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 3jx2_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.855 176.300 -0.742 0.000 0.893 299 R CA 0.000 55.809 56.100 -0.486 0.000 0.921 299 R CB 0.000 30.203 30.300 -0.162 0.000 0.687 300 F N 5.221 125.226 119.950 0.091 0.000 2.659 300 F HA 0.427 4.957 4.527 0.004 0.000 0.342 300 F C -0.414 175.425 175.800 0.065 0.000 1.168 300 F CA -0.687 57.369 58.000 0.093 0.000 1.003 300 F CB 1.763 40.793 39.000 0.050 0.000 1.267 300 F HN 0.119 nan 8.300 nan 0.000 0.463 301 L N 4.279 125.606 121.223 0.174 0.000 2.289 301 L HA 0.495 4.838 4.340 0.004 0.000 0.285 301 L C -0.216 176.719 176.870 0.109 0.000 1.049 301 L CA -0.652 54.214 54.840 0.044 0.000 0.804 301 L CB 1.562 43.505 42.059 -0.193 0.000 1.195 301 L HN 0.536 nan 8.230 nan 0.000 0.428 302 K N 2.659 123.105 120.400 0.076 0.000 2.164 302 K HA 0.636 4.959 4.320 0.004 0.000 0.258 302 K C -1.022 175.603 176.600 0.043 0.000 0.951 302 K CA -0.701 55.623 56.287 0.062 0.000 0.844 302 K CB 2.390 34.906 32.500 0.027 0.000 1.099 302 K HN 0.384 nan 8.250 nan 0.000 0.435 303 V N -0.555 119.366 119.914 0.011 0.000 2.540 303 V HA 0.533 4.655 4.120 0.004 0.000 0.302 303 V C -0.712 175.331 176.094 -0.084 0.000 1.035 303 V CA -1.009 61.287 62.300 -0.006 0.000 0.873 303 V CB 1.507 33.332 31.823 0.002 0.000 0.992 303 V HN 0.714 nan 8.190 nan 0.000 0.428 304 K N 3.352 123.704 120.400 -0.079 0.000 2.221 304 K HA 0.435 4.758 4.320 0.004 0.000 0.258 304 K C -0.666 175.839 176.600 -0.159 0.000 0.944 304 K CA -0.646 55.501 56.287 -0.234 0.000 0.823 304 K CB 1.549 33.758 32.500 -0.485 0.000 1.113 304 K HN 0.896 nan 8.250 nan 0.000 0.431 305 N N 3.857 122.460 118.700 -0.162 0.000 2.422 305 N HA 0.101 4.843 4.740 0.004 0.000 0.266 305 N C -0.358 175.122 175.510 -0.051 0.000 1.007 305 N CA -0.284 52.771 53.050 0.008 0.000 0.941 305 N CB 0.557 39.066 38.487 0.035 0.000 1.115 305 N HN 0.662 nan 8.380 nan 0.000 0.492 306 W N 1.753 123.136 121.300 0.138 0.000 3.139 306 W HA 0.200 4.862 4.660 0.003 0.000 0.260 306 W C 1.763 178.349 176.519 0.112 0.000 1.312 306 W CA -0.270 57.155 57.345 0.133 0.000 1.606 306 W CB 0.533 30.094 29.460 0.168 0.000 1.118 306 W HN 0.538 nan 8.180 nan 0.000 0.675 307 E N -0.470 119.873 120.200 0.238 0.000 2.086 307 E HA -0.094 4.258 4.350 0.004 0.000 0.190 307 E C 2.032 178.655 176.600 0.038 0.000 0.975 307 E CA 1.984 58.416 56.400 0.055 0.000 0.813 307 E CB -0.584 29.068 29.700 -0.081 0.000 0.768 307 E HN 0.330 nan 8.360 nan 0.000 0.457 308 T N -2.635 111.936 114.554 0.027 0.000 3.001 308 T HA 0.068 4.421 4.350 0.004 0.000 0.251 308 T C 0.317 174.989 174.700 -0.046 0.000 1.040 308 T CA 0.335 62.430 62.100 -0.009 0.000 0.985 308 T CB 0.367 69.229 68.868 -0.009 0.000 1.011 308 T HN -0.175 nan 8.240 nan 0.000 0.509 309 D N 0.217 120.564 120.400 -0.088 0.000 3.046 309 D HA -0.123 4.520 4.640 0.004 0.000 0.210 309 D C -0.105 176.101 176.300 -0.156 0.000 1.124 309 D CA 0.591 54.491 54.000 -0.166 0.000 0.986 309 D CB -2.117 38.605 40.800 -0.130 0.000 1.118 309 D HN 0.472 nan 8.370 nan 0.000 0.416 310 V N 1.134 120.977 119.914 -0.119 0.000 2.493 310 V HA 0.059 4.182 4.120 0.004 0.000 0.292 310 V C 0.987 176.989 176.094 -0.153 0.000 1.016 310 V CA 0.090 62.320 62.300 -0.115 0.000 1.097 310 V CB 1.322 33.090 31.823 -0.092 0.000 0.947 310 V HN -0.032 nan 8.190 nan 0.000 0.479 311 V N 7.524 127.351 119.914 -0.144 0.000 2.370 311 V HA 0.448 4.570 4.120 0.004 0.000 0.283 311 V C 0.024 176.035 176.094 -0.138 0.000 1.023 311 V CA -0.404 61.808 62.300 -0.147 0.000 0.857 311 V CB 1.406 33.154 31.823 -0.126 0.000 0.985 311 V HN 0.620 nan 8.190 nan 0.000 0.443 312 L N 3.915 125.025 121.223 -0.187 0.000 2.331 312 L HA 0.658 5.000 4.340 0.004 0.000 0.275 312 L C 0.121 176.982 176.870 -0.015 0.000 1.022 312 L CA -0.399 54.312 54.840 -0.215 0.000 0.812 312 L CB 2.149 43.778 42.059 -0.717 0.000 1.257 312 L HN 0.510 nan 8.230 nan 0.000 0.435 313 T N 0.237 114.891 114.554 0.167 0.000 2.788 313 T HA 0.175 4.528 4.350 0.004 0.000 0.296 313 T C -0.689 174.249 174.700 0.397 0.000 1.009 313 T CA -0.475 61.776 62.100 0.251 0.000 0.949 313 T CB 0.947 69.912 68.868 0.162 0.000 0.946 313 T HN 0.423 nan 8.240 nan 0.000 0.453 314 D N 2.601 123.234 120.400 0.389 0.000 2.280 314 D HA 0.184 4.827 4.640 0.004 0.000 0.243 314 D C 0.889 177.360 176.300 0.285 0.000 1.129 314 D CA -0.178 53.986 54.000 0.273 0.000 0.848 314 D CB 1.452 42.413 40.800 0.268 0.000 1.107 314 D HN 0.614 nan 8.370 nan 0.000 0.471 315 T N 0.906 115.553 114.554 0.155 0.000 2.975 315 T HA -0.003 4.350 4.350 0.004 0.000 0.257 315 T C 1.730 176.317 174.700 -0.189 0.000 1.003 315 T CA -0.269 61.841 62.100 0.017 0.000 0.932 315 T CB 0.154 69.067 68.868 0.074 0.000 1.087 315 T HN 0.271 nan 8.240 nan 0.000 0.512 316 L N 2.460 123.607 121.223 -0.127 0.000 2.313 316 L HA 0.104 4.446 4.340 0.004 0.000 0.214 316 L C 2.534 179.165 176.870 -0.397 0.000 1.119 316 L CA 1.289 56.018 54.840 -0.186 0.000 0.809 316 L CB -0.649 41.370 42.059 -0.068 0.000 0.933 316 L HN 0.493 nan 8.230 nan 0.000 0.449 317 H N -0.694 117.974 119.070 -0.670 0.000 2.518 317 H HA -0.150 4.409 4.556 0.005 0.000 0.292 317 H C 1.789 176.778 175.328 -0.566 0.000 1.068 317 H CA 1.367 56.685 56.048 -1.216 0.000 1.275 317 H CB -0.772 28.340 29.762 -1.083 0.000 1.375 317 H HN 0.435 nan 8.280 nan 0.000 0.563 318 L N 0.363 120.940 121.223 -1.077 0.000 2.450 318 L HA -0.086 4.256 4.340 0.004 0.000 0.224 318 L C 1.630 178.286 176.870 -0.357 0.000 1.149 318 L CA 0.892 55.328 54.840 -0.674 0.000 0.816 318 L CB -0.100 41.603 42.059 -0.592 0.000 0.932 318 L HN 0.127 nan 8.230 nan 0.000 0.449 319 K N -0.811 119.412 120.400 -0.296 0.000 2.358 319 K HA 0.161 4.484 4.320 0.004 0.000 0.200 319 K C 0.622 177.160 176.600 -0.104 0.000 1.030 319 K CA 0.048 56.239 56.287 -0.160 0.000 1.097 319 K CB 0.733 33.164 32.500 -0.115 0.000 0.862 319 K HN 0.002 nan 8.250 nan 0.000 0.534 320 S N 1.495 117.112 115.700 -0.137 0.000 2.528 320 S HA 0.102 4.574 4.470 0.004 0.000 0.277 320 S C 1.156 175.741 174.600 -0.026 0.000 1.297 320 S CA 0.002 58.179 58.200 -0.038 0.000 1.052 320 S CB 0.635 63.821 63.200 -0.022 0.000 0.917 320 S HN 0.428 nan 8.310 nan 0.000 0.492 321 T N 3.721 118.277 114.554 0.004 0.000 3.085 321 T HA 0.299 4.652 4.350 0.004 0.000 0.241 321 T C 0.846 175.554 174.700 0.013 0.000 0.988 321 T CA -0.268 61.833 62.100 0.001 0.000 1.117 321 T CB -0.530 68.339 68.868 0.003 0.000 0.978 321 T HN 0.510 nan 8.240 nan 0.000 0.454 322 L N 1.980 123.216 121.223 0.022 0.000 2.482 322 L HA 0.289 4.632 4.340 0.004 0.000 0.273 322 L C 0.459 177.346 176.870 0.029 0.000 1.228 322 L CA -0.082 54.770 54.840 0.021 0.000 0.827 322 L CB 0.109 42.177 42.059 0.016 0.000 1.099 322 L HN 0.302 nan 8.230 nan 0.000 0.494 323 E N -0.386 119.829 120.200 0.025 0.000 2.283 323 E HA 0.151 4.504 4.350 0.004 0.000 0.271 323 E C 0.475 177.095 176.600 0.033 0.000 1.031 323 E CA -0.042 56.376 56.400 0.030 0.000 0.868 323 E CB 1.441 31.155 29.700 0.025 0.000 1.094 323 E HN 0.718 nan 8.360 nan 0.000 0.401 324 T N -1.420 113.158 114.554 0.040 0.000 3.051 324 T HA 0.220 4.572 4.350 0.004 0.000 0.255 324 T C 1.386 176.107 174.700 0.036 0.000 1.085 324 T CA 0.390 62.515 62.100 0.041 0.000 1.109 324 T CB 0.248 69.150 68.868 0.056 0.000 0.921 324 T HN 0.760 nan 8.240 nan 0.000 0.488 325 G N 0.354 109.175 108.800 0.035 0.000 2.232 325 G HA2 -0.233 3.730 3.960 0.004 0.000 0.226 325 G HA3 -0.233 3.730 3.960 0.004 0.000 0.226 325 G C 0.291 175.214 174.900 0.039 0.000 0.996 325 G CA -0.214 44.908 45.100 0.037 0.000 0.626 325 G HN 0.729 nan 8.290 nan 0.000 0.509 326 C N 1.856 121.179 119.300 0.038 0.000 2.443 326 C HA 0.852 5.314 4.460 0.004 0.000 0.369 326 C C 1.064 176.074 174.990 0.034 0.000 1.241 326 C CA 0.610 59.649 59.018 0.036 0.000 2.413 326 C CB 0.882 28.641 27.740 0.032 0.000 2.451 326 C HN 0.942 nan 8.230 nan 0.000 0.595 327 T N -1.304 113.271 114.554 0.034 0.000 2.864 327 T HA 0.391 4.743 4.350 0.004 0.000 0.289 327 T C 0.365 175.056 174.700 -0.015 0.000 1.082 327 T CA -0.572 61.547 62.100 0.031 0.000 1.009 327 T CB 1.022 69.937 68.868 0.077 0.000 1.234 327 T HN 0.562 nan 8.240 nan 0.000 0.526 328 E N -0.468 119.685 120.200 -0.079 0.000 2.396 328 E HA -0.069 4.283 4.350 0.004 0.000 0.200 328 E C 0.978 177.379 176.600 -0.332 0.000 1.023 328 E CA 1.379 57.644 56.400 -0.226 0.000 0.857 328 E CB -0.341 29.157 29.700 -0.336 0.000 0.775 328 E HN 0.767 nan 8.360 nan 0.000 0.525 329 H N -1.420 117.653 119.070 0.006 0.000 2.874 329 H HA 0.442 5.000 4.556 0.004 0.000 0.264 329 H C -0.195 175.136 175.328 0.005 0.000 1.007 329 H CA -0.131 55.920 56.048 0.005 0.000 1.207 329 H CB 1.244 31.009 29.762 0.005 0.000 1.487 329 H HN -0.017 nan 8.280 nan 0.000 0.505 330 I N 0.263 120.889 120.570 0.092 0.000 2.743 330 I HA 0.217 4.390 4.170 0.004 0.000 0.292 330 I C -1.493 174.646 176.117 0.037 0.000 1.343 330 I CA -0.908 60.429 61.300 0.061 0.000 1.038 330 I CB 1.659 39.698 38.000 0.065 0.000 1.311 330 I HN 0.088 nan 8.210 nan 0.000 0.426 331 C N 7.792 127.108 119.300 0.027 0.000 2.281 331 C HA 0.550 5.013 4.460 0.004 0.000 0.325 331 C C 0.771 175.781 174.990 0.033 0.000 1.282 331 C CA -0.507 58.524 59.018 0.023 0.000 1.640 331 C CB 0.497 28.242 27.740 0.008 0.000 2.288 331 C HN 0.814 nan 8.230 nan 0.000 0.507 332 M N 4.809 124.433 119.600 0.041 0.000 2.560 332 M HA 0.191 4.673 4.480 0.004 0.000 0.297 332 M C 1.829 178.168 176.300 0.066 0.000 1.201 332 M CA 0.071 55.401 55.300 0.051 0.000 0.973 332 M CB -0.060 32.570 32.600 0.050 0.000 1.401 332 M HN 0.995 nan 8.290 nan 0.000 0.497 333 G N 1.425 110.262 108.800 0.062 0.000 2.499 333 G HA2 -0.227 3.736 3.960 0.004 0.000 0.221 333 G HA3 -0.227 3.736 3.960 0.004 0.000 0.221 333 G C 1.368 176.347 174.900 0.133 0.000 1.109 333 G CA 1.571 46.722 45.100 0.085 0.000 0.749 333 G HN 0.588 nan 8.290 nan 0.000 0.568 334 S N -0.569 115.204 115.700 0.122 0.000 2.593 334 S HA 0.405 4.878 4.470 0.004 0.000 0.236 334 S C 0.465 175.159 174.600 0.157 0.000 0.991 334 S CA -0.697 57.597 58.200 0.158 0.000 0.963 334 S CB 0.223 63.492 63.200 0.116 0.000 0.865 334 S HN 0.013 nan 8.310 nan 0.000 0.488 335 I N 2.630 123.279 120.570 0.133 0.000 2.416 335 I HA 0.192 4.365 4.170 0.004 0.000 0.288 335 I C 1.639 177.854 176.117 0.164 0.000 1.051 335 I CA -0.212 61.161 61.300 0.123 0.000 1.375 335 I CB 0.875 38.926 38.000 0.085 0.000 1.407 335 I HN 0.011 nan 8.210 nan 0.000 0.516 336 V N 6.755 126.780 119.914 0.184 0.000 2.358 336 V HA -0.151 3.972 4.120 0.004 0.000 0.246 336 V C 0.961 177.149 176.094 0.156 0.000 1.047 336 V CA 1.389 63.836 62.300 0.245 0.000 1.035 336 V CB -0.335 31.634 31.823 0.244 0.000 0.658 336 V HN 0.569 nan 8.190 nan 0.000 0.452 337 L N 2.410 123.693 121.223 0.100 0.000 2.495 337 L HA 0.530 4.873 4.340 0.004 0.000 0.248 337 L C -2.000 174.915 176.870 0.075 0.000 1.229 337 L CA -1.734 53.160 54.840 0.091 0.000 0.942 337 L CB 0.316 42.382 42.059 0.012 0.000 1.242 337 L HN 0.159 nan 8.230 nan 0.000 0.484 349 R N 2.812 123.312 120.500 0.000 0.000 2.604 349 R HA 0.769 5.111 4.340 0.004 0.000 0.287 349 R C 0.173 176.485 176.300 0.019 0.000 0.970 349 R CA 0.002 56.108 56.100 0.009 0.000 0.946 349 R CB 2.085 32.391 30.300 0.010 0.000 1.127 349 R HN 0.823 nan 8.270 nan 0.000 0.473 350 T N -1.298 113.271 114.554 0.024 0.000 2.918 350 T HA 0.200 4.553 4.350 0.004 0.000 0.283 350 T C 1.003 175.729 174.700 0.043 0.000 1.001 350 T CA -0.818 61.300 62.100 0.029 0.000 1.041 350 T CB 1.354 70.237 68.868 0.024 0.000 1.028 350 T HN 0.486 nan 8.240 nan 0.000 0.511 351 K N 0.771 121.197 120.400 0.044 0.000 2.127 351 K HA -0.232 4.091 4.320 0.004 0.000 0.208 351 K C 1.800 178.441 176.600 0.067 0.000 1.047 351 K CA 2.150 58.471 56.287 0.056 0.000 0.927 351 K CB -0.388 32.134 32.500 0.037 0.000 0.716 351 K HN 0.845 nan 8.250 nan 0.000 0.450 352 D N 1.087 121.518 120.400 0.050 0.000 2.108 352 D HA -0.223 4.420 4.640 0.004 0.000 0.190 352 D C 2.091 178.433 176.300 0.071 0.000 0.995 352 D CA 1.915 55.947 54.000 0.052 0.000 0.834 352 D CB -0.019 40.802 40.800 0.035 0.000 0.967 352 D HN 0.315 nan 8.370 nan 0.000 0.446 353 Q N -0.403 119.432 119.800 0.059 0.000 2.369 353 Q HA -0.087 4.255 4.340 0.004 0.000 0.206 353 Q C 2.172 178.214 176.000 0.069 0.000 0.963 353 Q CA 0.486 56.323 55.803 0.056 0.000 0.894 353 Q CB -0.240 28.521 28.738 0.038 0.000 0.965 353 Q HN 0.382 nan 8.270 nan 0.000 0.475 354 L N 0.342 121.620 121.223 0.091 0.000 2.044 354 L HA 0.012 4.355 4.340 0.004 0.000 0.205 354 L C 2.138 179.073 176.870 0.107 0.000 1.075 354 L CA 1.451 56.355 54.840 0.107 0.000 0.747 354 L CB -0.845 41.293 42.059 0.131 0.000 0.903 354 L HN 0.163 nan 8.230 nan 0.000 0.435 355 F N 1.108 121.061 119.950 0.006 0.000 2.134 355 F HA -0.083 4.447 4.527 0.004 0.000 0.299 355 F C -0.568 175.229 175.800 -0.005 0.000 1.097 355 F CA 1.291 59.275 58.000 -0.028 0.000 1.264 355 F CB -1.502 37.472 39.000 -0.042 0.000 1.001 355 F HN 0.162 nan 8.300 nan 0.000 0.479 356 P HA -0.194 nan 4.420 nan 0.000 0.215 356 P C 2.059 179.306 177.300 -0.089 0.000 1.153 356 P CA 1.772 64.842 63.100 -0.050 0.000 0.853 356 P CB -0.148 31.572 31.700 0.034 0.000 0.788 357 L N -1.303 119.898 121.223 -0.038 0.000 2.056 357 L HA -0.140 4.203 4.340 0.004 0.000 0.207 357 L C 2.528 179.411 176.870 0.021 0.000 1.078 357 L CA 1.522 56.368 54.840 0.010 0.000 0.749 357 L CB -1.248 40.834 42.059 0.039 0.000 0.901 357 L HN -0.061 nan 8.230 nan 0.000 0.433 358 A N 0.308 123.078 122.820 -0.082 0.000 1.858 358 A HA -0.269 4.054 4.320 0.004 0.000 0.216 358 A C 2.406 179.876 177.584 -0.189 0.000 1.190 358 A CA 2.074 54.035 52.037 -0.126 0.000 0.617 358 A CB -0.543 18.152 19.000 -0.507 0.000 0.827 358 A HN 0.309 nan 8.150 nan 0.000 0.443 359 K N -0.359 119.732 120.400 -0.515 0.000 2.020 359 K HA -0.256 4.067 4.320 0.004 0.000 0.212 359 K C 2.172 178.717 176.600 -0.090 0.000 1.050 359 K CA 1.934 57.974 56.287 -0.412 0.000 0.929 359 K CB -0.250 31.933 32.500 -0.527 0.000 0.714 359 K HN 0.631 nan 8.250 nan 0.000 0.443 360 E N -0.208 119.969 120.200 -0.039 0.000 2.058 360 E HA -0.236 4.117 4.350 0.004 0.000 0.194 360 E C 1.968 178.627 176.600 0.098 0.000 0.997 360 E CA 1.509 57.936 56.400 0.046 0.000 0.801 360 E CB -0.279 29.449 29.700 0.048 0.000 0.746 360 E HN 0.394 nan 8.360 nan 0.000 0.450 361 F N 1.207 121.168 119.950 0.018 0.000 2.161 361 F HA -0.164 4.365 4.527 0.004 0.000 0.300 361 F C 1.882 177.738 175.800 0.093 0.000 1.089 361 F CA 1.356 59.396 58.000 0.066 0.000 1.282 361 F CB -0.130 38.921 39.000 0.084 0.000 1.010 361 F HN 0.005 nan 8.300 nan 0.000 0.485 362 L N -0.429 120.697 121.223 -0.163 0.000 2.209 362 L HA -0.073 4.269 4.340 0.004 0.000 0.207 362 L C 2.031 178.895 176.870 -0.010 0.000 1.094 362 L CA 0.688 55.451 54.840 -0.128 0.000 0.790 362 L CB -0.738 41.406 42.059 0.142 0.000 0.932 362 L HN -0.035 nan 8.230 nan 0.000 0.447 363 D N 0.168 120.615 120.400 0.079 0.000 2.104 363 D HA -0.216 4.426 4.640 0.004 0.000 0.194 363 D C 2.224 178.537 176.300 0.023 0.000 0.994 363 D CA 1.210 55.305 54.000 0.159 0.000 0.830 363 D CB -0.117 40.871 40.800 0.313 0.000 0.959 363 D HN 0.327 nan 8.370 nan 0.000 0.452 364 Q N -0.787 118.967 119.800 -0.077 0.000 1.975 364 Q HA -0.220 4.122 4.340 0.004 0.000 0.205 364 Q C 2.139 177.947 176.000 -0.320 0.000 0.990 364 Q CA 1.432 57.157 55.803 -0.130 0.000 0.845 364 Q CB -0.388 28.321 28.738 -0.048 0.000 0.913 364 Q HN 0.349 nan 8.270 nan 0.000 0.420 365 Y N 0.189 120.009 120.300 -0.799 0.000 2.069 365 Y HA -0.341 4.212 4.550 0.004 0.000 0.278 365 Y C 1.870 177.299 175.900 -0.785 0.000 1.175 365 Y CA 1.825 59.194 58.100 -1.219 0.000 1.134 365 Y CB -0.723 36.967 38.460 -1.284 0.000 0.965 365 Y HN 0.174 nan 8.280 nan 0.000 0.498 366 Y N -0.456 119.416 120.300 -0.715 0.000 2.242 366 Y HA -0.214 4.339 4.550 0.004 0.000 0.291 366 Y C 2.821 178.456 175.900 -0.441 0.000 1.137 366 Y CA 1.624 59.284 58.100 -0.734 0.000 1.181 366 Y CB -0.502 37.389 38.460 -0.949 0.000 0.989 366 Y HN 0.070 nan 8.280 nan 0.000 0.527 367 S N -0.352 115.284 115.700 -0.106 0.000 2.365 367 S HA -0.283 4.190 4.470 0.004 0.000 0.225 367 S C 2.283 176.798 174.600 -0.141 0.000 1.039 367 S CA 1.747 59.906 58.200 -0.069 0.000 1.033 367 S CB -0.751 62.381 63.200 -0.114 0.000 0.887 367 S HN 0.656 nan 8.310 nan 0.000 0.447 368 S N 2.469 118.039 115.700 -0.216 0.000 2.382 368 S HA -0.083 4.389 4.470 0.004 0.000 0.228 368 S C 1.797 176.294 174.600 -0.171 0.000 1.027 368 S CA 1.225 59.343 58.200 -0.137 0.000 0.991 368 S CB -0.894 62.257 63.200 -0.081 0.000 0.823 368 S HN 0.715 nan 8.310 nan 0.000 0.469 369 I N -1.584 118.767 120.570 -0.364 0.000 3.646 369 I HA 0.317 4.490 4.170 0.004 0.000 0.301 369 I C 0.167 176.179 176.117 -0.175 0.000 1.276 369 I CA -0.141 60.974 61.300 -0.309 0.000 1.254 369 I CB -0.752 36.930 38.000 -0.530 0.000 1.020 369 I HN 0.078 nan 8.210 nan 0.000 0.473 370 K N 1.480 121.807 120.400 -0.122 0.000 3.096 370 K HA -0.148 4.175 4.320 0.004 0.000 0.266 370 K C -0.045 176.548 176.600 -0.013 0.000 1.043 370 K CA 0.338 56.597 56.287 -0.046 0.000 0.758 370 K CB -1.060 31.421 32.500 -0.032 0.000 1.260 370 K HN 0.485 nan 8.250 nan 0.000 0.481 371 R N 0.049 120.551 120.500 0.002 0.000 2.629 371 R HA 0.147 4.490 4.340 0.004 0.000 0.408 371 R C -0.158 176.177 176.300 0.059 0.000 1.057 371 R CA -0.376 55.760 56.100 0.060 0.000 1.119 371 R CB -0.028 30.361 30.300 0.149 0.000 1.403 371 R HN 0.183 nan 8.270 nan 0.000 0.576 372 F N 1.396 121.305 119.950 -0.069 0.000 2.578 372 F HA 0.249 4.779 4.527 0.005 0.000 0.381 372 F C 1.428 177.265 175.800 0.063 0.000 1.069 372 F CA 1.786 59.753 58.000 -0.055 0.000 1.231 372 F CB 0.649 39.611 39.000 -0.064 0.000 1.086 372 F HN 0.532 nan 8.300 nan 0.000 0.564 373 G N 3.061 111.688 108.800 -0.289 0.000 2.176 373 G HA2 -0.290 3.673 3.960 0.004 0.000 0.253 373 G HA3 -0.290 3.673 3.960 0.004 0.000 0.253 373 G C 0.308 175.113 174.900 -0.158 0.000 0.979 373 G CA 0.242 45.183 45.100 -0.265 0.000 0.641 373 G HN 1.168 nan 8.290 nan 0.000 0.530 374 S N -0.256 115.376 115.700 -0.113 0.000 2.589 374 S HA 0.445 4.918 4.470 0.004 0.000 0.265 374 S C 1.409 175.921 174.600 -0.147 0.000 1.342 374 S CA 0.692 58.834 58.200 -0.098 0.000 1.005 374 S CB 1.711 64.876 63.200 -0.059 0.000 0.909 374 S HN 0.579 nan 8.310 nan 0.000 0.555 375 K N 1.082 121.420 120.400 -0.103 0.000 2.044 375 K HA -0.190 4.132 4.320 0.004 0.000 0.210 375 K C 2.212 178.739 176.600 -0.121 0.000 1.049 375 K CA 1.577 57.801 56.287 -0.104 0.000 0.927 375 K CB -0.940 31.523 32.500 -0.062 0.000 0.713 375 K HN 0.787 nan 8.250 nan 0.000 0.443 376 A N 0.355 123.119 122.820 -0.094 0.000 1.972 376 A HA -0.217 4.105 4.320 0.004 0.000 0.219 376 A C 2.073 179.502 177.584 -0.257 0.000 1.169 376 A CA 1.723 53.718 52.037 -0.070 0.000 0.635 376 A CB -0.855 18.178 19.000 0.056 0.000 0.810 376 A HN 0.654 nan 8.150 nan 0.000 0.446 377 H N -1.388 117.254 119.070 -0.713 0.000 2.307 377 H HA -0.078 4.481 4.556 0.004 0.000 0.303 377 H C 1.931 176.904 175.328 -0.590 0.000 1.073 377 H CA 1.399 56.700 56.048 -1.246 0.000 1.338 377 H CB -0.072 28.977 29.762 -1.188 0.000 1.389 377 H HN 0.305 nan 8.280 nan 0.000 0.503 378 M N 1.068 120.365 119.600 -0.505 0.000 2.159 378 M HA -0.143 4.340 4.480 0.004 0.000 0.263 378 M C 1.528 177.690 176.300 -0.231 0.000 1.063 378 M CA 1.101 56.154 55.300 -0.410 0.000 1.110 378 M CB -0.775 31.643 32.600 -0.303 0.000 1.374 378 M HN 0.337 nan 8.290 nan 0.000 0.411 379 D N -0.421 119.880 120.400 -0.165 0.000 2.117 379 D HA -0.131 4.511 4.640 0.004 0.000 0.198 379 D C 2.135 178.411 176.300 -0.040 0.000 0.982 379 D CA 1.024 54.975 54.000 -0.081 0.000 0.828 379 D CB -0.204 40.569 40.800 -0.045 0.000 0.967 379 D HN 0.171 nan 8.370 nan 0.000 0.464 380 R N 0.660 121.141 120.500 -0.032 0.000 2.075 380 R HA 0.036 4.379 4.340 0.004 0.000 0.232 380 R C 2.283 178.620 176.300 0.061 0.000 1.126 380 R CA 0.748 56.889 56.100 0.068 0.000 0.963 380 R CB -0.761 29.664 30.300 0.208 0.000 0.858 380 R HN 0.150 nan 8.270 nan 0.000 0.435 381 L N 0.407 121.627 121.223 -0.006 0.000 1.990 381 L HA -0.230 4.113 4.340 0.004 0.000 0.213 381 L C 2.538 179.477 176.870 0.115 0.000 1.072 381 L CA 2.224 57.093 54.840 0.050 0.000 0.755 381 L CB -0.609 41.410 42.059 -0.067 0.000 0.889 381 L HN 0.441 nan 8.230 nan 0.000 0.432 382 E N 0.120 120.323 120.200 0.005 0.000 2.070 382 E HA -0.322 4.031 4.350 0.004 0.000 0.197 382 E C 2.078 178.676 176.600 -0.004 0.000 1.004 382 E CA 1.851 58.235 56.400 -0.025 0.000 0.805 382 E CB -0.055 29.612 29.700 -0.056 0.000 0.744 382 E HN 0.470 nan 8.360 nan 0.000 0.451 383 E N -0.109 120.104 120.200 0.020 0.000 2.077 383 E HA -0.172 4.180 4.350 0.004 0.000 0.193 383 E C 2.120 178.756 176.600 0.059 0.000 0.989 383 E CA 1.369 57.791 56.400 0.037 0.000 0.800 383 E CB 0.087 29.819 29.700 0.053 0.000 0.746 383 E HN 0.195 nan 8.360 nan 0.000 0.452 384 V N 1.999 121.959 119.914 0.076 0.000 2.307 384 V HA -0.282 3.840 4.120 0.004 0.000 0.245 384 V C 2.455 178.608 176.094 0.097 0.000 1.045 384 V CA 2.052 64.374 62.300 0.037 0.000 1.024 384 V CB -0.935 30.813 31.823 -0.126 0.000 0.651 384 V HN 0.451 nan 8.190 nan 0.000 0.449 385 N N 0.104 118.910 118.700 0.176 0.000 2.021 385 N HA -0.283 4.460 4.740 0.004 0.000 0.198 385 N C 1.992 177.426 175.510 -0.127 0.000 1.041 385 N CA 1.909 54.860 53.050 -0.165 0.000 0.862 385 N CB -0.074 38.120 38.487 -0.488 0.000 1.048 385 N HN 0.465 nan 8.380 nan 0.000 0.427 386 K N 0.660 121.017 120.400 -0.072 0.000 2.032 386 K HA -0.185 4.138 4.320 0.004 0.000 0.209 386 K C 2.046 178.643 176.600 -0.005 0.000 1.048 386 K CA 1.304 57.563 56.287 -0.047 0.000 0.927 386 K CB -0.183 32.301 32.500 -0.026 0.000 0.712 386 K HN 0.333 nan 8.250 nan 0.000 0.441 387 E N 0.880 121.100 120.200 0.034 0.000 2.077 387 E HA -0.186 4.167 4.350 0.004 0.000 0.193 387 E C 1.980 178.631 176.600 0.084 0.000 0.989 387 E CA 0.930 57.373 56.400 0.072 0.000 0.800 387 E CB 0.015 29.788 29.700 0.122 0.000 0.746 387 E HN 0.238 nan 8.360 nan 0.000 0.452 388 I N 1.554 122.176 120.570 0.088 0.000 2.113 388 I HA -0.311 3.862 4.170 0.004 0.000 0.238 388 I C 2.613 178.758 176.117 0.047 0.000 1.070 388 I CA 1.845 63.204 61.300 0.099 0.000 1.332 388 I CB -0.566 37.511 38.000 0.128 0.000 1.044 388 I HN 0.251 nan 8.210 nan 0.000 0.402 389 E N 0.408 120.609 120.200 0.001 0.000 2.204 389 E HA -0.220 4.132 4.350 0.004 0.000 0.195 389 E C 2.109 178.707 176.600 -0.003 0.000 0.990 389 E CA 1.577 57.968 56.400 -0.015 0.000 0.821 389 E CB -0.268 29.400 29.700 -0.054 0.000 0.750 389 E HN 0.409 nan 8.360 nan 0.000 0.477 390 S N 0.663 116.365 115.700 0.005 0.000 2.388 390 S HA -0.085 4.387 4.470 0.004 0.000 0.223 390 S C 2.148 176.759 174.600 0.019 0.000 1.034 390 S CA 1.545 59.750 58.200 0.009 0.000 0.963 390 S CB -0.171 63.035 63.200 0.010 0.000 0.827 390 S HN 0.523 nan 8.310 nan 0.000 0.481 391 T N -3.249 111.325 114.554 0.033 0.000 2.975 391 T HA 0.372 4.724 4.350 0.004 0.000 0.257 391 T C 0.765 175.488 174.700 0.039 0.000 1.003 391 T CA 0.889 63.010 62.100 0.035 0.000 0.932 391 T CB 0.022 68.916 68.868 0.044 0.000 1.087 391 T HN 0.357 nan 8.240 nan 0.000 0.512 392 S N -0.488 115.242 115.700 0.051 0.000 2.765 392 S HA -0.145 4.328 4.470 0.004 0.000 0.266 392 S C 0.315 174.963 174.600 0.080 0.000 1.302 392 S CA 1.379 59.612 58.200 0.055 0.000 1.274 392 S CB -2.097 61.122 63.200 0.033 0.000 1.559 392 S HN 0.983 nan 8.310 nan 0.000 0.658 393 T N -0.548 114.068 114.554 0.104 0.000 2.618 393 T HA 0.762 5.114 4.350 0.004 0.000 0.286 393 T C -1.774 173.081 174.700 0.259 0.000 1.027 393 T CA 0.023 62.200 62.100 0.128 0.000 1.063 393 T CB 1.535 70.416 68.868 0.021 0.000 1.440 393 T HN 0.724 nan 8.240 nan 0.000 0.505 394 Y N -0.767 119.542 120.300 0.016 0.000 2.689 394 Y HA 0.768 5.320 4.550 0.004 0.000 0.333 394 Y C -1.653 174.266 175.900 0.032 0.000 1.208 394 Y CA -1.261 56.862 58.100 0.038 0.000 1.055 394 Y CB 0.951 39.454 38.460 0.073 0.000 1.304 394 Y HN 0.347 nan 8.280 nan 0.000 0.455 395 Q N 2.358 122.195 119.800 0.062 0.000 2.316 395 Q HA 0.460 4.802 4.340 0.004 0.000 0.264 395 Q C -0.928 175.101 176.000 0.047 0.000 0.987 395 Q CA -0.752 55.037 55.803 -0.023 0.000 0.852 395 Q CB 2.715 31.477 28.738 0.041 0.000 1.287 395 Q HN 0.795 nan 8.270 nan 0.000 0.448 396 L N 2.740 123.948 121.223 -0.025 0.000 2.380 396 L HA 0.171 4.514 4.340 0.004 0.000 0.273 396 L C 0.810 177.714 176.870 0.057 0.000 1.138 396 L CA -0.388 54.487 54.840 0.058 0.000 0.832 396 L CB 0.405 42.472 42.059 0.014 0.000 1.124 396 L HN 0.244 nan 8.230 nan 0.000 0.454 397 K N 1.989 122.431 120.400 0.070 0.000 2.336 397 K HA -0.030 4.293 4.320 0.004 0.000 0.262 397 K C 0.554 177.143 176.600 -0.018 0.000 0.992 397 K CA -0.195 56.108 56.287 0.027 0.000 0.927 397 K CB 0.513 33.027 32.500 0.024 0.000 0.956 397 K HN 0.469 nan 8.250 nan 0.000 0.495 398 D N 0.818 121.209 120.400 -0.016 0.000 2.149 398 D HA -0.140 4.503 4.640 0.004 0.000 0.198 398 D C 1.661 177.934 176.300 -0.045 0.000 0.990 398 D CA 1.928 55.908 54.000 -0.033 0.000 0.839 398 D CB -0.113 40.677 40.800 -0.017 0.000 0.948 398 D HN 0.716 nan 8.370 nan 0.000 0.460 399 T N -1.466 113.058 114.554 -0.050 0.000 2.904 399 T HA -0.059 4.294 4.350 0.004 0.000 0.267 399 T C 1.796 176.403 174.700 -0.156 0.000 1.059 399 T CA 0.836 62.905 62.100 -0.051 0.000 1.137 399 T CB -0.207 68.661 68.868 -0.000 0.000 0.879 399 T HN 0.171 nan 8.240 nan 0.000 0.467 400 E N 0.631 120.663 120.200 -0.279 0.000 2.158 400 E HA 0.117 4.470 4.350 0.004 0.000 0.191 400 E C 1.990 178.622 176.600 0.053 0.000 0.982 400 E CA 0.456 56.683 56.400 -0.288 0.000 0.823 400 E CB -0.197 29.405 29.700 -0.163 0.000 0.766 400 E HN 0.281 nan 8.360 nan 0.000 0.468 401 L N 1.048 122.250 121.223 -0.036 0.000 2.027 401 L HA -0.136 4.206 4.340 0.004 0.000 0.206 401 L C 2.043 178.868 176.870 -0.076 0.000 1.074 401 L CA 1.459 56.231 54.840 -0.114 0.000 0.745 401 L CB -0.173 41.775 42.059 -0.185 0.000 0.898 401 L HN 0.116 nan 8.230 nan 0.000 0.433 402 I N -1.489 119.063 120.570 -0.031 0.000 2.151 402 I HA -0.379 3.794 4.170 0.004 0.000 0.243 402 I C 2.407 178.594 176.117 0.117 0.000 1.080 402 I CA 1.995 63.301 61.300 0.011 0.000 1.339 402 I CB -0.451 37.558 38.000 0.016 0.000 1.039 402 I HN 0.403 nan 8.210 nan 0.000 0.409 403 Y N 1.389 121.730 120.300 0.068 0.000 2.184 403 Y HA -0.100 4.453 4.550 0.004 0.000 0.290 403 Y C 2.386 178.453 175.900 0.278 0.000 1.129 403 Y CA 1.563 59.784 58.100 0.202 0.000 1.144 403 Y CB -0.791 37.747 38.460 0.131 0.000 0.995 403 Y HN 0.056 nan 8.280 nan 0.000 0.513 404 G N 0.097 109.065 108.800 0.279 0.000 2.418 404 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 404 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 404 G C 1.762 176.622 174.900 -0.068 0.000 1.158 404 G CA 0.965 46.141 45.100 0.126 0.000 0.771 404 G HN 0.610 nan 8.290 nan 0.000 0.545 405 A N 0.584 123.357 122.820 -0.078 0.000 1.929 405 A HA 0.094 4.416 4.320 0.004 0.000 0.216 405 A C 2.287 179.904 177.584 0.056 0.000 1.176 405 A CA 1.763 53.747 52.037 -0.089 0.000 0.628 405 A CB -0.274 18.676 19.000 -0.084 0.000 0.816 405 A HN 0.360 nan 8.150 nan 0.000 0.444 406 K N -1.157 119.313 120.400 0.117 0.000 2.057 406 K HA -0.181 4.141 4.320 0.004 0.000 0.207 406 K C 1.945 178.621 176.600 0.126 0.000 1.049 406 K CA 1.816 58.254 56.287 0.251 0.000 0.931 406 K CB -0.318 32.361 32.500 0.298 0.000 0.714 406 K HN 0.631 nan 8.250 nan 0.000 0.440 407 H N 0.035 119.026 119.070 -0.132 0.000 2.389 407 H HA 0.006 4.565 4.556 0.004 0.000 0.299 407 H C 1.939 177.151 175.328 -0.194 0.000 1.081 407 H CA 1.297 57.172 56.048 -0.288 0.000 1.345 407 H CB -0.170 29.323 29.762 -0.448 0.000 1.393 407 H HN 0.262 nan 8.280 nan 0.000 0.520 408 A N 0.564 123.321 122.820 -0.105 0.000 1.917 408 A HA -0.242 4.081 4.320 0.004 0.000 0.219 408 A C 2.092 179.706 177.584 0.051 0.000 1.182 408 A CA 1.747 53.643 52.037 -0.235 0.000 0.633 408 A CB -1.051 17.462 19.000 -0.811 0.000 0.819 408 A HN 0.633 nan 8.150 nan 0.000 0.448 409 W N 0.651 121.934 121.300 -0.029 0.000 2.379 409 W HA -0.078 4.585 4.660 0.004 0.000 0.307 409 W C 2.360 178.831 176.519 -0.080 0.000 1.200 409 W CA 1.391 58.745 57.345 0.016 0.000 1.297 409 W CB -0.738 28.738 29.460 0.026 0.000 1.140 409 W HN 0.360 nan 8.180 nan 0.000 0.507 410 R N 0.247 120.662 120.500 -0.143 0.000 2.117 410 R HA -0.199 4.143 4.340 0.004 0.000 0.243 410 R C 1.487 177.619 176.300 -0.280 0.000 1.143 410 R CA 1.839 57.618 56.100 -0.536 0.000 0.968 410 R CB -0.481 29.077 30.300 -1.236 0.000 0.863 410 R HN 0.106 nan 8.270 nan 0.000 0.444 411 N N 0.039 118.640 118.700 -0.165 0.000 2.398 411 N HA 0.029 4.772 4.740 0.004 0.000 0.188 411 N C -0.417 175.067 175.510 -0.044 0.000 1.122 411 N CA 0.517 53.505 53.050 -0.103 0.000 0.866 411 N CB 0.542 38.981 38.487 -0.081 0.000 0.970 411 N HN 0.139 nan 8.380 nan 0.000 0.462 412 A N 1.083 123.926 122.820 0.038 0.000 2.541 412 A HA 0.152 4.475 4.320 0.004 0.000 0.293 412 A C 1.383 178.981 177.584 0.024 0.000 1.307 412 A CA -0.144 51.927 52.037 0.056 0.000 0.978 412 A CB -0.240 18.850 19.000 0.149 0.000 1.111 412 A HN 0.275 nan 8.150 nan 0.000 0.535 413 S N 2.566 118.240 115.700 -0.043 0.000 2.481 413 S HA -0.080 4.392 4.470 0.004 0.000 0.231 413 S C 1.367 175.952 174.600 -0.025 0.000 0.996 413 S CA 0.645 58.822 58.200 -0.037 0.000 0.942 413 S CB -0.140 63.000 63.200 -0.100 0.000 0.768 413 S HN 0.746 nan 8.310 nan 0.000 0.520 414 R N -0.172 120.291 120.500 -0.062 0.000 2.334 414 R HA 0.271 4.613 4.340 0.004 0.000 0.220 414 R C -0.029 176.304 176.300 0.054 0.000 0.917 414 R CA -0.044 56.047 56.100 -0.015 0.000 1.073 414 R CB -0.091 30.082 30.300 -0.211 0.000 1.056 414 R HN 0.423 nan 8.270 nan 0.000 0.506 415 C N 0.452 119.767 119.300 0.024 0.000 2.264 415 C HA 0.249 4.712 4.460 0.004 0.000 0.324 415 C C 1.808 176.766 174.990 -0.052 0.000 1.267 415 C CA -0.703 58.348 59.018 0.054 0.000 1.618 415 C CB 0.587 28.434 27.740 0.179 0.000 2.278 415 C HN 0.274 nan 8.230 nan 0.000 0.499 416 V N 5.898 125.727 119.914 -0.142 0.000 3.380 416 V HA 0.165 4.288 4.120 0.004 0.000 0.268 416 V C 1.857 177.953 176.094 0.004 0.000 1.168 416 V CA 2.247 64.352 62.300 -0.325 0.000 1.156 416 V CB -0.132 31.523 31.823 -0.280 0.000 0.785 416 V HN 1.080 nan 8.190 nan 0.000 0.487 417 G N -0.746 108.116 108.800 0.104 0.000 3.233 417 G HA2 0.009 3.971 3.960 0.004 0.000 0.227 417 G HA3 0.009 3.971 3.960 0.004 0.000 0.227 417 G C 1.323 176.268 174.900 0.075 0.000 1.175 417 G CA -0.292 44.889 45.100 0.136 0.000 0.781 417 G HN 0.449 nan 8.290 nan 0.000 0.542 418 R N -0.189 120.314 120.500 0.004 0.000 2.316 418 R HA 0.188 4.531 4.340 0.004 0.000 0.202 418 R C 1.988 177.817 176.300 -0.786 0.000 1.029 418 R CA -0.012 55.829 56.100 -0.431 0.000 1.018 418 R CB -0.159 30.010 30.300 -0.218 0.000 0.888 418 R HN 0.418 nan 8.270 nan 0.000 0.471 419 I N 1.005 121.214 120.570 -0.602 0.000 2.657 419 I HA -0.265 3.908 4.170 0.004 0.000 0.261 419 I C 1.407 177.311 176.117 -0.355 0.000 1.212 419 I CA 1.259 62.262 61.300 -0.495 0.000 1.453 419 I CB 0.184 38.133 38.000 -0.084 0.000 1.092 419 I HN 0.176 nan 8.210 nan 0.000 0.452 420 Q N 0.444 119.991 119.800 -0.423 0.000 2.425 420 Q HA -0.124 4.218 4.340 0.004 0.000 0.204 420 Q C 1.670 177.172 176.000 -0.831 0.000 0.933 420 Q CA 0.690 56.237 55.803 -0.428 0.000 0.939 420 Q CB -0.310 28.316 28.738 -0.187 0.000 1.044 420 Q HN 0.801 nan 8.270 nan 0.000 0.513 421 W N 1.316 121.879 121.300 -1.229 0.000 2.305 421 W HA -0.257 4.405 4.660 0.004 0.000 0.308 421 W C 1.373 177.572 176.519 -0.533 0.000 1.226 421 W CA 1.663 58.216 57.345 -1.320 0.000 1.253 421 W CB -1.346 27.495 29.460 -1.031 0.000 1.146 421 W HN 0.194 nan 8.180 nan 0.000 0.507 422 S N 0.982 115.758 115.700 -1.539 0.000 2.507 422 S HA -0.044 4.429 4.470 0.004 0.000 0.235 422 S C 0.520 174.821 174.600 -0.498 0.000 0.988 422 S CA 0.623 58.081 58.200 -1.237 0.000 0.944 422 S CB -0.387 62.031 63.200 -1.304 0.000 0.762 422 S HN 0.167 nan 8.310 nan 0.000 0.526 423 K N 1.371 121.584 120.400 -0.311 0.000 2.354 423 K HA 0.648 4.971 4.320 0.004 0.000 0.257 423 K C -1.237 175.422 176.600 0.098 0.000 1.062 423 K CA -0.255 55.987 56.287 -0.076 0.000 0.971 423 K CB 1.337 33.829 32.500 -0.014 0.000 1.305 423 K HN 0.272 nan 8.250 nan 0.000 0.449 424 L N 1.472 122.741 121.223 0.076 0.000 2.588 424 L HA 0.346 4.689 4.340 0.004 0.000 0.263 424 L C -1.804 175.049 176.870 -0.029 0.000 0.935 424 L CA -0.465 54.459 54.840 0.141 0.000 0.891 424 L CB 2.194 44.421 42.059 0.280 0.000 1.318 424 L HN 0.346 nan 8.230 nan 0.000 0.409 425 Q N 3.196 122.925 119.800 -0.120 0.000 2.390 425 Q HA 0.560 4.903 4.340 0.004 0.000 0.249 425 Q C -1.528 174.103 176.000 -0.614 0.000 0.996 425 Q CA -0.213 55.340 55.803 -0.417 0.000 0.899 425 Q CB 1.201 29.639 28.738 -0.500 0.000 1.216 425 Q HN 0.525 nan 8.270 nan 0.000 0.465 426 V N 6.012 125.598 119.914 -0.548 0.000 2.364 426 V HA 0.390 4.513 4.120 0.004 0.000 0.272 426 V C -0.529 175.220 176.094 -0.576 0.000 1.036 426 V CA -0.437 61.601 62.300 -0.436 0.000 0.880 426 V CB 0.046 31.733 31.823 -0.228 0.000 0.991 426 V HN 0.578 nan 8.190 nan 0.000 0.460 427 F N 2.599 122.432 119.950 -0.196 0.000 2.427 427 F HA 0.415 4.945 4.527 0.004 0.000 0.346 427 F C 0.396 176.042 175.800 -0.257 0.000 1.120 427 F CA -1.179 56.705 58.000 -0.193 0.000 1.033 427 F CB 1.262 40.164 39.000 -0.163 0.000 1.126 427 F HN 0.404 nan 8.300 nan 0.000 0.462 428 D N 2.871 123.248 120.400 -0.037 0.000 2.380 428 D HA 0.420 5.062 4.640 0.004 0.000 0.230 428 D C -0.016 176.085 176.300 -0.331 0.000 1.154 428 D CA -0.014 53.877 54.000 -0.181 0.000 0.859 428 D CB 1.288 42.031 40.800 -0.096 0.000 1.045 428 D HN 0.621 nan 8.370 nan 0.000 0.495 429 A N 4.576 127.003 122.820 -0.655 0.000 2.630 429 A HA 0.164 4.487 4.320 0.004 0.000 0.290 429 A C 1.558 178.835 177.584 -0.511 0.000 1.267 429 A CA -0.384 51.009 52.037 -1.073 0.000 0.950 429 A CB -0.012 17.826 19.000 -1.937 0.000 1.144 429 A HN 0.545 nan 8.150 nan 0.000 0.527 430 R N 0.467 120.796 120.500 -0.286 0.000 2.280 430 R HA -0.085 4.257 4.340 0.004 0.000 0.207 430 R C 0.599 176.847 176.300 -0.087 0.000 1.043 430 R CA 1.236 57.242 56.100 -0.156 0.000 1.006 430 R CB -0.013 30.244 30.300 -0.071 0.000 0.885 430 R HN 0.673 nan 8.270 nan 0.000 0.467 431 D N -0.797 119.585 120.400 -0.031 0.000 2.340 431 D HA -0.055 4.587 4.640 0.004 0.000 0.220 431 D C 0.370 176.741 176.300 0.117 0.000 1.039 431 D CA -0.233 53.802 54.000 0.057 0.000 0.866 431 D CB -0.369 40.491 40.800 0.099 0.000 0.913 431 D HN 0.014 nan 8.370 nan 0.000 0.523 432 C N 0.935 120.293 119.300 0.097 0.000 2.605 432 C HA 0.554 5.016 4.460 0.004 0.000 0.404 432 C C 1.725 176.867 174.990 0.253 0.000 1.284 432 C CA 0.634 59.800 59.018 0.246 0.000 2.199 432 C CB 0.288 28.236 27.740 0.348 0.000 2.647 432 C HN 0.563 nan 8.230 nan 0.000 0.604 433 T N 0.125 114.897 114.554 0.364 0.000 3.028 433 T HA 0.266 4.618 4.350 0.004 0.000 0.262 433 T C 0.285 175.195 174.700 0.348 0.000 0.916 433 T CA 0.652 62.997 62.100 0.409 0.000 0.873 433 T CB -0.215 68.801 68.868 0.248 0.000 1.232 433 T HN 0.977 nan 8.240 nan 0.000 0.529 434 T N -1.733 113.005 114.554 0.307 0.000 2.865 434 T HA 0.802 5.155 4.350 0.004 0.000 0.294 434 T C 1.418 176.227 174.700 0.181 0.000 1.119 434 T CA -0.120 62.102 62.100 0.202 0.000 1.007 434 T CB 1.423 70.413 68.868 0.205 0.000 1.225 434 T HN 0.133 nan 8.240 nan 0.000 0.515 435 A N 0.192 123.085 122.820 0.121 0.000 1.933 435 A HA -0.031 4.291 4.320 0.004 0.000 0.218 435 A C 1.996 179.562 177.584 -0.032 0.000 1.175 435 A CA 1.951 54.022 52.037 0.057 0.000 0.628 435 A CB -1.525 17.556 19.000 0.135 0.000 0.814 435 A HN 1.013 nan 8.150 nan 0.000 0.444 436 H N -0.848 118.287 119.070 0.108 0.000 2.389 436 H HA 0.001 4.559 4.556 0.004 0.000 0.299 436 H C 2.382 177.733 175.328 0.038 0.000 1.081 436 H CA 1.435 57.511 56.048 0.047 0.000 1.345 436 H CB -0.226 29.645 29.762 0.182 0.000 1.393 436 H HN 0.494 nan 8.280 nan 0.000 0.520 437 G N 0.197 109.135 108.800 0.230 0.000 2.446 437 G HA2 -0.301 3.662 3.960 0.004 0.000 0.217 437 G HA3 -0.301 3.662 3.960 0.004 0.000 0.217 437 G C 1.613 176.694 174.900 0.303 0.000 1.168 437 G CA 1.192 46.438 45.100 0.244 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.551 438 M N -0.572 119.157 119.600 0.215 0.000 2.086 438 M HA 0.075 4.557 4.480 0.004 0.000 0.261 438 M C 2.321 178.706 176.300 0.142 0.000 1.067 438 M CA 1.205 56.593 55.300 0.147 0.000 1.116 438 M CB -0.480 31.978 32.600 -0.237 0.000 1.348 438 M HN 0.299 nan 8.290 nan 0.000 0.407 439 F N 1.207 120.957 119.950 -0.333 0.000 2.087 439 F HA -0.387 4.143 4.527 0.004 0.000 0.299 439 F C 2.172 177.877 175.800 -0.158 0.000 1.100 439 F CA 1.843 59.581 58.000 -0.436 0.000 1.226 439 F CB -0.153 38.279 39.000 -0.947 0.000 0.983 439 F HN 0.221 nan 8.300 nan 0.000 0.479 440 N N -0.425 118.159 118.700 -0.194 0.000 2.084 440 N HA -0.259 4.484 4.740 0.004 0.000 0.190 440 N C 1.726 177.116 175.510 -0.199 0.000 1.030 440 N CA 1.912 54.772 53.050 -0.316 0.000 0.849 440 N CB -0.721 37.636 38.487 -0.218 0.000 1.012 440 N HN 0.430 nan 8.380 nan 0.000 0.423 441 Y N 0.172 120.454 120.300 -0.029 0.000 2.256 441 Y HA -0.072 4.481 4.550 0.004 0.000 0.288 441 Y C 1.993 177.891 175.900 -0.003 0.000 1.155 441 Y CA 0.973 59.072 58.100 -0.002 0.000 1.203 441 Y CB 0.008 38.564 38.460 0.161 0.000 0.980 441 Y HN 0.168 nan 8.280 nan 0.000 0.530 442 I N -1.917 118.777 120.570 0.207 0.000 2.333 442 I HA -0.303 3.869 4.170 0.004 0.000 0.246 442 I C 2.303 178.445 176.117 0.041 0.000 1.106 442 I CA 0.517 61.903 61.300 0.144 0.000 1.411 442 I CB -0.461 37.637 38.000 0.163 0.000 1.082 442 I HN 0.262 nan 8.210 nan 0.000 0.420 443 C N 1.197 120.443 119.300 -0.091 0.000 2.393 443 C HA -0.196 4.266 4.460 0.004 0.000 0.276 443 C C 2.629 177.573 174.990 -0.076 0.000 1.215 443 C CA 1.163 60.098 59.018 -0.138 0.000 1.743 443 C CB -1.458 26.068 27.740 -0.356 0.000 2.044 443 C HN 0.563 nan 8.230 nan 0.000 0.464 444 N N -0.342 118.283 118.700 -0.125 0.000 2.223 444 N HA -0.145 4.598 4.740 0.004 0.000 0.185 444 N C 1.401 176.848 175.510 -0.106 0.000 1.016 444 N CA 1.472 54.432 53.050 -0.152 0.000 0.863 444 N CB -0.862 37.462 38.487 -0.272 0.000 0.983 444 N HN 0.779 nan 8.380 nan 0.000 0.429 445 H N 0.409 119.378 119.070 -0.168 0.000 2.293 445 H HA -0.001 4.558 4.556 0.004 0.000 0.300 445 H C 1.846 177.232 175.328 0.096 0.000 1.082 445 H CA 1.487 57.509 56.048 -0.044 0.000 1.308 445 H CB 0.096 29.874 29.762 0.028 0.000 1.375 445 H HN -0.111 nan 8.280 nan 0.000 0.495 446 V N 0.924 121.012 119.914 0.290 0.000 2.380 446 V HA -0.273 3.850 4.120 0.004 0.000 0.251 446 V C 2.456 178.653 176.094 0.172 0.000 1.063 446 V CA 2.314 64.740 62.300 0.210 0.000 1.055 446 V CB -0.486 31.393 31.823 0.093 0.000 0.657 446 V HN 0.418 nan 8.190 nan 0.000 0.455 447 K N -1.152 119.322 120.400 0.122 0.000 2.044 447 K HA -0.168 4.155 4.320 0.004 0.000 0.204 447 K C 2.259 178.926 176.600 0.112 0.000 1.049 447 K CA 1.342 57.681 56.287 0.086 0.000 0.945 447 K CB -0.309 32.215 32.500 0.040 0.000 0.724 447 K HN 0.494 nan 8.250 nan 0.000 0.440 448 Y N 0.874 121.197 120.300 0.039 0.000 2.128 448 Y HA -0.273 4.280 4.550 0.004 0.000 0.284 448 Y C 1.958 177.924 175.900 0.111 0.000 1.154 448 Y CA 2.010 60.158 58.100 0.080 0.000 1.149 448 Y CB -0.347 38.191 38.460 0.131 0.000 0.976 448 Y HN 0.158 nan 8.280 nan 0.000 0.505 449 A N -0.688 122.323 122.820 0.318 0.000 1.898 449 A HA -0.152 4.171 4.320 0.004 0.000 0.216 449 A C 2.200 179.871 177.584 0.145 0.000 1.181 449 A CA 2.146 54.336 52.037 0.256 0.000 0.620 449 A CB -1.331 17.876 19.000 0.345 0.000 0.819 449 A HN 0.524 nan 8.150 nan 0.000 0.442 450 T N -0.068 114.567 114.554 0.135 0.000 2.652 450 T HA -0.162 4.191 4.350 0.004 0.000 0.267 450 T C 1.179 175.896 174.700 0.028 0.000 1.039 450 T CA 1.535 63.693 62.100 0.097 0.000 1.153 450 T CB -0.448 68.476 68.868 0.093 0.000 0.863 450 T HN 0.656 nan 8.240 nan 0.000 0.428 451 N N 0.958 119.643 118.700 -0.026 0.000 2.721 451 N HA -0.231 4.512 4.740 0.004 0.000 0.249 451 N C -0.344 175.141 175.510 -0.041 0.000 1.072 451 N CA 0.898 53.903 53.050 -0.076 0.000 0.710 451 N CB -1.584 36.816 38.487 -0.145 0.000 0.993 451 N HN 0.621 nan 8.380 nan 0.000 0.547 452 K N -2.642 117.748 120.400 -0.016 0.000 3.069 452 K HA -0.210 4.113 4.320 0.004 0.000 0.267 452 K C 1.017 177.606 176.600 -0.019 0.000 1.082 452 K CA 1.057 57.335 56.287 -0.014 0.000 0.782 452 K CB -1.704 30.783 32.500 -0.022 0.000 1.230 452 K HN 0.921 nan 8.250 nan 0.000 0.488 453 G N 0.336 109.134 108.800 -0.005 0.000 2.238 453 G HA2 -0.325 3.638 3.960 0.004 0.000 0.217 453 G HA3 -0.325 3.638 3.960 0.004 0.000 0.217 453 G C -0.116 174.776 174.900 -0.014 0.000 0.996 453 G CA 0.092 45.189 45.100 -0.005 0.000 0.632 453 G HN 0.482 nan 8.290 nan 0.000 0.503 454 N N 1.216 119.895 118.700 -0.035 0.000 3.188 454 N HA 0.416 5.159 4.740 0.004 0.000 0.279 454 N C 0.238 175.721 175.510 -0.045 0.000 1.213 454 N CA -0.676 52.333 53.050 -0.067 0.000 1.138 454 N CB -0.119 38.323 38.487 -0.075 0.000 1.417 454 N HN 0.152 nan 8.380 nan 0.000 0.526 455 L N 2.234 123.460 121.223 0.004 0.000 2.543 455 L HA 0.026 4.368 4.340 0.004 0.000 0.285 455 L C 0.717 177.716 176.870 0.216 0.000 1.236 455 L CA 1.101 56.028 54.840 0.146 0.000 0.871 455 L CB 0.214 42.459 42.059 0.311 0.000 1.121 455 L HN 0.382 nan 8.230 nan 0.000 0.501 456 R N 1.365 122.012 120.500 0.245 0.000 2.621 456 R HA 0.460 4.803 4.340 0.004 0.000 0.292 456 R C -0.672 175.831 176.300 0.339 0.000 0.969 456 R CA -0.733 55.537 56.100 0.282 0.000 0.887 456 R CB 1.810 32.150 30.300 0.067 0.000 1.180 456 R HN 0.583 nan 8.270 nan 0.000 0.450 457 S N 1.370 117.269 115.700 0.331 0.000 2.549 457 S HA 0.497 4.970 4.470 0.004 0.000 0.279 457 S C -0.344 174.327 174.600 0.118 0.000 1.321 457 S CA -0.345 57.951 58.200 0.159 0.000 1.054 457 S CB 1.334 64.605 63.200 0.119 0.000 0.899 457 S HN 0.679 nan 8.310 nan 0.000 0.497 458 A N 2.671 125.522 122.820 0.053 0.000 2.594 458 A HA 0.866 5.189 4.320 0.004 0.000 0.291 458 A C -1.225 176.407 177.584 0.080 0.000 1.105 458 A CA -0.709 51.284 52.037 -0.074 0.000 0.694 458 A CB 1.217 20.023 19.000 -0.322 0.000 1.291 458 A HN 0.811 nan 8.150 nan 0.000 0.410 459 I N 0.330 120.935 120.570 0.058 0.000 2.656 459 I HA 0.609 4.782 4.170 0.004 0.000 0.292 459 I C -1.094 175.150 176.117 0.213 0.000 1.144 459 I CA -0.053 61.397 61.300 0.249 0.000 1.038 459 I CB 2.382 40.472 38.000 0.150 0.000 1.244 459 I HN 0.609 nan 8.210 nan 0.000 0.420 460 T N 7.882 122.603 114.554 0.278 0.000 2.797 460 T HA 0.589 4.942 4.350 0.004 0.000 0.279 460 T C -0.376 174.155 174.700 -0.282 0.000 0.991 460 T CA -0.250 61.857 62.100 0.012 0.000 0.979 460 T CB 1.127 70.014 68.868 0.031 0.000 0.943 460 T HN 0.323 nan 8.240 nan 0.000 0.444 461 I N 3.817 124.107 120.570 -0.467 0.000 2.390 461 I HA 0.382 4.554 4.170 0.004 0.000 0.283 461 I C -0.550 175.232 176.117 -0.559 0.000 1.016 461 I CA -0.695 60.358 61.300 -0.413 0.000 1.151 461 I CB 0.646 38.391 38.000 -0.425 0.000 1.293 461 I HN 0.476 nan 8.210 nan 0.000 0.458 462 F N 6.496 126.375 119.950 -0.118 0.000 2.399 462 F HA 0.383 4.912 4.527 0.004 0.000 0.313 462 F C -1.830 173.864 175.800 -0.176 0.000 1.202 462 F CA -2.233 55.625 58.000 -0.237 0.000 1.192 462 F CB -0.235 38.657 39.000 -0.179 0.000 1.256 462 F HN 0.215 nan 8.300 nan 0.000 0.558 463 P HA -0.017 nan 4.420 nan 0.000 0.264 463 P C -0.892 176.383 177.300 -0.042 0.000 1.183 463 P CA -0.134 62.847 63.100 -0.198 0.000 0.763 463 P CB 0.242 31.665 31.700 -0.461 0.000 0.807 464 Q N 3.245 122.960 119.800 -0.142 0.000 2.479 464 Q HA 0.022 4.364 4.340 0.004 0.000 0.267 464 Q C 0.220 176.118 176.000 -0.169 0.000 1.071 464 Q CA -0.314 55.209 55.803 -0.466 0.000 0.935 464 Q CB 0.572 28.781 28.738 -0.882 0.000 1.295 464 Q HN 0.343 nan 8.270 nan 0.000 0.476 465 R N 0.394 120.794 120.500 -0.167 0.000 2.698 465 R HA -0.010 4.332 4.340 0.004 0.000 0.266 465 R C 0.256 176.518 176.300 -0.063 0.000 1.026 465 R CA 1.104 57.174 56.100 -0.050 0.000 1.102 465 R CB 0.517 30.781 30.300 -0.060 0.000 0.978 465 R HN 0.970 nan 8.270 nan 0.000 0.436 466 T N -0.916 113.641 114.554 0.006 0.000 3.479 466 T HA 0.019 4.372 4.350 0.004 0.000 0.197 466 T C 0.812 175.518 174.700 0.010 0.000 0.912 466 T CA 0.168 62.264 62.100 -0.007 0.000 1.281 466 T CB -0.291 68.571 68.868 -0.010 0.000 1.588 466 T HN 0.710 nan 8.240 nan 0.000 0.389 467 D N 1.126 121.555 120.400 0.048 0.000 2.328 467 D HA 0.281 4.924 4.640 0.004 0.000 0.221 467 D C 1.584 177.923 176.300 0.064 0.000 1.072 467 D CA 0.508 54.542 54.000 0.058 0.000 0.850 467 D CB -0.572 40.276 40.800 0.080 0.000 0.922 467 D HN 0.962 nan 8.370 nan 0.000 0.516 468 G N 0.916 109.753 108.800 0.062 0.000 2.175 468 G HA2 -0.395 3.567 3.960 0.004 0.000 0.265 468 G HA3 -0.395 3.567 3.960 0.004 0.000 0.265 468 G C 0.965 175.889 174.900 0.040 0.000 0.979 468 G CA 0.673 45.798 45.100 0.041 0.000 0.663 468 G HN 0.485 nan 8.290 nan 0.000 0.533 469 K N -0.932 119.523 120.400 0.091 0.000 2.358 469 K HA 0.251 4.574 4.320 0.004 0.000 0.200 469 K C 0.548 177.047 176.600 -0.167 0.000 1.030 469 K CA 0.153 56.435 56.287 -0.009 0.000 1.097 469 K CB 0.443 32.951 32.500 0.014 0.000 0.862 469 K HN 0.494 nan 8.250 nan 0.000 0.534 470 H N 0.327 119.400 119.070 0.006 0.000 2.587 470 H HA 0.185 4.743 4.556 0.004 0.000 0.245 470 H C -1.186 174.146 175.328 0.008 0.000 1.238 470 H CA -0.769 55.279 56.048 -0.001 0.000 0.963 470 H CB 0.249 30.029 29.762 0.030 0.000 1.904 470 H HN -0.021 nan 8.280 nan 0.000 0.584 471 D N 0.403 120.838 120.400 0.059 0.000 2.350 471 D HA 0.031 4.674 4.640 0.004 0.000 0.249 471 D C -0.025 176.275 176.300 0.001 0.000 1.119 471 D CA 0.045 54.103 54.000 0.097 0.000 0.886 471 D CB 0.592 41.437 40.800 0.075 0.000 1.195 471 D HN 0.147 nan 8.370 nan 0.000 0.437 472 F N 2.712 122.697 119.950 0.058 0.000 2.471 472 F HA 0.196 4.725 4.527 0.004 0.000 0.365 472 F C 1.114 176.941 175.800 0.045 0.000 1.095 472 F CA -0.055 57.959 58.000 0.025 0.000 1.174 472 F CB 0.425 39.448 39.000 0.038 0.000 1.105 472 F HN -0.172 nan 8.300 nan 0.000 0.535 473 R N 2.489 123.071 120.500 0.137 0.000 2.599 473 R HA 0.529 4.871 4.340 0.004 0.000 0.295 473 R C -1.261 175.182 176.300 0.238 0.000 0.963 473 R CA -1.041 55.184 56.100 0.208 0.000 0.883 473 R CB 1.883 32.336 30.300 0.254 0.000 1.171 473 R HN 0.299 nan 8.270 nan 0.000 0.450 474 V N 3.750 123.781 119.914 0.196 0.000 2.406 474 V HA 0.121 4.244 4.120 0.004 0.000 0.272 474 V C 0.448 176.738 176.094 0.327 0.000 1.043 474 V CA -0.416 62.005 62.300 0.202 0.000 0.915 474 V CB 1.095 32.975 31.823 0.095 0.000 0.988 474 V HN 0.741 nan 8.190 nan 0.000 0.466 475 W N 2.156 123.497 121.300 0.068 0.000 2.518 475 W HA 0.074 4.737 4.660 0.004 0.000 0.273 475 W C 1.012 177.590 176.519 0.098 0.000 1.247 475 W CA -0.496 56.971 57.345 0.204 0.000 1.288 475 W CB -0.681 29.025 29.460 0.410 0.000 1.107 475 W HN 0.512 nan 8.180 nan 0.000 0.586 476 N N 0.169 118.907 118.700 0.064 0.000 2.479 476 N HA -0.003 4.740 4.740 0.004 0.000 0.257 476 N C 1.255 176.580 175.510 -0.308 0.000 1.232 476 N CA 0.877 53.598 53.050 -0.548 0.000 0.920 476 N CB 0.661 38.925 38.487 -0.371 0.000 1.105 476 N HN -0.146 nan 8.380 nan 0.000 0.444 477 S N 0.654 116.138 115.700 -0.360 0.000 2.414 477 S HA -0.056 4.417 4.470 0.004 0.000 0.227 477 S C 0.266 174.753 174.600 -0.188 0.000 1.022 477 S CA 0.739 58.827 58.200 -0.188 0.000 0.958 477 S CB -0.064 63.066 63.200 -0.117 0.000 0.797 477 S HN 0.636 nan 8.310 nan 0.000 0.493 478 Q N -0.509 119.158 119.800 -0.222 0.000 2.423 478 Q HA 0.533 4.875 4.340 0.004 0.000 0.278 478 Q C 0.237 176.085 176.000 -0.254 0.000 1.097 478 Q CA -0.533 55.137 55.803 -0.222 0.000 0.809 478 Q CB 1.893 30.541 28.738 -0.150 0.000 1.391 478 Q HN 0.063 nan 8.270 nan 0.000 0.428 479 L N 0.486 121.563 121.223 -0.243 0.000 2.131 479 L HA -0.017 4.326 4.340 0.004 0.000 0.210 479 L C 0.531 177.249 176.870 -0.254 0.000 1.092 479 L CA 1.306 56.022 54.840 -0.207 0.000 0.759 479 L CB -0.074 41.874 42.059 -0.184 0.000 0.903 479 L HN 0.487 nan 8.230 nan 0.000 0.435 480 I N -0.187 120.149 120.570 -0.391 0.000 2.410 480 I HA 0.363 4.535 4.170 0.004 0.000 0.286 480 I C -0.249 175.296 176.117 -0.952 0.000 1.009 480 I CA -0.318 60.603 61.300 -0.631 0.000 1.111 480 I CB 1.515 39.079 38.000 -0.726 0.000 1.262 480 I HN 0.055 nan 8.210 nan 0.000 0.443 481 R N 4.209 124.290 120.500 -0.698 0.000 2.764 481 R HA 0.515 4.857 4.340 0.004 0.000 0.270 481 R C -1.671 174.389 176.300 -0.400 0.000 1.014 481 R CA -1.027 54.740 56.100 -0.555 0.000 0.904 481 R CB 2.627 32.793 30.300 -0.224 0.000 1.236 481 R HN 0.384 nan 8.270 nan 0.000 0.466 482 Y N 0.201 120.528 120.300 0.045 0.000 2.320 482 Y HA 0.464 5.017 4.550 0.004 0.000 0.324 482 Y C 0.884 176.851 175.900 0.111 0.000 1.190 482 Y CA -0.762 57.417 58.100 0.133 0.000 1.215 482 Y CB 1.383 39.998 38.460 0.258 0.000 1.221 482 Y HN 0.621 nan 8.280 nan 0.000 0.486 483 A N 1.544 124.541 122.820 0.296 0.000 2.386 483 A HA 0.584 4.907 4.320 0.004 0.000 0.246 483 A C 0.431 178.007 177.584 -0.014 0.000 1.089 483 A CA 0.337 52.409 52.037 0.059 0.000 0.790 483 A CB -0.251 18.783 19.000 0.056 0.000 1.042 483 A HN 0.908 nan 8.150 nan 0.000 0.497 484 G N -0.643 108.010 108.800 -0.246 0.000 2.687 484 G HA2 0.566 4.528 3.960 0.004 0.000 0.301 484 G HA3 0.566 4.528 3.960 0.004 0.000 0.301 484 G C -1.540 173.196 174.900 -0.274 0.000 1.416 484 G CA -0.276 44.742 45.100 -0.137 0.000 1.005 484 G HN 0.506 nan 8.290 nan 0.000 0.509 485 Y N 0.952 121.268 120.300 0.027 0.000 2.331 485 Y HA 0.533 5.086 4.550 0.004 0.000 0.334 485 Y C 0.339 176.240 175.900 0.001 0.000 0.960 485 Y CA -1.056 57.058 58.100 0.023 0.000 1.130 485 Y CB 2.673 41.147 38.460 0.023 0.000 1.164 485 Y HN 0.429 nan 8.280 nan 0.000 0.458 486 K N 3.631 124.104 120.400 0.120 0.000 2.248 486 K HA 0.278 4.601 4.320 0.004 0.000 0.281 486 K C -0.434 176.206 176.600 0.066 0.000 1.054 486 K CA -0.409 55.918 56.287 0.067 0.000 0.903 486 K CB 0.573 33.092 32.500 0.032 0.000 1.077 486 K HN 0.534 nan 8.250 nan 0.000 0.474 487 Q N 4.502 124.331 119.800 0.047 0.000 2.249 487 Q HA 0.199 4.542 4.340 0.004 0.000 0.226 487 Q C -1.515 174.494 176.000 0.016 0.000 0.983 487 Q CA -1.790 54.031 55.803 0.029 0.000 0.930 487 Q CB 0.168 28.916 28.738 0.017 0.000 1.193 487 Q HN 0.515 nan 8.270 nan 0.000 0.508 488 P HA -0.206 nan 4.420 nan 0.000 0.215 488 P C 0.632 177.934 177.300 0.003 0.000 1.157 488 P CA 1.688 64.790 63.100 0.003 0.000 0.874 488 P CB 0.012 31.710 31.700 -0.003 0.000 0.790 489 D N -1.247 119.154 120.400 0.002 0.000 2.378 489 D HA 0.004 4.646 4.640 0.004 0.000 0.227 489 D C 1.515 177.817 176.300 0.004 0.000 1.012 489 D CA 1.103 55.104 54.000 0.001 0.000 0.905 489 D CB -0.821 39.978 40.800 -0.002 0.000 0.895 489 D HN 0.361 nan 8.370 nan 0.000 0.532 490 G N -0.216 108.589 108.800 0.008 0.000 2.234 490 G HA2 -0.303 3.660 3.960 0.004 0.000 0.235 490 G HA3 -0.303 3.660 3.960 0.004 0.000 0.235 490 G C 0.577 175.483 174.900 0.012 0.000 0.997 490 G CA 0.434 45.540 45.100 0.009 0.000 0.623 490 G HN 0.806 nan 8.290 nan 0.000 0.514 491 S N -0.106 115.601 115.700 0.011 0.000 2.612 491 S HA 0.600 5.073 4.470 0.004 0.000 0.253 491 S C 0.155 174.766 174.600 0.018 0.000 1.346 491 S CA 0.912 59.120 58.200 0.013 0.000 0.976 491 S CB 1.347 64.553 63.200 0.010 0.000 0.949 491 S HN 0.839 nan 8.310 nan 0.000 0.584 492 T N 1.127 115.691 114.554 0.016 0.000 2.876 492 T HA 0.563 4.915 4.350 0.004 0.000 0.289 492 T C -1.128 173.588 174.700 0.026 0.000 1.014 492 T CA -0.613 61.501 62.100 0.024 0.000 0.986 492 T CB 1.355 70.223 68.868 -0.000 0.000 1.021 492 T HN 0.566 nan 8.240 nan 0.000 0.458 493 L N 2.688 123.954 121.223 0.072 0.000 2.322 493 L HA 0.804 5.146 4.340 0.004 0.000 0.281 493 L C 0.504 177.452 176.870 0.130 0.000 1.014 493 L CA 0.915 55.799 54.840 0.073 0.000 0.815 493 L CB 0.217 42.306 42.059 0.051 0.000 1.247 493 L HN 1.057 nan 8.230 nan 0.000 0.421 494 G N 3.824 112.640 108.800 0.027 0.000 2.660 494 G HA2 -0.206 3.757 3.960 0.004 0.000 0.215 494 G HA3 -0.206 3.757 3.960 0.004 0.000 0.215 494 G C -0.778 173.918 174.900 -0.341 0.000 1.345 494 G CA -0.181 44.912 45.100 -0.012 0.000 0.877 494 G HN 0.911 nan 8.290 nan 0.000 0.549 495 D N 1.007 121.246 120.400 -0.267 0.000 2.363 495 D HA 0.386 5.028 4.640 0.004 0.000 0.263 495 D C -0.665 175.550 176.300 -0.142 0.000 1.258 495 D CA -1.588 52.210 54.000 -0.337 0.000 0.907 495 D CB 1.083 41.989 40.800 0.177 0.000 1.107 495 D HN 0.025 nan 8.370 nan 0.000 0.495 496 P HA -0.084 nan 4.420 nan 0.000 0.220 496 P C 0.818 178.113 177.300 -0.007 0.000 1.148 496 P CA 1.001 64.062 63.100 -0.064 0.000 0.803 496 P CB 0.241 31.907 31.700 -0.058 0.000 0.782 497 A N -0.614 122.220 122.820 0.024 0.000 2.119 497 A HA -0.100 4.223 4.320 0.004 0.000 0.217 497 A C 1.565 179.190 177.584 0.069 0.000 1.153 497 A CA 1.256 53.329 52.037 0.060 0.000 0.692 497 A CB -0.848 18.210 19.000 0.097 0.000 0.799 497 A HN 0.137 nan 8.150 nan 0.000 0.458 498 N N -0.358 118.378 118.700 0.059 0.000 2.273 498 N HA 0.150 4.892 4.740 0.004 0.000 0.231 498 N C 1.099 176.620 175.510 0.018 0.000 1.134 498 N CA 0.122 53.212 53.050 0.068 0.000 0.856 498 N CB 0.565 39.100 38.487 0.080 0.000 1.068 498 N HN 0.192 nan 8.380 nan 0.000 0.510 499 V N 0.923 120.832 119.914 -0.009 0.000 2.237 499 V HA -0.269 3.854 4.120 0.004 0.000 0.245 499 V C 2.589 178.637 176.094 -0.078 0.000 1.046 499 V CA 1.812 64.080 62.300 -0.054 0.000 1.007 499 V CB -0.393 31.412 31.823 -0.031 0.000 0.638 499 V HN 0.381 nan 8.190 nan 0.000 0.445 500 Q N -0.888 118.876 119.800 -0.060 0.000 2.061 500 Q HA -0.277 4.066 4.340 0.004 0.000 0.204 500 Q C 2.174 178.014 176.000 -0.268 0.000 0.984 500 Q CA 2.463 58.181 55.803 -0.142 0.000 0.846 500 Q CB -0.265 28.411 28.738 -0.102 0.000 0.902 500 Q HN 0.639 nan 8.270 nan 0.000 0.421 501 F N 0.648 120.387 119.950 -0.353 0.000 2.293 501 F HA -0.145 4.385 4.527 0.004 0.000 0.300 501 F C 2.021 177.649 175.800 -0.287 0.000 1.086 501 F CA 1.602 59.359 58.000 -0.404 0.000 1.375 501 F CB -0.139 38.707 39.000 -0.256 0.000 1.045 501 F HN 0.024 nan 8.300 nan 0.000 0.516 502 T N 0.136 114.556 114.554 -0.222 0.000 2.732 502 T HA -0.160 4.192 4.350 0.004 0.000 0.261 502 T C 1.704 176.246 174.700 -0.262 0.000 1.040 502 T CA 1.619 63.552 62.100 -0.279 0.000 1.145 502 T CB -0.244 68.463 68.868 -0.270 0.000 0.866 502 T HN 0.340 nan 8.240 nan 0.000 0.427 503 E N 0.721 120.792 120.200 -0.216 0.000 2.048 503 E HA -0.176 4.176 4.350 0.004 0.000 0.202 503 E C 2.118 178.589 176.600 -0.216 0.000 1.021 503 E CA 1.465 57.765 56.400 -0.167 0.000 0.825 503 E CB -0.463 29.147 29.700 -0.151 0.000 0.756 503 E HN 0.453 nan 8.360 nan 0.000 0.454 504 I N 0.995 121.365 120.570 -0.333 0.000 2.065 504 I HA -0.457 3.716 4.170 0.004 0.000 0.236 504 I C 2.711 178.626 176.117 -0.338 0.000 1.028 504 I CA 1.447 62.537 61.300 -0.349 0.000 1.299 504 I CB -0.712 37.002 38.000 -0.478 0.000 1.015 504 I HN 0.313 nan 8.210 nan 0.000 0.396 505 C N 0.949 119.929 119.300 -0.533 0.000 2.318 505 C HA -0.263 4.199 4.460 0.004 0.000 0.272 505 C C 2.696 177.635 174.990 -0.085 0.000 1.156 505 C CA 1.210 59.988 59.018 -0.400 0.000 1.783 505 C CB -1.190 26.180 27.740 -0.617 0.000 2.023 505 C HN 0.460 nan 8.230 nan 0.000 0.437 506 I N 0.028 120.617 120.570 0.031 0.000 2.113 506 I HA -0.381 3.791 4.170 0.004 0.000 0.242 506 I C 2.839 178.954 176.117 -0.003 0.000 1.057 506 I CA 2.009 63.368 61.300 0.100 0.000 1.314 506 I CB -0.800 37.251 38.000 0.085 0.000 1.022 506 I HN 0.552 nan 8.210 nan 0.000 0.408 507 Q N 0.075 119.832 119.800 -0.072 0.000 2.135 507 Q HA -0.256 4.087 4.340 0.004 0.000 0.204 507 Q C 2.149 178.086 176.000 -0.105 0.000 0.981 507 Q CA 1.428 57.171 55.803 -0.100 0.000 0.856 507 Q CB 0.060 28.715 28.738 -0.139 0.000 0.902 507 Q HN 0.522 nan 8.270 nan 0.000 0.425 508 Q N -2.067 117.666 119.800 -0.112 0.000 2.389 508 Q HA 0.020 4.362 4.340 0.004 0.000 0.204 508 Q C 1.251 177.199 176.000 -0.085 0.000 0.944 508 Q CA 1.192 56.925 55.803 -0.116 0.000 0.908 508 Q CB 1.140 29.784 28.738 -0.157 0.000 1.002 508 Q HN 0.570 nan 8.270 nan 0.000 0.493 509 G N -1.006 107.772 108.800 -0.036 0.000 2.738 509 G HA2 -0.184 3.778 3.960 0.004 0.000 0.195 509 G HA3 -0.184 3.778 3.960 0.004 0.000 0.195 509 G C -0.538 174.396 174.900 0.058 0.000 1.001 509 G CA -0.416 44.676 45.100 -0.014 0.000 0.759 509 G HN 0.214 nan 8.290 nan 0.000 0.494 510 W N 5.036 126.264 121.300 -0.120 0.000 2.493 510 W HA 0.431 5.094 4.660 0.004 0.000 0.337 510 W C 0.147 176.636 176.519 -0.049 0.000 1.234 510 W CA -0.104 57.189 57.345 -0.087 0.000 1.286 510 W CB 0.603 30.008 29.460 -0.092 0.000 1.188 510 W HN -0.047 nan 8.180 nan 0.000 0.564 511 K N 6.635 126.860 120.400 -0.292 0.000 2.284 511 K HA 0.410 4.733 4.320 0.004 0.000 0.287 511 K C -0.022 176.071 176.600 -0.846 0.000 1.081 511 K CA -0.245 55.803 56.287 -0.398 0.000 0.910 511 K CB 0.282 32.630 32.500 -0.252 0.000 1.088 511 K HN 0.457 nan 8.250 nan 0.000 0.478 512 A N 5.499 127.892 122.820 -0.711 0.000 2.354 512 A HA 0.321 4.644 4.320 0.004 0.000 0.281 512 A C -1.265 176.026 177.584 -0.489 0.000 1.174 512 A CA -1.102 50.431 52.037 -0.839 0.000 0.828 512 A CB 0.169 19.072 19.000 -0.163 0.000 1.099 512 A HN 0.390 nan 8.150 nan 0.000 0.516 513 P HA -0.137 nan 4.420 nan 0.000 0.218 513 P C -0.063 177.064 177.300 -0.288 0.000 1.148 513 P CA 0.644 63.592 63.100 -0.253 0.000 0.822 513 P CB -0.028 31.603 31.700 -0.116 0.000 0.784 514 R N -1.604 118.615 120.500 -0.468 0.000 3.261 514 R HA -0.084 4.259 4.340 0.004 0.000 0.257 514 R C 0.611 176.594 176.300 -0.528 0.000 1.014 514 R CA 0.244 55.753 56.100 -0.985 0.000 0.681 514 R CB -2.652 27.215 30.300 -0.722 0.000 1.155 514 R HN 0.375 nan 8.270 nan 0.000 0.424 515 G N -0.524 108.125 108.800 -0.252 0.000 3.016 515 G HA2 0.452 4.414 3.960 0.004 0.000 0.270 515 G HA3 0.452 4.414 3.960 0.004 0.000 0.270 515 G C 0.177 175.086 174.900 0.016 0.000 1.352 515 G CA -0.677 44.374 45.100 -0.081 0.000 1.060 515 G HN 0.176 nan 8.290 nan 0.000 0.538 516 R N -1.621 118.861 120.500 -0.030 0.000 2.153 516 R HA 0.172 4.515 4.340 0.004 0.000 0.218 516 R C -0.023 175.917 176.300 -0.600 0.000 1.072 516 R CA 0.850 56.810 56.100 -0.235 0.000 0.990 516 R CB -0.099 30.015 30.300 -0.308 0.000 0.889 516 R HN 0.334 nan 8.270 nan 0.000 0.452 517 F N 0.883 120.823 119.950 -0.016 0.000 2.564 517 F HA 0.280 4.809 4.527 0.004 0.000 0.329 517 F C -1.096 174.748 175.800 0.073 0.000 1.458 517 F CA -1.222 56.570 58.000 -0.346 0.000 1.117 517 F CB 0.842 39.368 39.000 -0.789 0.000 1.383 517 F HN -0.236 nan 8.300 nan 0.000 0.571 518 D N 1.676 122.327 120.400 0.419 0.000 2.316 518 D HA 0.174 4.816 4.640 0.004 0.000 0.245 518 D C 0.160 176.811 176.300 0.585 0.000 1.171 518 D CA 0.061 54.365 54.000 0.507 0.000 0.856 518 D CB 2.086 43.236 40.800 0.584 0.000 1.090 518 D HN -0.003 nan 8.370 nan 0.000 0.476 519 V N 4.065 124.268 119.914 0.481 0.000 2.479 519 V HA 0.011 4.133 4.120 0.004 0.000 0.281 519 V C 0.962 177.155 176.094 0.165 0.000 1.031 519 V CA -0.310 62.147 62.300 0.262 0.000 1.038 519 V CB 0.149 32.064 31.823 0.154 0.000 0.981 519 V HN 0.362 nan 8.190 nan 0.000 0.478 520 L N 8.638 129.848 121.223 -0.021 0.000 2.473 520 L HA 0.271 4.613 4.340 0.004 0.000 0.268 520 L C -1.666 175.040 176.870 -0.274 0.000 1.215 520 L CA -1.249 53.423 54.840 -0.281 0.000 0.823 520 L CB 0.365 42.303 42.059 -0.202 0.000 1.099 520 L HN 0.472 nan 8.230 nan 0.000 0.483 521 P HA 0.170 nan 4.420 nan 0.000 0.276 521 P C -0.967 176.239 177.300 -0.157 0.000 1.252 521 P CA -0.434 62.470 63.100 -0.327 0.000 0.802 521 P CB 0.693 32.064 31.700 -0.549 0.000 1.035 522 L N 1.233 122.414 121.223 -0.071 0.000 2.349 522 L HA 0.267 4.610 4.340 0.004 0.000 0.275 522 L C 0.397 177.278 176.870 0.018 0.000 1.115 522 L CA -0.744 54.107 54.840 0.018 0.000 0.820 522 L CB 0.440 42.517 42.059 0.030 0.000 1.135 522 L HN 0.228 nan 8.230 nan 0.000 0.445 523 L N 5.613 126.889 121.223 0.089 0.000 2.295 523 L HA 0.516 4.858 4.340 0.004 0.000 0.281 523 L C -0.837 175.952 176.870 -0.134 0.000 1.018 523 L CA -0.114 54.685 54.840 -0.069 0.000 0.841 523 L CB 0.874 42.914 42.059 -0.032 0.000 1.218 523 L HN 0.375 nan 8.230 nan 0.000 0.424 524 L N 4.512 125.638 121.223 -0.161 0.000 2.333 524 L HA 0.557 4.899 4.340 0.004 0.000 0.280 524 L C -0.296 176.412 176.870 -0.268 0.000 1.004 524 L CA -0.524 54.230 54.840 -0.142 0.000 0.820 524 L CB 1.907 43.946 42.059 -0.034 0.000 1.247 524 L HN 0.568 nan 8.230 nan 0.000 0.416 525 Q N 2.867 122.505 119.800 -0.269 0.000 2.347 525 Q HA 0.725 5.068 4.340 0.004 0.000 0.262 525 Q C -1.151 174.665 176.000 -0.307 0.000 0.980 525 Q CA -0.523 55.111 55.803 -0.282 0.000 0.867 525 Q CB 1.869 30.551 28.738 -0.093 0.000 1.242 525 Q HN 0.772 nan 8.270 nan 0.000 0.453 526 A N 4.170 126.747 122.820 -0.405 0.000 2.337 526 A HA 0.389 4.712 4.320 0.004 0.000 0.329 526 A C 0.142 177.225 177.584 -0.836 0.000 1.146 526 A CA -0.422 51.111 52.037 -0.839 0.000 0.800 526 A CB 0.848 19.607 19.000 -0.402 0.000 1.220 526 A HN 1.105 nan 8.150 nan 0.000 0.472 527 N N 0.488 118.328 118.700 -1.432 0.000 2.708 527 N HA -0.256 4.486 4.740 0.004 0.000 0.249 527 N C 1.025 176.392 175.510 -0.239 0.000 1.097 527 N CA 1.539 54.266 53.050 -0.537 0.000 0.710 527 N CB -0.722 37.667 38.487 -0.163 0.000 1.032 527 N HN 2.236 nan 8.380 nan 0.000 0.551 528 G N -1.180 107.463 108.800 -0.262 0.000 2.184 528 G HA2 -0.338 3.624 3.960 0.004 0.000 0.264 528 G HA3 -0.338 3.624 3.960 0.004 0.000 0.264 528 G C 0.216 175.066 174.900 -0.084 0.000 0.975 528 G CA 0.574 45.582 45.100 -0.155 0.000 0.642 528 G HN 0.583 nan 8.290 nan 0.000 0.536 529 N N 1.472 120.085 118.700 -0.145 0.000 2.371 529 N HA 0.272 5.014 4.740 0.004 0.000 0.243 529 N C 0.145 175.559 175.510 -0.159 0.000 1.287 529 N CA -0.163 52.827 53.050 -0.100 0.000 0.911 529 N CB 0.262 38.684 38.487 -0.108 0.000 1.142 529 N HN 0.217 nan 8.380 nan 0.000 0.451 530 D N 1.200 121.529 120.400 -0.119 0.000 2.478 530 D HA 0.048 4.691 4.640 0.004 0.000 0.234 530 D C -1.854 174.191 176.300 -0.425 0.000 1.154 530 D CA -0.145 53.678 54.000 -0.294 0.000 0.874 530 D CB 0.058 40.865 40.800 0.011 0.000 1.198 530 D HN 0.301 nan 8.370 nan 0.000 0.455 531 P HA 0.240 nan 4.420 nan 0.000 0.278 531 P C -0.795 176.240 177.300 -0.442 0.000 1.258 531 P CA -0.453 62.222 63.100 -0.709 0.000 0.811 531 P CB 1.154 31.992 31.700 -1.437 0.000 1.063 532 E N 0.507 120.487 120.200 -0.367 0.000 2.222 532 E HA 0.394 4.746 4.350 0.004 0.000 0.267 532 E C -0.377 175.870 176.600 -0.587 0.000 0.884 532 E CA -0.908 55.246 56.400 -0.410 0.000 0.764 532 E CB 1.531 31.023 29.700 -0.347 0.000 1.169 532 E HN 0.341 nan 8.360 nan 0.000 0.413 533 L N 2.702 123.521 121.223 -0.673 0.000 2.452 533 L HA 0.358 4.701 4.340 0.004 0.000 0.267 533 L C -0.573 175.584 176.870 -1.189 0.000 1.188 533 L CA 0.446 54.902 54.840 -0.640 0.000 0.821 533 L CB 0.151 41.982 42.059 -0.379 0.000 1.102 533 L HN 0.490 nan 8.230 nan 0.000 0.470 534 F N -0.320 119.387 119.950 -0.406 0.000 2.688 534 F HA 0.272 4.801 4.527 0.004 0.000 0.308 534 F C -0.340 175.200 175.800 -0.433 0.000 1.117 534 F CA -0.686 56.948 58.000 -0.610 0.000 0.976 534 F CB 1.669 39.908 39.000 -1.269 0.000 1.291 534 F HN 0.319 nan 8.300 nan 0.000 0.439 535 Q N 2.991 122.749 119.800 -0.071 0.000 2.278 535 Q HA 0.568 4.910 4.340 0.004 0.000 0.257 535 Q C -0.700 175.446 176.000 0.242 0.000 0.928 535 Q CA -0.625 55.235 55.803 0.095 0.000 0.932 535 Q CB 1.154 29.991 28.738 0.165 0.000 1.221 535 Q HN 0.626 nan 8.270 nan 0.000 0.434 536 I N 6.364 127.077 120.570 0.240 0.000 2.710 536 I HA 0.045 4.218 4.170 0.004 0.000 0.286 536 I C -1.941 174.316 176.117 0.233 0.000 1.181 536 I CA -1.689 59.794 61.300 0.304 0.000 1.430 536 I CB 0.379 38.485 38.000 0.176 0.000 1.367 536 I HN 0.462 nan 8.210 nan 0.000 0.577 537 P HA 0.041 nan 4.420 nan 0.000 0.262 537 P C -2.007 175.361 177.300 0.113 0.000 1.199 537 P CA -0.828 62.359 63.100 0.144 0.000 0.763 537 P CB 0.183 31.939 31.700 0.093 0.000 0.790 538 P HA -0.205 nan 4.420 nan 0.000 0.218 538 P C 1.281 178.628 177.300 0.078 0.000 1.148 538 P CA 1.323 64.483 63.100 0.100 0.000 0.822 538 P CB -0.173 31.587 31.700 0.100 0.000 0.784 539 E N -0.609 119.631 120.200 0.066 0.000 2.418 539 E HA -0.109 4.244 4.350 0.004 0.000 0.197 539 E C 1.334 177.962 176.600 0.045 0.000 1.026 539 E CA 0.877 57.307 56.400 0.050 0.000 0.862 539 E CB -0.815 28.909 29.700 0.040 0.000 0.799 539 E HN 0.215 nan 8.360 nan 0.000 0.518 540 L N 0.964 122.218 121.223 0.052 0.000 2.446 540 L HA 0.083 4.426 4.340 0.004 0.000 0.219 540 L C 0.683 177.587 176.870 0.057 0.000 1.116 540 L CA 0.396 55.265 54.840 0.049 0.000 0.844 540 L CB 0.465 42.550 42.059 0.043 0.000 0.970 540 L HN -0.107 nan 8.230 nan 0.000 0.457 541 V N 1.700 121.652 119.914 0.064 0.000 2.299 541 V HA 0.144 4.267 4.120 0.004 0.000 0.255 541 V C 0.108 176.249 176.094 0.077 0.000 1.100 541 V CA -0.716 61.624 62.300 0.067 0.000 0.938 541 V CB 0.695 32.558 31.823 0.067 0.000 1.139 541 V HN -0.001 nan 8.190 nan 0.000 0.490 542 L N 5.619 126.890 121.223 0.080 0.000 2.410 542 L HA 0.386 4.729 4.340 0.004 0.000 0.273 542 L C 0.260 177.179 176.870 0.081 0.000 1.144 542 L CA 0.814 55.691 54.840 0.062 0.000 0.863 542 L CB 0.328 42.418 42.059 0.051 0.000 1.140 542 L HN 0.640 nan 8.230 nan 0.000 0.463 543 E N 3.227 123.451 120.200 0.040 0.000 2.336 543 E HA 0.606 4.959 4.350 0.004 0.000 0.267 543 E C -1.495 175.058 176.600 -0.079 0.000 0.906 543 E CA -1.006 55.416 56.400 0.036 0.000 0.781 543 E CB 2.511 32.261 29.700 0.084 0.000 1.261 543 E HN 0.330 nan 8.360 nan 0.000 0.436 544 V N 2.757 122.595 119.914 -0.126 0.000 2.443 544 V HA 0.301 4.423 4.120 0.004 0.000 0.293 544 V C -2.456 173.606 176.094 -0.055 0.000 1.021 544 V CA -2.074 60.097 62.300 -0.214 0.000 0.848 544 V CB 1.386 32.830 31.823 -0.631 0.000 0.998 544 V HN 0.526 nan 8.190 nan 0.000 0.424 545 P HA 0.268 nan 4.420 nan 0.000 0.271 545 P C -0.707 176.637 177.300 0.075 0.000 1.220 545 P CA -0.124 62.977 63.100 0.001 0.000 0.768 545 P CB 0.492 32.190 31.700 -0.004 0.000 0.848 546 I N 4.505 125.165 120.570 0.150 0.000 2.331 546 I HA 0.373 4.546 4.170 0.004 0.000 0.292 546 I C 1.032 177.355 176.117 0.344 0.000 0.998 546 I CA -0.409 61.057 61.300 0.275 0.000 1.267 546 I CB 0.476 38.726 38.000 0.417 0.000 1.386 546 I HN 0.453 nan 8.210 nan 0.000 0.476 547 R N 5.104 125.779 120.500 0.293 0.000 2.888 547 R HA 0.515 4.858 4.340 0.004 0.000 0.264 547 R C -1.185 175.185 176.300 0.117 0.000 1.045 547 R CA -0.700 55.584 56.100 0.308 0.000 0.962 547 R CB 2.022 32.466 30.300 0.240 0.000 1.210 547 R HN 0.596 nan 8.270 nan 0.000 0.479 548 H N 1.561 120.523 119.070 -0.179 0.000 2.469 548 H HA 0.287 4.845 4.556 0.004 0.000 0.342 548 H C -1.717 173.302 175.328 -0.515 0.000 1.115 548 H CA -2.001 53.750 56.048 -0.494 0.000 1.204 548 H CB 2.413 31.753 29.762 -0.702 0.000 1.492 548 H HN 0.309 nan 8.280 nan 0.000 0.499 549 P HA -0.111 nan 4.420 nan 0.000 0.216 549 P C 0.554 177.542 177.300 -0.519 0.000 1.150 549 P CA 1.402 63.801 63.100 -1.169 0.000 0.837 549 P CB 0.716 31.608 31.700 -1.346 0.000 0.786 550 K N -1.987 118.187 120.400 -0.376 0.000 2.287 550 K HA 0.130 4.452 4.320 0.004 0.000 0.199 550 K C 0.373 176.860 176.600 -0.188 0.000 1.061 550 K CA 0.151 56.266 56.287 -0.287 0.000 0.976 550 K CB 0.080 32.317 32.500 -0.438 0.000 0.898 550 K HN 0.029 nan 8.250 nan 0.000 0.492 551 F N 2.407 122.311 119.950 -0.077 0.000 2.404 551 F HA 0.078 4.607 4.527 0.004 0.000 0.359 551 F C 1.119 176.660 175.800 -0.432 0.000 1.134 551 F CA -1.277 56.394 58.000 -0.549 0.000 1.160 551 F CB 0.626 38.855 39.000 -1.285 0.000 1.186 551 F HN 0.001 nan 8.300 nan 0.000 0.526 552 D N 3.747 124.112 120.400 -0.059 0.000 2.269 552 D HA -0.147 4.496 4.640 0.004 0.000 0.208 552 D C 1.993 178.350 176.300 0.097 0.000 0.963 552 D CA 0.907 54.929 54.000 0.035 0.000 0.864 552 D CB -0.005 40.849 40.800 0.089 0.000 0.936 552 D HN 0.635 nan 8.370 nan 0.000 0.505 553 W N -0.620 120.786 121.300 0.177 0.000 2.699 553 W HA -0.031 4.631 4.660 0.004 0.000 0.249 553 W C 1.200 177.793 176.519 0.124 0.000 1.280 553 W CA -0.411 56.997 57.345 0.104 0.000 1.345 553 W CB -1.201 28.274 29.460 0.024 0.000 1.128 553 W HN -0.078 nan 8.180 nan 0.000 0.642 554 F N 3.870 123.726 119.950 -0.157 0.000 2.134 554 F HA -0.237 4.292 4.527 0.004 0.000 0.299 554 F C 2.738 178.592 175.800 0.090 0.000 1.097 554 F CA 3.093 61.040 58.000 -0.089 0.000 1.264 554 F CB -0.216 38.628 39.000 -0.261 0.000 1.001 554 F HN -0.176 nan 8.300 nan 0.000 0.479 555 K N -0.551 120.014 120.400 0.276 0.000 2.152 555 K HA -0.196 4.127 4.320 0.004 0.000 0.206 555 K C 1.189 177.853 176.600 0.107 0.000 1.048 555 K CA 1.878 58.278 56.287 0.188 0.000 0.933 555 K CB -0.738 31.858 32.500 0.160 0.000 0.721 555 K HN 0.234 nan 8.250 nan 0.000 0.447 556 D N 1.379 121.853 120.400 0.124 0.000 2.371 556 D HA -0.021 4.622 4.640 0.004 0.000 0.221 556 D C 1.862 178.191 176.300 0.047 0.000 0.986 556 D CA 0.508 54.562 54.000 0.091 0.000 0.899 556 D CB 0.009 40.880 40.800 0.118 0.000 0.902 556 D HN 0.271 nan 8.370 nan 0.000 0.530 557 L N 0.005 121.228 121.223 0.001 0.000 2.265 557 L HA -0.050 4.292 4.340 0.004 0.000 0.215 557 L C 1.688 178.537 176.870 -0.035 0.000 1.117 557 L CA 0.901 55.695 54.840 -0.076 0.000 0.782 557 L CB -0.421 41.476 42.059 -0.270 0.000 0.914 557 L HN 0.136 nan 8.230 nan 0.000 0.441 558 G N 0.214 109.012 108.800 -0.004 0.000 2.136 558 G HA2 -0.264 3.699 3.960 0.004 0.000 0.242 558 G HA3 -0.264 3.699 3.960 0.004 0.000 0.242 558 G C 0.068 174.973 174.900 0.008 0.000 0.989 558 G CA -0.201 44.921 45.100 0.037 0.000 0.682 558 G HN 0.224 nan 8.290 nan 0.000 0.522 559 L N 0.063 121.239 121.223 -0.077 0.000 2.350 559 L HA 0.702 5.045 4.340 0.004 0.000 0.275 559 L C 0.669 177.383 176.870 -0.259 0.000 1.099 559 L CA -0.459 54.260 54.840 -0.202 0.000 0.808 559 L CB 1.326 43.246 42.059 -0.231 0.000 1.149 559 L HN 0.445 nan 8.230 nan 0.000 0.442 560 K N 1.326 121.369 120.400 -0.595 0.000 2.495 560 K HA 0.567 4.890 4.320 0.004 0.000 0.268 560 K C -1.696 174.947 176.600 0.073 0.000 1.008 560 K CA -1.047 55.093 56.287 -0.246 0.000 0.882 560 K CB 2.398 34.694 32.500 -0.340 0.000 1.443 560 K HN 0.497 nan 8.250 nan 0.000 0.447 561 W N 1.587 122.916 121.300 0.048 0.000 3.032 561 W HA 0.383 5.046 4.660 0.005 0.000 0.341 561 W C -1.122 175.537 176.519 0.234 0.000 1.202 561 W CA -0.917 56.541 57.345 0.189 0.000 1.132 561 W CB 1.851 31.310 29.460 -0.003 0.000 1.465 561 W HN 0.712 nan 8.180 nan 0.000 0.576 562 Y N -0.088 120.178 120.300 -0.056 0.000 2.307 562 Y HA 0.575 5.128 4.550 0.004 0.000 0.324 562 Y C 0.945 177.082 175.900 0.395 0.000 1.238 562 Y CA -0.211 57.924 58.100 0.059 0.000 1.280 562 Y CB 0.367 38.725 38.460 -0.171 0.000 1.248 562 Y HN 0.442 nan 8.280 nan 0.000 0.508 563 G N 1.302 110.367 108.800 0.442 0.000 2.551 563 G HA2 -0.010 3.952 3.960 0.004 0.000 0.216 563 G HA3 -0.010 3.952 3.960 0.004 0.000 0.216 563 G C -0.282 174.985 174.900 0.612 0.000 1.137 563 G CA 0.058 45.475 45.100 0.530 0.000 0.798 563 G HN 0.553 nan 8.290 nan 0.000 0.536 564 L N 2.588 124.131 121.223 0.533 0.000 2.277 564 L HA 0.492 4.834 4.340 0.004 0.000 0.284 564 L C -2.373 174.674 176.870 0.293 0.000 1.028 564 L CA -2.522 52.525 54.840 0.344 0.000 0.835 564 L CB 1.754 43.950 42.059 0.229 0.000 1.215 564 L HN -0.172 nan 8.230 nan 0.000 0.425 565 P HA 0.414 nan 4.420 nan 0.000 0.293 565 P C -1.484 175.728 177.300 -0.147 0.000 1.300 565 P CA -0.441 62.558 63.100 -0.169 0.000 0.792 565 P CB 1.701 32.887 31.700 -0.856 0.000 0.925 566 A N 4.060 126.785 122.820 -0.157 0.000 2.651 566 A HA 0.390 4.712 4.320 0.004 0.000 0.290 566 A C -0.529 176.801 177.584 -0.425 0.000 1.185 566 A CA -0.604 51.270 52.037 -0.272 0.000 0.746 566 A CB 0.710 19.587 19.000 -0.205 0.000 1.213 566 A HN 0.290 nan 8.150 nan 0.000 0.429 567 V N 2.834 122.302 119.914 -0.743 0.000 2.521 567 V HA 0.256 4.378 4.120 0.004 0.000 0.286 567 V C 1.313 176.945 176.094 -0.769 0.000 1.034 567 V CA 1.241 63.057 62.300 -0.807 0.000 1.045 567 V CB 1.211 32.450 31.823 -0.974 0.000 0.974 567 V HN 1.118 nan 8.190 nan 0.000 0.480 568 S N 1.958 117.423 115.700 -0.392 0.000 2.666 568 S HA 0.062 4.535 4.470 0.004 0.000 0.239 568 S C 0.770 175.316 174.600 -0.089 0.000 1.031 568 S CA -0.048 58.016 58.200 -0.228 0.000 1.015 568 S CB -0.089 63.016 63.200 -0.159 0.000 0.981 568 S HN 0.817 nan 8.310 nan 0.000 0.547 569 N N 1.036 119.686 118.700 -0.083 0.000 2.234 569 N HA 0.338 5.081 4.740 0.004 0.000 0.227 569 N C -0.188 175.357 175.510 0.060 0.000 1.151 569 N CA -0.315 52.725 53.050 -0.016 0.000 0.865 569 N CB -0.141 38.316 38.487 -0.050 0.000 1.066 569 N HN 0.375 nan 8.380 nan 0.000 0.515 570 M N 0.392 120.061 119.600 0.117 0.000 2.705 570 M HA 0.417 4.899 4.480 0.004 0.000 0.311 570 M C -0.877 175.583 176.300 0.267 0.000 1.214 570 M CA -1.017 54.411 55.300 0.214 0.000 0.920 570 M CB 2.645 35.413 32.600 0.281 0.000 1.687 570 M HN 0.038 nan 8.290 nan 0.000 0.481 571 L N 2.528 123.898 121.223 0.246 0.000 2.307 571 L HA 0.569 4.911 4.340 0.004 0.000 0.284 571 L C -1.517 175.473 176.870 0.200 0.000 1.023 571 L CA -0.930 54.030 54.840 0.200 0.000 0.810 571 L CB 1.334 43.454 42.059 0.102 0.000 1.231 571 L HN 0.588 nan 8.230 nan 0.000 0.423 572 L N 4.952 126.281 121.223 0.176 0.000 2.272 572 L HA 0.459 4.801 4.340 0.004 0.000 0.289 572 L C -0.518 176.355 176.870 0.004 0.000 1.032 572 L CA 0.188 54.987 54.840 -0.069 0.000 0.810 572 L CB 1.403 43.417 42.059 -0.075 0.000 1.205 572 L HN 0.706 nan 8.230 nan 0.000 0.422 573 E N 6.031 126.150 120.200 -0.134 0.000 2.133 573 E HA 0.518 4.870 4.350 0.004 0.000 0.274 573 E C -1.491 175.018 176.600 -0.152 0.000 0.930 573 E CA -0.520 55.827 56.400 -0.088 0.000 0.770 573 E CB 0.991 30.638 29.700 -0.089 0.000 1.104 573 E HN 0.714 nan 8.360 nan 0.000 0.403 574 I N 3.441 123.925 120.570 -0.142 0.000 2.478 574 I HA 0.308 4.480 4.170 0.004 0.000 0.287 574 I C 0.763 176.599 176.117 -0.468 0.000 1.042 574 I CA -0.884 60.179 61.300 -0.395 0.000 1.067 574 I CB 1.949 39.685 38.000 -0.440 0.000 1.233 574 I HN 0.877 nan 8.210 nan 0.000 0.431 575 G N 4.207 112.694 108.800 -0.522 0.000 2.379 575 G HA2 -0.124 3.839 3.960 0.004 0.000 0.297 575 G HA3 -0.124 3.839 3.960 0.004 0.000 0.297 575 G C 1.012 175.952 174.900 0.067 0.000 1.004 575 G CA 0.951 45.988 45.100 -0.105 0.000 0.921 575 G HN 1.583 nan 8.290 nan 0.000 0.511 576 G N -2.142 106.652 108.800 -0.011 0.000 2.232 576 G HA2 -0.198 3.765 3.960 0.004 0.000 0.226 576 G HA3 -0.198 3.765 3.960 0.004 0.000 0.226 576 G C 0.452 175.321 174.900 -0.052 0.000 0.996 576 G CA 0.249 45.359 45.100 0.016 0.000 0.626 576 G HN 1.241 nan 8.290 nan 0.000 0.509 577 L N 1.207 122.346 121.223 -0.141 0.000 2.350 577 L HA 0.550 4.892 4.340 0.004 0.000 0.275 577 L C 0.187 176.861 176.870 -0.328 0.000 1.099 577 L CA -0.487 54.166 54.840 -0.312 0.000 0.808 577 L CB 1.028 42.783 42.059 -0.505 0.000 1.149 577 L HN 0.168 nan 8.230 nan 0.000 0.442 578 E N 3.278 123.232 120.200 -0.410 0.000 2.102 578 E HA 0.302 4.655 4.350 0.004 0.000 0.263 578 E C -1.385 174.981 176.600 -0.391 0.000 0.894 578 E CA -0.318 55.921 56.400 -0.269 0.000 0.746 578 E CB 1.050 30.665 29.700 -0.141 0.000 1.129 578 E HN 0.300 nan 8.360 nan 0.000 0.416 579 F N 2.008 121.934 119.950 -0.040 0.000 2.334 579 F HA 0.067 4.597 4.527 0.004 0.000 0.365 579 F C 1.590 177.434 175.800 0.074 0.000 1.124 579 F CA -0.509 57.496 58.000 0.009 0.000 1.166 579 F CB 0.898 39.884 39.000 -0.023 0.000 1.355 579 F HN 0.388 nan 8.300 nan 0.000 0.532 580 S N 1.206 117.023 115.700 0.195 0.000 2.603 580 S HA 0.302 4.775 4.470 0.004 0.000 0.229 580 S C 0.687 175.423 174.600 0.226 0.000 0.972 580 S CA 0.160 58.467 58.200 0.177 0.000 0.935 580 S CB -0.052 63.219 63.200 0.119 0.000 0.769 580 S HN 0.497 nan 8.310 nan 0.000 0.536 581 A N 0.854 123.865 122.820 0.317 0.000 2.522 581 A HA 0.582 4.904 4.320 0.004 0.000 0.285 581 A C -0.107 177.740 177.584 0.440 0.000 1.198 581 A CA -0.652 51.612 52.037 0.378 0.000 0.742 581 A CB 0.158 19.425 19.000 0.444 0.000 1.176 581 A HN 0.996 nan 8.150 nan 0.000 0.444 582 C N 0.121 119.631 119.300 0.350 0.000 3.181 582 C HA 0.442 4.905 4.460 0.004 0.000 0.216 582 C C -2.781 172.381 174.990 0.287 0.000 1.834 582 C CA -1.840 57.360 59.018 0.304 0.000 1.208 582 C CB -0.674 27.279 27.740 0.355 0.000 2.103 582 C HN 0.533 nan 8.230 nan 0.000 0.579 583 P HA 0.213 nan 4.420 nan 0.000 0.263 583 P C -0.527 176.768 177.300 -0.009 0.000 1.175 583 P CA 1.189 64.249 63.100 -0.066 0.000 0.761 583 P CB 0.097 31.734 31.700 -0.104 0.000 0.794 584 F N -0.401 119.469 119.950 -0.133 0.000 2.613 584 F HA 0.800 5.329 4.527 0.004 0.000 0.314 584 F C -0.733 174.976 175.800 -0.153 0.000 1.075 584 F CA -1.252 56.682 58.000 -0.110 0.000 0.945 584 F CB 1.485 40.310 39.000 -0.293 0.000 1.310 584 F HN 0.382 nan 8.300 nan 0.000 0.467 585 S N 0.092 115.866 115.700 0.125 0.000 2.541 585 S HA 0.936 5.409 4.470 0.004 0.000 0.271 585 S C -0.760 173.812 174.600 -0.047 0.000 1.133 585 S CA -0.135 58.082 58.200 0.029 0.000 0.876 585 S CB 1.500 64.824 63.200 0.206 0.000 1.105 585 S HN 1.519 nan 8.310 nan 0.000 0.470 586 G N 0.282 109.007 108.800 -0.126 0.000 3.382 586 G HA2 0.739 4.701 3.960 0.004 0.000 0.183 586 G HA3 0.739 4.701 3.960 0.004 0.000 0.183 586 G C -1.508 173.420 174.900 0.047 0.000 1.246 586 G CA -0.271 44.705 45.100 -0.208 0.000 0.828 586 G HN 1.189 nan 8.290 nan 0.000 0.728 587 W N -1.297 120.019 121.300 0.026 0.000 3.118 587 W HA 0.782 5.444 4.660 0.004 0.000 0.328 587 W C -1.547 174.987 176.519 0.025 0.000 1.239 587 W CA -2.293 55.079 57.345 0.046 0.000 1.176 587 W CB 0.355 29.891 29.460 0.126 0.000 1.433 587 W HN 0.459 nan 8.180 nan 0.000 0.562 588 Y N 2.936 123.429 120.300 0.322 0.000 2.497 588 Y HA 0.158 4.710 4.550 0.004 0.000 0.334 588 Y C 1.148 177.121 175.900 0.121 0.000 1.199 588 Y CA -0.313 57.858 58.100 0.118 0.000 1.425 588 Y CB 0.972 39.408 38.460 -0.040 0.000 1.291 588 Y HN 0.434 nan 8.280 nan 0.000 0.562 589 M N 2.632 122.378 119.600 0.244 0.000 2.249 589 M HA 0.271 4.754 4.480 0.004 0.000 0.351 589 M C 1.241 177.547 176.300 0.010 0.000 1.180 589 M CA 0.193 55.573 55.300 0.134 0.000 1.127 589 M CB 1.113 33.769 32.600 0.092 0.000 1.546 589 M HN 0.895 nan 8.290 nan 0.000 0.461 590 G N 1.114 109.883 108.800 -0.051 0.000 2.469 590 G HA2 -0.263 3.700 3.960 0.004 0.000 0.220 590 G HA3 -0.263 3.700 3.960 0.004 0.000 0.220 590 G C 1.197 175.950 174.900 -0.245 0.000 1.136 590 G CA 1.533 46.517 45.100 -0.194 0.000 0.759 590 G HN 0.891 nan 8.290 nan 0.000 0.562 591 T N -0.788 113.654 114.554 -0.187 0.000 2.881 591 T HA -0.059 4.294 4.350 0.004 0.000 0.270 591 T C 1.925 176.471 174.700 -0.256 0.000 1.068 591 T CA 1.616 63.565 62.100 -0.252 0.000 1.131 591 T CB -0.306 68.374 68.868 -0.313 0.000 0.871 591 T HN 0.509 nan 8.240 nan 0.000 0.479 592 E N 0.902 120.974 120.200 -0.214 0.000 2.097 592 E HA -0.087 4.265 4.350 0.004 0.000 0.196 592 E C 2.062 178.410 176.600 -0.420 0.000 1.000 592 E CA 1.578 57.859 56.400 -0.197 0.000 0.804 592 E CB -0.341 29.372 29.700 0.021 0.000 0.740 592 E HN 0.633 nan 8.360 nan 0.000 0.454 593 I N -0.089 120.070 120.570 -0.685 0.000 2.364 593 I HA -0.047 4.126 4.170 0.004 0.000 0.241 593 I C 2.594 178.172 176.117 -0.899 0.000 1.082 593 I CA 0.943 61.574 61.300 -1.116 0.000 1.401 593 I CB -0.522 36.661 38.000 -1.361 0.000 1.126 593 I HN 0.092 nan 8.210 nan 0.000 0.429 594 G N 0.698 109.184 108.800 -0.522 0.000 2.408 594 G HA2 -0.103 3.860 3.960 0.004 0.000 0.217 594 G HA3 -0.103 3.860 3.960 0.004 0.000 0.217 594 G C 1.633 176.480 174.900 -0.088 0.000 1.150 594 G CA 0.854 45.844 45.100 -0.183 0.000 0.776 594 G HN 0.196 nan 8.290 nan 0.000 0.542 595 V N 0.720 120.534 119.914 -0.167 0.000 2.283 595 V HA 0.001 4.123 4.120 0.004 0.000 0.239 595 V C 2.866 178.896 176.094 -0.106 0.000 1.035 595 V CA 1.319 63.545 62.300 -0.122 0.000 1.018 595 V CB -0.412 31.311 31.823 -0.167 0.000 0.658 595 V HN 0.150 nan 8.190 nan 0.000 0.459 596 R N 0.863 121.268 120.500 -0.159 0.000 2.052 596 R HA 0.022 4.364 4.340 0.004 0.000 0.226 596 R C 2.063 178.314 176.300 -0.081 0.000 1.145 596 R CA 1.223 57.255 56.100 -0.114 0.000 0.952 596 R CB -1.338 28.887 30.300 -0.125 0.000 0.847 596 R HN 0.480 nan 8.270 nan 0.000 0.431 597 N N 0.629 119.198 118.700 -0.220 0.000 2.120 597 N HA -0.132 4.611 4.740 0.004 0.000 0.188 597 N C 1.968 177.541 175.510 0.106 0.000 1.024 597 N CA 1.294 54.231 53.050 -0.188 0.000 0.852 597 N CB -0.391 37.636 38.487 -0.767 0.000 1.003 597 N HN 0.422 nan 8.380 nan 0.000 0.424 598 Y N -0.730 119.518 120.300 -0.085 0.000 2.347 598 Y HA 0.029 4.582 4.550 0.004 0.000 0.294 598 Y C 1.978 177.930 175.900 0.088 0.000 1.117 598 Y CA 0.208 58.332 58.100 0.041 0.000 1.184 598 Y CB 0.290 38.737 38.460 -0.021 0.000 1.047 598 Y HN 0.071 nan 8.280 nan 0.000 0.546 599 C N -0.969 118.444 119.300 0.188 0.000 3.019 599 C HA 0.145 4.607 4.460 0.004 0.000 0.295 599 C C 0.336 175.368 174.990 0.070 0.000 1.256 599 C CA -0.675 58.415 59.018 0.120 0.000 1.706 599 C CB -0.616 27.171 27.740 0.078 0.000 2.153 599 C HN 0.266 nan 8.230 nan 0.000 0.618 600 D N 1.470 121.900 120.400 0.051 0.000 2.478 600 D HA -0.032 4.610 4.640 0.004 0.000 0.234 600 D C 0.798 177.131 176.300 0.055 0.000 1.154 600 D CA 0.683 54.702 54.000 0.032 0.000 0.874 600 D CB 0.331 41.144 40.800 0.022 0.000 1.198 600 D HN 0.413 nan 8.370 nan 0.000 0.455 601 N N -0.300 118.422 118.700 0.036 0.000 2.270 601 N HA -0.102 4.640 4.740 0.004 0.000 0.181 601 N C 1.085 176.620 175.510 0.042 0.000 1.016 601 N CA 0.534 53.610 53.050 0.043 0.000 0.870 601 N CB 0.168 38.674 38.487 0.031 0.000 0.979 601 N HN 0.159 nan 8.380 nan 0.000 0.431 602 S N 0.078 115.799 115.700 0.034 0.000 2.562 602 S HA 0.150 4.623 4.470 0.004 0.000 0.221 602 S C 1.013 175.629 174.600 0.026 0.000 0.975 602 S CA 0.376 58.592 58.200 0.027 0.000 0.918 602 S CB 0.261 63.475 63.200 0.024 0.000 0.772 602 S HN 0.214 nan 8.310 nan 0.000 0.531 603 R N 0.214 120.745 120.500 0.051 0.000 2.449 603 R HA 0.378 4.720 4.340 0.004 0.000 0.130 603 R C 1.040 177.376 176.300 0.058 0.000 1.404 603 R CA -0.357 55.783 56.100 0.066 0.000 1.271 603 R CB -0.934 29.456 30.300 0.150 0.000 1.431 603 R HN 0.220 nan 8.270 nan 0.000 0.477 604 Y N 1.231 121.645 120.300 0.189 0.000 2.395 604 Y HA 0.006 4.558 4.550 0.004 0.000 0.293 604 Y C 0.673 176.642 175.900 0.115 0.000 1.123 604 Y CA 1.039 59.245 58.100 0.176 0.000 1.227 604 Y CB -0.083 38.541 38.460 0.272 0.000 1.012 604 Y HN 0.550 nan 8.280 nan 0.000 0.552 605 N N 0.962 119.813 118.700 0.252 0.000 2.681 605 N HA -0.203 4.539 4.740 0.004 0.000 0.259 605 N C 0.237 175.832 175.510 0.142 0.000 1.066 605 N CA 0.423 53.568 53.050 0.158 0.000 0.717 605 N CB -1.041 37.512 38.487 0.109 0.000 0.885 605 N HN 0.626 nan 8.380 nan 0.000 0.547 606 I N -2.291 118.364 120.570 0.140 0.000 4.018 606 I HA 0.125 4.297 4.170 0.004 0.000 0.337 606 I C 1.764 177.944 176.117 0.105 0.000 1.327 606 I CA -0.516 60.835 61.300 0.086 0.000 1.100 606 I CB 0.011 38.011 38.000 0.000 0.000 1.025 606 I HN 0.190 nan 8.210 nan 0.000 0.396 607 L N 1.209 122.519 121.223 0.145 0.000 1.990 607 L HA -0.191 4.152 4.340 0.004 0.000 0.213 607 L C 2.720 179.756 176.870 0.277 0.000 1.072 607 L CA 1.869 56.828 54.840 0.200 0.000 0.755 607 L CB -0.512 41.643 42.059 0.161 0.000 0.889 607 L HN 0.371 nan 8.230 nan 0.000 0.432 608 E N -0.307 120.043 120.200 0.251 0.000 2.033 608 E HA -0.316 4.037 4.350 0.004 0.000 0.199 608 E C 2.070 178.690 176.600 0.034 0.000 1.011 608 E CA 1.661 58.161 56.400 0.167 0.000 0.815 608 E CB -0.209 29.546 29.700 0.093 0.000 0.755 608 E HN 0.458 nan 8.360 nan 0.000 0.451 609 E N 0.614 120.821 120.200 0.013 0.000 2.118 609 E HA -0.174 4.178 4.350 0.004 0.000 0.195 609 E C 2.152 178.701 176.600 -0.086 0.000 0.992 609 E CA 0.979 57.345 56.400 -0.057 0.000 0.804 609 E CB 0.201 29.873 29.700 -0.046 0.000 0.741 609 E HN 0.045 nan 8.360 nan 0.000 0.458 610 V N 0.872 120.792 119.914 0.009 0.000 2.379 610 V HA -0.194 3.928 4.120 0.004 0.000 0.245 610 V C 2.416 178.538 176.094 0.046 0.000 1.044 610 V CA 1.656 64.004 62.300 0.081 0.000 1.036 610 V CB -0.562 31.395 31.823 0.224 0.000 0.664 610 V HN 0.372 nan 8.190 nan 0.000 0.453 611 A N -0.649 122.229 122.820 0.097 0.000 1.969 611 A HA -0.177 4.146 4.320 0.004 0.000 0.218 611 A C 2.290 179.797 177.584 -0.129 0.000 1.169 611 A CA 1.498 53.582 52.037 0.078 0.000 0.635 611 A CB -0.362 18.811 19.000 0.288 0.000 0.810 611 A HN 0.482 nan 8.150 nan 0.000 0.445 612 K N 0.016 120.299 120.400 -0.196 0.000 2.009 612 K HA -0.150 4.173 4.320 0.004 0.000 0.210 612 K C 1.971 178.357 176.600 -0.358 0.000 1.049 612 K CA 1.689 57.816 56.287 -0.267 0.000 0.929 612 K CB -0.226 32.130 32.500 -0.240 0.000 0.714 612 K HN 0.402 nan 8.250 nan 0.000 0.440 613 K N 0.315 120.400 120.400 -0.524 0.000 2.148 613 K HA -0.038 4.285 4.320 0.004 0.000 0.204 613 K C 1.972 177.996 176.600 -0.960 0.000 1.050 613 K CA 1.089 56.801 56.287 -0.960 0.000 0.942 613 K CB -0.045 31.487 32.500 -1.614 0.000 0.724 613 K HN 0.186 nan 8.250 nan 0.000 0.446 614 M N 0.430 119.705 119.600 -0.542 0.000 2.619 614 M HA -0.065 4.417 4.480 0.004 0.000 0.251 614 M C -0.212 175.980 176.300 -0.181 0.000 1.106 614 M CA 0.532 55.678 55.300 -0.257 0.000 1.086 614 M CB -0.280 32.281 32.600 -0.065 0.000 1.465 614 M HN 0.068 nan 8.290 nan 0.000 0.506 615 D N 1.612 121.879 120.400 -0.221 0.000 2.697 615 D HA -0.155 4.488 4.640 0.004 0.000 0.238 615 D C -0.802 175.438 176.300 -0.101 0.000 1.152 615 D CA 0.346 54.248 54.000 -0.164 0.000 0.666 615 D CB -0.780 39.936 40.800 -0.139 0.000 1.037 615 D HN 0.304 nan 8.370 nan 0.000 0.423 616 L N 0.010 121.180 121.223 -0.088 0.000 2.466 616 L HA 0.260 4.602 4.340 0.004 0.000 0.257 616 L C 1.122 177.934 176.870 -0.096 0.000 1.189 616 L CA -0.533 54.292 54.840 -0.026 0.000 0.813 616 L CB 0.405 42.514 42.059 0.084 0.000 1.118 616 L HN 0.126 nan 8.230 nan 0.000 0.471 617 D N 2.006 122.383 120.400 -0.039 0.000 2.342 617 D HA 0.094 4.736 4.640 0.004 0.000 0.260 617 D C 0.281 176.469 176.300 -0.185 0.000 1.278 617 D CA 0.317 54.271 54.000 -0.078 0.000 0.910 617 D CB 0.911 41.709 40.800 -0.003 0.000 1.079 617 D HN 0.382 nan 8.370 nan 0.000 0.496 618 M N 3.102 122.455 119.600 -0.412 0.000 2.419 618 M HA 0.144 4.626 4.480 0.004 0.000 0.252 618 M C 1.322 177.352 176.300 -0.449 0.000 1.143 618 M CA -0.072 54.677 55.300 -0.918 0.000 0.985 618 M CB 0.653 32.613 32.600 -1.067 0.000 1.489 618 M HN 0.157 nan 8.290 nan 0.000 0.484 619 R N 1.221 121.618 120.500 -0.171 0.000 2.290 619 R HA 0.094 4.437 4.340 0.004 0.000 0.197 619 R C -0.099 176.231 176.300 0.049 0.000 0.913 619 R CA 0.483 56.549 56.100 -0.056 0.000 1.040 619 R CB 0.329 30.597 30.300 -0.055 0.000 0.992 619 R HN 0.275 nan 8.270 nan 0.000 0.500 620 K N -0.249 120.225 120.400 0.123 0.000 2.507 620 K HA 0.216 4.538 4.320 0.004 0.000 0.251 620 K C 0.423 177.201 176.600 0.298 0.000 0.943 620 K CA -0.501 55.889 56.287 0.171 0.000 0.794 620 K CB 1.819 34.382 32.500 0.103 0.000 1.188 620 K HN -0.157 nan 8.250 nan 0.000 0.428 621 T N -1.419 113.285 114.554 0.250 0.000 2.869 621 T HA -0.246 4.107 4.350 0.004 0.000 0.270 621 T C 1.709 176.446 174.700 0.061 0.000 1.082 621 T CA 1.842 64.019 62.100 0.129 0.000 1.123 621 T CB -0.494 68.391 68.868 0.028 0.000 0.856 621 T HN 0.655 nan 8.240 nan 0.000 0.499 622 S N 1.557 117.312 115.700 0.091 0.000 2.561 622 S HA 0.008 4.480 4.470 0.004 0.000 0.225 622 S C 2.059 176.706 174.600 0.079 0.000 0.977 622 S CA 0.538 58.774 58.200 0.060 0.000 0.926 622 S CB -0.678 62.551 63.200 0.050 0.000 0.769 622 S HN 0.762 nan 8.310 nan 0.000 0.533 623 S N 1.822 117.607 115.700 0.141 0.000 2.522 623 S HA 0.222 4.694 4.470 0.004 0.000 0.227 623 S C 0.984 175.663 174.600 0.132 0.000 0.986 623 S CA 0.221 58.512 58.200 0.151 0.000 0.929 623 S CB -0.961 62.367 63.200 0.214 0.000 0.769 623 S HN 0.612 nan 8.310 nan 0.000 0.529 624 L N 0.788 122.054 121.223 0.070 0.000 3.717 624 L HA -0.169 4.174 4.340 0.004 0.000 0.411 624 L C 1.600 178.484 176.870 0.023 0.000 1.233 624 L CA 0.752 55.582 54.840 -0.016 0.000 0.917 624 L CB -2.526 39.537 42.059 0.007 0.000 1.902 624 L HN 0.760 nan 8.230 nan 0.000 0.894 625 W N 0.053 121.369 121.300 0.026 0.000 2.363 625 W HA -0.144 4.519 4.660 0.004 0.000 0.296 625 W C 1.740 178.282 176.519 0.038 0.000 1.212 625 W CA 1.280 58.642 57.345 0.029 0.000 1.260 625 W CB -0.695 28.774 29.460 0.015 0.000 1.131 625 W HN 0.252 nan 8.180 nan 0.000 0.530 626 K N 1.078 121.100 120.400 -0.630 0.000 2.026 626 K HA -0.173 4.149 4.320 0.004 0.000 0.208 626 K C 1.529 178.025 176.600 -0.174 0.000 1.048 626 K CA 2.428 58.385 56.287 -0.550 0.000 0.929 626 K CB -0.382 31.616 32.500 -0.836 0.000 0.713 626 K HN 0.046 nan 8.250 nan 0.000 0.439 627 D N 0.584 120.897 120.400 -0.146 0.000 2.144 627 D HA -0.150 4.492 4.640 0.004 0.000 0.199 627 D C 2.007 178.326 176.300 0.031 0.000 0.984 627 D CA 1.033 55.004 54.000 -0.049 0.000 0.834 627 D CB 0.001 40.775 40.800 -0.044 0.000 0.955 627 D HN 0.216 nan 8.370 nan 0.000 0.465 628 Q N 0.276 120.119 119.800 0.072 0.000 1.993 628 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 628 Q C 2.386 178.491 176.000 0.175 0.000 0.984 628 Q CA 1.431 57.314 55.803 0.134 0.000 0.837 628 Q CB -0.263 28.573 28.738 0.165 0.000 0.902 628 Q HN 0.318 nan 8.270 nan 0.000 0.423 629 A N 1.020 123.961 122.820 0.201 0.000 1.908 629 A HA -0.202 4.121 4.320 0.004 0.000 0.218 629 A C 2.086 179.798 177.584 0.212 0.000 1.181 629 A CA 1.339 53.521 52.037 0.243 0.000 0.627 629 A CB -0.756 18.408 19.000 0.274 0.000 0.818 629 A HN 0.352 nan 8.150 nan 0.000 0.445 630 L N 0.042 121.345 121.223 0.134 0.000 2.043 630 L HA -0.157 4.185 4.340 0.004 0.000 0.212 630 L C 2.397 179.335 176.870 0.113 0.000 1.075 630 L CA 2.122 57.022 54.840 0.101 0.000 0.752 630 L CB -0.543 41.532 42.059 0.025 0.000 0.891 630 L HN 0.171 nan 8.230 nan 0.000 0.432 631 V N -0.334 119.649 119.914 0.114 0.000 2.343 631 V HA -0.217 3.906 4.120 0.004 0.000 0.247 631 V C 2.629 178.815 176.094 0.153 0.000 1.051 631 V CA 1.741 64.111 62.300 0.118 0.000 1.036 631 V CB -0.721 31.170 31.823 0.112 0.000 0.654 631 V HN 0.453 nan 8.190 nan 0.000 0.451 632 E N 0.010 120.342 120.200 0.220 0.000 2.110 632 E HA -0.160 4.193 4.350 0.004 0.000 0.193 632 E C 2.143 178.891 176.600 0.245 0.000 0.988 632 E CA 1.292 57.870 56.400 0.297 0.000 0.804 632 E CB -0.307 29.629 29.700 0.393 0.000 0.745 632 E HN 0.579 nan 8.360 nan 0.000 0.458 633 I N 1.659 122.404 120.570 0.292 0.000 2.226 633 I HA -0.251 3.922 4.170 0.004 0.000 0.245 633 I C 2.126 178.360 176.117 0.195 0.000 1.100 633 I CA 0.855 62.371 61.300 0.359 0.000 1.374 633 I CB -0.247 37.998 38.000 0.409 0.000 1.057 633 I HN 0.060 nan 8.210 nan 0.000 0.413 634 N N 0.676 119.452 118.700 0.126 0.000 2.244 634 N HA -0.093 4.650 4.740 0.004 0.000 0.183 634 N C 1.984 177.511 175.510 0.028 0.000 1.016 634 N CA 1.244 54.327 53.050 0.053 0.000 0.866 634 N CB 0.011 38.514 38.487 0.027 0.000 0.980 634 N HN 0.360 nan 8.380 nan 0.000 0.430 635 I N 1.268 121.843 120.570 0.009 0.000 2.252 635 I HA -0.217 3.955 4.170 0.004 0.000 0.245 635 I C 2.443 178.467 176.117 -0.156 0.000 1.102 635 I CA 0.717 61.963 61.300 -0.089 0.000 1.385 635 I CB -0.199 37.700 38.000 -0.168 0.000 1.064 635 I HN 0.046 nan 8.210 nan 0.000 0.414 636 A N 0.301 122.996 122.820 -0.209 0.000 1.877 636 A HA -0.166 4.156 4.320 0.004 0.000 0.216 636 A C 2.427 180.026 177.584 0.026 0.000 1.186 636 A CA 1.802 53.687 52.037 -0.254 0.000 0.620 636 A CB -0.998 17.561 19.000 -0.735 0.000 0.822 636 A HN 0.233 nan 8.150 nan 0.000 0.443 637 V N -0.030 119.926 119.914 0.070 0.000 2.287 637 V HA -0.276 3.846 4.120 0.004 0.000 0.248 637 V C 2.596 178.736 176.094 0.077 0.000 1.053 637 V CA 2.136 64.495 62.300 0.098 0.000 1.027 637 V CB -0.749 31.043 31.823 -0.052 0.000 0.646 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.553 119.681 121.223 0.019 0.000 2.056 638 L HA -0.189 4.153 4.340 0.004 0.000 0.207 638 L C 2.479 179.413 176.870 0.107 0.000 1.078 638 L CA 1.788 56.648 54.840 0.033 0.000 0.749 638 L CB -0.726 41.345 42.059 0.020 0.000 0.901 638 L HN 0.397 nan 8.230 nan 0.000 0.433 639 Y N 0.626 120.897 120.300 -0.047 0.000 2.114 639 Y HA -0.328 4.225 4.550 0.004 0.000 0.282 639 Y C 2.747 178.650 175.900 0.005 0.000 1.165 639 Y CA 1.797 59.856 58.100 -0.069 0.000 1.148 639 Y CB -0.359 37.989 38.460 -0.186 0.000 0.972 639 Y HN 0.079 nan 8.280 nan 0.000 0.504 640 S N -0.124 115.565 115.700 -0.018 0.000 2.355 640 S HA -0.130 4.342 4.470 0.004 0.000 0.222 640 S C 1.790 176.370 174.600 -0.034 0.000 1.031 640 S CA 1.286 59.441 58.200 -0.075 0.000 0.993 640 S CB -0.666 62.611 63.200 0.128 0.000 0.859 640 S HN 0.414 nan 8.310 nan 0.000 0.453 641 F N 1.980 121.879 119.950 -0.085 0.000 2.102 641 F HA -0.120 4.409 4.527 0.005 0.000 0.298 641 F C 2.676 178.422 175.800 -0.091 0.000 1.105 641 F CA 1.188 59.157 58.000 -0.052 0.000 1.239 641 F CB -0.863 38.136 39.000 -0.001 0.000 0.991 641 F HN 0.185 nan 8.300 nan 0.000 0.474 642 Q N -0.577 119.264 119.800 0.068 0.000 2.096 642 Q HA -0.175 4.168 4.340 0.004 0.000 0.204 642 Q C 2.386 178.321 176.000 -0.108 0.000 0.982 642 Q CA 1.938 57.727 55.803 -0.023 0.000 0.850 642 Q CB -0.371 28.357 28.738 -0.018 0.000 0.901 642 Q HN 0.244 nan 8.270 nan 0.000 0.422 643 S N 0.633 116.195 115.700 -0.229 0.000 2.402 643 S HA -0.109 4.363 4.470 0.004 0.000 0.229 643 S C 0.810 175.303 174.600 -0.179 0.000 1.021 643 S CA 1.179 59.215 58.200 -0.274 0.000 0.974 643 S CB -0.028 62.868 63.200 -0.507 0.000 0.800 643 S HN 0.340 nan 8.310 nan 0.000 0.484 644 D N 0.552 120.854 120.400 -0.165 0.000 2.328 644 D HA 0.162 4.804 4.640 0.004 0.000 0.221 644 D C 0.084 176.320 176.300 -0.107 0.000 1.072 644 D CA 0.105 54.022 54.000 -0.138 0.000 0.850 644 D CB 0.023 40.718 40.800 -0.175 0.000 0.922 644 D HN 0.281 nan 8.370 nan 0.000 0.516 645 K N -0.478 119.871 120.400 -0.085 0.000 3.071 645 K HA -0.139 4.184 4.320 0.004 0.000 0.265 645 K C -0.666 175.903 176.600 -0.052 0.000 1.060 645 K CA 0.113 56.363 56.287 -0.062 0.000 0.767 645 K CB -1.709 30.755 32.500 -0.061 0.000 1.241 645 K HN 0.036 nan 8.250 nan 0.000 0.486 646 V N 1.636 121.525 119.914 -0.043 0.000 2.383 646 V HA 0.094 4.217 4.120 0.004 0.000 0.275 646 V C 0.881 177.060 176.094 0.141 0.000 1.036 646 V CA -0.549 61.756 62.300 0.007 0.000 0.889 646 V CB 1.614 33.349 31.823 -0.146 0.000 0.985 646 V HN 0.218 nan 8.190 nan 0.000 0.459 647 T N 6.884 121.478 114.554 0.066 0.000 2.866 647 T HA 0.335 4.687 4.350 0.004 0.000 0.293 647 T C -0.221 174.565 174.700 0.144 0.000 1.005 647 T CA 0.858 62.928 62.100 -0.051 0.000 1.162 647 T CB 0.047 68.709 68.868 -0.344 0.000 0.968 647 T HN 0.584 nan 8.240 nan 0.000 0.530 648 I N 2.532 123.141 120.570 0.064 0.000 2.918 648 I HA 0.664 4.836 4.170 0.004 0.000 0.301 648 I C -1.477 174.691 176.117 0.084 0.000 1.312 648 I CA -1.011 60.362 61.300 0.123 0.000 1.007 648 I CB 2.003 39.993 38.000 -0.016 0.000 1.281 648 I HN 0.444 nan 8.210 nan 0.000 0.440 649 V N 4.843 124.862 119.914 0.176 0.000 2.735 649 V HA 0.501 4.624 4.120 0.004 0.000 0.310 649 V C -1.177 174.984 176.094 0.111 0.000 1.061 649 V CA -0.294 62.102 62.300 0.160 0.000 0.913 649 V CB 2.232 34.227 31.823 0.287 0.000 1.005 649 V HN 0.892 nan 8.190 nan 0.000 0.428 650 D N 3.538 123.984 120.400 0.078 0.000 2.354 650 D HA 0.202 4.844 4.640 0.004 0.000 0.247 650 D C 1.144 177.465 176.300 0.034 0.000 1.138 650 D CA 0.100 54.136 54.000 0.060 0.000 0.958 650 D CB 0.509 41.319 40.800 0.017 0.000 1.144 650 D HN 0.717 nan 8.370 nan 0.000 0.458 651 H N -0.361 118.652 119.070 -0.096 0.000 2.495 651 H HA -0.080 4.479 4.556 0.004 0.000 0.287 651 H C 0.910 176.130 175.328 -0.179 0.000 1.033 651 H CA 1.063 57.014 56.048 -0.162 0.000 1.307 651 H CB -0.485 29.134 29.762 -0.237 0.000 1.401 651 H HN 0.499 nan 8.280 nan 0.000 0.555 652 H N 0.953 119.832 119.070 -0.319 0.000 2.284 652 H HA -0.080 4.479 4.556 0.004 0.000 0.304 652 H C 2.460 177.768 175.328 -0.033 0.000 1.069 652 H CA 1.447 57.398 56.048 -0.161 0.000 1.327 652 H CB -0.343 29.297 29.762 -0.203 0.000 1.387 652 H HN 0.377 nan 8.280 nan 0.000 0.498 653 S N 0.661 116.423 115.700 0.104 0.000 2.365 653 S HA -0.203 4.270 4.470 0.004 0.000 0.225 653 S C 2.436 177.107 174.600 0.118 0.000 1.039 653 S CA 1.523 59.781 58.200 0.097 0.000 1.033 653 S CB -0.409 62.840 63.200 0.082 0.000 0.887 653 S HN 0.491 nan 8.310 nan 0.000 0.447 654 A N 0.753 123.643 122.820 0.116 0.000 1.883 654 A HA -0.114 4.208 4.320 0.004 0.000 0.217 654 A C 2.532 180.214 177.584 0.163 0.000 1.186 654 A CA 2.633 54.756 52.037 0.144 0.000 0.624 654 A CB -1.709 17.367 19.000 0.125 0.000 0.822 654 A HN 0.823 nan 8.150 nan 0.000 0.444 655 T N -2.087 112.547 114.554 0.134 0.000 2.812 655 T HA -0.117 4.235 4.350 0.004 0.000 0.264 655 T C 1.758 176.590 174.700 0.220 0.000 1.042 655 T CA 1.441 63.643 62.100 0.170 0.000 1.140 655 T CB -0.362 68.571 68.868 0.108 0.000 0.870 655 T HN 0.631 nan 8.240 nan 0.000 0.445 656 E N 1.161 121.462 120.200 0.167 0.000 2.118 656 E HA -0.140 4.213 4.350 0.004 0.000 0.195 656 E C 2.301 178.991 176.600 0.149 0.000 0.992 656 E CA 1.320 57.807 56.400 0.145 0.000 0.804 656 E CB -0.326 29.441 29.700 0.112 0.000 0.741 656 E HN 0.502 nan 8.360 nan 0.000 0.458 657 S N -0.109 115.692 115.700 0.168 0.000 2.356 657 S HA -0.135 4.338 4.470 0.004 0.000 0.223 657 S C 1.458 176.184 174.600 0.209 0.000 1.032 657 S CA 1.049 59.349 58.200 0.168 0.000 1.005 657 S CB -0.469 62.832 63.200 0.168 0.000 0.867 657 S HN 0.424 nan 8.310 nan 0.000 0.449 658 F N 2.343 122.366 119.950 0.122 0.000 2.161 658 F HA -0.147 4.382 4.527 0.004 0.000 0.300 658 F C 1.803 177.699 175.800 0.160 0.000 1.089 658 F CA 1.029 59.123 58.000 0.157 0.000 1.282 658 F CB -0.268 38.806 39.000 0.122 0.000 1.010 658 F HN 0.116 nan 8.300 nan 0.000 0.485 659 I N 0.678 121.291 120.570 0.071 0.000 2.179 659 I HA -0.284 3.889 4.170 0.004 0.000 0.242 659 I C 2.269 178.336 176.117 -0.083 0.000 1.088 659 I CA 1.477 62.757 61.300 -0.033 0.000 1.357 659 I CB -1.312 36.738 38.000 0.083 0.000 1.051 659 I HN 0.190 nan 8.210 nan 0.000 0.409 660 K N -0.497 119.901 120.400 -0.003 0.000 2.063 660 K HA -0.270 4.053 4.320 0.004 0.000 0.208 660 K C 2.184 178.780 176.600 -0.007 0.000 1.048 660 K CA 1.782 58.072 56.287 0.006 0.000 0.928 660 K CB -0.462 32.067 32.500 0.048 0.000 0.713 660 K HN 0.340 nan 8.250 nan 0.000 0.442 661 H N 0.999 120.001 119.070 -0.113 0.000 2.293 661 H HA -0.077 4.482 4.556 0.004 0.000 0.300 661 H C 2.062 177.275 175.328 -0.191 0.000 1.082 661 H CA 2.087 58.058 56.048 -0.128 0.000 1.308 661 H CB -0.135 29.558 29.762 -0.115 0.000 1.375 661 H HN 0.079 nan 8.280 nan 0.000 0.495 662 M N 0.136 119.412 119.600 -0.539 0.000 2.108 662 M HA -0.185 4.298 4.480 0.004 0.000 0.261 662 M C 1.933 178.145 176.300 -0.148 0.000 1.066 662 M CA 2.156 57.168 55.300 -0.481 0.000 1.107 662 M CB -0.064 32.204 32.600 -0.553 0.000 1.356 662 M HN 0.459 nan 8.290 nan 0.000 0.406 663 E N 0.018 120.133 120.200 -0.141 0.000 2.077 663 E HA -0.244 4.108 4.350 0.004 0.000 0.193 663 E C 1.706 178.294 176.600 -0.019 0.000 0.989 663 E CA 1.561 57.920 56.400 -0.068 0.000 0.800 663 E CB -0.329 29.328 29.700 -0.073 0.000 0.746 663 E HN 0.557 nan 8.360 nan 0.000 0.452 664 N N 0.881 119.544 118.700 -0.061 0.000 2.069 664 N HA -0.195 4.548 4.740 0.004 0.000 0.191 664 N C 1.659 177.138 175.510 -0.052 0.000 1.031 664 N CA 1.254 54.282 53.050 -0.036 0.000 0.852 664 N CB 0.063 38.544 38.487 -0.011 0.000 1.018 664 N HN 0.078 nan 8.380 nan 0.000 0.423 665 E N -0.540 119.561 120.200 -0.166 0.000 2.085 665 E HA -0.197 4.156 4.350 0.004 0.000 0.194 665 E C 1.856 178.397 176.600 -0.098 0.000 0.994 665 E CA 0.984 57.270 56.400 -0.189 0.000 0.801 665 E CB -0.483 28.987 29.700 -0.382 0.000 0.743 665 E HN 0.572 nan 8.360 nan 0.000 0.453 666 Y N 0.962 121.194 120.300 -0.113 0.000 2.181 666 Y HA -0.175 4.378 4.550 0.005 0.000 0.288 666 Y C 2.682 178.563 175.900 -0.031 0.000 1.146 666 Y CA 1.540 59.611 58.100 -0.048 0.000 1.164 666 Y CB -0.171 38.266 38.460 -0.039 0.000 0.982 666 Y HN -0.040 nan 8.280 nan 0.000 0.515 667 R N -0.733 119.832 120.500 0.108 0.000 2.062 667 R HA -0.151 4.192 4.340 0.004 0.000 0.231 667 R C 2.563 178.880 176.300 0.028 0.000 1.136 667 R CA 1.770 57.904 56.100 0.056 0.000 0.948 667 R CB -0.992 29.329 30.300 0.035 0.000 0.845 667 R HN 0.576 nan 8.270 nan 0.000 0.430 668 C N -0.786 118.524 119.300 0.016 0.000 2.500 668 C HA 0.158 4.621 4.460 0.004 0.000 0.279 668 C C 2.396 177.384 174.990 -0.002 0.000 1.288 668 C CA 0.449 59.475 59.018 0.014 0.000 1.710 668 C CB -0.518 27.242 27.740 0.033 0.000 2.052 668 C HN 0.361 nan 8.230 nan 0.000 0.488 669 R N 0.381 120.860 120.500 -0.034 0.000 2.265 669 R HA 0.295 4.637 4.340 0.004 0.000 0.194 669 R C 1.699 177.951 176.300 -0.080 0.000 0.931 669 R CA 0.910 56.975 56.100 -0.059 0.000 1.032 669 R CB 0.141 30.382 30.300 -0.099 0.000 0.980 669 R HN 0.801 nan 8.270 nan 0.000 0.497 670 G N -0.695 108.050 108.800 -0.092 0.000 2.175 670 G HA2 -0.168 3.794 3.960 0.004 0.000 0.244 670 G HA3 -0.168 3.794 3.960 0.004 0.000 0.244 670 G C 0.125 174.882 174.900 -0.239 0.000 0.982 670 G CA -0.077 44.971 45.100 -0.087 0.000 0.641 670 G HN 0.777 nan 8.290 nan 0.000 0.527 671 G N -2.249 106.287 108.800 -0.441 0.000 2.322 671 G HA2 0.563 4.525 3.960 0.004 0.000 0.295 671 G HA3 0.563 4.525 3.960 0.004 0.000 0.295 671 G C -1.021 173.536 174.900 -0.572 0.000 1.369 671 G CA 0.393 44.993 45.100 -0.833 0.000 0.821 671 G HN 1.839 nan 8.290 nan 0.000 0.536 672 C N 2.186 121.194 119.300 -0.487 0.000 2.982 672 C HA 0.693 5.156 4.460 0.004 0.000 0.372 672 C C -2.596 172.293 174.990 -0.168 0.000 1.061 672 C CA -1.124 57.756 59.018 -0.229 0.000 1.309 672 C CB 0.783 28.417 27.740 -0.177 0.000 1.766 672 C HN 0.702 nan 8.230 nan 0.000 0.504 673 P HA 0.506 nan 4.420 nan 0.000 0.275 673 P C -0.734 176.466 177.300 -0.166 0.000 1.228 673 P CA 0.303 63.036 63.100 -0.612 0.000 0.786 673 P CB 1.424 32.473 31.700 -1.085 0.000 0.927 674 A N 1.459 124.248 122.820 -0.053 0.000 2.513 674 A HA 0.412 4.735 4.320 0.004 0.000 0.296 674 A C -1.357 176.297 177.584 0.117 0.000 1.052 674 A CA -0.516 51.593 52.037 0.120 0.000 0.714 674 A CB 1.161 20.360 19.000 0.332 0.000 1.279 674 A HN 0.472 nan 8.150 nan 0.000 0.397 675 D N 1.982 122.445 120.400 0.106 0.000 2.443 675 D HA 0.178 4.821 4.640 0.004 0.000 0.221 675 D C 0.727 177.186 176.300 0.264 0.000 1.097 675 D CA -0.465 53.631 54.000 0.161 0.000 0.865 675 D CB 0.463 41.309 40.800 0.076 0.000 1.034 675 D HN 0.593 nan 8.370 nan 0.000 0.511 676 W N 3.854 125.209 121.300 0.092 0.000 2.338 676 W HA -0.225 4.438 4.660 0.005 0.000 0.304 676 W C 1.725 178.293 176.519 0.082 0.000 1.212 676 W CA 1.004 58.390 57.345 0.069 0.000 1.264 676 W CB 0.098 29.573 29.460 0.025 0.000 1.142 676 W HN 0.316 nan 8.180 nan 0.000 0.512 677 V N -0.296 119.946 119.914 0.546 0.000 2.568 677 V HA -0.312 3.810 4.120 0.004 0.000 0.253 677 V C 1.471 177.680 176.094 0.192 0.000 1.072 677 V CA 2.026 64.576 62.300 0.416 0.000 1.084 677 V CB -0.872 31.202 31.823 0.419 0.000 0.676 677 V HN 0.311 nan 8.190 nan 0.000 0.469 678 W N -1.547 119.766 121.300 0.022 0.000 2.630 678 W HA 0.228 4.890 4.660 0.004 0.000 0.275 678 W C 2.194 178.634 176.519 -0.133 0.000 1.192 678 W CA -0.090 57.233 57.345 -0.037 0.000 1.410 678 W CB -0.300 29.157 29.460 -0.004 0.000 1.075 678 W HN 0.046 nan 8.180 nan 0.000 0.581 679 I N 0.306 120.872 120.570 -0.007 0.000 2.179 679 I HA -0.131 4.041 4.170 0.004 0.000 0.242 679 I C 0.775 176.717 176.117 -0.292 0.000 1.088 679 I CA 0.900 62.069 61.300 -0.219 0.000 1.357 679 I CB -1.740 36.070 38.000 -0.316 0.000 1.051 679 I HN -0.397 nan 8.210 nan 0.000 0.409 680 V N 3.822 123.469 119.914 -0.445 0.000 2.540 680 V HA 0.024 4.147 4.120 0.004 0.000 0.297 680 V C -1.866 174.067 176.094 -0.269 0.000 1.024 680 V CA -0.879 61.146 62.300 -0.458 0.000 1.105 680 V CB -0.178 31.137 31.823 -0.846 0.000 0.938 680 V HN 0.147 nan 8.190 nan 0.000 0.482 681 P HA 0.167 nan 4.420 nan 0.000 0.270 681 P C -2.051 175.136 177.300 -0.188 0.000 1.223 681 P CA -1.202 61.789 63.100 -0.182 0.000 0.785 681 P CB 0.077 31.679 31.700 -0.164 0.000 0.923 682 P HA 0.098 nan 4.420 nan 0.000 0.257 682 P C -0.175 177.024 177.300 -0.168 0.000 1.325 682 P CA 0.744 63.739 63.100 -0.175 0.000 0.850 682 P CB -0.019 31.571 31.700 -0.184 0.000 1.324 683 M N -4.313 115.158 119.600 -0.215 0.000 2.550 683 M HA 0.556 5.038 4.480 0.004 0.000 0.292 683 M C -0.284 175.932 176.300 -0.140 0.000 1.221 683 M CA -0.582 54.609 55.300 -0.182 0.000 0.873 683 M CB 2.013 34.479 32.600 -0.223 0.000 1.727 683 M HN -0.344 nan 8.290 nan 0.000 0.459 684 S N 0.597 116.258 115.700 -0.064 0.000 3.521 684 S HA -0.186 4.287 4.470 0.004 0.000 0.328 684 S C 1.136 175.718 174.600 -0.031 0.000 1.165 684 S CA 0.902 59.099 58.200 -0.005 0.000 0.941 684 S CB -2.119 61.150 63.200 0.116 0.000 0.951 684 S HN 1.275 nan 8.310 nan 0.000 0.539 685 G N 2.431 111.185 108.800 -0.077 0.000 2.833 685 G HA2 -0.407 3.555 3.960 0.004 0.000 0.226 685 G HA3 -0.407 3.555 3.960 0.004 0.000 0.226 685 G C 1.475 176.243 174.900 -0.219 0.000 1.228 685 G CA 1.996 47.050 45.100 -0.077 0.000 0.779 685 G HN 1.417 nan 8.290 nan 0.000 0.651 686 S N 0.747 116.044 115.700 -0.673 0.000 2.555 686 S HA 0.038 4.511 4.470 0.004 0.000 0.230 686 S C 2.152 176.763 174.600 0.019 0.000 0.978 686 S CA 1.082 58.828 58.200 -0.757 0.000 0.934 686 S CB -0.395 62.125 63.200 -1.133 0.000 0.766 686 S HN 0.857 nan 8.310 nan 0.000 0.533 687 I N 0.746 121.332 120.570 0.026 0.000 3.735 687 I HA 0.230 4.403 4.170 0.004 0.000 0.310 687 I C 0.362 176.602 176.117 0.205 0.000 1.270 687 I CA -0.206 61.172 61.300 0.129 0.000 1.207 687 I CB -0.594 37.477 38.000 0.118 0.000 1.013 687 I HN 0.212 nan 8.210 nan 0.000 0.452 688 T N -1.478 113.192 114.554 0.194 0.000 2.859 688 T HA 0.461 4.814 4.350 0.004 0.000 0.281 688 T C -1.609 173.258 174.700 0.277 0.000 1.005 688 T CA -1.974 60.247 62.100 0.202 0.000 1.025 688 T CB 1.702 70.637 68.868 0.112 0.000 0.977 688 T HN -0.065 nan 8.240 nan 0.000 0.458 689 P HA -0.054 nan 4.420 nan 0.000 0.226 689 P C 1.805 179.304 177.300 0.331 0.000 1.153 689 P CA 0.654 63.935 63.100 0.301 0.000 0.777 689 P CB -0.303 31.514 31.700 0.196 0.000 0.794 690 V N -3.046 117.011 119.914 0.239 0.000 2.343 690 V HA -0.242 3.881 4.120 0.004 0.000 0.247 690 V C 2.373 178.534 176.094 0.112 0.000 1.051 690 V CA 1.421 63.817 62.300 0.161 0.000 1.036 690 V CB -2.362 29.475 31.823 0.024 0.000 0.654 690 V HN -0.086 nan 8.190 nan 0.000 0.451 691 F N 1.663 121.574 119.950 -0.064 0.000 2.147 691 F HA -0.249 4.280 4.527 0.004 0.000 0.301 691 F C 2.443 178.375 175.800 0.221 0.000 1.084 691 F CA 2.463 60.455 58.000 -0.013 0.000 1.268 691 F CB -0.283 38.637 39.000 -0.134 0.000 1.009 691 F HN 0.291 nan 8.300 nan 0.000 0.486 692 H N -1.240 118.153 119.070 0.539 0.000 2.539 692 H HA 0.106 4.664 4.556 0.004 0.000 0.269 692 H C 0.252 175.832 175.328 0.419 0.000 0.980 692 H CA 0.200 56.529 56.048 0.468 0.000 1.152 692 H CB -0.047 29.960 29.762 0.409 0.000 1.407 692 H HN 0.250 nan 8.280 nan 0.000 0.564 693 Q N 1.986 122.073 119.800 0.480 0.000 2.340 693 Q HA 0.155 4.497 4.340 0.004 0.000 0.259 693 Q C -0.617 175.633 176.000 0.416 0.000 0.964 693 Q CA -0.423 55.608 55.803 0.380 0.000 0.900 693 Q CB 0.781 29.703 28.738 0.307 0.000 1.228 693 Q HN 0.230 nan 8.270 nan 0.000 0.449 694 E N 3.489 123.876 120.200 0.310 0.000 2.398 694 E HA 0.265 4.618 4.350 0.004 0.000 0.263 694 E C -0.435 176.307 176.600 0.237 0.000 1.046 694 E CA 0.298 56.840 56.400 0.237 0.000 0.908 694 E CB 0.845 30.660 29.700 0.192 0.000 0.963 694 E HN 0.599 nan 8.360 nan 0.000 0.431 695 M N 2.056 121.801 119.600 0.241 0.000 2.593 695 M HA 0.443 4.926 4.480 0.004 0.000 0.290 695 M C -1.215 175.205 176.300 0.199 0.000 1.244 695 M CA -0.723 54.734 55.300 0.263 0.000 0.857 695 M CB 1.814 34.623 32.600 0.348 0.000 1.738 695 M HN 0.258 nan 8.290 nan 0.000 0.461 696 L N 1.389 122.735 121.223 0.204 0.000 2.381 696 L HA 0.517 4.859 4.340 0.004 0.000 0.274 696 L C -0.764 176.154 176.870 0.080 0.000 0.988 696 L CA -0.431 54.518 54.840 0.183 0.000 0.824 696 L CB 1.979 44.204 42.059 0.276 0.000 1.263 696 L HN 0.693 nan 8.230 nan 0.000 0.410 697 N N 2.614 121.365 118.700 0.085 0.000 2.400 697 N HA 0.614 5.357 4.740 0.004 0.000 0.288 697 N C -1.719 173.835 175.510 0.073 0.000 1.024 697 N CA -0.361 52.675 53.050 -0.023 0.000 0.894 697 N CB 1.471 39.977 38.487 0.031 0.000 1.173 697 N HN 0.496 nan 8.380 nan 0.000 0.487 698 Y N -0.270 120.052 120.300 0.036 0.000 2.713 698 Y HA 0.439 4.991 4.550 0.004 0.000 0.335 698 Y C -1.498 174.405 175.900 0.006 0.000 1.222 698 Y CA -1.326 56.789 58.100 0.025 0.000 1.061 698 Y CB 0.779 39.267 38.460 0.047 0.000 1.314 698 Y HN 0.234 nan 8.280 nan 0.000 0.453 699 R N 2.057 122.694 120.500 0.228 0.000 2.288 699 R HA 0.640 4.982 4.340 0.004 0.000 0.326 699 R C -1.394 174.981 176.300 0.124 0.000 0.959 699 R CA -0.610 55.549 56.100 0.098 0.000 0.834 699 R CB 1.227 31.554 30.300 0.045 0.000 1.157 699 R HN 0.627 nan 8.270 nan 0.000 0.470 700 L N 2.228 123.503 121.223 0.087 0.000 2.334 700 L HA 0.506 4.848 4.340 0.004 0.000 0.275 700 L C 0.579 177.459 176.870 0.018 0.000 1.036 700 L CA -0.829 54.052 54.840 0.068 0.000 0.807 700 L CB 1.959 44.063 42.059 0.074 0.000 1.231 700 L HN 0.609 nan 8.230 nan 0.000 0.438 701 T N -0.469 114.101 114.554 0.027 0.000 2.895 701 T HA 0.573 4.926 4.350 0.004 0.000 0.283 701 T C -2.607 172.130 174.700 0.061 0.000 1.014 701 T CA -2.186 59.921 62.100 0.012 0.000 1.037 701 T CB 1.564 70.438 68.868 0.010 0.000 1.006 701 T HN 0.217 nan 8.240 nan 0.000 0.468 702 P HA 0.382 nan 4.420 nan 0.000 0.272 702 P C -0.657 176.549 177.300 -0.157 0.000 1.230 702 P CA -0.386 62.664 63.100 -0.083 0.000 0.788 702 P CB 0.576 32.209 31.700 -0.112 0.000 0.949 703 S N 0.105 115.651 115.700 -0.256 0.000 2.537 703 S HA 0.609 5.082 4.470 0.004 0.000 0.270 703 S C -1.239 173.105 174.600 -0.427 0.000 1.142 703 S CA -0.811 57.230 58.200 -0.266 0.000 0.870 703 S CB 0.477 63.595 63.200 -0.137 0.000 1.112 703 S HN 0.115 nan 8.310 nan 0.000 0.466 704 F N 1.882 121.750 119.950 -0.136 0.000 2.404 704 F HA 0.561 5.090 4.527 0.004 0.000 0.345 704 F C 1.065 176.750 175.800 -0.190 0.000 1.110 704 F CA -0.032 57.880 58.000 -0.147 0.000 1.130 704 F CB 1.071 39.950 39.000 -0.202 0.000 1.129 704 F HN 0.540 nan 8.300 nan 0.000 0.500 705 E N 2.274 122.488 120.200 0.024 0.000 2.359 705 E HA 0.277 4.630 4.350 0.004 0.000 0.266 705 E C -1.241 175.304 176.600 -0.092 0.000 0.920 705 E CA -0.914 55.415 56.400 -0.118 0.000 0.788 705 E CB 1.948 31.616 29.700 -0.053 0.000 1.279 705 E HN 0.487 nan 8.360 nan 0.000 0.438 706 Y N 0.760 121.071 120.300 0.018 0.000 2.314 706 Y HA 0.145 4.697 4.550 0.004 0.000 0.334 706 Y C 0.996 176.886 175.900 -0.018 0.000 1.266 706 Y CA -0.203 57.895 58.100 -0.003 0.000 1.391 706 Y CB 0.941 39.385 38.460 -0.027 0.000 1.306 706 Y HN 0.272 nan 8.280 nan 0.000 0.558 707 Q N 1.113 121.000 119.800 0.145 0.000 2.456 707 Q HA 0.555 4.898 4.340 0.004 0.000 0.284 707 Q C -2.991 172.971 176.000 -0.064 0.000 1.061 707 Q CA -2.411 53.405 55.803 0.022 0.000 0.799 707 Q CB 1.768 30.505 28.738 -0.002 0.000 1.445 707 Q HN 0.292 nan 8.270 nan 0.000 0.411 708 P HA 0.123 nan 4.420 nan 0.000 0.273 708 P C -0.833 176.244 177.300 -0.373 0.000 1.250 708 P CA -0.223 62.749 63.100 -0.214 0.000 0.793 708 P CB 0.415 32.004 31.700 -0.186 0.000 1.011 709 D N 1.189 121.244 120.400 -0.575 0.000 2.348 709 D HA 0.071 4.713 4.640 0.004 0.000 0.253 709 D C -1.424 174.210 176.300 -1.110 0.000 1.161 709 D CA -1.197 52.175 54.000 -1.046 0.000 0.876 709 D CB 0.727 40.534 40.800 -1.655 0.000 1.160 709 D HN 0.147 nan 8.370 nan 0.000 0.459 710 P HA -0.163 nan 4.420 nan 0.000 0.216 710 P C 1.261 178.027 177.300 -0.890 0.000 1.150 710 P CA 1.268 63.751 63.100 -1.029 0.000 0.843 710 P CB -0.075 30.565 31.700 -1.768 0.000 0.787 711 W N -1.005 119.859 121.300 -0.726 0.000 2.525 711 W HA 0.062 4.725 4.660 0.004 0.000 0.259 711 W C 1.310 177.830 176.519 0.002 0.000 1.253 711 W CA 0.351 57.558 57.345 -0.231 0.000 1.262 711 W CB -1.985 27.493 29.460 0.030 0.000 1.122 711 W HN -0.148 nan 8.180 nan 0.000 0.607 712 N N 0.455 118.981 118.700 -0.290 0.000 2.409 712 N HA -0.071 4.672 4.740 0.004 0.000 0.179 712 N C 1.615 177.092 175.510 -0.055 0.000 1.032 712 N CA 2.203 55.187 53.050 -0.109 0.000 0.898 712 N CB -0.254 38.094 38.487 -0.231 0.000 0.971 712 N HN 0.523 nan 8.380 nan 0.000 0.441 713 T N -3.769 110.721 114.554 -0.108 0.000 2.987 713 T HA 0.041 4.394 4.350 0.004 0.000 0.248 713 T C 0.704 175.379 174.700 -0.041 0.000 0.997 713 T CA -0.226 61.829 62.100 -0.076 0.000 1.013 713 T CB -0.245 68.550 68.868 -0.122 0.000 1.077 713 T HN 0.081 nan 8.240 nan 0.000 0.483 714 H N 1.537 120.522 119.070 -0.141 0.000 3.094 714 H HA 0.360 4.919 4.556 0.004 0.000 0.320 714 H C -0.588 174.646 175.328 -0.157 0.000 1.000 714 H CA 0.154 56.095 56.048 -0.180 0.000 1.413 714 H CB 0.312 29.935 29.762 -0.230 0.000 1.405 714 H HN 0.101 nan 8.280 nan 0.000 0.586 715 V N 7.649 127.094 119.914 -0.782 0.000 2.334 715 V HA 0.039 4.162 4.120 0.004 0.000 0.267 715 V C -0.388 175.271 176.094 -0.726 0.000 1.040 715 V CA -0.374 61.629 62.300 -0.495 0.000 0.866 715 V CB -0.306 31.356 31.823 -0.267 0.000 1.019 715 V HN 0.756 nan 8.190 nan 0.000 0.468 716 W N 5.533 126.698 121.300 -0.226 0.000 2.181 716 W HA 0.230 4.892 4.660 0.004 0.000 0.335 716 W C 1.293 177.790 176.519 -0.035 0.000 1.310 716 W CA -0.137 57.197 57.345 -0.018 0.000 1.226 716 W CB 0.635 30.150 29.460 0.092 0.000 1.155 716 W HN 0.511 nan 8.180 nan 0.000 0.565 717 K N 2.059 122.599 120.400 0.234 0.000 2.306 717 K HA 0.404 4.726 4.320 0.004 0.000 0.200 717 K C 0.811 177.509 176.600 0.162 0.000 1.083 717 K CA 0.526 56.892 56.287 0.132 0.000 0.959 717 K CB 0.370 32.908 32.500 0.064 0.000 0.994 717 K HN 0.691 nan 8.250 nan 0.000 0.492 718 G N 0.000 108.941 108.800 0.234 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 45.201 45.100 0.168 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925