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 3n5z_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.069 176.300 -0.385 0.000 0.893 299 R CA 0.000 55.807 56.100 -0.488 0.000 0.921 299 R CB 0.000 30.207 30.300 -0.156 0.000 0.687 300 F N 4.381 124.386 119.950 0.093 0.000 2.425 300 F HA 0.588 5.118 4.527 0.004 0.000 0.331 300 F C 0.274 176.129 175.800 0.091 0.000 1.085 300 F CA -0.982 57.088 58.000 0.117 0.000 1.028 300 F CB 1.376 40.416 39.000 0.066 0.000 1.177 300 F HN 0.090 nan 8.300 nan 0.000 0.487 301 L N 2.949 124.335 121.223 0.272 0.000 2.385 301 L HA 0.461 4.804 4.340 0.004 0.000 0.273 301 L C -0.657 176.297 176.870 0.139 0.000 0.990 301 L CA -0.910 53.993 54.840 0.105 0.000 0.821 301 L CB 2.145 44.138 42.059 -0.110 0.000 1.279 301 L HN 0.600 nan 8.230 nan 0.000 0.412 302 K N 2.976 123.432 120.400 0.094 0.000 2.156 302 K HA 0.629 4.951 4.320 0.004 0.000 0.271 302 K C -0.816 175.819 176.600 0.059 0.000 0.995 302 K CA -0.681 55.647 56.287 0.068 0.000 0.890 302 K CB 2.498 35.018 32.500 0.033 0.000 1.073 302 K HN 0.396 nan 8.250 nan 0.000 0.454 303 V N -0.619 119.312 119.914 0.029 0.000 2.604 303 V HA 0.531 4.653 4.120 0.004 0.000 0.305 303 V C -0.640 175.425 176.094 -0.049 0.000 1.043 303 V CA -1.002 61.313 62.300 0.025 0.000 0.888 303 V CB 1.598 33.455 31.823 0.057 0.000 0.995 303 V HN 0.744 nan 8.190 nan 0.000 0.429 304 K N 3.407 123.791 120.400 -0.027 0.000 2.207 304 K HA 0.443 4.766 4.320 0.004 0.000 0.255 304 K C -0.760 175.788 176.600 -0.087 0.000 0.941 304 K CA -0.710 55.477 56.287 -0.168 0.000 0.825 304 K CB 1.652 33.924 32.500 -0.380 0.000 1.119 304 K HN 0.917 nan 8.250 nan 0.000 0.430 305 N N 3.504 122.132 118.700 -0.120 0.000 2.419 305 N HA 0.107 4.850 4.740 0.004 0.000 0.277 305 N C -0.354 175.129 175.510 -0.045 0.000 1.006 305 N CA -0.279 52.792 53.050 0.036 0.000 0.923 305 N CB 0.587 39.106 38.487 0.053 0.000 1.140 305 N HN 0.656 nan 8.380 nan 0.000 0.488 306 W N 1.847 123.230 121.300 0.139 0.000 3.256 306 W HA 0.173 4.835 4.660 0.003 0.000 0.269 306 W C 1.998 178.568 176.519 0.085 0.000 1.310 306 W CA -0.223 57.197 57.345 0.125 0.000 1.673 306 W CB 0.407 29.972 29.460 0.176 0.000 1.115 306 W HN 0.683 nan 8.180 nan 0.000 0.686 307 E N -0.190 120.126 120.200 0.193 0.000 2.201 307 E HA -0.102 4.250 4.350 0.004 0.000 0.193 307 E C 1.868 178.470 176.600 0.003 0.000 0.957 307 E CA 1.719 58.127 56.400 0.013 0.000 0.858 307 E CB 0.069 29.670 29.700 -0.165 0.000 0.816 307 E HN 0.165 nan 8.360 nan 0.000 0.475 308 T N -2.885 111.670 114.554 0.002 0.000 2.985 308 T HA 0.127 4.479 4.350 0.004 0.000 0.254 308 T C 0.511 175.174 174.700 -0.062 0.000 1.021 308 T CA 0.349 62.434 62.100 -0.025 0.000 0.957 308 T CB 0.346 69.204 68.868 -0.017 0.000 1.047 308 T HN 0.046 nan 8.240 nan 0.000 0.511 309 D N 0.425 120.762 120.400 -0.106 0.000 3.059 309 D HA -0.126 4.516 4.640 0.004 0.000 0.213 309 D C -0.162 176.046 176.300 -0.154 0.000 1.144 309 D CA 0.492 54.387 54.000 -0.175 0.000 0.975 309 D CB -1.793 38.918 40.800 -0.149 0.000 1.125 309 D HN 0.445 nan 8.370 nan 0.000 0.412 310 V N 1.144 120.987 119.914 -0.117 0.000 2.493 310 V HA 0.055 4.177 4.120 0.004 0.000 0.292 310 V C 0.949 176.956 176.094 -0.146 0.000 1.016 310 V CA 0.126 62.358 62.300 -0.114 0.000 1.097 310 V CB 1.381 33.149 31.823 -0.092 0.000 0.947 310 V HN -0.055 nan 8.190 nan 0.000 0.479 311 V N 7.389 127.217 119.914 -0.143 0.000 2.417 311 V HA 0.489 4.612 4.120 0.004 0.000 0.291 311 V C 0.009 176.012 176.094 -0.151 0.000 1.024 311 V CA -0.457 61.755 62.300 -0.146 0.000 0.861 311 V CB 1.528 33.275 31.823 -0.127 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.436 312 L N 3.578 124.682 121.223 -0.199 0.000 2.322 312 L HA 0.717 5.060 4.340 0.004 0.000 0.269 312 L C -0.028 176.805 176.870 -0.061 0.000 1.012 312 L CA -0.460 54.225 54.840 -0.257 0.000 0.815 312 L CB 2.367 43.964 42.059 -0.770 0.000 1.295 312 L HN 0.524 nan 8.230 nan 0.000 0.438 313 T N -0.048 114.571 114.554 0.108 0.000 2.809 313 T HA 0.206 4.559 4.350 0.004 0.000 0.284 313 T C -0.893 174.038 174.700 0.386 0.000 0.992 313 T CA -0.493 61.731 62.100 0.207 0.000 0.957 313 T CB 1.362 70.271 68.868 0.068 0.000 0.942 313 T HN 0.447 nan 8.240 nan 0.000 0.439 314 D N 2.514 123.154 120.400 0.400 0.000 2.280 314 D HA 0.211 4.854 4.640 0.004 0.000 0.236 314 D C 0.899 177.397 176.300 0.330 0.000 1.082 314 D CA -0.350 53.845 54.000 0.324 0.000 0.834 314 D CB 1.602 42.611 40.800 0.348 0.000 1.100 314 D HN 0.610 nan 8.370 nan 0.000 0.486 315 T N 1.132 115.786 114.554 0.166 0.000 2.990 315 T HA -0.035 4.317 4.350 0.004 0.000 0.250 315 T C 1.882 176.461 174.700 -0.202 0.000 1.041 315 T CA -0.224 61.901 62.100 0.042 0.000 1.010 315 T CB 0.115 69.037 68.868 0.091 0.000 1.003 315 T HN 0.265 nan 8.240 nan 0.000 0.499 316 L N 3.052 124.201 121.223 -0.123 0.000 2.191 316 L HA -0.085 4.258 4.340 0.004 0.000 0.212 316 L C 2.586 179.248 176.870 -0.346 0.000 1.103 316 L CA 1.769 56.514 54.840 -0.158 0.000 0.769 316 L CB -0.842 41.194 42.059 -0.038 0.000 0.908 316 L HN 0.561 nan 8.230 nan 0.000 0.438 317 H N -1.252 117.457 119.070 -0.600 0.000 2.518 317 H HA -0.155 4.403 4.556 0.005 0.000 0.292 317 H C 1.931 176.958 175.328 -0.501 0.000 1.068 317 H CA 1.436 56.798 56.048 -1.143 0.000 1.275 317 H CB -0.689 28.424 29.762 -1.080 0.000 1.375 317 H HN 0.441 nan 8.280 nan 0.000 0.563 318 L N 0.544 121.209 121.223 -0.930 0.000 2.201 318 L HA -0.082 4.261 4.340 0.004 0.000 0.212 318 L C 1.756 178.462 176.870 -0.275 0.000 1.105 318 L CA 0.934 55.441 54.840 -0.554 0.000 0.775 318 L CB -0.137 41.620 42.059 -0.502 0.000 0.913 318 L HN 0.095 nan 8.230 nan 0.000 0.440 319 K N -0.059 120.205 120.400 -0.225 0.000 2.551 319 K HA 0.130 4.453 4.320 0.004 0.000 0.204 319 K C 0.476 177.046 176.600 -0.051 0.000 1.033 319 K CA 0.028 56.252 56.287 -0.106 0.000 1.187 319 K CB 0.335 32.794 32.500 -0.069 0.000 0.900 319 K HN 0.009 nan 8.250 nan 0.000 0.499 320 S N 0.999 116.657 115.700 -0.071 0.000 2.545 320 S HA 0.144 4.617 4.470 0.004 0.000 0.275 320 S C 1.227 175.841 174.600 0.023 0.000 1.299 320 S CA -0.263 57.945 58.200 0.014 0.000 1.048 320 S CB 0.805 64.014 63.200 0.016 0.000 0.938 320 S HN 0.467 nan 8.310 nan 0.000 0.496 321 T N 3.647 118.229 114.554 0.047 0.000 3.156 321 T HA 0.307 4.659 4.350 0.004 0.000 0.236 321 T C 0.684 175.409 174.700 0.042 0.000 0.978 321 T CA -0.190 61.932 62.100 0.037 0.000 1.240 321 T CB -0.722 68.168 68.868 0.036 0.000 0.951 321 T HN 0.477 nan 8.240 nan 0.000 0.420 322 L N 2.706 123.958 121.223 0.048 0.000 2.483 322 L HA 0.318 4.661 4.340 0.004 0.000 0.275 322 L C 0.490 177.392 176.870 0.053 0.000 1.220 322 L CA -0.533 54.334 54.840 0.044 0.000 0.833 322 L CB -0.003 42.079 42.059 0.039 0.000 1.102 322 L HN 0.369 nan 8.230 nan 0.000 0.490 323 E N -0.073 120.154 120.200 0.045 0.000 2.376 323 E HA 0.133 4.485 4.350 0.004 0.000 0.254 323 E C 0.640 177.272 176.600 0.054 0.000 1.213 323 E CA 0.177 56.606 56.400 0.048 0.000 0.945 323 E CB 0.444 30.167 29.700 0.039 0.000 1.057 323 E HN 0.751 nan 8.360 nan 0.000 0.479 324 T N -3.042 111.545 114.554 0.055 0.000 3.046 324 T HA 0.297 4.650 4.350 0.004 0.000 0.242 324 T C 1.442 176.169 174.700 0.046 0.000 1.018 324 T CA 0.321 62.454 62.100 0.056 0.000 1.131 324 T CB 0.187 69.094 68.868 0.064 0.000 0.904 324 T HN 0.766 nan 8.240 nan 0.000 0.459 325 G N 0.486 109.312 108.800 0.042 0.000 2.307 325 G HA2 -0.198 3.764 3.960 0.004 0.000 0.210 325 G HA3 -0.198 3.764 3.960 0.004 0.000 0.210 325 G C 0.286 175.209 174.900 0.039 0.000 1.005 325 G CA -0.279 44.844 45.100 0.039 0.000 0.634 325 G HN 0.760 nan 8.290 nan 0.000 0.496 326 C N 2.367 121.691 119.300 0.041 0.000 2.604 326 C HA 0.770 5.232 4.460 0.004 0.000 0.396 326 C C 1.212 176.225 174.990 0.038 0.000 1.282 326 C CA 0.652 59.692 59.018 0.038 0.000 2.292 326 C CB 0.615 28.376 27.740 0.034 0.000 2.633 326 C HN 0.930 nan 8.230 nan 0.000 0.620 327 T N -0.815 113.764 114.554 0.041 0.000 2.807 327 T HA 0.390 4.742 4.350 0.004 0.000 0.277 327 T C 0.513 175.219 174.700 0.011 0.000 1.006 327 T CA -0.457 61.671 62.100 0.046 0.000 1.006 327 T CB 0.911 69.832 68.868 0.087 0.000 1.274 327 T HN 0.516 nan 8.240 nan 0.000 0.569 328 E N -0.431 119.752 120.200 -0.028 0.000 2.333 328 E HA -0.003 4.350 4.350 0.004 0.000 0.198 328 E C 1.215 177.644 176.600 -0.285 0.000 1.007 328 E CA 1.324 57.618 56.400 -0.176 0.000 0.845 328 E CB -0.320 29.215 29.700 -0.275 0.000 0.766 328 E HN 0.769 nan 8.360 nan 0.000 0.507 329 H N -1.572 117.500 119.070 0.004 0.000 2.740 329 H HA 0.440 4.998 4.556 0.004 0.000 0.265 329 H C -0.177 175.152 175.328 0.002 0.000 0.978 329 H CA -0.046 56.004 56.048 0.003 0.000 1.198 329 H CB 1.268 31.032 29.762 0.003 0.000 1.467 329 H HN -0.019 nan 8.280 nan 0.000 0.511 330 I N 0.438 121.064 120.570 0.094 0.000 2.680 330 I HA 0.208 4.381 4.170 0.004 0.000 0.291 330 I C -1.354 174.784 176.117 0.035 0.000 1.244 330 I CA -0.928 60.407 61.300 0.059 0.000 1.042 330 I CB 1.400 39.437 38.000 0.062 0.000 1.277 330 I HN 0.104 nan 8.210 nan 0.000 0.423 331 C N 7.995 127.308 119.300 0.022 0.000 2.307 331 C HA 0.517 4.980 4.460 0.004 0.000 0.340 331 C C 0.876 175.882 174.990 0.026 0.000 1.275 331 C CA -0.531 58.498 59.018 0.018 0.000 1.811 331 C CB 0.488 28.230 27.740 0.003 0.000 2.372 331 C HN 0.805 nan 8.230 nan 0.000 0.531 332 M N 5.008 124.628 119.600 0.034 0.000 2.560 332 M HA 0.191 4.673 4.480 0.004 0.000 0.297 332 M C 1.713 178.046 176.300 0.054 0.000 1.201 332 M CA 0.106 55.431 55.300 0.041 0.000 0.973 332 M CB -0.304 32.320 32.600 0.040 0.000 1.401 332 M HN 0.999 nan 8.290 nan 0.000 0.497 333 G N 1.138 109.970 108.800 0.054 0.000 2.535 333 G HA2 -0.144 3.818 3.960 0.004 0.000 0.218 333 G HA3 -0.144 3.818 3.960 0.004 0.000 0.218 333 G C 1.305 176.275 174.900 0.117 0.000 1.122 333 G CA 1.184 46.329 45.100 0.076 0.000 0.769 333 G HN 0.574 nan 8.290 nan 0.000 0.549 334 S N -0.400 115.362 115.700 0.103 0.000 2.593 334 S HA 0.372 4.845 4.470 0.004 0.000 0.236 334 S C 0.500 175.172 174.600 0.120 0.000 0.991 334 S CA -0.639 57.638 58.200 0.130 0.000 0.963 334 S CB 0.190 63.446 63.200 0.092 0.000 0.865 334 S HN -0.029 nan 8.310 nan 0.000 0.488 335 I N 2.790 123.419 120.570 0.099 0.000 2.471 335 I HA 0.184 4.357 4.170 0.004 0.000 0.286 335 I C 1.502 177.686 176.117 0.112 0.000 1.079 335 I CA -0.011 61.339 61.300 0.083 0.000 1.398 335 I CB 0.525 38.557 38.000 0.054 0.000 1.403 335 I HN 0.365 nan 8.210 nan 0.000 0.530 336 M N 7.128 126.798 119.600 0.118 0.000 2.067 336 M HA -0.081 4.402 4.480 0.004 0.000 0.260 336 M C 0.453 176.762 176.300 0.015 0.000 1.069 336 M CA 2.135 57.527 55.300 0.155 0.000 1.117 336 M CB 0.105 32.781 32.600 0.126 0.000 1.334 336 M HN 0.481 nan 8.290 nan 0.000 0.407 337 L N 1.776 122.974 121.223 -0.042 0.000 2.506 337 L HA 0.377 4.720 4.340 0.004 0.000 0.247 337 L C -1.860 174.993 176.870 -0.028 0.000 1.141 337 L CA -1.823 52.953 54.840 -0.107 0.000 0.973 337 L CB -0.041 41.923 42.059 -0.158 0.000 1.319 337 L HN 0.253 nan 8.230 nan 0.000 0.455 349 R N 1.163 121.664 120.500 0.002 0.000 2.490 349 R HA 0.519 4.861 4.340 0.004 0.000 0.280 349 R C 0.409 176.724 176.300 0.024 0.000 1.077 349 R CA 0.370 56.478 56.100 0.013 0.000 1.065 349 R CB 1.147 31.455 30.300 0.013 0.000 1.003 349 R HN 0.461 nan 8.270 nan 0.000 0.470 350 T N 2.234 116.805 114.554 0.029 0.000 2.828 350 T HA 0.080 4.432 4.350 0.004 0.000 0.290 350 T C 1.315 176.045 174.700 0.051 0.000 1.019 350 T CA -0.645 61.476 62.100 0.035 0.000 1.031 350 T CB 0.951 69.837 68.868 0.030 0.000 1.001 350 T HN 0.443 nan 8.240 nan 0.000 0.531 351 K N 0.776 121.207 120.400 0.053 0.000 2.063 351 K HA -0.204 4.118 4.320 0.004 0.000 0.208 351 K C 1.975 178.623 176.600 0.080 0.000 1.048 351 K CA 1.856 58.185 56.287 0.070 0.000 0.928 351 K CB -0.251 32.278 32.500 0.048 0.000 0.713 351 K HN 0.699 nan 8.250 nan 0.000 0.442 352 D N 1.473 121.907 120.400 0.057 0.000 2.106 352 D HA -0.222 4.421 4.640 0.004 0.000 0.191 352 D C 2.052 178.396 176.300 0.073 0.000 0.997 352 D CA 1.905 55.938 54.000 0.056 0.000 0.834 352 D CB 0.067 40.889 40.800 0.037 0.000 0.956 352 D HN 0.345 nan 8.370 nan 0.000 0.448 353 Q N -0.706 119.132 119.800 0.064 0.000 2.245 353 Q HA -0.055 4.287 4.340 0.004 0.000 0.201 353 Q C 2.230 178.276 176.000 0.077 0.000 0.955 353 Q CA 0.402 56.242 55.803 0.062 0.000 0.870 353 Q CB -0.215 28.549 28.738 0.044 0.000 0.945 353 Q HN 0.325 nan 8.270 nan 0.000 0.461 354 L N 0.460 121.742 121.223 0.097 0.000 2.044 354 L HA -0.035 4.308 4.340 0.004 0.000 0.205 354 L C 2.131 179.071 176.870 0.117 0.000 1.075 354 L CA 1.493 56.403 54.840 0.116 0.000 0.747 354 L CB -0.711 41.432 42.059 0.141 0.000 0.903 354 L HN 0.130 nan 8.230 nan 0.000 0.435 355 F N 1.445 121.405 119.950 0.016 0.000 2.134 355 F HA -0.099 4.431 4.527 0.004 0.000 0.299 355 F C -0.524 175.276 175.800 0.000 0.000 1.097 355 F CA 1.525 59.514 58.000 -0.018 0.000 1.264 355 F CB -1.441 37.537 39.000 -0.036 0.000 1.001 355 F HN 0.180 nan 8.300 nan 0.000 0.479 356 P HA -0.200 nan 4.420 nan 0.000 0.215 356 P C 2.044 179.304 177.300 -0.066 0.000 1.153 356 P CA 1.758 64.851 63.100 -0.012 0.000 0.853 356 P CB -0.244 31.490 31.700 0.056 0.000 0.788 357 L N -0.951 120.259 121.223 -0.022 0.000 2.141 357 L HA -0.112 4.230 4.340 0.004 0.000 0.209 357 L C 2.726 179.610 176.870 0.023 0.000 1.094 357 L CA 1.441 56.293 54.840 0.020 0.000 0.763 357 L CB -1.133 40.954 42.059 0.046 0.000 0.908 357 L HN -0.057 nan 8.230 nan 0.000 0.437 358 A N 0.303 123.060 122.820 -0.105 0.000 1.854 358 A HA -0.228 4.094 4.320 0.004 0.000 0.214 358 A C 2.395 179.842 177.584 -0.229 0.000 1.192 358 A CA 1.784 53.720 52.037 -0.169 0.000 0.611 358 A CB -0.444 18.227 19.000 -0.548 0.000 0.832 358 A HN 0.294 nan 8.150 nan 0.000 0.442 359 K N 0.048 120.135 120.400 -0.522 0.000 2.074 359 K HA -0.258 4.065 4.320 0.004 0.000 0.209 359 K C 2.104 178.656 176.600 -0.081 0.000 1.048 359 K CA 1.961 58.016 56.287 -0.387 0.000 0.926 359 K CB -0.211 32.017 32.500 -0.454 0.000 0.713 359 K HN 0.672 nan 8.250 nan 0.000 0.444 360 E N -0.227 119.959 120.200 -0.022 0.000 2.031 360 E HA -0.237 4.115 4.350 0.004 0.000 0.193 360 E C 1.970 178.646 176.600 0.128 0.000 0.994 360 E CA 1.255 57.695 56.400 0.067 0.000 0.800 360 E CB -0.367 29.373 29.700 0.066 0.000 0.752 360 E HN 0.369 nan 8.360 nan 0.000 0.447 361 F N 1.542 121.511 119.950 0.032 0.000 2.091 361 F HA -0.186 4.344 4.527 0.004 0.000 0.299 361 F C 1.948 177.809 175.800 0.102 0.000 1.103 361 F CA 1.629 59.677 58.000 0.080 0.000 1.228 361 F CB -0.214 38.843 39.000 0.094 0.000 0.984 361 F HN 0.039 nan 8.300 nan 0.000 0.477 362 L N -0.420 120.764 121.223 -0.066 0.000 2.156 362 L HA -0.144 4.199 4.340 0.004 0.000 0.208 362 L C 2.104 179.010 176.870 0.060 0.000 1.095 362 L CA 0.903 55.719 54.840 -0.040 0.000 0.770 362 L CB -0.797 41.336 42.059 0.122 0.000 0.914 362 L HN 0.043 nan 8.230 nan 0.000 0.439 363 D N 0.126 120.593 120.400 0.111 0.000 2.092 363 D HA -0.214 4.428 4.640 0.004 0.000 0.193 363 D C 2.229 178.583 176.300 0.090 0.000 0.994 363 D CA 1.219 55.343 54.000 0.208 0.000 0.828 363 D CB -0.226 40.775 40.800 0.335 0.000 0.963 363 D HN 0.322 nan 8.370 nan 0.000 0.450 364 Q N -0.685 119.103 119.800 -0.019 0.000 2.045 364 Q HA -0.235 4.108 4.340 0.004 0.000 0.206 364 Q C 2.188 178.006 176.000 -0.304 0.000 0.991 364 Q CA 1.631 57.380 55.803 -0.091 0.000 0.851 364 Q CB -0.367 28.353 28.738 -0.030 0.000 0.911 364 Q HN 0.409 nan 8.270 nan 0.000 0.418 365 Y N -0.052 119.814 120.300 -0.722 0.000 2.097 365 Y HA -0.325 4.227 4.550 0.004 0.000 0.282 365 Y C 1.862 177.302 175.900 -0.767 0.000 1.152 365 Y CA 1.818 59.221 58.100 -1.162 0.000 1.136 365 Y CB -0.569 37.098 38.460 -1.322 0.000 0.975 365 Y HN 0.123 nan 8.280 nan 0.000 0.498 366 Y N -0.108 119.803 120.300 -0.647 0.000 2.274 366 Y HA -0.236 4.317 4.550 0.004 0.000 0.290 366 Y C 2.821 178.476 175.900 -0.409 0.000 1.145 366 Y CA 1.682 59.394 58.100 -0.647 0.000 1.203 366 Y CB -0.607 37.317 38.460 -0.894 0.000 0.984 366 Y HN 0.121 nan 8.280 nan 0.000 0.533 367 S N -0.456 115.182 115.700 -0.103 0.000 2.359 367 S HA -0.267 4.205 4.470 0.004 0.000 0.224 367 S C 2.312 176.812 174.600 -0.167 0.000 1.035 367 S CA 1.703 59.862 58.200 -0.067 0.000 1.018 367 S CB -0.716 62.445 63.200 -0.066 0.000 0.876 367 S HN 0.668 nan 8.310 nan 0.000 0.448 368 S N 2.372 117.907 115.700 -0.274 0.000 2.399 368 S HA -0.065 4.407 4.470 0.004 0.000 0.231 368 S C 1.721 176.171 174.600 -0.250 0.000 1.022 368 S CA 1.171 59.251 58.200 -0.200 0.000 0.983 368 S CB -0.870 62.263 63.200 -0.112 0.000 0.803 368 S HN 0.723 nan 8.310 nan 0.000 0.480 369 I N -1.903 118.391 120.570 -0.460 0.000 3.749 369 I HA 0.335 4.508 4.170 0.004 0.000 0.314 369 I C 0.000 175.997 176.117 -0.200 0.000 1.267 369 I CA -0.276 60.807 61.300 -0.361 0.000 1.169 369 I CB -0.675 36.997 38.000 -0.547 0.000 1.009 369 I HN 0.057 nan 8.210 nan 0.000 0.444 370 K N 1.617 121.930 120.400 -0.144 0.000 3.096 370 K HA -0.143 4.180 4.320 0.004 0.000 0.266 370 K C -0.086 176.506 176.600 -0.014 0.000 1.043 370 K CA 0.294 56.547 56.287 -0.057 0.000 0.758 370 K CB -1.063 31.411 32.500 -0.043 0.000 1.260 370 K HN 0.459 nan 8.250 nan 0.000 0.481 371 R N 0.076 120.580 120.500 0.006 0.000 2.616 371 R HA 0.160 4.502 4.340 0.004 0.000 0.427 371 R C -0.351 176.014 176.300 0.108 0.000 1.030 371 R CA -0.409 55.740 56.100 0.082 0.000 1.133 371 R CB -0.064 30.328 30.300 0.154 0.000 1.444 371 R HN 0.212 nan 8.270 nan 0.000 0.578 372 F N 1.224 121.151 119.950 -0.039 0.000 2.541 372 F HA 0.291 4.821 4.527 0.005 0.000 0.378 372 F C 1.396 177.269 175.800 0.121 0.000 1.068 372 F CA 1.625 59.610 58.000 -0.024 0.000 1.199 372 F CB 0.704 39.685 39.000 -0.033 0.000 1.091 372 F HN 0.531 nan 8.300 nan 0.000 0.555 373 G N 3.206 111.966 108.800 -0.067 0.000 2.159 373 G HA2 -0.289 3.674 3.960 0.004 0.000 0.256 373 G HA3 -0.289 3.674 3.960 0.004 0.000 0.256 373 G C 0.253 175.111 174.900 -0.070 0.000 0.977 373 G CA 0.244 45.256 45.100 -0.147 0.000 0.652 373 G HN 1.118 nan 8.290 nan 0.000 0.531 374 S N -0.558 115.127 115.700 -0.025 0.000 2.596 374 S HA 0.469 4.942 4.470 0.004 0.000 0.260 374 S C 1.400 175.947 174.600 -0.089 0.000 1.336 374 S CA 0.532 58.713 58.200 -0.031 0.000 0.993 374 S CB 1.707 64.913 63.200 0.011 0.000 0.923 374 S HN 0.390 nan 8.310 nan 0.000 0.567 375 K N 0.573 120.935 120.400 -0.062 0.000 2.057 375 K HA -0.133 4.189 4.320 0.004 0.000 0.207 375 K C 2.260 178.809 176.600 -0.086 0.000 1.049 375 K CA 1.308 57.550 56.287 -0.074 0.000 0.931 375 K CB -0.868 31.608 32.500 -0.041 0.000 0.714 375 K HN 0.784 nan 8.250 nan 0.000 0.440 376 A N 0.345 123.136 122.820 -0.048 0.000 2.019 376 A HA -0.216 4.106 4.320 0.004 0.000 0.219 376 A C 1.963 179.425 177.584 -0.202 0.000 1.164 376 A CA 1.593 53.618 52.037 -0.021 0.000 0.644 376 A CB -0.760 18.309 19.000 0.115 0.000 0.805 376 A HN 0.578 nan 8.150 nan 0.000 0.449 377 H N -1.346 117.373 119.070 -0.586 0.000 2.307 377 H HA -0.063 4.495 4.556 0.004 0.000 0.303 377 H C 2.023 176.995 175.328 -0.593 0.000 1.073 377 H CA 1.302 56.689 56.048 -1.102 0.000 1.338 377 H CB -0.050 29.137 29.762 -0.958 0.000 1.389 377 H HN 0.321 nan 8.280 nan 0.000 0.503 378 M N 0.929 120.267 119.600 -0.436 0.000 2.117 378 M HA -0.146 4.337 4.480 0.004 0.000 0.262 378 M C 1.628 177.798 176.300 -0.217 0.000 1.065 378 M CA 1.130 56.205 55.300 -0.376 0.000 1.114 378 M CB -0.793 31.640 32.600 -0.277 0.000 1.361 378 M HN 0.314 nan 8.290 nan 0.000 0.408 379 D N -0.116 120.192 120.400 -0.153 0.000 2.149 379 D HA -0.162 4.480 4.640 0.004 0.000 0.198 379 D C 2.107 178.376 176.300 -0.051 0.000 0.990 379 D CA 1.131 55.083 54.000 -0.080 0.000 0.839 379 D CB -0.287 40.485 40.800 -0.046 0.000 0.948 379 D HN 0.141 nan 8.370 nan 0.000 0.460 380 R N 0.718 121.183 120.500 -0.059 0.000 2.066 380 R HA 0.010 4.353 4.340 0.004 0.000 0.232 380 R C 2.304 178.606 176.300 0.003 0.000 1.131 380 R CA 0.871 56.981 56.100 0.017 0.000 0.955 380 R CB -0.895 29.470 30.300 0.108 0.000 0.851 380 R HN 0.182 nan 8.270 nan 0.000 0.432 381 L N 0.333 121.523 121.223 -0.055 0.000 1.990 381 L HA -0.229 4.113 4.340 0.004 0.000 0.213 381 L C 2.600 179.517 176.870 0.079 0.000 1.072 381 L CA 2.128 56.963 54.840 -0.007 0.000 0.755 381 L CB -0.571 41.434 42.059 -0.089 0.000 0.889 381 L HN 0.401 nan 8.230 nan 0.000 0.432 382 E N -0.183 120.017 120.200 -0.001 0.000 2.051 382 E HA -0.281 4.072 4.350 0.004 0.000 0.192 382 E C 2.117 178.720 176.600 0.005 0.000 0.991 382 E CA 1.334 57.727 56.400 -0.011 0.000 0.799 382 E CB 0.033 29.704 29.700 -0.048 0.000 0.748 382 E HN 0.439 nan 8.360 nan 0.000 0.449 383 E N 0.122 120.329 120.200 0.011 0.000 2.058 383 E HA -0.193 4.159 4.350 0.004 0.000 0.194 383 E C 2.096 178.721 176.600 0.042 0.000 0.997 383 E CA 1.491 57.907 56.400 0.026 0.000 0.801 383 E CB 0.118 29.839 29.700 0.036 0.000 0.746 383 E HN 0.109 nan 8.360 nan 0.000 0.450 384 V N 1.826 121.763 119.914 0.038 0.000 2.343 384 V HA -0.292 3.831 4.120 0.004 0.000 0.247 384 V C 2.402 178.546 176.094 0.083 0.000 1.051 384 V CA 2.048 64.337 62.300 -0.019 0.000 1.036 384 V CB -1.004 30.680 31.823 -0.233 0.000 0.654 384 V HN 0.446 nan 8.190 nan 0.000 0.451 385 N N 0.258 119.090 118.700 0.220 0.000 2.036 385 N HA -0.315 4.428 4.740 0.004 0.000 0.199 385 N C 1.930 177.417 175.510 -0.039 0.000 1.036 385 N CA 2.162 55.229 53.050 0.029 0.000 0.870 385 N CB -0.080 38.289 38.487 -0.196 0.000 1.055 385 N HN 0.503 nan 8.380 nan 0.000 0.436 386 K N 0.468 120.855 120.400 -0.021 0.000 2.057 386 K HA -0.144 4.179 4.320 0.004 0.000 0.206 386 K C 2.055 178.664 176.600 0.014 0.000 1.050 386 K CA 1.060 57.335 56.287 -0.020 0.000 0.935 386 K CB -0.146 32.347 32.500 -0.012 0.000 0.715 386 K HN 0.332 nan 8.250 nan 0.000 0.439 387 E N 1.121 121.349 120.200 0.047 0.000 2.077 387 E HA -0.181 4.172 4.350 0.004 0.000 0.193 387 E C 1.945 178.601 176.600 0.094 0.000 0.989 387 E CA 0.965 57.412 56.400 0.079 0.000 0.800 387 E CB 0.028 29.801 29.700 0.121 0.000 0.746 387 E HN 0.221 nan 8.360 nan 0.000 0.452 388 I N 1.550 122.184 120.570 0.106 0.000 2.113 388 I HA -0.307 3.866 4.170 0.004 0.000 0.238 388 I C 2.701 178.854 176.117 0.059 0.000 1.070 388 I CA 1.773 63.142 61.300 0.116 0.000 1.332 388 I CB -0.613 37.480 38.000 0.156 0.000 1.044 388 I HN 0.281 nan 8.210 nan 0.000 0.402 389 E N 0.674 120.883 120.200 0.016 0.000 2.118 389 E HA -0.279 4.073 4.350 0.004 0.000 0.195 389 E C 2.127 178.729 176.600 0.003 0.000 0.992 389 E CA 1.943 58.336 56.400 -0.011 0.000 0.804 389 E CB -0.285 29.383 29.700 -0.054 0.000 0.741 389 E HN 0.450 nan 8.360 nan 0.000 0.458 390 S N 0.167 115.874 115.700 0.012 0.000 2.421 390 S HA -0.054 4.418 4.470 0.004 0.000 0.224 390 S C 2.111 176.725 174.600 0.023 0.000 1.035 390 S CA 1.266 59.474 58.200 0.014 0.000 0.953 390 S CB -0.059 63.148 63.200 0.012 0.000 0.810 390 S HN 0.512 nan 8.310 nan 0.000 0.497 391 T N -3.384 111.192 114.554 0.037 0.000 2.985 391 T HA 0.351 4.704 4.350 0.004 0.000 0.254 391 T C 0.852 175.578 174.700 0.043 0.000 1.021 391 T CA 0.899 63.022 62.100 0.038 0.000 0.957 391 T CB 0.065 68.959 68.868 0.044 0.000 1.047 391 T HN 0.427 nan 8.240 nan 0.000 0.511 392 S N -0.560 115.174 115.700 0.056 0.000 2.765 392 S HA -0.146 4.326 4.470 0.004 0.000 0.266 392 S C 0.211 174.860 174.600 0.081 0.000 1.302 392 S CA 1.371 59.606 58.200 0.059 0.000 1.274 392 S CB -1.720 61.502 63.200 0.038 0.000 1.559 392 S HN 1.050 nan 8.310 nan 0.000 0.658 393 T N -1.059 113.558 114.554 0.105 0.000 2.598 393 T HA 0.738 5.091 4.350 0.004 0.000 0.289 393 T C -1.939 172.915 174.700 0.257 0.000 1.056 393 T CA 0.171 62.349 62.100 0.129 0.000 1.088 393 T CB 1.500 70.377 68.868 0.015 0.000 1.519 393 T HN 0.978 nan 8.240 nan 0.000 0.488 394 Y N -0.598 119.706 120.300 0.005 0.000 2.677 394 Y HA 0.753 5.306 4.550 0.004 0.000 0.334 394 Y C -1.568 174.341 175.900 0.015 0.000 1.196 394 Y CA -1.288 56.826 58.100 0.023 0.000 1.059 394 Y CB 0.898 39.388 38.460 0.050 0.000 1.315 394 Y HN 0.372 nan 8.280 nan 0.000 0.455 395 Q N 2.641 122.479 119.800 0.063 0.000 2.256 395 Q HA 0.490 4.833 4.340 0.004 0.000 0.257 395 Q C -0.886 175.156 176.000 0.069 0.000 0.936 395 Q CA -0.769 55.024 55.803 -0.016 0.000 0.903 395 Q CB 2.697 31.456 28.738 0.035 0.000 1.263 395 Q HN 0.796 nan 8.270 nan 0.000 0.440 396 L N 2.307 123.533 121.223 0.005 0.000 2.371 396 L HA 0.237 4.580 4.340 0.004 0.000 0.272 396 L C 0.733 177.634 176.870 0.051 0.000 1.124 396 L CA -0.672 54.214 54.840 0.076 0.000 0.816 396 L CB 0.393 42.476 42.059 0.041 0.000 1.129 396 L HN 0.211 nan 8.230 nan 0.000 0.448 397 K N 1.682 122.108 120.400 0.043 0.000 2.380 397 K HA -0.007 4.316 4.320 0.004 0.000 0.267 397 K C 0.538 177.121 176.600 -0.028 0.000 0.990 397 K CA -0.196 56.093 56.287 0.004 0.000 0.946 397 K CB 0.502 32.993 32.500 -0.015 0.000 0.937 397 K HN 0.463 nan 8.250 nan 0.000 0.491 398 D N 0.851 121.238 120.400 -0.023 0.000 2.133 398 D HA -0.194 4.449 4.640 0.004 0.000 0.192 398 D C 1.668 177.948 176.300 -0.034 0.000 1.001 398 D CA 2.456 56.436 54.000 -0.033 0.000 0.844 398 D CB -0.417 40.371 40.800 -0.020 0.000 0.944 398 D HN 0.759 nan 8.370 nan 0.000 0.447 399 T N -1.481 113.053 114.554 -0.034 0.000 2.867 399 T HA -0.098 4.255 4.350 0.004 0.000 0.268 399 T C 1.778 176.444 174.700 -0.057 0.000 1.057 399 T CA 1.087 63.184 62.100 -0.005 0.000 1.136 399 T CB -0.284 68.605 68.868 0.034 0.000 0.874 399 T HN 0.224 nan 8.240 nan 0.000 0.466 400 E N 0.576 120.641 120.200 -0.224 0.000 2.107 400 E HA 0.057 4.410 4.350 0.004 0.000 0.191 400 E C 2.018 178.694 176.600 0.126 0.000 0.982 400 E CA 0.635 56.905 56.400 -0.216 0.000 0.809 400 E CB -0.217 29.385 29.700 -0.164 0.000 0.756 400 E HN 0.288 nan 8.360 nan 0.000 0.459 401 L N 0.928 122.156 121.223 0.008 0.000 2.027 401 L HA -0.137 4.206 4.340 0.004 0.000 0.206 401 L C 2.014 178.868 176.870 -0.028 0.000 1.074 401 L CA 1.445 56.240 54.840 -0.074 0.000 0.745 401 L CB -0.159 41.804 42.059 -0.159 0.000 0.898 401 L HN 0.101 nan 8.230 nan 0.000 0.433 402 I N -1.775 118.809 120.570 0.023 0.000 2.179 402 I HA -0.357 3.816 4.170 0.004 0.000 0.242 402 I C 2.367 178.585 176.117 0.168 0.000 1.088 402 I CA 1.791 63.120 61.300 0.050 0.000 1.357 402 I CB -0.494 37.533 38.000 0.045 0.000 1.051 402 I HN 0.338 nan 8.210 nan 0.000 0.409 403 Y N 1.539 121.930 120.300 0.152 0.000 2.145 403 Y HA -0.209 4.343 4.550 0.004 0.000 0.286 403 Y C 2.385 178.485 175.900 0.335 0.000 1.145 403 Y CA 1.755 60.026 58.100 0.285 0.000 1.148 403 Y CB -0.786 37.861 38.460 0.312 0.000 0.981 403 Y HN 0.093 nan 8.280 nan 0.000 0.507 404 G N -0.219 108.805 108.800 0.373 0.000 2.418 404 G HA2 -0.245 3.718 3.960 0.004 0.000 0.217 404 G HA3 -0.245 3.718 3.960 0.004 0.000 0.217 404 G C 1.782 176.671 174.900 -0.018 0.000 1.158 404 G CA 0.900 46.122 45.100 0.203 0.000 0.771 404 G HN 0.614 nan 8.290 nan 0.000 0.545 405 A N 0.634 123.429 122.820 -0.040 0.000 1.930 405 A HA 0.053 4.376 4.320 0.004 0.000 0.217 405 A C 2.292 179.920 177.584 0.072 0.000 1.175 405 A CA 1.850 53.849 52.037 -0.064 0.000 0.627 405 A CB -0.292 18.675 19.000 -0.055 0.000 0.815 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.377 119.108 120.400 0.141 0.000 2.057 406 K HA -0.139 4.184 4.320 0.004 0.000 0.206 406 K C 1.956 178.627 176.600 0.118 0.000 1.050 406 K CA 1.645 58.092 56.287 0.266 0.000 0.935 406 K CB -0.272 32.414 32.500 0.310 0.000 0.715 406 K HN 0.631 nan 8.250 nan 0.000 0.439 407 H N 0.060 119.057 119.070 -0.122 0.000 2.363 407 H HA 0.018 4.577 4.556 0.004 0.000 0.301 407 H C 1.933 177.138 175.328 -0.206 0.000 1.074 407 H CA 1.332 57.206 56.048 -0.291 0.000 1.354 407 H CB -0.184 29.314 29.762 -0.441 0.000 1.397 407 H HN 0.241 nan 8.280 nan 0.000 0.516 408 A N 0.577 123.317 122.820 -0.133 0.000 1.917 408 A HA -0.240 4.083 4.320 0.004 0.000 0.219 408 A C 2.097 179.667 177.584 -0.025 0.000 1.182 408 A CA 1.769 53.616 52.037 -0.317 0.000 0.633 408 A CB -1.036 17.418 19.000 -0.911 0.000 0.819 408 A HN 0.629 nan 8.150 nan 0.000 0.448 409 W N 0.624 121.897 121.300 -0.045 0.000 2.378 409 W HA -0.087 4.575 4.660 0.004 0.000 0.313 409 W C 2.378 178.852 176.519 -0.076 0.000 1.197 409 W CA 1.424 58.799 57.345 0.049 0.000 1.304 409 W CB -0.818 28.674 29.460 0.053 0.000 1.148 409 W HN 0.360 nan 8.180 nan 0.000 0.494 410 R N 0.343 120.733 120.500 -0.183 0.000 2.117 410 R HA -0.213 4.130 4.340 0.004 0.000 0.243 410 R C 1.538 177.636 176.300 -0.337 0.000 1.143 410 R CA 1.940 57.684 56.100 -0.593 0.000 0.968 410 R CB -0.596 28.941 30.300 -1.271 0.000 0.863 410 R HN 0.102 nan 8.270 nan 0.000 0.444 411 N N 0.123 118.699 118.700 -0.207 0.000 2.461 411 N HA 0.011 4.754 4.740 0.004 0.000 0.188 411 N C -0.533 174.943 175.510 -0.057 0.000 1.134 411 N CA 0.621 53.595 53.050 -0.128 0.000 0.878 411 N CB 0.564 38.992 38.487 -0.098 0.000 0.972 411 N HN 0.173 nan 8.380 nan 0.000 0.456 412 A N 0.931 123.766 122.820 0.024 0.000 2.539 412 A HA 0.197 4.519 4.320 0.004 0.000 0.306 412 A C 1.368 178.960 177.584 0.012 0.000 1.392 412 A CA -0.358 51.712 52.037 0.056 0.000 1.060 412 A CB -0.168 18.929 19.000 0.163 0.000 1.134 412 A HN 0.248 nan 8.150 nan 0.000 0.542 413 S N 2.512 118.184 115.700 -0.047 0.000 2.500 413 S HA -0.135 4.337 4.470 0.004 0.000 0.239 413 S C 1.345 175.922 174.600 -0.038 0.000 0.989 413 S CA 0.995 59.166 58.200 -0.049 0.000 0.951 413 S CB -0.199 62.938 63.200 -0.105 0.000 0.759 413 S HN 0.746 nan 8.310 nan 0.000 0.523 414 R N -0.384 120.071 120.500 -0.075 0.000 2.334 414 R HA 0.289 4.632 4.340 0.004 0.000 0.216 414 R C -0.039 176.278 176.300 0.028 0.000 0.905 414 R CA -0.065 56.003 56.100 -0.054 0.000 1.064 414 R CB 0.025 30.133 30.300 -0.321 0.000 1.046 414 R HN 0.420 nan 8.270 nan 0.000 0.508 415 C N 0.575 119.880 119.300 0.008 0.000 2.255 415 C HA 0.249 4.712 4.460 0.004 0.000 0.326 415 C C 1.863 176.811 174.990 -0.070 0.000 1.258 415 C CA -0.674 58.371 59.018 0.045 0.000 1.676 415 C CB 0.578 28.421 27.740 0.172 0.000 2.314 415 C HN 0.282 nan 8.230 nan 0.000 0.509 416 V N 5.855 125.679 119.914 -0.149 0.000 3.306 416 V HA 0.171 4.293 4.120 0.004 0.000 0.264 416 V C 1.862 177.969 176.094 0.022 0.000 1.149 416 V CA 2.229 64.341 62.300 -0.313 0.000 1.143 416 V CB -0.109 31.567 31.823 -0.246 0.000 0.767 416 V HN 1.074 nan 8.190 nan 0.000 0.476 417 G N -0.736 108.119 108.800 0.092 0.000 3.314 417 G HA2 0.028 3.991 3.960 0.004 0.000 0.238 417 G HA3 0.028 3.991 3.960 0.004 0.000 0.238 417 G C 1.264 176.216 174.900 0.086 0.000 1.184 417 G CA -0.320 44.850 45.100 0.117 0.000 0.806 417 G HN 0.440 nan 8.290 nan 0.000 0.536 418 R N -0.239 120.272 120.500 0.018 0.000 2.285 418 R HA 0.104 4.446 4.340 0.004 0.000 0.213 418 R C 2.051 177.873 176.300 -0.797 0.000 1.068 418 R CA 0.148 56.006 56.100 -0.404 0.000 1.004 418 R CB -0.191 29.997 30.300 -0.187 0.000 0.873 418 R HN 0.455 nan 8.270 nan 0.000 0.467 419 I N 1.099 121.297 120.570 -0.620 0.000 2.530 419 I HA -0.273 3.900 4.170 0.004 0.000 0.257 419 I C 1.339 177.242 176.117 -0.356 0.000 1.179 419 I CA 1.401 62.392 61.300 -0.516 0.000 1.440 419 I CB 0.164 38.102 38.000 -0.105 0.000 1.087 419 I HN 0.158 nan 8.210 nan 0.000 0.440 420 Q N 0.404 119.966 119.800 -0.396 0.000 2.365 420 Q HA -0.079 4.263 4.340 0.004 0.000 0.203 420 Q C 1.515 177.035 176.000 -0.800 0.000 0.929 420 Q CA 0.329 55.907 55.803 -0.374 0.000 0.948 420 Q CB -0.185 28.508 28.738 -0.075 0.000 1.043 420 Q HN 0.808 nan 8.270 nan 0.000 0.505 421 W N 0.849 121.447 121.300 -1.170 0.000 2.374 421 W HA -0.150 4.513 4.660 0.004 0.000 0.288 421 W C 1.306 177.508 176.519 -0.529 0.000 1.218 421 W CA 1.417 57.926 57.345 -1.393 0.000 1.245 421 W CB -1.081 27.721 29.460 -1.098 0.000 1.126 421 W HN 0.158 nan 8.180 nan 0.000 0.545 422 S N 1.006 115.849 115.700 -1.430 0.000 2.522 422 S HA 0.012 4.484 4.470 0.004 0.000 0.227 422 S C 0.502 174.821 174.600 -0.468 0.000 0.986 422 S CA 0.313 57.806 58.200 -1.179 0.000 0.929 422 S CB -0.338 62.007 63.200 -1.424 0.000 0.769 422 S HN 0.004 nan 8.310 nan 0.000 0.529 423 K N 1.726 121.950 120.400 -0.292 0.000 2.296 423 K HA 0.592 4.915 4.320 0.004 0.000 0.257 423 K C -1.217 175.461 176.600 0.130 0.000 1.088 423 K CA -0.191 56.063 56.287 -0.056 0.000 0.980 423 K CB 0.963 33.468 32.500 0.009 0.000 1.430 423 K HN 0.305 nan 8.250 nan 0.000 0.441 424 L N 1.606 122.889 121.223 0.101 0.000 2.476 424 L HA 0.365 4.708 4.340 0.004 0.000 0.269 424 L C -1.398 175.456 176.870 -0.027 0.000 0.965 424 L CA -0.607 54.320 54.840 0.146 0.000 0.845 424 L CB 2.063 44.288 42.059 0.277 0.000 1.259 424 L HN 0.339 nan 8.230 nan 0.000 0.403 425 Q N 3.116 122.849 119.800 -0.112 0.000 2.307 425 Q HA 0.506 4.848 4.340 0.004 0.000 0.259 425 Q C -1.430 174.222 176.000 -0.579 0.000 0.998 425 Q CA -0.017 55.547 55.803 -0.398 0.000 0.923 425 Q CB 1.073 29.496 28.738 -0.525 0.000 1.196 425 Q HN 0.532 nan 8.270 nan 0.000 0.416 426 V N 6.089 125.677 119.914 -0.544 0.000 2.383 426 V HA 0.402 4.525 4.120 0.004 0.000 0.275 426 V C -0.596 175.123 176.094 -0.625 0.000 1.036 426 V CA -0.500 61.529 62.300 -0.451 0.000 0.889 426 V CB 0.391 32.074 31.823 -0.233 0.000 0.985 426 V HN 0.614 nan 8.190 nan 0.000 0.459 427 F N 2.664 122.483 119.950 -0.218 0.000 2.411 427 F HA 0.395 4.924 4.527 0.004 0.000 0.352 427 F C 0.381 176.009 175.800 -0.287 0.000 1.123 427 F CA -1.039 56.827 58.000 -0.222 0.000 1.044 427 F CB 1.194 40.074 39.000 -0.199 0.000 1.135 427 F HN 0.424 nan 8.300 nan 0.000 0.461 428 D N 3.033 123.389 120.400 -0.073 0.000 2.339 428 D HA 0.412 5.055 4.640 0.004 0.000 0.241 428 D C -0.020 176.081 176.300 -0.332 0.000 1.183 428 D CA 0.029 53.911 54.000 -0.196 0.000 0.859 428 D CB 1.361 42.093 40.800 -0.114 0.000 1.067 428 D HN 0.629 nan 8.370 nan 0.000 0.484 429 A N 4.619 127.074 122.820 -0.609 0.000 2.637 429 A HA 0.171 4.494 4.320 0.004 0.000 0.293 429 A C 1.496 178.788 177.584 -0.487 0.000 1.216 429 A CA -0.409 51.029 52.037 -0.999 0.000 0.956 429 A CB 0.031 17.939 19.000 -1.821 0.000 1.174 429 A HN 0.562 nan 8.150 nan 0.000 0.525 430 R N 0.512 120.848 120.500 -0.273 0.000 2.316 430 R HA -0.073 4.269 4.340 0.004 0.000 0.202 430 R C 0.603 176.854 176.300 -0.082 0.000 1.029 430 R CA 1.201 57.211 56.100 -0.150 0.000 1.018 430 R CB 0.018 30.278 30.300 -0.066 0.000 0.888 430 R HN 0.655 nan 8.270 nan 0.000 0.471 431 D N -0.824 119.558 120.400 -0.031 0.000 2.340 431 D HA -0.054 4.589 4.640 0.004 0.000 0.220 431 D C 0.317 176.695 176.300 0.130 0.000 1.039 431 D CA -0.272 53.765 54.000 0.061 0.000 0.866 431 D CB -0.415 40.445 40.800 0.100 0.000 0.913 431 D HN 0.002 nan 8.370 nan 0.000 0.523 432 C N 1.180 120.549 119.300 0.114 0.000 2.644 432 C HA 0.493 4.955 4.460 0.004 0.000 0.417 432 C C 1.809 176.986 174.990 0.312 0.000 1.304 432 C CA 0.709 59.895 59.018 0.280 0.000 2.035 432 C CB 0.093 28.062 27.740 0.382 0.000 2.673 432 C HN 0.570 nan 8.230 nan 0.000 0.602 433 T N 0.353 115.134 114.554 0.379 0.000 2.993 433 T HA 0.260 4.613 4.350 0.004 0.000 0.260 433 T C 0.351 175.240 174.700 0.315 0.000 0.939 433 T CA 0.644 62.981 62.100 0.396 0.000 0.886 433 T CB -0.155 68.857 68.868 0.239 0.000 1.209 433 T HN 0.912 nan 8.240 nan 0.000 0.518 434 T N -1.659 113.065 114.554 0.284 0.000 2.887 434 T HA 0.809 5.161 4.350 0.004 0.000 0.292 434 T C 1.344 176.150 174.700 0.177 0.000 1.087 434 T CA -0.194 62.020 62.100 0.191 0.000 1.009 434 T CB 1.509 70.497 68.868 0.201 0.000 1.203 434 T HN 0.107 nan 8.240 nan 0.000 0.518 435 A N -0.098 122.798 122.820 0.127 0.000 1.968 435 A HA 0.034 4.356 4.320 0.004 0.000 0.217 435 A C 1.930 179.481 177.584 -0.054 0.000 1.169 435 A CA 1.498 53.585 52.037 0.084 0.000 0.638 435 A CB -1.353 17.743 19.000 0.159 0.000 0.812 435 A HN 1.004 nan 8.150 nan 0.000 0.446 436 H N -0.696 118.422 119.070 0.081 0.000 2.389 436 H HA -0.000 4.558 4.556 0.004 0.000 0.299 436 H C 2.368 177.688 175.328 -0.012 0.000 1.081 436 H CA 1.430 57.442 56.048 -0.059 0.000 1.345 436 H CB -0.155 29.680 29.762 0.121 0.000 1.393 436 H HN 0.488 nan 8.280 nan 0.000 0.520 437 G N 0.252 109.174 108.800 0.204 0.000 2.421 437 G HA2 -0.272 3.690 3.960 0.004 0.000 0.216 437 G HA3 -0.272 3.690 3.960 0.004 0.000 0.216 437 G C 1.598 176.668 174.900 0.282 0.000 1.171 437 G CA 1.075 46.310 45.100 0.224 0.000 0.775 437 G HN 0.281 nan 8.290 nan 0.000 0.543 438 M N -0.434 119.298 119.600 0.220 0.000 2.080 438 M HA 0.020 4.503 4.480 0.004 0.000 0.260 438 M C 2.333 178.723 176.300 0.150 0.000 1.068 438 M CA 1.403 56.810 55.300 0.180 0.000 1.109 438 M CB -0.522 31.941 32.600 -0.229 0.000 1.342 438 M HN 0.283 nan 8.290 nan 0.000 0.405 439 F N 1.380 121.160 119.950 -0.283 0.000 2.091 439 F HA -0.326 4.204 4.527 0.004 0.000 0.299 439 F C 2.137 177.842 175.800 -0.160 0.000 1.103 439 F CA 2.101 59.862 58.000 -0.398 0.000 1.228 439 F CB -0.251 38.134 39.000 -1.025 0.000 0.984 439 F HN 0.175 nan 8.300 nan 0.000 0.477 440 N N -0.652 117.903 118.700 -0.241 0.000 2.120 440 N HA -0.244 4.498 4.740 0.004 0.000 0.188 440 N C 1.796 177.146 175.510 -0.267 0.000 1.024 440 N CA 1.885 54.735 53.050 -0.334 0.000 0.852 440 N CB -0.651 37.716 38.487 -0.200 0.000 1.003 440 N HN 0.477 nan 8.380 nan 0.000 0.424 441 Y N 0.388 120.644 120.300 -0.074 0.000 2.128 441 Y HA -0.125 4.428 4.550 0.004 0.000 0.284 441 Y C 2.098 177.946 175.900 -0.086 0.000 1.154 441 Y CA 1.276 59.344 58.100 -0.054 0.000 1.149 441 Y CB -0.108 38.412 38.460 0.100 0.000 0.976 441 Y HN 0.129 nan 8.280 nan 0.000 0.505 442 I N -1.650 118.994 120.570 0.123 0.000 2.315 442 I HA -0.324 3.849 4.170 0.004 0.000 0.248 442 I C 2.250 178.296 176.117 -0.118 0.000 1.117 442 I CA 0.667 61.979 61.300 0.020 0.000 1.404 442 I CB -0.445 37.579 38.000 0.041 0.000 1.071 442 I HN 0.326 nan 8.210 nan 0.000 0.419 443 C N 0.855 119.977 119.300 -0.296 0.000 2.429 443 C HA -0.131 4.331 4.460 0.004 0.000 0.277 443 C C 2.626 177.515 174.990 -0.169 0.000 1.262 443 C CA 0.858 59.695 59.018 -0.301 0.000 1.733 443 C CB -1.361 26.070 27.740 -0.516 0.000 2.010 443 C HN 0.555 nan 8.230 nan 0.000 0.483 444 N N -0.053 118.531 118.700 -0.193 0.000 2.142 444 N HA -0.133 4.610 4.740 0.004 0.000 0.186 444 N C 1.440 176.853 175.510 -0.162 0.000 1.023 444 N CA 1.423 54.353 53.050 -0.200 0.000 0.852 444 N CB -0.885 37.416 38.487 -0.311 0.000 0.998 444 N HN 0.760 nan 8.380 nan 0.000 0.424 445 H N 0.467 119.376 119.070 -0.268 0.000 2.290 445 H HA -0.040 4.519 4.556 0.004 0.000 0.298 445 H C 1.825 177.176 175.328 0.037 0.000 1.087 445 H CA 1.660 57.633 56.048 -0.125 0.000 1.291 445 H CB 0.079 29.816 29.762 -0.041 0.000 1.369 445 H HN -0.100 nan 8.280 nan 0.000 0.492 446 V N 0.947 120.992 119.914 0.219 0.000 2.332 446 V HA -0.273 3.850 4.120 0.004 0.000 0.248 446 V C 2.510 178.681 176.094 0.128 0.000 1.055 446 V CA 2.307 64.696 62.300 0.149 0.000 1.038 446 V CB -0.543 31.290 31.823 0.016 0.000 0.651 446 V HN 0.429 nan 8.190 nan 0.000 0.450 447 K N -0.880 119.566 120.400 0.077 0.000 2.025 447 K HA -0.220 4.103 4.320 0.004 0.000 0.207 447 K C 2.287 178.944 176.600 0.094 0.000 1.049 447 K CA 1.820 58.141 56.287 0.057 0.000 0.933 447 K CB -0.374 32.135 32.500 0.016 0.000 0.714 447 K HN 0.529 nan 8.250 nan 0.000 0.438 448 Y N 0.672 120.982 120.300 0.018 0.000 2.181 448 Y HA -0.220 4.333 4.550 0.004 0.000 0.288 448 Y C 1.915 177.874 175.900 0.098 0.000 1.146 448 Y CA 1.789 59.927 58.100 0.062 0.000 1.164 448 Y CB -0.284 38.240 38.460 0.108 0.000 0.982 448 Y HN 0.166 nan 8.280 nan 0.000 0.515 449 A N -0.598 122.396 122.820 0.289 0.000 1.898 449 A HA -0.131 4.192 4.320 0.004 0.000 0.216 449 A C 2.196 179.841 177.584 0.102 0.000 1.181 449 A CA 2.053 54.224 52.037 0.223 0.000 0.620 449 A CB -1.293 17.905 19.000 0.330 0.000 0.819 449 A HN 0.507 nan 8.150 nan 0.000 0.442 450 T N -0.053 114.559 114.554 0.098 0.000 2.674 450 T HA -0.145 4.207 4.350 0.004 0.000 0.265 450 T C 1.109 175.809 174.700 0.001 0.000 1.039 450 T CA 1.485 63.624 62.100 0.065 0.000 1.150 450 T CB -0.436 68.469 68.868 0.063 0.000 0.864 450 T HN 0.644 nan 8.240 nan 0.000 0.427 451 N N 1.114 119.786 118.700 -0.046 0.000 2.714 451 N HA -0.222 4.521 4.740 0.004 0.000 0.252 451 N C -0.356 175.121 175.510 -0.055 0.000 1.014 451 N CA 0.758 53.754 53.050 -0.090 0.000 0.735 451 N CB -1.565 36.824 38.487 -0.163 0.000 0.924 451 N HN 0.612 nan 8.380 nan 0.000 0.540 452 K N -2.295 118.086 120.400 -0.032 0.000 3.016 452 K HA -0.236 4.087 4.320 0.004 0.000 0.262 452 K C 1.093 177.672 176.600 -0.035 0.000 1.043 452 K CA 1.065 57.334 56.287 -0.029 0.000 0.761 452 K CB -1.743 30.738 32.500 -0.032 0.000 1.230 452 K HN 0.934 nan 8.250 nan 0.000 0.485 453 G N 0.473 109.258 108.800 -0.025 0.000 2.259 453 G HA2 -0.327 3.636 3.960 0.004 0.000 0.217 453 G HA3 -0.327 3.636 3.960 0.004 0.000 0.217 453 G C -0.097 174.780 174.900 -0.038 0.000 1.001 453 G CA 0.087 45.171 45.100 -0.027 0.000 0.627 453 G HN 0.479 nan 8.290 nan 0.000 0.501 454 N N 1.399 120.063 118.700 -0.060 0.000 2.968 454 N HA 0.396 5.139 4.740 0.004 0.000 0.271 454 N C 0.155 175.616 175.510 -0.082 0.000 1.174 454 N CA -0.667 52.327 53.050 -0.094 0.000 1.096 454 N CB -0.131 38.298 38.487 -0.096 0.000 1.403 454 N HN 0.133 nan 8.380 nan 0.000 0.522 455 L N 2.428 123.624 121.223 -0.044 0.000 2.514 455 L HA 0.085 4.427 4.340 0.004 0.000 0.280 455 L C 0.676 177.638 176.870 0.154 0.000 1.223 455 L CA 0.958 55.853 54.840 0.092 0.000 0.864 455 L CB 0.263 42.474 42.059 0.254 0.000 1.118 455 L HN 0.394 nan 8.230 nan 0.000 0.494 456 R N 1.371 121.994 120.500 0.205 0.000 2.628 456 R HA 0.467 4.810 4.340 0.004 0.000 0.288 456 R C -0.602 175.892 176.300 0.322 0.000 0.980 456 R CA -0.722 55.531 56.100 0.255 0.000 0.891 456 R CB 1.733 32.053 30.300 0.034 0.000 1.188 456 R HN 0.556 nan 8.270 nan 0.000 0.450 457 S N 1.285 117.182 115.700 0.329 0.000 2.562 457 S HA 0.515 4.987 4.470 0.004 0.000 0.281 457 S C -0.301 174.370 174.600 0.119 0.000 1.333 457 S CA -0.223 58.067 58.200 0.150 0.000 1.052 457 S CB 1.246 64.496 63.200 0.083 0.000 0.884 457 S HN 0.694 nan 8.310 nan 0.000 0.506 458 A N 2.455 125.290 122.820 0.024 0.000 2.612 458 A HA 0.819 5.141 4.320 0.004 0.000 0.293 458 A C -1.313 176.246 177.584 -0.042 0.000 1.075 458 A CA -0.669 51.299 52.037 -0.115 0.000 0.680 458 A CB 1.131 20.010 19.000 -0.202 0.000 1.279 458 A HN 0.805 nan 8.150 nan 0.000 0.411 459 I N 0.193 120.738 120.570 -0.042 0.000 2.802 459 I HA 0.693 4.866 4.170 0.004 0.000 0.298 459 I C -1.109 175.100 176.117 0.153 0.000 1.176 459 I CA -0.150 61.257 61.300 0.178 0.000 1.025 459 I CB 2.462 40.537 38.000 0.125 0.000 1.243 459 I HN 0.603 nan 8.210 nan 0.000 0.424 460 T N 7.639 122.326 114.554 0.223 0.000 2.792 460 T HA 0.585 4.938 4.350 0.004 0.000 0.280 460 T C -0.457 174.062 174.700 -0.301 0.000 0.990 460 T CA -0.237 61.849 62.100 -0.023 0.000 0.960 460 T CB 1.024 69.880 68.868 -0.020 0.000 0.939 460 T HN 0.312 nan 8.240 nan 0.000 0.439 461 I N 4.011 124.304 120.570 -0.461 0.000 2.390 461 I HA 0.402 4.574 4.170 0.004 0.000 0.283 461 I C -0.574 175.243 176.117 -0.500 0.000 1.016 461 I CA -0.676 60.379 61.300 -0.408 0.000 1.151 461 I CB 0.674 38.422 38.000 -0.419 0.000 1.293 461 I HN 0.464 nan 8.210 nan 0.000 0.458 462 F N 6.495 126.361 119.950 -0.141 0.000 2.368 462 F HA 0.438 4.968 4.527 0.004 0.000 0.315 462 F C -1.869 173.799 175.800 -0.219 0.000 1.145 462 F CA -2.318 55.522 58.000 -0.267 0.000 1.095 462 F CB -0.120 38.750 39.000 -0.217 0.000 1.286 462 F HN 0.215 nan 8.300 nan 0.000 0.530 463 P HA -0.005 nan 4.420 nan 0.000 0.266 463 P C -0.986 176.268 177.300 -0.076 0.000 1.195 463 P CA -0.203 62.742 63.100 -0.259 0.000 0.768 463 P CB 0.243 31.612 31.700 -0.553 0.000 0.838 464 Q N 2.975 122.690 119.800 -0.142 0.000 2.454 464 Q HA 0.122 4.464 4.340 0.004 0.000 0.247 464 Q C 0.161 176.055 176.000 -0.176 0.000 1.028 464 Q CA -0.564 54.973 55.803 -0.443 0.000 0.910 464 Q CB 0.689 28.864 28.738 -0.938 0.000 1.276 464 Q HN 0.326 nan 8.270 nan 0.000 0.489 465 R N 0.619 121.020 120.500 -0.166 0.000 2.640 465 R HA -0.038 4.305 4.340 0.004 0.000 0.270 465 R C 0.274 176.540 176.300 -0.057 0.000 1.024 465 R CA 1.189 57.259 56.100 -0.050 0.000 1.085 465 R CB 0.480 30.743 30.300 -0.063 0.000 0.963 465 R HN 0.973 nan 8.270 nan 0.000 0.426 466 T N -0.559 114.006 114.554 0.020 0.000 3.571 466 T HA 0.011 4.364 4.350 0.004 0.000 0.217 466 T C 0.872 175.591 174.700 0.031 0.000 0.925 466 T CA 0.289 62.397 62.100 0.014 0.000 1.376 466 T CB -0.223 68.660 68.868 0.026 0.000 1.375 466 T HN 0.722 nan 8.240 nan 0.000 0.404 467 D N 0.667 121.117 120.400 0.084 0.000 2.369 467 D HA 0.317 4.959 4.640 0.004 0.000 0.211 467 D C 1.590 177.925 176.300 0.059 0.000 1.077 467 D CA 0.560 54.606 54.000 0.076 0.000 0.842 467 D CB -0.317 40.550 40.800 0.111 0.000 0.947 467 D HN 0.922 nan 8.370 nan 0.000 0.509 468 G N 0.794 109.629 108.800 0.059 0.000 2.179 468 G HA2 -0.362 3.601 3.960 0.004 0.000 0.260 468 G HA3 -0.362 3.601 3.960 0.004 0.000 0.260 468 G C 0.981 175.876 174.900 -0.008 0.000 0.977 468 G CA 0.448 45.561 45.100 0.022 0.000 0.641 468 G HN 0.453 nan 8.290 nan 0.000 0.533 469 K N -0.715 119.679 120.400 -0.011 0.000 2.358 469 K HA 0.287 4.609 4.320 0.004 0.000 0.200 469 K C 0.734 177.080 176.600 -0.422 0.000 1.030 469 K CA 0.271 56.439 56.287 -0.198 0.000 1.097 469 K CB 0.335 32.694 32.500 -0.235 0.000 0.862 469 K HN 0.539 nan 8.250 nan 0.000 0.534 470 H N -0.016 119.053 119.070 -0.002 0.000 2.549 470 H HA 0.171 4.729 4.556 0.004 0.000 0.253 470 H C -1.060 174.268 175.328 -0.000 0.000 1.170 470 H CA -0.745 55.297 56.048 -0.010 0.000 0.943 470 H CB 0.327 30.100 29.762 0.019 0.000 1.849 470 H HN -0.017 nan 8.280 nan 0.000 0.603 471 D N 0.465 120.905 120.400 0.067 0.000 2.443 471 D HA 0.001 4.644 4.640 0.004 0.000 0.239 471 D C -0.115 176.215 176.300 0.051 0.000 1.136 471 D CA 0.407 54.475 54.000 0.112 0.000 0.879 471 D CB 0.498 41.340 40.800 0.071 0.000 1.195 471 D HN 0.117 nan 8.370 nan 0.000 0.443 472 F N 2.450 122.432 119.950 0.054 0.000 2.420 472 F HA 0.353 4.882 4.527 0.004 0.000 0.352 472 F C 0.997 176.814 175.800 0.030 0.000 1.108 472 F CA -0.193 57.819 58.000 0.021 0.000 1.162 472 F CB 0.694 39.704 39.000 0.016 0.000 1.118 472 F HN -0.139 nan 8.300 nan 0.000 0.510 473 R N 2.248 122.838 120.500 0.150 0.000 2.651 473 R HA 0.522 4.865 4.340 0.004 0.000 0.278 473 R C -1.656 174.766 176.300 0.205 0.000 1.010 473 R CA -0.981 55.216 56.100 0.162 0.000 0.896 473 R CB 1.998 32.370 30.300 0.119 0.000 1.211 473 R HN 0.329 nan 8.270 nan 0.000 0.456 474 V N 2.911 122.925 119.914 0.167 0.000 2.348 474 V HA 0.127 4.249 4.120 0.004 0.000 0.270 474 V C 0.424 176.683 176.094 0.276 0.000 1.037 474 V CA -0.433 61.976 62.300 0.182 0.000 0.872 474 V CB 0.966 32.840 31.823 0.084 0.000 1.002 474 V HN 0.739 nan 8.190 nan 0.000 0.464 475 W N 2.281 123.629 121.300 0.080 0.000 2.467 475 W HA 0.004 4.667 4.660 0.004 0.000 0.275 475 W C 1.083 177.645 176.519 0.072 0.000 1.239 475 W CA -0.324 57.154 57.345 0.222 0.000 1.266 475 W CB -0.739 28.992 29.460 0.452 0.000 1.112 475 W HN 0.521 nan 8.180 nan 0.000 0.576 476 N N 0.197 118.916 118.700 0.032 0.000 2.407 476 N HA -0.017 4.726 4.740 0.004 0.000 0.250 476 N C 1.408 176.724 175.510 -0.324 0.000 1.236 476 N CA 0.947 53.675 53.050 -0.536 0.000 0.879 476 N CB 0.725 39.031 38.487 -0.303 0.000 1.088 476 N HN -0.063 nan 8.380 nan 0.000 0.450 477 S N 1.468 116.937 115.700 -0.385 0.000 2.395 477 S HA -0.048 4.425 4.470 0.004 0.000 0.225 477 S C 0.340 174.828 174.600 -0.187 0.000 1.027 477 S CA 0.666 58.753 58.200 -0.188 0.000 0.965 477 S CB 0.096 63.239 63.200 -0.094 0.000 0.812 477 S HN 0.653 nan 8.310 nan 0.000 0.482 478 Q N -0.558 119.110 119.800 -0.220 0.000 2.451 478 Q HA 0.534 4.876 4.340 0.004 0.000 0.281 478 Q C 0.341 176.185 176.000 -0.260 0.000 1.099 478 Q CA -0.557 55.112 55.803 -0.222 0.000 0.806 478 Q CB 2.008 30.657 28.738 -0.149 0.000 1.419 478 Q HN 0.155 nan 8.270 nan 0.000 0.427 479 L N 0.431 121.497 121.223 -0.262 0.000 2.093 479 L HA 0.036 4.378 4.340 0.004 0.000 0.208 479 L C 0.574 177.278 176.870 -0.276 0.000 1.085 479 L CA 1.203 55.906 54.840 -0.228 0.000 0.755 479 L CB -0.022 41.904 42.059 -0.222 0.000 0.904 479 L HN 0.466 nan 8.230 nan 0.000 0.435 480 I N -0.041 120.274 120.570 -0.426 0.000 2.389 480 I HA 0.396 4.569 4.170 0.004 0.000 0.288 480 I C -0.240 175.269 176.117 -1.013 0.000 0.999 480 I CA -0.383 60.510 61.300 -0.678 0.000 1.129 480 I CB 1.591 39.115 38.000 -0.793 0.000 1.288 480 I HN 0.093 nan 8.210 nan 0.000 0.444 481 R N 4.348 124.395 120.500 -0.755 0.000 2.664 481 R HA 0.420 4.762 4.340 0.004 0.000 0.266 481 R C -1.812 174.274 176.300 -0.358 0.000 1.046 481 R CA -0.949 54.824 56.100 -0.545 0.000 0.885 481 R CB 2.593 32.761 30.300 -0.220 0.000 1.254 481 R HN 0.429 nan 8.270 nan 0.000 0.465 482 Y N 0.476 120.811 120.300 0.058 0.000 2.310 482 Y HA 0.434 4.987 4.550 0.004 0.000 0.326 482 Y C 0.934 176.886 175.900 0.088 0.000 1.151 482 Y CA -0.614 57.564 58.100 0.130 0.000 1.195 482 Y CB 1.501 40.126 38.460 0.274 0.000 1.210 482 Y HN 0.627 nan 8.280 nan 0.000 0.483 483 A N 1.971 124.923 122.820 0.221 0.000 2.466 483 A HA 0.497 4.820 4.320 0.004 0.000 0.238 483 A C 0.525 177.988 177.584 -0.202 0.000 1.074 483 A CA 0.407 52.414 52.037 -0.050 0.000 0.774 483 A CB -0.274 18.667 19.000 -0.097 0.000 1.015 483 A HN 0.894 nan 8.150 nan 0.000 0.498 484 G N -0.358 108.231 108.800 -0.351 0.000 2.542 484 G HA2 0.591 4.554 3.960 0.004 0.000 0.311 484 G HA3 0.591 4.554 3.960 0.004 0.000 0.311 484 G C -1.408 173.242 174.900 -0.416 0.000 1.298 484 G CA -0.357 44.563 45.100 -0.300 0.000 0.973 484 G HN 0.570 nan 8.290 nan 0.000 0.487 485 Y N 0.664 120.982 120.300 0.030 0.000 2.329 485 Y HA 0.442 4.994 4.550 0.004 0.000 0.328 485 Y C 0.298 176.198 175.900 -0.000 0.000 0.992 485 Y CA -1.074 57.040 58.100 0.022 0.000 1.151 485 Y CB 2.559 41.032 38.460 0.020 0.000 1.150 485 Y HN 0.467 nan 8.280 nan 0.000 0.450 486 K N 3.180 123.657 120.400 0.129 0.000 2.297 486 K HA 0.227 4.549 4.320 0.004 0.000 0.286 486 K C -0.386 176.254 176.600 0.067 0.000 1.053 486 K CA -0.264 56.065 56.287 0.070 0.000 0.940 486 K CB 0.581 33.106 32.500 0.042 0.000 1.019 486 K HN 0.487 nan 8.250 nan 0.000 0.475 487 Q N 4.345 124.172 119.800 0.045 0.000 2.260 487 Q HA 0.194 4.537 4.340 0.004 0.000 0.238 487 Q C -1.692 174.316 176.000 0.013 0.000 0.948 487 Q CA -2.139 53.679 55.803 0.024 0.000 0.895 487 Q CB 0.623 29.369 28.738 0.013 0.000 1.218 487 Q HN 0.481 nan 8.270 nan 0.000 0.470 488 P HA -0.179 nan 4.420 nan 0.000 0.216 488 P C 0.504 177.805 177.300 0.000 0.000 1.150 488 P CA 1.500 64.600 63.100 0.000 0.000 0.843 488 P CB 0.179 31.875 31.700 -0.007 0.000 0.787 489 D N -1.883 118.517 120.400 -0.000 0.000 2.363 489 D HA 0.031 4.673 4.640 0.004 0.000 0.226 489 D C 1.453 177.755 176.300 0.003 0.000 1.020 489 D CA 0.976 54.976 54.000 -0.000 0.000 0.892 489 D CB -0.845 39.953 40.800 -0.003 0.000 0.900 489 D HN 0.273 nan 8.370 nan 0.000 0.531 490 G N -0.292 108.512 108.800 0.007 0.000 2.213 490 G HA2 -0.269 3.694 3.960 0.004 0.000 0.226 490 G HA3 -0.269 3.694 3.960 0.004 0.000 0.226 490 G C 0.477 175.384 174.900 0.010 0.000 0.992 490 G CA 0.360 45.465 45.100 0.009 0.000 0.632 490 G HN 0.843 nan 8.290 nan 0.000 0.511 491 S N -0.280 115.426 115.700 0.009 0.000 2.634 491 S HA 0.716 5.188 4.470 0.004 0.000 0.261 491 S C 0.049 174.658 174.600 0.014 0.000 1.271 491 S CA 0.754 58.960 58.200 0.009 0.000 0.985 491 S CB 1.838 65.041 63.200 0.006 0.000 0.968 491 S HN 0.678 nan 8.310 nan 0.000 0.568 492 T N 1.326 115.885 114.554 0.007 0.000 2.861 492 T HA 0.559 4.912 4.350 0.004 0.000 0.287 492 T C -1.098 173.607 174.700 0.008 0.000 1.003 492 T CA -0.535 61.571 62.100 0.010 0.000 0.977 492 T CB 1.229 70.085 68.868 -0.020 0.000 0.996 492 T HN 0.631 nan 8.240 nan 0.000 0.448 493 L N 3.053 124.313 121.223 0.062 0.000 2.313 493 L HA 0.769 5.112 4.340 0.004 0.000 0.283 493 L C 0.583 177.506 176.870 0.089 0.000 1.013 493 L CA 0.998 55.887 54.840 0.081 0.000 0.816 493 L CB 0.305 42.443 42.059 0.132 0.000 1.236 493 L HN 0.979 nan 8.230 nan 0.000 0.419 494 G N 3.883 112.658 108.800 -0.041 0.000 2.488 494 G HA2 -0.234 3.728 3.960 0.004 0.000 0.237 494 G HA3 -0.234 3.728 3.960 0.004 0.000 0.237 494 G C -0.749 173.888 174.900 -0.438 0.000 1.209 494 G CA 0.044 45.071 45.100 -0.121 0.000 0.929 494 G HN 0.841 nan 8.290 nan 0.000 0.578 495 D N 1.833 122.088 120.400 -0.240 0.000 2.380 495 D HA 0.540 5.183 4.640 0.004 0.000 0.230 495 D C -0.923 175.304 176.300 -0.122 0.000 1.154 495 D CA -1.949 51.894 54.000 -0.260 0.000 0.859 495 D CB 1.288 42.233 40.800 0.242 0.000 1.045 495 D HN 0.001 nan 8.370 nan 0.000 0.495 496 P HA -0.096 nan 4.420 nan 0.000 0.221 496 P C 0.982 178.288 177.300 0.010 0.000 1.145 496 P CA 0.783 63.850 63.100 -0.055 0.000 0.795 496 P CB 0.226 31.896 31.700 -0.050 0.000 0.775 497 A N -0.058 122.792 122.820 0.050 0.000 2.024 497 A HA -0.170 4.153 4.320 0.004 0.000 0.220 497 A C 1.756 179.400 177.584 0.099 0.000 1.164 497 A CA 1.531 53.625 52.037 0.094 0.000 0.643 497 A CB -0.928 18.159 19.000 0.146 0.000 0.806 497 A HN 0.191 nan 8.150 nan 0.000 0.451 498 N N -0.474 118.277 118.700 0.085 0.000 2.214 498 N HA 0.124 4.866 4.740 0.004 0.000 0.214 498 N C 1.186 176.727 175.510 0.051 0.000 1.132 498 N CA 0.332 53.441 53.050 0.099 0.000 0.856 498 N CB 0.573 39.131 38.487 0.120 0.000 1.020 498 N HN 0.213 nan 8.380 nan 0.000 0.509 499 V N 1.355 121.275 119.914 0.010 0.000 2.252 499 V HA -0.297 3.825 4.120 0.004 0.000 0.249 499 V C 2.648 178.721 176.094 -0.036 0.000 1.056 499 V CA 1.880 64.164 62.300 -0.026 0.000 1.022 499 V CB -0.416 31.401 31.823 -0.009 0.000 0.641 499 V HN 0.379 nan 8.190 nan 0.000 0.445 500 Q N -1.211 118.576 119.800 -0.022 0.000 2.050 500 Q HA -0.244 4.098 4.340 0.004 0.000 0.202 500 Q C 2.201 178.067 176.000 -0.224 0.000 0.980 500 Q CA 2.345 58.083 55.803 -0.109 0.000 0.840 500 Q CB -0.205 28.485 28.738 -0.081 0.000 0.898 500 Q HN 0.660 nan 8.270 nan 0.000 0.424 501 F N 0.937 120.704 119.950 -0.306 0.000 2.146 501 F HA -0.181 4.348 4.527 0.004 0.000 0.298 501 F C 2.177 177.851 175.800 -0.210 0.000 1.096 501 F CA 1.872 59.664 58.000 -0.346 0.000 1.275 501 F CB -0.535 38.359 39.000 -0.176 0.000 1.008 501 F HN 0.008 nan 8.300 nan 0.000 0.480 502 T N 0.108 114.572 114.554 -0.151 0.000 2.653 502 T HA -0.281 4.072 4.350 0.004 0.000 0.268 502 T C 1.737 176.343 174.700 -0.157 0.000 1.035 502 T CA 2.030 64.020 62.100 -0.184 0.000 1.154 502 T CB -0.459 68.318 68.868 -0.151 0.000 0.862 502 T HN 0.400 nan 8.240 nan 0.000 0.441 503 E N 0.319 120.433 120.200 -0.143 0.000 2.077 503 E HA -0.072 4.280 4.350 0.004 0.000 0.193 503 E C 2.207 178.713 176.600 -0.158 0.000 0.989 503 E CA 0.931 57.271 56.400 -0.101 0.000 0.800 503 E CB -0.285 29.357 29.700 -0.097 0.000 0.746 503 E HN 0.482 nan 8.360 nan 0.000 0.452 504 I N 0.572 120.974 120.570 -0.280 0.000 2.127 504 I HA -0.385 3.788 4.170 0.004 0.000 0.241 504 I C 2.463 178.410 176.117 -0.283 0.000 1.075 504 I CA 0.898 62.030 61.300 -0.280 0.000 1.334 504 I CB -0.425 37.361 38.000 -0.356 0.000 1.040 504 I HN 0.297 nan 8.210 nan 0.000 0.405 505 C N 0.845 119.871 119.300 -0.457 0.000 2.391 505 C HA -0.203 4.260 4.460 0.004 0.000 0.276 505 C C 2.734 177.711 174.990 -0.020 0.000 1.217 505 C CA 0.851 59.662 59.018 -0.345 0.000 1.766 505 C CB -1.028 26.387 27.740 -0.541 0.000 2.046 505 C HN 0.448 nan 8.230 nan 0.000 0.475 506 I N -0.250 120.356 120.570 0.061 0.000 2.286 506 I HA -0.222 3.951 4.170 0.004 0.000 0.245 506 I C 2.823 178.945 176.117 0.007 0.000 1.104 506 I CA 1.331 62.699 61.300 0.113 0.000 1.397 506 I CB -0.709 37.358 38.000 0.113 0.000 1.072 506 I HN 0.433 nan 8.210 nan 0.000 0.417 507 Q N 0.564 120.335 119.800 -0.048 0.000 2.135 507 Q HA -0.242 4.101 4.340 0.004 0.000 0.204 507 Q C 1.968 177.913 176.000 -0.091 0.000 0.981 507 Q CA 1.334 57.089 55.803 -0.080 0.000 0.856 507 Q CB 0.091 28.763 28.738 -0.110 0.000 0.902 507 Q HN 0.478 nan 8.270 nan 0.000 0.425 508 Q N -1.504 118.240 119.800 -0.093 0.000 2.482 508 Q HA 0.030 4.372 4.340 0.004 0.000 0.209 508 Q C 1.013 176.970 176.000 -0.072 0.000 0.961 508 Q CA 1.010 56.753 55.803 -0.099 0.000 0.945 508 Q CB 0.811 29.465 28.738 -0.140 0.000 1.012 508 Q HN 0.582 nan 8.270 nan 0.000 0.515 509 G N -0.264 108.519 108.800 -0.028 0.000 2.175 509 G HA2 -0.199 3.763 3.960 0.004 0.000 0.182 509 G HA3 -0.199 3.763 3.960 0.004 0.000 0.182 509 G C -0.551 174.382 174.900 0.055 0.000 1.003 509 G CA -0.288 44.805 45.100 -0.012 0.000 0.666 509 G HN 0.272 nan 8.290 nan 0.000 0.506 510 W N 3.202 124.434 121.300 -0.114 0.000 2.251 510 W HA 0.596 5.259 4.660 0.004 0.000 0.327 510 W C 0.144 176.635 176.519 -0.048 0.000 1.361 510 W CA -0.627 56.668 57.345 -0.085 0.000 1.234 510 W CB 0.710 30.118 29.460 -0.087 0.000 1.212 510 W HN -0.065 nan 8.180 nan 0.000 0.557 511 K N 6.373 126.494 120.400 -0.465 0.000 2.263 511 K HA 0.406 4.729 4.320 0.004 0.000 0.282 511 K C -0.139 175.842 176.600 -1.032 0.000 1.089 511 K CA -0.276 55.692 56.287 -0.533 0.000 0.907 511 K CB 0.388 32.698 32.500 -0.317 0.000 1.148 511 K HN 0.481 nan 8.250 nan 0.000 0.470 512 A N 5.094 127.378 122.820 -0.894 0.000 2.362 512 A HA 0.336 4.659 4.320 0.004 0.000 0.276 512 A C -1.256 175.995 177.584 -0.555 0.000 1.153 512 A CA -1.048 50.374 52.037 -1.024 0.000 0.813 512 A CB 0.220 19.001 19.000 -0.365 0.000 1.081 512 A HN 0.371 nan 8.150 nan 0.000 0.507 513 P HA -0.084 nan 4.420 nan 0.000 0.221 513 P C -0.067 177.102 177.300 -0.220 0.000 1.150 513 P CA 0.381 63.358 63.100 -0.204 0.000 0.800 513 P CB 0.000 31.676 31.700 -0.041 0.000 0.787 514 R N -1.246 119.052 120.500 -0.336 0.000 3.261 514 R HA -0.087 4.256 4.340 0.004 0.000 0.257 514 R C 0.647 176.797 176.300 -0.249 0.000 1.014 514 R CA 0.255 55.938 56.100 -0.694 0.000 0.681 514 R CB -2.485 27.390 30.300 -0.708 0.000 1.155 514 R HN 0.363 nan 8.270 nan 0.000 0.424 515 G N -0.583 108.236 108.800 0.032 0.000 2.820 515 G HA2 0.424 4.386 3.960 0.004 0.000 0.291 515 G HA3 0.424 4.386 3.960 0.004 0.000 0.291 515 G C 0.248 175.242 174.900 0.156 0.000 1.323 515 G CA -0.641 44.511 45.100 0.087 0.000 1.055 515 G HN 0.207 nan 8.290 nan 0.000 0.520 516 R N -1.580 118.945 120.500 0.041 0.000 2.193 516 R HA 0.156 4.499 4.340 0.004 0.000 0.213 516 R C -0.048 175.937 176.300 -0.526 0.000 1.055 516 R CA 0.882 56.865 56.100 -0.195 0.000 0.995 516 R CB -0.123 30.012 30.300 -0.274 0.000 0.893 516 R HN 0.344 nan 8.270 nan 0.000 0.459 517 F N 0.866 120.837 119.950 0.035 0.000 2.593 517 F HA 0.273 4.802 4.527 0.004 0.000 0.336 517 F C -1.111 174.753 175.800 0.107 0.000 1.491 517 F CA -1.150 56.675 58.000 -0.292 0.000 1.114 517 F CB 0.945 39.568 39.000 -0.629 0.000 1.468 517 F HN -0.206 nan 8.300 nan 0.000 0.579 518 D N 1.570 122.251 120.400 0.467 0.000 2.280 518 D HA 0.235 4.877 4.640 0.004 0.000 0.243 518 D C 0.133 176.771 176.300 0.563 0.000 1.129 518 D CA -0.084 54.230 54.000 0.522 0.000 0.848 518 D CB 2.321 43.471 40.800 0.583 0.000 1.107 518 D HN -0.042 nan 8.370 nan 0.000 0.471 519 V N 3.438 123.620 119.914 0.446 0.000 2.529 519 V HA -0.014 4.109 4.120 0.004 0.000 0.292 519 V C 0.985 177.140 176.094 0.102 0.000 1.028 519 V CA -0.228 62.189 62.300 0.196 0.000 1.074 519 V CB 0.221 32.109 31.823 0.109 0.000 0.958 519 V HN 0.364 nan 8.190 nan 0.000 0.481 520 L N 8.212 129.392 121.223 -0.071 0.000 2.452 520 L HA 0.305 4.648 4.340 0.004 0.000 0.267 520 L C -1.705 174.976 176.870 -0.316 0.000 1.188 520 L CA -1.359 53.301 54.840 -0.299 0.000 0.821 520 L CB 0.721 42.709 42.059 -0.118 0.000 1.102 520 L HN 0.494 nan 8.230 nan 0.000 0.470 521 P HA 0.139 nan 4.420 nan 0.000 0.274 521 P C -0.822 176.397 177.300 -0.135 0.000 1.237 521 P CA -0.420 62.460 63.100 -0.367 0.000 0.793 521 P CB 0.772 32.090 31.700 -0.637 0.000 0.977 522 L N 1.636 122.865 121.223 0.010 0.000 2.397 522 L HA 0.232 4.575 4.340 0.004 0.000 0.271 522 L C 0.446 177.377 176.870 0.101 0.000 1.148 522 L CA -0.577 54.335 54.840 0.120 0.000 0.825 522 L CB 0.305 42.500 42.059 0.226 0.000 1.117 522 L HN 0.263 nan 8.230 nan 0.000 0.456 523 L N 5.356 126.675 121.223 0.160 0.000 2.342 523 L HA 0.525 4.867 4.340 0.004 0.000 0.276 523 L C -0.985 175.874 176.870 -0.019 0.000 0.997 523 L CA -0.060 54.783 54.840 0.006 0.000 0.838 523 L CB 1.195 43.261 42.059 0.011 0.000 1.224 523 L HN 0.356 nan 8.230 nan 0.000 0.416 524 L N 4.750 125.929 121.223 -0.073 0.000 2.349 524 L HA 0.548 4.891 4.340 0.004 0.000 0.278 524 L C -0.460 176.324 176.870 -0.143 0.000 0.996 524 L CA -0.527 54.302 54.840 -0.019 0.000 0.825 524 L CB 1.964 44.090 42.059 0.112 0.000 1.243 524 L HN 0.603 nan 8.230 nan 0.000 0.412 525 Q N 3.038 122.762 119.800 -0.125 0.000 2.325 525 Q HA 0.734 5.077 4.340 0.004 0.000 0.262 525 Q C -1.191 174.681 176.000 -0.213 0.000 0.968 525 Q CA -0.534 55.173 55.803 -0.161 0.000 0.877 525 Q CB 1.987 30.737 28.738 0.020 0.000 1.253 525 Q HN 0.758 nan 8.270 nan 0.000 0.448 526 A N 4.304 126.934 122.820 -0.317 0.000 2.342 526 A HA 0.373 4.696 4.320 0.004 0.000 0.323 526 A C 0.076 177.200 177.584 -0.766 0.000 1.125 526 A CA -0.435 51.174 52.037 -0.713 0.000 0.785 526 A CB 0.791 19.580 19.000 -0.351 0.000 1.221 526 A HN 1.128 nan 8.150 nan 0.000 0.463 527 N N 0.924 118.814 118.700 -1.349 0.000 2.725 527 N HA -0.249 4.494 4.740 0.004 0.000 0.249 527 N C 1.002 176.405 175.510 -0.179 0.000 1.103 527 N CA 1.373 54.099 53.050 -0.539 0.000 0.707 527 N CB -0.656 37.695 38.487 -0.226 0.000 1.043 527 N HN 2.247 nan 8.380 nan 0.000 0.553 528 G N -1.081 107.598 108.800 -0.200 0.000 2.189 528 G HA2 -0.330 3.633 3.960 0.004 0.000 0.267 528 G HA3 -0.330 3.633 3.960 0.004 0.000 0.267 528 G C 0.154 175.038 174.900 -0.027 0.000 0.975 528 G CA 0.552 45.594 45.100 -0.096 0.000 0.644 528 G HN 0.599 nan 8.290 nan 0.000 0.537 529 N N 1.316 119.971 118.700 -0.075 0.000 2.444 529 N HA 0.255 4.998 4.740 0.004 0.000 0.255 529 N C -0.003 175.467 175.510 -0.067 0.000 1.255 529 N CA -0.163 52.862 53.050 -0.041 0.000 0.933 529 N CB 0.342 38.791 38.487 -0.064 0.000 1.143 529 N HN 0.190 nan 8.380 nan 0.000 0.453 530 D N 1.433 121.795 120.400 -0.062 0.000 2.472 530 D HA 0.080 4.723 4.640 0.004 0.000 0.237 530 D C -1.767 174.305 176.300 -0.381 0.000 1.141 530 D CA -0.311 53.529 54.000 -0.265 0.000 0.875 530 D CB 0.128 40.924 40.800 -0.007 0.000 1.192 530 D HN 0.297 nan 8.370 nan 0.000 0.450 531 P HA 0.198 nan 4.420 nan 0.000 0.276 531 P C -0.710 176.333 177.300 -0.429 0.000 1.252 531 P CA -0.404 62.313 63.100 -0.638 0.000 0.802 531 P CB 1.210 32.148 31.700 -1.271 0.000 1.035 532 E N 0.343 120.323 120.200 -0.366 0.000 2.317 532 E HA 0.462 4.815 4.350 0.004 0.000 0.270 532 E C -0.659 175.556 176.600 -0.642 0.000 0.885 532 E CA -0.957 55.164 56.400 -0.465 0.000 0.760 532 E CB 1.787 31.198 29.700 -0.482 0.000 1.227 532 E HN 0.324 nan 8.360 nan 0.000 0.434 533 L N 2.359 123.129 121.223 -0.755 0.000 2.326 533 L HA 0.496 4.839 4.340 0.004 0.000 0.278 533 L C -0.876 175.355 176.870 -1.065 0.000 1.092 533 L CA -0.242 54.210 54.840 -0.646 0.000 0.810 533 L CB 0.240 42.072 42.059 -0.379 0.000 1.153 533 L HN 0.474 nan 8.230 nan 0.000 0.439 534 F N 0.902 120.657 119.950 -0.326 0.000 2.596 534 F HA 0.286 4.816 4.527 0.004 0.000 0.311 534 F C -0.184 175.441 175.800 -0.292 0.000 1.116 534 F CA -0.649 57.037 58.000 -0.524 0.000 0.957 534 F CB 1.751 40.134 39.000 -1.029 0.000 1.250 534 F HN 0.357 nan 8.300 nan 0.000 0.444 535 Q N 4.166 123.955 119.800 -0.018 0.000 2.274 535 Q HA 0.493 4.836 4.340 0.004 0.000 0.256 535 Q C -0.515 175.653 176.000 0.280 0.000 0.927 535 Q CA -0.529 55.347 55.803 0.122 0.000 0.939 535 Q CB 1.080 29.909 28.738 0.151 0.000 1.201 535 Q HN 0.679 nan 8.270 nan 0.000 0.426 536 I N 6.258 127.004 120.570 0.293 0.000 2.710 536 I HA 0.046 4.218 4.170 0.004 0.000 0.286 536 I C -1.932 174.314 176.117 0.214 0.000 1.181 536 I CA -1.718 59.760 61.300 0.297 0.000 1.430 536 I CB 0.337 38.423 38.000 0.143 0.000 1.367 536 I HN 0.461 nan 8.210 nan 0.000 0.577 537 P HA 0.094 nan 4.420 nan 0.000 0.267 537 P C -2.037 175.323 177.300 0.100 0.000 1.209 537 P CA -1.014 62.170 63.100 0.141 0.000 0.763 537 P CB 0.208 31.971 31.700 0.105 0.000 0.816 538 P HA -0.225 nan 4.420 nan 0.000 0.216 538 P C 1.408 178.749 177.300 0.068 0.000 1.150 538 P CA 1.386 64.540 63.100 0.091 0.000 0.843 538 P CB -0.236 31.522 31.700 0.096 0.000 0.787 539 E N -0.432 119.804 120.200 0.059 0.000 2.267 539 E HA -0.176 4.177 4.350 0.004 0.000 0.197 539 E C 1.397 178.017 176.600 0.034 0.000 0.998 539 E CA 1.181 57.607 56.400 0.042 0.000 0.830 539 E CB -0.991 28.731 29.700 0.036 0.000 0.751 539 E HN 0.223 nan 8.360 nan 0.000 0.491 540 L N 0.935 122.179 121.223 0.036 0.000 2.529 540 L HA 0.092 4.435 4.340 0.004 0.000 0.223 540 L C 0.581 177.468 176.870 0.029 0.000 1.113 540 L CA 0.339 55.194 54.840 0.025 0.000 0.861 540 L CB 0.553 42.618 42.059 0.011 0.000 1.012 540 L HN -0.107 nan 8.230 nan 0.000 0.461 541 V N 1.643 121.580 119.914 0.038 0.000 2.304 541 V HA 0.163 4.286 4.120 0.004 0.000 0.262 541 V C 0.064 176.190 176.094 0.053 0.000 1.061 541 V CA -0.758 61.566 62.300 0.039 0.000 0.872 541 V CB 0.862 32.710 31.823 0.041 0.000 1.077 541 V HN -0.005 nan 8.190 nan 0.000 0.480 542 L N 5.732 126.987 121.223 0.054 0.000 2.360 542 L HA 0.395 4.738 4.340 0.004 0.000 0.276 542 L C 0.222 177.129 176.870 0.062 0.000 1.121 542 L CA 0.776 55.641 54.840 0.042 0.000 0.845 542 L CB 0.297 42.374 42.059 0.030 0.000 1.143 542 L HN 0.642 nan 8.230 nan 0.000 0.452 543 E N 3.439 123.656 120.200 0.030 0.000 2.312 543 E HA 0.585 4.938 4.350 0.004 0.000 0.267 543 E C -1.452 175.104 176.600 -0.072 0.000 0.894 543 E CA -0.987 55.433 56.400 0.033 0.000 0.773 543 E CB 2.505 32.257 29.700 0.087 0.000 1.241 543 E HN 0.354 nan 8.360 nan 0.000 0.432 544 V N 3.254 123.098 119.914 -0.118 0.000 2.407 544 V HA 0.320 4.443 4.120 0.004 0.000 0.291 544 V C -2.309 173.764 176.094 -0.036 0.000 1.018 544 V CA -1.976 60.208 62.300 -0.194 0.000 0.842 544 V CB 1.330 32.810 31.823 -0.572 0.000 0.996 544 V HN 0.549 nan 8.190 nan 0.000 0.426 545 P HA 0.302 nan 4.420 nan 0.000 0.275 545 P C -0.843 176.509 177.300 0.086 0.000 1.227 545 P CA -0.154 62.958 63.100 0.021 0.000 0.781 545 P CB 1.041 32.749 31.700 0.013 0.000 0.906 546 I N 4.314 124.978 120.570 0.157 0.000 2.315 546 I HA 0.360 4.532 4.170 0.004 0.000 0.291 546 I C 1.132 177.428 176.117 0.299 0.000 1.006 546 I CA -0.415 61.033 61.300 0.247 0.000 1.265 546 I CB 0.643 38.867 38.000 0.375 0.000 1.387 546 I HN 0.453 nan 8.210 nan 0.000 0.475 547 R N 5.152 125.778 120.500 0.210 0.000 2.888 547 R HA 0.540 4.883 4.340 0.004 0.000 0.264 547 R C -1.262 175.055 176.300 0.029 0.000 1.045 547 R CA -0.694 55.537 56.100 0.218 0.000 0.962 547 R CB 2.222 32.645 30.300 0.204 0.000 1.210 547 R HN 0.602 nan 8.270 nan 0.000 0.479 548 H N 1.035 119.994 119.070 -0.186 0.000 2.524 548 H HA 0.317 4.875 4.556 0.004 0.000 0.353 548 H C -1.834 173.190 175.328 -0.507 0.000 1.136 548 H CA -2.053 53.725 56.048 -0.449 0.000 1.193 548 H CB 2.569 31.978 29.762 -0.588 0.000 1.558 548 H HN 0.301 nan 8.280 nan 0.000 0.515 549 P HA -0.079 nan 4.420 nan 0.000 0.217 549 P C 0.438 177.425 177.300 -0.521 0.000 1.150 549 P CA 1.377 63.778 63.100 -1.165 0.000 0.832 549 P CB 0.720 31.594 31.700 -1.376 0.000 0.787 550 K N -2.117 118.060 120.400 -0.370 0.000 2.350 550 K HA 0.143 4.465 4.320 0.004 0.000 0.196 550 K C 0.250 176.786 176.600 -0.106 0.000 1.084 550 K CA 0.139 56.276 56.287 -0.250 0.000 0.967 550 K CB 0.112 32.390 32.500 -0.369 0.000 0.950 550 K HN 0.010 nan 8.250 nan 0.000 0.512 551 F N 2.310 122.225 119.950 -0.058 0.000 2.375 551 F HA 0.109 4.639 4.527 0.004 0.000 0.362 551 F C 1.076 176.590 175.800 -0.477 0.000 1.129 551 F CA -1.790 55.898 58.000 -0.520 0.000 1.154 551 F CB 0.796 39.059 39.000 -1.227 0.000 1.205 551 F HN -0.006 nan 8.300 nan 0.000 0.513 552 D N 3.696 124.039 120.400 -0.095 0.000 2.269 552 D HA -0.152 4.490 4.640 0.004 0.000 0.208 552 D C 1.894 178.220 176.300 0.044 0.000 0.963 552 D CA 0.916 54.918 54.000 0.003 0.000 0.864 552 D CB 0.003 40.850 40.800 0.078 0.000 0.936 552 D HN 0.616 nan 8.370 nan 0.000 0.505 553 W N -0.775 120.627 121.300 0.169 0.000 2.800 553 W HA 0.026 4.688 4.660 0.004 0.000 0.249 553 W C 1.105 177.694 176.519 0.116 0.000 1.294 553 W CA -0.509 56.892 57.345 0.093 0.000 1.402 553 W CB -1.210 28.255 29.460 0.009 0.000 1.126 553 W HN -0.092 nan 8.180 nan 0.000 0.652 554 F N 3.839 123.636 119.950 -0.256 0.000 2.171 554 F HA -0.213 4.317 4.527 0.004 0.000 0.300 554 F C 2.648 178.497 175.800 0.081 0.000 1.090 554 F CA 2.880 60.815 58.000 -0.109 0.000 1.293 554 F CB -0.187 38.666 39.000 -0.245 0.000 1.013 554 F HN -0.131 nan 8.300 nan 0.000 0.486 555 K N -0.774 119.798 120.400 0.286 0.000 2.211 555 K HA -0.155 4.167 4.320 0.004 0.000 0.203 555 K C 1.187 177.870 176.600 0.139 0.000 1.050 555 K CA 1.766 58.183 56.287 0.217 0.000 0.945 555 K CB -0.569 32.030 32.500 0.166 0.000 0.732 555 K HN 0.179 nan 8.250 nan 0.000 0.451 556 D N 1.347 121.830 120.400 0.139 0.000 2.371 556 D HA -0.016 4.627 4.640 0.004 0.000 0.221 556 D C 1.756 178.093 176.300 0.063 0.000 0.986 556 D CA 0.522 54.585 54.000 0.106 0.000 0.899 556 D CB 0.061 40.939 40.800 0.129 0.000 0.902 556 D HN 0.270 nan 8.370 nan 0.000 0.530 557 L N -0.068 121.163 121.223 0.014 0.000 2.275 557 L HA -0.028 4.314 4.340 0.004 0.000 0.215 557 L C 1.695 178.568 176.870 0.005 0.000 1.119 557 L CA 0.874 55.680 54.840 -0.058 0.000 0.790 557 L CB -0.380 41.523 42.059 -0.260 0.000 0.919 557 L HN 0.129 nan 8.230 nan 0.000 0.443 558 G N 0.177 109.004 108.800 0.045 0.000 2.136 558 G HA2 -0.259 3.704 3.960 0.004 0.000 0.242 558 G HA3 -0.259 3.704 3.960 0.004 0.000 0.242 558 G C 0.077 175.029 174.900 0.086 0.000 0.989 558 G CA -0.198 44.955 45.100 0.089 0.000 0.682 558 G HN 0.221 nan 8.290 nan 0.000 0.522 559 L N 0.126 121.364 121.223 0.026 0.000 2.350 559 L HA 0.716 5.059 4.340 0.004 0.000 0.275 559 L C 0.720 177.511 176.870 -0.131 0.000 1.099 559 L CA -0.439 54.364 54.840 -0.062 0.000 0.808 559 L CB 1.293 43.290 42.059 -0.104 0.000 1.149 559 L HN 0.452 nan 8.230 nan 0.000 0.442 560 K N 1.138 121.285 120.400 -0.421 0.000 2.469 560 K HA 0.579 4.902 4.320 0.004 0.000 0.268 560 K C -1.741 174.924 176.600 0.107 0.000 1.027 560 K CA -1.053 55.132 56.287 -0.170 0.000 0.893 560 K CB 2.490 34.820 32.500 -0.283 0.000 1.460 560 K HN 0.563 nan 8.250 nan 0.000 0.449 561 W N 1.328 122.647 121.300 0.033 0.000 3.075 561 W HA 0.338 5.001 4.660 0.005 0.000 0.334 561 W C -1.286 175.352 176.519 0.198 0.000 1.243 561 W CA -0.887 56.554 57.345 0.161 0.000 1.170 561 W CB 1.696 31.157 29.460 0.002 0.000 1.452 561 W HN 0.700 nan 8.180 nan 0.000 0.572 562 Y N 0.321 120.582 120.300 -0.065 0.000 2.301 562 Y HA 0.538 5.090 4.550 0.004 0.000 0.328 562 Y C 1.017 177.147 175.900 0.383 0.000 1.242 562 Y CA 0.135 58.256 58.100 0.035 0.000 1.323 562 Y CB 0.252 38.595 38.460 -0.195 0.000 1.266 562 Y HN 0.434 nan 8.280 nan 0.000 0.527 563 G N 1.548 110.590 108.800 0.404 0.000 2.464 563 G HA2 -0.026 3.936 3.960 0.004 0.000 0.217 563 G HA3 -0.026 3.936 3.960 0.004 0.000 0.217 563 G C -0.255 174.982 174.900 0.563 0.000 1.138 563 G CA 0.102 45.474 45.100 0.454 0.000 0.793 563 G HN 0.552 nan 8.290 nan 0.000 0.539 564 L N 2.510 124.027 121.223 0.490 0.000 2.277 564 L HA 0.481 4.823 4.340 0.004 0.000 0.284 564 L C -2.359 174.647 176.870 0.226 0.000 1.028 564 L CA -2.600 52.416 54.840 0.293 0.000 0.835 564 L CB 1.784 43.952 42.059 0.183 0.000 1.215 564 L HN -0.180 nan 8.230 nan 0.000 0.425 565 P HA 0.349 nan 4.420 nan 0.000 0.287 565 P C -1.385 175.816 177.300 -0.166 0.000 1.307 565 P CA -0.317 62.629 63.100 -0.256 0.000 0.777 565 P CB 1.460 32.644 31.700 -0.859 0.000 0.883 566 A N 4.336 127.056 122.820 -0.167 0.000 2.569 566 A HA 0.407 4.730 4.320 0.004 0.000 0.282 566 A C -0.491 176.851 177.584 -0.404 0.000 1.165 566 A CA -0.620 51.252 52.037 -0.274 0.000 0.747 566 A CB 0.862 19.719 19.000 -0.237 0.000 1.215 566 A HN 0.295 nan 8.150 nan 0.000 0.431 567 V N 2.845 122.348 119.914 -0.684 0.000 2.488 567 V HA 0.308 4.430 4.120 0.004 0.000 0.277 567 V C 1.159 176.814 176.094 -0.732 0.000 1.046 567 V CA 0.988 62.853 62.300 -0.726 0.000 0.986 567 V CB 1.291 32.588 31.823 -0.876 0.000 0.989 567 V HN 1.080 nan 8.190 nan 0.000 0.475 568 S N 1.820 117.283 115.700 -0.395 0.000 2.701 568 S HA 0.076 4.548 4.470 0.004 0.000 0.242 568 S C 0.744 175.268 174.600 -0.126 0.000 1.025 568 S CA -0.104 57.948 58.200 -0.245 0.000 1.016 568 S CB -0.139 62.955 63.200 -0.176 0.000 0.977 568 S HN 0.828 nan 8.310 nan 0.000 0.546 569 N N 0.903 119.525 118.700 -0.130 0.000 2.177 569 N HA 0.301 5.044 4.740 0.004 0.000 0.218 569 N C -0.066 175.435 175.510 -0.016 0.000 1.182 569 N CA -0.323 52.690 53.050 -0.061 0.000 0.882 569 N CB -0.145 38.303 38.487 -0.065 0.000 1.052 569 N HN 0.352 nan 8.380 nan 0.000 0.519 570 M N 0.486 120.085 119.600 -0.002 0.000 2.494 570 M HA 0.407 4.889 4.480 0.004 0.000 0.300 570 M C -0.626 175.761 176.300 0.145 0.000 1.189 570 M CA -0.956 54.372 55.300 0.047 0.000 0.982 570 M CB 2.200 34.829 32.600 0.049 0.000 1.534 570 M HN 0.033 nan 8.290 nan 0.000 0.488 571 L N 2.123 123.436 121.223 0.149 0.000 2.341 571 L HA 0.562 4.905 4.340 0.004 0.000 0.278 571 L C -1.553 175.434 176.870 0.195 0.000 1.005 571 L CA -0.991 53.943 54.840 0.156 0.000 0.818 571 L CB 1.481 43.584 42.059 0.073 0.000 1.259 571 L HN 0.576 nan 8.230 nan 0.000 0.418 572 L N 4.803 126.147 121.223 0.201 0.000 2.265 572 L HA 0.445 4.788 4.340 0.004 0.000 0.289 572 L C -0.462 176.434 176.870 0.042 0.000 1.033 572 L CA 0.247 55.104 54.840 0.029 0.000 0.814 572 L CB 1.232 43.321 42.059 0.050 0.000 1.203 572 L HN 0.715 nan 8.230 nan 0.000 0.423 573 E N 6.088 126.228 120.200 -0.099 0.000 2.133 573 E HA 0.492 4.844 4.350 0.004 0.000 0.274 573 E C -1.419 175.107 176.600 -0.124 0.000 0.930 573 E CA -0.464 55.895 56.400 -0.067 0.000 0.770 573 E CB 0.893 30.550 29.700 -0.071 0.000 1.104 573 E HN 0.709 nan 8.360 nan 0.000 0.403 574 I N 3.603 124.106 120.570 -0.112 0.000 2.478 574 I HA 0.304 4.477 4.170 0.004 0.000 0.287 574 I C 0.727 176.601 176.117 -0.406 0.000 1.042 574 I CA -0.796 60.306 61.300 -0.330 0.000 1.067 574 I CB 1.926 39.710 38.000 -0.360 0.000 1.233 574 I HN 0.883 nan 8.210 nan 0.000 0.431 575 G N 4.213 112.750 108.800 -0.439 0.000 2.321 575 G HA2 -0.149 3.814 3.960 0.004 0.000 0.287 575 G HA3 -0.149 3.814 3.960 0.004 0.000 0.287 575 G C 1.029 175.953 174.900 0.040 0.000 1.018 575 G CA 0.817 45.843 45.100 -0.122 0.000 0.855 575 G HN 1.555 nan 8.290 nan 0.000 0.507 576 G N -1.967 106.820 108.800 -0.022 0.000 2.241 576 G HA2 -0.242 3.721 3.960 0.004 0.000 0.244 576 G HA3 -0.242 3.721 3.960 0.004 0.000 0.244 576 G C 0.544 175.400 174.900 -0.074 0.000 0.998 576 G CA 0.456 45.556 45.100 -0.001 0.000 0.621 576 G HN 1.310 nan 8.290 nan 0.000 0.519 577 L N 1.102 122.224 121.223 -0.169 0.000 2.397 577 L HA 0.492 4.835 4.340 0.004 0.000 0.271 577 L C 0.321 176.985 176.870 -0.343 0.000 1.148 577 L CA -0.247 54.388 54.840 -0.341 0.000 0.825 577 L CB 0.813 42.546 42.059 -0.544 0.000 1.117 577 L HN 0.212 nan 8.230 nan 0.000 0.456 578 E N 3.242 123.187 120.200 -0.424 0.000 2.114 578 E HA 0.316 4.668 4.350 0.004 0.000 0.266 578 E C -1.397 174.965 176.600 -0.397 0.000 0.896 578 E CA -0.315 55.914 56.400 -0.285 0.000 0.750 578 E CB 1.194 30.807 29.700 -0.145 0.000 1.121 578 E HN 0.294 nan 8.360 nan 0.000 0.413 579 F N 2.034 121.959 119.950 -0.043 0.000 2.303 579 F HA 0.080 4.609 4.527 0.004 0.000 0.368 579 F C 1.539 177.372 175.800 0.055 0.000 1.105 579 F CA -0.468 57.530 58.000 -0.003 0.000 1.153 579 F CB 1.032 40.014 39.000 -0.029 0.000 1.362 579 F HN 0.416 nan 8.300 nan 0.000 0.511 580 S N 1.222 117.031 115.700 0.181 0.000 2.561 580 S HA 0.326 4.799 4.470 0.004 0.000 0.225 580 S C 0.706 175.420 174.600 0.191 0.000 0.977 580 S CA 0.148 58.439 58.200 0.152 0.000 0.926 580 S CB 0.086 63.347 63.200 0.102 0.000 0.769 580 S HN 0.466 nan 8.310 nan 0.000 0.533 581 A N 0.830 123.815 122.820 0.275 0.000 2.340 581 A HA 0.610 4.933 4.320 0.004 0.000 0.297 581 A C -0.041 177.780 177.584 0.394 0.000 1.195 581 A CA -0.600 51.625 52.037 0.313 0.000 0.769 581 A CB 0.440 19.634 19.000 0.323 0.000 1.163 581 A HN 1.047 nan 8.150 nan 0.000 0.472 582 C N 0.301 119.780 119.300 0.299 0.000 3.364 582 C HA 0.402 4.865 4.460 0.004 0.000 0.298 582 C C -2.730 172.391 174.990 0.217 0.000 2.497 582 C CA -1.593 57.578 59.018 0.254 0.000 1.389 582 C CB -0.607 27.307 27.740 0.290 0.000 2.592 582 C HN 0.571 nan 8.230 nan 0.000 0.509 583 P HA 0.151 nan 4.420 nan 0.000 0.261 583 P C -0.487 176.814 177.300 0.001 0.000 1.165 583 P CA 1.338 64.376 63.100 -0.104 0.000 0.759 583 P CB 0.118 31.739 31.700 -0.132 0.000 0.772 584 F N 0.021 119.908 119.950 -0.105 0.000 2.603 584 F HA 0.809 5.339 4.527 0.004 0.000 0.317 584 F C -0.514 175.207 175.800 -0.131 0.000 1.066 584 F CA -1.278 56.670 58.000 -0.087 0.000 0.941 584 F CB 1.582 40.396 39.000 -0.310 0.000 1.291 584 F HN 0.400 nan 8.300 nan 0.000 0.472 585 S N -0.112 115.673 115.700 0.143 0.000 2.556 585 S HA 0.925 5.398 4.470 0.004 0.000 0.271 585 S C -0.768 173.808 174.600 -0.040 0.000 1.135 585 S CA -0.175 58.048 58.200 0.037 0.000 0.858 585 S CB 1.442 64.744 63.200 0.171 0.000 1.114 585 S HN 1.470 nan 8.310 nan 0.000 0.468 586 G N 0.143 108.876 108.800 -0.113 0.000 3.366 586 G HA2 0.761 4.724 3.960 0.004 0.000 0.179 586 G HA3 0.761 4.724 3.960 0.004 0.000 0.179 586 G C -1.438 173.499 174.900 0.063 0.000 1.143 586 G CA -0.351 44.629 45.100 -0.200 0.000 0.810 586 G HN 1.117 nan 8.290 nan 0.000 0.697 587 W N -1.663 119.651 121.300 0.024 0.000 3.032 587 W HA 0.807 5.469 4.660 0.004 0.000 0.341 587 W C -1.505 175.037 176.519 0.039 0.000 1.202 587 W CA -2.084 55.288 57.345 0.045 0.000 1.132 587 W CB 0.579 30.108 29.460 0.116 0.000 1.465 587 W HN 0.438 nan 8.180 nan 0.000 0.576 588 Y N 2.298 122.799 120.300 0.335 0.000 2.304 588 Y HA 0.311 4.864 4.550 0.004 0.000 0.327 588 Y C 0.908 176.871 175.900 0.105 0.000 1.209 588 Y CA -0.931 57.237 58.100 0.115 0.000 1.299 588 Y CB 1.456 39.900 38.460 -0.026 0.000 1.249 588 Y HN 0.376 nan 8.280 nan 0.000 0.519 589 M N 2.222 121.969 119.600 0.246 0.000 2.233 589 M HA 0.287 4.769 4.480 0.004 0.000 0.355 589 M C 1.127 177.417 176.300 -0.017 0.000 1.191 589 M CA 0.164 55.535 55.300 0.119 0.000 1.101 589 M CB 1.151 33.802 32.600 0.086 0.000 1.592 589 M HN 0.897 nan 8.290 nan 0.000 0.461 590 G N 1.060 109.819 108.800 -0.068 0.000 2.442 590 G HA2 -0.244 3.718 3.960 0.004 0.000 0.219 590 G HA3 -0.244 3.718 3.960 0.004 0.000 0.219 590 G C 1.184 175.939 174.900 -0.242 0.000 1.141 590 G CA 1.459 46.434 45.100 -0.207 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.554 591 T N -0.671 113.787 114.554 -0.159 0.000 2.929 591 T HA -0.054 4.299 4.350 0.004 0.000 0.271 591 T C 1.907 176.454 174.700 -0.256 0.000 1.085 591 T CA 1.625 63.591 62.100 -0.224 0.000 1.125 591 T CB -0.275 68.433 68.868 -0.266 0.000 0.874 591 T HN 0.528 nan 8.240 nan 0.000 0.494 592 E N 0.952 121.012 120.200 -0.233 0.000 2.077 592 E HA -0.040 4.312 4.350 0.004 0.000 0.193 592 E C 2.054 178.367 176.600 -0.479 0.000 0.989 592 E CA 1.418 57.680 56.400 -0.229 0.000 0.800 592 E CB -0.331 29.369 29.700 -0.000 0.000 0.746 592 E HN 0.604 nan 8.360 nan 0.000 0.452 593 I N 0.232 120.335 120.570 -0.778 0.000 2.296 593 I HA -0.057 4.115 4.170 0.004 0.000 0.242 593 I C 2.549 178.094 176.117 -0.953 0.000 1.087 593 I CA 1.069 61.639 61.300 -1.218 0.000 1.393 593 I CB -0.375 36.742 38.000 -1.472 0.000 1.093 593 I HN 0.096 nan 8.210 nan 0.000 0.421 594 G N 0.319 108.788 108.800 -0.552 0.000 2.430 594 G HA2 -0.064 3.898 3.960 0.004 0.000 0.216 594 G HA3 -0.064 3.898 3.960 0.004 0.000 0.216 594 G C 1.620 176.455 174.900 -0.109 0.000 1.146 594 G CA 0.612 45.585 45.100 -0.212 0.000 0.793 594 G HN 0.194 nan 8.290 nan 0.000 0.537 595 V N 0.475 120.280 119.914 -0.181 0.000 2.341 595 V HA 0.035 4.158 4.120 0.004 0.000 0.240 595 V C 2.818 178.846 176.094 -0.109 0.000 1.035 595 V CA 1.174 63.398 62.300 -0.127 0.000 1.033 595 V CB -0.278 31.446 31.823 -0.165 0.000 0.678 595 V HN 0.136 nan 8.190 nan 0.000 0.464 596 R N 0.343 120.744 120.500 -0.165 0.000 2.055 596 R HA 0.016 4.359 4.340 0.004 0.000 0.221 596 R C 1.992 178.237 176.300 -0.090 0.000 1.154 596 R CA 1.261 57.289 56.100 -0.120 0.000 0.975 596 R CB -1.125 29.096 30.300 -0.132 0.000 0.869 596 R HN 0.457 nan 8.270 nan 0.000 0.437 597 D N 0.321 120.575 120.400 -0.243 0.000 2.123 597 D HA -0.159 4.484 4.640 0.004 0.000 0.196 597 D C 1.962 178.283 176.300 0.035 0.000 0.992 597 D CA 1.365 55.219 54.000 -0.244 0.000 0.833 597 D CB -0.186 40.058 40.800 -0.926 0.000 0.954 597 D HN 0.374 nan 8.370 nan 0.000 0.455 598 Y N -0.675 119.565 120.300 -0.099 0.000 2.436 598 Y HA 0.025 4.578 4.550 0.004 0.000 0.288 598 Y C 2.277 178.236 175.900 0.098 0.000 1.112 598 Y CA 0.041 58.166 58.100 0.041 0.000 1.220 598 Y CB 0.445 38.898 38.460 -0.011 0.000 1.073 598 Y HN 0.007 nan 8.280 nan 0.000 0.552 599 C N -0.817 118.597 119.300 0.191 0.000 3.230 599 C HA 0.159 4.621 4.460 0.004 0.000 0.300 599 C C 0.204 175.240 174.990 0.076 0.000 1.292 599 C CA -0.654 58.440 59.018 0.126 0.000 1.707 599 C CB -0.621 27.169 27.740 0.082 0.000 2.181 599 C HN 0.242 nan 8.230 nan 0.000 0.655 600 D N 1.601 122.038 120.400 0.062 0.000 2.472 600 D HA -0.014 4.628 4.640 0.004 0.000 0.237 600 D C 0.805 177.143 176.300 0.064 0.000 1.141 600 D CA 0.607 54.632 54.000 0.042 0.000 0.875 600 D CB 0.302 41.123 40.800 0.035 0.000 1.192 600 D HN 0.406 nan 8.370 nan 0.000 0.450 601 N N -0.045 118.681 118.700 0.044 0.000 2.289 601 N HA -0.154 4.588 4.740 0.004 0.000 0.184 601 N C 1.331 176.867 175.510 0.044 0.000 1.016 601 N CA 0.753 53.832 53.050 0.048 0.000 0.872 601 N CB 0.116 38.625 38.487 0.036 0.000 0.973 601 N HN 0.302 nan 8.380 nan 0.000 0.433 602 S N -0.277 115.447 115.700 0.040 0.000 2.593 602 S HA 0.216 4.688 4.470 0.004 0.000 0.217 602 S C 1.029 175.650 174.600 0.036 0.000 0.966 602 S CA -0.213 58.007 58.200 0.034 0.000 0.914 602 S CB 0.345 63.565 63.200 0.033 0.000 0.776 602 S HN 0.087 nan 8.310 nan 0.000 0.523 603 R N 0.110 120.646 120.500 0.060 0.000 2.769 603 R HA 0.400 4.742 4.340 0.004 0.000 0.117 603 R C 0.872 177.204 176.300 0.054 0.000 1.152 603 R CA -0.429 55.722 56.100 0.085 0.000 0.887 603 R CB -1.072 29.338 30.300 0.184 0.000 1.099 603 R HN 0.291 nan 8.270 nan 0.000 0.398 604 Y N 1.544 121.962 120.300 0.197 0.000 2.439 604 Y HA 0.000 4.553 4.550 0.004 0.000 0.292 604 Y C 0.721 176.697 175.900 0.127 0.000 1.130 604 Y CA 1.170 59.385 58.100 0.191 0.000 1.254 604 Y CB -0.110 38.539 38.460 0.314 0.000 1.000 604 Y HN 0.544 nan 8.280 nan 0.000 0.554 605 N N 0.950 119.799 118.700 0.248 0.000 2.696 605 N HA -0.214 4.528 4.740 0.004 0.000 0.256 605 N C 0.419 176.018 175.510 0.148 0.000 1.031 605 N CA 0.424 53.569 53.050 0.158 0.000 0.730 605 N CB -1.051 37.498 38.487 0.102 0.000 0.894 605 N HN 0.633 nan 8.380 nan 0.000 0.544 606 I N -2.830 117.836 120.570 0.159 0.000 3.883 606 I HA 0.074 4.247 4.170 0.004 0.000 0.326 606 I C 1.916 178.102 176.117 0.116 0.000 1.283 606 I CA -0.374 60.988 61.300 0.104 0.000 1.161 606 I CB -0.048 37.970 38.000 0.029 0.000 1.012 606 I HN 0.180 nan 8.210 nan 0.000 0.421 607 L N 1.297 122.614 121.223 0.157 0.000 2.051 607 L HA -0.208 4.135 4.340 0.004 0.000 0.214 607 L C 2.732 179.772 176.870 0.282 0.000 1.076 607 L CA 1.814 56.781 54.840 0.210 0.000 0.758 607 L CB -0.479 41.688 42.059 0.179 0.000 0.890 607 L HN 0.397 nan 8.230 nan 0.000 0.433 608 E N -0.404 119.936 120.200 0.234 0.000 2.031 608 E HA -0.285 4.067 4.350 0.004 0.000 0.193 608 E C 2.037 178.648 176.600 0.017 0.000 0.994 608 E CA 1.325 57.813 56.400 0.146 0.000 0.800 608 E CB -0.116 29.631 29.700 0.078 0.000 0.752 608 E HN 0.484 nan 8.360 nan 0.000 0.447 609 E N 0.619 120.821 120.200 0.004 0.000 2.085 609 E HA -0.176 4.177 4.350 0.004 0.000 0.194 609 E C 2.191 178.732 176.600 -0.099 0.000 0.994 609 E CA 1.113 57.475 56.400 -0.064 0.000 0.801 609 E CB 0.191 29.860 29.700 -0.052 0.000 0.743 609 E HN 0.022 nan 8.360 nan 0.000 0.453 610 V N 1.021 120.928 119.914 -0.012 0.000 2.295 610 V HA -0.257 3.866 4.120 0.004 0.000 0.246 610 V C 2.422 178.517 176.094 0.003 0.000 1.049 610 V CA 1.824 64.151 62.300 0.044 0.000 1.024 610 V CB -0.758 31.185 31.823 0.201 0.000 0.648 610 V HN 0.394 nan 8.190 nan 0.000 0.447 611 A N -0.688 122.172 122.820 0.068 0.000 1.930 611 A HA -0.197 4.125 4.320 0.004 0.000 0.217 611 A C 2.314 179.806 177.584 -0.154 0.000 1.175 611 A CA 1.694 53.761 52.037 0.051 0.000 0.627 611 A CB -0.410 18.724 19.000 0.223 0.000 0.815 611 A HN 0.495 nan 8.150 nan 0.000 0.443 612 K N -0.059 120.210 120.400 -0.217 0.000 2.009 612 K HA -0.165 4.158 4.320 0.004 0.000 0.210 612 K C 2.001 178.381 176.600 -0.367 0.000 1.049 612 K CA 1.661 57.782 56.287 -0.278 0.000 0.929 612 K CB -0.202 32.151 32.500 -0.245 0.000 0.714 612 K HN 0.345 nan 8.250 nan 0.000 0.440 613 K N 0.333 120.419 120.400 -0.523 0.000 2.147 613 K HA -0.089 4.234 4.320 0.004 0.000 0.205 613 K C 1.977 177.994 176.600 -0.972 0.000 1.049 613 K CA 1.219 56.939 56.287 -0.945 0.000 0.936 613 K CB -0.117 31.460 32.500 -1.539 0.000 0.722 613 K HN 0.267 nan 8.250 nan 0.000 0.446 614 M N 0.346 119.590 119.600 -0.593 0.000 2.619 614 M HA -0.070 4.412 4.480 0.004 0.000 0.251 614 M C -0.213 175.959 176.300 -0.214 0.000 1.106 614 M CA 0.535 55.645 55.300 -0.316 0.000 1.086 614 M CB -0.316 32.233 32.600 -0.085 0.000 1.465 614 M HN 0.062 nan 8.290 nan 0.000 0.506 615 D N 1.425 121.682 120.400 -0.237 0.000 2.723 615 D HA -0.144 4.499 4.640 0.004 0.000 0.236 615 D C -0.712 175.525 176.300 -0.105 0.000 1.138 615 D CA 0.345 54.242 54.000 -0.171 0.000 0.676 615 D CB -0.901 39.811 40.800 -0.146 0.000 1.069 615 D HN 0.299 nan 8.370 nan 0.000 0.430 616 L N 0.043 121.215 121.223 -0.085 0.000 2.452 616 L HA 0.172 4.515 4.340 0.004 0.000 0.267 616 L C 1.098 177.916 176.870 -0.086 0.000 1.188 616 L CA -0.254 54.576 54.840 -0.017 0.000 0.821 616 L CB 0.335 42.453 42.059 0.098 0.000 1.102 616 L HN 0.117 nan 8.230 nan 0.000 0.470 617 D N 2.519 122.903 120.400 -0.027 0.000 2.342 617 D HA 0.076 4.719 4.640 0.004 0.000 0.260 617 D C 0.344 176.557 176.300 -0.145 0.000 1.278 617 D CA 0.371 54.335 54.000 -0.060 0.000 0.910 617 D CB 0.887 41.692 40.800 0.009 0.000 1.079 617 D HN 0.378 nan 8.370 nan 0.000 0.496 618 M N 2.937 122.320 119.600 -0.362 0.000 2.383 618 M HA 0.160 4.643 4.480 0.004 0.000 0.247 618 M C 1.646 177.735 176.300 -0.352 0.000 1.117 618 M CA -0.131 54.709 55.300 -0.767 0.000 0.995 618 M CB 0.579 32.556 32.600 -1.038 0.000 1.480 618 M HN 0.197 nan 8.290 nan 0.000 0.485 619 R N 1.409 121.824 120.500 -0.142 0.000 2.119 619 R HA 0.006 4.348 4.340 0.004 0.000 0.222 619 R C 0.039 176.367 176.300 0.046 0.000 1.088 619 R CA 0.837 56.909 56.100 -0.047 0.000 0.984 619 R CB 0.034 30.311 30.300 -0.038 0.000 0.884 619 R HN 0.293 nan 8.270 nan 0.000 0.447 620 K N 0.051 120.516 120.400 0.109 0.000 2.471 620 K HA 0.221 4.543 4.320 0.004 0.000 0.252 620 K C 0.359 177.114 176.600 0.258 0.000 0.938 620 K CA -0.373 56.004 56.287 0.150 0.000 0.796 620 K CB 1.939 34.494 32.500 0.093 0.000 1.161 620 K HN -0.147 nan 8.250 nan 0.000 0.425 621 T N -1.410 113.280 114.554 0.227 0.000 2.869 621 T HA -0.219 4.134 4.350 0.004 0.000 0.270 621 T C 1.656 176.393 174.700 0.062 0.000 1.082 621 T CA 1.784 63.971 62.100 0.145 0.000 1.123 621 T CB -0.476 68.416 68.868 0.040 0.000 0.856 621 T HN 0.623 nan 8.240 nan 0.000 0.499 622 S N 1.571 117.320 115.700 0.082 0.000 2.607 622 S HA -0.007 4.465 4.470 0.004 0.000 0.224 622 S C 2.095 176.737 174.600 0.070 0.000 0.969 622 S CA 0.583 58.815 58.200 0.053 0.000 0.927 622 S CB -0.687 62.540 63.200 0.045 0.000 0.772 622 S HN 0.785 nan 8.310 nan 0.000 0.533 623 S N 1.963 117.740 115.700 0.128 0.000 2.481 623 S HA 0.172 4.645 4.470 0.004 0.000 0.231 623 S C 1.026 175.694 174.600 0.115 0.000 0.996 623 S CA 0.390 58.674 58.200 0.140 0.000 0.942 623 S CB -0.958 62.371 63.200 0.215 0.000 0.768 623 S HN 0.614 nan 8.310 nan 0.000 0.520 624 L N 0.623 121.876 121.223 0.051 0.000 3.898 624 L HA -0.173 4.169 4.340 0.004 0.000 0.407 624 L C 1.677 178.538 176.870 -0.014 0.000 1.207 624 L CA 0.685 55.500 54.840 -0.042 0.000 0.931 624 L CB -2.597 39.456 42.059 -0.010 0.000 2.014 624 L HN 0.743 nan 8.230 nan 0.000 0.858 625 W N 0.339 121.654 121.300 0.025 0.000 2.321 625 W HA -0.213 4.449 4.660 0.004 0.000 0.306 625 W C 1.745 178.286 176.519 0.037 0.000 1.217 625 W CA 1.557 58.919 57.345 0.027 0.000 1.257 625 W CB -0.794 28.674 29.460 0.012 0.000 1.145 625 W HN 0.268 nan 8.180 nan 0.000 0.509 626 K N 0.998 120.922 120.400 -0.793 0.000 2.032 626 K HA -0.189 4.133 4.320 0.004 0.000 0.209 626 K C 1.551 178.022 176.600 -0.215 0.000 1.048 626 K CA 2.499 58.387 56.287 -0.664 0.000 0.927 626 K CB -0.396 31.564 32.500 -0.901 0.000 0.712 626 K HN 0.070 nan 8.250 nan 0.000 0.441 627 D N 0.399 120.694 120.400 -0.175 0.000 2.144 627 D HA -0.152 4.491 4.640 0.004 0.000 0.199 627 D C 1.974 178.287 176.300 0.021 0.000 0.984 627 D CA 1.025 54.986 54.000 -0.065 0.000 0.834 627 D CB 0.001 40.767 40.800 -0.057 0.000 0.955 627 D HN 0.201 nan 8.370 nan 0.000 0.465 628 Q N 0.081 119.919 119.800 0.063 0.000 2.020 628 Q HA -0.114 4.228 4.340 0.004 0.000 0.202 628 Q C 2.310 178.418 176.000 0.179 0.000 0.982 628 Q CA 1.407 57.289 55.803 0.132 0.000 0.838 628 Q CB -0.190 28.644 28.738 0.161 0.000 0.899 628 Q HN 0.306 nan 8.270 nan 0.000 0.423 629 A N 0.759 123.702 122.820 0.205 0.000 1.883 629 A HA -0.221 4.102 4.320 0.004 0.000 0.217 629 A C 2.032 179.746 177.584 0.217 0.000 1.186 629 A CA 1.449 53.636 52.037 0.250 0.000 0.624 629 A CB -0.824 18.344 19.000 0.280 0.000 0.822 629 A HN 0.401 nan 8.150 nan 0.000 0.444 630 L N -0.057 121.246 121.223 0.134 0.000 2.042 630 L HA -0.147 4.195 4.340 0.004 0.000 0.210 630 L C 2.400 179.337 176.870 0.111 0.000 1.076 630 L CA 2.039 56.940 54.840 0.101 0.000 0.749 630 L CB -0.480 41.592 42.059 0.023 0.000 0.893 630 L HN 0.168 nan 8.230 nan 0.000 0.432 631 V N -0.279 119.702 119.914 0.112 0.000 2.343 631 V HA -0.224 3.898 4.120 0.004 0.000 0.247 631 V C 2.601 178.787 176.094 0.153 0.000 1.051 631 V CA 1.799 64.170 62.300 0.117 0.000 1.036 631 V CB -0.704 31.186 31.823 0.112 0.000 0.654 631 V HN 0.464 nan 8.190 nan 0.000 0.451 632 E N -0.141 120.193 120.200 0.223 0.000 2.150 632 E HA -0.133 4.219 4.350 0.004 0.000 0.193 632 E C 2.121 178.878 176.600 0.261 0.000 0.985 632 E CA 1.132 57.713 56.400 0.301 0.000 0.814 632 E CB -0.246 29.700 29.700 0.409 0.000 0.752 632 E HN 0.582 nan 8.360 nan 0.000 0.466 633 I N 1.615 122.355 120.570 0.283 0.000 2.202 633 I HA -0.241 3.931 4.170 0.004 0.000 0.242 633 I C 2.115 178.311 176.117 0.131 0.000 1.091 633 I CA 0.846 62.326 61.300 0.300 0.000 1.368 633 I CB -0.224 38.007 38.000 0.386 0.000 1.058 633 I HN 0.043 nan 8.210 nan 0.000 0.410 634 N N 0.721 119.477 118.700 0.094 0.000 2.244 634 N HA -0.087 4.656 4.740 0.004 0.000 0.183 634 N C 2.001 177.509 175.510 -0.002 0.000 1.016 634 N CA 1.230 54.296 53.050 0.026 0.000 0.866 634 N CB -0.023 38.478 38.487 0.024 0.000 0.980 634 N HN 0.352 nan 8.380 nan 0.000 0.430 635 I N 1.355 121.921 120.570 -0.007 0.000 2.226 635 I HA -0.252 3.920 4.170 0.004 0.000 0.245 635 I C 2.399 178.406 176.117 -0.183 0.000 1.100 635 I CA 0.859 62.099 61.300 -0.100 0.000 1.374 635 I CB -0.175 37.734 38.000 -0.152 0.000 1.057 635 I HN 0.067 nan 8.210 nan 0.000 0.413 636 A N 0.115 122.799 122.820 -0.226 0.000 1.898 636 A HA -0.145 4.178 4.320 0.004 0.000 0.216 636 A C 2.411 179.951 177.584 -0.074 0.000 1.181 636 A CA 1.595 53.441 52.037 -0.318 0.000 0.620 636 A CB -0.915 17.580 19.000 -0.841 0.000 0.819 636 A HN 0.230 nan 8.150 nan 0.000 0.442 637 V N 0.076 119.973 119.914 -0.027 0.000 2.261 637 V HA -0.277 3.845 4.120 0.004 0.000 0.246 637 V C 2.604 178.708 176.094 0.016 0.000 1.047 637 V CA 2.140 64.450 62.300 0.016 0.000 1.015 637 V CB -0.779 30.975 31.823 -0.114 0.000 0.642 637 V HN 0.572 nan 8.190 nan 0.000 0.446 638 L N -1.404 119.801 121.223 -0.030 0.000 2.046 638 L HA -0.214 4.129 4.340 0.004 0.000 0.208 638 L C 2.493 179.408 176.870 0.074 0.000 1.077 638 L CA 2.035 56.873 54.840 -0.003 0.000 0.747 638 L CB -0.768 41.285 42.059 -0.010 0.000 0.896 638 L HN 0.415 nan 8.230 nan 0.000 0.432 639 Y N 0.507 120.761 120.300 -0.077 0.000 2.165 639 Y HA -0.305 4.248 4.550 0.004 0.000 0.286 639 Y C 2.712 178.601 175.900 -0.019 0.000 1.155 639 Y CA 1.764 59.810 58.100 -0.090 0.000 1.164 639 Y CB -0.257 38.080 38.460 -0.205 0.000 0.978 639 Y HN 0.086 nan 8.280 nan 0.000 0.513 640 S N 0.030 115.721 115.700 -0.016 0.000 2.345 640 S HA -0.148 4.325 4.470 0.004 0.000 0.220 640 S C 1.755 176.346 174.600 -0.016 0.000 1.031 640 S CA 1.434 59.603 58.200 -0.053 0.000 0.996 640 S CB -0.718 62.556 63.200 0.122 0.000 0.882 640 S HN 0.429 nan 8.310 nan 0.000 0.445 641 F N 1.967 121.860 119.950 -0.094 0.000 2.075 641 F HA -0.125 4.405 4.527 0.005 0.000 0.297 641 F C 2.698 178.439 175.800 -0.098 0.000 1.113 641 F CA 1.214 59.179 58.000 -0.058 0.000 1.218 641 F CB -0.932 38.064 39.000 -0.008 0.000 0.984 641 F HN 0.198 nan 8.300 nan 0.000 0.472 642 Q N -0.519 119.322 119.800 0.069 0.000 2.096 642 Q HA -0.188 4.154 4.340 0.004 0.000 0.204 642 Q C 2.330 178.256 176.000 -0.122 0.000 0.982 642 Q CA 2.028 57.812 55.803 -0.032 0.000 0.850 642 Q CB -0.390 28.329 28.738 -0.032 0.000 0.901 642 Q HN 0.269 nan 8.270 nan 0.000 0.422 643 S N 0.681 116.233 115.700 -0.246 0.000 2.402 643 S HA -0.102 4.370 4.470 0.004 0.000 0.229 643 S C 0.793 175.280 174.600 -0.188 0.000 1.021 643 S CA 1.130 59.156 58.200 -0.290 0.000 0.974 643 S CB 0.003 62.890 63.200 -0.522 0.000 0.800 643 S HN 0.326 nan 8.310 nan 0.000 0.484 644 D N 0.596 120.895 120.400 -0.169 0.000 2.349 644 D HA 0.165 4.808 4.640 0.004 0.000 0.214 644 D C 0.019 176.250 176.300 -0.115 0.000 1.063 644 D CA 0.089 54.003 54.000 -0.143 0.000 0.847 644 D CB 0.035 40.728 40.800 -0.178 0.000 0.933 644 D HN 0.244 nan 8.370 nan 0.000 0.513 645 K N -0.382 119.962 120.400 -0.095 0.000 3.096 645 K HA -0.134 4.188 4.320 0.004 0.000 0.266 645 K C -0.709 175.854 176.600 -0.063 0.000 1.043 645 K CA 0.127 56.371 56.287 -0.071 0.000 0.758 645 K CB -1.832 30.626 32.500 -0.069 0.000 1.260 645 K HN 0.047 nan 8.250 nan 0.000 0.481 646 V N 1.248 121.132 119.914 -0.050 0.000 2.427 646 V HA 0.136 4.259 4.120 0.004 0.000 0.286 646 V C 0.924 177.094 176.094 0.127 0.000 1.034 646 V CA -0.576 61.722 62.300 -0.003 0.000 0.893 646 V CB 1.820 33.553 31.823 -0.150 0.000 0.982 646 V HN 0.200 nan 8.190 nan 0.000 0.452 647 T N 6.410 121.002 114.554 0.062 0.000 2.928 647 T HA 0.459 4.811 4.350 0.004 0.000 0.305 647 T C -0.238 174.545 174.700 0.138 0.000 1.035 647 T CA 0.733 62.796 62.100 -0.061 0.000 1.145 647 T CB 0.161 68.814 68.868 -0.358 0.000 0.963 647 T HN 0.570 nan 8.240 nan 0.000 0.545 648 I N 2.137 122.736 120.570 0.049 0.000 2.882 648 I HA 0.591 4.764 4.170 0.004 0.000 0.298 648 I C -1.626 174.556 176.117 0.108 0.000 1.462 648 I CA -0.915 60.471 61.300 0.143 0.000 1.000 648 I CB 1.951 39.972 38.000 0.035 0.000 1.340 648 I HN 0.429 nan 8.210 nan 0.000 0.462 649 V N 4.888 124.919 119.914 0.195 0.000 2.709 649 V HA 0.465 4.588 4.120 0.004 0.000 0.308 649 V C -1.140 175.016 176.094 0.102 0.000 1.062 649 V CA -0.313 62.088 62.300 0.169 0.000 0.901 649 V CB 2.221 34.222 31.823 0.297 0.000 1.003 649 V HN 0.872 nan 8.190 nan 0.000 0.425 650 D N 3.908 124.343 120.400 0.059 0.000 2.377 650 D HA 0.162 4.804 4.640 0.004 0.000 0.245 650 D C 1.232 177.534 176.300 0.005 0.000 1.196 650 D CA 0.261 54.273 54.000 0.019 0.000 0.962 650 D CB 0.439 41.220 40.800 -0.031 0.000 1.127 650 D HN 0.727 nan 8.370 nan 0.000 0.471 651 H N -0.537 118.479 119.070 -0.090 0.000 2.495 651 H HA -0.087 4.471 4.556 0.004 0.000 0.287 651 H C 0.958 176.187 175.328 -0.166 0.000 1.033 651 H CA 1.035 56.992 56.048 -0.152 0.000 1.307 651 H CB -0.438 29.186 29.762 -0.229 0.000 1.401 651 H HN 0.498 nan 8.280 nan 0.000 0.555 652 H N 0.949 119.838 119.070 -0.301 0.000 2.299 652 H HA -0.087 4.471 4.556 0.004 0.000 0.302 652 H C 2.487 177.803 175.328 -0.021 0.000 1.078 652 H CA 1.468 57.435 56.048 -0.135 0.000 1.323 652 H CB -0.216 29.436 29.762 -0.184 0.000 1.381 652 H HN 0.393 nan 8.280 nan 0.000 0.498 653 S N 0.676 116.436 115.700 0.100 0.000 2.359 653 S HA -0.148 4.324 4.470 0.004 0.000 0.224 653 S C 2.443 177.115 174.600 0.119 0.000 1.035 653 S CA 1.318 59.577 58.200 0.097 0.000 1.018 653 S CB -0.346 62.902 63.200 0.080 0.000 0.876 653 S HN 0.469 nan 8.310 nan 0.000 0.448 654 A N 0.761 123.652 122.820 0.119 0.000 1.933 654 A HA -0.073 4.249 4.320 0.004 0.000 0.218 654 A C 2.484 180.168 177.584 0.168 0.000 1.175 654 A CA 2.402 54.527 52.037 0.146 0.000 0.628 654 A CB -1.543 17.534 19.000 0.128 0.000 0.814 654 A HN 0.811 nan 8.150 nan 0.000 0.444 655 T N -2.311 112.329 114.554 0.143 0.000 2.851 655 T HA -0.088 4.264 4.350 0.004 0.000 0.262 655 T C 1.762 176.596 174.700 0.222 0.000 1.043 655 T CA 1.279 63.488 62.100 0.181 0.000 1.140 655 T CB -0.372 68.571 68.868 0.125 0.000 0.872 655 T HN 0.586 nan 8.240 nan 0.000 0.446 656 E N 1.236 121.538 120.200 0.170 0.000 2.070 656 E HA -0.182 4.170 4.350 0.004 0.000 0.197 656 E C 2.343 179.031 176.600 0.146 0.000 1.004 656 E CA 1.543 58.030 56.400 0.145 0.000 0.805 656 E CB -0.316 29.451 29.700 0.112 0.000 0.744 656 E HN 0.508 nan 8.360 nan 0.000 0.451 657 S N -0.210 115.586 115.700 0.161 0.000 2.368 657 S HA -0.149 4.324 4.470 0.004 0.000 0.225 657 S C 1.483 176.202 174.600 0.199 0.000 1.030 657 S CA 1.087 59.383 58.200 0.159 0.000 0.999 657 S CB -0.430 62.868 63.200 0.163 0.000 0.844 657 S HN 0.401 nan 8.310 nan 0.000 0.459 658 F N 2.279 122.298 119.950 0.114 0.000 2.171 658 F HA -0.091 4.438 4.527 0.004 0.000 0.300 658 F C 1.829 177.724 175.800 0.158 0.000 1.090 658 F CA 1.020 59.107 58.000 0.145 0.000 1.293 658 F CB -0.235 38.833 39.000 0.113 0.000 1.013 658 F HN 0.103 nan 8.300 nan 0.000 0.486 659 I N 0.670 121.285 120.570 0.075 0.000 2.226 659 I HA -0.277 3.895 4.170 0.004 0.000 0.245 659 I C 2.217 178.288 176.117 -0.077 0.000 1.100 659 I CA 1.460 62.747 61.300 -0.023 0.000 1.374 659 I CB -1.206 36.850 38.000 0.094 0.000 1.057 659 I HN 0.222 nan 8.210 nan 0.000 0.413 660 K N -0.403 119.993 120.400 -0.007 0.000 2.026 660 K HA -0.253 4.070 4.320 0.004 0.000 0.208 660 K C 2.185 178.775 176.600 -0.017 0.000 1.048 660 K CA 1.632 57.919 56.287 -0.000 0.000 0.929 660 K CB -0.478 32.046 32.500 0.040 0.000 0.713 660 K HN 0.288 nan 8.250 nan 0.000 0.439 661 H N 1.163 120.164 119.070 -0.116 0.000 2.319 661 H HA -0.127 4.432 4.556 0.004 0.000 0.297 661 H C 2.037 177.246 175.328 -0.199 0.000 1.097 661 H CA 2.203 58.170 56.048 -0.135 0.000 1.285 661 H CB -0.126 29.558 29.762 -0.130 0.000 1.368 661 H HN 0.106 nan 8.280 nan 0.000 0.495 662 M N 0.012 119.314 119.600 -0.496 0.000 2.117 662 M HA -0.169 4.314 4.480 0.004 0.000 0.262 662 M C 1.811 178.050 176.300 -0.102 0.000 1.065 662 M CA 2.132 57.173 55.300 -0.431 0.000 1.114 662 M CB -0.008 32.301 32.600 -0.485 0.000 1.361 662 M HN 0.458 nan 8.290 nan 0.000 0.408 663 E N -0.120 120.015 120.200 -0.109 0.000 2.072 663 E HA -0.202 4.151 4.350 0.004 0.000 0.190 663 E C 1.689 178.284 176.600 -0.009 0.000 0.982 663 E CA 1.340 57.712 56.400 -0.046 0.000 0.803 663 E CB -0.298 29.361 29.700 -0.068 0.000 0.755 663 E HN 0.560 nan 8.360 nan 0.000 0.453 664 N N 1.114 119.779 118.700 -0.058 0.000 2.069 664 N HA -0.198 4.545 4.740 0.004 0.000 0.191 664 N C 1.698 177.171 175.510 -0.062 0.000 1.031 664 N CA 1.258 54.282 53.050 -0.042 0.000 0.852 664 N CB 0.070 38.543 38.487 -0.023 0.000 1.018 664 N HN 0.053 nan 8.380 nan 0.000 0.423 665 E N -0.486 119.609 120.200 -0.175 0.000 2.085 665 E HA -0.201 4.152 4.350 0.004 0.000 0.194 665 E C 1.886 178.411 176.600 -0.125 0.000 0.994 665 E CA 1.016 57.288 56.400 -0.212 0.000 0.801 665 E CB -0.501 28.945 29.700 -0.423 0.000 0.743 665 E HN 0.568 nan 8.360 nan 0.000 0.453 666 Y N 1.062 121.288 120.300 -0.123 0.000 2.128 666 Y HA -0.175 4.378 4.550 0.005 0.000 0.284 666 Y C 2.647 178.519 175.900 -0.048 0.000 1.154 666 Y CA 1.549 59.613 58.100 -0.060 0.000 1.149 666 Y CB -0.185 38.245 38.460 -0.049 0.000 0.976 666 Y HN -0.012 nan 8.280 nan 0.000 0.505 667 R N -1.547 119.012 120.500 0.098 0.000 2.081 667 R HA -0.161 4.182 4.340 0.004 0.000 0.235 667 R C 2.004 178.312 176.300 0.013 0.000 1.131 667 R CA 1.714 57.839 56.100 0.042 0.000 0.960 667 R CB -0.674 29.638 30.300 0.021 0.000 0.856 667 R HN 0.331 nan 8.270 nan 0.000 0.436 668 C N -1.424 117.875 119.300 -0.001 0.000 2.674 668 C HA 0.237 4.700 4.460 0.004 0.000 0.276 668 C C 2.102 177.081 174.990 -0.019 0.000 1.300 668 C CA -0.314 58.702 59.018 -0.003 0.000 1.732 668 C CB -0.238 27.510 27.740 0.014 0.000 2.076 668 C HN 0.423 nan 8.230 nan 0.000 0.548 669 R N 0.106 120.575 120.500 -0.052 0.000 2.446 669 R HA 0.250 4.593 4.340 0.004 0.000 0.254 669 R C 1.398 177.644 176.300 -0.091 0.000 0.918 669 R CA 0.804 56.860 56.100 -0.073 0.000 1.069 669 R CB 0.345 30.577 30.300 -0.114 0.000 1.194 669 R HN 0.439 nan 8.270 nan 0.000 0.534 670 G N 0.030 108.775 108.800 -0.092 0.000 2.143 670 G HA2 -0.199 3.763 3.960 0.004 0.000 0.248 670 G HA3 -0.199 3.763 3.960 0.004 0.000 0.248 670 G C 0.084 174.851 174.900 -0.221 0.000 0.991 670 G CA 0.191 45.241 45.100 -0.084 0.000 0.689 670 G HN 0.749 nan 8.290 nan 0.000 0.522 671 G N -2.510 106.017 108.800 -0.454 0.000 2.340 671 G HA2 0.542 4.505 3.960 0.004 0.000 0.298 671 G HA3 0.542 4.505 3.960 0.004 0.000 0.298 671 G C -0.912 173.625 174.900 -0.604 0.000 1.498 671 G CA 0.291 44.931 45.100 -0.766 0.000 0.847 671 G HN 1.745 nan 8.290 nan 0.000 0.594 672 C N 2.789 121.759 119.300 -0.550 0.000 2.919 672 C HA 0.689 5.151 4.460 0.004 0.000 0.337 672 C C -2.447 172.455 174.990 -0.145 0.000 1.039 672 C CA -1.345 57.524 59.018 -0.248 0.000 1.373 672 C CB 0.634 28.268 27.740 -0.176 0.000 1.843 672 C HN 0.669 nan 8.230 nan 0.000 0.493 673 P HA 0.450 nan 4.420 nan 0.000 0.271 673 P C -0.708 176.497 177.300 -0.159 0.000 1.216 673 P CA 0.436 63.190 63.100 -0.578 0.000 0.776 673 P CB 1.276 32.346 31.700 -1.050 0.000 0.881 674 A N 1.874 124.665 122.820 -0.049 0.000 2.488 674 A HA 0.399 4.721 4.320 0.004 0.000 0.295 674 A C -1.278 176.373 177.584 0.112 0.000 1.045 674 A CA -0.524 51.585 52.037 0.120 0.000 0.703 674 A CB 1.165 20.361 19.000 0.326 0.000 1.271 674 A HN 0.449 nan 8.150 nan 0.000 0.400 675 D N 2.037 122.492 120.400 0.092 0.000 2.443 675 D HA 0.182 4.824 4.640 0.004 0.000 0.221 675 D C 0.746 177.189 176.300 0.239 0.000 1.097 675 D CA -0.441 53.646 54.000 0.145 0.000 0.865 675 D CB 0.440 41.280 40.800 0.067 0.000 1.034 675 D HN 0.607 nan 8.370 nan 0.000 0.511 676 W N 3.977 125.323 121.300 0.076 0.000 2.338 676 W HA -0.224 4.439 4.660 0.005 0.000 0.304 676 W C 1.694 178.251 176.519 0.064 0.000 1.212 676 W CA 0.946 58.322 57.345 0.052 0.000 1.264 676 W CB 0.092 29.559 29.460 0.011 0.000 1.142 676 W HN 0.295 nan 8.180 nan 0.000 0.512 677 V N -0.231 120.004 119.914 0.536 0.000 2.380 677 V HA -0.330 3.793 4.120 0.004 0.000 0.251 677 V C 1.527 177.744 176.094 0.204 0.000 1.063 677 V CA 2.203 64.750 62.300 0.411 0.000 1.055 677 V CB -0.858 31.204 31.823 0.398 0.000 0.657 677 V HN 0.331 nan 8.190 nan 0.000 0.455 678 W N -1.607 119.696 121.300 0.005 0.000 2.683 678 W HA 0.237 4.900 4.660 0.004 0.000 0.267 678 W C 2.169 178.600 176.519 -0.147 0.000 1.243 678 W CA -0.063 57.251 57.345 -0.051 0.000 1.380 678 W CB -0.101 29.351 29.460 -0.014 0.000 1.063 678 W HN 0.071 nan 8.180 nan 0.000 0.599 679 I N -0.002 120.559 120.570 -0.015 0.000 2.286 679 I HA -0.090 4.082 4.170 0.004 0.000 0.245 679 I C 0.692 176.628 176.117 -0.301 0.000 1.104 679 I CA 0.813 61.978 61.300 -0.225 0.000 1.397 679 I CB -1.577 36.221 38.000 -0.337 0.000 1.072 679 I HN -0.414 nan 8.210 nan 0.000 0.417 680 V N 4.152 123.788 119.914 -0.464 0.000 2.493 680 V HA 0.030 4.153 4.120 0.004 0.000 0.292 680 V C -1.844 174.078 176.094 -0.287 0.000 1.016 680 V CA -0.880 61.127 62.300 -0.487 0.000 1.097 680 V CB -0.233 31.030 31.823 -0.932 0.000 0.947 680 V HN 0.144 nan 8.190 nan 0.000 0.479 681 P HA 0.145 nan 4.420 nan 0.000 0.270 681 P C -2.024 175.149 177.300 -0.212 0.000 1.223 681 P CA -1.116 61.861 63.100 -0.206 0.000 0.785 681 P CB 0.047 31.619 31.700 -0.214 0.000 0.923 682 P HA 0.107 nan 4.420 nan 0.000 0.257 682 P C -0.172 177.018 177.300 -0.183 0.000 1.281 682 P CA 0.719 63.706 63.100 -0.189 0.000 0.826 682 P CB 0.055 31.640 31.700 -0.193 0.000 1.237 683 M N -4.125 115.328 119.600 -0.244 0.000 2.550 683 M HA 0.553 5.036 4.480 0.004 0.000 0.292 683 M C -0.333 175.851 176.300 -0.194 0.000 1.221 683 M CA -0.573 54.599 55.300 -0.213 0.000 0.873 683 M CB 1.998 34.452 32.600 -0.242 0.000 1.727 683 M HN -0.335 nan 8.290 nan 0.000 0.459 684 S N 0.443 116.087 115.700 -0.094 0.000 3.533 684 S HA -0.184 4.288 4.470 0.004 0.000 0.347 684 S C 1.095 175.672 174.600 -0.038 0.000 1.101 684 S CA 0.861 59.045 58.200 -0.026 0.000 1.009 684 S CB -2.083 61.171 63.200 0.089 0.000 0.916 684 S HN 1.210 nan 8.310 nan 0.000 0.496 685 G N 2.190 110.949 108.800 -0.069 0.000 2.574 685 G HA2 -0.328 3.635 3.960 0.004 0.000 0.220 685 G HA3 -0.328 3.635 3.960 0.004 0.000 0.220 685 G C 1.462 176.296 174.900 -0.111 0.000 1.173 685 G CA 1.608 46.692 45.100 -0.025 0.000 0.772 685 G HN 1.279 nan 8.290 nan 0.000 0.585 686 S N 0.595 115.995 115.700 -0.501 0.000 2.522 686 S HA 0.065 4.537 4.470 0.004 0.000 0.227 686 S C 2.094 176.659 174.600 -0.059 0.000 0.986 686 S CA 0.823 58.535 58.200 -0.814 0.000 0.929 686 S CB -0.365 61.976 63.200 -1.432 0.000 0.769 686 S HN 0.733 nan 8.310 nan 0.000 0.529 687 I N 0.915 121.496 120.570 0.018 0.000 3.812 687 I HA 0.268 4.440 4.170 0.004 0.000 0.320 687 I C 0.440 176.685 176.117 0.213 0.000 1.276 687 I CA -0.306 61.074 61.300 0.134 0.000 1.164 687 I CB -0.581 37.493 38.000 0.124 0.000 1.009 687 I HN 0.217 nan 8.210 nan 0.000 0.431 688 T N -1.532 113.144 114.554 0.203 0.000 2.902 688 T HA 0.459 4.811 4.350 0.004 0.000 0.283 688 T C -1.610 173.257 174.700 0.279 0.000 1.009 688 T CA -1.919 60.312 62.100 0.217 0.000 1.051 688 T CB 1.703 70.651 68.868 0.134 0.000 0.999 688 T HN -0.062 nan 8.240 nan 0.000 0.474 689 P HA -0.014 nan 4.420 nan 0.000 0.233 689 P C 1.709 179.201 177.300 0.319 0.000 1.167 689 P CA 0.505 63.781 63.100 0.294 0.000 0.770 689 P CB -0.304 31.515 31.700 0.199 0.000 0.837 690 V N -3.794 116.264 119.914 0.240 0.000 2.515 690 V HA -0.181 3.942 4.120 0.004 0.000 0.250 690 V C 2.333 178.514 176.094 0.145 0.000 1.058 690 V CA 1.026 63.430 62.300 0.173 0.000 1.064 690 V CB -2.217 29.629 31.823 0.037 0.000 0.675 690 V HN -0.101 nan 8.190 nan 0.000 0.461 691 F N 1.898 121.838 119.950 -0.016 0.000 2.154 691 F HA -0.219 4.310 4.527 0.004 0.000 0.301 691 F C 2.440 178.378 175.800 0.229 0.000 1.087 691 F CA 2.404 60.392 58.000 -0.019 0.000 1.274 691 F CB -0.258 38.631 39.000 -0.185 0.000 1.009 691 F HN 0.292 nan 8.300 nan 0.000 0.485 692 H N -1.262 118.139 119.070 0.550 0.000 2.539 692 H HA 0.109 4.667 4.556 0.004 0.000 0.269 692 H C 0.291 175.872 175.328 0.421 0.000 0.980 692 H CA 0.114 56.448 56.048 0.476 0.000 1.152 692 H CB -0.077 29.947 29.762 0.437 0.000 1.407 692 H HN 0.231 nan 8.280 nan 0.000 0.564 693 Q N 2.241 122.331 119.800 0.484 0.000 2.360 693 Q HA 0.117 4.459 4.340 0.004 0.000 0.254 693 Q C -0.519 175.732 176.000 0.417 0.000 0.975 693 Q CA -0.307 55.729 55.803 0.387 0.000 0.912 693 Q CB 0.509 29.436 28.738 0.315 0.000 1.212 693 Q HN 0.257 nan 8.270 nan 0.000 0.452 694 E N 3.896 124.293 120.200 0.328 0.000 2.414 694 E HA 0.140 4.493 4.350 0.004 0.000 0.263 694 E C -0.406 176.347 176.600 0.254 0.000 1.000 694 E CA 0.477 57.027 56.400 0.250 0.000 0.914 694 E CB 0.655 30.486 29.700 0.219 0.000 0.948 694 E HN 0.600 nan 8.360 nan 0.000 0.444 695 M N 2.497 122.255 119.600 0.263 0.000 2.644 695 M HA 0.463 4.945 4.480 0.004 0.000 0.304 695 M C -0.851 175.580 176.300 0.217 0.000 1.215 695 M CA -0.796 54.670 55.300 0.276 0.000 0.871 695 M CB 1.685 34.488 32.600 0.338 0.000 1.740 695 M HN 0.238 nan 8.290 nan 0.000 0.464 696 L N 1.464 122.824 121.223 0.227 0.000 2.356 696 L HA 0.508 4.851 4.340 0.004 0.000 0.277 696 L C -0.677 176.273 176.870 0.132 0.000 0.996 696 L CA -0.439 54.532 54.840 0.218 0.000 0.822 696 L CB 1.789 44.044 42.059 0.326 0.000 1.256 696 L HN 0.724 nan 8.230 nan 0.000 0.413 697 N N 3.036 121.811 118.700 0.124 0.000 2.408 697 N HA 0.548 5.291 4.740 0.004 0.000 0.280 697 N C -1.727 173.847 175.510 0.107 0.000 1.002 697 N CA -0.342 52.715 53.050 0.013 0.000 0.907 697 N CB 1.430 39.946 38.487 0.047 0.000 1.161 697 N HN 0.493 nan 8.380 nan 0.000 0.488 698 Y N 0.028 120.358 120.300 0.051 0.000 2.689 698 Y HA 0.478 5.030 4.550 0.004 0.000 0.333 698 Y C -1.349 174.567 175.900 0.027 0.000 1.208 698 Y CA -1.334 56.792 58.100 0.043 0.000 1.055 698 Y CB 0.884 39.382 38.460 0.063 0.000 1.304 698 Y HN 0.222 nan 8.280 nan 0.000 0.455 699 R N 1.950 122.580 120.500 0.217 0.000 2.288 699 R HA 0.622 4.965 4.340 0.004 0.000 0.326 699 R C -1.375 175.004 176.300 0.131 0.000 0.959 699 R CA -0.501 55.660 56.100 0.101 0.000 0.834 699 R CB 1.052 31.390 30.300 0.064 0.000 1.157 699 R HN 0.643 nan 8.270 nan 0.000 0.470 700 L N 2.125 123.402 121.223 0.091 0.000 2.343 700 L HA 0.518 4.860 4.340 0.004 0.000 0.275 700 L C 0.609 177.497 176.870 0.031 0.000 1.056 700 L CA -0.797 54.091 54.840 0.079 0.000 0.804 700 L CB 1.772 43.877 42.059 0.077 0.000 1.203 700 L HN 0.605 nan 8.230 nan 0.000 0.440 701 T N -0.653 113.927 114.554 0.043 0.000 2.929 701 T HA 0.525 4.878 4.350 0.004 0.000 0.284 701 T C -2.549 172.197 174.700 0.077 0.000 1.014 701 T CA -2.171 59.947 62.100 0.029 0.000 1.051 701 T CB 1.390 70.279 68.868 0.036 0.000 1.028 701 T HN 0.231 nan 8.240 nan 0.000 0.485 702 P HA 0.283 nan 4.420 nan 0.000 0.269 702 P C -0.503 176.706 177.300 -0.151 0.000 1.217 702 P CA -0.176 62.884 63.100 -0.067 0.000 0.783 702 P CB 0.444 32.092 31.700 -0.087 0.000 0.898 703 S N 0.218 115.774 115.700 -0.240 0.000 2.570 703 S HA 0.631 5.104 4.470 0.004 0.000 0.270 703 S C -1.300 173.047 174.600 -0.421 0.000 1.149 703 S CA -0.850 57.184 58.200 -0.277 0.000 0.837 703 S CB 0.643 63.771 63.200 -0.120 0.000 1.124 703 S HN 0.114 nan 8.310 nan 0.000 0.465 704 F N 1.582 121.456 119.950 -0.126 0.000 2.411 704 F HA 0.588 5.118 4.527 0.004 0.000 0.350 704 F C 0.955 176.627 175.800 -0.212 0.000 1.114 704 F CA -0.229 57.677 58.000 -0.158 0.000 1.135 704 F CB 1.129 40.001 39.000 -0.214 0.000 1.120 704 F HN 0.494 nan 8.300 nan 0.000 0.495 705 E N 2.170 122.358 120.200 -0.021 0.000 2.320 705 E HA 0.312 4.665 4.350 0.004 0.000 0.264 705 E C -1.153 175.308 176.600 -0.232 0.000 0.923 705 E CA -0.942 55.382 56.400 -0.127 0.000 0.796 705 E CB 1.724 31.411 29.700 -0.021 0.000 1.262 705 E HN 0.411 nan 8.360 nan 0.000 0.428 706 Y N 0.643 120.959 120.300 0.027 0.000 2.298 706 Y HA 0.210 4.762 4.550 0.004 0.000 0.329 706 Y C 0.992 176.884 175.900 -0.014 0.000 1.293 706 Y CA -0.097 58.006 58.100 0.005 0.000 1.388 706 Y CB 0.832 39.284 38.460 -0.013 0.000 1.309 706 Y HN 0.240 nan 8.280 nan 0.000 0.544 707 Q N 0.176 120.055 119.800 0.131 0.000 2.456 707 Q HA 0.593 4.936 4.340 0.004 0.000 0.284 707 Q C -3.060 172.911 176.000 -0.049 0.000 1.061 707 Q CA -2.490 53.324 55.803 0.019 0.000 0.799 707 Q CB 1.551 30.278 28.738 -0.018 0.000 1.445 707 Q HN 0.282 nan 8.270 nan 0.000 0.411 708 P HA 0.107 nan 4.420 nan 0.000 0.272 708 P C -0.854 176.230 177.300 -0.360 0.000 1.223 708 P CA -0.171 62.811 63.100 -0.197 0.000 0.784 708 P CB 0.366 31.959 31.700 -0.178 0.000 0.923 709 D N 3.190 123.266 120.400 -0.540 0.000 2.488 709 D HA -0.028 4.614 4.640 0.004 0.000 0.238 709 D C -1.237 174.394 176.300 -1.116 0.000 1.138 709 D CA -0.640 52.737 54.000 -1.040 0.000 0.873 709 D CB 0.355 40.185 40.800 -1.618 0.000 1.183 709 D HN 0.261 nan 8.370 nan 0.000 0.458 710 P HA -0.087 nan 4.420 nan 0.000 0.225 710 P C 1.297 178.062 177.300 -0.892 0.000 1.156 710 P CA 0.770 63.269 63.100 -1.001 0.000 0.787 710 P CB -0.124 30.755 31.700 -1.367 0.000 0.802 711 W N 0.109 120.989 121.300 -0.701 0.000 2.525 711 W HA 0.084 4.746 4.660 0.004 0.000 0.259 711 W C 1.309 177.847 176.519 0.031 0.000 1.253 711 W CA 0.314 57.540 57.345 -0.198 0.000 1.262 711 W CB -2.050 27.467 29.460 0.094 0.000 1.122 711 W HN -0.164 nan 8.180 nan 0.000 0.607 712 N N 0.441 119.024 118.700 -0.194 0.000 2.376 712 N HA -0.065 4.678 4.740 0.004 0.000 0.177 712 N C 1.657 177.148 175.510 -0.031 0.000 1.024 712 N CA 2.185 55.204 53.050 -0.051 0.000 0.893 712 N CB -0.395 37.995 38.487 -0.160 0.000 0.980 712 N HN 0.473 nan 8.380 nan 0.000 0.439 713 T N -3.255 111.239 114.554 -0.099 0.000 3.000 713 T HA 0.038 4.390 4.350 0.004 0.000 0.248 713 T C 0.767 175.457 174.700 -0.017 0.000 1.034 713 T CA -0.130 61.932 62.100 -0.063 0.000 1.060 713 T CB -0.333 68.468 68.868 -0.112 0.000 0.983 713 T HN 0.101 nan 8.240 nan 0.000 0.482 714 H N 1.775 120.776 119.070 -0.115 0.000 3.070 714 H HA 0.358 4.917 4.556 0.004 0.000 0.313 714 H C -0.508 174.769 175.328 -0.086 0.000 0.997 714 H CA -0.039 55.925 56.048 -0.140 0.000 1.438 714 H CB 0.318 29.964 29.762 -0.194 0.000 1.455 714 H HN 0.051 nan 8.280 nan 0.000 0.575 715 V N 7.436 126.966 119.914 -0.641 0.000 2.372 715 V HA -0.023 4.100 4.120 0.004 0.000 0.261 715 V C -0.178 175.562 176.094 -0.591 0.000 1.055 715 V CA -0.351 61.711 62.300 -0.398 0.000 0.930 715 V CB -0.554 31.107 31.823 -0.269 0.000 1.031 715 V HN 0.742 nan 8.190 nan 0.000 0.479 716 W N 5.234 126.432 121.300 -0.168 0.000 2.253 716 W HA 0.257 4.920 4.660 0.004 0.000 0.322 716 W C 1.406 177.917 176.519 -0.014 0.000 1.342 716 W CA -0.286 57.067 57.345 0.013 0.000 1.218 716 W CB 0.588 30.124 29.460 0.128 0.000 1.205 716 W HN 0.520 nan 8.180 nan 0.000 0.551 717 K N 2.607 123.137 120.400 0.217 0.000 2.166 717 K HA 0.306 4.629 4.320 0.004 0.000 0.201 717 K C 0.984 177.676 176.600 0.154 0.000 1.052 717 K CA 0.790 57.152 56.287 0.125 0.000 0.969 717 K CB 0.060 32.598 32.500 0.064 0.000 0.761 717 K HN 0.718 nan 8.250 nan 0.000 0.459 718 G N 0.000 108.936 108.800 0.227 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.196 45.100 0.161 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925