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 3n65_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 CDNHRYNILE 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 0.000 176.006 176.300 -0.491 0.000 0.893 299 R CA 0.000 55.863 56.100 -0.395 0.000 0.921 299 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 300 F N 3.629 123.641 119.950 0.104 0.000 2.495 300 F HA 0.556 5.085 4.527 0.003 0.000 0.327 300 F C -0.029 175.819 175.800 0.081 0.000 1.103 300 F CA -0.836 57.234 58.000 0.116 0.000 0.949 300 F CB 1.636 40.672 39.000 0.059 0.000 1.142 300 F HN 0.057 nan 8.300 nan 0.000 0.457 301 L N 3.587 124.955 121.223 0.242 0.000 2.346 301 L HA 0.512 4.854 4.340 0.004 0.000 0.276 301 L C -0.582 176.367 176.870 0.131 0.000 1.006 301 L CA -0.903 53.983 54.840 0.076 0.000 0.817 301 L CB 2.102 44.069 42.059 -0.154 0.000 1.272 301 L HN 0.584 nan 8.230 nan 0.000 0.421 302 K N 2.603 123.053 120.400 0.084 0.000 2.138 302 K HA 0.626 4.948 4.320 0.004 0.000 0.263 302 K C -0.869 175.757 176.600 0.043 0.000 0.965 302 K CA -0.685 55.637 56.287 0.058 0.000 0.868 302 K CB 2.455 34.964 32.500 0.014 0.000 1.083 302 K HN 0.399 nan 8.250 nan 0.000 0.443 303 V N -0.652 119.269 119.914 0.011 0.000 2.628 303 V HA 0.552 4.674 4.120 0.004 0.000 0.306 303 V C -0.642 175.388 176.094 -0.107 0.000 1.045 303 V CA -0.975 61.318 62.300 -0.010 0.000 0.905 303 V CB 1.577 33.416 31.823 0.027 0.000 0.997 303 V HN 0.737 nan 8.190 nan 0.000 0.436 304 K N 3.141 123.466 120.400 -0.126 0.000 2.203 304 K HA 0.444 4.766 4.320 0.004 0.000 0.251 304 K C -0.712 175.738 176.600 -0.250 0.000 0.944 304 K CA -0.717 55.390 56.287 -0.299 0.000 0.829 304 K CB 1.628 33.773 32.500 -0.591 0.000 1.125 304 K HN 0.916 nan 8.250 nan 0.000 0.430 305 N N 3.682 122.241 118.700 -0.236 0.000 2.437 305 N HA 0.095 4.837 4.740 0.004 0.000 0.259 305 N C -0.319 175.114 175.510 -0.130 0.000 0.983 305 N CA -0.302 52.708 53.050 -0.066 0.000 0.937 305 N CB 0.528 39.015 38.487 0.000 0.000 1.122 305 N HN 0.668 nan 8.380 nan 0.000 0.499 306 W N 2.037 123.411 121.300 0.124 0.000 2.937 306 W HA 0.133 4.795 4.660 0.003 0.000 0.245 306 W C 2.014 178.555 176.519 0.037 0.000 1.306 306 W CA -0.180 57.224 57.345 0.099 0.000 1.470 306 W CB 0.421 29.976 29.460 0.159 0.000 1.132 306 W HN 0.659 nan 8.180 nan 0.000 0.675 307 E N -0.184 120.123 120.200 0.179 0.000 2.127 307 E HA -0.116 4.236 4.350 0.004 0.000 0.191 307 E C 1.985 178.598 176.600 0.022 0.000 0.964 307 E CA 1.706 58.126 56.400 0.034 0.000 0.832 307 E CB 0.064 29.774 29.700 0.016 0.000 0.790 307 E HN 0.199 nan 8.360 nan 0.000 0.465 308 T N -2.491 112.072 114.554 0.016 0.000 3.022 308 T HA 0.092 4.444 4.350 0.004 0.000 0.250 308 T C 0.405 175.073 174.700 -0.054 0.000 1.060 308 T CA 0.475 62.566 62.100 -0.014 0.000 1.013 308 T CB 0.282 69.144 68.868 -0.009 0.000 0.982 308 T HN 0.053 nan 8.240 nan 0.000 0.508 309 D N 0.081 120.423 120.400 -0.098 0.000 2.978 309 D HA -0.129 4.513 4.640 0.004 0.000 0.205 309 D C -0.044 176.154 176.300 -0.170 0.000 1.093 309 D CA 0.581 54.479 54.000 -0.170 0.000 1.006 309 D CB -1.982 38.745 40.800 -0.122 0.000 1.116 309 D HN 0.451 nan 8.370 nan 0.000 0.419 310 V N 1.224 121.058 119.914 -0.132 0.000 2.540 310 V HA 0.087 4.209 4.120 0.004 0.000 0.297 310 V C 0.934 176.925 176.094 -0.172 0.000 1.024 310 V CA 0.134 62.357 62.300 -0.129 0.000 1.105 310 V CB 1.417 33.180 31.823 -0.101 0.000 0.938 310 V HN -0.042 nan 8.190 nan 0.000 0.482 311 V N 7.196 127.012 119.914 -0.164 0.000 2.459 311 V HA 0.522 4.644 4.120 0.004 0.000 0.295 311 V C -0.024 175.970 176.094 -0.167 0.000 1.029 311 V CA -0.500 61.697 62.300 -0.172 0.000 0.874 311 V CB 1.617 33.348 31.823 -0.152 0.000 0.985 311 V HN 0.626 nan 8.190 nan 0.000 0.438 312 L N 3.131 124.226 121.223 -0.214 0.000 2.319 312 L HA 0.722 5.064 4.340 0.004 0.000 0.267 312 L C -0.064 176.772 176.870 -0.058 0.000 1.011 312 L CA -0.453 54.239 54.840 -0.247 0.000 0.818 312 L CB 2.477 44.093 42.059 -0.739 0.000 1.316 312 L HN 0.524 nan 8.230 nan 0.000 0.432 313 T N 0.027 114.653 114.554 0.121 0.000 2.809 313 T HA 0.208 4.560 4.350 0.004 0.000 0.284 313 T C -1.021 173.920 174.700 0.402 0.000 0.992 313 T CA -0.455 61.776 62.100 0.220 0.000 0.957 313 T CB 1.272 70.204 68.868 0.107 0.000 0.942 313 T HN 0.442 nan 8.240 nan 0.000 0.439 314 D N 2.294 122.938 120.400 0.407 0.000 2.274 314 D HA 0.239 4.881 4.640 0.004 0.000 0.239 314 D C 0.906 177.405 176.300 0.332 0.000 1.104 314 D CA -0.316 53.882 54.000 0.330 0.000 0.840 314 D CB 1.649 42.647 40.800 0.331 0.000 1.100 314 D HN 0.620 nan 8.370 nan 0.000 0.477 315 T N 1.061 115.711 114.554 0.160 0.000 2.969 315 T HA -0.036 4.316 4.350 0.004 0.000 0.250 315 T C 1.856 176.408 174.700 -0.248 0.000 1.021 315 T CA -0.242 61.842 62.100 -0.027 0.000 1.003 315 T CB 0.070 68.946 68.868 0.012 0.000 1.040 315 T HN 0.248 nan 8.240 nan 0.000 0.492 316 L N 3.270 124.414 121.223 -0.132 0.000 2.187 316 L HA -0.108 4.234 4.340 0.004 0.000 0.213 316 L C 2.569 179.241 176.870 -0.329 0.000 1.100 316 L CA 1.893 56.641 54.840 -0.153 0.000 0.765 316 L CB -0.958 41.087 42.059 -0.023 0.000 0.904 316 L HN 0.594 nan 8.230 nan 0.000 0.437 317 H N -1.191 117.546 119.070 -0.555 0.000 2.518 317 H HA -0.166 4.392 4.556 0.004 0.000 0.292 317 H C 1.905 176.926 175.328 -0.512 0.000 1.068 317 H CA 1.491 56.904 56.048 -1.058 0.000 1.275 317 H CB -0.732 28.456 29.762 -0.957 0.000 1.375 317 H HN 0.450 nan 8.280 nan 0.000 0.563 318 L N 0.455 121.144 121.223 -0.890 0.000 2.362 318 L HA -0.087 4.255 4.340 0.004 0.000 0.219 318 L C 1.948 178.646 176.870 -0.286 0.000 1.134 318 L CA 0.872 55.385 54.840 -0.544 0.000 0.807 318 L CB -0.160 41.591 42.059 -0.513 0.000 0.927 318 L HN 0.114 nan 8.230 nan 0.000 0.447 319 K N 0.127 120.382 120.400 -0.243 0.000 2.404 319 K HA 0.104 4.426 4.320 0.004 0.000 0.194 319 K C 0.926 177.490 176.600 -0.060 0.000 1.023 319 K CA 0.084 56.300 56.287 -0.119 0.000 1.094 319 K CB 0.075 32.528 32.500 -0.079 0.000 0.841 319 K HN 0.308 nan 8.250 nan 0.000 0.523 320 S N 0.645 116.293 115.700 -0.087 0.000 2.564 320 S HA 0.148 4.620 4.470 0.004 0.000 0.278 320 S C 1.090 175.694 174.600 0.007 0.000 1.333 320 S CA 0.013 58.218 58.200 0.009 0.000 1.048 320 S CB 1.218 64.424 63.200 0.011 0.000 0.900 320 S HN 0.289 nan 8.310 nan 0.000 0.505 321 T N 1.001 115.577 114.554 0.036 0.000 3.280 321 T HA 0.301 4.653 4.350 0.004 0.000 0.256 321 T C 0.722 175.440 174.700 0.031 0.000 0.995 321 T CA -0.421 61.693 62.100 0.024 0.000 1.144 321 T CB -0.668 68.215 68.868 0.025 0.000 1.140 321 T HN 0.508 nan 8.240 nan 0.000 0.423 322 L N 1.855 123.102 121.223 0.040 0.000 2.476 322 L HA 0.396 4.738 4.340 0.004 0.000 0.264 322 L C 0.498 177.394 176.870 0.042 0.000 1.224 322 L CA -0.392 54.471 54.840 0.037 0.000 0.821 322 L CB 0.214 42.294 42.059 0.035 0.000 1.101 322 L HN 0.313 nan 8.230 nan 0.000 0.488 323 E N -0.660 119.561 120.200 0.035 0.000 2.283 323 E HA 0.141 4.493 4.350 0.004 0.000 0.267 323 E C 0.432 177.054 176.600 0.036 0.000 1.045 323 E CA -0.006 56.415 56.400 0.035 0.000 0.884 323 E CB 1.348 31.065 29.700 0.027 0.000 1.106 323 E HN 0.713 nan 8.360 nan 0.000 0.408 324 T N -1.746 112.831 114.554 0.037 0.000 3.037 324 T HA 0.233 4.585 4.350 0.004 0.000 0.252 324 T C 1.394 176.108 174.700 0.024 0.000 1.073 324 T CA 0.379 62.500 62.100 0.035 0.000 1.091 324 T CB 0.295 69.190 68.868 0.045 0.000 0.935 324 T HN 0.757 nan 8.240 nan 0.000 0.488 325 G N 0.604 109.419 108.800 0.025 0.000 2.284 325 G HA2 -0.261 3.701 3.960 0.004 0.000 0.230 325 G HA3 -0.261 3.701 3.960 0.004 0.000 0.230 325 G C 0.370 175.285 174.900 0.025 0.000 1.021 325 G CA -0.184 44.929 45.100 0.023 0.000 0.619 325 G HN 0.757 nan 8.290 nan 0.000 0.510 326 C N 1.879 121.195 119.300 0.026 0.000 2.595 326 C HA 0.806 5.269 4.460 0.004 0.000 0.384 326 C C 1.117 176.120 174.990 0.021 0.000 1.289 326 C CA 0.651 59.683 59.018 0.023 0.000 2.372 326 C CB 0.754 28.506 27.740 0.020 0.000 2.593 326 C HN 1.056 nan 8.230 nan 0.000 0.639 327 T N -1.621 112.945 114.554 0.019 0.000 2.716 327 T HA 0.381 4.733 4.350 0.004 0.000 0.286 327 T C 0.300 174.978 174.700 -0.036 0.000 1.052 327 T CA -0.518 61.587 62.100 0.009 0.000 1.024 327 T CB 1.014 69.912 68.868 0.049 0.000 1.349 327 T HN 0.530 nan 8.240 nan 0.000 0.525 328 E N -0.587 119.544 120.200 -0.114 0.000 2.333 328 E HA -0.023 4.329 4.350 0.004 0.000 0.198 328 E C 1.182 177.598 176.600 -0.306 0.000 1.007 328 E CA 1.210 57.466 56.400 -0.241 0.000 0.845 328 E CB -0.236 29.250 29.700 -0.356 0.000 0.766 328 E HN 0.734 nan 8.360 nan 0.000 0.507 329 H N -1.541 117.530 119.070 0.002 0.000 2.750 329 H HA 0.398 4.956 4.556 0.003 0.000 0.263 329 H C -0.116 175.213 175.328 0.001 0.000 0.964 329 H CA -0.057 55.992 56.048 0.001 0.000 1.205 329 H CB 1.305 31.068 29.762 0.002 0.000 1.454 329 H HN -0.018 nan 8.280 nan 0.000 0.503 330 I N 0.394 121.018 120.570 0.090 0.000 2.680 330 I HA 0.215 4.387 4.170 0.004 0.000 0.291 330 I C -1.461 174.675 176.117 0.031 0.000 1.244 330 I CA -0.950 60.384 61.300 0.057 0.000 1.042 330 I CB 1.549 39.584 38.000 0.060 0.000 1.277 330 I HN 0.098 nan 8.210 nan 0.000 0.423 331 C N 7.900 127.212 119.300 0.020 0.000 2.295 331 C HA 0.546 5.008 4.460 0.004 0.000 0.331 331 C C 0.802 175.804 174.990 0.020 0.000 1.280 331 C CA -0.549 58.477 59.018 0.014 0.000 1.746 331 C CB 0.692 28.433 27.740 0.001 0.000 2.328 331 C HN 0.820 nan 8.230 nan 0.000 0.521 332 M N 4.956 124.570 119.600 0.024 0.000 2.560 332 M HA 0.191 4.673 4.480 0.004 0.000 0.297 332 M C 1.755 178.077 176.300 0.037 0.000 1.201 332 M CA 0.112 55.430 55.300 0.029 0.000 0.973 332 M CB -0.285 32.332 32.600 0.027 0.000 1.401 332 M HN 1.014 nan 8.290 nan 0.000 0.497 333 G N 1.381 110.204 108.800 0.038 0.000 2.479 333 G HA2 -0.195 3.767 3.960 0.004 0.000 0.220 333 G HA3 -0.195 3.767 3.960 0.004 0.000 0.220 333 G C 1.376 176.332 174.900 0.093 0.000 1.115 333 G CA 1.402 46.536 45.100 0.057 0.000 0.757 333 G HN 0.589 nan 8.290 nan 0.000 0.560 334 S N -0.400 115.350 115.700 0.084 0.000 2.554 334 S HA 0.388 4.860 4.470 0.004 0.000 0.226 334 S C 0.513 175.173 174.600 0.101 0.000 0.980 334 S CA -0.655 57.612 58.200 0.111 0.000 0.939 334 S CB 0.200 63.452 63.200 0.086 0.000 0.832 334 S HN 0.009 nan 8.310 nan 0.000 0.486 335 I N 2.736 123.353 120.570 0.078 0.000 2.416 335 I HA 0.233 4.405 4.170 0.004 0.000 0.288 335 I C 1.606 177.770 176.117 0.078 0.000 1.051 335 I CA -0.209 61.129 61.300 0.062 0.000 1.375 335 I CB 0.343 38.365 38.000 0.037 0.000 1.407 335 I HN 0.258 nan 8.210 nan 0.000 0.516 336 M N 5.736 125.386 119.600 0.082 0.000 2.175 336 M HA -0.006 4.477 4.480 0.004 0.000 0.264 336 M C 0.553 176.847 176.300 -0.010 0.000 1.063 336 M CA 1.525 56.888 55.300 0.106 0.000 1.119 336 M CB -0.105 32.554 32.600 0.098 0.000 1.377 336 M HN 0.395 nan 8.290 nan 0.000 0.415 337 L N 1.548 122.749 121.223 -0.036 0.000 2.445 337 L HA 0.324 4.666 4.340 0.004 0.000 0.252 337 L C -2.060 174.801 176.870 -0.014 0.000 1.105 337 L CA -1.487 53.318 54.840 -0.058 0.000 0.943 337 L CB 0.286 42.296 42.059 -0.083 0.000 1.277 337 L HN 0.027 nan 8.230 nan 0.000 0.465 349 R N 1.503 122.004 120.500 0.001 0.000 2.441 349 R HA 0.563 4.905 4.340 0.004 0.000 0.284 349 R C 0.662 176.976 176.300 0.023 0.000 1.070 349 R CA 0.459 56.567 56.100 0.013 0.000 1.047 349 R CB 1.441 31.750 30.300 0.015 0.000 1.016 349 R HN 0.659 nan 8.270 nan 0.000 0.477 350 T N -0.765 113.806 114.554 0.028 0.000 2.868 350 T HA 0.136 4.488 4.350 0.004 0.000 0.292 350 T C 1.107 175.837 174.700 0.049 0.000 1.028 350 T CA -0.766 61.354 62.100 0.033 0.000 1.059 350 T CB 1.122 70.007 68.868 0.028 0.000 0.991 350 T HN 0.474 nan 8.240 nan 0.000 0.531 351 K N 0.655 121.086 120.400 0.051 0.000 2.074 351 K HA -0.210 4.112 4.320 0.004 0.000 0.209 351 K C 1.921 178.570 176.600 0.082 0.000 1.048 351 K CA 2.010 58.339 56.287 0.069 0.000 0.926 351 K CB -0.435 32.094 32.500 0.047 0.000 0.713 351 K HN 0.833 nan 8.250 nan 0.000 0.444 352 D N 1.511 121.947 120.400 0.059 0.000 2.106 352 D HA -0.223 4.419 4.640 0.004 0.000 0.191 352 D C 2.105 178.452 176.300 0.078 0.000 0.997 352 D CA 1.957 55.993 54.000 0.060 0.000 0.834 352 D CB -0.008 40.816 40.800 0.039 0.000 0.956 352 D HN 0.366 nan 8.370 nan 0.000 0.448 353 Q N -0.627 119.212 119.800 0.065 0.000 2.311 353 Q HA -0.074 4.268 4.340 0.004 0.000 0.203 353 Q C 2.242 178.287 176.000 0.076 0.000 0.954 353 Q CA 0.507 56.347 55.803 0.062 0.000 0.885 353 Q CB -0.287 28.477 28.738 0.043 0.000 0.963 353 Q HN 0.363 nan 8.270 nan 0.000 0.471 354 L N 0.346 121.627 121.223 0.097 0.000 2.044 354 L HA 0.002 4.344 4.340 0.004 0.000 0.205 354 L C 2.143 179.086 176.870 0.122 0.000 1.075 354 L CA 1.448 56.358 54.840 0.118 0.000 0.747 354 L CB -0.651 41.493 42.059 0.143 0.000 0.903 354 L HN 0.182 nan 8.230 nan 0.000 0.435 355 F N 1.445 121.406 119.950 0.018 0.000 2.171 355 F HA -0.065 4.464 4.527 0.004 0.000 0.300 355 F C -0.584 175.216 175.800 -0.000 0.000 1.090 355 F CA 1.256 59.246 58.000 -0.018 0.000 1.293 355 F CB -1.371 37.606 39.000 -0.037 0.000 1.013 355 F HN 0.173 nan 8.300 nan 0.000 0.486 356 P HA -0.180 nan 4.420 nan 0.000 0.217 356 P C 2.047 179.294 177.300 -0.088 0.000 1.150 356 P CA 1.645 64.719 63.100 -0.043 0.000 0.832 356 P CB -0.205 31.521 31.700 0.044 0.000 0.787 357 L N -0.771 120.431 121.223 -0.035 0.000 2.093 357 L HA -0.114 4.228 4.340 0.004 0.000 0.208 357 L C 2.705 179.583 176.870 0.013 0.000 1.085 357 L CA 1.509 56.355 54.840 0.011 0.000 0.755 357 L CB -1.178 40.906 42.059 0.043 0.000 0.904 357 L HN -0.062 nan 8.230 nan 0.000 0.435 358 A N 0.209 122.970 122.820 -0.098 0.000 1.873 358 A HA -0.241 4.081 4.320 0.004 0.000 0.215 358 A C 2.404 179.859 177.584 -0.214 0.000 1.186 358 A CA 1.896 53.846 52.037 -0.146 0.000 0.616 358 A CB -0.418 18.272 19.000 -0.517 0.000 0.823 358 A HN 0.318 nan 8.150 nan 0.000 0.442 359 K N -0.223 119.871 120.400 -0.511 0.000 2.057 359 K HA -0.195 4.127 4.320 0.004 0.000 0.207 359 K C 2.093 178.637 176.600 -0.093 0.000 1.049 359 K CA 1.589 57.633 56.287 -0.406 0.000 0.931 359 K CB -0.189 31.982 32.500 -0.549 0.000 0.714 359 K HN 0.604 nan 8.250 nan 0.000 0.440 360 E N -0.141 120.038 120.200 -0.036 0.000 2.058 360 E HA -0.232 4.120 4.350 0.004 0.000 0.194 360 E C 1.904 178.569 176.600 0.108 0.000 0.997 360 E CA 1.371 57.802 56.400 0.052 0.000 0.801 360 E CB -0.232 29.503 29.700 0.058 0.000 0.746 360 E HN 0.365 nan 8.360 nan 0.000 0.450 361 F N 1.421 121.385 119.950 0.023 0.000 2.095 361 F HA -0.179 4.350 4.527 0.003 0.000 0.298 361 F C 2.042 177.903 175.800 0.101 0.000 1.104 361 F CA 1.454 59.500 58.000 0.076 0.000 1.232 361 F CB -0.345 38.712 39.000 0.094 0.000 0.987 361 F HN -0.005 nan 8.300 nan 0.000 0.475 362 L N -0.128 121.036 121.223 -0.098 0.000 2.093 362 L HA -0.199 4.143 4.340 0.004 0.000 0.208 362 L C 2.160 179.023 176.870 -0.011 0.000 1.085 362 L CA 1.272 56.073 54.840 -0.065 0.000 0.755 362 L CB -0.876 41.256 42.059 0.121 0.000 0.904 362 L HN 0.077 nan 8.230 nan 0.000 0.435 363 D N -0.089 120.347 120.400 0.060 0.000 2.123 363 D HA -0.204 4.438 4.640 0.004 0.000 0.196 363 D C 2.301 178.632 176.300 0.052 0.000 0.992 363 D CA 1.193 55.291 54.000 0.165 0.000 0.833 363 D CB -0.127 40.871 40.800 0.330 0.000 0.954 363 D HN 0.384 nan 8.370 nan 0.000 0.455 364 Q N -0.841 118.918 119.800 -0.068 0.000 2.050 364 Q HA -0.180 4.163 4.340 0.004 0.000 0.202 364 Q C 2.074 177.861 176.000 -0.354 0.000 0.980 364 Q CA 1.078 56.804 55.803 -0.129 0.000 0.840 364 Q CB -0.240 28.469 28.738 -0.048 0.000 0.898 364 Q HN 0.383 nan 8.270 nan 0.000 0.424 365 Y N -0.043 119.785 120.300 -0.787 0.000 2.114 365 Y HA -0.306 4.246 4.550 0.003 0.000 0.284 365 Y C 1.703 177.114 175.900 -0.815 0.000 1.143 365 Y CA 1.642 58.998 58.100 -1.240 0.000 1.135 365 Y CB -0.476 37.175 38.460 -1.349 0.000 0.980 365 Y HN 0.096 nan 8.280 nan 0.000 0.499 366 Y N -0.750 119.116 120.300 -0.722 0.000 2.274 366 Y HA -0.200 4.353 4.550 0.003 0.000 0.290 366 Y C 3.072 178.716 175.900 -0.426 0.000 1.145 366 Y CA 1.738 59.422 58.100 -0.694 0.000 1.203 366 Y CB -0.683 37.231 38.460 -0.910 0.000 0.984 366 Y HN 0.217 nan 8.280 nan 0.000 0.533 367 S N -0.646 114.970 115.700 -0.140 0.000 2.368 367 S HA -0.198 4.274 4.470 0.004 0.000 0.224 367 S C 2.387 176.881 174.600 -0.175 0.000 1.029 367 S CA 1.401 59.557 58.200 -0.074 0.000 0.988 367 S CB -0.646 62.503 63.200 -0.085 0.000 0.838 367 S HN 0.596 nan 8.310 nan 0.000 0.462 368 S N 1.986 117.514 115.700 -0.287 0.000 2.399 368 S HA -0.088 4.384 4.470 0.004 0.000 0.231 368 S C 1.710 176.153 174.600 -0.262 0.000 1.022 368 S CA 1.199 59.268 58.200 -0.218 0.000 0.983 368 S CB -0.962 62.126 63.200 -0.187 0.000 0.803 368 S HN 0.794 nan 8.310 nan 0.000 0.480 369 I N -2.077 118.219 120.570 -0.458 0.000 3.812 369 I HA 0.381 4.553 4.170 0.004 0.000 0.320 369 I C 0.040 176.037 176.117 -0.200 0.000 1.276 369 I CA -0.476 60.604 61.300 -0.367 0.000 1.164 369 I CB -0.609 37.051 38.000 -0.566 0.000 1.009 369 I HN 0.039 nan 8.210 nan 0.000 0.431 370 K N 1.524 121.840 120.400 -0.140 0.000 3.096 370 K HA -0.152 4.170 4.320 0.004 0.000 0.266 370 K C -0.017 176.578 176.600 -0.008 0.000 1.043 370 K CA 0.322 56.578 56.287 -0.051 0.000 0.758 370 K CB -1.203 31.273 32.500 -0.039 0.000 1.260 370 K HN 0.449 nan 8.250 nan 0.000 0.481 371 R N 0.188 120.694 120.500 0.010 0.000 2.629 371 R HA 0.158 4.500 4.340 0.004 0.000 0.408 371 R C -0.250 176.142 176.300 0.153 0.000 1.057 371 R CA -0.412 55.745 56.100 0.097 0.000 1.119 371 R CB -0.024 30.367 30.300 0.153 0.000 1.403 371 R HN 0.204 nan 8.270 nan 0.000 0.576 372 F N 1.418 121.370 119.950 0.004 0.000 2.571 372 F HA 0.237 4.767 4.527 0.004 0.000 0.384 372 F C 1.414 177.315 175.800 0.168 0.000 1.058 372 F CA 1.697 59.738 58.000 0.068 0.000 1.200 372 F CB 0.643 39.650 39.000 0.011 0.000 1.077 372 F HN 0.547 nan 8.300 nan 0.000 0.558 373 G N 3.202 111.943 108.800 -0.099 0.000 2.159 373 G HA2 -0.281 3.681 3.960 0.004 0.000 0.256 373 G HA3 -0.281 3.681 3.960 0.004 0.000 0.256 373 G C 0.251 175.075 174.900 -0.126 0.000 0.977 373 G CA 0.257 45.206 45.100 -0.252 0.000 0.652 373 G HN 1.130 nan 8.290 nan 0.000 0.531 374 S N -0.612 115.056 115.700 -0.053 0.000 2.608 374 S HA 0.500 4.972 4.470 0.004 0.000 0.261 374 S C 1.421 175.958 174.600 -0.104 0.000 1.314 374 S CA 0.535 58.709 58.200 -0.043 0.000 0.992 374 S CB 1.782 64.991 63.200 0.015 0.000 0.935 374 S HN 0.442 nan 8.310 nan 0.000 0.564 375 K N 0.729 121.086 120.400 -0.072 0.000 2.044 375 K HA -0.184 4.138 4.320 0.004 0.000 0.210 375 K C 2.277 178.821 176.600 -0.093 0.000 1.049 375 K CA 1.491 57.729 56.287 -0.081 0.000 0.927 375 K CB -0.932 31.541 32.500 -0.045 0.000 0.713 375 K HN 0.779 nan 8.250 nan 0.000 0.443 376 A N 0.508 123.298 122.820 -0.051 0.000 1.908 376 A HA -0.243 4.079 4.320 0.004 0.000 0.218 376 A C 2.039 179.492 177.584 -0.219 0.000 1.181 376 A CA 1.856 53.879 52.037 -0.024 0.000 0.627 376 A CB -0.950 18.119 19.000 0.116 0.000 0.818 376 A HN 0.636 nan 8.150 nan 0.000 0.445 377 H N -1.495 117.192 119.070 -0.639 0.000 2.293 377 H HA -0.135 4.423 4.556 0.004 0.000 0.300 377 H C 2.053 177.005 175.328 -0.627 0.000 1.082 377 H CA 1.578 56.909 56.048 -1.195 0.000 1.308 377 H CB -0.064 29.113 29.762 -0.976 0.000 1.375 377 H HN 0.321 nan 8.280 nan 0.000 0.495 378 M N 0.876 120.209 119.600 -0.445 0.000 2.117 378 M HA -0.146 4.337 4.480 0.004 0.000 0.262 378 M C 1.706 177.878 176.300 -0.214 0.000 1.065 378 M CA 1.159 56.233 55.300 -0.377 0.000 1.114 378 M CB -0.805 31.622 32.600 -0.288 0.000 1.361 378 M HN 0.329 nan 8.290 nan 0.000 0.408 379 D N -0.373 119.934 120.400 -0.155 0.000 2.117 379 D HA -0.149 4.493 4.640 0.004 0.000 0.197 379 D C 2.115 178.385 176.300 -0.049 0.000 0.987 379 D CA 1.057 55.008 54.000 -0.081 0.000 0.829 379 D CB -0.229 40.544 40.800 -0.046 0.000 0.961 379 D HN 0.126 nan 8.370 nan 0.000 0.460 380 R N 0.685 121.152 120.500 -0.055 0.000 2.081 380 R HA -0.006 4.337 4.340 0.004 0.000 0.235 380 R C 2.276 178.588 176.300 0.019 0.000 1.131 380 R CA 0.882 56.995 56.100 0.022 0.000 0.960 380 R CB -0.756 29.608 30.300 0.106 0.000 0.856 380 R HN 0.195 nan 8.270 nan 0.000 0.436 381 L N 0.075 121.278 121.223 -0.033 0.000 2.017 381 L HA -0.154 4.188 4.340 0.004 0.000 0.208 381 L C 2.399 179.332 176.870 0.105 0.000 1.073 381 L CA 1.817 56.681 54.840 0.039 0.000 0.745 381 L CB -0.571 41.475 42.059 -0.021 0.000 0.894 381 L HN 0.255 nan 8.230 nan 0.000 0.432 382 E N 0.607 120.812 120.200 0.007 0.000 2.077 382 E HA -0.272 4.080 4.350 0.004 0.000 0.193 382 E C 1.998 178.597 176.600 -0.002 0.000 0.989 382 E CA 1.549 57.937 56.400 -0.020 0.000 0.800 382 E CB -0.032 29.638 29.700 -0.051 0.000 0.746 382 E HN 0.405 nan 8.360 nan 0.000 0.452 383 E N -0.545 119.665 120.200 0.016 0.000 2.051 383 E HA -0.168 4.185 4.350 0.004 0.000 0.192 383 E C 1.999 178.629 176.600 0.050 0.000 0.991 383 E CA 1.608 58.028 56.400 0.032 0.000 0.799 383 E CB 0.019 29.747 29.700 0.047 0.000 0.748 383 E HN 0.210 nan 8.360 nan 0.000 0.449 384 V N 2.056 122.005 119.914 0.057 0.000 2.358 384 V HA -0.282 3.841 4.120 0.004 0.000 0.246 384 V C 2.452 178.599 176.094 0.088 0.000 1.047 384 V CA 1.985 64.295 62.300 0.016 0.000 1.035 384 V CB -0.898 30.825 31.823 -0.167 0.000 0.658 384 V HN 0.451 nan 8.190 nan 0.000 0.452 385 N N 0.523 119.321 118.700 0.164 0.000 2.036 385 N HA -0.275 4.467 4.740 0.004 0.000 0.195 385 N C 1.929 177.385 175.510 -0.089 0.000 1.037 385 N CA 1.982 54.971 53.050 -0.103 0.000 0.855 385 N CB -0.077 38.174 38.487 -0.393 0.000 1.033 385 N HN 0.494 nan 8.380 nan 0.000 0.423 386 K N 0.530 120.900 120.400 -0.051 0.000 2.097 386 K HA -0.146 4.176 4.320 0.004 0.000 0.206 386 K C 2.020 178.625 176.600 0.008 0.000 1.049 386 K CA 1.080 57.348 56.287 -0.032 0.000 0.933 386 K CB -0.100 32.387 32.500 -0.021 0.000 0.717 386 K HN 0.353 nan 8.250 nan 0.000 0.442 387 E N 1.015 121.242 120.200 0.044 0.000 2.072 387 E HA -0.143 4.209 4.350 0.004 0.000 0.191 387 E C 1.924 178.580 176.600 0.093 0.000 0.985 387 E CA 0.797 57.245 56.400 0.081 0.000 0.801 387 E CB 0.073 29.852 29.700 0.131 0.000 0.750 387 E HN 0.216 nan 8.360 nan 0.000 0.452 388 I N 0.815 121.447 120.570 0.104 0.000 2.179 388 I HA -0.243 3.929 4.170 0.004 0.000 0.242 388 I C 2.564 178.714 176.117 0.055 0.000 1.088 388 I CA 1.415 62.784 61.300 0.115 0.000 1.357 388 I CB -0.257 37.835 38.000 0.153 0.000 1.051 388 I HN 0.162 nan 8.210 nan 0.000 0.409 389 E N 0.719 120.924 120.200 0.009 0.000 2.110 389 E HA -0.235 4.117 4.350 0.004 0.000 0.193 389 E C 2.182 178.782 176.600 0.001 0.000 0.988 389 E CA 1.835 58.227 56.400 -0.014 0.000 0.804 389 E CB -0.101 29.566 29.700 -0.054 0.000 0.745 389 E HN 0.346 nan 8.360 nan 0.000 0.458 390 S N -1.405 114.300 115.700 0.010 0.000 2.371 390 S HA -0.074 4.398 4.470 0.004 0.000 0.221 390 S C 1.985 176.597 174.600 0.021 0.000 1.036 390 S CA 1.611 59.819 58.200 0.012 0.000 0.965 390 S CB -0.478 62.730 63.200 0.013 0.000 0.845 390 S HN 0.487 nan 8.310 nan 0.000 0.475 391 T N -2.620 111.954 114.554 0.034 0.000 3.054 391 T HA 0.361 4.714 4.350 0.004 0.000 0.255 391 T C 0.735 175.459 174.700 0.039 0.000 1.035 391 T CA 0.861 62.982 62.100 0.034 0.000 0.941 391 T CB -0.081 68.811 68.868 0.041 0.000 1.026 391 T HN 0.364 nan 8.240 nan 0.000 0.533 392 S N -0.456 115.274 115.700 0.050 0.000 2.929 392 S HA -0.161 4.311 4.470 0.004 0.000 0.271 392 S C 0.349 174.995 174.600 0.078 0.000 1.295 392 S CA 1.462 59.695 58.200 0.055 0.000 1.277 392 S CB -2.174 61.047 63.200 0.034 0.000 1.557 392 S HN 0.977 nan 8.310 nan 0.000 0.666 393 T N -0.668 113.946 114.554 0.100 0.000 2.647 393 T HA 0.711 5.063 4.350 0.004 0.000 0.295 393 T C -1.895 172.950 174.700 0.242 0.000 1.126 393 T CA -0.093 62.084 62.100 0.128 0.000 1.040 393 T CB 1.456 70.328 68.868 0.007 0.000 1.472 393 T HN 0.637 nan 8.240 nan 0.000 0.500 394 Y N -0.577 119.731 120.300 0.013 0.000 2.638 394 Y HA 0.792 5.344 4.550 0.003 0.000 0.335 394 Y C -1.330 174.582 175.900 0.021 0.000 1.155 394 Y CA -1.268 56.851 58.100 0.031 0.000 1.046 394 Y CB 1.041 39.539 38.460 0.063 0.000 1.303 394 Y HN 0.338 nan 8.280 nan 0.000 0.460 395 Q N 2.481 122.311 119.800 0.050 0.000 2.282 395 Q HA 0.470 4.812 4.340 0.004 0.000 0.260 395 Q C -0.874 175.165 176.000 0.066 0.000 0.964 395 Q CA -0.797 54.988 55.803 -0.030 0.000 0.880 395 Q CB 2.802 31.556 28.738 0.028 0.000 1.286 395 Q HN 0.792 nan 8.270 nan 0.000 0.445 396 L N 2.199 123.421 121.223 -0.001 0.000 2.397 396 L HA 0.200 4.542 4.340 0.004 0.000 0.271 396 L C 0.745 177.649 176.870 0.056 0.000 1.148 396 L CA -0.516 54.369 54.840 0.076 0.000 0.825 396 L CB 0.299 42.376 42.059 0.030 0.000 1.117 396 L HN 0.204 nan 8.230 nan 0.000 0.456 397 K N 1.593 122.025 120.400 0.054 0.000 2.276 397 K HA 0.026 4.349 4.320 0.004 0.000 0.259 397 K C 0.515 177.099 176.600 -0.026 0.000 1.001 397 K CA -0.253 56.041 56.287 0.012 0.000 0.927 397 K CB 0.549 33.048 32.500 -0.002 0.000 0.969 397 K HN 0.444 nan 8.250 nan 0.000 0.490 398 D N 0.687 121.074 120.400 -0.022 0.000 2.149 398 D HA -0.147 4.495 4.640 0.004 0.000 0.198 398 D C 1.638 177.914 176.300 -0.040 0.000 0.990 398 D CA 1.927 55.906 54.000 -0.035 0.000 0.839 398 D CB -0.278 40.508 40.800 -0.022 0.000 0.948 398 D HN 0.726 nan 8.370 nan 0.000 0.460 399 T N -0.722 113.807 114.554 -0.042 0.000 2.720 399 T HA -0.166 4.186 4.350 0.004 0.000 0.268 399 T C 1.816 176.449 174.700 -0.111 0.000 1.037 399 T CA 1.208 63.289 62.100 -0.031 0.000 1.144 399 T CB -0.409 68.462 68.868 0.004 0.000 0.864 399 T HN 0.221 nan 8.240 nan 0.000 0.444 400 E N 0.800 120.837 120.200 -0.273 0.000 2.106 400 E HA 0.036 4.388 4.350 0.004 0.000 0.192 400 E C 2.095 178.752 176.600 0.095 0.000 0.984 400 E CA 0.801 57.053 56.400 -0.246 0.000 0.806 400 E CB -0.279 29.335 29.700 -0.143 0.000 0.750 400 E HN 0.328 nan 8.360 nan 0.000 0.458 401 L N 0.969 122.184 121.223 -0.014 0.000 2.046 401 L HA -0.146 4.196 4.340 0.004 0.000 0.208 401 L C 2.030 178.872 176.870 -0.047 0.000 1.077 401 L CA 1.483 56.269 54.840 -0.089 0.000 0.747 401 L CB -0.130 41.831 42.059 -0.163 0.000 0.896 401 L HN 0.097 nan 8.230 nan 0.000 0.432 402 I N -1.682 118.891 120.570 0.006 0.000 2.179 402 I HA -0.336 3.836 4.170 0.004 0.000 0.242 402 I C 2.374 178.582 176.117 0.153 0.000 1.088 402 I CA 1.686 63.009 61.300 0.038 0.000 1.357 402 I CB -0.495 37.527 38.000 0.036 0.000 1.051 402 I HN 0.356 nan 8.210 nan 0.000 0.409 403 Y N 1.670 122.053 120.300 0.138 0.000 2.128 403 Y HA -0.216 4.336 4.550 0.004 0.000 0.284 403 Y C 2.368 178.471 175.900 0.338 0.000 1.154 403 Y CA 1.709 59.978 58.100 0.283 0.000 1.149 403 Y CB -0.831 37.801 38.460 0.288 0.000 0.976 403 Y HN 0.088 nan 8.280 nan 0.000 0.505 404 G N -0.139 108.838 108.800 0.296 0.000 2.421 404 G HA2 -0.264 3.698 3.960 0.004 0.000 0.216 404 G HA3 -0.264 3.698 3.960 0.004 0.000 0.216 404 G C 1.815 176.678 174.900 -0.062 0.000 1.171 404 G CA 1.068 46.242 45.100 0.124 0.000 0.775 404 G HN 0.625 nan 8.290 nan 0.000 0.543 405 A N 0.726 123.501 122.820 -0.074 0.000 1.902 405 A HA 0.015 4.337 4.320 0.004 0.000 0.217 405 A C 2.301 179.913 177.584 0.046 0.000 1.181 405 A CA 1.957 53.943 52.037 -0.086 0.000 0.623 405 A CB -0.350 18.611 19.000 -0.064 0.000 0.818 405 A HN 0.376 nan 8.150 nan 0.000 0.443 406 K N -1.342 119.131 120.400 0.122 0.000 2.057 406 K HA -0.175 4.147 4.320 0.004 0.000 0.207 406 K C 1.929 178.585 176.600 0.093 0.000 1.049 406 K CA 1.779 58.213 56.287 0.244 0.000 0.931 406 K CB -0.296 32.378 32.500 0.289 0.000 0.714 406 K HN 0.650 nan 8.250 nan 0.000 0.440 407 H N -0.192 118.797 119.070 -0.135 0.000 2.428 407 H HA 0.049 4.607 4.556 0.004 0.000 0.296 407 H C 1.883 177.073 175.328 -0.230 0.000 1.062 407 H CA 1.140 57.006 56.048 -0.302 0.000 1.350 407 H CB -0.066 29.423 29.762 -0.454 0.000 1.403 407 H HN 0.245 nan 8.280 nan 0.000 0.533 408 A N 0.500 123.218 122.820 -0.169 0.000 1.908 408 A HA -0.215 4.107 4.320 0.004 0.000 0.218 408 A C 2.052 179.603 177.584 -0.055 0.000 1.181 408 A CA 1.539 53.353 52.037 -0.372 0.000 0.627 408 A CB -0.977 17.363 19.000 -1.100 0.000 0.818 408 A HN 0.595 nan 8.150 nan 0.000 0.445 409 W N 0.841 122.108 121.300 -0.054 0.000 2.354 409 W HA -0.126 4.536 4.660 0.003 0.000 0.315 409 W C 2.381 178.862 176.519 -0.062 0.000 1.206 409 W CA 1.510 58.894 57.345 0.066 0.000 1.290 409 W CB -0.807 28.700 29.460 0.079 0.000 1.152 409 W HN 0.377 nan 8.180 nan 0.000 0.489 410 R N 0.281 120.672 120.500 -0.182 0.000 2.133 410 R HA -0.217 4.125 4.340 0.004 0.000 0.247 410 R C 1.552 177.662 176.300 -0.317 0.000 1.151 410 R CA 1.960 57.703 56.100 -0.596 0.000 0.971 410 R CB -0.567 28.959 30.300 -1.289 0.000 0.866 410 R HN 0.110 nan 8.270 nan 0.000 0.447 411 N N 0.010 118.597 118.700 -0.188 0.000 2.398 411 N HA 0.024 4.766 4.740 0.004 0.000 0.188 411 N C -0.499 174.985 175.510 -0.045 0.000 1.122 411 N CA 0.616 53.596 53.050 -0.118 0.000 0.866 411 N CB 0.614 39.044 38.487 -0.095 0.000 0.970 411 N HN 0.166 nan 8.380 nan 0.000 0.462 412 A N 1.040 123.888 122.820 0.047 0.000 2.544 412 A HA 0.193 4.515 4.320 0.004 0.000 0.301 412 A C 1.423 179.021 177.584 0.024 0.000 1.368 412 A CA -0.289 51.799 52.037 0.086 0.000 1.045 412 A CB -0.164 18.966 19.000 0.216 0.000 1.129 412 A HN 0.255 nan 8.150 nan 0.000 0.540 413 S N 2.731 118.400 115.700 -0.052 0.000 2.442 413 S HA -0.178 4.294 4.470 0.004 0.000 0.236 413 S C 1.481 176.037 174.600 -0.074 0.000 1.007 413 S CA 1.200 59.358 58.200 -0.070 0.000 0.965 413 S CB -0.245 62.878 63.200 -0.129 0.000 0.773 413 S HN 0.755 nan 8.310 nan 0.000 0.504 414 R N -0.366 120.057 120.500 -0.128 0.000 2.310 414 R HA 0.247 4.590 4.340 0.004 0.000 0.202 414 R C 0.278 176.590 176.300 0.020 0.000 0.933 414 R CA 0.108 56.138 56.100 -0.117 0.000 1.054 414 R CB -0.247 29.774 30.300 -0.464 0.000 0.985 414 R HN 0.430 nan 8.270 nan 0.000 0.489 415 C N 0.645 119.957 119.300 0.020 0.000 2.281 415 C HA 0.208 4.670 4.460 0.004 0.000 0.336 415 C C 1.896 176.863 174.990 -0.038 0.000 1.217 415 C CA -0.680 58.380 59.018 0.071 0.000 1.730 415 C CB 0.397 28.268 27.740 0.219 0.000 2.338 415 C HN 0.280 nan 8.230 nan 0.000 0.521 416 V N 6.103 125.946 119.914 -0.120 0.000 3.306 416 V HA 0.169 4.291 4.120 0.004 0.000 0.264 416 V C 1.838 177.976 176.094 0.074 0.000 1.149 416 V CA 2.208 64.340 62.300 -0.281 0.000 1.143 416 V CB -0.173 31.512 31.823 -0.230 0.000 0.767 416 V HN 1.073 nan 8.190 nan 0.000 0.476 417 G N -0.686 108.194 108.800 0.133 0.000 3.233 417 G HA2 0.016 3.978 3.960 0.004 0.000 0.227 417 G HA3 0.016 3.978 3.960 0.004 0.000 0.227 417 G C 1.299 176.266 174.900 0.113 0.000 1.175 417 G CA -0.300 44.892 45.100 0.153 0.000 0.781 417 G HN 0.452 nan 8.290 nan 0.000 0.542 418 R N -0.156 120.369 120.500 0.041 0.000 2.316 418 R HA 0.173 4.515 4.340 0.004 0.000 0.202 418 R C 2.007 177.827 176.300 -0.801 0.000 1.029 418 R CA -0.005 55.849 56.100 -0.409 0.000 1.018 418 R CB -0.174 29.980 30.300 -0.243 0.000 0.888 418 R HN 0.418 nan 8.270 nan 0.000 0.471 419 I N 1.046 121.265 120.570 -0.585 0.000 2.423 419 I HA -0.287 3.885 4.170 0.004 0.000 0.254 419 I C 1.316 177.248 176.117 -0.309 0.000 1.151 419 I CA 1.405 62.457 61.300 -0.413 0.000 1.421 419 I CB 0.164 38.130 38.000 -0.057 0.000 1.079 419 I HN 0.223 nan 8.210 nan 0.000 0.431 420 Q N 0.472 120.054 119.800 -0.363 0.000 2.403 420 Q HA -0.102 4.240 4.340 0.004 0.000 0.203 420 Q C 1.605 177.110 176.000 -0.825 0.000 0.932 420 Q CA 0.403 55.986 55.803 -0.366 0.000 0.945 420 Q CB -0.167 28.533 28.738 -0.063 0.000 1.045 420 Q HN 0.789 nan 8.270 nan 0.000 0.511 421 W N 0.970 121.552 121.300 -1.196 0.000 2.350 421 W HA -0.170 4.492 4.660 0.004 0.000 0.289 421 W C 1.334 177.499 176.519 -0.589 0.000 1.215 421 W CA 1.434 57.887 57.345 -1.487 0.000 1.236 421 W CB -1.202 27.571 29.460 -1.144 0.000 1.130 421 W HN 0.154 nan 8.180 nan 0.000 0.541 422 S N 0.447 115.222 115.700 -1.541 0.000 2.522 422 S HA -0.020 4.452 4.470 0.004 0.000 0.227 422 S C 0.948 175.253 174.600 -0.492 0.000 0.986 422 S CA 0.444 57.889 58.200 -1.258 0.000 0.929 422 S CB -0.378 61.934 63.200 -1.479 0.000 0.769 422 S HN 0.299 nan 8.310 nan 0.000 0.529 423 K N 0.961 121.174 120.400 -0.312 0.000 2.356 423 K HA 0.479 4.801 4.320 0.004 0.000 0.243 423 K C -1.602 175.081 176.600 0.139 0.000 1.072 423 K CA -0.667 55.581 56.287 -0.064 0.000 1.014 423 K CB 0.322 32.815 32.500 -0.012 0.000 1.523 423 K HN 0.289 nan 8.250 nan 0.000 0.455 424 L N 3.072 124.361 121.223 0.111 0.000 2.476 424 L HA 0.308 4.650 4.340 0.004 0.000 0.269 424 L C -1.370 175.489 176.870 -0.019 0.000 0.965 424 L CA -0.403 54.532 54.840 0.159 0.000 0.845 424 L CB 1.945 44.170 42.059 0.277 0.000 1.259 424 L HN 0.428 nan 8.230 nan 0.000 0.403 425 Q N 3.259 122.991 119.800 -0.113 0.000 2.294 425 Q HA 0.569 4.911 4.340 0.004 0.000 0.257 425 Q C -1.560 174.088 176.000 -0.588 0.000 0.955 425 Q CA -0.152 55.416 55.803 -0.391 0.000 0.936 425 Q CB 1.326 29.748 28.738 -0.527 0.000 1.188 425 Q HN 0.533 nan 8.270 nan 0.000 0.420 426 V N 6.015 125.603 119.914 -0.545 0.000 2.370 426 V HA 0.407 4.529 4.120 0.004 0.000 0.279 426 V C -0.713 175.032 176.094 -0.582 0.000 1.029 426 V CA -0.560 61.469 62.300 -0.452 0.000 0.870 426 V CB 0.416 32.101 31.823 -0.229 0.000 0.984 426 V HN 0.640 nan 8.190 nan 0.000 0.451 427 F N 2.715 122.543 119.950 -0.204 0.000 2.385 427 F HA 0.384 4.913 4.527 0.004 0.000 0.360 427 F C 0.438 176.084 175.800 -0.258 0.000 1.122 427 F CA -1.162 56.719 58.000 -0.199 0.000 1.090 427 F CB 1.029 39.925 39.000 -0.173 0.000 1.150 427 F HN 0.440 nan 8.300 nan 0.000 0.472 428 D N 3.117 123.494 120.400 -0.039 0.000 2.365 428 D HA 0.391 5.033 4.640 0.004 0.000 0.237 428 D C 0.154 176.291 176.300 -0.271 0.000 1.190 428 D CA -0.021 53.880 54.000 -0.166 0.000 0.867 428 D CB 1.170 41.913 40.800 -0.096 0.000 1.050 428 D HN 0.599 nan 8.370 nan 0.000 0.491 429 A N 4.535 127.011 122.820 -0.573 0.000 2.610 429 A HA 0.165 4.487 4.320 0.004 0.000 0.286 429 A C 1.595 178.877 177.584 -0.503 0.000 1.306 429 A CA -0.383 51.056 52.037 -0.996 0.000 0.942 429 A CB -0.032 17.845 19.000 -1.871 0.000 1.112 429 A HN 0.556 nan 8.150 nan 0.000 0.527 430 R N 0.520 120.858 120.500 -0.270 0.000 2.280 430 R HA -0.080 4.263 4.340 0.004 0.000 0.207 430 R C 0.706 176.954 176.300 -0.087 0.000 1.043 430 R CA 1.178 57.188 56.100 -0.151 0.000 1.006 430 R CB 0.028 30.291 30.300 -0.062 0.000 0.885 430 R HN 0.662 nan 8.270 nan 0.000 0.467 431 D N -0.724 119.657 120.400 -0.032 0.000 2.340 431 D HA -0.061 4.581 4.640 0.004 0.000 0.220 431 D C 0.240 176.618 176.300 0.130 0.000 1.039 431 D CA -0.241 53.796 54.000 0.061 0.000 0.866 431 D CB -0.469 40.392 40.800 0.101 0.000 0.913 431 D HN -0.007 nan 8.370 nan 0.000 0.523 432 C N 1.447 120.815 119.300 0.114 0.000 2.637 432 C HA 0.444 4.906 4.460 0.004 0.000 0.418 432 C C 1.851 177.022 174.990 0.303 0.000 1.319 432 C CA 0.713 59.897 59.018 0.276 0.000 1.949 432 C CB -0.142 27.817 27.740 0.364 0.000 2.639 432 C HN 0.559 nan 8.230 nan 0.000 0.594 433 T N 0.615 115.390 114.554 0.368 0.000 2.958 433 T HA 0.259 4.611 4.350 0.004 0.000 0.256 433 T C 0.368 175.266 174.700 0.330 0.000 0.983 433 T CA 0.610 62.950 62.100 0.401 0.000 0.924 433 T CB -0.093 68.922 68.868 0.245 0.000 1.136 433 T HN 0.867 nan 8.240 nan 0.000 0.506 434 T N -1.794 112.932 114.554 0.286 0.000 2.901 434 T HA 0.806 5.158 4.350 0.004 0.000 0.293 434 T C 1.373 176.171 174.700 0.163 0.000 1.084 434 T CA -0.240 61.971 62.100 0.184 0.000 1.008 434 T CB 1.498 70.484 68.868 0.197 0.000 1.170 434 T HN 0.069 nan 8.240 nan 0.000 0.509 435 A N -0.014 122.874 122.820 0.113 0.000 1.969 435 A HA -0.015 4.307 4.320 0.004 0.000 0.218 435 A C 1.968 179.521 177.584 -0.051 0.000 1.169 435 A CA 1.694 53.769 52.037 0.063 0.000 0.635 435 A CB -1.413 17.684 19.000 0.162 0.000 0.810 435 A HN 1.009 nan 8.150 nan 0.000 0.445 436 H N -0.733 118.398 119.070 0.102 0.000 2.353 436 H HA -0.020 4.538 4.556 0.004 0.000 0.300 436 H C 2.376 177.707 175.328 0.004 0.000 1.090 436 H CA 1.636 57.685 56.048 0.001 0.000 1.327 436 H CB -0.213 29.651 29.762 0.169 0.000 1.383 436 H HN 0.485 nan 8.280 nan 0.000 0.508 437 G N 0.035 108.963 108.800 0.213 0.000 2.418 437 G HA2 -0.266 3.696 3.960 0.004 0.000 0.217 437 G HA3 -0.266 3.696 3.960 0.004 0.000 0.217 437 G C 1.602 176.684 174.900 0.304 0.000 1.158 437 G CA 1.019 46.261 45.100 0.237 0.000 0.771 437 G HN 0.290 nan 8.290 nan 0.000 0.545 438 M N -0.449 119.274 119.600 0.204 0.000 2.108 438 M HA 0.007 4.489 4.480 0.004 0.000 0.261 438 M C 2.318 178.685 176.300 0.112 0.000 1.066 438 M CA 1.389 56.760 55.300 0.118 0.000 1.107 438 M CB -0.485 31.930 32.600 -0.307 0.000 1.356 438 M HN 0.293 nan 8.290 nan 0.000 0.406 439 F N 1.362 121.117 119.950 -0.325 0.000 2.095 439 F HA -0.311 4.218 4.527 0.003 0.000 0.298 439 F C 2.161 177.865 175.800 -0.159 0.000 1.104 439 F CA 2.047 59.788 58.000 -0.433 0.000 1.232 439 F CB -0.263 38.086 39.000 -1.086 0.000 0.987 439 F HN 0.170 nan 8.300 nan 0.000 0.475 440 N N -0.460 118.093 118.700 -0.246 0.000 2.069 440 N HA -0.264 4.479 4.740 0.004 0.000 0.191 440 N C 1.806 177.168 175.510 -0.246 0.000 1.031 440 N CA 2.047 54.910 53.050 -0.312 0.000 0.852 440 N CB -0.743 37.634 38.487 -0.183 0.000 1.018 440 N HN 0.488 nan 8.380 nan 0.000 0.423 441 Y N 0.243 120.503 120.300 -0.066 0.000 2.165 441 Y HA -0.100 4.452 4.550 0.004 0.000 0.286 441 Y C 2.126 177.991 175.900 -0.060 0.000 1.155 441 Y CA 1.146 59.223 58.100 -0.039 0.000 1.164 441 Y CB -0.068 38.470 38.460 0.131 0.000 0.978 441 Y HN 0.137 nan 8.280 nan 0.000 0.513 442 I N -1.776 118.878 120.570 0.140 0.000 2.353 442 I HA -0.308 3.864 4.170 0.004 0.000 0.248 442 I C 2.274 178.339 176.117 -0.087 0.000 1.119 442 I CA 0.616 61.945 61.300 0.047 0.000 1.417 442 I CB -0.429 37.603 38.000 0.053 0.000 1.078 442 I HN 0.294 nan 8.210 nan 0.000 0.421 443 C N 0.861 119.998 119.300 -0.272 0.000 2.413 443 C HA -0.153 4.309 4.460 0.004 0.000 0.276 443 C C 2.628 177.527 174.990 -0.151 0.000 1.248 443 C CA 0.968 59.817 59.018 -0.282 0.000 1.742 443 C CB -1.386 26.062 27.740 -0.485 0.000 2.017 443 C HN 0.548 nan 8.230 nan 0.000 0.481 444 N N -0.215 118.379 118.700 -0.177 0.000 2.166 444 N HA -0.131 4.611 4.740 0.004 0.000 0.186 444 N C 1.440 176.861 175.510 -0.148 0.000 1.019 444 N CA 1.403 54.340 53.050 -0.188 0.000 0.856 444 N CB -0.815 37.492 38.487 -0.299 0.000 0.993 444 N HN 0.768 nan 8.380 nan 0.000 0.426 445 H N 0.279 119.213 119.070 -0.227 0.000 2.293 445 H HA -0.034 4.524 4.556 0.003 0.000 0.300 445 H C 1.826 177.199 175.328 0.075 0.000 1.082 445 H CA 1.663 57.663 56.048 -0.080 0.000 1.308 445 H CB 0.066 29.830 29.762 0.003 0.000 1.375 445 H HN -0.097 nan 8.280 nan 0.000 0.495 446 V N 1.020 121.094 119.914 0.266 0.000 2.282 446 V HA -0.293 3.829 4.120 0.004 0.000 0.249 446 V C 2.508 178.686 176.094 0.140 0.000 1.057 446 V CA 2.355 64.762 62.300 0.179 0.000 1.032 446 V CB -0.583 31.267 31.823 0.045 0.000 0.645 446 V HN 0.429 nan 8.190 nan 0.000 0.447 447 K N -1.094 119.356 120.400 0.085 0.000 2.057 447 K HA -0.230 4.092 4.320 0.004 0.000 0.207 447 K C 2.252 178.905 176.600 0.088 0.000 1.049 447 K CA 1.868 58.191 56.287 0.059 0.000 0.931 447 K CB -0.338 32.174 32.500 0.019 0.000 0.714 447 K HN 0.541 nan 8.250 nan 0.000 0.440 448 Y N 0.603 120.918 120.300 0.026 0.000 2.145 448 Y HA -0.184 4.368 4.550 0.003 0.000 0.286 448 Y C 1.972 177.935 175.900 0.106 0.000 1.145 448 Y CA 1.800 59.943 58.100 0.072 0.000 1.148 448 Y CB -0.401 38.136 38.460 0.129 0.000 0.981 448 Y HN 0.138 nan 8.280 nan 0.000 0.507 449 A N -0.888 122.080 122.820 0.248 0.000 1.930 449 A HA -0.130 4.192 4.320 0.004 0.000 0.217 449 A C 2.181 179.821 177.584 0.092 0.000 1.175 449 A CA 2.085 54.235 52.037 0.189 0.000 0.627 449 A CB -1.206 17.977 19.000 0.304 0.000 0.815 449 A HN 0.518 nan 8.150 nan 0.000 0.443 450 T N -0.268 114.339 114.554 0.088 0.000 2.770 450 T HA -0.086 4.266 4.350 0.004 0.000 0.263 450 T C 1.088 175.791 174.700 0.005 0.000 1.039 450 T CA 1.219 63.360 62.100 0.068 0.000 1.142 450 T CB -0.373 68.537 68.868 0.071 0.000 0.868 450 T HN 0.628 nan 8.240 nan 0.000 0.435 451 N N 1.206 119.879 118.700 -0.046 0.000 2.716 451 N HA -0.227 4.515 4.740 0.004 0.000 0.250 451 N C -0.307 175.173 175.510 -0.050 0.000 1.033 451 N CA 0.720 53.717 53.050 -0.088 0.000 0.727 451 N CB -1.529 36.862 38.487 -0.160 0.000 0.950 451 N HN 0.576 nan 8.380 nan 0.000 0.541 452 K N -2.530 117.854 120.400 -0.027 0.000 3.088 452 K HA -0.230 4.092 4.320 0.004 0.000 0.273 452 K C 0.997 177.580 176.600 -0.029 0.000 1.111 452 K CA 1.041 57.313 56.287 -0.024 0.000 0.803 452 K CB -1.760 30.723 32.500 -0.028 0.000 1.226 452 K HN 0.965 nan 8.250 nan 0.000 0.485 453 G N 0.529 109.318 108.800 -0.017 0.000 2.218 453 G HA2 -0.311 3.651 3.960 0.004 0.000 0.216 453 G HA3 -0.311 3.651 3.960 0.004 0.000 0.216 453 G C -0.140 174.745 174.900 -0.026 0.000 0.994 453 G CA 0.125 45.215 45.100 -0.016 0.000 0.637 453 G HN 0.474 nan 8.290 nan 0.000 0.505 454 N N 1.177 119.849 118.700 -0.047 0.000 3.034 454 N HA 0.409 5.152 4.740 0.004 0.000 0.265 454 N C 0.170 175.643 175.510 -0.062 0.000 1.166 454 N CA -0.679 52.324 53.050 -0.078 0.000 1.081 454 N CB -0.105 38.332 38.487 -0.083 0.000 1.378 454 N HN 0.127 nan 8.380 nan 0.000 0.520 455 L N 2.449 123.660 121.223 -0.021 0.000 2.525 455 L HA 0.078 4.421 4.340 0.004 0.000 0.278 455 L C 0.661 177.645 176.870 0.191 0.000 1.218 455 L CA 0.962 55.874 54.840 0.120 0.000 0.878 455 L CB 0.294 42.525 42.059 0.287 0.000 1.127 455 L HN 0.368 nan 8.230 nan 0.000 0.492 456 R N 1.654 122.277 120.500 0.205 0.000 2.561 456 R HA 0.451 4.793 4.340 0.004 0.000 0.297 456 R C -0.568 175.908 176.300 0.294 0.000 0.969 456 R CA -0.698 55.547 56.100 0.242 0.000 0.879 456 R CB 1.702 32.008 30.300 0.010 0.000 1.178 456 R HN 0.565 nan 8.270 nan 0.000 0.445 457 S N 1.404 117.282 115.700 0.298 0.000 2.549 457 S HA 0.480 4.952 4.470 0.004 0.000 0.283 457 S C -0.252 174.403 174.600 0.093 0.000 1.320 457 S CA -0.217 58.052 58.200 0.115 0.000 1.058 457 S CB 1.231 64.456 63.200 0.041 0.000 0.882 457 S HN 0.701 nan 8.310 nan 0.000 0.498 458 A N 2.515 125.340 122.820 0.009 0.000 2.606 458 A HA 0.820 5.142 4.320 0.004 0.000 0.293 458 A C -1.304 176.268 177.584 -0.021 0.000 1.082 458 A CA -0.665 51.304 52.037 -0.114 0.000 0.685 458 A CB 1.164 20.029 19.000 -0.225 0.000 1.284 458 A HN 0.802 nan 8.150 nan 0.000 0.408 459 I N 0.411 120.956 120.570 -0.042 0.000 2.619 459 I HA 0.647 4.819 4.170 0.004 0.000 0.292 459 I C -1.073 175.138 176.117 0.157 0.000 1.100 459 I CA -0.100 61.307 61.300 0.180 0.000 1.043 459 I CB 2.397 40.469 38.000 0.120 0.000 1.239 459 I HN 0.600 nan 8.210 nan 0.000 0.420 460 T N 7.871 122.578 114.554 0.256 0.000 2.779 460 T HA 0.581 4.933 4.350 0.004 0.000 0.280 460 T C -0.395 174.128 174.700 -0.295 0.000 0.987 460 T CA -0.237 61.859 62.100 -0.007 0.000 0.966 460 T CB 0.956 69.831 68.868 0.012 0.000 0.933 460 T HN 0.307 nan 8.240 nan 0.000 0.442 461 I N 3.998 124.293 120.570 -0.458 0.000 2.382 461 I HA 0.413 4.585 4.170 0.004 0.000 0.285 461 I C -0.568 175.233 176.117 -0.527 0.000 1.007 461 I CA -0.687 60.370 61.300 -0.405 0.000 1.142 461 I CB 0.808 38.547 38.000 -0.435 0.000 1.289 461 I HN 0.469 nan 8.210 nan 0.000 0.453 462 F N 6.555 126.431 119.950 -0.123 0.000 2.368 462 F HA 0.455 4.984 4.527 0.003 0.000 0.315 462 F C -1.906 173.762 175.800 -0.219 0.000 1.145 462 F CA -2.341 55.498 58.000 -0.267 0.000 1.095 462 F CB -0.063 38.808 39.000 -0.216 0.000 1.286 462 F HN 0.207 nan 8.300 nan 0.000 0.530 463 P HA -0.007 nan 4.420 nan 0.000 0.265 463 P C -0.983 176.250 177.300 -0.111 0.000 1.193 463 P CA -0.145 62.793 63.100 -0.270 0.000 0.765 463 P CB 0.245 31.610 31.700 -0.558 0.000 0.823 464 Q N 3.172 122.842 119.800 -0.216 0.000 2.474 464 Q HA 0.061 4.403 4.340 0.004 0.000 0.256 464 Q C 0.170 176.038 176.000 -0.221 0.000 1.048 464 Q CA -0.430 55.043 55.803 -0.549 0.000 0.922 464 Q CB 0.578 28.699 28.738 -1.029 0.000 1.288 464 Q HN 0.318 nan 8.270 nan 0.000 0.484 465 R N 0.536 120.913 120.500 -0.204 0.000 2.638 465 R HA -0.054 4.288 4.340 0.004 0.000 0.268 465 R C 0.344 176.598 176.300 -0.077 0.000 1.006 465 R CA 1.240 57.295 56.100 -0.075 0.000 1.088 465 R CB 0.463 30.714 30.300 -0.082 0.000 0.950 465 R HN 0.969 nan 8.270 nan 0.000 0.419 466 T N -0.648 113.906 114.554 0.001 0.000 3.556 466 T HA 0.008 4.360 4.350 0.004 0.000 0.204 466 T C 0.912 175.622 174.700 0.016 0.000 0.896 466 T CA 0.268 62.364 62.100 -0.007 0.000 1.380 466 T CB -0.240 68.622 68.868 -0.009 0.000 1.584 466 T HN 0.715 nan 8.240 nan 0.000 0.411 467 D N 0.766 121.208 120.400 0.069 0.000 2.349 467 D HA 0.294 4.936 4.640 0.004 0.000 0.214 467 D C 1.621 177.957 176.300 0.061 0.000 1.063 467 D CA 0.653 54.696 54.000 0.072 0.000 0.847 467 D CB -0.360 40.503 40.800 0.105 0.000 0.933 467 D HN 0.943 nan 8.370 nan 0.000 0.513 468 G N 0.856 109.693 108.800 0.061 0.000 2.179 468 G HA2 -0.349 3.613 3.960 0.004 0.000 0.260 468 G HA3 -0.349 3.613 3.960 0.004 0.000 0.260 468 G C 0.963 175.866 174.900 0.004 0.000 0.977 468 G CA 0.446 45.561 45.100 0.024 0.000 0.641 468 G HN 0.461 nan 8.290 nan 0.000 0.533 469 K N -0.649 119.763 120.400 0.020 0.000 2.358 469 K HA 0.269 4.591 4.320 0.004 0.000 0.200 469 K C 0.612 177.009 176.600 -0.339 0.000 1.030 469 K CA 0.202 56.404 56.287 -0.142 0.000 1.097 469 K CB 0.404 32.804 32.500 -0.166 0.000 0.862 469 K HN 0.509 nan 8.250 nan 0.000 0.534 470 H N 0.309 119.376 119.070 -0.003 0.000 2.549 470 H HA 0.175 4.733 4.556 0.004 0.000 0.253 470 H C -1.006 174.331 175.328 0.015 0.000 1.170 470 H CA -0.687 55.359 56.048 -0.003 0.000 0.943 470 H CB 0.293 30.072 29.762 0.028 0.000 1.849 470 H HN -0.011 nan 8.280 nan 0.000 0.603 471 D N 0.367 120.810 120.400 0.072 0.000 2.414 471 D HA 0.020 4.662 4.640 0.004 0.000 0.242 471 D C -0.008 176.330 176.300 0.063 0.000 1.129 471 D CA 0.223 54.294 54.000 0.118 0.000 0.885 471 D CB 0.580 41.420 40.800 0.066 0.000 1.198 471 D HN 0.105 nan 8.370 nan 0.000 0.437 472 F N 2.193 122.171 119.950 0.047 0.000 2.427 472 F HA 0.321 4.850 4.527 0.003 0.000 0.352 472 F C 1.058 176.873 175.800 0.024 0.000 1.100 472 F CA -0.071 57.940 58.000 0.018 0.000 1.191 472 F CB 0.634 39.647 39.000 0.021 0.000 1.128 472 F HN -0.155 nan 8.300 nan 0.000 0.533 473 R N 1.969 122.552 120.500 0.138 0.000 2.651 473 R HA 0.520 4.862 4.340 0.004 0.000 0.278 473 R C -1.620 174.789 176.300 0.182 0.000 1.010 473 R CA -0.992 55.195 56.100 0.145 0.000 0.896 473 R CB 1.991 32.365 30.300 0.123 0.000 1.211 473 R HN 0.341 nan 8.270 nan 0.000 0.456 474 V N 2.977 122.975 119.914 0.140 0.000 2.383 474 V HA 0.147 4.269 4.120 0.004 0.000 0.275 474 V C 0.391 176.635 176.094 0.251 0.000 1.036 474 V CA -0.398 61.996 62.300 0.157 0.000 0.889 474 V CB 1.159 33.016 31.823 0.057 0.000 0.985 474 V HN 0.733 nan 8.190 nan 0.000 0.459 475 W N 2.219 123.545 121.300 0.043 0.000 2.518 475 W HA 0.048 4.711 4.660 0.004 0.000 0.273 475 W C 1.048 177.576 176.519 0.016 0.000 1.247 475 W CA -0.444 57.002 57.345 0.168 0.000 1.288 475 W CB -0.684 29.022 29.460 0.411 0.000 1.107 475 W HN 0.523 nan 8.180 nan 0.000 0.586 476 N N -0.058 118.628 118.700 -0.024 0.000 2.454 476 N HA -0.025 4.718 4.740 0.004 0.000 0.254 476 N C 1.099 176.412 175.510 -0.328 0.000 1.228 476 N CA 0.689 53.393 53.050 -0.576 0.000 0.900 476 N CB 0.629 38.903 38.487 -0.355 0.000 1.089 476 N HN -0.241 nan 8.380 nan 0.000 0.449 477 S N 0.546 116.033 115.700 -0.355 0.000 2.395 477 S HA -0.035 4.437 4.470 0.004 0.000 0.225 477 S C 0.291 174.778 174.600 -0.189 0.000 1.027 477 S CA 0.949 59.035 58.200 -0.190 0.000 0.965 477 S CB 0.036 63.184 63.200 -0.087 0.000 0.812 477 S HN 0.584 nan 8.310 nan 0.000 0.482 478 Q N -0.701 118.972 119.800 -0.212 0.000 2.423 478 Q HA 0.453 4.795 4.340 0.004 0.000 0.278 478 Q C 0.316 176.170 176.000 -0.244 0.000 1.097 478 Q CA -0.425 55.252 55.803 -0.210 0.000 0.809 478 Q CB 1.842 30.503 28.738 -0.129 0.000 1.391 478 Q HN 0.078 nan 8.270 nan 0.000 0.428 479 L N 0.643 121.720 121.223 -0.243 0.000 2.046 479 L HA -0.029 4.313 4.340 0.004 0.000 0.208 479 L C 0.592 177.308 176.870 -0.256 0.000 1.077 479 L CA 1.333 56.043 54.840 -0.216 0.000 0.747 479 L CB -0.075 41.857 42.059 -0.211 0.000 0.896 479 L HN 0.494 nan 8.230 nan 0.000 0.432 480 I N -0.273 120.065 120.570 -0.386 0.000 2.362 480 I HA 0.381 4.553 4.170 0.004 0.000 0.289 480 I C -0.126 175.412 176.117 -0.964 0.000 0.994 480 I CA -0.328 60.585 61.300 -0.646 0.000 1.158 480 I CB 1.638 39.190 38.000 -0.747 0.000 1.315 480 I HN 0.092 nan 8.210 nan 0.000 0.451 481 R N 4.296 124.347 120.500 -0.747 0.000 2.690 481 R HA 0.454 4.796 4.340 0.004 0.000 0.269 481 R C -1.806 174.278 176.300 -0.361 0.000 1.037 481 R CA -0.850 54.903 56.100 -0.578 0.000 0.877 481 R CB 2.349 32.522 30.300 -0.213 0.000 1.255 481 R HN 0.420 nan 8.270 nan 0.000 0.467 482 Y N 0.616 120.948 120.300 0.054 0.000 2.310 482 Y HA 0.493 5.045 4.550 0.003 0.000 0.326 482 Y C 0.857 176.830 175.900 0.121 0.000 1.151 482 Y CA -0.680 57.505 58.100 0.141 0.000 1.195 482 Y CB 1.600 40.239 38.460 0.298 0.000 1.210 482 Y HN 0.625 nan 8.280 nan 0.000 0.483 483 A N 1.700 124.689 122.820 0.282 0.000 2.406 483 A HA 0.571 4.893 4.320 0.004 0.000 0.243 483 A C 0.437 177.938 177.584 -0.138 0.000 1.082 483 A CA 0.352 52.402 52.037 0.023 0.000 0.786 483 A CB -0.215 18.807 19.000 0.036 0.000 1.029 483 A HN 0.891 nan 8.150 nan 0.000 0.495 484 G N -0.610 107.973 108.800 -0.362 0.000 2.617 484 G HA2 0.582 4.544 3.960 0.004 0.000 0.306 484 G HA3 0.582 4.544 3.960 0.004 0.000 0.306 484 G C -1.526 173.105 174.900 -0.448 0.000 1.360 484 G CA -0.319 44.610 45.100 -0.285 0.000 0.983 484 G HN 0.547 nan 8.290 nan 0.000 0.496 485 Y N 0.851 121.175 120.300 0.040 0.000 2.326 485 Y HA 0.442 4.995 4.550 0.004 0.000 0.329 485 Y C 0.341 176.247 175.900 0.009 0.000 0.973 485 Y CA -1.093 57.024 58.100 0.029 0.000 1.162 485 Y CB 2.489 40.960 38.460 0.019 0.000 1.147 485 Y HN 0.496 nan 8.280 nan 0.000 0.456 486 K N 3.325 123.804 120.400 0.133 0.000 2.339 486 K HA 0.206 4.528 4.320 0.004 0.000 0.286 486 K C -0.402 176.244 176.600 0.077 0.000 1.050 486 K CA -0.191 56.145 56.287 0.083 0.000 0.956 486 K CB 0.591 33.124 32.500 0.055 0.000 0.990 486 K HN 0.494 nan 8.250 nan 0.000 0.475 487 Q N 4.430 124.263 119.800 0.054 0.000 2.221 487 Q HA 0.204 4.546 4.340 0.004 0.000 0.242 487 Q C -1.758 174.254 176.000 0.020 0.000 0.940 487 Q CA -2.132 53.689 55.803 0.031 0.000 0.896 487 Q CB 0.653 29.401 28.738 0.018 0.000 1.226 487 Q HN 0.495 nan 8.270 nan 0.000 0.463 488 P HA -0.162 nan 4.420 nan 0.000 0.219 488 P C 0.414 177.718 177.300 0.006 0.000 1.146 488 P CA 1.344 64.447 63.100 0.006 0.000 0.808 488 P CB 0.196 31.895 31.700 -0.002 0.000 0.779 489 D N -1.871 118.532 120.400 0.005 0.000 2.336 489 D HA 0.078 4.720 4.640 0.004 0.000 0.229 489 D C 1.427 177.733 176.300 0.010 0.000 1.061 489 D CA 0.571 54.574 54.000 0.005 0.000 0.875 489 D CB -0.911 39.889 40.800 -0.000 0.000 0.904 489 D HN 0.221 nan 8.370 nan 0.000 0.525 490 G N 0.002 108.811 108.800 0.016 0.000 2.199 490 G HA2 -0.298 3.664 3.960 0.004 0.000 0.254 490 G HA3 -0.298 3.664 3.960 0.004 0.000 0.254 490 G C 0.478 175.393 174.900 0.025 0.000 0.982 490 G CA 0.465 45.579 45.100 0.023 0.000 0.632 490 G HN 0.845 nan 8.290 nan 0.000 0.529 491 S N -0.342 115.369 115.700 0.018 0.000 2.624 491 S HA 0.691 5.163 4.470 0.004 0.000 0.263 491 S C 0.041 174.656 174.600 0.024 0.000 1.287 491 S CA 0.659 58.868 58.200 0.015 0.000 0.990 491 S CB 1.848 65.051 63.200 0.006 0.000 0.950 491 S HN 0.671 nan 8.310 nan 0.000 0.561 492 T N 1.939 116.503 114.554 0.017 0.000 2.824 492 T HA 0.494 4.847 4.350 0.004 0.000 0.282 492 T C -0.828 173.882 174.700 0.017 0.000 0.993 492 T CA -0.557 61.558 62.100 0.025 0.000 0.967 492 T CB 1.158 70.030 68.868 0.007 0.000 0.960 492 T HN 0.586 nan 8.240 nan 0.000 0.441 493 L N 3.621 124.889 121.223 0.075 0.000 2.292 493 L HA 0.717 5.059 4.340 0.004 0.000 0.284 493 L C 0.796 177.729 176.870 0.105 0.000 1.065 493 L CA 1.222 56.117 54.840 0.091 0.000 0.806 493 L CB -0.184 41.960 42.059 0.141 0.000 1.175 493 L HN 1.004 nan 8.230 nan 0.000 0.431 494 G N 4.171 112.960 108.800 -0.018 0.000 2.512 494 G HA2 -0.244 3.718 3.960 0.004 0.000 0.240 494 G HA3 -0.244 3.718 3.960 0.004 0.000 0.240 494 G C -0.657 174.004 174.900 -0.399 0.000 1.246 494 G CA 0.064 45.113 45.100 -0.085 0.000 0.919 494 G HN 0.856 nan 8.290 nan 0.000 0.577 495 D N 1.598 121.864 120.400 -0.224 0.000 2.396 495 D HA 0.551 5.193 4.640 0.004 0.000 0.225 495 D C -0.947 175.298 176.300 -0.091 0.000 1.121 495 D CA -2.003 51.838 54.000 -0.264 0.000 0.853 495 D CB 1.343 42.297 40.800 0.257 0.000 1.043 495 D HN -0.002 nan 8.370 nan 0.000 0.500 496 P HA -0.082 nan 4.420 nan 0.000 0.221 496 P C 0.961 178.298 177.300 0.061 0.000 1.145 496 P CA 0.803 63.902 63.100 -0.002 0.000 0.795 496 P CB 0.235 31.952 31.700 0.028 0.000 0.775 497 A N -0.130 122.749 122.820 0.098 0.000 2.019 497 A HA -0.156 4.167 4.320 0.004 0.000 0.219 497 A C 1.628 179.291 177.584 0.131 0.000 1.164 497 A CA 1.483 53.600 52.037 0.134 0.000 0.644 497 A CB -0.896 18.214 19.000 0.183 0.000 0.805 497 A HN 0.182 nan 8.150 nan 0.000 0.449 498 N N -0.433 118.335 118.700 0.112 0.000 2.275 498 N HA 0.161 4.903 4.740 0.004 0.000 0.236 498 N C 1.004 176.553 175.510 0.064 0.000 1.154 498 N CA 0.187 53.309 53.050 0.119 0.000 0.866 498 N CB 0.760 39.330 38.487 0.139 0.000 1.093 498 N HN 0.208 nan 8.380 nan 0.000 0.515 499 V N 0.945 120.877 119.914 0.030 0.000 2.295 499 V HA -0.255 3.867 4.120 0.004 0.000 0.246 499 V C 2.622 178.698 176.094 -0.029 0.000 1.049 499 V CA 1.779 64.071 62.300 -0.014 0.000 1.024 499 V CB -0.359 31.469 31.823 0.008 0.000 0.648 499 V HN 0.363 nan 8.190 nan 0.000 0.447 500 Q N -0.877 118.917 119.800 -0.011 0.000 2.050 500 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 500 Q C 2.182 178.037 176.000 -0.243 0.000 0.980 500 Q CA 2.239 57.980 55.803 -0.103 0.000 0.840 500 Q CB -0.215 28.492 28.738 -0.051 0.000 0.898 500 Q HN 0.627 nan 8.270 nan 0.000 0.424 501 F N 0.784 120.531 119.950 -0.340 0.000 2.171 501 F HA -0.162 4.368 4.527 0.004 0.000 0.300 501 F C 2.072 177.733 175.800 -0.232 0.000 1.090 501 F CA 1.805 59.566 58.000 -0.400 0.000 1.293 501 F CB -0.398 38.475 39.000 -0.212 0.000 1.013 501 F HN 0.015 nan 8.300 nan 0.000 0.486 502 T N 0.197 114.651 114.554 -0.167 0.000 2.746 502 T HA -0.209 4.143 4.350 0.004 0.000 0.267 502 T C 1.690 176.301 174.700 -0.149 0.000 1.039 502 T CA 1.851 63.837 62.100 -0.190 0.000 1.142 502 T CB -0.358 68.416 68.868 -0.157 0.000 0.866 502 T HN 0.398 nan 8.240 nan 0.000 0.444 503 E N 0.597 120.715 120.200 -0.137 0.000 2.118 503 E HA -0.075 4.277 4.350 0.004 0.000 0.195 503 E C 2.150 178.653 176.600 -0.161 0.000 0.992 503 E CA 0.916 57.256 56.400 -0.100 0.000 0.804 503 E CB -0.326 29.321 29.700 -0.088 0.000 0.741 503 E HN 0.483 nan 8.360 nan 0.000 0.458 504 I N 0.657 121.055 120.570 -0.287 0.000 2.179 504 I HA -0.328 3.844 4.170 0.004 0.000 0.242 504 I C 2.415 178.357 176.117 -0.292 0.000 1.088 504 I CA 0.751 61.877 61.300 -0.289 0.000 1.357 504 I CB -0.294 37.488 38.000 -0.363 0.000 1.051 504 I HN 0.259 nan 8.210 nan 0.000 0.409 505 C N 0.737 119.770 119.300 -0.444 0.000 2.413 505 C HA -0.159 4.303 4.460 0.004 0.000 0.276 505 C C 2.732 177.705 174.990 -0.028 0.000 1.248 505 C CA 0.685 59.499 59.018 -0.340 0.000 1.742 505 C CB -0.871 26.554 27.740 -0.526 0.000 2.017 505 C HN 0.435 nan 8.230 nan 0.000 0.481 506 I N 0.422 121.025 120.570 0.056 0.000 2.252 506 I HA -0.255 3.918 4.170 0.004 0.000 0.245 506 I C 2.780 178.894 176.117 -0.004 0.000 1.102 506 I CA 1.633 62.993 61.300 0.101 0.000 1.385 506 I CB -0.668 37.393 38.000 0.101 0.000 1.064 506 I HN 0.468 nan 8.210 nan 0.000 0.414 507 Q N 0.586 120.350 119.800 -0.060 0.000 2.170 507 Q HA -0.241 4.101 4.340 0.004 0.000 0.203 507 Q C 1.976 177.912 176.000 -0.106 0.000 0.976 507 Q CA 1.267 57.014 55.803 -0.092 0.000 0.858 507 Q CB 0.114 28.779 28.738 -0.123 0.000 0.907 507 Q HN 0.433 nan 8.270 nan 0.000 0.433 508 Q N -1.067 118.667 119.800 -0.109 0.000 2.472 508 Q HA 0.069 4.411 4.340 0.004 0.000 0.208 508 Q C 1.011 176.961 176.000 -0.083 0.000 0.958 508 Q CA 1.085 56.819 55.803 -0.114 0.000 0.932 508 Q CB 0.965 29.616 28.738 -0.146 0.000 1.007 508 Q HN 0.622 nan 8.270 nan 0.000 0.508 509 G N -0.610 108.168 108.800 -0.037 0.000 2.227 509 G HA2 -0.190 3.772 3.960 0.004 0.000 0.168 509 G HA3 -0.190 3.772 3.960 0.004 0.000 0.168 509 G C -0.571 174.360 174.900 0.051 0.000 1.006 509 G CA -0.347 44.742 45.100 -0.018 0.000 0.684 509 G HN 0.251 nan 8.290 nan 0.000 0.489 510 W N 3.952 125.181 121.300 -0.119 0.000 2.251 510 W HA 0.581 5.243 4.660 0.004 0.000 0.327 510 W C 0.185 176.673 176.519 -0.051 0.000 1.361 510 W CA -0.607 56.685 57.345 -0.089 0.000 1.234 510 W CB 0.699 30.103 29.460 -0.093 0.000 1.212 510 W HN -0.068 nan 8.180 nan 0.000 0.557 511 K N 6.672 126.819 120.400 -0.423 0.000 2.250 511 K HA 0.402 4.724 4.320 0.004 0.000 0.285 511 K C -0.053 175.948 176.600 -0.998 0.000 1.097 511 K CA -0.240 55.745 56.287 -0.504 0.000 0.913 511 K CB 0.296 32.622 32.500 -0.291 0.000 1.179 511 K HN 0.498 nan 8.250 nan 0.000 0.462 512 A N 4.807 127.060 122.820 -0.945 0.000 2.409 512 A HA 0.326 4.649 4.320 0.004 0.000 0.262 512 A C -1.326 175.899 177.584 -0.598 0.000 1.113 512 A CA -1.056 50.302 52.037 -1.131 0.000 0.790 512 A CB 0.224 18.937 19.000 -0.479 0.000 1.046 512 A HN 0.370 nan 8.150 nan 0.000 0.496 513 P HA -0.053 nan 4.420 nan 0.000 0.223 513 P C -0.103 177.043 177.300 -0.257 0.000 1.151 513 P CA 0.290 63.255 63.100 -0.224 0.000 0.787 513 P CB 0.023 31.689 31.700 -0.056 0.000 0.788 514 R N -1.289 118.959 120.500 -0.420 0.000 3.267 514 R HA -0.104 4.238 4.340 0.004 0.000 0.254 514 R C 0.656 176.759 176.300 -0.328 0.000 0.993 514 R CA 0.285 55.894 56.100 -0.818 0.000 0.670 514 R CB -2.571 27.261 30.300 -0.779 0.000 1.125 514 R HN 0.348 nan 8.270 nan 0.000 0.434 515 G N -0.537 108.238 108.800 -0.040 0.000 2.820 515 G HA2 0.425 4.387 3.960 0.004 0.000 0.291 515 G HA3 0.425 4.387 3.960 0.004 0.000 0.291 515 G C 0.232 175.197 174.900 0.109 0.000 1.323 515 G CA -0.648 44.474 45.100 0.038 0.000 1.055 515 G HN 0.204 nan 8.290 nan 0.000 0.520 516 R N -1.590 118.908 120.500 -0.003 0.000 2.193 516 R HA 0.189 4.531 4.340 0.004 0.000 0.213 516 R C -0.102 175.871 176.300 -0.545 0.000 1.055 516 R CA 0.771 56.725 56.100 -0.244 0.000 0.995 516 R CB -0.094 29.957 30.300 -0.415 0.000 0.893 516 R HN 0.352 nan 8.270 nan 0.000 0.459 517 F N 0.815 120.765 119.950 -0.000 0.000 2.593 517 F HA 0.270 4.799 4.527 0.003 0.000 0.336 517 F C -1.110 174.664 175.800 -0.044 0.000 1.491 517 F CA -1.146 56.598 58.000 -0.426 0.000 1.114 517 F CB 0.942 39.520 39.000 -0.704 0.000 1.468 517 F HN -0.207 nan 8.300 nan 0.000 0.579 518 D N 1.757 122.386 120.400 0.382 0.000 2.313 518 D HA 0.210 4.852 4.640 0.004 0.000 0.239 518 D C 0.158 176.803 176.300 0.574 0.000 1.142 518 D CA 0.005 54.300 54.000 0.491 0.000 0.847 518 D CB 2.332 43.475 40.800 0.572 0.000 1.082 518 D HN -0.035 nan 8.370 nan 0.000 0.480 519 V N 3.742 123.941 119.914 0.475 0.000 2.529 519 V HA -0.025 4.097 4.120 0.004 0.000 0.292 519 V C 1.022 177.197 176.094 0.134 0.000 1.028 519 V CA -0.249 62.200 62.300 0.247 0.000 1.074 519 V CB 0.115 32.023 31.823 0.141 0.000 0.958 519 V HN 0.358 nan 8.190 nan 0.000 0.481 520 L N 8.585 129.781 121.223 -0.045 0.000 2.461 520 L HA 0.250 4.592 4.340 0.004 0.000 0.272 520 L C -1.639 175.038 176.870 -0.321 0.000 1.197 520 L CA -1.193 53.459 54.840 -0.312 0.000 0.836 520 L CB 0.433 42.425 42.059 -0.112 0.000 1.105 520 L HN 0.492 nan 8.230 nan 0.000 0.477 521 P HA 0.142 nan 4.420 nan 0.000 0.274 521 P C -0.858 176.373 177.300 -0.116 0.000 1.237 521 P CA -0.442 62.444 63.100 -0.356 0.000 0.793 521 P CB 0.724 32.061 31.700 -0.604 0.000 0.977 522 L N 1.481 122.717 121.223 0.022 0.000 2.380 522 L HA 0.234 4.576 4.340 0.004 0.000 0.273 522 L C 0.523 177.464 176.870 0.117 0.000 1.138 522 L CA -0.555 54.360 54.840 0.124 0.000 0.832 522 L CB 0.202 42.386 42.059 0.208 0.000 1.124 522 L HN 0.258 nan 8.230 nan 0.000 0.454 523 L N 5.416 126.742 121.223 0.172 0.000 2.345 523 L HA 0.519 4.861 4.340 0.004 0.000 0.274 523 L C -0.897 175.965 176.870 -0.012 0.000 0.999 523 L CA 0.013 54.870 54.840 0.029 0.000 0.849 523 L CB 1.035 43.130 42.059 0.059 0.000 1.220 523 L HN 0.373 nan 8.230 nan 0.000 0.422 524 L N 4.540 125.729 121.223 -0.056 0.000 2.362 524 L HA 0.575 4.917 4.340 0.004 0.000 0.275 524 L C -0.456 176.316 176.870 -0.162 0.000 0.998 524 L CA -0.547 54.271 54.840 -0.036 0.000 0.820 524 L CB 1.967 44.055 42.059 0.049 0.000 1.270 524 L HN 0.582 nan 8.230 nan 0.000 0.415 525 Q N 2.911 122.623 119.800 -0.146 0.000 2.333 525 Q HA 0.736 5.079 4.340 0.004 0.000 0.265 525 Q C -1.349 174.484 176.000 -0.279 0.000 0.989 525 Q CA -0.572 55.116 55.803 -0.191 0.000 0.842 525 Q CB 2.113 30.843 28.738 -0.015 0.000 1.262 525 Q HN 0.771 nan 8.270 nan 0.000 0.451 526 A N 4.162 126.737 122.820 -0.409 0.000 2.330 526 A HA 0.485 4.807 4.320 0.004 0.000 0.327 526 A C -0.096 176.966 177.584 -0.871 0.000 1.155 526 A CA -0.521 50.961 52.037 -0.925 0.000 0.803 526 A CB 0.775 19.484 19.000 -0.486 0.000 1.208 526 A HN 1.004 nan 8.150 nan 0.000 0.477 527 N N 0.488 118.356 118.700 -1.387 0.000 2.725 527 N HA -0.213 4.529 4.740 0.004 0.000 0.249 527 N C 1.011 176.421 175.510 -0.166 0.000 1.103 527 N CA 2.473 55.255 53.050 -0.446 0.000 0.707 527 N CB -1.137 37.262 38.487 -0.147 0.000 1.043 527 N HN 2.124 nan 8.380 nan 0.000 0.553 528 G N -1.602 107.074 108.800 -0.206 0.000 2.189 528 G HA2 -0.374 3.588 3.960 0.004 0.000 0.267 528 G HA3 -0.374 3.588 3.960 0.004 0.000 0.267 528 G C 0.330 175.197 174.900 -0.054 0.000 0.975 528 G CA 0.517 45.548 45.100 -0.116 0.000 0.644 528 G HN 0.545 nan 8.290 nan 0.000 0.537 529 N N 1.288 119.930 118.700 -0.096 0.000 2.326 529 N HA 0.247 4.989 4.740 0.004 0.000 0.239 529 N C 0.022 175.490 175.510 -0.070 0.000 1.301 529 N CA -0.095 52.922 53.050 -0.055 0.000 0.909 529 N CB 0.280 38.722 38.487 -0.075 0.000 1.156 529 N HN 0.199 nan 8.380 nan 0.000 0.462 530 D N 1.290 121.648 120.400 -0.069 0.000 2.443 530 D HA 0.098 4.740 4.640 0.004 0.000 0.239 530 D C -1.806 174.255 176.300 -0.397 0.000 1.136 530 D CA -0.448 53.379 54.000 -0.289 0.000 0.879 530 D CB 0.070 40.872 40.800 0.004 0.000 1.195 530 D HN 0.289 nan 8.370 nan 0.000 0.443 531 P HA 0.139 nan 4.420 nan 0.000 0.272 531 P C -0.665 176.387 177.300 -0.414 0.000 1.230 531 P CA -0.208 62.491 63.100 -0.668 0.000 0.788 531 P CB 1.069 31.959 31.700 -1.352 0.000 0.949 532 E N 0.426 120.433 120.200 -0.321 0.000 2.288 532 E HA 0.467 4.819 4.350 0.004 0.000 0.268 532 E C -0.653 175.633 176.600 -0.524 0.000 0.885 532 E CA -0.956 55.211 56.400 -0.388 0.000 0.767 532 E CB 1.748 31.226 29.700 -0.371 0.000 1.220 532 E HN 0.339 nan 8.360 nan 0.000 0.427 533 L N 2.691 123.512 121.223 -0.671 0.000 2.326 533 L HA 0.477 4.820 4.340 0.004 0.000 0.278 533 L C -0.983 175.278 176.870 -1.015 0.000 1.092 533 L CA -0.225 54.263 54.840 -0.586 0.000 0.810 533 L CB 0.289 42.126 42.059 -0.369 0.000 1.153 533 L HN 0.449 nan 8.230 nan 0.000 0.439 534 F N 0.806 120.547 119.950 -0.349 0.000 2.591 534 F HA 0.339 4.868 4.527 0.003 0.000 0.309 534 F C -0.089 175.525 175.800 -0.310 0.000 1.098 534 F CA -0.668 57.001 58.000 -0.551 0.000 0.937 534 F CB 1.768 40.077 39.000 -1.152 0.000 1.250 534 F HN 0.341 nan 8.300 nan 0.000 0.447 535 Q N 3.187 122.963 119.800 -0.040 0.000 2.274 535 Q HA 0.524 4.866 4.340 0.004 0.000 0.256 535 Q C -0.660 175.516 176.000 0.294 0.000 0.927 535 Q CA -0.563 55.311 55.803 0.118 0.000 0.939 535 Q CB 1.052 29.879 28.738 0.148 0.000 1.201 535 Q HN 0.663 nan 8.270 nan 0.000 0.426 536 I N 6.627 127.374 120.570 0.295 0.000 2.618 536 I HA 0.078 4.250 4.170 0.004 0.000 0.284 536 I C -1.940 174.307 176.117 0.217 0.000 1.146 536 I CA -1.842 59.638 61.300 0.300 0.000 1.425 536 I CB 0.491 38.578 38.000 0.144 0.000 1.383 536 I HN 0.484 nan 8.210 nan 0.000 0.562 537 P HA 0.026 nan 4.420 nan 0.000 0.262 537 P C -2.021 175.343 177.300 0.107 0.000 1.199 537 P CA -0.827 62.360 63.100 0.145 0.000 0.763 537 P CB 0.085 31.848 31.700 0.106 0.000 0.790 538 P HA -0.226 nan 4.420 nan 0.000 0.216 538 P C 1.345 178.690 177.300 0.074 0.000 1.150 538 P CA 1.419 64.577 63.100 0.097 0.000 0.843 538 P CB -0.215 31.544 31.700 0.099 0.000 0.787 539 E N -0.610 119.628 120.200 0.064 0.000 2.409 539 E HA -0.130 4.223 4.350 0.004 0.000 0.198 539 E C 1.260 177.883 176.600 0.039 0.000 1.024 539 E CA 0.950 57.378 56.400 0.047 0.000 0.861 539 E CB -0.794 28.930 29.700 0.040 0.000 0.788 539 E HN 0.213 nan 8.360 nan 0.000 0.521 540 L N 0.923 122.171 121.223 0.041 0.000 2.567 540 L HA 0.116 4.459 4.340 0.004 0.000 0.225 540 L C 0.500 177.393 176.870 0.038 0.000 1.119 540 L CA 0.278 55.137 54.840 0.031 0.000 0.871 540 L CB 0.595 42.665 42.059 0.018 0.000 1.036 540 L HN -0.107 nan 8.230 nan 0.000 0.459 541 V N 1.593 121.534 119.914 0.046 0.000 2.288 541 V HA 0.207 4.329 4.120 0.004 0.000 0.266 541 V C -0.015 176.117 176.094 0.063 0.000 1.048 541 V CA -0.789 61.541 62.300 0.050 0.000 0.842 541 V CB 1.149 33.003 31.823 0.051 0.000 1.064 541 V HN -0.025 nan 8.190 nan 0.000 0.472 542 L N 5.790 127.052 121.223 0.066 0.000 2.367 542 L HA 0.468 4.810 4.340 0.004 0.000 0.275 542 L C 0.149 177.058 176.870 0.065 0.000 1.129 542 L CA 0.697 55.567 54.840 0.049 0.000 0.839 542 L CB 0.448 42.527 42.059 0.035 0.000 1.133 542 L HN 0.669 nan 8.230 nan 0.000 0.453 543 E N 3.110 123.327 120.200 0.027 0.000 2.369 543 E HA 0.616 4.968 4.350 0.004 0.000 0.270 543 E C -1.528 175.022 176.600 -0.083 0.000 0.909 543 E CA -0.991 55.425 56.400 0.027 0.000 0.775 543 E CB 2.505 32.259 29.700 0.090 0.000 1.270 543 E HN 0.338 nan 8.360 nan 0.000 0.445 544 V N 2.749 122.586 119.914 -0.129 0.000 2.407 544 V HA 0.323 4.445 4.120 0.004 0.000 0.291 544 V C -2.424 173.642 176.094 -0.047 0.000 1.018 544 V CA -2.069 60.109 62.300 -0.204 0.000 0.842 544 V CB 1.359 32.828 31.823 -0.590 0.000 0.996 544 V HN 0.530 nan 8.190 nan 0.000 0.426 545 P HA 0.256 nan 4.420 nan 0.000 0.271 545 P C -0.696 176.655 177.300 0.085 0.000 1.216 545 P CA -0.128 62.983 63.100 0.018 0.000 0.771 545 P CB 0.543 32.252 31.700 0.015 0.000 0.864 546 I N 4.584 125.251 120.570 0.162 0.000 2.325 546 I HA 0.333 4.505 4.170 0.004 0.000 0.291 546 I C 1.126 177.439 176.117 0.327 0.000 1.019 546 I CA -0.308 61.152 61.300 0.267 0.000 1.302 546 I CB 0.258 38.504 38.000 0.409 0.000 1.401 546 I HN 0.450 nan 8.210 nan 0.000 0.485 547 R N 5.337 125.989 120.500 0.253 0.000 2.888 547 R HA 0.524 4.866 4.340 0.004 0.000 0.264 547 R C -1.208 175.153 176.300 0.102 0.000 1.045 547 R CA -0.696 55.562 56.100 0.263 0.000 0.962 547 R CB 2.175 32.609 30.300 0.224 0.000 1.210 547 R HN 0.598 nan 8.270 nan 0.000 0.479 548 H N 1.550 120.531 119.070 -0.149 0.000 2.492 548 H HA 0.305 4.863 4.556 0.003 0.000 0.345 548 H C -1.770 173.240 175.328 -0.530 0.000 1.136 548 H CA -2.053 53.725 56.048 -0.451 0.000 1.202 548 H CB 2.541 31.944 29.762 -0.599 0.000 1.524 548 H HN 0.329 nan 8.280 nan 0.000 0.506 549 P HA -0.081 nan 4.420 nan 0.000 0.220 549 P C 0.427 177.404 177.300 -0.539 0.000 1.148 549 P CA 1.243 63.625 63.100 -1.196 0.000 0.803 549 P CB 0.699 31.534 31.700 -1.442 0.000 0.782 550 K N -2.014 118.160 120.400 -0.376 0.000 2.399 550 K HA 0.155 4.477 4.320 0.004 0.000 0.196 550 K C 0.214 176.756 176.600 -0.097 0.000 1.117 550 K CA 0.104 56.245 56.287 -0.243 0.000 0.965 550 K CB 0.245 32.540 32.500 -0.342 0.000 0.983 550 K HN 0.041 nan 8.250 nan 0.000 0.531 551 F N 2.694 122.604 119.950 -0.065 0.000 2.368 551 F HA 0.132 4.661 4.527 0.003 0.000 0.362 551 F C 1.145 176.655 175.800 -0.483 0.000 1.137 551 F CA -1.720 55.960 58.000 -0.533 0.000 1.161 551 F CB 0.740 38.996 39.000 -1.240 0.000 1.265 551 F HN -0.011 nan 8.300 nan 0.000 0.530 552 D N 3.554 123.917 120.400 -0.063 0.000 2.310 552 D HA -0.165 4.477 4.640 0.004 0.000 0.212 552 D C 1.934 178.280 176.300 0.077 0.000 0.965 552 D CA 0.975 54.991 54.000 0.027 0.000 0.879 552 D CB 0.014 40.869 40.800 0.092 0.000 0.921 552 D HN 0.634 nan 8.370 nan 0.000 0.510 553 W N -0.798 120.608 121.300 0.176 0.000 2.800 553 W HA 0.011 4.673 4.660 0.003 0.000 0.249 553 W C 1.125 177.721 176.519 0.128 0.000 1.294 553 W CA -0.501 56.908 57.345 0.108 0.000 1.402 553 W CB -1.179 28.301 29.460 0.033 0.000 1.126 553 W HN -0.090 nan 8.180 nan 0.000 0.652 554 F N 3.909 123.704 119.950 -0.258 0.000 2.171 554 F HA -0.214 4.315 4.527 0.003 0.000 0.300 554 F C 2.654 178.507 175.800 0.089 0.000 1.090 554 F CA 2.915 60.839 58.000 -0.128 0.000 1.293 554 F CB -0.186 38.642 39.000 -0.286 0.000 1.013 554 F HN -0.127 nan 8.300 nan 0.000 0.486 555 K N -0.751 119.813 120.400 0.274 0.000 2.209 555 K HA -0.158 4.164 4.320 0.004 0.000 0.204 555 K C 1.107 177.785 176.600 0.131 0.000 1.048 555 K CA 1.815 58.227 56.287 0.209 0.000 0.940 555 K CB -0.536 32.064 32.500 0.167 0.000 0.729 555 K HN 0.208 nan 8.250 nan 0.000 0.451 556 D N 1.250 121.733 120.400 0.138 0.000 2.349 556 D HA 0.011 4.653 4.640 0.004 0.000 0.224 556 D C 1.663 177.999 176.300 0.060 0.000 1.029 556 D CA 0.428 54.491 54.000 0.105 0.000 0.879 556 D CB 0.127 41.002 40.800 0.125 0.000 0.906 556 D HN 0.267 nan 8.370 nan 0.000 0.528 557 L N 0.130 121.359 121.223 0.009 0.000 2.456 557 L HA -0.020 4.322 4.340 0.004 0.000 0.224 557 L C 1.619 178.491 176.870 0.003 0.000 1.148 557 L CA 0.659 55.463 54.840 -0.061 0.000 0.825 557 L CB -0.501 41.399 42.059 -0.265 0.000 0.937 557 L HN 0.097 nan 8.230 nan 0.000 0.450 558 G N 0.592 109.417 108.800 0.042 0.000 2.179 558 G HA2 -0.287 3.675 3.960 0.004 0.000 0.257 558 G HA3 -0.287 3.675 3.960 0.004 0.000 0.257 558 G C 0.164 175.122 174.900 0.098 0.000 1.010 558 G CA -0.065 45.089 45.100 0.090 0.000 0.736 558 G HN 0.262 nan 8.290 nan 0.000 0.513 559 L N -0.264 120.970 121.223 0.018 0.000 2.371 559 L HA 0.650 4.992 4.340 0.004 0.000 0.272 559 L C 0.763 177.538 176.870 -0.158 0.000 1.124 559 L CA -0.124 54.664 54.840 -0.086 0.000 0.816 559 L CB 1.159 43.142 42.059 -0.128 0.000 1.129 559 L HN 0.506 nan 8.230 nan 0.000 0.448 560 K N 1.581 121.713 120.400 -0.446 0.000 2.522 560 K HA 0.544 4.866 4.320 0.004 0.000 0.275 560 K C -1.837 174.802 176.600 0.066 0.000 1.006 560 K CA -1.060 55.111 56.287 -0.195 0.000 0.890 560 K CB 2.395 34.712 32.500 -0.305 0.000 1.475 560 K HN 0.560 nan 8.250 nan 0.000 0.441 561 W N 1.812 123.119 121.300 0.011 0.000 3.075 561 W HA 0.362 5.025 4.660 0.004 0.000 0.334 561 W C -1.233 175.387 176.519 0.169 0.000 1.243 561 W CA -0.905 56.515 57.345 0.125 0.000 1.170 561 W CB 1.750 31.171 29.460 -0.066 0.000 1.452 561 W HN 0.714 nan 8.180 nan 0.000 0.572 562 Y N 0.236 120.466 120.300 -0.117 0.000 2.301 562 Y HA 0.553 5.105 4.550 0.004 0.000 0.328 562 Y C 1.003 177.133 175.900 0.383 0.000 1.242 562 Y CA 0.061 58.175 58.100 0.023 0.000 1.323 562 Y CB 0.279 38.613 38.460 -0.210 0.000 1.266 562 Y HN 0.438 nan 8.280 nan 0.000 0.527 563 G N 1.323 110.371 108.800 0.414 0.000 2.464 563 G HA2 -0.025 3.937 3.960 0.004 0.000 0.217 563 G HA3 -0.025 3.937 3.960 0.004 0.000 0.217 563 G C -0.256 174.999 174.900 0.592 0.000 1.138 563 G CA 0.108 45.506 45.100 0.497 0.000 0.793 563 G HN 0.540 nan 8.290 nan 0.000 0.539 564 L N 2.552 124.081 121.223 0.509 0.000 2.277 564 L HA 0.483 4.825 4.340 0.004 0.000 0.284 564 L C -2.353 174.672 176.870 0.258 0.000 1.028 564 L CA -2.692 52.336 54.840 0.313 0.000 0.835 564 L CB 1.694 43.877 42.059 0.206 0.000 1.215 564 L HN -0.177 nan 8.230 nan 0.000 0.425 565 P HA 0.358 nan 4.420 nan 0.000 0.287 565 P C -1.376 175.834 177.300 -0.150 0.000 1.307 565 P CA -0.323 62.642 63.100 -0.224 0.000 0.777 565 P CB 1.454 32.631 31.700 -0.871 0.000 0.883 566 A N 4.366 127.102 122.820 -0.139 0.000 2.522 566 A HA 0.401 4.723 4.320 0.004 0.000 0.285 566 A C -0.459 176.898 177.584 -0.378 0.000 1.198 566 A CA -0.638 51.252 52.037 -0.245 0.000 0.742 566 A CB 0.800 19.676 19.000 -0.207 0.000 1.176 566 A HN 0.300 nan 8.150 nan 0.000 0.444 567 V N 2.936 122.461 119.914 -0.647 0.000 2.508 567 V HA 0.274 4.396 4.120 0.004 0.000 0.281 567 V C 1.244 176.880 176.094 -0.763 0.000 1.041 567 V CA 1.136 62.988 62.300 -0.748 0.000 1.016 567 V CB 1.165 32.359 31.823 -1.048 0.000 0.984 567 V HN 1.095 nan 8.190 nan 0.000 0.478 568 S N 1.977 117.421 115.700 -0.427 0.000 2.666 568 S HA 0.055 4.527 4.470 0.004 0.000 0.239 568 S C 0.859 175.351 174.600 -0.181 0.000 1.031 568 S CA -0.019 58.015 58.200 -0.276 0.000 1.015 568 S CB -0.072 63.011 63.200 -0.195 0.000 0.981 568 S HN 0.802 nan 8.310 nan 0.000 0.547 569 N N 1.043 119.617 118.700 -0.210 0.000 2.203 569 N HA 0.296 5.038 4.740 0.004 0.000 0.207 569 N C 0.027 175.420 175.510 -0.195 0.000 1.130 569 N CA -0.258 52.672 53.050 -0.200 0.000 0.861 569 N CB -0.242 38.101 38.487 -0.239 0.000 1.005 569 N HN 0.377 nan 8.380 nan 0.000 0.507 570 M N 0.467 120.015 119.600 -0.085 0.000 2.471 570 M HA 0.368 4.850 4.480 0.004 0.000 0.309 570 M C -0.603 175.784 176.300 0.146 0.000 1.186 570 M CA -0.940 54.386 55.300 0.043 0.000 1.008 570 M CB 2.213 34.932 32.600 0.198 0.000 1.551 570 M HN 0.019 nan 8.290 nan 0.000 0.477 571 L N 2.489 123.814 121.223 0.170 0.000 2.296 571 L HA 0.519 4.861 4.340 0.004 0.000 0.286 571 L C -1.389 175.632 176.870 0.253 0.000 1.023 571 L CA -0.936 54.009 54.840 0.176 0.000 0.812 571 L CB 1.220 43.323 42.059 0.074 0.000 1.223 571 L HN 0.570 nan 8.230 nan 0.000 0.421 572 L N 5.177 126.557 121.223 0.262 0.000 2.257 572 L HA 0.416 4.758 4.340 0.004 0.000 0.290 572 L C -0.349 176.574 176.870 0.089 0.000 1.044 572 L CA 0.239 55.143 54.840 0.107 0.000 0.810 572 L CB 1.174 43.298 42.059 0.107 0.000 1.193 572 L HN 0.709 nan 8.230 nan 0.000 0.425 573 E N 5.995 126.169 120.200 -0.043 0.000 2.134 573 E HA 0.480 4.832 4.350 0.004 0.000 0.278 573 E C -1.409 175.130 176.600 -0.102 0.000 0.959 573 E CA -0.484 55.895 56.400 -0.034 0.000 0.783 573 E CB 0.871 30.547 29.700 -0.040 0.000 1.095 573 E HN 0.727 nan 8.360 nan 0.000 0.399 574 I N 3.681 124.194 120.570 -0.096 0.000 2.468 574 I HA 0.307 4.479 4.170 0.004 0.000 0.285 574 I C 0.700 176.583 176.117 -0.390 0.000 1.039 574 I CA -0.656 60.447 61.300 -0.328 0.000 1.074 574 I CB 2.000 39.775 38.000 -0.375 0.000 1.228 574 I HN 0.876 nan 8.210 nan 0.000 0.436 575 G N 4.199 112.753 108.800 -0.411 0.000 2.321 575 G HA2 -0.132 3.830 3.960 0.004 0.000 0.287 575 G HA3 -0.132 3.830 3.960 0.004 0.000 0.287 575 G C 1.036 175.977 174.900 0.069 0.000 1.018 575 G CA 0.746 45.798 45.100 -0.080 0.000 0.855 575 G HN 1.575 nan 8.290 nan 0.000 0.507 576 G N -2.072 106.727 108.800 -0.001 0.000 2.205 576 G HA2 -0.245 3.717 3.960 0.004 0.000 0.261 576 G HA3 -0.245 3.717 3.960 0.004 0.000 0.261 576 G C 0.516 175.386 174.900 -0.050 0.000 0.980 576 G CA 0.586 45.694 45.100 0.013 0.000 0.632 576 G HN 1.343 nan 8.290 nan 0.000 0.533 577 L N 0.610 121.752 121.223 -0.136 0.000 2.395 577 L HA 0.567 4.909 4.340 0.004 0.000 0.269 577 L C 0.366 177.056 176.870 -0.300 0.000 1.133 577 L CA -0.390 54.268 54.840 -0.303 0.000 0.812 577 L CB 0.960 42.726 42.059 -0.489 0.000 1.125 577 L HN 0.153 nan 8.230 nan 0.000 0.452 578 E N 2.628 122.584 120.200 -0.406 0.000 2.145 578 E HA 0.326 4.678 4.350 0.004 0.000 0.262 578 E C -1.461 174.907 176.600 -0.388 0.000 0.883 578 E CA -0.353 55.892 56.400 -0.259 0.000 0.748 578 E CB 1.396 31.011 29.700 -0.141 0.000 1.140 578 E HN 0.286 nan 8.360 nan 0.000 0.417 579 F N 2.032 121.962 119.950 -0.034 0.000 2.303 579 F HA 0.084 4.613 4.527 0.003 0.000 0.368 579 F C 1.543 177.379 175.800 0.060 0.000 1.105 579 F CA -0.434 57.568 58.000 0.004 0.000 1.153 579 F CB 0.996 39.985 39.000 -0.018 0.000 1.362 579 F HN 0.400 nan 8.300 nan 0.000 0.511 580 S N 1.168 116.969 115.700 0.169 0.000 2.522 580 S HA 0.294 4.767 4.470 0.004 0.000 0.227 580 S C 0.766 175.470 174.600 0.173 0.000 0.986 580 S CA 0.198 58.476 58.200 0.131 0.000 0.929 580 S CB 0.093 63.339 63.200 0.077 0.000 0.769 580 S HN 0.468 nan 8.310 nan 0.000 0.529 581 A N 0.995 123.978 122.820 0.272 0.000 2.363 581 A HA 0.599 4.921 4.320 0.004 0.000 0.296 581 A C -0.115 177.712 177.584 0.405 0.000 1.237 581 A CA -0.655 51.574 52.037 0.320 0.000 0.773 581 A CB 0.326 19.536 19.000 0.350 0.000 1.153 581 A HN 1.008 nan 8.150 nan 0.000 0.473 582 C N 0.699 120.183 119.300 0.306 0.000 3.235 582 C HA 0.456 4.919 4.460 0.004 0.000 0.198 582 C C -2.822 172.308 174.990 0.234 0.000 1.527 582 C CA -1.775 57.401 59.018 0.264 0.000 1.167 582 C CB -0.371 27.560 27.740 0.319 0.000 1.938 582 C HN 0.557 nan 8.230 nan 0.000 0.593 583 P HA 0.280 nan 4.420 nan 0.000 0.265 583 P C -0.596 176.725 177.300 0.034 0.000 1.193 583 P CA 1.062 64.116 63.100 -0.076 0.000 0.765 583 P CB 0.304 31.930 31.700 -0.123 0.000 0.823 584 F N -0.205 119.678 119.950 -0.112 0.000 2.588 584 F HA 0.762 5.291 4.527 0.003 0.000 0.310 584 F C -0.641 175.073 175.800 -0.143 0.000 1.082 584 F CA -1.193 56.752 58.000 -0.092 0.000 0.929 584 F CB 1.611 40.431 39.000 -0.299 0.000 1.254 584 F HN 0.371 nan 8.300 nan 0.000 0.455 585 S N 0.461 116.249 115.700 0.147 0.000 2.564 585 S HA 0.961 5.433 4.470 0.004 0.000 0.274 585 S C -0.687 173.868 174.600 -0.076 0.000 1.124 585 S CA -0.185 58.033 58.200 0.030 0.000 0.869 585 S CB 1.556 64.865 63.200 0.182 0.000 1.105 585 S HN 1.431 nan 8.310 nan 0.000 0.472 586 G N 0.028 108.737 108.800 -0.151 0.000 3.366 586 G HA2 0.746 4.708 3.960 0.004 0.000 0.179 586 G HA3 0.746 4.708 3.960 0.004 0.000 0.179 586 G C -1.473 173.425 174.900 -0.003 0.000 1.143 586 G CA -0.398 44.545 45.100 -0.263 0.000 0.810 586 G HN 1.077 nan 8.290 nan 0.000 0.697 587 W N -1.650 119.645 121.300 -0.008 0.000 3.062 587 W HA 0.799 5.461 4.660 0.003 0.000 0.336 587 W C -1.530 174.973 176.519 -0.028 0.000 1.224 587 W CA -2.104 55.249 57.345 0.013 0.000 1.159 587 W CB 0.494 30.012 29.460 0.097 0.000 1.454 587 W HN 0.434 nan 8.180 nan 0.000 0.569 588 Y N 2.418 122.905 120.300 0.312 0.000 2.336 588 Y HA 0.268 4.820 4.550 0.003 0.000 0.331 588 Y C 0.980 176.939 175.900 0.099 0.000 1.211 588 Y CA -0.612 57.544 58.100 0.094 0.000 1.346 588 Y CB 1.233 39.640 38.460 -0.088 0.000 1.271 588 Y HN 0.379 nan 8.280 nan 0.000 0.538 589 M N 2.280 122.019 119.600 0.232 0.000 2.233 589 M HA 0.291 4.773 4.480 0.004 0.000 0.355 589 M C 1.155 177.456 176.300 0.001 0.000 1.191 589 M CA 0.104 55.477 55.300 0.122 0.000 1.101 589 M CB 1.145 33.796 32.600 0.085 0.000 1.592 589 M HN 0.905 nan 8.290 nan 0.000 0.461 590 G N 1.223 109.987 108.800 -0.060 0.000 2.442 590 G HA2 -0.251 3.711 3.960 0.004 0.000 0.219 590 G HA3 -0.251 3.711 3.960 0.004 0.000 0.219 590 G C 1.173 175.925 174.900 -0.246 0.000 1.141 590 G CA 1.512 46.490 45.100 -0.203 0.000 0.763 590 G HN 0.881 nan 8.290 nan 0.000 0.554 591 T N -0.781 113.668 114.554 -0.175 0.000 2.929 591 T HA -0.036 4.316 4.350 0.004 0.000 0.271 591 T C 1.911 176.458 174.700 -0.256 0.000 1.085 591 T CA 1.559 63.516 62.100 -0.239 0.000 1.125 591 T CB -0.255 68.441 68.868 -0.286 0.000 0.874 591 T HN 0.510 nan 8.240 nan 0.000 0.494 592 E N 0.963 121.035 120.200 -0.213 0.000 2.085 592 E HA -0.061 4.292 4.350 0.004 0.000 0.194 592 E C 2.070 178.399 176.600 -0.452 0.000 0.994 592 E CA 1.451 57.731 56.400 -0.200 0.000 0.801 592 E CB -0.334 29.395 29.700 0.048 0.000 0.743 592 E HN 0.613 nan 8.360 nan 0.000 0.453 593 I N 0.118 120.242 120.570 -0.743 0.000 2.296 593 I HA -0.060 4.112 4.170 0.004 0.000 0.242 593 I C 2.557 178.115 176.117 -0.932 0.000 1.087 593 I CA 1.002 61.582 61.300 -1.199 0.000 1.393 593 I CB -0.406 36.713 38.000 -1.469 0.000 1.093 593 I HN 0.097 nan 8.210 nan 0.000 0.421 594 G N 0.358 108.826 108.800 -0.554 0.000 2.448 594 G HA2 -0.053 3.909 3.960 0.004 0.000 0.218 594 G HA3 -0.053 3.909 3.960 0.004 0.000 0.218 594 G C 1.550 176.378 174.900 -0.119 0.000 1.135 594 G CA 0.709 45.665 45.100 -0.240 0.000 0.784 594 G HN 0.213 nan 8.290 nan 0.000 0.543 595 V N -0.069 119.731 119.914 -0.190 0.000 2.484 595 V HA 0.131 4.253 4.120 0.004 0.000 0.236 595 V C 2.513 178.542 176.094 -0.109 0.000 1.062 595 V CA 1.236 63.459 62.300 -0.129 0.000 1.081 595 V CB -0.333 31.388 31.823 -0.169 0.000 0.751 595 V HN 0.288 nan 8.190 nan 0.000 0.484 596 R N 0.512 120.916 120.500 -0.159 0.000 2.064 596 R HA -0.157 4.185 4.340 0.004 0.000 0.228 596 R C 2.007 178.262 176.300 -0.075 0.000 1.144 596 R CA 2.233 58.264 56.100 -0.115 0.000 0.932 596 R CB -0.461 29.760 30.300 -0.132 0.000 0.833 596 R HN 0.469 nan 8.270 nan 0.000 0.429 597 D N -0.557 119.715 120.400 -0.214 0.000 2.178 597 D HA -0.147 4.495 4.640 0.004 0.000 0.202 597 D C 1.761 178.115 176.300 0.091 0.000 0.974 597 D CA 1.303 55.202 54.000 -0.169 0.000 0.841 597 D CB -0.155 40.192 40.800 -0.755 0.000 0.953 597 D HN 0.460 nan 8.370 nan 0.000 0.478 598 Y N -0.630 119.605 120.300 -0.109 0.000 2.436 598 Y HA 0.016 4.568 4.550 0.003 0.000 0.288 598 Y C 2.146 178.099 175.900 0.088 0.000 1.112 598 Y CA 0.097 58.213 58.100 0.027 0.000 1.220 598 Y CB 0.496 38.941 38.460 -0.025 0.000 1.073 598 Y HN 0.004 nan 8.280 nan 0.000 0.552 599 C N -0.817 118.594 119.300 0.185 0.000 3.230 599 C HA 0.164 4.626 4.460 0.004 0.000 0.300 599 C C 0.189 175.224 174.990 0.075 0.000 1.292 599 C CA -0.661 58.429 59.018 0.121 0.000 1.707 599 C CB -0.596 27.191 27.740 0.078 0.000 2.181 599 C HN 0.232 nan 8.230 nan 0.000 0.655 600 D N 1.647 122.089 120.400 0.070 0.000 2.472 600 D HA -0.031 4.611 4.640 0.004 0.000 0.237 600 D C 0.904 177.245 176.300 0.067 0.000 1.141 600 D CA 0.582 54.618 54.000 0.061 0.000 0.875 600 D CB 0.357 41.200 40.800 0.071 0.000 1.192 600 D HN 0.261 nan 8.370 nan 0.000 0.450 601 N N 1.134 119.856 118.700 0.036 0.000 2.223 601 N HA -0.174 4.569 4.740 0.004 0.000 0.185 601 N C 0.435 175.835 175.510 -0.183 0.000 1.016 601 N CA 1.230 54.243 53.050 -0.060 0.000 0.863 601 N CB 0.061 38.499 38.487 -0.081 0.000 0.983 601 N HN 0.393 nan 8.380 nan 0.000 0.429 602 H N -0.912 118.183 119.070 0.042 0.000 2.524 602 H HA 0.347 4.905 4.556 0.003 0.000 0.299 602 H C 0.342 175.695 175.328 0.042 0.000 1.074 602 H CA -0.396 55.673 56.048 0.035 0.000 1.115 602 H CB 0.305 30.087 29.762 0.033 0.000 1.522 602 H HN -0.002 nan 8.280 nan 0.000 0.543 603 R N -0.964 119.608 120.500 0.120 0.000 3.006 603 R HA 0.198 4.540 4.340 0.004 0.000 0.150 603 R C 0.740 177.084 176.300 0.073 0.000 1.285 603 R CA -0.538 55.642 56.100 0.133 0.000 0.813 603 R CB -0.783 29.654 30.300 0.228 0.000 1.582 603 R HN 0.176 nan 8.270 nan 0.000 0.441 604 Y N 1.600 122.028 120.300 0.213 0.000 2.421 604 Y HA -0.027 4.525 4.550 0.003 0.000 0.292 604 Y C 0.720 176.683 175.900 0.105 0.000 1.136 604 Y CA 1.281 59.493 58.100 0.187 0.000 1.255 604 Y CB -0.190 38.450 38.460 0.300 0.000 0.991 604 Y HN 0.545 nan 8.280 nan 0.000 0.552 605 N N 0.905 119.735 118.700 0.216 0.000 2.696 605 N HA -0.217 4.525 4.740 0.004 0.000 0.256 605 N C 0.500 176.081 175.510 0.119 0.000 1.031 605 N CA 0.375 53.496 53.050 0.119 0.000 0.730 605 N CB -1.018 37.491 38.487 0.037 0.000 0.894 605 N HN 0.634 nan 8.380 nan 0.000 0.544 606 I N -2.728 117.926 120.570 0.139 0.000 3.883 606 I HA 0.055 4.227 4.170 0.004 0.000 0.326 606 I C 1.829 178.015 176.117 0.115 0.000 1.283 606 I CA -0.300 61.057 61.300 0.095 0.000 1.161 606 I CB -0.043 37.975 38.000 0.030 0.000 1.012 606 I HN 0.196 nan 8.210 nan 0.000 0.421 607 L N 1.342 122.654 121.223 0.149 0.000 2.013 607 L HA -0.207 4.135 4.340 0.004 0.000 0.212 607 L C 2.735 179.776 176.870 0.285 0.000 1.073 607 L CA 1.862 56.825 54.840 0.205 0.000 0.753 607 L CB -0.539 41.620 42.059 0.166 0.000 0.890 607 L HN 0.369 nan 8.230 nan 0.000 0.432 608 E N -0.427 119.920 120.200 0.246 0.000 2.051 608 E HA -0.293 4.059 4.350 0.004 0.000 0.192 608 E C 2.042 178.657 176.600 0.024 0.000 0.991 608 E CA 1.462 57.959 56.400 0.161 0.000 0.799 608 E CB -0.095 29.654 29.700 0.082 0.000 0.748 608 E HN 0.505 nan 8.360 nan 0.000 0.449 609 E N 0.760 120.967 120.200 0.012 0.000 2.051 609 E HA -0.168 4.184 4.350 0.004 0.000 0.192 609 E C 2.222 178.776 176.600 -0.076 0.000 0.991 609 E CA 1.147 57.513 56.400 -0.056 0.000 0.799 609 E CB 0.167 29.837 29.700 -0.050 0.000 0.748 609 E HN 0.004 nan 8.360 nan 0.000 0.449 610 V N 1.410 121.337 119.914 0.021 0.000 2.255 610 V HA -0.313 3.809 4.120 0.004 0.000 0.247 610 V C 2.508 178.646 176.094 0.073 0.000 1.051 610 V CA 2.009 64.377 62.300 0.114 0.000 1.018 610 V CB -0.946 31.028 31.823 0.253 0.000 0.641 610 V HN 0.466 nan 8.190 nan 0.000 0.445 611 A N -0.604 122.285 122.820 0.114 0.000 1.933 611 A HA -0.246 4.076 4.320 0.004 0.000 0.218 611 A C 2.303 179.816 177.584 -0.118 0.000 1.175 611 A CA 2.007 54.098 52.037 0.088 0.000 0.628 611 A CB -0.458 18.698 19.000 0.260 0.000 0.814 611 A HN 0.554 nan 8.150 nan 0.000 0.444 612 K N -0.235 120.050 120.400 -0.192 0.000 2.032 612 K HA -0.135 4.187 4.320 0.004 0.000 0.209 612 K C 1.948 178.337 176.600 -0.351 0.000 1.048 612 K CA 1.507 57.637 56.287 -0.263 0.000 0.927 612 K CB -0.144 32.212 32.500 -0.241 0.000 0.712 612 K HN 0.298 nan 8.250 nan 0.000 0.441 613 K N 0.324 120.423 120.400 -0.502 0.000 2.211 613 K HA -0.047 4.275 4.320 0.004 0.000 0.203 613 K C 1.874 177.941 176.600 -0.889 0.000 1.050 613 K CA 1.044 56.763 56.287 -0.946 0.000 0.945 613 K CB -0.032 31.463 32.500 -1.674 0.000 0.732 613 K HN 0.250 nan 8.250 nan 0.000 0.451 614 M N 0.383 119.710 119.600 -0.456 0.000 2.595 614 M HA -0.069 4.413 4.480 0.004 0.000 0.248 614 M C -0.245 175.944 176.300 -0.184 0.000 1.119 614 M CA 0.403 55.563 55.300 -0.235 0.000 1.079 614 M CB -0.192 32.375 32.600 -0.054 0.000 1.472 614 M HN 0.039 nan 8.290 nan 0.000 0.501 615 D N 1.404 121.675 120.400 -0.216 0.000 2.723 615 D HA -0.157 4.485 4.640 0.004 0.000 0.236 615 D C -0.795 175.441 176.300 -0.106 0.000 1.138 615 D CA 0.414 54.315 54.000 -0.166 0.000 0.676 615 D CB -0.954 39.757 40.800 -0.148 0.000 1.069 615 D HN 0.297 nan 8.370 nan 0.000 0.430 616 L N -0.115 121.055 121.223 -0.089 0.000 2.453 616 L HA 0.269 4.611 4.340 0.004 0.000 0.261 616 L C 1.045 177.859 176.870 -0.094 0.000 1.179 616 L CA -0.502 54.323 54.840 -0.026 0.000 0.813 616 L CB 0.397 42.507 42.059 0.086 0.000 1.110 616 L HN 0.086 nan 8.230 nan 0.000 0.466 617 D N 2.055 122.433 120.400 -0.036 0.000 2.344 617 D HA 0.145 4.788 4.640 0.004 0.000 0.253 617 D C 0.265 176.465 176.300 -0.166 0.000 1.255 617 D CA 0.187 54.142 54.000 -0.075 0.000 0.894 617 D CB 0.908 41.706 40.800 -0.004 0.000 1.067 617 D HN 0.363 nan 8.370 nan 0.000 0.492 618 M N 2.921 122.290 119.600 -0.385 0.000 2.419 618 M HA 0.190 4.672 4.480 0.004 0.000 0.252 618 M C 1.535 177.617 176.300 -0.362 0.000 1.143 618 M CA -0.160 54.650 55.300 -0.816 0.000 0.985 618 M CB 0.571 32.496 32.600 -1.125 0.000 1.489 618 M HN 0.195 nan 8.290 nan 0.000 0.484 619 R N 1.636 122.050 120.500 -0.143 0.000 2.193 619 R HA 0.032 4.374 4.340 0.004 0.000 0.213 619 R C 0.121 176.449 176.300 0.047 0.000 1.055 619 R CA 0.798 56.870 56.100 -0.047 0.000 0.995 619 R CB 0.128 30.404 30.300 -0.039 0.000 0.893 619 R HN 0.325 nan 8.270 nan 0.000 0.459 620 K N -0.785 119.687 120.400 0.120 0.000 2.498 620 K HA 0.224 4.547 4.320 0.004 0.000 0.254 620 K C 0.284 177.050 176.600 0.277 0.000 0.933 620 K CA -0.476 55.909 56.287 0.163 0.000 0.806 620 K CB 1.799 34.359 32.500 0.100 0.000 1.301 620 K HN -0.167 nan 8.250 nan 0.000 0.432 621 T N -2.208 112.474 114.554 0.212 0.000 2.962 621 T HA -0.179 4.173 4.350 0.004 0.000 0.270 621 T C 1.729 176.466 174.700 0.061 0.000 1.088 621 T CA 1.593 63.765 62.100 0.121 0.000 1.127 621 T CB -0.465 68.413 68.868 0.018 0.000 0.883 621 T HN 0.635 nan 8.240 nan 0.000 0.493 622 S N 1.941 117.689 115.700 0.080 0.000 2.555 622 S HA -0.046 4.427 4.470 0.004 0.000 0.230 622 S C 2.102 176.746 174.600 0.073 0.000 0.978 622 S CA 0.694 58.926 58.200 0.054 0.000 0.934 622 S CB -0.810 62.417 63.200 0.045 0.000 0.766 622 S HN 0.764 nan 8.310 nan 0.000 0.533 623 S N 1.875 117.653 115.700 0.130 0.000 2.515 623 S HA 0.161 4.633 4.470 0.004 0.000 0.231 623 S C 0.994 175.670 174.600 0.127 0.000 0.987 623 S CA 0.319 58.605 58.200 0.143 0.000 0.936 623 S CB -1.028 62.293 63.200 0.202 0.000 0.766 623 S HN 0.633 nan 8.310 nan 0.000 0.528 624 L N 0.724 121.987 121.223 0.067 0.000 3.717 624 L HA -0.180 4.162 4.340 0.004 0.000 0.414 624 L C 1.658 178.533 176.870 0.008 0.000 1.228 624 L CA 0.706 55.531 54.840 -0.025 0.000 0.918 624 L CB -2.513 39.545 42.059 -0.002 0.000 1.865 624 L HN 0.749 nan 8.230 nan 0.000 0.922 625 W N 0.084 121.398 121.300 0.023 0.000 2.363 625 W HA -0.168 4.494 4.660 0.004 0.000 0.296 625 W C 1.734 178.274 176.519 0.036 0.000 1.212 625 W CA 1.396 58.757 57.345 0.026 0.000 1.260 625 W CB -0.712 28.755 29.460 0.012 0.000 1.131 625 W HN 0.277 nan 8.180 nan 0.000 0.530 626 K N 1.061 121.042 120.400 -0.698 0.000 2.057 626 K HA -0.170 4.153 4.320 0.004 0.000 0.207 626 K C 1.538 178.018 176.600 -0.199 0.000 1.049 626 K CA 2.402 58.325 56.287 -0.606 0.000 0.931 626 K CB -0.392 31.577 32.500 -0.886 0.000 0.714 626 K HN 0.068 nan 8.250 nan 0.000 0.440 627 D N 0.692 120.992 120.400 -0.167 0.000 2.117 627 D HA -0.157 4.486 4.640 0.004 0.000 0.197 627 D C 2.023 178.335 176.300 0.021 0.000 0.987 627 D CA 1.076 55.038 54.000 -0.062 0.000 0.829 627 D CB -0.038 40.729 40.800 -0.055 0.000 0.961 627 D HN 0.195 nan 8.370 nan 0.000 0.460 628 Q N 0.108 119.946 119.800 0.063 0.000 2.050 628 Q HA -0.113 4.229 4.340 0.004 0.000 0.202 628 Q C 2.345 178.446 176.000 0.168 0.000 0.980 628 Q CA 1.350 57.227 55.803 0.124 0.000 0.840 628 Q CB -0.213 28.616 28.738 0.152 0.000 0.898 628 Q HN 0.317 nan 8.270 nan 0.000 0.424 629 A N 0.890 123.826 122.820 0.193 0.000 1.902 629 A HA -0.192 4.130 4.320 0.004 0.000 0.217 629 A C 2.050 179.758 177.584 0.207 0.000 1.181 629 A CA 1.201 53.382 52.037 0.241 0.000 0.623 629 A CB -0.665 18.503 19.000 0.280 0.000 0.818 629 A HN 0.350 nan 8.150 nan 0.000 0.443 630 L N -0.052 121.247 121.223 0.126 0.000 2.042 630 L HA -0.135 4.207 4.340 0.004 0.000 0.210 630 L C 2.400 179.326 176.870 0.093 0.000 1.076 630 L CA 1.941 56.835 54.840 0.090 0.000 0.749 630 L CB -0.475 41.593 42.059 0.015 0.000 0.893 630 L HN 0.165 nan 8.230 nan 0.000 0.432 631 V N -0.234 119.738 119.914 0.096 0.000 2.343 631 V HA -0.231 3.891 4.120 0.004 0.000 0.247 631 V C 2.618 178.788 176.094 0.126 0.000 1.051 631 V CA 1.822 64.180 62.300 0.098 0.000 1.036 631 V CB -0.700 31.183 31.823 0.100 0.000 0.654 631 V HN 0.466 nan 8.190 nan 0.000 0.451 632 E N -0.035 120.280 120.200 0.193 0.000 2.110 632 E HA -0.159 4.193 4.350 0.004 0.000 0.193 632 E C 2.156 178.868 176.600 0.186 0.000 0.988 632 E CA 1.259 57.812 56.400 0.255 0.000 0.804 632 E CB -0.324 29.604 29.700 0.380 0.000 0.745 632 E HN 0.579 nan 8.360 nan 0.000 0.458 633 I N 1.796 122.503 120.570 0.228 0.000 2.208 633 I HA -0.275 3.897 4.170 0.004 0.000 0.245 633 I C 2.152 178.326 176.117 0.094 0.000 1.097 633 I CA 0.956 62.398 61.300 0.236 0.000 1.363 633 I CB -0.274 37.940 38.000 0.356 0.000 1.051 633 I HN 0.067 nan 8.210 nan 0.000 0.413 634 N N 0.686 119.425 118.700 0.064 0.000 2.270 634 N HA -0.062 4.680 4.740 0.004 0.000 0.181 634 N C 2.013 177.513 175.510 -0.017 0.000 1.016 634 N CA 1.186 54.239 53.050 0.005 0.000 0.870 634 N CB -0.008 38.476 38.487 -0.005 0.000 0.979 634 N HN 0.337 nan 8.380 nan 0.000 0.431 635 I N 1.502 122.057 120.570 -0.026 0.000 2.208 635 I HA -0.276 3.896 4.170 0.004 0.000 0.245 635 I C 2.439 178.450 176.117 -0.177 0.000 1.097 635 I CA 1.090 62.323 61.300 -0.112 0.000 1.363 635 I CB -0.235 37.656 38.000 -0.181 0.000 1.051 635 I HN 0.071 nan 8.210 nan 0.000 0.413 636 A N 0.134 122.817 122.820 -0.229 0.000 1.898 636 A HA -0.130 4.192 4.320 0.004 0.000 0.216 636 A C 2.419 179.978 177.584 -0.041 0.000 1.181 636 A CA 1.583 53.448 52.037 -0.286 0.000 0.620 636 A CB -0.891 17.641 19.000 -0.780 0.000 0.819 636 A HN 0.234 nan 8.150 nan 0.000 0.442 637 V N 0.111 120.018 119.914 -0.012 0.000 2.295 637 V HA -0.272 3.851 4.120 0.004 0.000 0.246 637 V C 2.589 178.702 176.094 0.031 0.000 1.049 637 V CA 2.063 64.382 62.300 0.030 0.000 1.024 637 V CB -0.819 30.931 31.823 -0.121 0.000 0.648 637 V HN 0.566 nan 8.190 nan 0.000 0.447 638 L N -1.356 119.856 121.223 -0.018 0.000 2.017 638 L HA -0.221 4.121 4.340 0.004 0.000 0.208 638 L C 2.513 179.431 176.870 0.080 0.000 1.073 638 L CA 2.113 56.957 54.840 0.006 0.000 0.745 638 L CB -0.789 41.269 42.059 -0.001 0.000 0.894 638 L HN 0.400 nan 8.230 nan 0.000 0.432 639 Y N 0.638 120.894 120.300 -0.073 0.000 2.114 639 Y HA -0.329 4.223 4.550 0.004 0.000 0.282 639 Y C 2.747 178.636 175.900 -0.019 0.000 1.165 639 Y CA 1.838 59.885 58.100 -0.088 0.000 1.148 639 Y CB -0.365 37.976 38.460 -0.199 0.000 0.972 639 Y HN 0.092 nan 8.280 nan 0.000 0.504 640 S N -0.071 115.616 115.700 -0.022 0.000 2.355 640 S HA -0.142 4.331 4.470 0.004 0.000 0.222 640 S C 1.795 176.374 174.600 -0.034 0.000 1.031 640 S CA 1.351 59.505 58.200 -0.078 0.000 0.993 640 S CB -0.733 62.533 63.200 0.110 0.000 0.859 640 S HN 0.423 nan 8.310 nan 0.000 0.453 641 F N 2.110 122.002 119.950 -0.096 0.000 2.102 641 F HA -0.115 4.414 4.527 0.004 0.000 0.298 641 F C 2.683 178.424 175.800 -0.100 0.000 1.105 641 F CA 1.179 59.141 58.000 -0.063 0.000 1.239 641 F CB -0.758 38.231 39.000 -0.018 0.000 0.991 641 F HN 0.217 nan 8.300 nan 0.000 0.474 642 Q N -0.629 119.210 119.800 0.065 0.000 2.084 642 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 642 Q C 2.349 178.275 176.000 -0.125 0.000 0.978 642 Q CA 1.880 57.665 55.803 -0.031 0.000 0.844 642 Q CB -0.410 28.309 28.738 -0.032 0.000 0.898 642 Q HN 0.280 nan 8.270 nan 0.000 0.426 643 S N 1.018 116.565 115.700 -0.256 0.000 2.399 643 S HA -0.117 4.355 4.470 0.004 0.000 0.231 643 S C 0.968 175.453 174.600 -0.192 0.000 1.022 643 S CA 1.225 59.243 58.200 -0.305 0.000 0.983 643 S CB -0.078 62.793 63.200 -0.548 0.000 0.803 643 S HN 0.324 nan 8.310 nan 0.000 0.480 644 D N 0.652 120.948 120.400 -0.173 0.000 2.340 644 D HA 0.139 4.781 4.640 0.004 0.000 0.220 644 D C 0.037 176.269 176.300 -0.113 0.000 1.039 644 D CA 0.141 54.055 54.000 -0.144 0.000 0.866 644 D CB -0.043 40.648 40.800 -0.180 0.000 0.913 644 D HN 0.312 nan 8.370 nan 0.000 0.523 645 K N -0.532 119.813 120.400 -0.092 0.000 3.125 645 K HA -0.132 4.190 4.320 0.004 0.000 0.268 645 K C -0.823 175.743 176.600 -0.057 0.000 1.078 645 K CA 0.084 56.330 56.287 -0.068 0.000 0.775 645 K CB -1.804 30.656 32.500 -0.067 0.000 1.253 645 K HN 0.022 nan 8.250 nan 0.000 0.486 646 V N 1.372 121.262 119.914 -0.039 0.000 2.398 646 V HA 0.138 4.260 4.120 0.004 0.000 0.286 646 V C 0.801 176.977 176.094 0.136 0.000 1.026 646 V CA -0.647 61.659 62.300 0.010 0.000 0.868 646 V CB 1.851 33.595 31.823 -0.131 0.000 0.982 646 V HN 0.247 nan 8.190 nan 0.000 0.443 647 T N 6.632 121.223 114.554 0.061 0.000 2.905 647 T HA 0.377 4.729 4.350 0.004 0.000 0.299 647 T C -0.233 174.540 174.700 0.121 0.000 1.024 647 T CA 0.888 62.951 62.100 -0.062 0.000 1.151 647 T CB 0.075 68.741 68.868 -0.335 0.000 0.987 647 T HN 0.565 nan 8.240 nan 0.000 0.535 648 I N 2.381 122.969 120.570 0.030 0.000 2.908 648 I HA 0.614 4.786 4.170 0.004 0.000 0.300 648 I C -1.536 174.622 176.117 0.068 0.000 1.385 648 I CA -0.981 60.378 61.300 0.098 0.000 1.004 648 I CB 1.990 39.976 38.000 -0.023 0.000 1.309 648 I HN 0.437 nan 8.210 nan 0.000 0.449 649 V N 5.040 125.051 119.914 0.162 0.000 2.656 649 V HA 0.472 4.594 4.120 0.004 0.000 0.307 649 V C -1.062 175.089 176.094 0.095 0.000 1.051 649 V CA -0.290 62.099 62.300 0.149 0.000 0.893 649 V CB 2.182 34.173 31.823 0.280 0.000 0.999 649 V HN 0.878 nan 8.190 nan 0.000 0.426 650 D N 3.918 124.351 120.400 0.056 0.000 2.358 650 D HA 0.165 4.807 4.640 0.004 0.000 0.244 650 D C 1.232 177.530 176.300 -0.003 0.000 1.163 650 D CA 0.182 54.199 54.000 0.027 0.000 0.945 650 D CB 0.473 41.265 40.800 -0.015 0.000 1.152 650 D HN 0.735 nan 8.370 nan 0.000 0.451 651 H N -0.222 118.780 119.070 -0.113 0.000 2.495 651 H HA -0.105 4.453 4.556 0.003 0.000 0.287 651 H C 0.976 176.193 175.328 -0.185 0.000 1.033 651 H CA 1.151 57.096 56.048 -0.172 0.000 1.307 651 H CB -0.522 29.089 29.762 -0.253 0.000 1.401 651 H HN 0.519 nan 8.280 nan 0.000 0.555 652 H N 1.198 120.053 119.070 -0.358 0.000 2.333 652 H HA 0.015 4.573 4.556 0.003 0.000 0.302 652 H C 2.328 177.632 175.328 -0.039 0.000 1.075 652 H CA 1.338 57.283 56.048 -0.172 0.000 1.348 652 H CB 0.015 29.649 29.762 -0.214 0.000 1.393 652 H HN 0.322 nan 8.280 nan 0.000 0.509 653 S N 0.858 116.608 115.700 0.083 0.000 2.359 653 S HA -0.133 4.339 4.470 0.004 0.000 0.224 653 S C 2.477 177.147 174.600 0.116 0.000 1.035 653 S CA 1.022 59.276 58.200 0.091 0.000 1.018 653 S CB -0.317 62.929 63.200 0.078 0.000 0.876 653 S HN 0.536 nan 8.310 nan 0.000 0.448 654 A N 1.577 124.466 122.820 0.115 0.000 1.902 654 A HA -0.122 4.201 4.320 0.004 0.000 0.217 654 A C 2.440 180.129 177.584 0.175 0.000 1.181 654 A CA 2.110 54.237 52.037 0.150 0.000 0.623 654 A CB -1.306 17.773 19.000 0.131 0.000 0.818 654 A HN 0.647 nan 8.150 nan 0.000 0.443 655 T N -2.241 112.399 114.554 0.144 0.000 2.896 655 T HA -0.084 4.268 4.350 0.004 0.000 0.263 655 T C 1.753 176.587 174.700 0.224 0.000 1.050 655 T CA 1.284 63.495 62.100 0.184 0.000 1.140 655 T CB -0.292 68.650 68.868 0.123 0.000 0.877 655 T HN 0.611 nan 8.240 nan 0.000 0.457 656 E N 1.297 121.599 120.200 0.170 0.000 2.058 656 E HA -0.153 4.199 4.350 0.004 0.000 0.194 656 E C 2.294 178.982 176.600 0.146 0.000 0.997 656 E CA 1.404 57.891 56.400 0.145 0.000 0.801 656 E CB -0.259 29.508 29.700 0.111 0.000 0.746 656 E HN 0.514 nan 8.360 nan 0.000 0.450 657 S N 0.079 115.875 115.700 0.160 0.000 2.382 657 S HA -0.138 4.335 4.470 0.004 0.000 0.228 657 S C 1.475 176.190 174.600 0.192 0.000 1.027 657 S CA 1.037 59.331 58.200 0.156 0.000 0.991 657 S CB -0.427 62.870 63.200 0.160 0.000 0.823 657 S HN 0.387 nan 8.310 nan 0.000 0.469 658 F N 2.378 122.401 119.950 0.121 0.000 2.134 658 F HA -0.093 4.436 4.527 0.003 0.000 0.299 658 F C 1.842 177.745 175.800 0.171 0.000 1.097 658 F CA 1.076 59.169 58.000 0.154 0.000 1.264 658 F CB -0.244 38.829 39.000 0.123 0.000 1.001 658 F HN 0.094 nan 8.300 nan 0.000 0.479 659 I N 0.608 121.241 120.570 0.105 0.000 2.226 659 I HA -0.267 3.905 4.170 0.004 0.000 0.245 659 I C 2.211 178.291 176.117 -0.061 0.000 1.100 659 I CA 1.431 62.734 61.300 0.006 0.000 1.374 659 I CB -1.223 36.844 38.000 0.112 0.000 1.057 659 I HN 0.220 nan 8.210 nan 0.000 0.413 660 K N -0.365 120.035 120.400 0.000 0.000 2.057 660 K HA -0.246 4.076 4.320 0.004 0.000 0.207 660 K C 2.173 178.759 176.600 -0.024 0.000 1.049 660 K CA 1.553 57.841 56.287 0.001 0.000 0.931 660 K CB -0.411 32.112 32.500 0.039 0.000 0.714 660 K HN 0.319 nan 8.250 nan 0.000 0.440 661 H N 1.036 120.028 119.070 -0.130 0.000 2.319 661 H HA -0.098 4.460 4.556 0.004 0.000 0.299 661 H C 2.062 177.254 175.328 -0.226 0.000 1.092 661 H CA 2.135 58.087 56.048 -0.160 0.000 1.302 661 H CB -0.073 29.586 29.762 -0.172 0.000 1.373 661 H HN 0.077 nan 8.280 nan 0.000 0.497 662 M N 0.119 119.394 119.600 -0.543 0.000 2.086 662 M HA -0.177 4.305 4.480 0.004 0.000 0.261 662 M C 1.952 178.180 176.300 -0.120 0.000 1.067 662 M CA 2.146 57.169 55.300 -0.463 0.000 1.116 662 M CB -0.062 32.270 32.600 -0.447 0.000 1.348 662 M HN 0.459 nan 8.290 nan 0.000 0.407 663 E N 0.001 120.136 120.200 -0.109 0.000 2.110 663 E HA -0.236 4.116 4.350 0.004 0.000 0.193 663 E C 1.678 178.271 176.600 -0.011 0.000 0.988 663 E CA 1.486 57.860 56.400 -0.043 0.000 0.804 663 E CB -0.267 29.395 29.700 -0.064 0.000 0.745 663 E HN 0.557 nan 8.360 nan 0.000 0.458 664 N N 0.864 119.525 118.700 -0.066 0.000 2.120 664 N HA -0.182 4.560 4.740 0.004 0.000 0.188 664 N C 1.651 177.120 175.510 -0.070 0.000 1.024 664 N CA 1.182 54.201 53.050 -0.051 0.000 0.852 664 N CB 0.107 38.570 38.487 -0.039 0.000 1.003 664 N HN 0.066 nan 8.380 nan 0.000 0.424 665 E N -0.593 119.495 120.200 -0.186 0.000 2.110 665 E HA -0.177 4.175 4.350 0.004 0.000 0.193 665 E C 1.785 178.310 176.600 -0.126 0.000 0.988 665 E CA 0.834 57.104 56.400 -0.217 0.000 0.804 665 E CB -0.425 29.021 29.700 -0.425 0.000 0.745 665 E HN 0.561 nan 8.360 nan 0.000 0.458 666 Y N 1.285 121.510 120.300 -0.125 0.000 2.128 666 Y HA -0.184 4.368 4.550 0.004 0.000 0.284 666 Y C 2.620 178.497 175.900 -0.038 0.000 1.154 666 Y CA 1.598 59.664 58.100 -0.056 0.000 1.149 666 Y CB -0.110 38.324 38.460 -0.044 0.000 0.976 666 Y HN -0.009 nan 8.280 nan 0.000 0.505 667 R N -1.444 119.119 120.500 0.106 0.000 2.070 667 R HA -0.163 4.180 4.340 0.004 0.000 0.233 667 R C 2.051 178.363 176.300 0.021 0.000 1.137 667 R CA 1.772 57.903 56.100 0.051 0.000 0.945 667 R CB -0.851 29.466 30.300 0.027 0.000 0.845 667 R HN 0.321 nan 8.270 nan 0.000 0.430 668 C N -0.949 118.354 119.300 0.003 0.000 2.634 668 C HA 0.232 4.694 4.460 0.004 0.000 0.268 668 C C 2.151 177.132 174.990 -0.014 0.000 1.322 668 C CA -0.297 58.721 59.018 0.001 0.000 1.737 668 C CB -0.382 27.366 27.740 0.015 0.000 1.976 668 C HN 0.437 nan 8.230 nan 0.000 0.547 669 R N 0.000 120.473 120.500 -0.045 0.000 2.469 669 R HA 0.254 4.596 4.340 0.004 0.000 0.250 669 R C 1.468 177.717 176.300 -0.084 0.000 0.909 669 R CA 0.880 56.939 56.100 -0.069 0.000 1.050 669 R CB 0.401 30.636 30.300 -0.108 0.000 1.256 669 R HN 0.437 nan 8.270 nan 0.000 0.550 670 G N -0.042 108.708 108.800 -0.082 0.000 2.159 670 G HA2 -0.186 3.776 3.960 0.004 0.000 0.256 670 G HA3 -0.186 3.776 3.960 0.004 0.000 0.256 670 G C 0.121 174.890 174.900 -0.219 0.000 0.977 670 G CA 0.118 45.173 45.100 -0.074 0.000 0.652 670 G HN 0.785 nan 8.290 nan 0.000 0.531 671 G N -2.449 106.085 108.800 -0.443 0.000 2.316 671 G HA2 0.539 4.501 3.960 0.004 0.000 0.296 671 G HA3 0.539 4.501 3.960 0.004 0.000 0.296 671 G C -0.928 173.621 174.900 -0.585 0.000 1.399 671 G CA 0.338 44.958 45.100 -0.800 0.000 0.833 671 G HN 1.774 nan 8.290 nan 0.000 0.565 672 C N 2.505 121.503 119.300 -0.503 0.000 3.171 672 C HA 0.634 5.096 4.460 0.004 0.000 0.336 672 C C -2.453 172.442 174.990 -0.159 0.000 1.035 672 C CA -1.227 57.644 59.018 -0.246 0.000 1.361 672 C CB 0.438 28.066 27.740 -0.187 0.000 1.804 672 C HN 0.681 nan 8.230 nan 0.000 0.535 673 P HA 0.410 nan 4.420 nan 0.000 0.268 673 P C -0.602 176.602 177.300 -0.161 0.000 1.205 673 P CA 0.584 63.340 63.100 -0.574 0.000 0.771 673 P CB 1.153 32.222 31.700 -1.051 0.000 0.858 674 A N 1.983 124.771 122.820 -0.052 0.000 2.517 674 A HA 0.390 4.712 4.320 0.004 0.000 0.297 674 A C -1.204 176.427 177.584 0.079 0.000 1.050 674 A CA -0.550 51.541 52.037 0.090 0.000 0.694 674 A CB 1.249 20.428 19.000 0.299 0.000 1.277 674 A HN 0.456 nan 8.150 nan 0.000 0.400 675 D N 1.999 122.428 120.400 0.049 0.000 2.467 675 D HA 0.155 4.797 4.640 0.004 0.000 0.220 675 D C 0.816 177.235 176.300 0.199 0.000 1.103 675 D CA -0.498 53.558 54.000 0.092 0.000 0.886 675 D CB 0.290 41.072 40.800 -0.031 0.000 1.025 675 D HN 0.583 nan 8.370 nan 0.000 0.514 676 W N 3.966 125.294 121.300 0.047 0.000 2.321 676 W HA -0.279 4.383 4.660 0.004 0.000 0.306 676 W C 1.668 178.222 176.519 0.058 0.000 1.217 676 W CA 1.274 58.640 57.345 0.035 0.000 1.257 676 W CB 0.021 29.481 29.460 -0.001 0.000 1.145 676 W HN 0.304 nan 8.180 nan 0.000 0.509 677 V N -0.417 119.788 119.914 0.486 0.000 2.324 677 V HA -0.331 3.792 4.120 0.004 0.000 0.250 677 V C 1.595 177.820 176.094 0.218 0.000 1.060 677 V CA 2.231 64.765 62.300 0.390 0.000 1.042 677 V CB -0.981 31.083 31.823 0.401 0.000 0.650 677 V HN 0.307 nan 8.190 nan 0.000 0.450 678 W N -1.550 119.728 121.300 -0.036 0.000 2.704 678 W HA 0.242 4.904 4.660 0.003 0.000 0.266 678 W C 2.191 178.606 176.519 -0.174 0.000 1.266 678 W CA -0.153 57.140 57.345 -0.087 0.000 1.377 678 W CB -0.224 29.202 29.460 -0.057 0.000 1.082 678 W HN 0.085 nan 8.180 nan 0.000 0.608 679 I N -0.108 120.450 120.570 -0.019 0.000 2.353 679 I HA -0.081 4.091 4.170 0.004 0.000 0.248 679 I C 0.628 176.562 176.117 -0.305 0.000 1.119 679 I CA 0.794 61.958 61.300 -0.227 0.000 1.417 679 I CB -1.378 36.423 38.000 -0.332 0.000 1.078 679 I HN -0.417 nan 8.210 nan 0.000 0.421 680 V N 3.928 123.564 119.914 -0.464 0.000 2.529 680 V HA 0.049 4.171 4.120 0.004 0.000 0.292 680 V C -1.876 174.045 176.094 -0.288 0.000 1.028 680 V CA -0.906 61.097 62.300 -0.495 0.000 1.074 680 V CB 0.031 31.271 31.823 -0.971 0.000 0.958 680 V HN 0.122 nan 8.190 nan 0.000 0.481 681 P HA 0.160 nan 4.420 nan 0.000 0.270 681 P C -1.933 175.249 177.300 -0.197 0.000 1.223 681 P CA -1.156 61.833 63.100 -0.186 0.000 0.785 681 P CB 0.099 31.699 31.700 -0.167 0.000 0.923 682 P HA 0.065 nan 4.420 nan 0.000 0.249 682 P C -0.043 177.153 177.300 -0.173 0.000 1.229 682 P CA 0.930 63.922 63.100 -0.180 0.000 0.788 682 P CB 0.141 31.730 31.700 -0.185 0.000 1.072 683 M N -4.422 115.038 119.600 -0.232 0.000 2.619 683 M HA 0.547 5.029 4.480 0.004 0.000 0.297 683 M C -0.238 175.952 176.300 -0.183 0.000 1.229 683 M CA -0.667 54.513 55.300 -0.200 0.000 0.860 683 M CB 1.935 34.397 32.600 -0.230 0.000 1.741 683 M HN -0.376 nan 8.290 nan 0.000 0.462 684 S N 0.317 115.961 115.700 -0.093 0.000 3.581 684 S HA -0.175 4.298 4.470 0.004 0.000 0.354 684 S C 1.052 175.626 174.600 -0.044 0.000 1.059 684 S CA 0.794 58.979 58.200 -0.025 0.000 1.060 684 S CB -1.946 61.315 63.200 0.100 0.000 0.908 684 S HN 1.162 nan 8.310 nan 0.000 0.475 685 G N 2.153 110.897 108.800 -0.094 0.000 2.491 685 G HA2 -0.280 3.683 3.960 0.004 0.000 0.218 685 G HA3 -0.280 3.683 3.960 0.004 0.000 0.218 685 G C 1.470 176.247 174.900 -0.205 0.000 1.180 685 G CA 1.431 46.492 45.100 -0.065 0.000 0.774 685 G HN 1.192 nan 8.290 nan 0.000 0.562 686 S N 0.753 116.047 115.700 -0.677 0.000 2.515 686 S HA 0.009 4.481 4.470 0.004 0.000 0.231 686 S C 2.131 176.642 174.600 -0.148 0.000 0.987 686 S CA 0.971 58.588 58.200 -0.971 0.000 0.936 686 S CB -0.397 62.042 63.200 -1.268 0.000 0.766 686 S HN 0.720 nan 8.310 nan 0.000 0.528 687 I N 0.911 121.459 120.570 -0.036 0.000 3.812 687 I HA 0.246 4.418 4.170 0.004 0.000 0.320 687 I C 0.526 176.752 176.117 0.181 0.000 1.276 687 I CA -0.262 61.096 61.300 0.097 0.000 1.164 687 I CB -0.628 37.431 38.000 0.099 0.000 1.009 687 I HN 0.206 nan 8.210 nan 0.000 0.431 688 T N -1.536 113.121 114.554 0.171 0.000 2.929 688 T HA 0.461 4.813 4.350 0.004 0.000 0.284 688 T C -1.671 173.170 174.700 0.237 0.000 1.014 688 T CA -1.883 60.336 62.100 0.197 0.000 1.051 688 T CB 1.580 70.525 68.868 0.128 0.000 1.028 688 T HN -0.055 nan 8.240 nan 0.000 0.485 689 P HA 0.042 nan 4.420 nan 0.000 0.241 689 P C 1.524 178.989 177.300 0.275 0.000 1.191 689 P CA 0.257 63.506 63.100 0.249 0.000 0.771 689 P CB -0.259 31.554 31.700 0.189 0.000 0.929 690 V N -4.989 115.065 119.914 0.234 0.000 2.951 690 V HA -0.053 4.069 4.120 0.004 0.000 0.255 690 V C 2.246 178.462 176.094 0.202 0.000 1.088 690 V CA 0.505 62.926 62.300 0.201 0.000 1.109 690 V CB -1.944 29.926 31.823 0.079 0.000 0.724 690 V HN -0.128 nan 8.190 nan 0.000 0.471 691 F N 2.325 122.305 119.950 0.049 0.000 2.095 691 F HA -0.140 4.389 4.527 0.003 0.000 0.298 691 F C 2.207 178.175 175.800 0.281 0.000 1.104 691 F CA 2.383 60.420 58.000 0.062 0.000 1.232 691 F CB -0.209 38.729 39.000 -0.104 0.000 0.987 691 F HN 0.276 nan 8.300 nan 0.000 0.475 692 H N -1.565 117.849 119.070 0.573 0.000 2.526 692 H HA 0.137 4.695 4.556 0.003 0.000 0.274 692 H C 0.189 175.771 175.328 0.423 0.000 0.999 692 H CA -0.021 56.314 56.048 0.479 0.000 1.157 692 H CB -0.133 29.898 29.762 0.449 0.000 1.407 692 H HN 0.119 nan 8.280 nan 0.000 0.568 693 Q N 2.064 122.143 119.800 0.464 0.000 2.314 693 Q HA 0.099 4.441 4.340 0.004 0.000 0.257 693 Q C -0.583 175.642 176.000 0.374 0.000 0.975 693 Q CA -0.245 55.773 55.803 0.358 0.000 0.933 693 Q CB 0.450 29.372 28.738 0.307 0.000 1.195 693 Q HN 0.373 nan 8.270 nan 0.000 0.426 694 E N 3.586 123.955 120.200 0.282 0.000 2.373 694 E HA 0.242 4.594 4.350 0.004 0.000 0.267 694 E C -0.460 176.275 176.600 0.225 0.000 1.032 694 E CA 0.260 56.793 56.400 0.221 0.000 0.889 694 E CB 0.818 30.630 29.700 0.187 0.000 0.984 694 E HN 0.602 nan 8.360 nan 0.000 0.425 695 M N 2.237 121.974 119.600 0.228 0.000 2.619 695 M HA 0.448 4.931 4.480 0.004 0.000 0.297 695 M C -1.070 175.352 176.300 0.202 0.000 1.229 695 M CA -0.756 54.699 55.300 0.258 0.000 0.860 695 M CB 1.729 34.520 32.600 0.320 0.000 1.741 695 M HN 0.235 nan 8.290 nan 0.000 0.462 696 L N 1.338 122.691 121.223 0.216 0.000 2.362 696 L HA 0.517 4.859 4.340 0.004 0.000 0.275 696 L C -0.666 176.275 176.870 0.118 0.000 0.998 696 L CA -0.452 54.513 54.840 0.207 0.000 0.820 696 L CB 1.802 44.054 42.059 0.322 0.000 1.270 696 L HN 0.701 nan 8.230 nan 0.000 0.415 697 N N 2.824 121.588 118.700 0.107 0.000 2.424 697 N HA 0.549 5.291 4.740 0.004 0.000 0.271 697 N C -1.698 173.868 175.510 0.092 0.000 0.985 697 N CA -0.400 52.649 53.050 -0.002 0.000 0.921 697 N CB 1.203 39.704 38.487 0.024 0.000 1.149 697 N HN 0.503 nan 8.380 nan 0.000 0.492 698 Y N 0.515 120.832 120.300 0.027 0.000 2.670 698 Y HA 0.548 5.100 4.550 0.003 0.000 0.334 698 Y C -1.380 174.525 175.900 0.009 0.000 1.185 698 Y CA -1.364 56.748 58.100 0.021 0.000 1.053 698 Y CB 0.714 39.197 38.460 0.039 0.000 1.298 698 Y HN 0.152 nan 8.280 nan 0.000 0.459 699 R N 2.258 122.886 120.500 0.213 0.000 2.265 699 R HA 0.562 4.904 4.340 0.004 0.000 0.328 699 R C -1.339 175.043 176.300 0.136 0.000 0.969 699 R CA -0.664 55.495 56.100 0.099 0.000 0.832 699 R CB 1.145 31.481 30.300 0.060 0.000 1.139 699 R HN 0.810 nan 8.270 nan 0.000 0.457 700 L N 1.918 123.192 121.223 0.086 0.000 2.334 700 L HA 0.546 4.888 4.340 0.004 0.000 0.273 700 L C 0.691 177.578 176.870 0.029 0.000 1.013 700 L CA -0.803 54.084 54.840 0.079 0.000 0.816 700 L CB 2.111 44.214 42.059 0.073 0.000 1.278 700 L HN 0.602 nan 8.230 nan 0.000 0.431 701 T N -0.724 113.853 114.554 0.038 0.000 2.925 701 T HA 0.581 4.933 4.350 0.004 0.000 0.285 701 T C -2.613 172.123 174.700 0.061 0.000 1.021 701 T CA -2.226 59.887 62.100 0.022 0.000 1.042 701 T CB 1.572 70.459 68.868 0.031 0.000 1.037 701 T HN 0.197 nan 8.240 nan 0.000 0.481 702 P HA 0.283 nan 4.420 nan 0.000 0.268 702 P C -0.562 176.644 177.300 -0.156 0.000 1.208 702 P CA -0.154 62.900 63.100 -0.076 0.000 0.777 702 P CB 0.422 32.058 31.700 -0.106 0.000 0.875 703 S N 0.325 115.888 115.700 -0.230 0.000 2.579 703 S HA 0.647 5.119 4.470 0.004 0.000 0.272 703 S C -1.206 173.190 174.600 -0.341 0.000 1.141 703 S CA -0.849 57.213 58.200 -0.231 0.000 0.843 703 S CB 0.769 63.922 63.200 -0.078 0.000 1.122 703 S HN 0.134 nan 8.310 nan 0.000 0.468 704 F N 1.340 121.269 119.950 -0.036 0.000 2.408 704 F HA 0.587 5.116 4.527 0.003 0.000 0.344 704 F C 0.844 176.654 175.800 0.016 0.000 1.112 704 F CA -0.308 57.686 58.000 -0.010 0.000 1.096 704 F CB 1.248 40.218 39.000 -0.050 0.000 1.129 704 F HN 0.477 nan 8.300 nan 0.000 0.486 705 E N 2.178 122.518 120.200 0.233 0.000 2.288 705 E HA 0.160 4.512 4.350 0.004 0.000 0.268 705 E C -1.419 175.282 176.600 0.168 0.000 0.885 705 E CA -1.001 55.490 56.400 0.153 0.000 0.767 705 E CB 2.394 32.149 29.700 0.091 0.000 1.220 705 E HN 0.508 nan 8.360 nan 0.000 0.427 706 Y N 2.222 122.542 120.300 0.034 0.000 2.480 706 Y HA 0.015 4.568 4.550 0.004 0.000 0.338 706 Y C 0.360 176.256 175.900 -0.006 0.000 1.220 706 Y CA 0.498 58.606 58.100 0.014 0.000 1.430 706 Y CB 0.643 39.102 38.460 -0.001 0.000 1.311 706 Y HN 0.337 nan 8.280 nan 0.000 0.575 707 Q N 5.897 125.354 119.800 -0.571 0.000 2.423 707 Q HA 0.593 4.935 4.340 0.004 0.000 0.278 707 Q C -3.048 172.622 176.000 -0.550 0.000 1.097 707 Q CA -2.616 52.962 55.803 -0.373 0.000 0.809 707 Q CB 2.467 31.057 28.738 -0.246 0.000 1.391 707 Q HN 0.304 nan 8.270 nan 0.000 0.428 708 P HA 0.022 nan 4.420 nan 0.000 0.272 708 P C -0.709 176.287 177.300 -0.506 0.000 1.223 708 P CA -0.031 62.892 63.100 -0.295 0.000 0.784 708 P CB 0.452 32.039 31.700 -0.188 0.000 0.923 709 D N 3.128 123.137 120.400 -0.652 0.000 2.455 709 D HA 0.007 4.649 4.640 0.004 0.000 0.241 709 D C -1.123 174.468 176.300 -1.181 0.000 1.138 709 D CA -0.880 52.435 54.000 -1.143 0.000 0.877 709 D CB 0.328 40.016 40.800 -1.853 0.000 1.187 709 D HN 0.285 nan 8.370 nan 0.000 0.451 710 P HA -0.094 nan 4.420 nan 0.000 0.223 710 P C 1.361 178.086 177.300 -0.959 0.000 1.151 710 P CA 0.775 63.243 63.100 -1.054 0.000 0.787 710 P CB -0.121 30.735 31.700 -1.408 0.000 0.788 711 W N 0.549 121.378 121.300 -0.786 0.000 2.421 711 W HA 0.018 4.681 4.660 0.003 0.000 0.270 711 W C 1.374 177.888 176.519 -0.007 0.000 1.233 711 W CA 0.430 57.634 57.345 -0.236 0.000 1.226 711 W CB -2.163 27.362 29.460 0.108 0.000 1.121 711 W HN -0.159 nan 8.180 nan 0.000 0.579 712 N N 0.439 119.002 118.700 -0.229 0.000 2.409 712 N HA -0.073 4.669 4.740 0.004 0.000 0.179 712 N C 1.561 177.046 175.510 -0.042 0.000 1.032 712 N CA 2.168 55.176 53.050 -0.071 0.000 0.898 712 N CB -0.365 38.019 38.487 -0.172 0.000 0.971 712 N HN 0.513 nan 8.380 nan 0.000 0.441 713 T N -3.716 110.772 114.554 -0.109 0.000 2.955 713 T HA 0.047 4.399 4.350 0.004 0.000 0.251 713 T C 0.614 175.290 174.700 -0.041 0.000 1.002 713 T CA -0.242 61.810 62.100 -0.080 0.000 0.970 713 T CB -0.187 68.599 68.868 -0.137 0.000 1.091 713 T HN 0.079 nan 8.240 nan 0.000 0.495 714 H N 1.711 120.703 119.070 -0.131 0.000 2.964 714 H HA 0.408 4.966 4.556 0.003 0.000 0.328 714 H C -0.500 174.765 175.328 -0.105 0.000 1.030 714 H CA -0.036 55.920 56.048 -0.153 0.000 1.445 714 H CB 0.480 30.123 29.762 -0.199 0.000 1.449 714 H HN 0.043 nan 8.280 nan 0.000 0.581 715 V N 7.328 126.794 119.914 -0.745 0.000 2.372 715 V HA -0.011 4.111 4.120 0.004 0.000 0.261 715 V C -0.276 175.419 176.094 -0.665 0.000 1.055 715 V CA -0.397 61.619 62.300 -0.473 0.000 0.930 715 V CB -0.511 31.134 31.823 -0.297 0.000 1.031 715 V HN 0.749 nan 8.190 nan 0.000 0.479 716 W N 5.337 126.546 121.300 -0.152 0.000 2.308 716 W HA 0.237 4.899 4.660 0.003 0.000 0.324 716 W C 1.405 177.923 176.519 -0.001 0.000 1.387 716 W CA -0.308 57.068 57.345 0.051 0.000 1.250 716 W CB 0.487 30.036 29.460 0.148 0.000 1.257 716 W HN 0.524 nan 8.180 nan 0.000 0.554 717 K N 2.721 123.254 120.400 0.220 0.000 2.262 717 K HA 0.287 4.609 4.320 0.004 0.000 0.200 717 K C 1.014 177.704 176.600 0.152 0.000 1.049 717 K CA 0.726 57.087 56.287 0.122 0.000 0.979 717 K CB 0.119 32.657 32.500 0.064 0.000 0.773 717 K HN 0.718 nan 8.250 nan 0.000 0.474 718 G N 0.000 108.940 108.800 0.234 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.196 45.100 0.159 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925