0.000 0.594 433 T N 0.463 115.249 114.554 0.386 0.000 2.958 433 T HA 0.259 4.612 4.350 0.004 0.000 0.256 433 T C 0.374 175.262 174.700 0.313 0.000 0.983 433 T CA 0.617 62.952 62.100 0.391 0.000 0.924 433 T CB -0.086 68.922 68.868 0.234 0.000 1.136 433 T HN 0.866 nan 8.240 nan 0.000 0.506 434 T N -1.790 112.933 114.554 0.281 0.000 2.865 434 T HA 0.807 5.159 4.350 0.004 0.000 0.294 434 T C 1.342 176.135 174.700 0.155 0.000 1.119 434 T CA -0.242 61.964 62.100 0.177 0.000 1.007 434 T CB 1.510 70.498 68.868 0.200 0.000 1.225 434 T HN 0.070 nan 8.240 nan 0.000 0.515 435 A N 0.016 122.898 122.820 0.104 0.000 1.969 435 A HA 0.002 4.325 4.320 0.004 0.000 0.218 435 A C 1.944 179.474 177.584 -0.090 0.000 1.169 435 A CA 1.665 53.729 52.037 0.045 0.000 0.635 435 A CB -1.421 17.663 19.000 0.138 0.000 0.810 435 A HN 1.006 nan 8.150 nan 0.000 0.445 436 H N -0.587 118.538 119.070 0.091 0.000 2.352 436 H HA -0.058 4.501 4.556 0.005 0.000 0.299 436 H C 2.365 177.687 175.328 -0.010 0.000 1.097 436 H CA 1.770 57.810 56.048 -0.012 0.000 1.311 436 H CB -0.295 29.553 29.762 0.143 0.000 1.377 436 H HN 0.486 nan 8.280 nan 0.000 0.504 437 G N -0.118 108.798 108.800 0.194 0.000 2.408 437 G HA2 -0.237 3.725 3.960 0.004 0.000 0.217 437 G HA3 -0.237 3.725 3.960 0.004 0.000 0.217 437 G C 1.617 176.690 174.900 0.287 0.000 1.150 437 G CA 0.881 46.109 45.100 0.213 0.000 0.776 437 G HN 0.277 nan 8.290 nan 0.000 0.542 438 M N -0.415 119.311 119.600 0.209 0.000 2.080 438 M HA -0.020 4.462 4.480 0.004 0.000 0.260 438 M C 2.309 178.669 176.300 0.100 0.000 1.068 438 M CA 1.483 56.853 55.300 0.117 0.000 1.109 438 M CB -0.487 31.956 32.600 -0.261 0.000 1.342 438 M HN 0.309 nan 8.290 nan 0.000 0.405 439 F N 1.244 120.992 119.950 -0.337 0.000 2.095 439 F HA -0.328 4.202 4.527 0.004 0.000 0.298 439 F C 2.172 177.869 175.800 -0.172 0.000 1.104 439 F CA 2.065 59.794 58.000 -0.451 0.000 1.232 439 F CB -0.252 38.084 39.000 -1.107 0.000 0.987 439 F HN 0.187 nan 8.300 nan 0.000 0.475 440 N N -0.442 118.094 118.700 -0.274 0.000 2.069 440 N HA -0.269 4.473 4.740 0.004 0.000 0.191 440 N C 1.806 177.161 175.510 -0.258 0.000 1.031 440 N CA 2.077 54.927 53.050 -0.333 0.000 0.852 440 N CB -0.788 37.572 38.487 -0.212 0.000 1.018 440 N HN 0.487 nan 8.380 nan 0.000 0.423 441 Y N 0.191 120.456 120.300 -0.059 0.000 2.193 441 Y HA -0.124 4.429 4.550 0.004 0.000 0.285 441 Y C 2.112 177.977 175.900 -0.058 0.000 1.166 441 Y CA 1.187 59.266 58.100 -0.035 0.000 1.181 441 Y CB -0.071 38.469 38.460 0.135 0.000 0.976 441 Y HN 0.154 nan 8.280 nan 0.000 0.520 442 I N -1.898 118.758 120.570 0.144 0.000 2.406 442 I HA -0.283 3.890 4.170 0.004 0.000 0.249 442 I C 2.207 178.276 176.117 -0.079 0.000 1.122 442 I CA 0.457 61.795 61.300 0.063 0.000 1.431 442 I CB -0.334 37.712 38.000 0.077 0.000 1.087 442 I HN 0.290 nan 8.210 nan 0.000 0.424 443 C N 0.868 120.013 119.300 -0.258 0.000 2.429 443 C HA -0.135 4.328 4.460 0.004 0.000 0.277 443 C C 2.605 177.506 174.990 -0.148 0.000 1.262 443 C CA 0.888 59.743 59.018 -0.271 0.000 1.733 443 C CB -1.349 26.105 27.740 -0.476 0.000 2.010 443 C HN 0.548 nan 8.230 nan 0.000 0.483 444 N N -0.114 118.482 118.700 -0.174 0.000 2.188 444 N HA -0.131 4.611 4.740 0.004 0.000 0.184 444 N C 1.440 176.862 175.510 -0.147 0.000 1.018 444 N CA 1.344 54.286 53.050 -0.181 0.000 0.858 444 N CB -0.845 37.469 38.487 -0.287 0.000 0.989 444 N HN 0.757 nan 8.380 nan 0.000 0.426 445 H N 0.286 119.212 119.070 -0.240 0.000 2.319 445 H HA -0.038 4.521 4.556 0.004 0.000 0.299 445 H C 1.774 177.141 175.328 0.066 0.000 1.092 445 H CA 1.535 57.525 56.048 -0.096 0.000 1.302 445 H CB 0.154 29.909 29.762 -0.012 0.000 1.373 445 H HN -0.088 nan 8.280 nan 0.000 0.497 446 V N 0.917 120.973 119.914 0.237 0.000 2.287 446 V HA -0.259 3.864 4.120 0.004 0.000 0.248 446 V C 2.485 178.664 176.094 0.141 0.000 1.053 446 V CA 2.266 64.668 62.300 0.169 0.000 1.027 446 V CB -0.544 31.305 31.823 0.044 0.000 0.646 446 V HN 0.403 nan 8.190 nan 0.000 0.447 447 K N -0.980 119.473 120.400 0.088 0.000 2.057 447 K HA -0.231 4.091 4.320 0.004 0.000 0.207 447 K C 2.252 178.912 176.600 0.100 0.000 1.049 447 K CA 1.897 58.224 56.287 0.067 0.000 0.931 447 K CB -0.340 32.176 32.500 0.028 0.000 0.714 447 K HN 0.546 nan 8.250 nan 0.000 0.440 448 Y N 0.479 120.802 120.300 0.037 0.000 2.163 448 Y HA -0.176 4.376 4.550 0.004 0.000 0.288 448 Y C 1.923 177.893 175.900 0.117 0.000 1.136 448 Y CA 1.745 59.897 58.100 0.086 0.000 1.147 448 Y CB -0.323 38.227 38.460 0.150 0.000 0.987 448 Y HN 0.127 nan 8.280 nan 0.000 0.509 449 A N -0.884 122.085 122.820 0.249 0.000 1.968 449 A HA -0.103 4.220 4.320 0.004 0.000 0.217 449 A C 2.166 179.807 177.584 0.096 0.000 1.169 449 A CA 1.937 54.089 52.037 0.190 0.000 0.638 449 A CB -1.175 18.016 19.000 0.317 0.000 0.812 449 A HN 0.508 nan 8.150 nan 0.000 0.446 450 T N -0.064 114.547 114.554 0.095 0.000 2.737 450 T HA -0.110 4.242 4.350 0.004 0.000 0.265 450 T C 1.119 175.824 174.700 0.009 0.000 1.038 450 T CA 1.275 63.418 62.100 0.072 0.000 1.144 450 T CB -0.404 68.510 68.868 0.076 0.000 0.866 450 T HN 0.626 nan 8.240 nan 0.000 0.434 451 N N 1.176 119.849 118.700 -0.045 0.000 2.716 451 N HA -0.230 4.513 4.740 0.004 0.000 0.250 451 N C -0.277 175.206 175.510 -0.046 0.000 1.033 451 N CA 0.724 53.723 53.050 -0.085 0.000 0.727 451 N CB -1.497 36.895 38.487 -0.159 0.000 0.950 451 N HN 0.573 nan 8.380 nan 0.000 0.541 452 K N -2.620 117.767 120.400 -0.022 0.000 3.088 452 K HA -0.236 4.087 4.320 0.004 0.000 0.273 452 K C 1.012 177.599 176.600 -0.022 0.000 1.111 452 K CA 1.028 57.304 56.287 -0.018 0.000 0.803 452 K CB -1.733 30.753 32.500 -0.024 0.000 1.226 452 K HN 0.933 nan 8.250 nan 0.000 0.485 453 G N 0.507 109.301 108.800 -0.010 0.000 2.238 453 G HA2 -0.307 3.656 3.960 0.004 0.000 0.217 453 G HA3 -0.307 3.656 3.960 0.004 0.000 0.217 453 G C -0.120 174.768 174.900 -0.018 0.000 0.996 453 G CA 0.114 45.209 45.100 -0.009 0.000 0.632 453 G HN 0.463 nan 8.290 nan 0.000 0.503 454 N N 1.166 119.842 118.700 -0.041 0.000 3.188 454 N HA 0.435 5.178 4.740 0.004 0.000 0.279 454 N C 0.197 175.673 175.510 -0.057 0.000 1.213 454 N CA -0.663 52.343 53.050 -0.073 0.000 1.138 454 N CB -0.092 38.348 38.487 -0.078 0.000 1.417 454 N HN 0.150 nan 8.380 nan 0.000 0.526 455 L N 2.262 123.479 121.223 -0.011 0.000 2.506 455 L HA 0.110 4.453 4.340 0.004 0.000 0.281 455 L C 0.614 177.597 176.870 0.187 0.000 1.228 455 L CA 0.920 55.833 54.840 0.122 0.000 0.850 455 L CB 0.394 42.627 42.059 0.291 0.000 1.110 455 L HN 0.381 nan 8.230 nan 0.000 0.496 456 R N 1.366 121.987 120.500 0.201 0.000 2.575 456 R HA 0.442 4.785 4.340 0.004 0.000 0.293 456 R C -0.716 175.753 176.300 0.282 0.000 0.983 456 R CA -0.712 55.526 56.100 0.230 0.000 0.887 456 R CB 1.739 32.026 30.300 -0.021 0.000 1.184 456 R HN 0.559 nan 8.270 nan 0.000 0.445 457 S N 1.424 117.294 115.700 0.283 0.000 2.549 457 S HA 0.479 4.951 4.470 0.004 0.000 0.283 457 S C -0.296 174.363 174.600 0.098 0.000 1.320 457 S CA -0.223 58.040 58.200 0.105 0.000 1.058 457 S CB 1.200 64.422 63.200 0.037 0.000 0.882 457 S HN 0.687 nan 8.310 nan 0.000 0.498 458 A N 2.821 125.651 122.820 0.017 0.000 2.594 458 A HA 0.823 5.146 4.320 0.004 0.000 0.295 458 A C -1.219 176.353 177.584 -0.020 0.000 1.071 458 A CA -0.657 51.322 52.037 -0.097 0.000 0.685 458 A CB 1.175 20.067 19.000 -0.180 0.000 1.285 458 A HN 0.799 nan 8.150 nan 0.000 0.405 459 I N 0.314 120.864 120.570 -0.033 0.000 2.769 459 I HA 0.685 4.858 4.170 0.004 0.000 0.298 459 I C -1.059 175.156 176.117 0.164 0.000 1.128 459 I CA -0.177 61.237 61.300 0.190 0.000 1.031 459 I CB 2.474 40.557 38.000 0.138 0.000 1.235 459 I HN 0.601 nan 8.210 nan 0.000 0.423 460 T N 7.557 122.260 114.554 0.249 0.000 2.792 460 T HA 0.579 4.932 4.350 0.004 0.000 0.280 460 T C -0.484 174.057 174.700 -0.264 0.000 0.990 460 T CA -0.241 61.862 62.100 0.004 0.000 0.960 460 T CB 0.985 69.866 68.868 0.022 0.000 0.939 460 T HN 0.297 nan 8.240 nan 0.000 0.439 461 I N 4.081 124.392 120.570 -0.432 0.000 2.382 461 I HA 0.407 4.579 4.170 0.004 0.000 0.285 461 I C -0.551 175.271 176.117 -0.492 0.000 1.007 461 I CA -0.681 60.387 61.300 -0.387 0.000 1.142 461 I CB 0.756 38.496 38.000 -0.432 0.000 1.289 461 I HN 0.472 nan 8.210 nan 0.000 0.453 462 F N 6.643 126.525 119.950 -0.114 0.000 2.375 462 F HA 0.426 4.956 4.527 0.004 0.000 0.313 462 F C -1.847 173.820 175.800 -0.222 0.000 1.176 462 F CA -2.275 55.577 58.000 -0.246 0.000 1.142 462 F CB -0.134 38.762 39.000 -0.173 0.000 1.275 462 F HN 0.223 nan 8.300 nan 0.000 0.544 463 P HA -0.012 nan 4.420 nan 0.000 0.265 463 P C -0.959 176.276 177.300 -0.109 0.000 1.187 463 P CA -0.192 62.744 63.100 -0.274 0.000 0.766 463 P CB 0.222 31.597 31.700 -0.542 0.000 0.820 464 Q N 2.687 122.381 119.800 -0.177 0.000 2.492 464 Q HA 0.097 4.439 4.340 0.004 0.000 0.238 464 Q C 0.201 176.084 176.000 -0.194 0.000 1.045 464 Q CA -0.519 55.000 55.803 -0.473 0.000 0.934 464 Q CB 0.578 28.751 28.738 -0.942 0.000 1.276 464 Q HN 0.322 nan 8.270 nan 0.000 0.521 465 R N 0.392 120.777 120.500 -0.191 0.000 2.640 465 R HA -0.014 4.328 4.340 0.004 0.000 0.270 465 R C 0.290 176.549 176.300 -0.067 0.000 1.024 465 R CA 1.099 57.160 56.100 -0.065 0.000 1.085 465 R CB 0.519 30.774 30.300 -0.075 0.000 0.963 465 R HN 0.962 nan 8.270 nan 0.000 0.426 466 T N -0.690 113.873 114.554 0.014 0.000 3.571 466 T HA 0.010 4.363 4.350 0.004 0.000 0.217 466 T C 0.894 175.614 174.700 0.033 0.000 0.925 466 T CA 0.261 62.370 62.100 0.015 0.000 1.376 466 T CB -0.249 68.640 68.868 0.035 0.000 1.375 466 T HN 0.717 nan 8.240 nan 0.000 0.404 467 D N 0.810 121.264 120.400 0.090 0.000 2.349 467 D HA 0.294 4.937 4.640 0.004 0.000 0.214 467 D C 1.634 177.957 176.300 0.039 0.000 1.063 467 D CA 0.627 54.670 54.000 0.071 0.000 0.847 467 D CB -0.360 40.504 40.800 0.108 0.000 0.933 467 D HN 0.929 nan 8.370 nan 0.000 0.513 468 G N 1.024 109.846 108.800 0.037 0.000 2.205 468 G HA2 -0.381 3.582 3.960 0.004 0.000 0.261 468 G HA3 -0.381 3.582 3.960 0.004 0.000 0.261 468 G C 1.011 175.889 174.900 -0.037 0.000 0.980 468 G CA 0.528 45.628 45.100 0.001 0.000 0.632 468 G HN 0.475 nan 8.290 nan 0.000 0.533 469 K N -0.512 119.847 120.400 -0.069 0.000 2.358 469 K HA 0.282 4.605 4.320 0.004 0.000 0.197 469 K C 0.686 177.020 176.600 -0.443 0.000 1.025 469 K CA 0.340 56.475 56.287 -0.253 0.000 1.104 469 K CB 0.299 32.604 32.500 -0.325 0.000 0.855 469 K HN 0.562 nan 8.250 nan 0.000 0.531 470 H N 0.189 119.264 119.070 0.009 0.000 2.549 470 H HA 0.167 4.726 4.556 0.004 0.000 0.253 470 H C -1.004 174.352 175.328 0.046 0.000 1.170 470 H CA -0.698 55.359 56.048 0.016 0.000 0.943 470 H CB 0.361 30.148 29.762 0.042 0.000 1.849 470 H HN -0.004 nan 8.280 nan 0.000 0.603 471 D N 0.442 120.905 120.400 0.105 0.000 2.382 471 D HA 0.025 4.667 4.640 0.004 0.000 0.245 471 D C -0.046 176.334 176.300 0.133 0.000 1.120 471 D CA 0.220 54.315 54.000 0.157 0.000 0.890 471 D CB 0.581 41.437 40.800 0.093 0.000 1.201 471 D HN 0.107 nan 8.370 nan 0.000 0.433 472 F N 2.279 122.272 119.950 0.072 0.000 2.410 472 F HA 0.331 4.860 4.527 0.004 0.000 0.348 472 F C 1.044 176.880 175.800 0.060 0.000 1.106 472 F CA -0.086 57.944 58.000 0.050 0.000 1.163 472 F CB 0.650 39.684 39.000 0.057 0.000 1.129 472 F HN -0.143 nan 8.300 nan 0.000 0.516 473 R N 2.110 122.719 120.500 0.182 0.000 2.651 473 R HA 0.519 4.862 4.340 0.004 0.000 0.278 473 R C -1.678 174.758 176.300 0.227 0.000 1.010 473 R CA -0.968 55.248 56.100 0.193 0.000 0.896 473 R CB 1.936 32.339 30.300 0.171 0.000 1.211 473 R HN 0.336 nan 8.270 nan 0.000 0.456 474 V N 2.765 122.792 119.914 0.189 0.000 2.364 474 V HA 0.152 4.275 4.120 0.004 0.000 0.272 474 V C 0.334 176.606 176.094 0.296 0.000 1.036 474 V CA -0.421 61.996 62.300 0.194 0.000 0.880 474 V CB 1.124 33.002 31.823 0.092 0.000 0.991 474 V HN 0.738 nan 8.190 nan 0.000 0.460 475 W N 2.226 123.571 121.300 0.075 0.000 2.584 475 W HA 0.068 4.730 4.660 0.005 0.000 0.264 475 W C 0.996 177.555 176.519 0.066 0.000 1.264 475 W CA -0.512 56.952 57.345 0.199 0.000 1.306 475 W CB -0.674 29.034 29.460 0.412 0.000 1.110 475 W HN 0.512 nan 8.180 nan 0.000 0.606 476 N N 0.054 118.775 118.700 0.034 0.000 2.492 476 N HA -0.002 4.740 4.740 0.004 0.000 0.260 476 N C 1.391 176.713 175.510 -0.314 0.000 1.215 476 N CA 0.881 53.610 53.050 -0.535 0.000 0.923 476 N CB 0.792 39.084 38.487 -0.326 0.000 1.092 476 N HN -0.100 nan 8.380 nan 0.000 0.448 477 S N 1.044 116.522 115.700 -0.370 0.000 2.406 477 S HA -0.052 4.421 4.470 0.004 0.000 0.228 477 S C 0.346 174.838 174.600 -0.180 0.000 1.020 477 S CA 0.712 58.800 58.200 -0.186 0.000 0.965 477 S CB 0.050 63.186 63.200 -0.106 0.000 0.798 477 S HN 0.650 nan 8.310 nan 0.000 0.488 478 Q N -0.634 119.039 119.800 -0.212 0.000 2.423 478 Q HA 0.526 4.869 4.340 0.004 0.000 0.278 478 Q C 0.366 176.225 176.000 -0.236 0.000 1.097 478 Q CA -0.564 55.115 55.803 -0.208 0.000 0.809 478 Q CB 1.993 30.648 28.738 -0.139 0.000 1.391 478 Q HN 0.116 nan 8.270 nan 0.000 0.428 479 L N 0.527 121.611 121.223 -0.232 0.000 2.042 479 L HA -0.042 4.300 4.340 0.004 0.000 0.210 479 L C 0.581 177.304 176.870 -0.245 0.000 1.076 479 L CA 1.375 56.093 54.840 -0.204 0.000 0.749 479 L CB -0.106 41.834 42.059 -0.198 0.000 0.893 479 L HN 0.492 nan 8.230 nan 0.000 0.432 480 I N -0.143 120.202 120.570 -0.376 0.000 2.382 480 I HA 0.349 4.522 4.170 0.004 0.000 0.286 480 I C -0.212 175.344 176.117 -0.936 0.000 1.002 480 I CA -0.282 60.644 61.300 -0.624 0.000 1.135 480 I CB 1.508 39.083 38.000 -0.708 0.000 1.288 480 I HN 0.084 nan 8.210 nan 0.000 0.448 481 R N 4.264 124.347 120.500 -0.693 0.000 2.739 481 R HA 0.505 4.847 4.340 0.004 0.000 0.271 481 R C -1.663 174.422 176.300 -0.358 0.000 1.010 481 R CA -0.980 54.794 56.100 -0.543 0.000 0.897 481 R CB 2.711 32.887 30.300 -0.206 0.000 1.236 481 R HN 0.400 nan 8.270 nan 0.000 0.466 482 Y N 0.399 120.712 120.300 0.021 0.000 2.310 482 Y HA 0.417 4.970 4.550 0.004 0.000 0.326 482 Y C 0.853 176.817 175.900 0.107 0.000 1.151 482 Y CA -0.758 57.417 58.100 0.125 0.000 1.195 482 Y CB 1.538 40.172 38.460 0.289 0.000 1.210 482 Y HN 0.614 nan 8.280 nan 0.000 0.483 483 A N 2.018 124.989 122.820 0.252 0.000 2.466 483 A HA 0.514 4.837 4.320 0.004 0.000 0.238 483 A C 0.500 177.993 177.584 -0.150 0.000 1.074 483 A CA 0.379 52.410 52.037 -0.009 0.000 0.774 483 A CB -0.227 18.757 19.000 -0.026 0.000 1.015 483 A HN 0.890 nan 8.150 nan 0.000 0.498 484 G N -0.410 108.191 108.800 -0.332 0.000 2.542 484 G HA2 0.585 4.548 3.960 0.004 0.000 0.311 484 G HA3 0.585 4.548 3.960 0.004 0.000 0.311 484 G C -1.431 173.194 174.900 -0.457 0.000 1.298 484 G CA -0.348 44.579 45.100 -0.289 0.000 0.973 484 G HN 0.556 nan 8.290 nan 0.000 0.487 485 Y N 0.811 121.128 120.300 0.029 0.000 2.326 485 Y HA 0.449 5.002 4.550 0.004 0.000 0.329 485 Y C 0.395 176.292 175.900 -0.005 0.000 0.973 485 Y CA -1.080 57.030 58.100 0.017 0.000 1.162 485 Y CB 2.381 40.848 38.460 0.011 0.000 1.147 485 Y HN 0.458 nan 8.280 nan 0.000 0.456 486 K N 3.151 123.620 120.400 0.116 0.000 2.322 486 K HA 0.189 4.512 4.320 0.004 0.000 0.283 486 K C -0.328 176.310 176.600 0.064 0.000 1.042 486 K CA -0.194 56.132 56.287 0.066 0.000 0.958 486 K CB 0.545 33.066 32.500 0.036 0.000 0.984 486 K HN 0.506 nan 8.250 nan 0.000 0.473 487 Q N 4.213 124.038 119.800 0.040 0.000 2.221 487 Q HA 0.199 4.542 4.340 0.004 0.000 0.242 487 Q C -1.748 174.257 176.000 0.009 0.000 0.940 487 Q CA -2.116 53.699 55.803 0.020 0.000 0.896 487 Q CB 0.720 29.463 28.738 0.007 0.000 1.226 487 Q HN 0.477 nan 8.270 nan 0.000 0.463 488 P HA -0.162 nan 4.420 nan 0.000 0.221 488 P C 0.394 177.693 177.300 -0.002 0.000 1.145 488 P CA 1.309 64.407 63.100 -0.003 0.000 0.795 488 P CB 0.224 31.919 31.700 -0.009 0.000 0.775 489 D N -2.120 118.278 120.400 -0.003 0.000 2.340 489 D HA 0.086 4.729 4.640 0.004 0.000 0.220 489 D C 1.454 177.754 176.300 0.001 0.000 1.039 489 D CA 0.583 54.581 54.000 -0.003 0.000 0.866 489 D CB -0.811 39.986 40.800 -0.006 0.000 0.913 489 D HN 0.207 nan 8.370 nan 0.000 0.523 490 G N 0.105 108.908 108.800 0.004 0.000 2.195 490 G HA2 -0.297 3.666 3.960 0.004 0.000 0.246 490 G HA3 -0.297 3.666 3.960 0.004 0.000 0.246 490 G C 0.489 175.394 174.900 0.008 0.000 0.984 490 G CA 0.441 45.545 45.100 0.007 0.000 0.633 490 G HN 0.841 nan 8.290 nan 0.000 0.525 491 S N -0.267 115.436 115.700 0.006 0.000 2.608 491 S HA 0.661 5.134 4.470 0.004 0.000 0.261 491 S C 0.060 174.666 174.600 0.011 0.000 1.314 491 S CA 0.740 58.944 58.200 0.006 0.000 0.992 491 S CB 1.788 64.989 63.200 0.002 0.000 0.935 491 S HN 0.678 nan 8.310 nan 0.000 0.564 492 T N 1.854 116.411 114.554 0.004 0.000 2.824 492 T HA 0.516 4.868 4.350 0.004 0.000 0.282 492 T C -0.817 173.885 174.700 0.003 0.000 0.993 492 T CA -0.555 61.549 62.100 0.008 0.000 0.967 492 T CB 1.162 70.020 68.868 -0.017 0.000 0.960 492 T HN 0.614 nan 8.240 nan 0.000 0.441 493 L N 3.421 124.680 121.223 0.059 0.000 2.307 493 L HA 0.752 5.095 4.340 0.004 0.000 0.282 493 L C 0.756 177.677 176.870 0.084 0.000 1.051 493 L CA 1.145 56.028 54.840 0.072 0.000 0.804 493 L CB 0.086 42.214 42.059 0.116 0.000 1.197 493 L HN 0.975 nan 8.230 nan 0.000 0.431 494 G N 3.939 112.716 108.800 -0.039 0.000 2.512 494 G HA2 -0.252 3.710 3.960 0.004 0.000 0.254 494 G HA3 -0.252 3.710 3.960 0.004 0.000 0.254 494 G C -0.673 173.980 174.900 -0.412 0.000 1.199 494 G CA 0.130 45.169 45.100 -0.101 0.000 0.941 494 G HN 0.892 nan 8.290 nan 0.000 0.569 495 D N 1.637 121.922 120.400 -0.191 0.000 2.412 495 D HA 0.563 5.205 4.640 0.004 0.000 0.224 495 D C -0.907 175.342 176.300 -0.085 0.000 1.093 495 D CA -1.999 51.877 54.000 -0.207 0.000 0.850 495 D CB 1.377 42.364 40.800 0.312 0.000 1.046 495 D HN -0.002 nan 8.370 nan 0.000 0.507 496 P HA -0.127 nan 4.420 nan 0.000 0.218 496 P C 1.025 178.339 177.300 0.023 0.000 1.146 496 P CA 1.016 64.094 63.100 -0.036 0.000 0.813 496 P CB 0.217 31.896 31.700 -0.034 0.000 0.778 497 A N -0.176 122.684 122.820 0.068 0.000 1.978 497 A HA -0.181 4.141 4.320 0.004 0.000 0.220 497 A C 1.762 179.406 177.584 0.100 0.000 1.170 497 A CA 1.624 53.722 52.037 0.102 0.000 0.636 497 A CB -1.032 18.061 19.000 0.155 0.000 0.810 497 A HN 0.180 nan 8.150 nan 0.000 0.448 498 N N -0.383 118.372 118.700 0.091 0.000 2.251 498 N HA 0.143 4.886 4.740 0.004 0.000 0.217 498 N C 1.124 176.662 175.510 0.047 0.000 1.124 498 N CA 0.280 53.389 53.050 0.098 0.000 0.843 498 N CB 0.601 39.160 38.487 0.120 0.000 1.024 498 N HN 0.237 nan 8.380 nan 0.000 0.501 499 V N 0.955 120.874 119.914 0.008 0.000 2.295 499 V HA -0.251 3.872 4.120 0.004 0.000 0.246 499 V C 2.605 178.668 176.094 -0.051 0.000 1.049 499 V CA 1.743 64.021 62.300 -0.036 0.000 1.024 499 V CB -0.381 31.430 31.823 -0.019 0.000 0.648 499 V HN 0.362 nan 8.190 nan 0.000 0.447 500 Q N -0.876 118.900 119.800 -0.040 0.000 2.050 500 Q HA -0.238 4.104 4.340 0.004 0.000 0.202 500 Q C 2.202 178.058 176.000 -0.240 0.000 0.980 500 Q CA 2.181 57.906 55.803 -0.129 0.000 0.840 500 Q CB -0.218 28.453 28.738 -0.111 0.000 0.898 500 Q HN 0.612 nan 8.270 nan 0.000 0.424 501 F N 1.033 120.789 119.950 -0.323 0.000 2.134 501 F HA -0.196 4.334 4.527 0.005 0.000 0.299 501 F C 2.141 177.811 175.800 -0.216 0.000 1.097 501 F CA 1.972 59.768 58.000 -0.341 0.000 1.264 501 F CB -0.568 38.324 39.000 -0.180 0.000 1.001 501 F HN 0.028 nan 8.300 nan 0.000 0.479 502 T N 0.154 114.591 114.554 -0.195 0.000 2.699 502 T HA -0.248 4.104 4.350 0.004 0.000 0.268 502 T C 1.731 176.318 174.700 -0.187 0.000 1.036 502 T CA 1.939 63.903 62.100 -0.227 0.000 1.147 502 T CB -0.413 68.347 68.868 -0.181 0.000 0.862 502 T HN 0.415 nan 8.240 nan 0.000 0.446 503 E N 0.402 120.500 120.200 -0.169 0.000 2.077 503 E HA -0.074 4.278 4.350 0.004 0.000 0.193 503 E C 2.179 178.673 176.600 -0.176 0.000 0.989 503 E CA 0.938 57.264 56.400 -0.122 0.000 0.800 503 E CB -0.294 29.338 29.700 -0.113 0.000 0.746 503 E HN 0.499 nan 8.360 nan 0.000 0.452 504 I N 0.573 120.964 120.570 -0.299 0.000 2.179 504 I HA -0.324 3.848 4.170 0.004 0.000 0.242 504 I C 2.461 178.400 176.117 -0.296 0.000 1.088 504 I CA 0.675 61.803 61.300 -0.288 0.000 1.357 504 I CB -0.310 37.495 38.000 -0.325 0.000 1.051 504 I HN 0.254 nan 8.210 nan 0.000 0.409 505 C N 0.856 119.878 119.300 -0.463 0.000 2.413 505 C HA -0.173 4.290 4.460 0.004 0.000 0.276 505 C C 2.751 177.719 174.990 -0.037 0.000 1.236 505 C CA 0.782 59.583 59.018 -0.362 0.000 1.735 505 C CB -0.871 26.528 27.740 -0.569 0.000 2.031 505 C HN 0.431 nan 8.230 nan 0.000 0.474 506 I N 0.141 120.748 120.570 0.060 0.000 2.179 506 I HA -0.265 3.908 4.170 0.004 0.000 0.242 506 I C 2.789 178.906 176.117 0.000 0.000 1.088 506 I CA 1.560 62.925 61.300 0.109 0.000 1.357 506 I CB -0.713 37.351 38.000 0.107 0.000 1.051 506 I HN 0.457 nan 8.210 nan 0.000 0.409 507 Q N 0.570 120.336 119.800 -0.057 0.000 2.135 507 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 507 Q C 2.017 177.956 176.000 -0.102 0.000 0.981 507 Q CA 1.363 57.113 55.803 -0.089 0.000 0.856 507 Q CB 0.088 28.754 28.738 -0.121 0.000 0.902 507 Q HN 0.476 nan 8.270 nan 0.000 0.425 508 Q N -1.459 118.277 119.800 -0.107 0.000 2.472 508 Q HA 0.024 4.367 4.340 0.004 0.000 0.208 508 Q C 1.069 177.021 176.000 -0.080 0.000 0.958 508 Q CA 1.098 56.834 55.803 -0.112 0.000 0.932 508 Q CB 0.876 29.527 28.738 -0.145 0.000 1.007 508 Q HN 0.612 nan 8.270 nan 0.000 0.508 509 G N -0.626 108.153 108.800 -0.036 0.000 2.227 509 G HA2 -0.188 3.774 3.960 0.004 0.000 0.168 509 G HA3 -0.188 3.774 3.960 0.004 0.000 0.168 509 G C -0.594 174.337 174.900 0.052 0.000 1.006 509 G CA -0.373 44.717 45.100 -0.017 0.000 0.684 509 G HN 0.252 nan 8.290 nan 0.000 0.489 510 W N 3.965 125.194 121.300 -0.118 0.000 2.308 510 W HA 0.594 5.257 4.660 0.004 0.000 0.324 510 W C 0.197 176.684 176.519 -0.053 0.000 1.387 510 W CA -0.665 56.626 57.345 -0.091 0.000 1.250 510 W CB 0.686 30.089 29.460 -0.096 0.000 1.257 510 W HN -0.111 nan 8.180 nan 0.000 0.554 511 K N 6.510 126.658 120.400 -0.420 0.000 2.262 511 K HA 0.346 4.668 4.320 0.004 0.000 0.288 511 K C -0.052 175.952 176.600 -0.993 0.000 1.090 511 K CA -0.146 55.838 56.287 -0.505 0.000 0.918 511 K CB 0.285 32.603 32.500 -0.302 0.000 1.139 511 K HN 0.505 nan 8.250 nan 0.000 0.462 512 A N 4.965 127.251 122.820 -0.890 0.000 2.366 512 A HA 0.331 4.654 4.320 0.004 0.000 0.272 512 A C -1.471 175.767 177.584 -0.577 0.000 1.135 512 A CA -1.105 50.296 52.037 -1.060 0.000 0.804 512 A CB 0.332 19.098 19.000 -0.390 0.000 1.064 512 A HN 0.351 nan 8.150 nan 0.000 0.499 513 P HA -0.006 nan 4.420 nan 0.000 0.229 513 P C -0.036 177.114 177.300 -0.250 0.000 1.160 513 P CA 0.155 63.117 63.100 -0.229 0.000 0.777 513 P CB 0.070 31.727 31.700 -0.071 0.000 0.814 514 R N -1.014 119.243 120.500 -0.405 0.000 3.205 514 R HA -0.107 4.236 4.340 0.004 0.000 0.249 514 R C 0.554 176.643 176.300 -0.352 0.000 0.937 514 R CA 0.318 55.935 56.100 -0.805 0.000 0.641 514 R CB -2.182 27.665 30.300 -0.756 0.000 1.114 514 R HN 0.346 nan 8.270 nan 0.000 0.451 515 G N -0.847 107.916 108.800 -0.061 0.000 3.013 515 G HA2 0.425 4.388 3.960 0.004 0.000 0.278 515 G HA3 0.425 4.388 3.960 0.004 0.000 0.278 515 G C 0.152 175.102 174.900 0.084 0.000 1.353 515 G CA -0.579 44.531 45.100 0.015 0.000 1.043 515 G HN 0.214 nan 8.290 nan 0.000 0.523 516 R N -1.514 118.958 120.500 -0.046 0.000 2.153 516 R HA 0.177 4.520 4.340 0.004 0.000 0.218 516 R C -0.028 175.915 176.300 -0.595 0.000 1.072 516 R CA 0.874 56.799 56.100 -0.292 0.000 0.990 516 R CB -0.113 29.917 30.300 -0.450 0.000 0.889 516 R HN 0.345 nan 8.270 nan 0.000 0.452 517 F N 1.138 121.085 119.950 -0.005 0.000 2.564 517 F HA 0.294 4.823 4.527 0.004 0.000 0.329 517 F C -1.064 174.727 175.800 -0.014 0.000 1.458 517 F CA -1.159 56.599 58.000 -0.403 0.000 1.117 517 F CB 0.919 39.482 39.000 -0.728 0.000 1.383 517 F HN -0.203 nan 8.300 nan 0.000 0.571 518 D N 1.688 122.315 120.400 0.378 0.000 2.280 518 D HA 0.219 4.862 4.640 0.004 0.000 0.243 518 D C 0.142 176.775 176.300 0.555 0.000 1.129 518 D CA -0.063 54.225 54.000 0.479 0.000 0.848 518 D CB 2.461 43.590 40.800 0.547 0.000 1.107 518 D HN -0.030 nan 8.370 nan 0.000 0.471 519 V N 3.481 123.668 119.914 0.455 0.000 2.529 519 V HA 0.005 4.128 4.120 0.004 0.000 0.292 519 V C 0.997 177.169 176.094 0.129 0.000 1.028 519 V CA -0.317 62.121 62.300 0.230 0.000 1.074 519 V CB 0.289 32.194 31.823 0.137 0.000 0.958 519 V HN 0.355 nan 8.190 nan 0.000 0.481 520 L N 8.286 129.475 121.223 -0.056 0.000 2.467 520 L HA 0.283 4.626 4.340 0.004 0.000 0.270 520 L C -1.699 174.985 176.870 -0.310 0.000 1.205 520 L CA -1.246 53.410 54.840 -0.307 0.000 0.828 520 L CB 0.546 42.529 42.059 -0.127 0.000 1.101 520 L HN 0.492 nan 8.230 nan 0.000 0.479 521 P HA 0.176 nan 4.420 nan 0.000 0.276 521 P C -0.889 176.338 177.300 -0.122 0.000 1.244 521 P CA -0.450 62.440 63.100 -0.351 0.000 0.801 521 P CB 0.764 32.100 31.700 -0.607 0.000 1.006 522 L N 1.282 122.513 121.223 0.014 0.000 2.395 522 L HA 0.313 4.656 4.340 0.004 0.000 0.269 522 L C 0.414 177.348 176.870 0.107 0.000 1.133 522 L CA -0.651 54.260 54.840 0.118 0.000 0.812 522 L CB 0.340 42.524 42.059 0.207 0.000 1.125 522 L HN 0.244 nan 8.230 nan 0.000 0.452 523 L N 4.730 126.050 121.223 0.161 0.000 2.372 523 L HA 0.545 4.887 4.340 0.004 0.000 0.273 523 L C -1.067 175.789 176.870 -0.023 0.000 0.989 523 L CA -0.016 54.833 54.840 0.016 0.000 0.841 523 L CB 1.173 43.265 42.059 0.055 0.000 1.225 523 L HN 0.366 nan 8.230 nan 0.000 0.414 524 L N 4.620 125.799 121.223 -0.074 0.000 2.381 524 L HA 0.576 4.919 4.340 0.004 0.000 0.274 524 L C -0.570 176.209 176.870 -0.151 0.000 0.988 524 L CA -0.544 54.280 54.840 -0.026 0.000 0.824 524 L CB 2.048 44.156 42.059 0.081 0.000 1.263 524 L HN 0.600 nan 8.230 nan 0.000 0.410 525 Q N 2.957 122.678 119.800 -0.132 0.000 2.333 525 Q HA 0.749 5.091 4.340 0.004 0.000 0.265 525 Q C -1.365 174.480 176.000 -0.258 0.000 0.989 525 Q CA -0.555 55.146 55.803 -0.170 0.000 0.842 525 Q CB 2.115 30.860 28.738 0.011 0.000 1.262 525 Q HN 0.768 nan 8.270 nan 0.000 0.451 526 A N 4.154 126.735 122.820 -0.399 0.000 2.330 526 A HA 0.382 4.704 4.320 0.004 0.000 0.327 526 A C 0.116 177.181 177.584 -0.865 0.000 1.155 526 A CA -0.423 51.052 52.037 -0.938 0.000 0.803 526 A CB 0.761 19.452 19.000 -0.514 0.000 1.208 526 A HN 1.133 nan 8.150 nan 0.000 0.477 527 N N 0.794 118.672 118.700 -1.370 0.000 2.708 527 N HA -0.257 4.486 4.740 0.004 0.000 0.249 527 N C 1.012 176.468 175.510 -0.091 0.000 1.097 527 N CA 1.301 54.110 53.050 -0.401 0.000 0.710 527 N CB -0.623 37.774 38.487 -0.150 0.000 1.032 527 N HN 2.192 nan 8.380 nan 0.000 0.551 528 G N -1.227 107.491 108.800 -0.136 0.000 2.189 528 G HA2 -0.329 3.634 3.960 0.004 0.000 0.267 528 G HA3 -0.329 3.634 3.960 0.004 0.000 0.267 528 G C 0.154 175.054 174.900 -0.000 0.000 0.975 528 G CA 0.547 45.616 45.100 -0.051 0.000 0.644 528 G HN 0.580 nan 8.290 nan 0.000 0.537 529 N N 1.311 119.982 118.700 -0.048 0.000 2.399 529 N HA 0.296 5.039 4.740 0.004 0.000 0.250 529 N C 0.000 175.481 175.510 -0.048 0.000 1.272 529 N CA -0.245 52.792 53.050 -0.021 0.000 0.928 529 N CB 0.330 38.790 38.487 -0.045 0.000 1.158 529 N HN 0.183 nan 8.380 nan 0.000 0.463 530 D N 1.332 121.706 120.400 -0.043 0.000 2.472 530 D HA 0.073 4.716 4.640 0.004 0.000 0.237 530 D C -1.831 174.248 176.300 -0.369 0.000 1.141 530 D CA -0.331 53.516 54.000 -0.254 0.000 0.875 530 D CB 0.053 40.873 40.800 0.034 0.000 1.192 530 D HN 0.291 nan 8.370 nan 0.000 0.450 531 P HA 0.156 nan 4.420 nan 0.000 0.274 531 P C -0.706 176.350 177.300 -0.406 0.000 1.237 531 P CA -0.275 62.438 63.100 -0.646 0.000 0.793 531 P CB 1.089 31.991 31.700 -1.330 0.000 0.977 532 E N 0.786 120.786 120.200 -0.333 0.000 2.238 532 E HA 0.448 4.801 4.350 0.004 0.000 0.267 532 E C -0.561 175.682 176.600 -0.596 0.000 0.887 532 E CA -0.971 55.175 56.400 -0.423 0.000 0.769 532 E CB 1.710 31.160 29.700 -0.417 0.000 1.187 532 E HN 0.355 nan 8.360 nan 0.000 0.416 533 L N 2.768 123.569 121.223 -0.703 0.000 2.326 533 L HA 0.440 4.782 4.340 0.004 0.000 0.278 533 L C -0.871 175.348 176.870 -1.085 0.000 1.092 533 L CA -0.127 54.339 54.840 -0.623 0.000 0.810 533 L CB 0.240 42.074 42.059 -0.376 0.000 1.153 533 L HN 0.445 nan 8.230 nan 0.000 0.439 534 F N 0.768 120.507 119.950 -0.350 0.000 2.578 534 F HA 0.337 4.866 4.527 0.004 0.000 0.311 534 F C -0.059 175.540 175.800 -0.335 0.000 1.094 534 F CA -0.683 56.975 58.000 -0.569 0.000 0.923 534 F CB 1.802 40.100 39.000 -1.170 0.000 1.230 534 F HN 0.353 nan 8.300 nan 0.000 0.450 535 Q N 3.386 123.147 119.800 -0.064 0.000 2.274 535 Q HA 0.515 4.857 4.340 0.004 0.000 0.256 535 Q C -0.673 175.497 176.000 0.284 0.000 0.927 535 Q CA -0.604 55.265 55.803 0.109 0.000 0.939 535 Q CB 1.017 29.845 28.738 0.150 0.000 1.201 535 Q HN 0.683 nan 8.270 nan 0.000 0.426 536 I N 6.679 127.432 120.570 0.306 0.000 2.683 536 I HA 0.036 4.209 4.170 0.004 0.000 0.286 536 I C -1.936 174.316 176.117 0.226 0.000 1.175 536 I CA -1.629 59.857 61.300 0.310 0.000 1.429 536 I CB 0.343 38.434 38.000 0.152 0.000 1.371 536 I HN 0.509 nan 8.210 nan 0.000 0.569 537 P HA 0.029 nan 4.420 nan 0.000 0.263 537 P C -1.993 175.372 177.300 0.109 0.000 1.195 537 P CA -0.840 62.349 63.100 0.148 0.000 0.762 537 P CB 0.138 31.903 31.700 0.108 0.000 0.799 538 P HA -0.236 nan 4.420 nan 0.000 0.217 538 P C 1.352 178.697 177.300 0.075 0.000 1.151 538 P CA 1.450 64.608 63.100 0.097 0.000 0.849 538 P CB -0.214 31.545 31.700 0.098 0.000 0.787 539 E N -0.667 119.571 120.200 0.064 0.000 2.338 539 E HA -0.130 4.223 4.350 0.004 0.000 0.197 539 E C 1.309 177.933 176.600 0.041 0.000 1.007 539 E CA 0.983 57.411 56.400 0.048 0.000 0.849 539 E CB -0.834 28.890 29.700 0.041 0.000 0.774 539 E HN 0.220 nan 8.360 nan 0.000 0.506 540 L N 0.972 122.221 121.223 0.044 0.000 2.567 540 L HA 0.111 4.454 4.340 0.004 0.000 0.225 540 L C 0.492 177.386 176.870 0.040 0.000 1.119 540 L CA 0.287 55.147 54.840 0.034 0.000 0.871 540 L CB 0.570 42.642 42.059 0.022 0.000 1.036 540 L HN -0.110 nan 8.230 nan 0.000 0.459 541 V N 1.580 121.523 119.914 0.048 0.000 2.320 541 V HA 0.214 4.337 4.120 0.004 0.000 0.265 541 V C -0.064 176.067 176.094 0.063 0.000 1.048 541 V CA -0.750 61.580 62.300 0.050 0.000 0.865 541 V CB 1.201 33.053 31.823 0.048 0.000 1.043 541 V HN -0.017 nan 8.190 nan 0.000 0.474 542 L N 5.779 127.043 121.223 0.067 0.000 2.331 542 L HA 0.518 4.861 4.340 0.004 0.000 0.278 542 L C 0.080 176.989 176.870 0.065 0.000 1.106 542 L CA 0.683 55.552 54.840 0.050 0.000 0.824 542 L CB 0.667 42.748 42.059 0.037 0.000 1.142 542 L HN 0.659 nan 8.230 nan 0.000 0.443 543 E N 3.194 123.411 120.200 0.028 0.000 2.312 543 E HA 0.623 4.975 4.350 0.004 0.000 0.267 543 E C -1.535 175.014 176.600 -0.084 0.000 0.894 543 E CA -0.989 55.427 56.400 0.026 0.000 0.773 543 E CB 2.553 32.307 29.700 0.090 0.000 1.241 543 E HN 0.374 nan 8.360 nan 0.000 0.432 544 V N 2.855 122.689 119.914 -0.135 0.000 2.444 544 V HA 0.325 4.447 4.120 0.004 0.000 0.294 544 V C -2.429 173.629 176.094 -0.061 0.000 1.022 544 V CA -2.101 60.072 62.300 -0.213 0.000 0.850 544 V CB 1.399 32.858 31.823 -0.607 0.000 0.992 544 V HN 0.540 nan 8.190 nan 0.000 0.426 545 P HA 0.265 nan 4.420 nan 0.000 0.271 545 P C -0.706 176.637 177.300 0.070 0.000 1.216 545 P CA -0.133 62.973 63.100 0.010 0.000 0.771 545 P CB 0.505 32.211 31.700 0.010 0.000 0.864 546 I N 4.566 125.220 120.570 0.140 0.000 2.342 546 I HA 0.356 4.529 4.170 0.004 0.000 0.291 546 I C 1.098 177.402 176.117 0.312 0.000 1.010 546 I CA -0.288 61.160 61.300 0.246 0.000 1.308 546 I CB 0.284 38.504 38.000 0.367 0.000 1.400 546 I HN 0.462 nan 8.210 nan 0.000 0.488 547 R N 5.195 125.846 120.500 0.251 0.000 2.855 547 R HA 0.526 4.869 4.340 0.004 0.000 0.266 547 R C -1.317 175.062 176.300 0.131 0.000 1.034 547 R CA -0.705 55.555 56.100 0.267 0.000 0.944 547 R CB 2.277 32.706 30.300 0.215 0.000 1.219 547 R HN 0.611 nan 8.270 nan 0.000 0.474 548 H N 1.404 120.416 119.070 -0.097 0.000 2.524 548 H HA 0.318 4.877 4.556 0.004 0.000 0.353 548 H C -1.798 173.260 175.328 -0.451 0.000 1.136 548 H CA -2.049 53.774 56.048 -0.376 0.000 1.193 548 H CB 2.628 32.066 29.762 -0.540 0.000 1.558 548 H HN 0.334 nan 8.280 nan 0.000 0.515 549 P HA -0.072 nan 4.420 nan 0.000 0.220 549 P C 0.573 177.547 177.300 -0.544 0.000 1.148 549 P CA 1.188 63.584 63.100 -1.174 0.000 0.803 549 P CB 0.769 31.580 31.700 -1.482 0.000 0.782 550 K N -1.903 118.264 120.400 -0.389 0.000 2.350 550 K HA 0.146 4.468 4.320 0.004 0.000 0.196 550 K C 0.219 176.695 176.600 -0.207 0.000 1.084 550 K CA 0.226 56.326 56.287 -0.312 0.000 0.967 550 K CB 0.257 32.454 32.500 -0.505 0.000 0.950 550 K HN 0.060 nan 8.250 nan 0.000 0.512 551 F N 1.990 121.874 119.950 -0.110 0.000 2.350 551 F HA 0.129 4.658 4.527 0.004 0.000 0.365 551 F C 1.065 176.553 175.800 -0.520 0.000 1.122 551 F CA -1.655 56.002 58.000 -0.571 0.000 1.139 551 F CB 0.979 39.169 39.000 -1.349 0.000 1.220 551 F HN -0.027 nan 8.300 nan 0.000 0.499 552 D N 3.604 123.952 120.400 -0.087 0.000 2.269 552 D HA -0.154 4.489 4.640 0.004 0.000 0.208 552 D C 1.943 178.291 176.300 0.081 0.000 0.963 552 D CA 0.942 54.955 54.000 0.021 0.000 0.864 552 D CB 0.012 40.864 40.800 0.086 0.000 0.936 552 D HN 0.634 nan 8.370 nan 0.000 0.505 553 W N -0.665 120.739 121.300 0.173 0.000 2.699 553 W HA -0.017 4.646 4.660 0.004 0.000 0.249 553 W C 1.075 177.664 176.519 0.116 0.000 1.280 553 W CA -0.463 56.942 57.345 0.101 0.000 1.345 553 W CB -1.133 28.343 29.460 0.028 0.000 1.128 553 W HN -0.074 nan 8.180 nan 0.000 0.642 554 F N 3.776 123.611 119.950 -0.192 0.000 2.186 554 F HA -0.180 4.349 4.527 0.004 0.000 0.299 554 F C 2.653 178.508 175.800 0.092 0.000 1.090 554 F CA 2.828 60.776 58.000 -0.086 0.000 1.307 554 F CB -0.197 38.632 39.000 -0.286 0.000 1.019 554 F HN -0.138 nan 8.300 nan 0.000 0.489 555 K N -0.715 119.839 120.400 0.257 0.000 2.209 555 K HA -0.168 4.155 4.320 0.004 0.000 0.204 555 K C 1.158 177.827 176.600 0.115 0.000 1.048 555 K CA 1.894 58.296 56.287 0.191 0.000 0.940 555 K CB -0.552 32.040 32.500 0.155 0.000 0.729 555 K HN 0.187 nan 8.250 nan 0.000 0.451 556 D N 1.153 121.624 120.400 0.120 0.000 2.363 556 D HA 0.005 4.648 4.640 0.004 0.000 0.226 556 D C 1.634 177.961 176.300 0.045 0.000 1.020 556 D CA 0.466 54.520 54.000 0.090 0.000 0.892 556 D CB 0.111 40.978 40.800 0.113 0.000 0.900 556 D HN 0.272 nan 8.370 nan 0.000 0.531 557 L N 0.117 121.331 121.223 -0.015 0.000 2.456 557 L HA -0.023 4.319 4.340 0.004 0.000 0.224 557 L C 1.631 178.496 176.870 -0.008 0.000 1.148 557 L CA 0.669 55.459 54.840 -0.083 0.000 0.825 557 L CB -0.524 41.353 42.059 -0.304 0.000 0.937 557 L HN 0.095 nan 8.230 nan 0.000 0.450 558 G N 0.654 109.474 108.800 0.033 0.000 2.198 558 G HA2 -0.290 3.673 3.960 0.004 0.000 0.260 558 G HA3 -0.290 3.673 3.960 0.004 0.000 0.260 558 G C 0.162 175.131 174.900 0.114 0.000 1.025 558 G CA -0.031 45.124 45.100 0.091 0.000 0.769 558 G HN 0.268 nan 8.290 nan 0.000 0.507 559 L N -0.304 120.930 121.223 0.017 0.000 2.371 559 L HA 0.648 4.990 4.340 0.004 0.000 0.272 559 L C 0.747 177.517 176.870 -0.167 0.000 1.124 559 L CA -0.059 54.726 54.840 -0.091 0.000 0.816 559 L CB 1.139 43.089 42.059 -0.182 0.000 1.129 559 L HN 0.502 nan 8.230 nan 0.000 0.448 560 K N 1.618 121.733 120.400 -0.475 0.000 2.533 560 K HA 0.533 4.856 4.320 0.004 0.000 0.272 560 K C -1.900 174.719 176.600 0.031 0.000 0.985 560 K CA -1.033 55.110 56.287 -0.240 0.000 0.876 560 K CB 2.423 34.725 32.500 -0.329 0.000 1.452 560 K HN 0.572 nan 8.250 nan 0.000 0.439 561 W N 1.989 123.286 121.300 -0.005 0.000 3.075 561 W HA 0.365 5.028 4.660 0.005 0.000 0.334 561 W C -1.260 175.348 176.519 0.148 0.000 1.243 561 W CA -0.891 56.520 57.345 0.110 0.000 1.170 561 W CB 1.799 31.218 29.460 -0.068 0.000 1.452 561 W HN 0.708 nan 8.180 nan 0.000 0.572 562 Y N 0.193 120.426 120.300 -0.112 0.000 2.307 562 Y HA 0.557 5.109 4.550 0.005 0.000 0.324 562 Y C 1.016 177.128 175.900 0.354 0.000 1.238 562 Y CA -0.034 58.070 58.100 0.007 0.000 1.280 562 Y CB 0.312 38.637 38.460 -0.225 0.000 1.248 562 Y HN 0.452 nan 8.280 nan 0.000 0.508 563 G N 1.492 110.516 108.800 0.374 0.000 2.421 563 G HA2 -0.073 3.890 3.960 0.004 0.000 0.217 563 G HA3 -0.073 3.890 3.960 0.004 0.000 0.217 563 G C -0.177 175.064 174.900 0.569 0.000 1.143 563 G CA 0.192 45.568 45.100 0.460 0.000 0.784 563 G HN 0.539 nan 8.290 nan 0.000 0.541 564 L N 2.460 123.979 121.223 0.493 0.000 2.277 564 L HA 0.487 4.830 4.340 0.004 0.000 0.284 564 L C -2.368 174.670 176.870 0.280 0.000 1.028 564 L CA -2.667 52.362 54.840 0.315 0.000 0.835 564 L CB 1.752 43.929 42.059 0.197 0.000 1.215 564 L HN -0.165 nan 8.230 nan 0.000 0.425 565 P HA 0.404 nan 4.420 nan 0.000 0.297 565 P C -1.453 175.758 177.300 -0.150 0.000 1.342 565 P CA -0.374 62.628 63.100 -0.163 0.000 0.801 565 P CB 1.517 32.691 31.700 -0.877 0.000 0.920 566 A N 4.238 126.970 122.820 -0.146 0.000 2.522 566 A HA 0.403 4.726 4.320 0.004 0.000 0.285 566 A C -0.441 176.919 177.584 -0.373 0.000 1.198 566 A CA -0.655 51.233 52.037 -0.250 0.000 0.742 566 A CB 0.826 19.699 19.000 -0.211 0.000 1.176 566 A HN 0.292 nan 8.150 nan 0.000 0.444 567 V N 3.050 122.596 119.914 -0.614 0.000 2.479 567 V HA 0.215 4.338 4.120 0.004 0.000 0.281 567 V C 1.223 176.875 176.094 -0.737 0.000 1.031 567 V CA 1.224 63.102 62.300 -0.704 0.000 1.038 567 V CB 0.980 32.257 31.823 -0.909 0.000 0.981 567 V HN 1.073 nan 8.190 nan 0.000 0.478 568 S N 2.053 117.521 115.700 -0.386 0.000 2.603 568 S HA 0.065 4.537 4.470 0.004 0.000 0.232 568 S C 0.834 175.369 174.600 -0.110 0.000 1.016 568 S CA -0.051 58.007 58.200 -0.235 0.000 0.976 568 S CB -0.084 63.020 63.200 -0.160 0.000 0.921 568 S HN 0.818 nan 8.310 nan 0.000 0.516 569 N N 0.976 119.612 118.700 -0.107 0.000 2.187 569 N HA 0.294 5.037 4.740 0.004 0.000 0.212 569 N C -0.050 175.481 175.510 0.036 0.000 1.152 569 N CA -0.310 52.719 53.050 -0.035 0.000 0.872 569 N CB -0.198 38.253 38.487 -0.060 0.000 1.025 569 N HN 0.359 nan 8.380 nan 0.000 0.514 570 M N 0.527 120.176 119.600 0.082 0.000 2.471 570 M HA 0.378 4.861 4.480 0.004 0.000 0.309 570 M C -0.520 175.921 176.300 0.235 0.000 1.186 570 M CA -0.903 54.504 55.300 0.178 0.000 1.008 570 M CB 2.173 34.913 32.600 0.234 0.000 1.551 570 M HN 0.030 nan 8.290 nan 0.000 0.477 571 L N 2.307 123.662 121.223 0.221 0.000 2.317 571 L HA 0.552 4.895 4.340 0.004 0.000 0.281 571 L C -1.447 175.563 176.870 0.233 0.000 1.024 571 L CA -0.987 53.973 54.840 0.201 0.000 0.810 571 L CB 1.389 43.511 42.059 0.104 0.000 1.240 571 L HN 0.576 nan 8.230 nan 0.000 0.427 572 L N 4.790 126.151 121.223 0.229 0.000 2.265 572 L HA 0.423 4.766 4.340 0.004 0.000 0.289 572 L C -0.401 176.497 176.870 0.048 0.000 1.033 572 L CA 0.191 55.054 54.840 0.039 0.000 0.814 572 L CB 1.268 43.353 42.059 0.043 0.000 1.203 572 L HN 0.699 nan 8.230 nan 0.000 0.423 573 E N 5.864 126.011 120.200 -0.088 0.000 2.109 573 E HA 0.463 4.816 4.350 0.004 0.000 0.278 573 E C -1.355 175.167 176.600 -0.130 0.000 0.954 573 E CA -0.413 55.944 56.400 -0.072 0.000 0.779 573 E CB 0.778 30.433 29.700 -0.076 0.000 1.093 573 E HN 0.722 nan 8.360 nan 0.000 0.401 574 I N 3.911 124.410 120.570 -0.117 0.000 2.439 574 I HA 0.314 4.486 4.170 0.004 0.000 0.283 574 I C 0.685 176.557 176.117 -0.407 0.000 1.023 574 I CA -0.583 60.511 61.300 -0.342 0.000 1.100 574 I CB 1.919 39.697 38.000 -0.369 0.000 1.238 574 I HN 0.874 nan 8.210 nan 0.000 0.445 575 G N 4.166 112.721 108.800 -0.409 0.000 2.249 575 G HA2 -0.128 3.834 3.960 0.004 0.000 0.273 575 G HA3 -0.128 3.834 3.960 0.004 0.000 0.273 575 G C 1.011 175.962 174.900 0.085 0.000 1.036 575 G CA 0.588 45.642 45.100 -0.076 0.000 0.824 575 G HN 1.524 nan 8.290 nan 0.000 0.504 576 G N -1.982 106.820 108.800 0.002 0.000 2.225 576 G HA2 -0.237 3.726 3.960 0.004 0.000 0.254 576 G HA3 -0.237 3.726 3.960 0.004 0.000 0.254 576 G C 0.532 175.395 174.900 -0.062 0.000 0.988 576 G CA 0.608 45.711 45.100 0.005 0.000 0.625 576 G HN 1.378 nan 8.290 nan 0.000 0.527 577 L N 0.596 121.734 121.223 -0.141 0.000 2.375 577 L HA 0.597 4.940 4.340 0.004 0.000 0.271 577 L C 0.353 177.020 176.870 -0.339 0.000 1.107 577 L CA -0.424 54.225 54.840 -0.319 0.000 0.806 577 L CB 1.020 42.769 42.059 -0.516 0.000 1.146 577 L HN 0.139 nan 8.230 nan 0.000 0.447 578 E N 2.387 122.325 120.200 -0.437 0.000 2.145 578 E HA 0.321 4.674 4.350 0.004 0.000 0.262 578 E C -1.454 174.905 176.600 -0.402 0.000 0.883 578 E CA -0.343 55.888 56.400 -0.282 0.000 0.748 578 E CB 1.340 30.948 29.700 -0.152 0.000 1.140 578 E HN 0.290 nan 8.360 nan 0.000 0.417 579 F N 2.087 122.014 119.950 -0.037 0.000 2.334 579 F HA 0.078 4.608 4.527 0.004 0.000 0.365 579 F C 1.564 177.406 175.800 0.069 0.000 1.124 579 F CA -0.405 57.598 58.000 0.004 0.000 1.166 579 F CB 0.917 39.904 39.000 -0.021 0.000 1.355 579 F HN 0.401 nan 8.300 nan 0.000 0.532 580 S N 1.231 117.044 115.700 0.188 0.000 2.522 580 S HA 0.300 4.773 4.470 0.004 0.000 0.227 580 S C 0.750 175.479 174.600 0.214 0.000 0.986 580 S CA 0.190 58.489 58.200 0.165 0.000 0.929 580 S CB 0.101 63.368 63.200 0.111 0.000 0.769 580 S HN 0.478 nan 8.310 nan 0.000 0.529 581 A N 0.982 123.982 122.820 0.300 0.000 2.466 581 A HA 0.591 4.914 4.320 0.004 0.000 0.291 581 A C -0.143 177.701 177.584 0.433 0.000 1.234 581 A CA -0.627 51.621 52.037 0.351 0.000 0.752 581 A CB 0.233 19.460 19.000 0.378 0.000 1.153 581 A HN 1.019 nan 8.150 nan 0.000 0.458 582 C N 0.511 120.017 119.300 0.343 0.000 3.235 582 C HA 0.469 4.932 4.460 0.004 0.000 0.198 582 C C -2.913 172.252 174.990 0.291 0.000 1.527 582 C CA -1.819 57.380 59.018 0.300 0.000 1.167 582 C CB -0.366 27.576 27.740 0.337 0.000 1.938 582 C HN 0.527 nan 8.230 nan 0.000 0.593 583 P HA 0.281 nan 4.420 nan 0.000 0.264 583 P C -0.556 176.794 177.300 0.083 0.000 1.193 583 P CA 1.040 64.120 63.100 -0.033 0.000 0.763 583 P CB 0.199 31.837 31.700 -0.105 0.000 0.810 584 F N -0.177 119.723 119.950 -0.083 0.000 2.588 584 F HA 0.785 5.315 4.527 0.004 0.000 0.314 584 F C -0.543 175.184 175.800 -0.122 0.000 1.069 584 F CA -1.184 56.776 58.000 -0.067 0.000 0.931 584 F CB 1.663 40.493 39.000 -0.283 0.000 1.260 584 F HN 0.358 nan 8.300 nan 0.000 0.465 585 S N 0.338 116.113 115.700 0.125 0.000 2.564 585 S HA 0.944 5.417 4.470 0.004 0.000 0.274 585 S C -0.709 173.846 174.600 -0.075 0.000 1.124 585 S CA -0.174 58.038 58.200 0.020 0.000 0.869 585 S CB 1.518 64.828 63.200 0.184 0.000 1.105 585 S HN 1.419 nan 8.310 nan 0.000 0.472 586 G N 0.190 108.897 108.800 -0.155 0.000 3.366 586 G HA2 0.757 4.720 3.960 0.004 0.000 0.179 586 G HA3 0.757 4.720 3.960 0.004 0.000 0.179 586 G C -1.454 173.445 174.900 -0.002 0.000 1.143 586 G CA -0.402 44.534 45.100 -0.274 0.000 0.810 586 G HN 1.073 nan 8.290 nan 0.000 0.697 587 W N -1.781 119.514 121.300 -0.008 0.000 3.062 587 W HA 0.789 5.451 4.660 0.004 0.000 0.336 587 W C -1.483 175.023 176.519 -0.022 0.000 1.224 587 W CA -2.092 55.263 57.345 0.016 0.000 1.159 587 W CB 0.510 30.027 29.460 0.095 0.000 1.454 587 W HN 0.437 nan 8.180 nan 0.000 0.569 588 Y N 2.451 122.929 120.300 0.297 0.000 2.336 588 Y HA 0.246 4.798 4.550 0.004 0.000 0.331 588 Y C 0.956 176.909 175.900 0.088 0.000 1.211 588 Y CA -0.545 57.603 58.100 0.080 0.000 1.346 588 Y CB 1.183 39.575 38.460 -0.112 0.000 1.271 588 Y HN 0.378 nan 8.280 nan 0.000 0.538 589 M N 2.561 122.304 119.600 0.238 0.000 2.233 589 M HA 0.305 4.788 4.480 0.004 0.000 0.355 589 M C 1.099 177.398 176.300 -0.000 0.000 1.191 589 M CA 0.041 55.416 55.300 0.124 0.000 1.101 589 M CB 1.198 33.851 32.600 0.088 0.000 1.592 589 M HN 0.888 nan 8.290 nan 0.000 0.461 590 G N 1.190 109.949 108.800 -0.068 0.000 2.450 590 G HA2 -0.222 3.741 3.960 0.004 0.000 0.220 590 G HA3 -0.222 3.741 3.960 0.004 0.000 0.220 590 G C 1.169 175.921 174.900 -0.245 0.000 1.130 590 G CA 1.408 46.380 45.100 -0.214 0.000 0.760 590 G HN 0.883 nan 8.290 nan 0.000 0.557 591 T N -0.629 113.818 114.554 -0.178 0.000 2.881 591 T HA -0.056 4.297 4.350 0.004 0.000 0.270 591 T C 1.911 176.459 174.700 -0.255 0.000 1.068 591 T CA 1.541 63.496 62.100 -0.240 0.000 1.131 591 T CB -0.274 68.417 68.868 -0.295 0.000 0.871 591 T HN 0.511 nan 8.240 nan 0.000 0.479 592 E N 1.013 121.086 120.200 -0.213 0.000 2.085 592 E HA -0.070 4.282 4.350 0.004 0.000 0.194 592 E C 2.076 178.420 176.600 -0.426 0.000 0.994 592 E CA 1.487 57.771 56.400 -0.195 0.000 0.801 592 E CB -0.357 29.370 29.700 0.044 0.000 0.743 592 E HN 0.605 nan 8.360 nan 0.000 0.453 593 I N 0.200 120.346 120.570 -0.708 0.000 2.296 593 I HA -0.052 4.121 4.170 0.004 0.000 0.242 593 I C 2.592 178.177 176.117 -0.887 0.000 1.087 593 I CA 0.976 61.578 61.300 -1.163 0.000 1.393 593 I CB -0.459 36.667 38.000 -1.456 0.000 1.093 593 I HN 0.096 nan 8.210 nan 0.000 0.421 594 G N 0.485 108.974 108.800 -0.519 0.000 2.408 594 G HA2 -0.101 3.861 3.960 0.004 0.000 0.217 594 G HA3 -0.101 3.861 3.960 0.004 0.000 0.217 594 G C 1.619 176.456 174.900 -0.105 0.000 1.150 594 G CA 0.829 45.811 45.100 -0.196 0.000 0.776 594 G HN 0.205 nan 8.290 nan 0.000 0.542 595 V N 0.363 120.170 119.914 -0.179 0.000 2.341 595 V HA 0.048 4.171 4.120 0.004 0.000 0.240 595 V C 2.833 178.857 176.094 -0.118 0.000 1.035 595 V CA 1.078 63.300 62.300 -0.129 0.000 1.033 595 V CB -0.285 31.435 31.823 -0.172 0.000 0.678 595 V HN 0.129 nan 8.190 nan 0.000 0.464 596 R N 0.512 120.908 120.500 -0.173 0.000 2.055 596 R HA -0.021 4.322 4.340 0.004 0.000 0.226 596 R C 1.949 178.189 176.300 -0.100 0.000 1.135 596 R CA 1.420 57.443 56.100 -0.128 0.000 0.959 596 R CB -1.010 29.206 30.300 -0.139 0.000 0.854 596 R HN 0.470 nan 8.270 nan 0.000 0.431 597 D N 0.012 120.261 120.400 -0.253 0.000 2.149 597 D HA -0.103 4.539 4.640 0.004 0.000 0.201 597 D C 1.996 178.289 176.300 -0.011 0.000 0.972 597 D CA 1.194 55.044 54.000 -0.250 0.000 0.835 597 D CB -0.175 40.096 40.800 -0.883 0.000 0.966 597 D HN 0.348 nan 8.370 nan 0.000 0.476 598 Y N -0.530 119.699 120.300 -0.117 0.000 2.397 598 Y HA 0.005 4.558 4.550 0.004 0.000 0.292 598 Y C 2.247 178.202 175.900 0.092 0.000 1.115 598 Y CA 0.136 58.254 58.100 0.029 0.000 1.208 598 Y CB 0.388 38.839 38.460 -0.015 0.000 1.046 598 Y HN 0.005 nan 8.280 nan 0.000 0.552 599 C N -0.815 118.596 119.300 0.185 0.000 3.065 599 C HA 0.155 4.617 4.460 0.004 0.000 0.285 599 C C 0.204 175.242 174.990 0.080 0.000 1.257 599 C CA -0.684 58.411 59.018 0.128 0.000 1.691 599 C CB -0.661 27.129 27.740 0.083 0.000 2.089 599 C HN 0.241 nan 8.230 nan 0.000 0.630 600 D N 1.620 122.059 120.400 0.064 0.000 2.488 600 D HA -0.017 4.626 4.640 0.004 0.000 0.238 600 D C 0.851 177.192 176.300 0.069 0.000 1.138 600 D CA 0.601 54.628 54.000 0.046 0.000 0.873 600 D CB 0.308 41.131 40.800 0.039 0.000 1.183 600 D HN 0.402 nan 8.370 nan 0.000 0.458 601 N N 0.123 118.851 118.700 0.047 0.000 2.205 601 N HA -0.179 4.564 4.740 0.004 0.000 0.186 601 N C 1.303 176.843 175.510 0.050 0.000 1.015 601 N CA 1.044 54.124 53.050 0.051 0.000 0.862 601 N CB 0.086 38.594 38.487 0.036 0.000 0.986 601 N HN 0.312 nan 8.380 nan 0.000 0.429 602 S N -0.387 115.340 115.700 0.046 0.000 2.593 602 S HA 0.237 4.710 4.470 0.004 0.000 0.217 602 S C 0.929 175.558 174.600 0.050 0.000 0.966 602 S CA -0.241 57.983 58.200 0.041 0.000 0.914 602 S CB 0.366 63.588 63.200 0.038 0.000 0.776 602 S HN 0.087 nan 8.310 nan 0.000 0.523 603 R N 0.097 120.644 120.500 0.078 0.000 3.006 603 R HA 0.399 4.741 4.340 0.004 0.000 0.150 603 R C 0.698 177.062 176.300 0.107 0.000 1.285 603 R CA -0.523 55.648 56.100 0.119 0.000 0.813 603 R CB -1.039 29.384 30.300 0.205 0.000 1.582 603 R HN 0.274 nan 8.270 nan 0.000 0.441 604 Y N 1.615 122.047 120.300 0.220 0.000 2.509 604 Y HA 0.003 4.556 4.550 0.004 0.000 0.293 604 Y C 0.658 176.651 175.900 0.155 0.000 1.133 604 Y CA 1.094 59.331 58.100 0.228 0.000 1.283 604 Y CB -0.263 38.425 38.460 0.380 0.000 1.001 604 Y HN 0.547 nan 8.280 nan 0.000 0.555 605 N N 0.940 119.793 118.700 0.255 0.000 2.688 605 N HA -0.222 4.520 4.740 0.004 0.000 0.258 605 N C 0.532 176.138 175.510 0.159 0.000 1.016 605 N CA 0.358 53.507 53.050 0.166 0.000 0.747 605 N CB -0.997 37.555 38.487 0.108 0.000 0.895 605 N HN 0.626 nan 8.380 nan 0.000 0.543 606 I N -2.757 117.918 120.570 0.175 0.000 3.793 606 I HA 0.064 4.236 4.170 0.004 0.000 0.315 606 I C 1.772 177.968 176.117 0.132 0.000 1.275 606 I CA -0.283 61.090 61.300 0.122 0.000 1.214 606 I CB -0.017 38.017 38.000 0.057 0.000 1.018 606 I HN 0.199 nan 8.210 nan 0.000 0.439 607 L N 1.243 122.565 121.223 0.165 0.000 2.013 607 L HA -0.199 4.144 4.340 0.004 0.000 0.212 607 L C 2.706 179.754 176.870 0.297 0.000 1.073 607 L CA 1.834 56.803 54.840 0.216 0.000 0.753 607 L CB -0.514 41.651 42.059 0.176 0.000 0.890 607 L HN 0.363 nan 8.230 nan 0.000 0.432 608 E N -0.459 119.899 120.200 0.262 0.000 2.051 608 E HA -0.289 4.064 4.350 0.004 0.000 0.192 608 E C 2.069 178.682 176.600 0.020 0.000 0.991 608 E CA 1.391 57.889 56.400 0.164 0.000 0.799 608 E CB -0.052 29.707 29.700 0.099 0.000 0.748 608 E HN 0.474 nan 8.360 nan 0.000 0.449 609 E N 0.523 120.731 120.200 0.014 0.000 2.051 609 E HA -0.178 4.175 4.350 0.004 0.000 0.192 609 E C 2.176 178.722 176.600 -0.089 0.000 0.991 609 E CA 1.170 57.536 56.400 -0.055 0.000 0.799 609 E CB 0.180 29.855 29.700 -0.040 0.000 0.748 609 E HN 0.023 nan 8.360 nan 0.000 0.449 610 V N 1.195 121.113 119.914 0.008 0.000 2.295 610 V HA -0.283 3.840 4.120 0.004 0.000 0.246 610 V C 2.450 178.552 176.094 0.013 0.000 1.049 610 V CA 1.899 64.246 62.300 0.078 0.000 1.024 610 V CB -0.821 31.160 31.823 0.263 0.000 0.648 610 V HN 0.437 nan 8.190 nan 0.000 0.447 611 A N -0.650 122.215 122.820 0.075 0.000 1.933 611 A HA -0.229 4.094 4.320 0.004 0.000 0.218 611 A C 2.303 179.786 177.584 -0.169 0.000 1.175 611 A CA 1.878 53.938 52.037 0.038 0.000 0.628 611 A CB -0.443 18.677 19.000 0.201 0.000 0.814 611 A HN 0.528 nan 8.150 nan 0.000 0.444 612 K N -0.357 119.907 120.400 -0.227 0.000 2.063 612 K HA -0.145 4.177 4.320 0.004 0.000 0.208 612 K C 1.892 178.264 176.600 -0.380 0.000 1.048 612 K CA 1.468 57.584 56.287 -0.285 0.000 0.928 612 K CB -0.092 32.260 32.500 -0.247 0.000 0.713 612 K HN 0.208 nan 8.250 nan 0.000 0.442 613 K N 0.299 120.371 120.400 -0.547 0.000 2.155 613 K HA -0.022 4.301 4.320 0.004 0.000 0.203 613 K C 1.856 177.865 176.600 -0.984 0.000 1.052 613 K CA 1.126 56.823 56.287 -0.983 0.000 0.948 613 K CB -0.031 31.453 32.500 -1.692 0.000 0.728 613 K HN 0.238 nan 8.250 nan 0.000 0.448 614 M N 0.301 119.541 119.600 -0.600 0.000 2.619 614 M HA -0.075 4.408 4.480 0.004 0.000 0.251 614 M C -0.291 175.875 176.300 -0.223 0.000 1.106 614 M CA 0.394 55.494 55.300 -0.333 0.000 1.086 614 M CB -0.163 32.364 32.600 -0.121 0.000 1.465 614 M HN 0.042 nan 8.290 nan 0.000 0.506 615 D N 1.296 121.549 120.400 -0.245 0.000 2.723 615 D HA -0.156 4.487 4.640 0.004 0.000 0.236 615 D C -0.857 175.373 176.300 -0.116 0.000 1.138 615 D CA 0.392 54.285 54.000 -0.178 0.000 0.676 615 D CB -0.952 39.759 40.800 -0.149 0.000 1.069 615 D HN 0.285 nan 8.370 nan 0.000 0.430 616 L N 0.033 121.192 121.223 -0.106 0.000 2.436 616 L HA 0.263 4.605 4.340 0.004 0.000 0.265 616 L C 1.065 177.870 176.870 -0.109 0.000 1.168 616 L CA -0.532 54.283 54.840 -0.041 0.000 0.815 616 L CB 0.493 42.590 42.059 0.064 0.000 1.109 616 L HN 0.090 nan 8.230 nan 0.000 0.462 617 D N 2.526 122.896 120.400 -0.049 0.000 2.346 617 D HA 0.109 4.751 4.640 0.004 0.000 0.260 617 D C 0.307 176.502 176.300 -0.175 0.000 1.252 617 D CA 0.274 54.224 54.000 -0.083 0.000 0.895 617 D CB 0.941 41.736 40.800 -0.008 0.000 1.097 617 D HN 0.380 nan 8.370 nan 0.000 0.489 618 M N 3.033 122.397 119.600 -0.393 0.000 2.356 618 M HA 0.169 4.651 4.480 0.004 0.000 0.262 618 M C 1.666 177.757 176.300 -0.347 0.000 1.097 618 M CA -0.219 54.598 55.300 -0.804 0.000 0.991 618 M CB 0.648 32.573 32.600 -1.126 0.000 1.450 618 M HN 0.175 nan 8.290 nan 0.000 0.495 619 R N 1.751 122.165 120.500 -0.144 0.000 2.115 619 R HA -0.005 4.338 4.340 0.004 0.000 0.226 619 R C 0.053 176.380 176.300 0.045 0.000 1.100 619 R CA 0.904 56.976 56.100 -0.047 0.000 0.980 619 R CB 0.050 30.327 30.300 -0.038 0.000 0.875 619 R HN 0.350 nan 8.270 nan 0.000 0.445 620 K N -0.430 120.036 120.400 0.109 0.000 2.427 620 K HA 0.228 4.550 4.320 0.004 0.000 0.252 620 K C 0.365 177.129 176.600 0.273 0.000 0.931 620 K CA -0.414 55.968 56.287 0.158 0.000 0.793 620 K CB 1.901 34.459 32.500 0.096 0.000 1.211 620 K HN -0.165 nan 8.250 nan 0.000 0.426 621 T N -2.041 112.648 114.554 0.226 0.000 2.929 621 T HA -0.197 4.156 4.350 0.004 0.000 0.271 621 T C 1.689 176.427 174.700 0.064 0.000 1.085 621 T CA 1.643 63.825 62.100 0.135 0.000 1.125 621 T CB -0.436 68.448 68.868 0.028 0.000 0.874 621 T HN 0.618 nan 8.240 nan 0.000 0.494 622 S N 1.746 117.496 115.700 0.083 0.000 2.561 622 S HA -0.006 4.467 4.470 0.004 0.000 0.225 622 S C 2.065 176.707 174.600 0.070 0.000 0.977 622 S CA 0.559 58.791 58.200 0.053 0.000 0.926 622 S CB -0.691 62.536 63.200 0.044 0.000 0.769 622 S HN 0.749 nan 8.310 nan 0.000 0.533 623 S N 1.865 117.639 115.700 0.124 0.000 2.555 623 S HA 0.179 4.651 4.470 0.004 0.000 0.230 623 S C 0.942 175.618 174.600 0.127 0.000 0.978 623 S CA 0.175 58.456 58.200 0.135 0.000 0.934 623 S CB -1.050 62.262 63.200 0.187 0.000 0.766 623 S HN 0.624 nan 8.310 nan 0.000 0.533 624 L N 0.718 121.984 121.223 0.072 0.000 3.634 624 L HA -0.177 4.166 4.340 0.004 0.000 0.423 624 L C 1.610 178.489 176.870 0.016 0.000 1.253 624 L CA 0.704 55.535 54.840 -0.014 0.000 0.885 624 L CB -2.479 39.579 42.059 -0.000 0.000 1.789 624 L HN 0.759 nan 8.230 nan 0.000 0.904 625 W N 0.002 121.314 121.300 0.021 0.000 2.363 625 W HA -0.125 4.537 4.660 0.004 0.000 0.296 625 W C 1.690 178.228 176.519 0.032 0.000 1.212 625 W CA 1.263 58.622 57.345 0.022 0.000 1.260 625 W CB -0.610 28.855 29.460 0.009 0.000 1.131 625 W HN 0.283 nan 8.180 nan 0.000 0.530 626 K N 1.113 121.085 120.400 -0.714 0.000 2.057 626 K HA -0.149 4.174 4.320 0.004 0.000 0.206 626 K C 1.515 177.996 176.600 -0.198 0.000 1.050 626 K CA 2.282 58.201 56.287 -0.614 0.000 0.935 626 K CB -0.390 31.597 32.500 -0.856 0.000 0.715 626 K HN 0.053 nan 8.250 nan 0.000 0.439 627 D N 0.910 121.207 120.400 -0.171 0.000 2.104 627 D HA -0.168 4.474 4.640 0.004 0.000 0.194 627 D C 2.033 178.346 176.300 0.020 0.000 0.994 627 D CA 1.158 55.120 54.000 -0.064 0.000 0.830 627 D CB -0.056 40.710 40.800 -0.058 0.000 0.959 627 D HN 0.198 nan 8.370 nan 0.000 0.452 628 Q N 0.006 119.844 119.800 0.064 0.000 2.050 628 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 628 Q C 2.324 178.423 176.000 0.165 0.000 0.980 628 Q CA 1.326 57.203 55.803 0.123 0.000 0.840 628 Q CB -0.186 28.642 28.738 0.150 0.000 0.898 628 Q HN 0.320 nan 8.270 nan 0.000 0.424 629 A N 0.809 123.743 122.820 0.190 0.000 1.933 629 A HA -0.181 4.141 4.320 0.004 0.000 0.218 629 A C 2.035 179.741 177.584 0.204 0.000 1.175 629 A CA 1.062 53.241 52.037 0.237 0.000 0.628 629 A CB -0.640 18.527 19.000 0.279 0.000 0.814 629 A HN 0.344 nan 8.150 nan 0.000 0.444 630 L N 0.083 121.382 121.223 0.126 0.000 2.013 630 L HA -0.164 4.179 4.340 0.004 0.000 0.212 630 L C 2.421 179.348 176.870 0.095 0.000 1.073 630 L CA 2.106 56.999 54.840 0.089 0.000 0.753 630 L CB -0.527 41.541 42.059 0.015 0.000 0.890 630 L HN 0.183 nan 8.230 nan 0.000 0.432 631 V N -0.418 119.555 119.914 0.099 0.000 2.358 631 V HA -0.215 3.908 4.120 0.004 0.000 0.246 631 V C 2.598 178.773 176.094 0.135 0.000 1.047 631 V CA 1.704 64.066 62.300 0.104 0.000 1.035 631 V CB -0.749 31.136 31.823 0.104 0.000 0.658 631 V HN 0.443 nan 8.190 nan 0.000 0.452 632 E N 0.082 120.400 120.200 0.196 0.000 2.110 632 E HA -0.178 4.175 4.350 0.004 0.000 0.193 632 E C 2.139 178.849 176.600 0.184 0.000 0.988 632 E CA 1.351 57.907 56.400 0.260 0.000 0.804 632 E CB -0.325 29.587 29.700 0.354 0.000 0.745 632 E HN 0.586 nan 8.360 nan 0.000 0.458 633 I N 1.617 122.308 120.570 0.202 0.000 2.252 633 I HA -0.247 3.926 4.170 0.004 0.000 0.245 633 I C 2.137 178.309 176.117 0.090 0.000 1.102 633 I CA 0.852 62.272 61.300 0.199 0.000 1.385 633 I CB -0.250 37.950 38.000 0.333 0.000 1.064 633 I HN 0.059 nan 8.210 nan 0.000 0.414 634 N N 0.780 119.523 118.700 0.072 0.000 2.188 634 N HA -0.092 4.651 4.740 0.004 0.000 0.184 634 N C 2.016 177.528 175.510 0.004 0.000 1.018 634 N CA 1.272 54.334 53.050 0.020 0.000 0.858 634 N CB -0.033 38.459 38.487 0.008 0.000 0.989 634 N HN 0.345 nan 8.380 nan 0.000 0.426 635 I N 1.471 122.040 120.570 -0.001 0.000 2.208 635 I HA -0.262 3.911 4.170 0.004 0.000 0.245 635 I C 2.464 178.493 176.117 -0.147 0.000 1.097 635 I CA 0.975 62.227 61.300 -0.080 0.000 1.363 635 I CB -0.265 37.656 38.000 -0.132 0.000 1.051 635 I HN 0.071 nan 8.210 nan 0.000 0.413 636 A N 0.226 122.934 122.820 -0.186 0.000 1.902 636 A HA -0.137 4.186 4.320 0.004 0.000 0.217 636 A C 2.429 180.002 177.584 -0.018 0.000 1.181 636 A CA 1.581 53.475 52.037 -0.238 0.000 0.623 636 A CB -0.900 17.666 19.000 -0.724 0.000 0.818 636 A HN 0.235 nan 8.150 nan 0.000 0.443 637 V N 0.130 120.052 119.914 0.014 0.000 2.261 637 V HA -0.277 3.845 4.120 0.004 0.000 0.246 637 V C 2.597 178.725 176.094 0.056 0.000 1.047 637 V CA 2.108 64.444 62.300 0.059 0.000 1.015 637 V CB -0.793 30.984 31.823 -0.076 0.000 0.642 637 V HN 0.576 nan 8.190 nan 0.000 0.446 638 L N -1.391 119.834 121.223 0.003 0.000 2.017 638 L HA -0.219 4.124 4.340 0.004 0.000 0.208 638 L C 2.505 179.430 176.870 0.090 0.000 1.073 638 L CA 2.085 56.938 54.840 0.022 0.000 0.745 638 L CB -0.787 41.279 42.059 0.012 0.000 0.894 638 L HN 0.402 nan 8.230 nan 0.000 0.432 639 Y N 0.663 120.927 120.300 -0.060 0.000 2.165 639 Y HA -0.299 4.254 4.550 0.004 0.000 0.286 639 Y C 2.751 178.645 175.900 -0.009 0.000 1.155 639 Y CA 1.750 59.804 58.100 -0.077 0.000 1.164 639 Y CB -0.305 38.042 38.460 -0.188 0.000 0.978 639 Y HN 0.088 nan 8.280 nan 0.000 0.513 640 S N 0.058 115.748 115.700 -0.017 0.000 2.348 640 S HA -0.164 4.309 4.470 0.004 0.000 0.221 640 S C 1.797 176.375 174.600 -0.037 0.000 1.033 640 S CA 1.484 59.643 58.200 -0.068 0.000 1.010 640 S CB -0.797 62.468 63.200 0.108 0.000 0.891 640 S HN 0.429 nan 8.310 nan 0.000 0.442 641 F N 2.095 121.989 119.950 -0.093 0.000 2.102 641 F HA -0.126 4.404 4.527 0.005 0.000 0.298 641 F C 2.700 178.441 175.800 -0.099 0.000 1.105 641 F CA 1.212 59.175 58.000 -0.061 0.000 1.239 641 F CB -0.741 38.250 39.000 -0.016 0.000 0.991 641 F HN 0.228 nan 8.300 nan 0.000 0.474 642 Q N -0.683 119.154 119.800 0.062 0.000 2.084 642 Q HA -0.170 4.173 4.340 0.004 0.000 0.202 642 Q C 2.352 178.277 176.000 -0.126 0.000 0.978 642 Q CA 1.848 57.632 55.803 -0.032 0.000 0.844 642 Q CB -0.450 28.271 28.738 -0.028 0.000 0.898 642 Q HN 0.272 nan 8.270 nan 0.000 0.426 643 S N 1.057 116.600 115.700 -0.262 0.000 2.399 643 S HA -0.123 4.350 4.470 0.004 0.000 0.231 643 S C 0.944 175.427 174.600 -0.196 0.000 1.022 643 S CA 1.274 59.287 58.200 -0.311 0.000 0.983 643 S CB -0.083 62.779 63.200 -0.563 0.000 0.803 643 S HN 0.320 nan 8.310 nan 0.000 0.480 644 D N 0.536 120.831 120.400 -0.175 0.000 2.339 644 D HA 0.148 4.791 4.640 0.004 0.000 0.217 644 D C 0.049 176.281 176.300 -0.113 0.000 1.050 644 D CA 0.117 54.029 54.000 -0.146 0.000 0.856 644 D CB 0.002 40.691 40.800 -0.185 0.000 0.922 644 D HN 0.304 nan 8.370 nan 0.000 0.518 645 K N -0.532 119.814 120.400 -0.090 0.000 3.125 645 K HA -0.131 4.191 4.320 0.004 0.000 0.268 645 K C -0.760 175.810 176.600 -0.051 0.000 1.078 645 K CA 0.102 56.350 56.287 -0.065 0.000 0.775 645 K CB -1.913 30.548 32.500 -0.064 0.000 1.253 645 K HN 0.030 nan 8.250 nan 0.000 0.486 646 V N 1.281 121.176 119.914 -0.031 0.000 2.398 646 V HA 0.142 4.265 4.120 0.004 0.000 0.286 646 V C 0.864 177.049 176.094 0.152 0.000 1.026 646 V CA -0.653 61.664 62.300 0.027 0.000 0.868 646 V CB 1.826 33.591 31.823 -0.097 0.000 0.982 646 V HN 0.225 nan 8.190 nan 0.000 0.443 647 T N 6.589 121.189 114.554 0.077 0.000 2.908 647 T HA 0.401 4.754 4.350 0.004 0.000 0.301 647 T C -0.232 174.543 174.700 0.124 0.000 1.019 647 T CA 0.853 62.921 62.100 -0.053 0.000 1.152 647 T CB 0.074 68.752 68.868 -0.315 0.000 0.966 647 T HN 0.570 nan 8.240 nan 0.000 0.540 648 I N 2.364 122.948 120.570 0.024 0.000 2.984 648 I HA 0.643 4.816 4.170 0.004 0.000 0.303 648 I C -1.548 174.603 176.117 0.056 0.000 1.381 648 I CA -0.995 60.354 61.300 0.082 0.000 0.988 648 I CB 2.030 40.003 38.000 -0.045 0.000 1.307 648 I HN 0.441 nan 8.210 nan 0.000 0.460 649 V N 4.471 124.477 119.914 0.153 0.000 2.789 649 V HA 0.482 4.605 4.120 0.004 0.000 0.311 649 V C -1.241 174.911 176.094 0.098 0.000 1.073 649 V CA -0.317 62.069 62.300 0.143 0.000 0.921 649 V CB 2.265 34.255 31.823 0.278 0.000 1.009 649 V HN 0.875 nan 8.190 nan 0.000 0.426 650 D N 3.781 124.219 120.400 0.064 0.000 2.344 650 D HA 0.191 4.834 4.640 0.004 0.000 0.244 650 D C 1.248 177.561 176.300 0.020 0.000 1.134 650 D CA 0.128 54.153 54.000 0.042 0.000 0.930 650 D CB 0.558 41.356 40.800 -0.004 0.000 1.175 650 D HN 0.743 nan 8.370 nan 0.000 0.437 651 H N 0.547 119.567 119.070 -0.084 0.000 2.456 651 H HA -0.152 4.407 4.556 0.004 0.000 0.296 651 H C 1.008 176.236 175.328 -0.167 0.000 1.079 651 H CA 1.342 57.301 56.048 -0.148 0.000 1.322 651 H CB -0.629 28.992 29.762 -0.234 0.000 1.388 651 H HN 0.542 nan 8.280 nan 0.000 0.538 652 H N 1.277 120.128 119.070 -0.364 0.000 2.299 652 H HA -0.028 4.531 4.556 0.004 0.000 0.302 652 H C 2.425 177.732 175.328 -0.035 0.000 1.078 652 H CA 1.506 57.454 56.048 -0.168 0.000 1.323 652 H CB -0.096 29.542 29.762 -0.206 0.000 1.381 652 H HN 0.341 nan 8.280 nan 0.000 0.498 653 S N 0.826 116.580 115.700 0.090 0.000 2.359 653 S HA -0.144 4.329 4.470 0.004 0.000 0.224 653 S C 2.485 177.158 174.600 0.121 0.000 1.035 653 S CA 1.031 59.288 58.200 0.095 0.000 1.018 653 S CB -0.364 62.884 63.200 0.080 0.000 0.876 653 S HN 0.545 nan 8.310 nan 0.000 0.448 654 A N 1.605 124.496 122.820 0.120 0.000 1.902 654 A HA -0.129 4.193 4.320 0.004 0.000 0.217 654 A C 2.454 180.142 177.584 0.174 0.000 1.181 654 A CA 2.144 54.272 52.037 0.152 0.000 0.623 654 A CB -1.338 17.742 19.000 0.134 0.000 0.818 654 A HN 0.653 nan 8.150 nan 0.000 0.443 655 T N -2.209 112.430 114.554 0.142 0.000 2.896 655 T HA -0.093 4.259 4.350 0.004 0.000 0.263 655 T C 1.740 176.577 174.700 0.229 0.000 1.050 655 T CA 1.366 63.574 62.100 0.180 0.000 1.140 655 T CB -0.291 68.646 68.868 0.114 0.000 0.877 655 T HN 0.613 nan 8.240 nan 0.000 0.457 656 E N 1.255 121.561 120.200 0.176 0.000 2.077 656 E HA -0.137 4.215 4.350 0.004 0.000 0.193 656 E C 2.297 178.990 176.600 0.155 0.000 0.989 656 E CA 1.388 57.880 56.400 0.152 0.000 0.800 656 E CB -0.293 29.478 29.700 0.118 0.000 0.746 656 E HN 0.509 nan 8.360 nan 0.000 0.452 657 S N -0.130 115.672 115.700 0.169 0.000 2.383 657 S HA -0.117 4.356 4.470 0.004 0.000 0.227 657 S C 1.465 176.191 174.600 0.210 0.000 1.026 657 S CA 0.930 59.230 58.200 0.166 0.000 0.981 657 S CB -0.402 62.898 63.200 0.167 0.000 0.818 657 S HN 0.395 nan 8.310 nan 0.000 0.472 658 F N 2.421 122.446 119.950 0.126 0.000 2.171 658 F HA -0.088 4.441 4.527 0.004 0.000 0.300 658 F C 1.812 177.717 175.800 0.176 0.000 1.090 658 F CA 1.042 59.138 58.000 0.161 0.000 1.293 658 F CB -0.214 38.864 39.000 0.129 0.000 1.013 658 F HN 0.098 nan 8.300 nan 0.000 0.486 659 I N 0.553 121.196 120.570 0.122 0.000 2.226 659 I HA -0.272 3.901 4.170 0.004 0.000 0.245 659 I C 2.196 178.288 176.117 -0.042 0.000 1.100 659 I CA 1.452 62.765 61.300 0.021 0.000 1.374 659 I CB -1.218 36.852 38.000 0.117 0.000 1.057 659 I HN 0.214 nan 8.210 nan 0.000 0.413 660 K N -0.355 120.055 120.400 0.017 0.000 2.057 660 K HA -0.239 4.084 4.320 0.004 0.000 0.207 660 K C 2.184 178.780 176.600 -0.007 0.000 1.049 660 K CA 1.466 57.761 56.287 0.014 0.000 0.931 660 K CB -0.396 32.133 32.500 0.049 0.000 0.714 660 K HN 0.304 nan 8.250 nan 0.000 0.440 661 H N 1.094 120.100 119.070 -0.106 0.000 2.319 661 H HA -0.100 4.458 4.556 0.004 0.000 0.299 661 H C 2.060 177.266 175.328 -0.203 0.000 1.092 661 H CA 2.152 58.120 56.048 -0.134 0.000 1.302 661 H CB -0.085 29.590 29.762 -0.144 0.000 1.373 661 H HN 0.086 nan 8.280 nan 0.000 0.497 662 M N 0.125 119.428 119.600 -0.494 0.000 2.080 662 M HA -0.184 4.299 4.480 0.004 0.000 0.260 662 M C 1.912 178.150 176.300 -0.105 0.000 1.068 662 M CA 2.214 57.265 55.300 -0.416 0.000 1.109 662 M CB -0.036 32.321 32.600 -0.405 0.000 1.342 662 M HN 0.450 nan 8.290 nan 0.000 0.405 663 E N -0.037 120.106 120.200 -0.096 0.000 2.110 663 E HA -0.225 4.127 4.350 0.004 0.000 0.193 663 E C 1.697 178.293 176.600 -0.007 0.000 0.988 663 E CA 1.470 57.850 56.400 -0.034 0.000 0.804 663 E CB -0.297 29.373 29.700 -0.050 0.000 0.745 663 E HN 0.569 nan 8.360 nan 0.000 0.458 664 N N 0.847 119.512 118.700 -0.057 0.000 2.120 664 N HA -0.181 4.562 4.740 0.004 0.000 0.188 664 N C 1.653 177.122 175.510 -0.068 0.000 1.024 664 N CA 1.151 54.174 53.050 -0.045 0.000 0.852 664 N CB 0.124 38.593 38.487 -0.031 0.000 1.003 664 N HN 0.069 nan 8.380 nan 0.000 0.424 665 E N -0.465 119.626 120.200 -0.182 0.000 2.077 665 E HA -0.190 4.163 4.350 0.004 0.000 0.193 665 E C 1.828 178.354 176.600 -0.124 0.000 0.989 665 E CA 0.929 57.200 56.400 -0.215 0.000 0.800 665 E CB -0.523 28.924 29.700 -0.421 0.000 0.746 665 E HN 0.552 nan 8.360 nan 0.000 0.452 666 Y N 1.136 121.365 120.300 -0.117 0.000 2.151 666 Y HA -0.215 4.338 4.550 0.005 0.000 0.284 666 Y C 2.667 178.547 175.900 -0.033 0.000 1.166 666 Y CA 1.766 59.836 58.100 -0.050 0.000 1.163 666 Y CB -0.114 38.323 38.460 -0.038 0.000 0.974 666 Y HN -0.022 nan 8.280 nan 0.000 0.511 667 R N -1.843 118.719 120.500 0.104 0.000 2.090 667 R HA -0.101 4.241 4.340 0.004 0.000 0.228 667 R C 1.942 178.254 176.300 0.020 0.000 1.110 667 R CA 1.581 57.713 56.100 0.053 0.000 0.973 667 R CB -0.443 29.877 30.300 0.033 0.000 0.869 667 R HN 0.315 nan 8.270 nan 0.000 0.440 668 C N -1.541 117.760 119.300 0.002 0.000 2.791 668 C HA 0.286 4.748 4.460 0.004 0.000 0.288 668 C C 2.042 177.021 174.990 -0.018 0.000 1.271 668 C CA -0.372 58.645 59.018 -0.002 0.000 1.726 668 C CB -0.126 27.621 27.740 0.012 0.000 2.145 668 C HN 0.418 nan 8.230 nan 0.000 0.572 669 R N 0.123 120.592 120.500 -0.051 0.000 2.419 669 R HA 0.261 4.604 4.340 0.004 0.000 0.235 669 R C 1.454 177.698 176.300 -0.093 0.000 0.899 669 R CA 0.911 56.965 56.100 -0.075 0.000 1.048 669 R CB 0.402 30.633 30.300 -0.115 0.000 1.182 669 R HN 0.441 nan 8.270 nan 0.000 0.544 670 G N -0.099 108.644 108.800 -0.095 0.000 2.157 670 G HA2 -0.181 3.782 3.960 0.004 0.000 0.248 670 G HA3 -0.181 3.782 3.960 0.004 0.000 0.248 670 G C 0.117 174.871 174.900 -0.244 0.000 0.979 670 G CA 0.096 45.142 45.100 -0.090 0.000 0.650 670 G HN 0.786 nan 8.290 nan 0.000 0.529 671 G N -2.414 106.108 108.800 -0.463 0.000 2.316 671 G HA2 0.545 4.507 3.960 0.004 0.000 0.296 671 G HA3 0.545 4.507 3.960 0.004 0.000 0.296 671 G C -0.981 173.568 174.900 -0.586 0.000 1.399 671 G CA 0.330 44.931 45.100 -0.833 0.000 0.833 671 G HN 1.769 nan 8.290 nan 0.000 0.565 672 C N 2.362 121.370 119.300 -0.486 0.000 3.027 672 C HA 0.670 5.132 4.460 0.004 0.000 0.350 672 C C -2.521 172.383 174.990 -0.143 0.000 1.042 672 C CA -1.224 57.657 59.018 -0.228 0.000 1.350 672 C CB 0.609 28.248 27.740 -0.168 0.000 1.809 672 C HN 0.670 nan 8.230 nan 0.000 0.513 673 P HA 0.465 nan 4.420 nan 0.000 0.271 673 P C -0.643 176.571 177.300 -0.144 0.000 1.216 673 P CA 0.477 63.238 63.100 -0.566 0.000 0.776 673 P CB 1.245 32.328 31.700 -1.029 0.000 0.881 674 A N 1.784 124.588 122.820 -0.027 0.000 2.547 674 A HA 0.446 4.768 4.320 0.004 0.000 0.297 674 A C -1.396 176.263 177.584 0.125 0.000 1.056 674 A CA -0.520 51.595 52.037 0.130 0.000 0.688 674 A CB 1.303 20.510 19.000 0.345 0.000 1.282 674 A HN 0.452 nan 8.150 nan 0.000 0.400 675 D N 1.617 122.084 120.400 0.112 0.000 2.454 675 D HA 0.194 4.837 4.640 0.004 0.000 0.225 675 D C 0.709 177.165 176.300 0.260 0.000 1.081 675 D CA -0.494 53.603 54.000 0.161 0.000 0.864 675 D CB 0.432 41.279 40.800 0.078 0.000 1.040 675 D HN 0.577 nan 8.370 nan 0.000 0.517 676 W N 4.032 125.384 121.300 0.086 0.000 2.338 676 W HA -0.236 4.427 4.660 0.005 0.000 0.304 676 W C 1.647 178.212 176.519 0.076 0.000 1.212 676 W CA 1.079 58.463 57.345 0.064 0.000 1.264 676 W CB 0.074 29.550 29.460 0.025 0.000 1.142 676 W HN 0.303 nan 8.180 nan 0.000 0.512 677 V N -0.191 120.055 119.914 0.553 0.000 2.380 677 V HA -0.340 3.782 4.120 0.004 0.000 0.251 677 V C 1.605 177.822 176.094 0.205 0.000 1.063 677 V CA 2.207 64.756 62.300 0.416 0.000 1.055 677 V CB -0.988 31.073 31.823 0.398 0.000 0.657 677 V HN 0.327 nan 8.190 nan 0.000 0.455 678 W N -1.408 119.900 121.300 0.014 0.000 2.630 678 W HA 0.195 4.858 4.660 0.004 0.000 0.271 678 W C 2.221 178.654 176.519 -0.143 0.000 1.244 678 W CA 0.040 57.357 57.345 -0.047 0.000 1.353 678 W CB -0.199 29.253 29.460 -0.014 0.000 1.080 678 W HN 0.082 nan 8.180 nan 0.000 0.594 679 I N -0.018 120.548 120.570 -0.006 0.000 2.252 679 I HA -0.105 4.068 4.170 0.004 0.000 0.245 679 I C 0.713 176.651 176.117 -0.299 0.000 1.102 679 I CA 0.816 61.984 61.300 -0.220 0.000 1.385 679 I CB -1.624 36.181 38.000 -0.324 0.000 1.064 679 I HN -0.415 nan 8.210 nan 0.000 0.414 680 V N 3.970 123.614 119.914 -0.451 0.000 2.529 680 V HA 0.045 4.167 4.120 0.004 0.000 0.292 680 V C -1.866 174.051 176.094 -0.296 0.000 1.028 680 V CA -0.957 61.049 62.300 -0.489 0.000 1.074 680 V CB -0.110 31.155 31.823 -0.930 0.000 0.958 680 V HN 0.134 nan 8.190 nan 0.000 0.481 681 P HA 0.136 nan 4.420 nan 0.000 0.269 681 P C -1.894 175.278 177.300 -0.212 0.000 1.215 681 P CA -1.125 61.853 63.100 -0.202 0.000 0.780 681 P CB 0.075 31.666 31.700 -0.182 0.000 0.898 682 P HA 0.050 nan 4.420 nan 0.000 0.249 682 P C -0.032 177.157 177.300 -0.184 0.000 1.229 682 P CA 0.944 63.926 63.100 -0.195 0.000 0.788 682 P CB 0.122 31.701 31.700 -0.202 0.000 1.072 683 M N -4.364 115.092 119.600 -0.240 0.000 2.619 683 M HA 0.554 5.037 4.480 0.004 0.000 0.297 683 M C -0.189 176.000 176.300 -0.185 0.000 1.229 683 M CA -0.654 54.520 55.300 -0.209 0.000 0.860 683 M CB 1.960 34.415 32.600 -0.241 0.000 1.741 683 M HN -0.374 nan 8.290 nan 0.000 0.462 684 S N 0.536 116.178 115.700 -0.097 0.000 3.521 684 S HA -0.186 4.287 4.470 0.004 0.000 0.362 684 S C 1.110 175.677 174.600 -0.055 0.000 1.044 684 S CA 0.773 58.952 58.200 -0.036 0.000 1.091 684 S CB -1.992 61.255 63.200 0.078 0.000 0.908 684 S HN 1.189 nan 8.310 nan 0.000 0.473 685 G N 2.303 111.043 108.800 -0.101 0.000 2.599 685 G HA2 -0.327 3.636 3.960 0.004 0.000 0.219 685 G HA3 -0.327 3.636 3.960 0.004 0.000 0.219 685 G C 1.461 176.242 174.900 -0.198 0.000 1.193 685 G CA 1.531 46.579 45.100 -0.088 0.000 0.778 685 G HN 1.273 nan 8.290 nan 0.000 0.589 686 S N 0.693 116.024 115.700 -0.616 0.000 2.561 686 S HA 0.050 4.522 4.470 0.004 0.000 0.225 686 S C 2.093 176.670 174.600 -0.039 0.000 0.977 686 S CA 0.851 58.562 58.200 -0.813 0.000 0.926 686 S CB -0.422 61.947 63.200 -1.385 0.000 0.769 686 S HN 0.746 nan 8.310 nan 0.000 0.533 687 I N 0.856 121.435 120.570 0.015 0.000 3.735 687 I HA 0.247 4.419 4.170 0.004 0.000 0.310 687 I C 0.402 176.657 176.117 0.230 0.000 1.270 687 I CA -0.230 61.157 61.300 0.144 0.000 1.207 687 I CB -0.686 37.397 38.000 0.139 0.000 1.013 687 I HN 0.240 nan 8.210 nan 0.000 0.452 688 T N -2.034 112.642 114.554 0.204 0.000 2.888 688 T HA 0.491 4.843 4.350 0.004 0.000 0.284 688 T C -1.808 173.065 174.700 0.289 0.000 1.017 688 T CA -1.938 60.293 62.100 0.218 0.000 1.022 688 T CB 1.913 70.851 68.868 0.116 0.000 1.013 688 T HN -0.118 nan 8.240 nan 0.000 0.465 689 P HA -0.014 nan 4.420 nan 0.000 0.229 689 P C 1.745 179.252 177.300 0.345 0.000 1.160 689 P CA 0.570 63.863 63.100 0.321 0.000 0.777 689 P CB -0.324 31.506 31.700 0.216 0.000 0.814 690 V N -3.853 116.211 119.914 0.250 0.000 2.626 690 V HA -0.168 3.955 4.120 0.004 0.000 0.252 690 V C 2.308 178.482 176.094 0.132 0.000 1.067 690 V CA 1.029 63.439 62.300 0.184 0.000 1.081 690 V CB -2.187 29.672 31.823 0.059 0.000 0.686 690 V HN -0.103 nan 8.190 nan 0.000 0.468 691 F N 1.723 121.648 119.950 -0.041 0.000 2.161 691 F HA -0.169 4.361 4.527 0.004 0.000 0.300 691 F C 2.455 178.368 175.800 0.189 0.000 1.089 691 F CA 2.221 60.187 58.000 -0.056 0.000 1.282 691 F CB -0.232 38.642 39.000 -0.211 0.000 1.010 691 F HN 0.268 nan 8.300 nan 0.000 0.485 692 H N -1.069 118.320 119.070 0.531 0.000 2.539 692 H HA 0.089 4.648 4.556 0.004 0.000 0.267 692 H C 0.327 175.899 175.328 0.407 0.000 0.982 692 H CA 0.225 56.547 56.048 0.456 0.000 1.146 692 H CB -0.111 29.899 29.762 0.413 0.000 1.382 692 H HN 0.255 nan 8.280 nan 0.000 0.577 693 Q N 2.085 122.163 119.800 0.464 0.000 2.331 693 Q HA 0.135 4.478 4.340 0.004 0.000 0.257 693 Q C -0.603 175.632 176.000 0.393 0.000 0.957 693 Q CA -0.375 55.652 55.803 0.373 0.000 0.923 693 Q CB 0.691 29.616 28.738 0.312 0.000 1.212 693 Q HN 0.233 nan 8.270 nan 0.000 0.443 694 E N 3.616 123.998 120.200 0.303 0.000 2.392 694 E HA 0.189 4.541 4.350 0.004 0.000 0.264 694 E C -0.477 176.266 176.600 0.238 0.000 1.024 694 E CA 0.440 56.977 56.400 0.228 0.000 0.903 694 E CB 0.733 30.551 29.700 0.196 0.000 0.963 694 E HN 0.594 nan 8.360 nan 0.000 0.432 695 M N 2.329 122.075 119.600 0.243 0.000 2.572 695 M HA 0.422 4.904 4.480 0.004 0.000 0.299 695 M C -1.070 175.360 176.300 0.217 0.000 1.205 695 M CA -0.716 54.749 55.300 0.276 0.000 0.876 695 M CB 1.760 34.569 32.600 0.348 0.000 1.728 695 M HN 0.236 nan 8.290 nan 0.000 0.458 696 L N 1.505 122.869 121.223 0.236 0.000 2.322 696 L HA 0.510 4.852 4.340 0.004 0.000 0.281 696 L C -0.528 176.423 176.870 0.135 0.000 1.014 696 L CA -0.467 54.506 54.840 0.221 0.000 0.815 696 L CB 1.638 43.896 42.059 0.332 0.000 1.247 696 L HN 0.707 nan 8.230 nan 0.000 0.421 697 N N 2.907 121.679 118.700 0.121 0.000 2.425 697 N HA 0.510 5.253 4.740 0.004 0.000 0.268 697 N C -1.637 173.934 175.510 0.101 0.000 0.991 697 N CA -0.396 52.665 53.050 0.019 0.000 0.931 697 N CB 1.110 39.626 38.487 0.049 0.000 1.130 697 N HN 0.491 nan 8.380 nan 0.000 0.493 698 Y N 0.204 120.530 120.300 0.043 0.000 2.670 698 Y HA 0.509 5.062 4.550 0.004 0.000 0.334 698 Y C -1.234 174.674 175.900 0.014 0.000 1.185 698 Y CA -1.368 56.750 58.100 0.031 0.000 1.053 698 Y CB 0.918 39.407 38.460 0.048 0.000 1.298 698 Y HN 0.177 nan 8.280 nan 0.000 0.459 699 R N 1.894 122.516 120.500 0.203 0.000 2.288 699 R HA 0.628 4.971 4.340 0.004 0.000 0.326 699 R C -1.427 174.945 176.300 0.120 0.000 0.959 699 R CA -0.548 55.602 56.100 0.084 0.000 0.834 699 R CB 1.278 31.605 30.300 0.045 0.000 1.157 699 R HN 0.626 nan 8.270 nan 0.000 0.470 700 L N 1.852 123.122 121.223 0.079 0.000 2.334 700 L HA 0.549 4.892 4.340 0.004 0.000 0.272 700 L C 0.568 177.451 176.870 0.022 0.000 1.020 700 L CA -0.821 54.065 54.840 0.076 0.000 0.812 700 L CB 2.057 44.163 42.059 0.079 0.000 1.264 700 L HN 0.617 nan 8.230 nan 0.000 0.439 701 T N -1.017 113.560 114.554 0.037 0.000 2.925 701 T HA 0.576 4.929 4.350 0.004 0.000 0.285 701 T C -2.594 172.149 174.700 0.073 0.000 1.021 701 T CA -2.173 59.941 62.100 0.023 0.000 1.042 701 T CB 1.540 70.426 68.868 0.031 0.000 1.037 701 T HN 0.203 nan 8.240 nan 0.000 0.481 702 P HA 0.316 nan 4.420 nan 0.000 0.269 702 P C -0.587 176.611 177.300 -0.170 0.000 1.217 702 P CA -0.243 62.810 63.100 -0.078 0.000 0.783 702 P CB 0.456 32.093 31.700 -0.105 0.000 0.898 703 S N 0.003 115.547 115.700 -0.259 0.000 2.579 703 S HA 0.625 5.097 4.470 0.004 0.000 0.272 703 S C -1.181 173.164 174.600 -0.425 0.000 1.141 703 S CA -0.848 57.182 58.200 -0.283 0.000 0.843 703 S CB 0.681 63.799 63.200 -0.136 0.000 1.122 703 S HN 0.129 nan 8.310 nan 0.000 0.468 704 F N 1.527 121.390 119.950 -0.146 0.000 2.404 704 F HA 0.554 5.084 4.527 0.004 0.000 0.345 704 F C 0.956 176.637 175.800 -0.198 0.000 1.110 704 F CA -0.160 57.744 58.000 -0.160 0.000 1.130 704 F CB 1.067 39.930 39.000 -0.228 0.000 1.129 704 F HN 0.483 nan 8.300 nan 0.000 0.500 705 E N 2.478 122.696 120.200 0.030 0.000 2.277 705 E HA 0.268 4.620 4.350 0.004 0.000 0.266 705 E C -1.159 175.390 176.600 -0.084 0.000 0.901 705 E CA -0.904 55.441 56.400 -0.092 0.000 0.782 705 E CB 1.925 31.610 29.700 -0.025 0.000 1.228 705 E HN 0.489 nan 8.360 nan 0.000 0.424 706 Y N 0.951 121.263 120.300 0.021 0.000 2.357 706 Y HA 0.102 4.655 4.550 0.004 0.000 0.340 706 Y C 1.114 177.005 175.900 -0.016 0.000 1.260 706 Y CA -0.058 58.042 58.100 -0.000 0.000 1.425 706 Y CB 0.866 39.314 38.460 -0.021 0.000 1.326 706 Y HN 0.292 nan 8.280 nan 0.000 0.580 707 Q N 1.028 120.916 119.800 0.146 0.000 2.456 707 Q HA 0.585 4.927 4.340 0.004 0.000 0.284 707 Q C -3.042 172.917 176.000 -0.067 0.000 1.061 707 Q CA -2.527 53.290 55.803 0.022 0.000 0.799 707 Q CB 1.550 30.287 28.738 -0.002 0.000 1.445 707 Q HN 0.292 nan 8.270 nan 0.000 0.411 708 P HA 0.084 nan 4.420 nan 0.000 0.269 708 P C -0.902 176.173 177.300 -0.374 0.000 1.215 708 P CA -0.087 62.887 63.100 -0.210 0.000 0.780 708 P CB 0.361 31.950 31.700 -0.186 0.000 0.898 709 D N 3.186 123.252 120.400 -0.558 0.000 2.455 709 D HA -0.010 4.633 4.640 0.004 0.000 0.241 709 D C -1.227 174.400 176.300 -1.123 0.000 1.138 709 D CA -0.857 52.510 54.000 -1.056 0.000 0.877 709 D CB 0.408 40.212 40.800 -1.661 0.000 1.187 709 D HN 0.261 nan 8.370 nan 0.000 0.451 710 P HA -0.093 nan 4.420 nan 0.000 0.223 710 P C 1.350 178.085 177.300 -0.941 0.000 1.151 710 P CA 0.807 63.283 63.100 -1.041 0.000 0.787 710 P CB -0.101 30.707 31.700 -1.487 0.000 0.788 711 W N 0.443 121.297 121.300 -0.743 0.000 2.525 711 W HA 0.076 4.739 4.660 0.004 0.000 0.259 711 W C 1.299 177.823 176.519 0.008 0.000 1.253 711 W CA 0.352 57.579 57.345 -0.197 0.000 1.262 711 W CB -2.099 27.413 29.460 0.087 0.000 1.122 711 W HN -0.174 nan 8.180 nan 0.000 0.607 712 N N 0.441 118.988 118.700 -0.256 0.000 2.416 712 N HA -0.064 4.679 4.740 0.004 0.000 0.177 712 N C 1.565 177.048 175.510 -0.045 0.000 1.036 712 N CA 2.141 55.144 53.050 -0.078 0.000 0.901 712 N CB -0.322 38.059 38.487 -0.176 0.000 0.976 712 N HN 0.516 nan 8.380 nan 0.000 0.444 713 T N -3.856 110.633 114.554 -0.107 0.000 2.954 713 T HA 0.051 4.404 4.350 0.004 0.000 0.252 713 T C 0.601 175.278 174.700 -0.039 0.000 0.983 713 T CA -0.251 61.803 62.100 -0.077 0.000 0.941 713 T CB -0.233 68.558 68.868 -0.128 0.000 1.141 713 T HN 0.059 nan 8.240 nan 0.000 0.500 714 H N 1.951 120.942 119.070 -0.131 0.000 3.070 714 H HA 0.363 4.922 4.556 0.004 0.000 0.313 714 H C -0.461 174.787 175.328 -0.134 0.000 0.997 714 H CA 0.089 56.039 56.048 -0.163 0.000 1.438 714 H CB 0.336 29.971 29.762 -0.212 0.000 1.455 714 H HN 0.082 nan 8.280 nan 0.000 0.575 715 V N 7.370 126.846 119.914 -0.730 0.000 2.389 715 V HA -0.004 4.119 4.120 0.004 0.000 0.264 715 V C -0.166 175.526 176.094 -0.669 0.000 1.049 715 V CA -0.464 61.556 62.300 -0.467 0.000 0.932 715 V CB -0.402 31.252 31.823 -0.282 0.000 1.011 715 V HN 0.741 nan 8.190 nan 0.000 0.475 716 W N 5.083 126.289 121.300 -0.156 0.000 2.303 716 W HA 0.280 4.943 4.660 0.004 0.000 0.318 716 W C 1.376 177.897 176.519 0.003 0.000 1.362 716 W CA -0.329 57.041 57.345 0.041 0.000 1.234 716 W CB 0.630 30.175 29.460 0.141 0.000 1.248 716 W HN 0.521 nan 8.180 nan 0.000 0.546 717 K N 2.602 123.142 120.400 0.233 0.000 2.242 717 K HA 0.328 4.651 4.320 0.004 0.000 0.200 717 K C 0.944 177.640 176.600 0.159 0.000 1.050 717 K CA 0.709 57.076 56.287 0.134 0.000 0.981 717 K CB 0.225 32.770 32.500 0.075 0.000 0.795 717 K HN 0.715 nan 8.250 nan 0.000 0.477 718 G N 0.000 108.940 108.800 0.233 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.197 45.100 0.161 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925