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 3jt6_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.145 176.300 -0.258 0.000 0.893 299 R CA 0.000 55.883 56.100 -0.362 0.000 0.921 299 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 300 F N 4.689 124.696 119.950 0.094 0.000 2.399 300 F HA 0.520 5.050 4.527 0.004 0.000 0.334 300 F C 0.349 176.188 175.800 0.065 0.000 1.097 300 F CA -0.823 57.241 58.000 0.106 0.000 1.076 300 F CB 1.288 40.323 39.000 0.057 0.000 1.162 300 F HN 0.108 nan 8.300 nan 0.000 0.495 301 L N 3.259 124.616 121.223 0.223 0.000 2.365 301 L HA 0.491 4.833 4.340 0.005 0.000 0.273 301 L C -0.664 176.268 176.870 0.103 0.000 1.000 301 L CA -0.929 53.942 54.840 0.052 0.000 0.819 301 L CB 2.252 44.189 42.059 -0.204 0.000 1.284 301 L HN 0.598 nan 8.230 nan 0.000 0.418 302 K N 2.515 122.958 120.400 0.072 0.000 2.164 302 K HA 0.670 4.993 4.320 0.005 0.000 0.258 302 K C -1.017 175.612 176.600 0.048 0.000 0.951 302 K CA -0.689 55.632 56.287 0.057 0.000 0.844 302 K CB 2.576 35.091 32.500 0.025 0.000 1.099 302 K HN 0.390 nan 8.250 nan 0.000 0.435 303 V N -0.608 119.318 119.914 0.020 0.000 2.656 303 V HA 0.575 4.697 4.120 0.005 0.000 0.307 303 V C -0.892 175.164 176.094 -0.063 0.000 1.051 303 V CA -0.950 61.359 62.300 0.014 0.000 0.893 303 V CB 1.637 33.481 31.823 0.035 0.000 0.999 303 V HN 0.757 nan 8.190 nan 0.000 0.426 304 K N 3.415 123.789 120.400 -0.044 0.000 2.259 304 K HA 0.466 4.789 4.320 0.005 0.000 0.252 304 K C -0.729 175.815 176.600 -0.093 0.000 0.936 304 K CA -0.681 55.496 56.287 -0.184 0.000 0.810 304 K CB 1.747 33.991 32.500 -0.427 0.000 1.143 304 K HN 0.916 nan 8.250 nan 0.000 0.427 305 N N 3.830 122.463 118.700 -0.112 0.000 2.422 305 N HA 0.092 4.834 4.740 0.005 0.000 0.266 305 N C -0.375 175.124 175.510 -0.019 0.000 1.007 305 N CA -0.269 52.809 53.050 0.046 0.000 0.941 305 N CB 0.533 39.052 38.487 0.054 0.000 1.115 305 N HN 0.676 nan 8.380 nan 0.000 0.492 306 W N 2.167 123.550 121.300 0.138 0.000 3.180 306 W HA 0.149 4.811 4.660 0.003 0.000 0.254 306 W C 1.935 178.518 176.519 0.107 0.000 1.318 306 W CA -0.191 57.232 57.345 0.130 0.000 1.608 306 W CB 0.415 29.977 29.460 0.170 0.000 1.124 306 W HN 0.680 nan 8.180 nan 0.000 0.694 307 E N -0.612 119.722 120.200 0.222 0.000 2.201 307 E HA -0.090 4.262 4.350 0.005 0.000 0.193 307 E C 2.051 178.661 176.600 0.016 0.000 0.957 307 E CA 1.621 58.053 56.400 0.053 0.000 0.858 307 E CB 0.182 29.822 29.700 -0.102 0.000 0.816 307 E HN 0.128 nan 8.360 nan 0.000 0.475 308 T N -2.609 111.949 114.554 0.007 0.000 3.023 308 T HA 0.114 4.466 4.350 0.005 0.000 0.253 308 T C 0.151 174.817 174.700 -0.057 0.000 1.038 308 T CA 0.295 62.381 62.100 -0.023 0.000 0.962 308 T CB 0.224 69.079 68.868 -0.021 0.000 1.018 308 T HN -0.023 nan 8.240 nan 0.000 0.521 309 D N 0.585 120.928 120.400 -0.094 0.000 2.983 309 D HA -0.119 4.524 4.640 0.005 0.000 0.225 309 D C -0.287 175.919 176.300 -0.157 0.000 1.174 309 D CA 0.427 54.326 54.000 -0.168 0.000 0.831 309 D CB -2.041 38.672 40.800 -0.145 0.000 1.104 309 D HN 0.442 nan 8.370 nan 0.000 0.421 310 V N 0.747 120.585 119.914 -0.127 0.000 2.470 310 V HA 0.177 4.300 4.120 0.005 0.000 0.276 310 V C 0.926 176.926 176.094 -0.157 0.000 1.040 310 V CA -0.307 61.919 62.300 -0.123 0.000 1.008 310 V CB 1.607 33.371 31.823 -0.099 0.000 0.990 310 V HN -0.054 nan 8.190 nan 0.000 0.477 311 V N 7.359 127.182 119.914 -0.151 0.000 2.435 311 V HA 0.504 4.627 4.120 0.005 0.000 0.290 311 V C 0.029 176.033 176.094 -0.150 0.000 1.030 311 V CA -0.405 61.804 62.300 -0.152 0.000 0.881 311 V CB 1.519 33.263 31.823 -0.132 0.000 0.983 311 V HN 0.630 nan 8.190 nan 0.000 0.445 312 L N 3.376 124.486 121.223 -0.188 0.000 2.303 312 L HA 0.735 5.078 4.340 0.005 0.000 0.266 312 L C -0.099 176.759 176.870 -0.020 0.000 1.011 312 L CA -0.512 54.201 54.840 -0.211 0.000 0.818 312 L CB 2.479 44.130 42.059 -0.681 0.000 1.326 312 L HN 0.520 nan 8.230 nan 0.000 0.435 313 T N -0.275 114.377 114.554 0.163 0.000 2.847 313 T HA 0.201 4.554 4.350 0.005 0.000 0.291 313 T C -1.014 173.896 174.700 0.350 0.000 0.998 313 T CA -0.486 61.738 62.100 0.208 0.000 0.967 313 T CB 1.200 70.097 68.868 0.049 0.000 0.954 313 T HN 0.430 nan 8.240 nan 0.000 0.441 314 D N 2.570 123.177 120.400 0.346 0.000 2.317 314 D HA 0.219 4.861 4.640 0.005 0.000 0.234 314 D C 0.924 177.426 176.300 0.336 0.000 1.112 314 D CA -0.287 53.865 54.000 0.254 0.000 0.840 314 D CB 1.563 42.505 40.800 0.237 0.000 1.078 314 D HN 0.615 nan 8.370 nan 0.000 0.486 315 T N 1.059 115.748 114.554 0.226 0.000 2.971 315 T HA -0.037 4.316 4.350 0.005 0.000 0.252 315 T C 1.878 176.530 174.700 -0.080 0.000 1.022 315 T CA -0.242 61.950 62.100 0.154 0.000 0.980 315 T CB 0.081 69.055 68.868 0.176 0.000 1.044 315 T HN 0.249 nan 8.240 nan 0.000 0.501 316 L N 3.239 124.442 121.223 -0.033 0.000 2.127 316 L HA -0.124 4.219 4.340 0.005 0.000 0.211 316 L C 2.624 179.332 176.870 -0.269 0.000 1.089 316 L CA 1.974 56.760 54.840 -0.091 0.000 0.757 316 L CB -0.885 41.176 42.059 0.003 0.000 0.899 316 L HN 0.583 nan 8.230 nan 0.000 0.434 317 H N -1.160 117.569 119.070 -0.569 0.000 2.489 317 H HA -0.164 4.395 4.556 0.005 0.000 0.295 317 H C 2.017 177.038 175.328 -0.511 0.000 1.082 317 H CA 1.573 56.941 56.048 -1.134 0.000 1.295 317 H CB -0.871 28.222 29.762 -1.114 0.000 1.380 317 H HN 0.439 nan 8.280 nan 0.000 0.548 318 L N 0.469 121.072 121.223 -1.034 0.000 2.191 318 L HA -0.116 4.227 4.340 0.005 0.000 0.212 318 L C 2.090 178.772 176.870 -0.313 0.000 1.103 318 L CA 1.116 55.582 54.840 -0.622 0.000 0.769 318 L CB -0.249 41.490 42.059 -0.533 0.000 0.908 318 L HN 0.113 nan 8.230 nan 0.000 0.438 319 K N -0.020 120.230 120.400 -0.250 0.000 2.505 319 K HA 0.085 4.407 4.320 0.005 0.000 0.192 319 K C 0.793 177.350 176.600 -0.072 0.000 1.025 319 K CA 0.053 56.265 56.287 -0.125 0.000 1.086 319 K CB 0.126 32.576 32.500 -0.082 0.000 0.840 319 K HN 0.135 nan 8.250 nan 0.000 0.514 320 S N 0.937 116.578 115.700 -0.098 0.000 2.545 320 S HA 0.127 4.600 4.470 0.005 0.000 0.275 320 S C 1.185 175.782 174.600 -0.006 0.000 1.299 320 S CA -0.113 58.082 58.200 -0.008 0.000 1.048 320 S CB 0.974 64.183 63.200 0.015 0.000 0.938 320 S HN 0.386 nan 8.310 nan 0.000 0.496 321 T N 3.557 118.124 114.554 0.021 0.000 3.151 321 T HA 0.309 4.662 4.350 0.005 0.000 0.239 321 T C 0.913 175.628 174.700 0.026 0.000 0.979 321 T CA -0.305 61.805 62.100 0.016 0.000 1.194 321 T CB -0.758 68.119 68.868 0.015 0.000 0.982 321 T HN 0.539 nan 8.240 nan 0.000 0.428 322 L N 2.050 123.294 121.223 0.034 0.000 2.503 322 L HA 0.231 4.574 4.340 0.005 0.000 0.287 322 L C 0.561 177.458 176.870 0.044 0.000 1.252 322 L CA 0.083 54.944 54.840 0.034 0.000 0.835 322 L CB 0.019 42.096 42.059 0.030 0.000 1.099 322 L HN 0.368 nan 8.230 nan 0.000 0.516 323 E N -0.381 119.842 120.200 0.040 0.000 2.283 323 E HA 0.122 4.475 4.350 0.005 0.000 0.267 323 E C 0.610 177.241 176.600 0.051 0.000 1.045 323 E CA 0.050 56.476 56.400 0.044 0.000 0.884 323 E CB 1.438 31.160 29.700 0.036 0.000 1.106 323 E HN 0.726 nan 8.360 nan 0.000 0.408 324 T N -1.318 113.270 114.554 0.057 0.000 3.035 324 T HA 0.174 4.526 4.350 0.005 0.000 0.259 324 T C 1.421 176.153 174.700 0.054 0.000 1.078 324 T CA 0.496 62.632 62.100 0.061 0.000 1.132 324 T CB 0.144 69.054 68.868 0.071 0.000 0.900 324 T HN 0.766 nan 8.240 nan 0.000 0.480 325 G N 0.373 109.203 108.800 0.049 0.000 2.217 325 G HA2 -0.243 3.720 3.960 0.005 0.000 0.246 325 G HA3 -0.243 3.720 3.960 0.005 0.000 0.246 325 G C 0.265 175.193 174.900 0.047 0.000 0.990 325 G CA -0.132 44.996 45.100 0.047 0.000 0.627 325 G HN 0.759 nan 8.290 nan 0.000 0.522 326 C N 1.651 120.980 119.300 0.048 0.000 2.405 326 C HA 0.855 5.318 4.460 0.005 0.000 0.365 326 C C 1.034 176.048 174.990 0.040 0.000 1.233 326 C CA 0.475 59.519 59.018 0.044 0.000 2.230 326 C CB 0.905 28.669 27.740 0.041 0.000 2.443 326 C HN 0.907 nan 8.230 nan 0.000 0.556 327 T N -1.030 113.549 114.554 0.042 0.000 2.926 327 T HA 0.382 4.735 4.350 0.005 0.000 0.289 327 T C 0.504 175.205 174.700 0.001 0.000 1.054 327 T CA -0.529 61.594 62.100 0.039 0.000 1.015 327 T CB 1.041 69.957 68.868 0.079 0.000 1.167 327 T HN 0.599 nan 8.240 nan 0.000 0.526 328 E N -0.374 119.791 120.200 -0.058 0.000 2.331 328 E HA -0.104 4.249 4.350 0.005 0.000 0.199 328 E C 1.113 177.551 176.600 -0.269 0.000 1.008 328 E CA 1.519 57.810 56.400 -0.181 0.000 0.843 328 E CB -0.332 29.208 29.700 -0.266 0.000 0.761 328 E HN 0.780 nan 8.360 nan 0.000 0.507 329 H N -1.438 117.637 119.070 0.008 0.000 2.740 329 H HA 0.416 4.974 4.556 0.004 0.000 0.265 329 H C -0.170 175.162 175.328 0.006 0.000 0.978 329 H CA -0.095 55.956 56.048 0.006 0.000 1.198 329 H CB 1.063 30.829 29.762 0.007 0.000 1.467 329 H HN -0.010 nan 8.280 nan 0.000 0.511 330 I N 0.280 120.910 120.570 0.101 0.000 2.692 330 I HA 0.204 4.377 4.170 0.005 0.000 0.293 330 I C -1.370 174.772 176.117 0.041 0.000 1.200 330 I CA -0.892 60.448 61.300 0.067 0.000 1.036 330 I CB 1.694 39.735 38.000 0.069 0.000 1.258 330 I HN 0.090 nan 8.210 nan 0.000 0.421 331 C N 7.794 127.112 119.300 0.030 0.000 2.273 331 C HA 0.538 5.001 4.460 0.005 0.000 0.328 331 C C 0.765 175.775 174.990 0.034 0.000 1.275 331 C CA -0.518 58.515 59.018 0.026 0.000 1.704 331 C CB 0.319 28.064 27.740 0.009 0.000 2.326 331 C HN 0.803 nan 8.230 nan 0.000 0.517 332 M N 4.963 124.589 119.600 0.044 0.000 2.655 332 M HA 0.200 4.683 4.480 0.005 0.000 0.311 332 M C 1.757 178.098 176.300 0.068 0.000 1.229 332 M CA 0.041 55.373 55.300 0.053 0.000 0.972 332 M CB -0.051 32.581 32.600 0.053 0.000 1.366 332 M HN 0.979 nan 8.290 nan 0.000 0.500 333 G N 1.302 110.141 108.800 0.065 0.000 2.479 333 G HA2 -0.203 3.760 3.960 0.005 0.000 0.220 333 G HA3 -0.203 3.760 3.960 0.005 0.000 0.220 333 G C 1.473 176.450 174.900 0.128 0.000 1.115 333 G CA 1.474 46.627 45.100 0.087 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.560 334 S N -0.510 115.258 115.700 0.113 0.000 2.540 334 S HA 0.335 4.808 4.470 0.005 0.000 0.218 334 S C 0.740 175.427 174.600 0.145 0.000 0.977 334 S CA -0.605 57.681 58.200 0.143 0.000 0.918 334 S CB 0.216 63.478 63.200 0.103 0.000 0.806 334 S HN 0.006 nan 8.310 nan 0.000 0.496 335 I N 2.785 123.427 120.570 0.119 0.000 2.598 335 I HA 0.126 4.299 4.170 0.005 0.000 0.284 335 I C 1.519 177.723 176.117 0.145 0.000 1.140 335 I CA 0.081 61.445 61.300 0.107 0.000 1.420 335 I CB 0.214 38.260 38.000 0.076 0.000 1.387 335 I HN 0.341 nan 8.210 nan 0.000 0.553 336 M N 7.084 126.773 119.600 0.148 0.000 2.067 336 M HA -0.052 4.430 4.480 0.005 0.000 0.260 336 M C 0.446 176.790 176.300 0.073 0.000 1.069 336 M CA 2.066 57.480 55.300 0.190 0.000 1.117 336 M CB 0.150 32.842 32.600 0.152 0.000 1.334 336 M HN 0.469 nan 8.290 nan 0.000 0.407 337 L N 1.556 122.786 121.223 0.012 0.000 2.445 337 L HA 0.410 4.752 4.340 0.005 0.000 0.252 337 L C -2.100 174.787 176.870 0.029 0.000 1.105 337 L CA -1.774 53.049 54.840 -0.029 0.000 0.943 337 L CB 0.033 42.025 42.059 -0.112 0.000 1.277 337 L HN 0.204 nan 8.230 nan 0.000 0.465 349 R N 2.757 123.256 120.500 -0.001 0.000 2.573 349 R HA 0.740 5.082 4.340 0.005 0.000 0.272 349 R C 0.118 176.429 176.300 0.018 0.000 1.009 349 R CA -0.297 55.808 56.100 0.008 0.000 1.059 349 R CB 1.765 32.070 30.300 0.009 0.000 1.112 349 R HN 0.722 nan 8.270 nan 0.000 0.517 350 T N 1.768 116.336 114.554 0.024 0.000 2.882 350 T HA 0.089 4.442 4.350 0.005 0.000 0.287 350 T C 1.105 175.831 174.700 0.043 0.000 1.014 350 T CA -0.623 61.494 62.100 0.029 0.000 1.049 350 T CB 1.008 69.892 68.868 0.026 0.000 1.001 350 T HN 0.443 nan 8.240 nan 0.000 0.525 351 K N 1.067 121.493 120.400 0.043 0.000 2.113 351 K HA -0.208 4.115 4.320 0.005 0.000 0.208 351 K C 1.863 178.503 176.600 0.067 0.000 1.047 351 K CA 1.721 58.042 56.287 0.056 0.000 0.928 351 K CB -0.198 32.325 32.500 0.037 0.000 0.716 351 K HN 0.670 nan 8.250 nan 0.000 0.446 352 D N 1.610 122.039 120.400 0.049 0.000 2.092 352 D HA -0.214 4.428 4.640 0.005 0.000 0.193 352 D C 2.056 178.397 176.300 0.068 0.000 0.994 352 D CA 1.771 55.801 54.000 0.050 0.000 0.828 352 D CB 0.016 40.836 40.800 0.033 0.000 0.963 352 D HN 0.379 nan 8.370 nan 0.000 0.450 353 Q N -0.627 119.208 119.800 0.058 0.000 2.378 353 Q HA -0.045 4.298 4.340 0.005 0.000 0.205 353 Q C 2.114 178.155 176.000 0.068 0.000 0.954 353 Q CA 0.371 56.207 55.803 0.055 0.000 0.901 353 Q CB -0.139 28.622 28.738 0.038 0.000 0.981 353 Q HN 0.353 nan 8.270 nan 0.000 0.483 354 L N 0.091 121.368 121.223 0.090 0.000 2.095 354 L HA 0.055 4.398 4.340 0.005 0.000 0.204 354 L C 2.052 178.988 176.870 0.111 0.000 1.080 354 L CA 1.230 56.134 54.840 0.108 0.000 0.759 354 L CB -0.516 41.622 42.059 0.132 0.000 0.914 354 L HN 0.143 nan 8.230 nan 0.000 0.439 355 F N 1.611 121.564 119.950 0.005 0.000 2.134 355 F HA -0.061 4.469 4.527 0.005 0.000 0.299 355 F C -0.558 175.235 175.800 -0.011 0.000 1.097 355 F CA 1.344 59.325 58.000 -0.031 0.000 1.264 355 F CB -1.447 37.525 39.000 -0.047 0.000 1.001 355 F HN 0.151 nan 8.300 nan 0.000 0.479 356 P HA -0.212 nan 4.420 nan 0.000 0.216 356 P C 2.064 179.306 177.300 -0.096 0.000 1.153 356 P CA 1.799 64.867 63.100 -0.054 0.000 0.858 356 P CB -0.251 31.469 31.700 0.034 0.000 0.789 357 L N -0.879 120.317 121.223 -0.045 0.000 2.093 357 L HA -0.111 4.232 4.340 0.005 0.000 0.208 357 L C 2.756 179.629 176.870 0.005 0.000 1.085 357 L CA 1.478 56.319 54.840 0.002 0.000 0.755 357 L CB -1.217 40.861 42.059 0.032 0.000 0.904 357 L HN -0.062 nan 8.230 nan 0.000 0.435 358 A N 0.310 123.066 122.820 -0.106 0.000 1.877 358 A HA -0.258 4.064 4.320 0.005 0.000 0.216 358 A C 2.404 179.869 177.584 -0.198 0.000 1.186 358 A CA 2.016 53.960 52.037 -0.155 0.000 0.620 358 A CB -0.460 18.212 19.000 -0.546 0.000 0.822 358 A HN 0.320 nan 8.150 nan 0.000 0.443 359 K N -0.296 119.812 120.400 -0.487 0.000 2.032 359 K HA -0.223 4.100 4.320 0.005 0.000 0.209 359 K C 2.092 178.640 176.600 -0.088 0.000 1.048 359 K CA 1.781 57.828 56.287 -0.399 0.000 0.927 359 K CB -0.209 32.003 32.500 -0.480 0.000 0.712 359 K HN 0.621 nan 8.250 nan 0.000 0.441 360 E N -0.304 119.878 120.200 -0.030 0.000 2.023 360 E HA -0.238 4.114 4.350 0.005 0.000 0.196 360 E C 1.895 178.562 176.600 0.113 0.000 1.003 360 E CA 1.601 58.034 56.400 0.054 0.000 0.809 360 E CB -0.274 29.461 29.700 0.059 0.000 0.755 360 E HN 0.366 nan 8.360 nan 0.000 0.449 361 F N 1.333 121.298 119.950 0.024 0.000 2.091 361 F HA -0.222 4.307 4.527 0.004 0.000 0.299 361 F C 1.921 177.784 175.800 0.105 0.000 1.103 361 F CA 1.583 59.628 58.000 0.075 0.000 1.228 361 F CB -0.344 38.709 39.000 0.088 0.000 0.984 361 F HN 0.020 nan 8.300 nan 0.000 0.477 362 L N -0.129 121.037 121.223 -0.096 0.000 2.093 362 L HA -0.203 4.139 4.340 0.005 0.000 0.208 362 L C 2.210 179.098 176.870 0.031 0.000 1.085 362 L CA 1.361 56.167 54.840 -0.056 0.000 0.755 362 L CB -0.937 41.212 42.059 0.151 0.000 0.904 362 L HN 0.095 nan 8.230 nan 0.000 0.435 363 D N 0.039 120.496 120.400 0.094 0.000 2.106 363 D HA -0.230 4.413 4.640 0.005 0.000 0.191 363 D C 2.284 178.621 176.300 0.062 0.000 0.997 363 D CA 1.307 55.416 54.000 0.181 0.000 0.834 363 D CB -0.199 40.776 40.800 0.292 0.000 0.956 363 D HN 0.350 nan 8.370 nan 0.000 0.448 364 Q N -0.952 118.821 119.800 -0.045 0.000 2.061 364 Q HA -0.200 4.143 4.340 0.005 0.000 0.204 364 Q C 2.095 177.886 176.000 -0.348 0.000 0.984 364 Q CA 1.291 57.022 55.803 -0.119 0.000 0.846 364 Q CB -0.291 28.424 28.738 -0.038 0.000 0.902 364 Q HN 0.401 nan 8.270 nan 0.000 0.421 365 Y N 0.033 119.870 120.300 -0.771 0.000 2.097 365 Y HA -0.319 4.234 4.550 0.005 0.000 0.282 365 Y C 1.759 177.173 175.900 -0.810 0.000 1.152 365 Y CA 1.671 59.038 58.100 -1.222 0.000 1.136 365 Y CB -0.662 37.019 38.460 -1.299 0.000 0.975 365 Y HN 0.110 nan 8.280 nan 0.000 0.498 366 Y N -0.017 119.819 120.300 -0.774 0.000 2.207 366 Y HA -0.241 4.312 4.550 0.005 0.000 0.287 366 Y C 2.852 178.473 175.900 -0.464 0.000 1.156 366 Y CA 1.834 59.483 58.100 -0.751 0.000 1.182 366 Y CB -0.643 37.243 38.460 -0.956 0.000 0.979 366 Y HN 0.116 nan 8.280 nan 0.000 0.521 367 S N -0.550 115.065 115.700 -0.142 0.000 2.370 367 S HA -0.245 4.228 4.470 0.005 0.000 0.226 367 S C 2.297 176.792 174.600 -0.174 0.000 1.033 367 S CA 1.503 59.648 58.200 -0.093 0.000 1.011 367 S CB -0.644 62.494 63.200 -0.102 0.000 0.852 367 S HN 0.669 nan 8.310 nan 0.000 0.457 368 S N 2.475 118.012 115.700 -0.273 0.000 2.382 368 S HA -0.080 4.393 4.470 0.005 0.000 0.228 368 S C 1.712 176.181 174.600 -0.219 0.000 1.027 368 S CA 1.194 59.287 58.200 -0.179 0.000 0.991 368 S CB -0.852 62.289 63.200 -0.097 0.000 0.823 368 S HN 0.726 nan 8.310 nan 0.000 0.469 369 I N -1.949 118.368 120.570 -0.422 0.000 3.749 369 I HA 0.363 4.536 4.170 0.005 0.000 0.314 369 I C 0.056 176.054 176.117 -0.197 0.000 1.267 369 I CA -0.378 60.717 61.300 -0.341 0.000 1.169 369 I CB -0.623 37.053 38.000 -0.539 0.000 1.009 369 I HN 0.026 nan 8.210 nan 0.000 0.444 370 K N 1.721 122.038 120.400 -0.138 0.000 3.096 370 K HA -0.155 4.168 4.320 0.005 0.000 0.266 370 K C -0.107 176.483 176.600 -0.017 0.000 1.043 370 K CA 0.341 56.595 56.287 -0.056 0.000 0.758 370 K CB -1.000 31.475 32.500 -0.042 0.000 1.260 370 K HN 0.496 nan 8.250 nan 0.000 0.481 371 R N -0.000 120.500 120.500 0.000 0.000 2.615 371 R HA 0.147 4.489 4.340 0.005 0.000 0.448 371 R C -0.342 176.017 176.300 0.098 0.000 1.009 371 R CA -0.419 55.723 56.100 0.070 0.000 1.111 371 R CB -0.090 30.285 30.300 0.125 0.000 1.461 371 R HN 0.178 nan 8.270 nan 0.000 0.587 372 F N 1.311 121.229 119.950 -0.054 0.000 2.571 372 F HA 0.272 4.801 4.527 0.005 0.000 0.384 372 F C 1.428 177.297 175.800 0.114 0.000 1.058 372 F CA 1.800 59.781 58.000 -0.031 0.000 1.200 372 F CB 0.661 39.635 39.000 -0.044 0.000 1.077 372 F HN 0.550 nan 8.300 nan 0.000 0.558 373 G N 3.055 111.795 108.800 -0.099 0.000 2.176 373 G HA2 -0.285 3.677 3.960 0.005 0.000 0.253 373 G HA3 -0.285 3.677 3.960 0.005 0.000 0.253 373 G C 0.258 175.097 174.900 -0.101 0.000 0.979 373 G CA 0.202 45.191 45.100 -0.185 0.000 0.641 373 G HN 1.126 nan 8.290 nan 0.000 0.530 374 S N -0.184 115.490 115.700 -0.042 0.000 2.584 374 S HA 0.442 4.915 4.470 0.005 0.000 0.270 374 S C 1.398 175.941 174.600 -0.095 0.000 1.346 374 S CA 0.628 58.804 58.200 -0.040 0.000 1.018 374 S CB 1.856 65.060 63.200 0.006 0.000 0.899 374 S HN 0.526 nan 8.310 nan 0.000 0.542 375 K N 1.291 121.651 120.400 -0.067 0.000 2.034 375 K HA -0.242 4.081 4.320 0.005 0.000 0.214 375 K C 2.284 178.831 176.600 -0.089 0.000 1.051 375 K CA 1.668 57.909 56.287 -0.077 0.000 0.931 375 K CB -0.984 31.491 32.500 -0.042 0.000 0.715 375 K HN 0.808 nan 8.250 nan 0.000 0.446 376 A N 0.619 123.412 122.820 -0.044 0.000 1.948 376 A HA -0.254 4.069 4.320 0.005 0.000 0.220 376 A C 2.077 179.552 177.584 -0.182 0.000 1.177 376 A CA 1.936 53.964 52.037 -0.014 0.000 0.636 376 A CB -0.960 18.107 19.000 0.111 0.000 0.815 376 A HN 0.670 nan 8.150 nan 0.000 0.449 377 H N -1.378 117.344 119.070 -0.580 0.000 2.299 377 H HA -0.121 4.437 4.556 0.005 0.000 0.302 377 H C 2.098 177.064 175.328 -0.602 0.000 1.078 377 H CA 1.505 56.877 56.048 -1.126 0.000 1.323 377 H CB -0.077 29.091 29.762 -0.990 0.000 1.381 377 H HN 0.330 nan 8.280 nan 0.000 0.498 378 M N 1.031 120.351 119.600 -0.468 0.000 2.065 378 M HA -0.172 4.311 4.480 0.005 0.000 0.259 378 M C 1.818 177.984 176.300 -0.222 0.000 1.069 378 M CA 1.286 56.352 55.300 -0.390 0.000 1.110 378 M CB -1.011 31.418 32.600 -0.284 0.000 1.328 378 M HN 0.325 nan 8.290 nan 0.000 0.405 379 D N -0.243 120.065 120.400 -0.152 0.000 2.133 379 D HA -0.191 4.452 4.640 0.005 0.000 0.195 379 D C 2.100 178.373 176.300 -0.045 0.000 0.997 379 D CA 1.316 55.269 54.000 -0.078 0.000 0.840 379 D CB -0.363 40.411 40.800 -0.043 0.000 0.947 379 D HN 0.193 nan 8.370 nan 0.000 0.452 380 R N 0.573 121.045 120.500 -0.047 0.000 2.092 380 R HA 0.015 4.358 4.340 0.005 0.000 0.231 380 R C 2.261 178.580 176.300 0.031 0.000 1.119 380 R CA 0.756 56.879 56.100 0.038 0.000 0.970 380 R CB -0.642 29.746 30.300 0.146 0.000 0.864 380 R HN 0.193 nan 8.270 nan 0.000 0.440 381 L N 0.208 121.410 121.223 -0.035 0.000 1.994 381 L HA -0.167 4.175 4.340 0.005 0.000 0.208 381 L C 2.561 179.494 176.870 0.105 0.000 1.071 381 L CA 2.135 56.997 54.840 0.036 0.000 0.745 381 L CB -0.670 41.358 42.059 -0.051 0.000 0.892 381 L HN 0.410 nan 8.230 nan 0.000 0.431 382 E N 0.352 120.552 120.200 -0.001 0.000 2.085 382 E HA -0.306 4.047 4.350 0.005 0.000 0.194 382 E C 2.082 178.676 176.600 -0.010 0.000 0.994 382 E CA 1.629 58.010 56.400 -0.032 0.000 0.801 382 E CB -0.006 29.657 29.700 -0.063 0.000 0.743 382 E HN 0.469 nan 8.360 nan 0.000 0.453 383 E N -0.030 120.178 120.200 0.014 0.000 2.051 383 E HA -0.175 4.178 4.350 0.005 0.000 0.192 383 E C 2.146 178.778 176.600 0.052 0.000 0.991 383 E CA 1.459 57.878 56.400 0.031 0.000 0.799 383 E CB 0.066 29.794 29.700 0.046 0.000 0.748 383 E HN 0.201 nan 8.360 nan 0.000 0.449 384 V N 2.132 122.086 119.914 0.067 0.000 2.295 384 V HA -0.315 3.808 4.120 0.005 0.000 0.246 384 V C 2.471 178.622 176.094 0.095 0.000 1.049 384 V CA 2.133 64.450 62.300 0.027 0.000 1.024 384 V CB -0.955 30.779 31.823 -0.149 0.000 0.648 384 V HN 0.456 nan 8.190 nan 0.000 0.447 385 N N 0.087 118.892 118.700 0.175 0.000 2.021 385 N HA -0.288 4.455 4.740 0.005 0.000 0.198 385 N C 1.971 177.411 175.510 -0.117 0.000 1.041 385 N CA 2.043 55.000 53.050 -0.155 0.000 0.862 385 N CB -0.078 38.132 38.487 -0.462 0.000 1.048 385 N HN 0.496 nan 8.380 nan 0.000 0.427 386 K N 0.666 121.025 120.400 -0.069 0.000 2.026 386 K HA -0.173 4.150 4.320 0.005 0.000 0.208 386 K C 2.060 178.659 176.600 -0.002 0.000 1.048 386 K CA 1.245 57.506 56.287 -0.044 0.000 0.929 386 K CB -0.205 32.279 32.500 -0.027 0.000 0.713 386 K HN 0.329 nan 8.250 nan 0.000 0.439 387 E N 0.954 121.176 120.200 0.036 0.000 2.085 387 E HA -0.199 4.154 4.350 0.005 0.000 0.194 387 E C 1.975 178.626 176.600 0.086 0.000 0.994 387 E CA 1.024 57.468 56.400 0.073 0.000 0.801 387 E CB -0.010 29.764 29.700 0.124 0.000 0.743 387 E HN 0.249 nan 8.360 nan 0.000 0.453 388 I N 1.260 121.884 120.570 0.091 0.000 2.179 388 I HA -0.306 3.866 4.170 0.005 0.000 0.242 388 I C 2.488 178.633 176.117 0.048 0.000 1.088 388 I CA 1.793 63.153 61.300 0.101 0.000 1.357 388 I CB -0.448 37.632 38.000 0.133 0.000 1.051 388 I HN 0.233 nan 8.210 nan 0.000 0.409 389 E N 0.397 120.599 120.200 0.004 0.000 2.110 389 E HA -0.230 4.123 4.350 0.005 0.000 0.193 389 E C 2.125 178.725 176.600 -0.000 0.000 0.988 389 E CA 1.621 58.013 56.400 -0.013 0.000 0.804 389 E CB -0.359 29.313 29.700 -0.047 0.000 0.745 389 E HN 0.387 nan 8.360 nan 0.000 0.458 390 S N 0.062 115.767 115.700 0.007 0.000 2.425 390 S HA -0.063 4.410 4.470 0.005 0.000 0.225 390 S C 2.020 176.631 174.600 0.018 0.000 1.024 390 S CA 1.314 59.520 58.200 0.010 0.000 0.951 390 S CB -0.162 63.044 63.200 0.010 0.000 0.796 390 S HN 0.522 nan 8.310 nan 0.000 0.498 391 T N -3.676 110.896 114.554 0.031 0.000 2.986 391 T HA 0.372 4.725 4.350 0.005 0.000 0.264 391 T C 0.698 175.418 174.700 0.035 0.000 0.964 391 T CA 0.817 62.935 62.100 0.031 0.000 0.895 391 T CB -0.003 68.889 68.868 0.040 0.000 1.163 391 T HN 0.337 nan 8.240 nan 0.000 0.517 392 S N -0.408 115.319 115.700 0.046 0.000 2.765 392 S HA -0.132 4.341 4.470 0.005 0.000 0.266 392 S C 0.256 174.899 174.600 0.072 0.000 1.302 392 S CA 1.363 59.592 58.200 0.049 0.000 1.274 392 S CB -2.093 61.124 63.200 0.028 0.000 1.559 392 S HN 1.074 nan 8.310 nan 0.000 0.658 393 T N -0.599 114.014 114.554 0.098 0.000 2.626 393 T HA 0.709 5.062 4.350 0.005 0.000 0.299 393 T C -2.009 172.837 174.700 0.243 0.000 1.181 393 T CA 0.009 62.186 62.100 0.128 0.000 1.053 393 T CB 1.490 70.366 68.868 0.012 0.000 1.566 393 T HN 0.808 nan 8.240 nan 0.000 0.486 394 Y N -0.529 119.777 120.300 0.011 0.000 2.656 394 Y HA 0.775 5.328 4.550 0.005 0.000 0.334 394 Y C -1.520 174.393 175.900 0.022 0.000 1.179 394 Y CA -1.257 56.861 58.100 0.031 0.000 1.050 394 Y CB 0.993 39.491 38.460 0.064 0.000 1.308 394 Y HN 0.383 nan 8.280 nan 0.000 0.456 395 Q N 2.677 122.499 119.800 0.035 0.000 2.256 395 Q HA 0.466 4.808 4.340 0.005 0.000 0.257 395 Q C -0.846 175.175 176.000 0.035 0.000 0.936 395 Q CA -0.741 55.036 55.803 -0.044 0.000 0.903 395 Q CB 2.608 31.361 28.738 0.025 0.000 1.263 395 Q HN 0.803 nan 8.270 nan 0.000 0.440 396 L N 2.686 123.890 121.223 -0.033 0.000 2.380 396 L HA 0.189 4.532 4.340 0.005 0.000 0.273 396 L C 0.789 177.684 176.870 0.042 0.000 1.138 396 L CA -0.523 54.347 54.840 0.051 0.000 0.832 396 L CB 0.349 42.412 42.059 0.006 0.000 1.124 396 L HN 0.227 nan 8.230 nan 0.000 0.454 397 K N 1.860 122.291 120.400 0.051 0.000 2.336 397 K HA -0.011 4.311 4.320 0.005 0.000 0.262 397 K C 0.574 177.154 176.600 -0.034 0.000 0.992 397 K CA -0.202 56.091 56.287 0.010 0.000 0.927 397 K CB 0.492 32.995 32.500 0.004 0.000 0.956 397 K HN 0.452 nan 8.250 nan 0.000 0.495 398 D N 0.745 121.125 120.400 -0.032 0.000 2.104 398 D HA -0.157 4.486 4.640 0.005 0.000 0.194 398 D C 1.723 177.987 176.300 -0.060 0.000 0.994 398 D CA 2.271 56.242 54.000 -0.048 0.000 0.830 398 D CB -0.402 40.378 40.800 -0.032 0.000 0.959 398 D HN 0.745 nan 8.370 nan 0.000 0.452 399 T N -0.721 113.795 114.554 -0.062 0.000 2.720 399 T HA -0.184 4.168 4.350 0.005 0.000 0.268 399 T C 1.799 176.402 174.700 -0.161 0.000 1.037 399 T CA 1.367 63.428 62.100 -0.064 0.000 1.144 399 T CB -0.429 68.418 68.868 -0.036 0.000 0.864 399 T HN 0.246 nan 8.240 nan 0.000 0.444 400 E N 0.759 120.774 120.200 -0.308 0.000 2.107 400 E HA 0.059 4.412 4.350 0.005 0.000 0.191 400 E C 2.118 178.760 176.600 0.071 0.000 0.982 400 E CA 0.801 57.018 56.400 -0.305 0.000 0.809 400 E CB -0.270 29.323 29.700 -0.178 0.000 0.756 400 E HN 0.346 nan 8.360 nan 0.000 0.459 401 L N 1.047 122.253 121.223 -0.029 0.000 2.046 401 L HA -0.148 4.195 4.340 0.005 0.000 0.208 401 L C 2.053 178.885 176.870 -0.064 0.000 1.077 401 L CA 1.474 56.253 54.840 -0.102 0.000 0.747 401 L CB -0.133 41.821 42.059 -0.175 0.000 0.896 401 L HN 0.095 nan 8.230 nan 0.000 0.432 402 I N -1.587 118.973 120.570 -0.017 0.000 2.179 402 I HA -0.340 3.833 4.170 0.005 0.000 0.242 402 I C 2.370 178.571 176.117 0.140 0.000 1.088 402 I CA 1.748 63.059 61.300 0.018 0.000 1.357 402 I CB -0.440 37.569 38.000 0.015 0.000 1.051 402 I HN 0.375 nan 8.210 nan 0.000 0.409 403 Y N 1.519 121.882 120.300 0.106 0.000 2.181 403 Y HA -0.168 4.385 4.550 0.005 0.000 0.288 403 Y C 2.360 178.454 175.900 0.324 0.000 1.146 403 Y CA 1.620 59.876 58.100 0.260 0.000 1.164 403 Y CB -0.749 37.851 38.460 0.234 0.000 0.982 403 Y HN 0.080 nan 8.280 nan 0.000 0.515 404 G N 0.029 109.017 108.800 0.314 0.000 2.421 404 G HA2 -0.286 3.677 3.960 0.005 0.000 0.216 404 G HA3 -0.286 3.677 3.960 0.005 0.000 0.216 404 G C 1.815 176.677 174.900 -0.064 0.000 1.171 404 G CA 1.072 46.253 45.100 0.135 0.000 0.775 404 G HN 0.610 nan 8.290 nan 0.000 0.543 405 A N 0.680 123.449 122.820 -0.085 0.000 1.902 405 A HA 0.005 4.327 4.320 0.005 0.000 0.217 405 A C 2.299 179.906 177.584 0.037 0.000 1.181 405 A CA 1.972 53.947 52.037 -0.103 0.000 0.623 405 A CB -0.363 18.586 19.000 -0.084 0.000 0.818 405 A HN 0.373 nan 8.150 nan 0.000 0.443 406 K N -1.481 118.988 120.400 0.114 0.000 2.097 406 K HA -0.170 4.153 4.320 0.005 0.000 0.206 406 K C 1.899 178.541 176.600 0.070 0.000 1.049 406 K CA 1.744 58.176 56.287 0.242 0.000 0.933 406 K CB -0.255 32.422 32.500 0.296 0.000 0.717 406 K HN 0.667 nan 8.250 nan 0.000 0.442 407 H N -0.460 118.521 119.070 -0.148 0.000 2.448 407 H HA 0.095 4.654 4.556 0.005 0.000 0.292 407 H C 1.837 177.027 175.328 -0.231 0.000 1.035 407 H CA 1.004 56.858 56.048 -0.323 0.000 1.349 407 H CB 0.069 29.541 29.762 -0.484 0.000 1.425 407 H HN 0.221 nan 8.280 nan 0.000 0.539 408 A N 0.468 123.196 122.820 -0.152 0.000 1.940 408 A HA -0.215 4.108 4.320 0.005 0.000 0.219 408 A C 2.002 179.579 177.584 -0.011 0.000 1.176 408 A CA 1.539 53.379 52.037 -0.328 0.000 0.631 408 A CB -0.903 17.510 19.000 -0.977 0.000 0.814 408 A HN 0.611 nan 8.150 nan 0.000 0.446 409 W N 0.797 122.069 121.300 -0.046 0.000 2.381 409 W HA -0.074 4.588 4.660 0.005 0.000 0.301 409 W C 2.334 178.807 176.519 -0.076 0.000 1.205 409 W CA 1.373 58.743 57.345 0.042 0.000 1.285 409 W CB -0.635 28.853 29.460 0.048 0.000 1.133 409 W HN 0.363 nan 8.180 nan 0.000 0.521 410 R N 0.347 120.752 120.500 -0.158 0.000 2.096 410 R HA -0.167 4.176 4.340 0.005 0.000 0.235 410 R C 1.514 177.631 176.300 -0.305 0.000 1.127 410 R CA 1.764 57.531 56.100 -0.554 0.000 0.968 410 R CB -0.497 29.050 30.300 -1.254 0.000 0.861 410 R HN 0.052 nan 8.270 nan 0.000 0.440 411 N N 0.377 118.967 118.700 -0.184 0.000 2.461 411 N HA 0.009 4.752 4.740 0.005 0.000 0.188 411 N C -0.378 175.099 175.510 -0.055 0.000 1.134 411 N CA 0.627 53.607 53.050 -0.118 0.000 0.878 411 N CB 0.469 38.898 38.487 -0.097 0.000 0.972 411 N HN 0.158 nan 8.380 nan 0.000 0.456 412 A N 1.078 123.915 122.820 0.028 0.000 2.655 412 A HA 0.155 4.478 4.320 0.005 0.000 0.297 412 A C 1.461 179.050 177.584 0.009 0.000 1.461 412 A CA -0.167 51.901 52.037 0.051 0.000 1.146 412 A CB -0.315 18.777 19.000 0.154 0.000 1.108 412 A HN 0.274 nan 8.150 nan 0.000 0.550 413 S N 2.618 118.286 115.700 -0.053 0.000 2.442 413 S HA -0.177 4.296 4.470 0.005 0.000 0.236 413 S C 1.424 176.001 174.600 -0.037 0.000 1.007 413 S CA 1.207 59.378 58.200 -0.049 0.000 0.965 413 S CB -0.233 62.906 63.200 -0.103 0.000 0.773 413 S HN 0.754 nan 8.310 nan 0.000 0.504 414 R N -0.247 120.200 120.500 -0.088 0.000 2.334 414 R HA 0.272 4.614 4.340 0.005 0.000 0.220 414 R C 0.127 176.441 176.300 0.023 0.000 0.917 414 R CA 0.014 56.075 56.100 -0.066 0.000 1.073 414 R CB -0.186 29.901 30.300 -0.356 0.000 1.056 414 R HN 0.442 nan 8.270 nan 0.000 0.506 415 C N 0.459 119.767 119.300 0.014 0.000 2.255 415 C HA 0.240 4.703 4.460 0.005 0.000 0.326 415 C C 1.926 176.888 174.990 -0.046 0.000 1.258 415 C CA -0.707 58.342 59.018 0.052 0.000 1.676 415 C CB 0.568 28.410 27.740 0.170 0.000 2.314 415 C HN 0.292 nan 8.230 nan 0.000 0.509 416 V N 5.904 125.741 119.914 -0.129 0.000 3.041 416 V HA 0.154 4.276 4.120 0.005 0.000 0.260 416 V C 1.904 178.012 176.094 0.024 0.000 1.105 416 V CA 2.310 64.426 62.300 -0.307 0.000 1.125 416 V CB -0.197 31.481 31.823 -0.243 0.000 0.730 416 V HN 1.083 nan 8.190 nan 0.000 0.479 417 G N -0.785 108.075 108.800 0.099 0.000 3.314 417 G HA2 0.012 3.975 3.960 0.005 0.000 0.238 417 G HA3 0.012 3.975 3.960 0.005 0.000 0.238 417 G C 1.285 176.238 174.900 0.089 0.000 1.184 417 G CA -0.316 44.861 45.100 0.128 0.000 0.806 417 G HN 0.436 nan 8.290 nan 0.000 0.536 418 R N -0.253 120.263 120.500 0.027 0.000 2.316 418 R HA 0.159 4.502 4.340 0.005 0.000 0.202 418 R C 2.010 177.841 176.300 -0.783 0.000 1.029 418 R CA 0.022 55.901 56.100 -0.368 0.000 1.018 418 R CB -0.138 30.085 30.300 -0.128 0.000 0.888 418 R HN 0.456 nan 8.270 nan 0.000 0.471 419 I N 0.985 121.177 120.570 -0.630 0.000 2.567 419 I HA -0.255 3.918 4.170 0.005 0.000 0.257 419 I C 1.282 177.172 176.117 -0.378 0.000 1.184 419 I CA 1.310 62.278 61.300 -0.553 0.000 1.451 419 I CB 0.184 38.104 38.000 -0.134 0.000 1.089 419 I HN 0.178 nan 8.210 nan 0.000 0.441 420 Q N 0.450 119.997 119.800 -0.421 0.000 2.360 420 Q HA -0.090 4.253 4.340 0.005 0.000 0.202 420 Q C 1.579 177.083 176.000 -0.828 0.000 0.915 420 Q CA 0.361 55.925 55.803 -0.400 0.000 0.943 420 Q CB -0.183 28.491 28.738 -0.106 0.000 1.064 420 Q HN 0.801 nan 8.270 nan 0.000 0.511 421 W N 1.133 121.711 121.300 -1.202 0.000 2.350 421 W HA -0.190 4.473 4.660 0.005 0.000 0.289 421 W C 1.297 177.467 176.519 -0.581 0.000 1.215 421 W CA 1.495 57.968 57.345 -1.454 0.000 1.236 421 W CB -1.046 27.747 29.460 -1.113 0.000 1.130 421 W HN 0.157 nan 8.180 nan 0.000 0.541 422 S N 0.960 115.772 115.700 -1.481 0.000 2.522 422 S HA 0.016 4.489 4.470 0.005 0.000 0.227 422 S C 0.461 174.760 174.600 -0.502 0.000 0.986 422 S CA 0.270 57.712 58.200 -1.263 0.000 0.929 422 S CB -0.348 61.972 63.200 -1.467 0.000 0.769 422 S HN 0.122 nan 8.310 nan 0.000 0.529 423 K N 1.595 121.811 120.400 -0.308 0.000 2.354 423 K HA 0.617 4.940 4.320 0.005 0.000 0.257 423 K C -1.250 175.423 176.600 0.121 0.000 1.062 423 K CA -0.265 55.980 56.287 -0.070 0.000 0.971 423 K CB 1.267 33.759 32.500 -0.013 0.000 1.305 423 K HN 0.251 nan 8.250 nan 0.000 0.449 424 L N 1.715 122.994 121.223 0.094 0.000 2.505 424 L HA 0.353 4.695 4.340 0.005 0.000 0.266 424 L C -1.575 175.277 176.870 -0.030 0.000 0.954 424 L CA -0.566 54.356 54.840 0.137 0.000 0.852 424 L CB 2.130 44.344 42.059 0.259 0.000 1.282 424 L HN 0.403 nan 8.230 nan 0.000 0.403 425 Q N 3.020 122.752 119.800 -0.113 0.000 2.294 425 Q HA 0.581 4.924 4.340 0.005 0.000 0.257 425 Q C -1.564 174.101 176.000 -0.559 0.000 0.955 425 Q CA -0.098 55.470 55.803 -0.392 0.000 0.936 425 Q CB 1.318 29.756 28.738 -0.500 0.000 1.188 425 Q HN 0.539 nan 8.270 nan 0.000 0.420 426 V N 6.180 125.757 119.914 -0.560 0.000 2.347 426 V HA 0.413 4.536 4.120 0.005 0.000 0.280 426 V C -0.764 174.984 176.094 -0.575 0.000 1.021 426 V CA -0.538 61.498 62.300 -0.440 0.000 0.847 426 V CB 0.482 32.161 31.823 -0.240 0.000 0.990 426 V HN 0.648 nan 8.190 nan 0.000 0.444 427 F N 2.718 122.529 119.950 -0.231 0.000 2.385 427 F HA 0.362 4.892 4.527 0.005 0.000 0.360 427 F C 0.556 176.185 175.800 -0.285 0.000 1.122 427 F CA -0.887 56.979 58.000 -0.224 0.000 1.090 427 F CB 1.011 39.895 39.000 -0.194 0.000 1.150 427 F HN 0.412 nan 8.300 nan 0.000 0.472 428 D N 3.368 123.721 120.400 -0.078 0.000 2.352 428 D HA 0.293 4.936 4.640 0.005 0.000 0.245 428 D C 0.174 176.276 176.300 -0.329 0.000 1.224 428 D CA 0.151 54.035 54.000 -0.193 0.000 0.879 428 D CB 1.108 41.842 40.800 -0.110 0.000 1.057 428 D HN 0.626 nan 8.370 nan 0.000 0.491 429 A N 4.654 127.098 122.820 -0.626 0.000 2.708 429 A HA 0.156 4.479 4.320 0.005 0.000 0.293 429 A C 1.567 178.842 177.584 -0.516 0.000 1.303 429 A CA -0.400 51.019 52.037 -1.030 0.000 0.949 429 A CB -0.028 17.801 19.000 -1.951 0.000 1.121 429 A HN 0.541 nan 8.150 nan 0.000 0.542 430 R N 0.405 120.735 120.500 -0.284 0.000 2.316 430 R HA -0.066 4.277 4.340 0.005 0.000 0.202 430 R C 0.631 176.878 176.300 -0.089 0.000 1.029 430 R CA 1.138 57.141 56.100 -0.163 0.000 1.018 430 R CB 0.039 30.292 30.300 -0.079 0.000 0.888 430 R HN 0.659 nan 8.270 nan 0.000 0.471 431 D N -0.760 119.623 120.400 -0.030 0.000 2.340 431 D HA -0.059 4.583 4.640 0.005 0.000 0.220 431 D C 0.286 176.670 176.300 0.141 0.000 1.039 431 D CA -0.238 53.802 54.000 0.067 0.000 0.866 431 D CB -0.428 40.436 40.800 0.106 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.401 120.780 119.300 0.132 0.000 2.637 432 C HA 0.434 4.897 4.460 0.005 0.000 0.418 432 C C 1.857 177.055 174.990 0.346 0.000 1.319 432 C CA 0.737 59.936 59.018 0.301 0.000 1.949 432 C CB -0.114 27.861 27.740 0.392 0.000 2.639 432 C HN 0.571 nan 8.230 nan 0.000 0.594 433 T N 0.540 115.327 114.554 0.390 0.000 2.958 433 T HA 0.266 4.618 4.350 0.005 0.000 0.256 433 T C 0.357 175.236 174.700 0.298 0.000 0.983 433 T CA 0.620 62.958 62.100 0.397 0.000 0.924 433 T CB -0.078 68.937 68.868 0.244 0.000 1.136 433 T HN 0.881 nan 8.240 nan 0.000 0.506 434 T N -1.955 112.760 114.554 0.269 0.000 2.865 434 T HA 0.808 5.160 4.350 0.005 0.000 0.294 434 T C 1.384 176.184 174.700 0.167 0.000 1.119 434 T CA -0.223 61.982 62.100 0.174 0.000 1.007 434 T CB 1.434 70.417 68.868 0.192 0.000 1.225 434 T HN 0.073 nan 8.240 nan 0.000 0.515 435 A N 0.222 123.120 122.820 0.131 0.000 1.902 435 A HA -0.037 4.286 4.320 0.005 0.000 0.217 435 A C 1.990 179.557 177.584 -0.029 0.000 1.181 435 A CA 1.979 54.071 52.037 0.091 0.000 0.623 435 A CB -1.594 17.522 19.000 0.194 0.000 0.818 435 A HN 1.017 nan 8.150 nan 0.000 0.443 436 H N -0.610 118.497 119.070 0.061 0.000 2.353 436 H HA -0.084 4.475 4.556 0.005 0.000 0.298 436 H C 2.359 177.684 175.328 -0.006 0.000 1.103 436 H CA 1.793 57.804 56.048 -0.062 0.000 1.293 436 H CB -0.386 29.441 29.762 0.109 0.000 1.372 436 H HN 0.495 nan 8.280 nan 0.000 0.501 437 G N -0.062 108.866 108.800 0.214 0.000 2.440 437 G HA2 -0.273 3.690 3.960 0.005 0.000 0.218 437 G HA3 -0.273 3.690 3.960 0.005 0.000 0.218 437 G C 1.616 176.698 174.900 0.304 0.000 1.154 437 G CA 1.107 46.351 45.100 0.240 0.000 0.767 437 G HN 0.301 nan 8.290 nan 0.000 0.552 438 M N -0.586 119.127 119.600 0.188 0.000 2.117 438 M HA 0.069 4.551 4.480 0.005 0.000 0.262 438 M C 2.318 178.675 176.300 0.094 0.000 1.065 438 M CA 1.199 56.547 55.300 0.080 0.000 1.114 438 M CB -0.414 32.018 32.600 -0.280 0.000 1.361 438 M HN 0.287 nan 8.290 nan 0.000 0.408 439 F N 1.332 121.096 119.950 -0.310 0.000 2.126 439 F HA -0.297 4.233 4.527 0.005 0.000 0.299 439 F C 2.102 177.797 175.800 -0.175 0.000 1.096 439 F CA 1.953 59.702 58.000 -0.419 0.000 1.255 439 F CB -0.214 38.142 39.000 -1.075 0.000 0.997 439 F HN 0.171 nan 8.300 nan 0.000 0.479 440 N N -0.545 118.030 118.700 -0.208 0.000 2.084 440 N HA -0.241 4.502 4.740 0.005 0.000 0.190 440 N C 1.788 177.150 175.510 -0.246 0.000 1.030 440 N CA 1.929 54.808 53.050 -0.287 0.000 0.849 440 N CB -0.669 37.714 38.487 -0.173 0.000 1.012 440 N HN 0.453 nan 8.380 nan 0.000 0.423 441 Y N 0.518 120.791 120.300 -0.045 0.000 2.128 441 Y HA -0.127 4.426 4.550 0.005 0.000 0.284 441 Y C 2.187 178.051 175.900 -0.060 0.000 1.154 441 Y CA 1.277 59.363 58.100 -0.024 0.000 1.149 441 Y CB -0.143 38.415 38.460 0.164 0.000 0.976 441 Y HN 0.130 nan 8.280 nan 0.000 0.505 442 I N -1.476 119.179 120.570 0.143 0.000 2.179 442 I HA -0.362 3.811 4.170 0.005 0.000 0.242 442 I C 2.355 178.399 176.117 -0.121 0.000 1.088 442 I CA 0.986 62.300 61.300 0.024 0.000 1.357 442 I CB -0.564 37.449 38.000 0.020 0.000 1.051 442 I HN 0.334 nan 8.210 nan 0.000 0.409 443 C N 0.959 120.079 119.300 -0.301 0.000 2.398 443 C HA -0.175 4.288 4.460 0.005 0.000 0.276 443 C C 2.600 177.486 174.990 -0.173 0.000 1.222 443 C CA 1.063 59.893 59.018 -0.312 0.000 1.746 443 C CB -1.458 25.969 27.740 -0.521 0.000 2.039 443 C HN 0.561 nan 8.230 nan 0.000 0.470 444 N N -0.408 118.178 118.700 -0.190 0.000 2.244 444 N HA -0.115 4.627 4.740 0.005 0.000 0.183 444 N C 1.439 176.852 175.510 -0.162 0.000 1.016 444 N CA 1.263 54.195 53.050 -0.196 0.000 0.866 444 N CB -0.805 37.498 38.487 -0.306 0.000 0.980 444 N HN 0.784 nan 8.380 nan 0.000 0.430 445 H N 0.150 119.068 119.070 -0.253 0.000 2.326 445 H HA 0.011 4.570 4.556 0.005 0.000 0.301 445 H C 1.754 177.100 175.328 0.029 0.000 1.081 445 H CA 1.298 57.255 56.048 -0.151 0.000 1.334 445 H CB 0.176 29.903 29.762 -0.059 0.000 1.385 445 H HN -0.107 nan 8.280 nan 0.000 0.504 446 V N 1.051 121.093 119.914 0.213 0.000 2.295 446 V HA -0.232 3.891 4.120 0.005 0.000 0.246 446 V C 2.514 178.681 176.094 0.122 0.000 1.049 446 V CA 2.191 64.576 62.300 0.142 0.000 1.024 446 V CB -0.511 31.312 31.823 0.001 0.000 0.648 446 V HN 0.402 nan 8.190 nan 0.000 0.447 447 K N -0.906 119.536 120.400 0.070 0.000 2.026 447 K HA -0.232 4.091 4.320 0.005 0.000 0.208 447 K C 2.271 178.928 176.600 0.094 0.000 1.048 447 K CA 1.958 58.277 56.287 0.054 0.000 0.929 447 K CB -0.352 32.157 32.500 0.015 0.000 0.713 447 K HN 0.540 nan 8.250 nan 0.000 0.439 448 Y N 0.640 120.952 120.300 0.020 0.000 2.181 448 Y HA -0.241 4.312 4.550 0.005 0.000 0.288 448 Y C 1.932 177.898 175.900 0.112 0.000 1.146 448 Y CA 1.822 59.965 58.100 0.070 0.000 1.164 448 Y CB -0.268 38.260 38.460 0.114 0.000 0.982 448 Y HN 0.151 nan 8.280 nan 0.000 0.515 449 A N -0.770 122.233 122.820 0.305 0.000 1.897 449 A HA -0.122 4.201 4.320 0.005 0.000 0.215 449 A C 2.192 179.847 177.584 0.119 0.000 1.181 449 A CA 1.996 54.178 52.037 0.243 0.000 0.620 449 A CB -1.256 17.954 19.000 0.350 0.000 0.821 449 A HN 0.503 nan 8.150 nan 0.000 0.443 450 T N 0.031 114.649 114.554 0.106 0.000 2.674 450 T HA -0.149 4.204 4.350 0.005 0.000 0.265 450 T C 1.121 175.828 174.700 0.012 0.000 1.039 450 T CA 1.507 63.651 62.100 0.074 0.000 1.150 450 T CB -0.444 68.463 68.868 0.065 0.000 0.864 450 T HN 0.684 nan 8.240 nan 0.000 0.427 451 N N 1.153 119.831 118.700 -0.036 0.000 2.714 451 N HA -0.235 4.508 4.740 0.005 0.000 0.252 451 N C -0.295 175.186 175.510 -0.048 0.000 1.014 451 N CA 0.802 53.803 53.050 -0.082 0.000 0.735 451 N CB -1.640 36.753 38.487 -0.158 0.000 0.924 451 N HN 0.601 nan 8.380 nan 0.000 0.540 452 K N -2.247 118.137 120.400 -0.026 0.000 3.020 452 K HA -0.237 4.086 4.320 0.005 0.000 0.266 452 K C 1.093 177.676 176.600 -0.028 0.000 1.067 452 K CA 1.088 57.360 56.287 -0.024 0.000 0.780 452 K CB -1.731 30.752 32.500 -0.028 0.000 1.220 452 K HN 0.987 nan 8.250 nan 0.000 0.483 453 G N 0.454 109.244 108.800 -0.017 0.000 2.278 453 G HA2 -0.310 3.653 3.960 0.005 0.000 0.210 453 G HA3 -0.310 3.653 3.960 0.005 0.000 0.210 453 G C -0.113 174.772 174.900 -0.025 0.000 1.000 453 G CA 0.073 45.163 45.100 -0.017 0.000 0.635 453 G HN 0.457 nan 8.290 nan 0.000 0.495 454 N N 1.267 119.940 118.700 -0.045 0.000 2.968 454 N HA 0.417 5.160 4.740 0.005 0.000 0.271 454 N C 0.183 175.663 175.510 -0.051 0.000 1.174 454 N CA -0.618 52.388 53.050 -0.073 0.000 1.096 454 N CB -0.103 38.338 38.487 -0.078 0.000 1.403 454 N HN 0.168 nan 8.380 nan 0.000 0.522 455 L N 2.353 123.571 121.223 -0.008 0.000 2.514 455 L HA 0.088 4.431 4.340 0.005 0.000 0.280 455 L C 0.584 177.576 176.870 0.202 0.000 1.223 455 L CA 0.977 55.892 54.840 0.126 0.000 0.864 455 L CB 0.374 42.597 42.059 0.274 0.000 1.118 455 L HN 0.387 nan 8.230 nan 0.000 0.494 456 R N 1.431 122.073 120.500 0.237 0.000 2.575 456 R HA 0.438 4.781 4.340 0.005 0.000 0.293 456 R C -0.685 175.802 176.300 0.311 0.000 0.983 456 R CA -0.728 55.537 56.100 0.275 0.000 0.887 456 R CB 1.725 32.071 30.300 0.077 0.000 1.184 456 R HN 0.577 nan 8.270 nan 0.000 0.445 457 S N 1.352 117.226 115.700 0.289 0.000 2.560 457 S HA 0.451 4.924 4.470 0.005 0.000 0.284 457 S C -0.186 174.472 174.600 0.096 0.000 1.327 457 S CA -0.166 58.100 58.200 0.111 0.000 1.055 457 S CB 1.163 64.391 63.200 0.047 0.000 0.868 457 S HN 0.704 nan 8.310 nan 0.000 0.506 458 A N 2.282 125.106 122.820 0.006 0.000 2.610 458 A HA 0.819 5.142 4.320 0.005 0.000 0.291 458 A C -1.283 176.264 177.584 -0.061 0.000 1.086 458 A CA -0.682 51.285 52.037 -0.117 0.000 0.677 458 A CB 1.153 20.018 19.000 -0.226 0.000 1.278 458 A HN 0.807 nan 8.150 nan 0.000 0.414 459 I N 0.171 120.704 120.570 -0.061 0.000 2.802 459 I HA 0.677 4.850 4.170 0.005 0.000 0.298 459 I C -1.139 175.052 176.117 0.123 0.000 1.176 459 I CA -0.187 61.204 61.300 0.152 0.000 1.025 459 I CB 2.465 40.540 38.000 0.126 0.000 1.243 459 I HN 0.609 nan 8.210 nan 0.000 0.424 460 T N 7.602 122.283 114.554 0.211 0.000 2.792 460 T HA 0.580 4.932 4.350 0.005 0.000 0.280 460 T C -0.429 174.092 174.700 -0.298 0.000 0.990 460 T CA -0.230 61.853 62.100 -0.027 0.000 0.960 460 T CB 0.963 69.846 68.868 0.026 0.000 0.939 460 T HN 0.304 nan 8.240 nan 0.000 0.439 461 I N 4.037 124.324 120.570 -0.471 0.000 2.390 461 I HA 0.402 4.575 4.170 0.005 0.000 0.283 461 I C -0.547 175.250 176.117 -0.533 0.000 1.016 461 I CA -0.674 60.374 61.300 -0.421 0.000 1.151 461 I CB 0.672 38.414 38.000 -0.429 0.000 1.293 461 I HN 0.462 nan 8.210 nan 0.000 0.458 462 F N 6.600 126.478 119.950 -0.121 0.000 2.368 462 F HA 0.446 4.976 4.527 0.005 0.000 0.315 462 F C -1.844 173.811 175.800 -0.242 0.000 1.145 462 F CA -2.289 55.556 58.000 -0.258 0.000 1.095 462 F CB -0.095 38.797 39.000 -0.181 0.000 1.286 462 F HN 0.221 nan 8.300 nan 0.000 0.530 463 P HA -0.015 nan 4.420 nan 0.000 0.266 463 P C -0.980 176.248 177.300 -0.120 0.000 1.193 463 P CA -0.192 62.726 63.100 -0.304 0.000 0.770 463 P CB 0.233 31.584 31.700 -0.583 0.000 0.836 464 Q N 2.550 122.233 119.800 -0.195 0.000 2.443 464 Q HA 0.159 4.501 4.340 0.005 0.000 0.232 464 Q C 0.157 176.026 176.000 -0.218 0.000 1.026 464 Q CA -0.633 54.859 55.803 -0.517 0.000 0.924 464 Q CB 0.682 28.839 28.738 -0.968 0.000 1.256 464 Q HN 0.314 nan 8.270 nan 0.000 0.519 465 R N 0.378 120.753 120.500 -0.208 0.000 2.640 465 R HA -0.012 4.331 4.340 0.005 0.000 0.270 465 R C 0.199 176.448 176.300 -0.085 0.000 1.024 465 R CA 1.157 57.212 56.100 -0.075 0.000 1.085 465 R CB 0.495 30.749 30.300 -0.077 0.000 0.963 465 R HN 0.970 nan 8.270 nan 0.000 0.426 466 T N -0.690 113.857 114.554 -0.012 0.000 3.518 466 T HA 0.017 4.369 4.350 0.005 0.000 0.211 466 T C 0.800 175.499 174.700 -0.001 0.000 0.940 466 T CA 0.229 62.315 62.100 -0.023 0.000 1.307 466 T CB -0.236 68.617 68.868 -0.024 0.000 1.392 466 T HN 0.717 nan 8.240 nan 0.000 0.382 467 D N 0.865 121.287 120.400 0.038 0.000 2.363 467 D HA 0.318 4.960 4.640 0.005 0.000 0.214 467 D C 1.583 177.920 176.300 0.062 0.000 1.093 467 D CA 0.467 54.498 54.000 0.050 0.000 0.837 467 D CB -0.370 40.470 40.800 0.066 0.000 0.948 467 D HN 0.905 nan 8.370 nan 0.000 0.507 468 G N 0.902 109.740 108.800 0.062 0.000 2.189 468 G HA2 -0.383 3.580 3.960 0.005 0.000 0.267 468 G HA3 -0.383 3.580 3.960 0.005 0.000 0.267 468 G C 1.035 175.960 174.900 0.041 0.000 0.975 468 G CA 0.569 45.694 45.100 0.041 0.000 0.644 468 G HN 0.463 nan 8.290 nan 0.000 0.537 469 K N -0.747 119.708 120.400 0.091 0.000 2.358 469 K HA 0.225 4.548 4.320 0.005 0.000 0.197 469 K C 0.688 177.204 176.600 -0.141 0.000 1.025 469 K CA 0.269 56.555 56.287 -0.002 0.000 1.104 469 K CB 0.350 32.860 32.500 0.016 0.000 0.855 469 K HN 0.520 nan 8.250 nan 0.000 0.531 470 H N 0.214 119.291 119.070 0.012 0.000 2.575 470 H HA 0.156 4.715 4.556 0.005 0.000 0.256 470 H C -1.028 174.320 175.328 0.034 0.000 1.162 470 H CA -0.736 55.320 56.048 0.013 0.000 0.969 470 H CB 0.294 30.079 29.762 0.039 0.000 1.796 470 H HN -0.001 nan 8.280 nan 0.000 0.607 471 D N 0.437 120.900 120.400 0.105 0.000 2.443 471 D HA -0.025 4.618 4.640 0.005 0.000 0.239 471 D C -0.024 176.328 176.300 0.087 0.000 1.136 471 D CA 0.451 54.537 54.000 0.144 0.000 0.879 471 D CB 0.493 41.347 40.800 0.089 0.000 1.195 471 D HN 0.100 nan 8.370 nan 0.000 0.443 472 F N 2.229 122.217 119.950 0.063 0.000 2.420 472 F HA 0.324 4.854 4.527 0.005 0.000 0.352 472 F C 1.080 176.909 175.800 0.049 0.000 1.108 472 F CA -0.148 57.877 58.000 0.042 0.000 1.162 472 F CB 0.617 39.648 39.000 0.051 0.000 1.118 472 F HN -0.151 nan 8.300 nan 0.000 0.510 473 R N 1.901 122.499 120.500 0.163 0.000 2.725 473 R HA 0.542 4.885 4.340 0.005 0.000 0.277 473 R C -1.591 174.829 176.300 0.200 0.000 0.987 473 R CA -1.024 55.173 56.100 0.162 0.000 0.901 473 R CB 2.053 32.411 30.300 0.097 0.000 1.207 473 R HN 0.336 nan 8.270 nan 0.000 0.463 474 V N 2.949 122.962 119.914 0.165 0.000 2.348 474 V HA 0.124 4.247 4.120 0.005 0.000 0.270 474 V C 0.387 176.636 176.094 0.258 0.000 1.037 474 V CA -0.423 61.980 62.300 0.172 0.000 0.872 474 V CB 0.976 32.846 31.823 0.077 0.000 1.002 474 V HN 0.728 nan 8.190 nan 0.000 0.464 475 W N 2.387 123.722 121.300 0.058 0.000 2.465 475 W HA 0.003 4.665 4.660 0.005 0.000 0.268 475 W C 1.060 177.580 176.519 0.003 0.000 1.242 475 W CA -0.328 57.125 57.345 0.180 0.000 1.248 475 W CB -0.760 28.948 29.460 0.412 0.000 1.118 475 W HN 0.516 nan 8.180 nan 0.000 0.587 476 N N -0.029 118.631 118.700 -0.066 0.000 2.441 476 N HA 0.006 4.749 4.740 0.005 0.000 0.251 476 N C 1.382 176.681 175.510 -0.351 0.000 1.242 476 N CA 0.911 53.570 53.050 -0.652 0.000 0.898 476 N CB 0.697 38.922 38.487 -0.437 0.000 1.100 476 N HN -0.088 nan 8.380 nan 0.000 0.443 477 S N 0.538 116.011 115.700 -0.379 0.000 2.425 477 S HA 0.017 4.490 4.470 0.005 0.000 0.225 477 S C 0.283 174.773 174.600 -0.183 0.000 1.024 477 S CA 0.492 58.583 58.200 -0.182 0.000 0.951 477 S CB 0.086 63.239 63.200 -0.078 0.000 0.796 477 S HN 0.644 nan 8.310 nan 0.000 0.498 478 Q N -0.595 119.071 119.800 -0.223 0.000 2.451 478 Q HA 0.527 4.870 4.340 0.005 0.000 0.281 478 Q C 0.291 176.132 176.000 -0.266 0.000 1.099 478 Q CA -0.622 55.044 55.803 -0.228 0.000 0.806 478 Q CB 1.895 30.537 28.738 -0.159 0.000 1.419 478 Q HN 0.086 nan 8.270 nan 0.000 0.427 479 L N 0.339 121.403 121.223 -0.266 0.000 2.046 479 L HA 0.007 4.350 4.340 0.005 0.000 0.208 479 L C 0.525 177.228 176.870 -0.279 0.000 1.077 479 L CA 1.324 56.020 54.840 -0.239 0.000 0.747 479 L CB -0.032 41.882 42.059 -0.242 0.000 0.896 479 L HN 0.491 nan 8.230 nan 0.000 0.432 480 I N -0.332 119.987 120.570 -0.417 0.000 2.418 480 I HA 0.388 4.561 4.170 0.005 0.000 0.287 480 I C -0.194 175.313 176.117 -1.018 0.000 1.008 480 I CA -0.354 60.554 61.300 -0.653 0.000 1.104 480 I CB 1.729 39.299 38.000 -0.718 0.000 1.264 480 I HN 0.063 nan 8.210 nan 0.000 0.438 481 R N 4.251 124.277 120.500 -0.790 0.000 2.690 481 R HA 0.434 4.777 4.340 0.005 0.000 0.269 481 R C -1.829 174.231 176.300 -0.400 0.000 1.037 481 R CA -0.948 54.782 56.100 -0.617 0.000 0.877 481 R CB 2.479 32.630 30.300 -0.248 0.000 1.255 481 R HN 0.433 nan 8.270 nan 0.000 0.467 482 Y N 0.566 120.894 120.300 0.047 0.000 2.310 482 Y HA 0.417 4.970 4.550 0.005 0.000 0.326 482 Y C 0.908 176.872 175.900 0.106 0.000 1.151 482 Y CA -0.638 57.547 58.100 0.141 0.000 1.195 482 Y CB 1.532 40.184 38.460 0.320 0.000 1.210 482 Y HN 0.633 nan 8.280 nan 0.000 0.483 483 A N 2.118 125.085 122.820 0.245 0.000 2.555 483 A HA 0.403 4.726 4.320 0.005 0.000 0.233 483 A C 0.608 178.084 177.584 -0.180 0.000 1.060 483 A CA 0.488 52.508 52.037 -0.029 0.000 0.759 483 A CB -0.365 18.601 19.000 -0.057 0.000 0.995 483 A HN 0.902 nan 8.150 nan 0.000 0.506 484 G N 0.042 108.655 108.800 -0.312 0.000 2.461 484 G HA2 0.582 4.545 3.960 0.005 0.000 0.323 484 G HA3 0.582 4.545 3.960 0.005 0.000 0.323 484 G C -1.251 173.407 174.900 -0.405 0.000 1.229 484 G CA -0.359 44.582 45.100 -0.265 0.000 0.941 484 G HN 0.586 nan 8.290 nan 0.000 0.477 485 Y N 1.006 121.324 120.300 0.031 0.000 2.327 485 Y HA 0.400 4.953 4.550 0.005 0.000 0.325 485 Y C 0.271 176.170 175.900 -0.002 0.000 0.999 485 Y CA -1.131 56.982 58.100 0.020 0.000 1.195 485 Y CB 2.483 40.952 38.460 0.016 0.000 1.132 485 Y HN 0.424 nan 8.280 nan 0.000 0.455 486 K N 3.636 124.112 120.400 0.127 0.000 2.297 486 K HA 0.240 4.563 4.320 0.005 0.000 0.286 486 K C -0.455 176.183 176.600 0.065 0.000 1.053 486 K CA -0.222 56.107 56.287 0.070 0.000 0.940 486 K CB 0.588 33.112 32.500 0.040 0.000 1.019 486 K HN 0.525 nan 8.250 nan 0.000 0.475 487 Q N 5.004 124.830 119.800 0.042 0.000 2.221 487 Q HA 0.232 4.575 4.340 0.005 0.000 0.242 487 Q C -1.680 174.326 176.000 0.010 0.000 0.940 487 Q CA -1.995 53.820 55.803 0.020 0.000 0.896 487 Q CB 0.557 29.300 28.738 0.008 0.000 1.226 487 Q HN 0.455 nan 8.270 nan 0.000 0.463 488 P HA -0.201 nan 4.420 nan 0.000 0.217 488 P C 0.585 177.884 177.300 -0.002 0.000 1.148 488 P CA 1.609 64.707 63.100 -0.003 0.000 0.828 488 P CB 0.109 31.803 31.700 -0.010 0.000 0.783 489 D N -1.866 118.533 120.400 -0.003 0.000 2.349 489 D HA 0.070 4.712 4.640 0.005 0.000 0.224 489 D C 1.445 177.746 176.300 0.001 0.000 1.029 489 D CA 0.739 54.738 54.000 -0.003 0.000 0.879 489 D CB -0.795 40.001 40.800 -0.006 0.000 0.906 489 D HN 0.276 nan 8.370 nan 0.000 0.528 490 G N -0.092 108.711 108.800 0.005 0.000 2.194 490 G HA2 -0.283 3.680 3.960 0.005 0.000 0.236 490 G HA3 -0.283 3.680 3.960 0.005 0.000 0.236 490 G C 0.468 175.374 174.900 0.010 0.000 0.987 490 G CA 0.366 45.471 45.100 0.008 0.000 0.635 490 G HN 0.824 nan 8.290 nan 0.000 0.520 491 S N -0.199 115.506 115.700 0.008 0.000 2.614 491 S HA 0.676 5.148 4.470 0.005 0.000 0.265 491 S C 0.063 174.672 174.600 0.015 0.000 1.303 491 S CA 0.664 58.869 58.200 0.009 0.000 1.000 491 S CB 1.833 65.036 63.200 0.005 0.000 0.935 491 S HN 0.630 nan 8.310 nan 0.000 0.551 492 T N 1.713 116.273 114.554 0.011 0.000 2.829 492 T HA 0.536 4.889 4.350 0.005 0.000 0.280 492 T C -0.871 173.839 174.700 0.016 0.000 0.999 492 T CA -0.548 61.561 62.100 0.016 0.000 0.983 492 T CB 1.154 70.015 68.868 -0.011 0.000 0.968 492 T HN 0.599 nan 8.240 nan 0.000 0.446 493 L N 3.250 124.516 121.223 0.071 0.000 2.307 493 L HA 0.768 5.111 4.340 0.005 0.000 0.284 493 L C 0.598 177.535 176.870 0.112 0.000 1.023 493 L CA 1.019 55.911 54.840 0.087 0.000 0.810 493 L CB 0.186 42.317 42.059 0.120 0.000 1.231 493 L HN 0.982 nan 8.230 nan 0.000 0.423 494 G N 3.820 112.615 108.800 -0.009 0.000 2.527 494 G HA2 -0.224 3.739 3.960 0.005 0.000 0.227 494 G HA3 -0.224 3.739 3.960 0.005 0.000 0.227 494 G C -0.778 173.886 174.900 -0.394 0.000 1.291 494 G CA -0.054 45.008 45.100 -0.062 0.000 0.904 494 G HN 0.859 nan 8.290 nan 0.000 0.577 495 D N 1.493 121.747 120.400 -0.243 0.000 2.352 495 D HA 0.487 5.130 4.640 0.005 0.000 0.245 495 D C -0.837 175.389 176.300 -0.124 0.000 1.224 495 D CA -1.841 51.984 54.000 -0.292 0.000 0.879 495 D CB 1.196 42.146 40.800 0.250 0.000 1.057 495 D HN -0.001 nan 8.370 nan 0.000 0.491 496 P HA -0.123 nan 4.420 nan 0.000 0.220 496 P C 0.882 178.191 177.300 0.015 0.000 1.144 496 P CA 0.986 64.056 63.100 -0.049 0.000 0.800 496 P CB 0.242 31.918 31.700 -0.041 0.000 0.772 497 A N -0.585 122.270 122.820 0.058 0.000 2.121 497 A HA -0.127 4.196 4.320 0.005 0.000 0.218 497 A C 1.606 179.254 177.584 0.106 0.000 1.154 497 A CA 1.372 53.469 52.037 0.101 0.000 0.679 497 A CB -0.758 18.333 19.000 0.152 0.000 0.795 497 A HN 0.179 nan 8.150 nan 0.000 0.458 498 N N -0.645 118.109 118.700 0.091 0.000 2.200 498 N HA 0.133 4.876 4.740 0.005 0.000 0.224 498 N C 1.123 176.662 175.510 0.049 0.000 1.179 498 N CA 0.248 53.361 53.050 0.106 0.000 0.877 498 N CB 0.636 39.201 38.487 0.130 0.000 1.072 498 N HN 0.177 nan 8.380 nan 0.000 0.519 499 V N 1.335 121.253 119.914 0.006 0.000 2.231 499 V HA -0.306 3.817 4.120 0.005 0.000 0.248 499 V C 2.636 178.701 176.094 -0.048 0.000 1.054 499 V CA 1.948 64.228 62.300 -0.033 0.000 1.015 499 V CB -0.439 31.377 31.823 -0.011 0.000 0.638 499 V HN 0.377 nan 8.190 nan 0.000 0.444 500 Q N -1.154 118.624 119.800 -0.037 0.000 2.050 500 Q HA -0.249 4.093 4.340 0.005 0.000 0.202 500 Q C 2.184 178.036 176.000 -0.247 0.000 0.980 500 Q CA 2.315 58.041 55.803 -0.129 0.000 0.840 500 Q CB -0.219 28.457 28.738 -0.104 0.000 0.898 500 Q HN 0.649 nan 8.270 nan 0.000 0.424 501 F N 0.876 120.641 119.950 -0.308 0.000 2.171 501 F HA -0.184 4.346 4.527 0.005 0.000 0.300 501 F C 2.117 177.797 175.800 -0.201 0.000 1.090 501 F CA 1.866 59.675 58.000 -0.318 0.000 1.293 501 F CB -0.485 38.433 39.000 -0.137 0.000 1.013 501 F HN 0.011 nan 8.300 nan 0.000 0.486 502 T N 0.276 114.713 114.554 -0.195 0.000 2.684 502 T HA -0.238 4.115 4.350 0.005 0.000 0.267 502 T C 1.694 176.285 174.700 -0.182 0.000 1.036 502 T CA 1.966 63.932 62.100 -0.222 0.000 1.148 502 T CB -0.407 68.359 68.868 -0.170 0.000 0.863 502 T HN 0.407 nan 8.240 nan 0.000 0.436 503 E N 0.536 120.643 120.200 -0.156 0.000 2.085 503 E HA -0.077 4.276 4.350 0.005 0.000 0.194 503 E C 2.175 178.678 176.600 -0.163 0.000 0.994 503 E CA 0.942 57.277 56.400 -0.109 0.000 0.801 503 E CB -0.329 29.313 29.700 -0.097 0.000 0.743 503 E HN 0.488 nan 8.360 nan 0.000 0.453 504 I N 0.727 121.128 120.570 -0.281 0.000 2.142 504 I HA -0.342 3.831 4.170 0.005 0.000 0.240 504 I C 2.487 178.437 176.117 -0.279 0.000 1.078 504 I CA 0.764 61.903 61.300 -0.268 0.000 1.343 504 I CB -0.427 37.389 38.000 -0.306 0.000 1.046 504 I HN 0.262 nan 8.210 nan 0.000 0.405 505 C N 1.012 120.035 119.300 -0.462 0.000 2.363 505 C HA -0.239 4.224 4.460 0.005 0.000 0.274 505 C C 2.736 177.705 174.990 -0.035 0.000 1.183 505 C CA 0.992 59.797 59.018 -0.355 0.000 1.771 505 C CB -1.030 26.372 27.740 -0.562 0.000 2.059 505 C HN 0.437 nan 8.230 nan 0.000 0.455 506 I N 0.068 120.679 120.570 0.068 0.000 2.151 506 I HA -0.327 3.846 4.170 0.005 0.000 0.243 506 I C 2.818 178.940 176.117 0.008 0.000 1.080 506 I CA 1.957 63.325 61.300 0.114 0.000 1.339 506 I CB -0.668 37.397 38.000 0.108 0.000 1.039 506 I HN 0.506 nan 8.210 nan 0.000 0.409 507 Q N 0.252 120.021 119.800 -0.052 0.000 2.170 507 Q HA -0.243 4.100 4.340 0.005 0.000 0.203 507 Q C 1.989 177.930 176.000 -0.098 0.000 0.976 507 Q CA 1.212 56.964 55.803 -0.084 0.000 0.858 507 Q CB 0.112 28.782 28.738 -0.113 0.000 0.907 507 Q HN 0.460 nan 8.270 nan 0.000 0.433 508 Q N -1.262 118.476 119.800 -0.103 0.000 2.472 508 Q HA 0.030 4.373 4.340 0.005 0.000 0.208 508 Q C 1.035 176.987 176.000 -0.079 0.000 0.958 508 Q CA 1.062 56.799 55.803 -0.110 0.000 0.932 508 Q CB 0.740 29.389 28.738 -0.148 0.000 1.007 508 Q HN 0.602 nan 8.270 nan 0.000 0.508 509 G N -0.763 108.016 108.800 -0.034 0.000 2.192 509 G HA2 -0.200 3.763 3.960 0.005 0.000 0.193 509 G HA3 -0.200 3.763 3.960 0.005 0.000 0.193 509 G C -0.499 174.432 174.900 0.052 0.000 0.999 509 G CA -0.305 44.785 45.100 -0.016 0.000 0.659 509 G HN 0.259 nan 8.290 nan 0.000 0.503 510 W N 3.650 124.878 121.300 -0.120 0.000 2.295 510 W HA 0.546 5.209 4.660 0.005 0.000 0.335 510 W C 0.143 176.629 176.519 -0.054 0.000 1.351 510 W CA -0.457 56.833 57.345 -0.090 0.000 1.273 510 W CB 0.672 30.076 29.460 -0.093 0.000 1.214 510 W HN -0.051 nan 8.180 nan 0.000 0.563 511 K N 6.440 126.596 120.400 -0.407 0.000 2.263 511 K HA 0.428 4.750 4.320 0.005 0.000 0.282 511 K C -0.103 175.913 176.600 -0.974 0.000 1.089 511 K CA -0.302 55.693 56.287 -0.488 0.000 0.907 511 K CB 0.374 32.694 32.500 -0.301 0.000 1.148 511 K HN 0.461 nan 8.250 nan 0.000 0.470 512 A N 5.017 127.332 122.820 -0.842 0.000 2.362 512 A HA 0.360 4.683 4.320 0.005 0.000 0.276 512 A C -1.348 175.908 177.584 -0.546 0.000 1.153 512 A CA -1.081 50.372 52.037 -0.975 0.000 0.813 512 A CB 0.259 19.045 19.000 -0.356 0.000 1.081 512 A HN 0.377 nan 8.150 nan 0.000 0.507 513 P HA -0.066 nan 4.420 nan 0.000 0.221 513 P C -0.129 177.026 177.300 -0.242 0.000 1.150 513 P CA 0.408 63.371 63.100 -0.228 0.000 0.800 513 P CB 0.036 31.689 31.700 -0.077 0.000 0.787 514 R N -1.398 118.883 120.500 -0.365 0.000 3.261 514 R HA -0.088 4.255 4.340 0.005 0.000 0.257 514 R C 0.532 176.637 176.300 -0.325 0.000 1.014 514 R CA 0.275 55.911 56.100 -0.773 0.000 0.681 514 R CB -2.548 27.324 30.300 -0.713 0.000 1.155 514 R HN 0.355 nan 8.270 nan 0.000 0.424 515 G N -0.759 108.022 108.800 -0.032 0.000 3.013 515 G HA2 0.425 4.388 3.960 0.005 0.000 0.278 515 G HA3 0.425 4.388 3.960 0.005 0.000 0.278 515 G C 0.265 175.229 174.900 0.106 0.000 1.353 515 G CA -0.782 44.341 45.100 0.038 0.000 1.043 515 G HN 0.139 nan 8.290 nan 0.000 0.523 516 R N -1.315 119.160 120.500 -0.042 0.000 2.153 516 R HA 0.105 4.448 4.340 0.005 0.000 0.218 516 R C -0.076 175.857 176.300 -0.612 0.000 1.072 516 R CA 0.792 56.714 56.100 -0.297 0.000 0.990 516 R CB -0.094 29.920 30.300 -0.477 0.000 0.889 516 R HN 0.411 nan 8.270 nan 0.000 0.452 517 F N 0.945 120.898 119.950 0.004 0.000 2.564 517 F HA 0.247 4.776 4.527 0.004 0.000 0.329 517 F C -0.931 174.900 175.800 0.051 0.000 1.458 517 F CA -1.070 56.714 58.000 -0.359 0.000 1.117 517 F CB 0.878 39.460 39.000 -0.696 0.000 1.383 517 F HN -0.305 nan 8.300 nan 0.000 0.571 518 D N 1.715 122.373 120.400 0.429 0.000 2.313 518 D HA 0.200 4.843 4.640 0.005 0.000 0.239 518 D C 0.198 176.846 176.300 0.581 0.000 1.142 518 D CA -0.047 54.257 54.000 0.506 0.000 0.847 518 D CB 2.319 43.457 40.800 0.564 0.000 1.082 518 D HN -0.019 nan 8.370 nan 0.000 0.480 519 V N 3.492 123.688 119.914 0.471 0.000 2.540 519 V HA -0.036 4.087 4.120 0.005 0.000 0.297 519 V C 0.993 177.163 176.094 0.127 0.000 1.024 519 V CA -0.120 62.311 62.300 0.217 0.000 1.105 519 V CB 0.179 32.078 31.823 0.127 0.000 0.938 519 V HN 0.356 nan 8.190 nan 0.000 0.482 520 L N 8.256 129.443 121.223 -0.060 0.000 2.436 520 L HA 0.342 4.684 4.340 0.005 0.000 0.265 520 L C -1.752 174.941 176.870 -0.296 0.000 1.168 520 L CA -1.379 53.281 54.840 -0.301 0.000 0.815 520 L CB 0.789 42.767 42.059 -0.135 0.000 1.109 520 L HN 0.493 nan 8.230 nan 0.000 0.462 521 P HA 0.170 nan 4.420 nan 0.000 0.277 521 P C -0.904 176.330 177.300 -0.109 0.000 1.240 521 P CA -0.475 62.431 63.100 -0.323 0.000 0.798 521 P CB 0.813 32.163 31.700 -0.584 0.000 0.979 522 L N 1.822 123.067 121.223 0.037 0.000 2.416 522 L HA 0.202 4.545 4.340 0.005 0.000 0.272 522 L C 0.523 177.474 176.870 0.135 0.000 1.161 522 L CA -0.506 54.415 54.840 0.135 0.000 0.845 522 L CB 0.166 42.365 42.059 0.234 0.000 1.119 522 L HN 0.264 nan 8.230 nan 0.000 0.464 523 L N 5.531 126.868 121.223 0.191 0.000 2.342 523 L HA 0.528 4.871 4.340 0.005 0.000 0.276 523 L C -0.877 176.014 176.870 0.036 0.000 0.997 523 L CA -0.034 54.848 54.840 0.070 0.000 0.838 523 L CB 1.100 43.243 42.059 0.140 0.000 1.224 523 L HN 0.359 nan 8.230 nan 0.000 0.416 524 L N 4.634 125.839 121.223 -0.029 0.000 2.356 524 L HA 0.577 4.919 4.340 0.005 0.000 0.277 524 L C -0.508 176.292 176.870 -0.116 0.000 0.996 524 L CA -0.563 54.278 54.840 0.002 0.000 0.822 524 L CB 1.980 44.095 42.059 0.093 0.000 1.256 524 L HN 0.584 nan 8.230 nan 0.000 0.413 525 Q N 2.905 122.652 119.800 -0.089 0.000 2.348 525 Q HA 0.736 5.079 4.340 0.005 0.000 0.265 525 Q C -1.314 174.553 176.000 -0.221 0.000 0.998 525 Q CA -0.570 55.149 55.803 -0.140 0.000 0.831 525 Q CB 2.099 30.864 28.738 0.045 0.000 1.251 525 Q HN 0.776 nan 8.270 nan 0.000 0.456 526 A N 4.343 126.953 122.820 -0.351 0.000 2.318 526 A HA 0.379 4.701 4.320 0.005 0.000 0.324 526 A C 0.197 177.290 177.584 -0.818 0.000 1.170 526 A CA -0.367 51.187 52.037 -0.805 0.000 0.810 526 A CB 0.682 19.439 19.000 -0.405 0.000 1.198 526 A HN 1.112 nan 8.150 nan 0.000 0.484 527 N N 1.084 118.977 118.700 -1.345 0.000 2.741 527 N HA -0.246 4.497 4.740 0.005 0.000 0.250 527 N C 0.987 176.372 175.510 -0.209 0.000 1.115 527 N CA 1.536 54.291 53.050 -0.491 0.000 0.724 527 N CB -0.724 37.645 38.487 -0.197 0.000 1.090 527 N HN 2.240 nan 8.380 nan 0.000 0.558 528 G N -1.142 107.529 108.800 -0.214 0.000 2.184 528 G HA2 -0.317 3.646 3.960 0.005 0.000 0.264 528 G HA3 -0.317 3.646 3.960 0.005 0.000 0.264 528 G C 0.128 175.005 174.900 -0.039 0.000 0.975 528 G CA 0.492 45.524 45.100 -0.113 0.000 0.642 528 G HN 0.566 nan 8.290 nan 0.000 0.536 529 N N 1.448 120.091 118.700 -0.094 0.000 2.444 529 N HA 0.283 5.026 4.740 0.005 0.000 0.255 529 N C 0.061 175.527 175.510 -0.075 0.000 1.255 529 N CA -0.177 52.842 53.050 -0.050 0.000 0.933 529 N CB 0.334 38.777 38.487 -0.073 0.000 1.143 529 N HN 0.207 nan 8.380 nan 0.000 0.453 530 D N 1.304 121.676 120.400 -0.047 0.000 2.478 530 D HA 0.059 4.702 4.640 0.005 0.000 0.234 530 D C -1.789 174.300 176.300 -0.351 0.000 1.154 530 D CA -0.180 53.676 54.000 -0.240 0.000 0.874 530 D CB 0.108 40.935 40.800 0.046 0.000 1.198 530 D HN 0.312 nan 8.370 nan 0.000 0.455 531 P HA 0.277 nan 4.420 nan 0.000 0.278 531 P C -0.801 176.274 177.300 -0.375 0.000 1.258 531 P CA -0.478 62.279 63.100 -0.572 0.000 0.811 531 P CB 1.285 32.294 31.700 -1.152 0.000 1.063 532 E N -0.046 119.970 120.200 -0.307 0.000 2.312 532 E HA 0.495 4.847 4.350 0.005 0.000 0.267 532 E C -0.731 175.530 176.600 -0.564 0.000 0.894 532 E CA -0.920 55.245 56.400 -0.392 0.000 0.773 532 E CB 1.800 31.280 29.700 -0.366 0.000 1.241 532 E HN 0.324 nan 8.360 nan 0.000 0.432 533 L N 2.391 123.175 121.223 -0.731 0.000 2.334 533 L HA 0.520 4.863 4.340 0.005 0.000 0.277 533 L C -1.010 175.209 176.870 -1.085 0.000 1.075 533 L CA -0.331 54.129 54.840 -0.634 0.000 0.804 533 L CB 0.417 42.251 42.059 -0.376 0.000 1.174 533 L HN 0.455 nan 8.230 nan 0.000 0.438 534 F N 0.755 120.523 119.950 -0.303 0.000 2.588 534 F HA 0.286 4.815 4.527 0.005 0.000 0.314 534 F C -0.108 175.556 175.800 -0.227 0.000 1.134 534 F CA -0.630 57.084 58.000 -0.476 0.000 0.961 534 F CB 1.724 40.138 39.000 -0.976 0.000 1.239 534 F HN 0.354 nan 8.300 nan 0.000 0.448 535 Q N 3.884 123.700 119.800 0.026 0.000 2.295 535 Q HA 0.448 4.791 4.340 0.005 0.000 0.259 535 Q C -0.430 175.756 176.000 0.309 0.000 0.976 535 Q CA -0.420 55.476 55.803 0.154 0.000 0.923 535 Q CB 0.854 29.690 28.738 0.163 0.000 1.185 535 Q HN 0.656 nan 8.270 nan 0.000 0.410 536 I N 6.814 127.572 120.570 0.314 0.000 2.648 536 I HA 0.042 4.215 4.170 0.005 0.000 0.284 536 I C -1.924 174.321 176.117 0.213 0.000 1.153 536 I CA -1.756 59.725 61.300 0.302 0.000 1.426 536 I CB 0.422 38.504 38.000 0.137 0.000 1.381 536 I HN 0.480 nan 8.210 nan 0.000 0.571 537 P HA 0.071 nan 4.420 nan 0.000 0.267 537 P C -2.076 175.281 177.300 0.096 0.000 1.205 537 P CA -0.980 62.200 63.100 0.134 0.000 0.765 537 P CB 0.156 31.915 31.700 0.100 0.000 0.828 538 P HA -0.196 nan 4.420 nan 0.000 0.218 538 P C 1.284 178.623 177.300 0.065 0.000 1.148 538 P CA 1.279 64.431 63.100 0.088 0.000 0.822 538 P CB -0.201 31.555 31.700 0.094 0.000 0.784 539 E N -0.438 119.796 120.200 0.056 0.000 2.338 539 E HA -0.125 4.228 4.350 0.005 0.000 0.197 539 E C 1.271 177.890 176.600 0.031 0.000 1.007 539 E CA 0.961 57.385 56.400 0.040 0.000 0.849 539 E CB -0.822 28.899 29.700 0.035 0.000 0.774 539 E HN 0.208 nan 8.360 nan 0.000 0.506 540 L N 1.017 122.258 121.223 0.031 0.000 2.529 540 L HA 0.113 4.455 4.340 0.005 0.000 0.223 540 L C 0.515 177.400 176.870 0.025 0.000 1.113 540 L CA 0.281 55.133 54.840 0.020 0.000 0.861 540 L CB 0.494 42.555 42.059 0.003 0.000 1.012 540 L HN -0.106 nan 8.230 nan 0.000 0.461 541 V N 1.598 121.533 119.914 0.035 0.000 2.320 541 V HA 0.199 4.322 4.120 0.005 0.000 0.265 541 V C 0.005 176.129 176.094 0.051 0.000 1.048 541 V CA -0.766 61.556 62.300 0.037 0.000 0.865 541 V CB 1.156 33.003 31.823 0.039 0.000 1.043 541 V HN -0.019 nan 8.190 nan 0.000 0.474 542 L N 5.820 127.075 121.223 0.053 0.000 2.319 542 L HA 0.488 4.831 4.340 0.005 0.000 0.280 542 L C 0.120 177.025 176.870 0.058 0.000 1.099 542 L CA 0.708 55.572 54.840 0.040 0.000 0.828 542 L CB 0.538 42.614 42.059 0.029 0.000 1.150 542 L HN 0.667 nan 8.230 nan 0.000 0.442 543 E N 3.211 123.426 120.200 0.026 0.000 2.343 543 E HA 0.614 4.966 4.350 0.005 0.000 0.270 543 E C -1.536 175.019 176.600 -0.075 0.000 0.895 543 E CA -0.968 55.448 56.400 0.027 0.000 0.767 543 E CB 2.585 32.335 29.700 0.084 0.000 1.248 543 E HN 0.350 nan 8.360 nan 0.000 0.440 544 V N 3.219 123.063 119.914 -0.117 0.000 2.409 544 V HA 0.314 4.436 4.120 0.005 0.000 0.290 544 V C -2.341 173.720 176.094 -0.055 0.000 1.017 544 V CA -1.865 60.316 62.300 -0.198 0.000 0.841 544 V CB 1.404 32.886 31.823 -0.569 0.000 1.003 544 V HN 0.542 nan 8.190 nan 0.000 0.426 545 P HA 0.279 nan 4.420 nan 0.000 0.271 545 P C -0.822 176.522 177.300 0.074 0.000 1.216 545 P CA -0.153 62.956 63.100 0.014 0.000 0.776 545 P CB 1.037 32.745 31.700 0.014 0.000 0.881 546 I N 4.151 124.811 120.570 0.150 0.000 2.315 546 I HA 0.322 4.494 4.170 0.005 0.000 0.291 546 I C 1.151 177.457 176.117 0.315 0.000 1.006 546 I CA -0.387 61.062 61.300 0.248 0.000 1.265 546 I CB 0.472 38.705 38.000 0.389 0.000 1.387 546 I HN 0.454 nan 8.210 nan 0.000 0.475 547 R N 5.436 126.066 120.500 0.218 0.000 2.930 547 R HA 0.548 4.891 4.340 0.005 0.000 0.257 547 R C -1.220 175.125 176.300 0.074 0.000 1.107 547 R CA -0.666 55.574 56.100 0.234 0.000 0.999 547 R CB 2.116 32.541 30.300 0.210 0.000 1.209 547 R HN 0.581 nan 8.270 nan 0.000 0.486 548 H N 1.013 120.005 119.070 -0.130 0.000 2.524 548 H HA 0.316 4.875 4.556 0.004 0.000 0.353 548 H C -1.831 173.231 175.328 -0.443 0.000 1.136 548 H CA -2.084 53.727 56.048 -0.396 0.000 1.193 548 H CB 2.610 32.027 29.762 -0.576 0.000 1.558 548 H HN 0.314 nan 8.280 nan 0.000 0.515 549 P HA -0.079 nan 4.420 nan 0.000 0.220 549 P C 0.387 177.406 177.300 -0.468 0.000 1.148 549 P CA 1.308 63.732 63.100 -1.125 0.000 0.803 549 P CB 0.710 31.617 31.700 -1.322 0.000 0.782 550 K N -2.440 117.799 120.400 -0.269 0.000 2.436 550 K HA 0.163 4.486 4.320 0.005 0.000 0.198 550 K C 0.075 176.602 176.600 -0.121 0.000 1.174 550 K CA -0.006 56.145 56.287 -0.227 0.000 0.951 550 K CB 0.411 32.694 32.500 -0.362 0.000 1.040 550 K HN 0.000 nan 8.250 nan 0.000 0.536 551 F N 2.328 122.194 119.950 -0.141 0.000 2.335 551 F HA 0.138 4.667 4.527 0.004 0.000 0.365 551 F C 1.058 176.575 175.800 -0.472 0.000 1.122 551 F CA -1.641 56.010 58.000 -0.583 0.000 1.151 551 F CB 0.813 39.029 39.000 -1.305 0.000 1.282 551 F HN -0.060 nan 8.300 nan 0.000 0.513 552 D N 3.157 123.523 120.400 -0.057 0.000 2.310 552 D HA -0.153 4.490 4.640 0.005 0.000 0.212 552 D C 1.908 178.267 176.300 0.098 0.000 0.965 552 D CA 0.958 54.983 54.000 0.043 0.000 0.879 552 D CB 0.067 40.928 40.800 0.101 0.000 0.921 552 D HN 0.637 nan 8.370 nan 0.000 0.510 553 W N -1.080 120.329 121.300 0.181 0.000 2.770 553 W HA 0.044 4.707 4.660 0.004 0.000 0.256 553 W C 1.291 177.883 176.519 0.123 0.000 1.291 553 W CA -0.512 56.894 57.345 0.102 0.000 1.396 553 W CB -1.227 28.241 29.460 0.014 0.000 1.114 553 W HN -0.123 nan 8.180 nan 0.000 0.637 554 F N 3.962 123.819 119.950 -0.156 0.000 2.154 554 F HA -0.274 4.256 4.527 0.004 0.000 0.301 554 F C 2.703 178.573 175.800 0.117 0.000 1.087 554 F CA 3.176 61.144 58.000 -0.052 0.000 1.274 554 F CB -0.193 38.686 39.000 -0.202 0.000 1.009 554 F HN -0.135 nan 8.300 nan 0.000 0.485 555 K N -0.669 119.914 120.400 0.304 0.000 2.147 555 K HA -0.179 4.144 4.320 0.005 0.000 0.205 555 K C 1.222 177.909 176.600 0.146 0.000 1.049 555 K CA 1.841 58.261 56.287 0.223 0.000 0.936 555 K CB -0.610 31.995 32.500 0.175 0.000 0.722 555 K HN 0.200 nan 8.250 nan 0.000 0.446 556 D N 1.347 121.838 120.400 0.151 0.000 2.371 556 D HA -0.015 4.627 4.640 0.005 0.000 0.221 556 D C 1.802 178.142 176.300 0.067 0.000 0.986 556 D CA 0.524 54.591 54.000 0.111 0.000 0.899 556 D CB 0.048 40.925 40.800 0.129 0.000 0.902 556 D HN 0.278 nan 8.370 nan 0.000 0.530 557 L N -0.041 121.198 121.223 0.026 0.000 2.362 557 L HA -0.019 4.323 4.340 0.005 0.000 0.219 557 L C 1.666 178.548 176.870 0.019 0.000 1.134 557 L CA 0.782 55.599 54.840 -0.038 0.000 0.807 557 L CB -0.468 41.468 42.059 -0.205 0.000 0.927 557 L HN 0.113 nan 8.230 nan 0.000 0.447 558 G N 0.492 109.326 108.800 0.057 0.000 2.147 558 G HA2 -0.279 3.683 3.960 0.005 0.000 0.244 558 G HA3 -0.279 3.683 3.960 0.005 0.000 0.244 558 G C 0.108 175.083 174.900 0.125 0.000 1.005 558 G CA -0.153 45.010 45.100 0.106 0.000 0.713 558 G HN 0.241 nan 8.290 nan 0.000 0.515 559 L N 0.270 121.516 121.223 0.037 0.000 2.349 559 L HA 0.601 4.944 4.340 0.005 0.000 0.275 559 L C 0.872 177.643 176.870 -0.165 0.000 1.115 559 L CA -0.183 54.607 54.840 -0.083 0.000 0.820 559 L CB 0.991 42.964 42.059 -0.144 0.000 1.135 559 L HN 0.464 nan 8.230 nan 0.000 0.445 560 K N 1.886 121.969 120.400 -0.529 0.000 2.409 560 K HA 0.585 4.908 4.320 0.005 0.000 0.252 560 K C -1.581 175.054 176.600 0.058 0.000 1.036 560 K CA -1.035 55.117 56.287 -0.225 0.000 0.871 560 K CB 2.550 34.881 32.500 -0.281 0.000 1.374 560 K HN 0.534 nan 8.250 nan 0.000 0.459 561 W N 1.295 122.593 121.300 -0.003 0.000 3.075 561 W HA 0.331 4.994 4.660 0.005 0.000 0.334 561 W C -1.339 175.278 176.519 0.163 0.000 1.243 561 W CA -0.888 56.528 57.345 0.118 0.000 1.170 561 W CB 1.768 31.203 29.460 -0.041 0.000 1.452 561 W HN 0.700 nan 8.180 nan 0.000 0.572 562 Y N 0.243 120.483 120.300 -0.099 0.000 2.307 562 Y HA 0.564 5.117 4.550 0.005 0.000 0.324 562 Y C 0.962 177.062 175.900 0.334 0.000 1.238 562 Y CA -0.015 58.082 58.100 -0.005 0.000 1.280 562 Y CB 0.416 38.729 38.460 -0.245 0.000 1.248 562 Y HN 0.431 nan 8.280 nan 0.000 0.508 563 G N 1.637 110.667 108.800 0.382 0.000 2.551 563 G HA2 0.011 3.973 3.960 0.005 0.000 0.216 563 G HA3 0.011 3.973 3.960 0.005 0.000 0.216 563 G C -0.338 174.894 174.900 0.552 0.000 1.137 563 G CA 0.069 45.440 45.100 0.451 0.000 0.798 563 G HN 0.556 nan 8.290 nan 0.000 0.536 564 L N 2.336 123.845 121.223 0.477 0.000 2.295 564 L HA 0.512 4.854 4.340 0.005 0.000 0.281 564 L C -2.448 174.583 176.870 0.267 0.000 1.018 564 L CA -2.571 52.450 54.840 0.302 0.000 0.841 564 L CB 1.944 44.115 42.059 0.187 0.000 1.218 564 L HN -0.197 nan 8.230 nan 0.000 0.424 565 P HA 0.403 nan 4.420 nan 0.000 0.293 565 P C -1.424 175.787 177.300 -0.148 0.000 1.313 565 P CA -0.382 62.641 63.100 -0.129 0.000 0.787 565 P CB 1.613 32.852 31.700 -0.768 0.000 0.910 566 A N 4.221 126.943 122.820 -0.163 0.000 2.605 566 A HA 0.388 4.711 4.320 0.005 0.000 0.293 566 A C -0.410 176.929 177.584 -0.409 0.000 1.216 566 A CA -0.626 51.242 52.037 -0.283 0.000 0.742 566 A CB 0.675 19.526 19.000 -0.250 0.000 1.170 566 A HN 0.294 nan 8.150 nan 0.000 0.443 567 V N 2.797 122.318 119.914 -0.656 0.000 2.521 567 V HA 0.221 4.344 4.120 0.005 0.000 0.286 567 V C 1.246 176.914 176.094 -0.710 0.000 1.034 567 V CA 1.268 63.157 62.300 -0.685 0.000 1.045 567 V CB 1.114 32.454 31.823 -0.806 0.000 0.974 567 V HN 1.073 nan 8.190 nan 0.000 0.480 568 S N 1.854 117.328 115.700 -0.377 0.000 2.701 568 S HA 0.069 4.542 4.470 0.005 0.000 0.242 568 S C 0.798 175.332 174.600 -0.110 0.000 1.025 568 S CA -0.082 57.980 58.200 -0.230 0.000 1.016 568 S CB -0.103 62.996 63.200 -0.168 0.000 0.977 568 S HN 0.824 nan 8.310 nan 0.000 0.546 569 N N 0.982 119.617 118.700 -0.107 0.000 2.187 569 N HA 0.302 5.045 4.740 0.005 0.000 0.212 569 N C 0.016 175.540 175.510 0.024 0.000 1.152 569 N CA -0.282 52.744 53.050 -0.041 0.000 0.872 569 N CB -0.216 38.240 38.487 -0.052 0.000 1.025 569 N HN 0.369 nan 8.380 nan 0.000 0.514 570 M N 0.408 120.043 119.600 0.058 0.000 2.494 570 M HA 0.394 4.876 4.480 0.005 0.000 0.300 570 M C -0.611 175.809 176.300 0.199 0.000 1.189 570 M CA -0.930 54.453 55.300 0.138 0.000 0.982 570 M CB 2.105 34.808 32.600 0.173 0.000 1.534 570 M HN 0.020 nan 8.290 nan 0.000 0.488 571 L N 2.213 123.556 121.223 0.199 0.000 2.341 571 L HA 0.569 4.912 4.340 0.005 0.000 0.278 571 L C -1.561 175.433 176.870 0.207 0.000 1.005 571 L CA -0.988 53.961 54.840 0.181 0.000 0.818 571 L CB 1.480 43.593 42.059 0.091 0.000 1.259 571 L HN 0.595 nan 8.230 nan 0.000 0.418 572 L N 4.800 126.146 121.223 0.206 0.000 2.265 572 L HA 0.456 4.799 4.340 0.005 0.000 0.289 572 L C -0.431 176.464 176.870 0.042 0.000 1.033 572 L CA 0.203 55.051 54.840 0.014 0.000 0.814 572 L CB 1.333 43.386 42.059 -0.009 0.000 1.203 572 L HN 0.710 nan 8.230 nan 0.000 0.423 573 E N 5.848 125.991 120.200 -0.094 0.000 2.156 573 E HA 0.531 4.884 4.350 0.005 0.000 0.279 573 E C -1.400 175.123 176.600 -0.128 0.000 0.965 573 E CA -0.480 55.880 56.400 -0.066 0.000 0.789 573 E CB 0.926 30.582 29.700 -0.074 0.000 1.098 573 E HN 0.745 nan 8.360 nan 0.000 0.397 574 I N 3.714 124.219 120.570 -0.108 0.000 2.512 574 I HA 0.299 4.472 4.170 0.005 0.000 0.287 574 I C 0.588 176.468 176.117 -0.394 0.000 1.069 574 I CA -0.684 60.426 61.300 -0.317 0.000 1.056 574 I CB 2.038 39.826 38.000 -0.354 0.000 1.229 574 I HN 0.889 nan 8.210 nan 0.000 0.429 575 G N 4.113 112.644 108.800 -0.448 0.000 2.283 575 G HA2 -0.132 3.831 3.960 0.005 0.000 0.280 575 G HA3 -0.132 3.831 3.960 0.005 0.000 0.280 575 G C 1.028 175.954 174.900 0.043 0.000 1.029 575 G CA 0.729 45.739 45.100 -0.150 0.000 0.840 575 G HN 1.599 nan 8.290 nan 0.000 0.505 576 G N -1.971 106.818 108.800 -0.018 0.000 2.225 576 G HA2 -0.250 3.713 3.960 0.005 0.000 0.254 576 G HA3 -0.250 3.713 3.960 0.005 0.000 0.254 576 G C 0.525 175.390 174.900 -0.058 0.000 0.988 576 G CA 0.556 45.658 45.100 0.002 0.000 0.625 576 G HN 1.347 nan 8.290 nan 0.000 0.527 577 L N 0.986 122.126 121.223 -0.139 0.000 2.371 577 L HA 0.498 4.841 4.340 0.005 0.000 0.272 577 L C 0.296 176.973 176.870 -0.322 0.000 1.124 577 L CA -0.380 54.278 54.840 -0.304 0.000 0.816 577 L CB 0.916 42.690 42.059 -0.475 0.000 1.129 577 L HN 0.193 nan 8.230 nan 0.000 0.448 578 E N 3.323 123.274 120.200 -0.414 0.000 2.114 578 E HA 0.321 4.674 4.350 0.005 0.000 0.266 578 E C -1.403 174.934 176.600 -0.437 0.000 0.896 578 E CA -0.342 55.887 56.400 -0.285 0.000 0.750 578 E CB 1.195 30.805 29.700 -0.151 0.000 1.121 578 E HN 0.291 nan 8.360 nan 0.000 0.413 579 F N 1.980 121.903 119.950 -0.046 0.000 2.303 579 F HA 0.082 4.611 4.527 0.005 0.000 0.368 579 F C 1.560 177.393 175.800 0.055 0.000 1.105 579 F CA -0.498 57.498 58.000 -0.006 0.000 1.153 579 F CB 1.033 40.013 39.000 -0.034 0.000 1.362 579 F HN 0.406 nan 8.300 nan 0.000 0.511 580 S N 1.219 117.024 115.700 0.174 0.000 2.522 580 S HA 0.318 4.791 4.470 0.005 0.000 0.227 580 S C 0.734 175.451 174.600 0.195 0.000 0.986 580 S CA 0.184 58.474 58.200 0.149 0.000 0.929 580 S CB 0.083 63.342 63.200 0.099 0.000 0.769 580 S HN 0.476 nan 8.310 nan 0.000 0.529 581 A N 0.901 123.889 122.820 0.280 0.000 2.340 581 A HA 0.611 4.934 4.320 0.005 0.000 0.297 581 A C -0.125 177.690 177.584 0.384 0.000 1.195 581 A CA -0.612 51.618 52.037 0.321 0.000 0.769 581 A CB 0.449 19.665 19.000 0.359 0.000 1.163 581 A HN 1.061 nan 8.150 nan 0.000 0.472 582 C N 0.690 120.176 119.300 0.310 0.000 3.104 582 C HA 0.427 4.889 4.460 0.005 0.000 0.206 582 C C -2.809 172.337 174.990 0.260 0.000 1.429 582 C CA -1.582 57.600 59.018 0.272 0.000 1.105 582 C CB -0.462 27.465 27.740 0.311 0.000 1.904 582 C HN 0.575 nan 8.230 nan 0.000 0.626 583 P HA 0.262 nan 4.420 nan 0.000 0.264 583 P C -0.548 176.804 177.300 0.086 0.000 1.183 583 P CA 1.120 64.197 63.100 -0.039 0.000 0.763 583 P CB 0.375 32.023 31.700 -0.085 0.000 0.807 584 F N -0.386 119.516 119.950 -0.080 0.000 2.613 584 F HA 0.766 5.296 4.527 0.005 0.000 0.314 584 F C -0.659 175.069 175.800 -0.120 0.000 1.075 584 F CA -1.209 56.753 58.000 -0.063 0.000 0.945 584 F CB 1.542 40.368 39.000 -0.290 0.000 1.310 584 F HN 0.381 nan 8.300 nan 0.000 0.467 585 S N 0.017 115.800 115.700 0.139 0.000 2.564 585 S HA 0.948 5.421 4.470 0.005 0.000 0.274 585 S C -0.665 173.900 174.600 -0.058 0.000 1.124 585 S CA -0.198 58.016 58.200 0.023 0.000 0.869 585 S CB 1.524 64.823 63.200 0.164 0.000 1.105 585 S HN 1.420 nan 8.310 nan 0.000 0.472 586 G N 0.001 108.720 108.800 -0.136 0.000 3.359 586 G HA2 0.762 4.725 3.960 0.005 0.000 0.187 586 G HA3 0.762 4.725 3.960 0.005 0.000 0.187 586 G C -1.373 173.514 174.900 -0.022 0.000 1.294 586 G CA -0.257 44.680 45.100 -0.271 0.000 0.769 586 G HN 1.120 nan 8.290 nan 0.000 0.733 587 W N -1.929 119.369 121.300 -0.004 0.000 2.988 587 W HA 0.786 5.449 4.660 0.004 0.000 0.355 587 W C -1.800 174.709 176.519 -0.017 0.000 1.233 587 W CA -2.228 55.125 57.345 0.014 0.000 1.176 587 W CB 0.419 29.939 29.460 0.101 0.000 1.477 587 W HN 0.429 nan 8.180 nan 0.000 0.582 588 Y N 2.270 122.791 120.300 0.369 0.000 2.301 588 Y HA 0.395 4.947 4.550 0.005 0.000 0.325 588 Y C 0.903 176.883 175.900 0.133 0.000 1.203 588 Y CA -0.988 57.190 58.100 0.129 0.000 1.255 588 Y CB 1.615 40.038 38.460 -0.061 0.000 1.232 588 Y HN 0.363 nan 8.280 nan 0.000 0.501 589 M N 2.226 121.982 119.600 0.260 0.000 2.216 589 M HA 0.288 4.771 4.480 0.005 0.000 0.356 589 M C 1.179 177.477 176.300 -0.004 0.000 1.205 589 M CA 0.177 55.556 55.300 0.132 0.000 1.122 589 M CB 1.139 33.798 32.600 0.099 0.000 1.571 589 M HN 0.919 nan 8.290 nan 0.000 0.464 590 G N 1.219 109.978 108.800 -0.068 0.000 2.469 590 G HA2 -0.272 3.690 3.960 0.005 0.000 0.219 590 G HA3 -0.272 3.690 3.960 0.005 0.000 0.219 590 G C 1.174 175.923 174.900 -0.252 0.000 1.150 590 G CA 1.614 46.592 45.100 -0.204 0.000 0.763 590 G HN 0.882 nan 8.290 nan 0.000 0.561 591 T N -0.561 113.888 114.554 -0.176 0.000 2.833 591 T HA -0.048 4.305 4.350 0.005 0.000 0.269 591 T C 1.928 176.477 174.700 -0.251 0.000 1.054 591 T CA 1.575 63.535 62.100 -0.235 0.000 1.135 591 T CB -0.334 68.371 68.868 -0.272 0.000 0.869 591 T HN 0.530 nan 8.240 nan 0.000 0.466 592 E N 1.178 121.260 120.200 -0.197 0.000 2.086 592 E HA -0.143 4.210 4.350 0.005 0.000 0.200 592 E C 2.104 178.461 176.600 -0.405 0.000 1.012 592 E CA 1.797 58.094 56.400 -0.172 0.000 0.812 592 E CB -0.459 29.285 29.700 0.074 0.000 0.743 592 E HN 0.610 nan 8.360 nan 0.000 0.453 593 I N 0.074 120.220 120.570 -0.706 0.000 2.296 593 I HA -0.067 4.106 4.170 0.005 0.000 0.242 593 I C 2.571 178.138 176.117 -0.917 0.000 1.087 593 I CA 1.070 61.679 61.300 -1.152 0.000 1.393 593 I CB -0.418 36.693 38.000 -1.483 0.000 1.093 593 I HN 0.111 nan 8.210 nan 0.000 0.421 594 G N 0.224 108.687 108.800 -0.562 0.000 2.511 594 G HA2 -0.029 3.934 3.960 0.005 0.000 0.217 594 G HA3 -0.029 3.934 3.960 0.005 0.000 0.217 594 G C 1.551 176.382 174.900 -0.114 0.000 1.133 594 G CA 0.543 45.494 45.100 -0.249 0.000 0.792 594 G HN 0.203 nan 8.290 nan 0.000 0.539 595 V N 0.281 120.086 119.914 -0.182 0.000 2.490 595 V HA 0.080 4.203 4.120 0.005 0.000 0.238 595 V C 2.726 178.761 176.094 -0.100 0.000 1.056 595 V CA 0.830 63.056 62.300 -0.123 0.000 1.075 595 V CB -0.226 31.497 31.823 -0.166 0.000 0.746 595 V HN 0.106 nan 8.190 nan 0.000 0.479 596 R N 0.751 121.162 120.500 -0.147 0.000 2.052 596 R HA -0.018 4.325 4.340 0.005 0.000 0.226 596 R C 1.944 178.207 176.300 -0.061 0.000 1.145 596 R CA 1.500 57.539 56.100 -0.101 0.000 0.952 596 R CB -1.123 29.109 30.300 -0.112 0.000 0.847 596 R HN 0.476 nan 8.270 nan 0.000 0.431 597 D N 0.210 120.498 120.400 -0.186 0.000 2.144 597 D HA -0.139 4.504 4.640 0.005 0.000 0.199 597 D C 2.018 178.384 176.300 0.110 0.000 0.984 597 D CA 1.264 55.176 54.000 -0.147 0.000 0.834 597 D CB -0.271 40.129 40.800 -0.667 0.000 0.955 597 D HN 0.377 nan 8.370 nan 0.000 0.465 598 Y N -0.515 119.728 120.300 -0.095 0.000 2.397 598 Y HA 0.005 4.558 4.550 0.004 0.000 0.292 598 Y C 2.175 178.136 175.900 0.102 0.000 1.115 598 Y CA 0.146 58.271 58.100 0.041 0.000 1.208 598 Y CB 0.413 38.860 38.460 -0.021 0.000 1.046 598 Y HN 0.014 nan 8.280 nan 0.000 0.552 599 C N -0.857 118.559 119.300 0.195 0.000 3.230 599 C HA 0.160 4.623 4.460 0.005 0.000 0.300 599 C C 0.174 175.211 174.990 0.078 0.000 1.292 599 C CA -0.697 58.398 59.018 0.128 0.000 1.707 599 C CB -0.633 27.157 27.740 0.084 0.000 2.181 599 C HN 0.239 nan 8.230 nan 0.000 0.655 600 D N 1.748 122.187 120.400 0.066 0.000 2.525 600 D HA -0.026 4.617 4.640 0.005 0.000 0.235 600 D C 0.833 177.174 176.300 0.067 0.000 1.137 600 D CA 0.636 54.664 54.000 0.047 0.000 0.868 600 D CB 0.315 41.141 40.800 0.044 0.000 1.180 600 D HN 0.422 nan 8.370 nan 0.000 0.465 601 N N 0.108 118.836 118.700 0.046 0.000 2.272 601 N HA -0.131 4.612 4.740 0.005 0.000 0.185 601 N C 0.798 176.336 175.510 0.047 0.000 1.014 601 N CA 0.659 53.739 53.050 0.049 0.000 0.870 601 N CB 0.138 38.647 38.487 0.037 0.000 0.975 601 N HN 0.123 nan 8.380 nan 0.000 0.433 602 S N -0.197 115.530 115.700 0.044 0.000 2.634 602 S HA 0.226 4.699 4.470 0.005 0.000 0.221 602 S C 0.614 175.241 174.600 0.046 0.000 0.952 602 S CA -0.064 58.159 58.200 0.039 0.000 0.930 602 S CB 0.268 63.490 63.200 0.037 0.000 0.780 602 S HN 0.199 nan 8.310 nan 0.000 0.498 603 R N -0.365 120.176 120.500 0.068 0.000 3.066 603 R HA 0.376 4.719 4.340 0.005 0.000 0.143 603 R C 0.588 176.929 176.300 0.069 0.000 1.187 603 R CA -0.578 55.581 56.100 0.097 0.000 0.722 603 R CB -0.857 29.562 30.300 0.198 0.000 1.366 603 R HN 0.156 nan 8.270 nan 0.000 0.421 604 Y N 1.605 122.033 120.300 0.213 0.000 2.439 604 Y HA -0.018 4.535 4.550 0.004 0.000 0.292 604 Y C 0.777 176.752 175.900 0.125 0.000 1.130 604 Y CA 1.382 59.601 58.100 0.198 0.000 1.254 604 Y CB -0.101 38.543 38.460 0.306 0.000 1.000 604 Y HN 0.565 nan 8.280 nan 0.000 0.554 605 N N 0.863 119.711 118.700 0.246 0.000 2.727 605 N HA -0.217 4.525 4.740 0.005 0.000 0.251 605 N C 0.466 176.063 175.510 0.146 0.000 1.040 605 N CA 0.369 53.513 53.050 0.158 0.000 0.712 605 N CB -1.081 37.469 38.487 0.105 0.000 0.912 605 N HN 0.622 nan 8.380 nan 0.000 0.545 606 I N -2.859 117.804 120.570 0.154 0.000 3.793 606 I HA 0.058 4.230 4.170 0.005 0.000 0.315 606 I C 1.808 177.997 176.117 0.119 0.000 1.275 606 I CA -0.322 61.038 61.300 0.101 0.000 1.214 606 I CB -0.057 37.957 38.000 0.023 0.000 1.018 606 I HN 0.191 nan 8.210 nan 0.000 0.439 607 L N 1.157 122.473 121.223 0.156 0.000 2.013 607 L HA -0.188 4.155 4.340 0.005 0.000 0.212 607 L C 2.747 179.791 176.870 0.290 0.000 1.073 607 L CA 1.786 56.751 54.840 0.209 0.000 0.753 607 L CB -0.541 41.617 42.059 0.164 0.000 0.890 607 L HN 0.371 nan 8.230 nan 0.000 0.432 608 E N -0.342 120.014 120.200 0.260 0.000 2.038 608 E HA -0.292 4.061 4.350 0.005 0.000 0.195 608 E C 2.081 178.706 176.600 0.041 0.000 1.000 608 E CA 1.437 57.942 56.400 0.174 0.000 0.803 608 E CB -0.118 29.643 29.700 0.103 0.000 0.750 608 E HN 0.480 nan 8.360 nan 0.000 0.448 609 E N 0.464 120.679 120.200 0.026 0.000 2.077 609 E HA -0.150 4.203 4.350 0.005 0.000 0.193 609 E C 2.204 178.761 176.600 -0.072 0.000 0.989 609 E CA 0.848 57.222 56.400 -0.044 0.000 0.800 609 E CB 0.233 29.909 29.700 -0.040 0.000 0.746 609 E HN 0.038 nan 8.360 nan 0.000 0.452 610 V N 1.002 120.923 119.914 0.012 0.000 2.358 610 V HA -0.232 3.890 4.120 0.005 0.000 0.246 610 V C 2.380 178.500 176.094 0.044 0.000 1.047 610 V CA 1.737 64.079 62.300 0.070 0.000 1.035 610 V CB -0.633 31.314 31.823 0.207 0.000 0.658 610 V HN 0.335 nan 8.190 nan 0.000 0.452 611 A N -0.598 122.279 122.820 0.096 0.000 1.969 611 A HA -0.187 4.135 4.320 0.005 0.000 0.218 611 A C 2.292 179.798 177.584 -0.129 0.000 1.169 611 A CA 1.646 53.728 52.037 0.074 0.000 0.635 611 A CB -0.377 18.789 19.000 0.276 0.000 0.810 611 A HN 0.516 nan 8.150 nan 0.000 0.445 612 K N -0.174 120.111 120.400 -0.192 0.000 2.026 612 K HA -0.124 4.199 4.320 0.005 0.000 0.208 612 K C 1.840 178.227 176.600 -0.354 0.000 1.048 612 K CA 1.433 57.565 56.287 -0.258 0.000 0.929 612 K CB -0.075 32.288 32.500 -0.228 0.000 0.713 612 K HN 0.186 nan 8.250 nan 0.000 0.439 613 K N 0.290 120.383 120.400 -0.511 0.000 2.211 613 K HA -0.045 4.278 4.320 0.005 0.000 0.203 613 K C 1.826 177.850 176.600 -0.959 0.000 1.050 613 K CA 1.197 56.913 56.287 -0.951 0.000 0.945 613 K CB -0.018 31.520 32.500 -1.604 0.000 0.732 613 K HN 0.284 nan 8.250 nan 0.000 0.451 614 M N 0.097 119.379 119.600 -0.530 0.000 2.556 614 M HA -0.029 4.454 4.480 0.005 0.000 0.245 614 M C -0.384 175.809 176.300 -0.179 0.000 1.128 614 M CA 0.206 55.346 55.300 -0.266 0.000 1.069 614 M CB -0.214 32.359 32.600 -0.044 0.000 1.469 614 M HN 0.000 nan 8.290 nan 0.000 0.494 615 D N 1.874 122.149 120.400 -0.208 0.000 2.746 615 D HA -0.138 4.504 4.640 0.005 0.000 0.241 615 D C -0.931 175.318 176.300 -0.085 0.000 1.140 615 D CA 0.382 54.291 54.000 -0.152 0.000 0.707 615 D CB -0.788 39.932 40.800 -0.134 0.000 1.034 615 D HN 0.279 nan 8.370 nan 0.000 0.423 616 L N -0.008 121.173 121.223 -0.070 0.000 2.439 616 L HA 0.332 4.674 4.340 0.005 0.000 0.259 616 L C 1.120 177.944 176.870 -0.077 0.000 1.129 616 L CA -0.758 54.079 54.840 -0.005 0.000 0.803 616 L CB 0.499 42.627 42.059 0.116 0.000 1.161 616 L HN 0.085 nan 8.230 nan 0.000 0.462 617 D N 1.814 122.201 120.400 -0.022 0.000 2.348 617 D HA 0.074 4.717 4.640 0.005 0.000 0.259 617 D C 0.374 176.569 176.300 -0.176 0.000 1.296 617 D CA 0.320 54.282 54.000 -0.062 0.000 0.931 617 D CB 0.879 41.687 40.800 0.013 0.000 1.067 617 D HN 0.410 nan 8.370 nan 0.000 0.503 618 M N 2.951 122.305 119.600 -0.411 0.000 2.428 618 M HA 0.111 4.594 4.480 0.005 0.000 0.239 618 M C 1.671 177.709 176.300 -0.437 0.000 1.121 618 M CA -0.068 54.695 55.300 -0.895 0.000 1.019 618 M CB 0.554 32.517 32.600 -1.061 0.000 1.485 618 M HN 0.175 nan 8.290 nan 0.000 0.484 619 R N 1.474 121.865 120.500 -0.181 0.000 2.093 619 R HA 0.012 4.355 4.340 0.005 0.000 0.224 619 R C 0.268 176.589 176.300 0.035 0.000 1.101 619 R CA 0.819 56.879 56.100 -0.066 0.000 0.979 619 R CB -0.001 30.270 30.300 -0.050 0.000 0.877 619 R HN 0.309 nan 8.270 nan 0.000 0.441 620 K N 0.566 121.022 120.400 0.093 0.000 2.323 620 K HA 0.228 4.551 4.320 0.005 0.000 0.259 620 K C 0.433 177.196 176.600 0.271 0.000 0.947 620 K CA -0.317 56.059 56.287 0.148 0.000 0.819 620 K CB 1.947 34.503 32.500 0.094 0.000 1.109 620 K HN -0.136 nan 8.250 nan 0.000 0.429 621 T N -1.376 113.325 114.554 0.246 0.000 2.897 621 T HA -0.213 4.139 4.350 0.005 0.000 0.271 621 T C 1.736 176.485 174.700 0.082 0.000 1.084 621 T CA 1.721 63.930 62.100 0.182 0.000 1.123 621 T CB -0.400 68.515 68.868 0.078 0.000 0.865 621 T HN 0.649 nan 8.240 nan 0.000 0.496 622 S N 1.392 117.148 115.700 0.092 0.000 2.607 622 S HA 0.017 4.490 4.470 0.005 0.000 0.224 622 S C 2.032 176.679 174.600 0.079 0.000 0.969 622 S CA 0.574 58.810 58.200 0.059 0.000 0.927 622 S CB -0.760 62.469 63.200 0.048 0.000 0.772 622 S HN 0.762 nan 8.310 nan 0.000 0.533 623 S N 1.731 117.515 115.700 0.140 0.000 2.522 623 S HA 0.202 4.674 4.470 0.005 0.000 0.227 623 S C 1.034 175.712 174.600 0.129 0.000 0.986 623 S CA 0.280 58.571 58.200 0.152 0.000 0.929 623 S CB -0.998 62.334 63.200 0.221 0.000 0.769 623 S HN 0.666 nan 8.310 nan 0.000 0.529 624 L N 0.763 122.024 121.223 0.064 0.000 3.843 624 L HA -0.183 4.160 4.340 0.005 0.000 0.411 624 L C 1.719 178.585 176.870 -0.006 0.000 1.205 624 L CA 0.728 55.547 54.840 -0.035 0.000 0.945 624 L CB -2.622 39.434 42.059 -0.006 0.000 1.929 624 L HN 0.740 nan 8.230 nan 0.000 0.934 625 W N 0.367 121.684 121.300 0.028 0.000 2.325 625 W HA -0.205 4.458 4.660 0.005 0.000 0.299 625 W C 1.739 178.284 176.519 0.042 0.000 1.215 625 W CA 1.543 58.907 57.345 0.032 0.000 1.244 625 W CB -0.819 28.652 29.460 0.018 0.000 1.140 625 W HN 0.292 nan 8.180 nan 0.000 0.523 626 K N 0.986 120.935 120.400 -0.752 0.000 2.057 626 K HA -0.172 4.151 4.320 0.005 0.000 0.207 626 K C 1.515 177.987 176.600 -0.213 0.000 1.049 626 K CA 2.369 58.273 56.287 -0.638 0.000 0.931 626 K CB -0.430 31.541 32.500 -0.881 0.000 0.714 626 K HN 0.079 nan 8.250 nan 0.000 0.440 627 D N 0.668 120.966 120.400 -0.171 0.000 2.144 627 D HA -0.137 4.506 4.640 0.005 0.000 0.199 627 D C 2.044 178.356 176.300 0.019 0.000 0.984 627 D CA 0.929 54.891 54.000 -0.064 0.000 0.834 627 D CB 0.017 40.785 40.800 -0.054 0.000 0.955 627 D HN 0.184 nan 8.370 nan 0.000 0.465 628 Q N 0.201 120.037 119.800 0.061 0.000 2.046 628 Q HA -0.065 4.278 4.340 0.005 0.000 0.200 628 Q C 2.348 178.455 176.000 0.178 0.000 0.975 628 Q CA 1.348 57.229 55.803 0.129 0.000 0.836 628 Q CB -0.236 28.600 28.738 0.163 0.000 0.896 628 Q HN 0.326 nan 8.270 nan 0.000 0.428 629 A N 0.951 123.891 122.820 0.201 0.000 1.972 629 A HA -0.160 4.163 4.320 0.005 0.000 0.219 629 A C 2.065 179.779 177.584 0.216 0.000 1.169 629 A CA 0.996 53.184 52.037 0.251 0.000 0.635 629 A CB -0.523 18.643 19.000 0.278 0.000 0.810 629 A HN 0.313 nan 8.150 nan 0.000 0.446 630 L N -0.121 121.180 121.223 0.129 0.000 2.046 630 L HA -0.099 4.244 4.340 0.005 0.000 0.208 630 L C 2.371 179.303 176.870 0.104 0.000 1.077 630 L CA 1.843 56.739 54.840 0.095 0.000 0.747 630 L CB -0.496 41.573 42.059 0.017 0.000 0.896 630 L HN 0.151 nan 8.230 nan 0.000 0.432 631 V N -0.175 119.802 119.914 0.105 0.000 2.343 631 V HA -0.222 3.901 4.120 0.005 0.000 0.247 631 V C 2.633 178.811 176.094 0.141 0.000 1.051 631 V CA 1.765 64.128 62.300 0.106 0.000 1.036 631 V CB -0.706 31.179 31.823 0.103 0.000 0.654 631 V HN 0.452 nan 8.190 nan 0.000 0.451 632 E N -0.044 120.286 120.200 0.217 0.000 2.110 632 E HA -0.172 4.181 4.350 0.005 0.000 0.193 632 E C 2.153 178.908 176.600 0.259 0.000 0.988 632 E CA 1.291 57.875 56.400 0.307 0.000 0.804 632 E CB -0.327 29.632 29.700 0.432 0.000 0.745 632 E HN 0.575 nan 8.360 nan 0.000 0.458 633 I N 1.794 122.541 120.570 0.294 0.000 2.179 633 I HA -0.276 3.896 4.170 0.005 0.000 0.242 633 I C 2.131 178.330 176.117 0.136 0.000 1.088 633 I CA 0.982 62.473 61.300 0.319 0.000 1.357 633 I CB -0.260 37.973 38.000 0.388 0.000 1.051 633 I HN 0.063 nan 8.210 nan 0.000 0.409 634 N N 0.581 119.332 118.700 0.085 0.000 2.309 634 N HA -0.081 4.662 4.740 0.005 0.000 0.182 634 N C 1.972 177.469 175.510 -0.022 0.000 1.018 634 N CA 1.221 54.277 53.050 0.009 0.000 0.876 634 N CB -0.003 38.484 38.487 -0.001 0.000 0.972 634 N HN 0.368 nan 8.380 nan 0.000 0.434 635 I N 1.283 121.831 120.570 -0.035 0.000 2.252 635 I HA -0.220 3.953 4.170 0.005 0.000 0.245 635 I C 2.442 178.432 176.117 -0.212 0.000 1.102 635 I CA 0.739 61.958 61.300 -0.135 0.000 1.385 635 I CB -0.218 37.652 38.000 -0.216 0.000 1.064 635 I HN 0.044 nan 8.210 nan 0.000 0.414 636 A N 0.372 123.029 122.820 -0.271 0.000 1.877 636 A HA -0.168 4.155 4.320 0.005 0.000 0.216 636 A C 2.426 179.970 177.584 -0.067 0.000 1.186 636 A CA 1.824 53.667 52.037 -0.323 0.000 0.620 636 A CB -1.015 17.486 19.000 -0.832 0.000 0.822 636 A HN 0.232 nan 8.150 nan 0.000 0.443 637 V N 0.021 119.919 119.914 -0.026 0.000 2.287 637 V HA -0.285 3.837 4.120 0.005 0.000 0.248 637 V C 2.600 178.702 176.094 0.012 0.000 1.053 637 V CA 2.145 64.452 62.300 0.010 0.000 1.027 637 V CB -0.777 30.963 31.823 -0.139 0.000 0.646 637 V HN 0.568 nan 8.190 nan 0.000 0.447 638 L N -1.510 119.692 121.223 -0.034 0.000 2.027 638 L HA -0.192 4.151 4.340 0.005 0.000 0.206 638 L C 2.507 179.419 176.870 0.071 0.000 1.074 638 L CA 1.943 56.777 54.840 -0.010 0.000 0.745 638 L CB -0.772 41.277 42.059 -0.017 0.000 0.898 638 L HN 0.395 nan 8.230 nan 0.000 0.433 639 Y N 0.627 120.875 120.300 -0.087 0.000 2.151 639 Y HA -0.329 4.224 4.550 0.005 0.000 0.284 639 Y C 2.723 178.607 175.900 -0.026 0.000 1.166 639 Y CA 1.758 59.798 58.100 -0.099 0.000 1.163 639 Y CB -0.354 37.979 38.460 -0.212 0.000 0.974 639 Y HN 0.081 nan 8.280 nan 0.000 0.511 640 S N -0.225 115.430 115.700 -0.074 0.000 2.355 640 S HA -0.122 4.350 4.470 0.005 0.000 0.222 640 S C 1.776 176.343 174.600 -0.055 0.000 1.031 640 S CA 1.270 59.398 58.200 -0.121 0.000 0.993 640 S CB -0.621 62.621 63.200 0.069 0.000 0.859 640 S HN 0.424 nan 8.310 nan 0.000 0.453 641 F N 1.995 121.876 119.950 -0.116 0.000 2.084 641 F HA -0.085 4.445 4.527 0.005 0.000 0.296 641 F C 2.662 178.400 175.800 -0.103 0.000 1.111 641 F CA 1.154 59.110 58.000 -0.073 0.000 1.224 641 F CB -0.827 38.156 39.000 -0.028 0.000 0.991 641 F HN 0.179 nan 8.300 nan 0.000 0.471 642 Q N -0.535 119.308 119.800 0.072 0.000 2.096 642 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 642 Q C 2.347 178.284 176.000 -0.104 0.000 0.982 642 Q CA 2.074 57.865 55.803 -0.020 0.000 0.850 642 Q CB -0.424 28.306 28.738 -0.015 0.000 0.901 642 Q HN 0.246 nan 8.270 nan 0.000 0.422 643 S N 0.605 116.171 115.700 -0.223 0.000 2.402 643 S HA -0.110 4.363 4.470 0.005 0.000 0.229 643 S C 0.842 175.332 174.600 -0.183 0.000 1.021 643 S CA 1.160 59.197 58.200 -0.273 0.000 0.974 643 S CB -0.019 62.864 63.200 -0.528 0.000 0.800 643 S HN 0.321 nan 8.310 nan 0.000 0.484 644 D N 0.425 120.723 120.400 -0.169 0.000 2.349 644 D HA 0.171 4.814 4.640 0.005 0.000 0.214 644 D C 0.059 176.292 176.300 -0.111 0.000 1.063 644 D CA 0.124 54.038 54.000 -0.143 0.000 0.847 644 D CB 0.084 40.775 40.800 -0.181 0.000 0.933 644 D HN 0.254 nan 8.370 nan 0.000 0.513 645 K N -0.519 119.828 120.400 -0.089 0.000 3.167 645 K HA -0.122 4.201 4.320 0.005 0.000 0.272 645 K C -0.844 175.722 176.600 -0.057 0.000 1.137 645 K CA 0.067 56.315 56.287 -0.065 0.000 0.800 645 K CB -1.740 30.722 32.500 -0.064 0.000 1.253 645 K HN 0.012 nan 8.250 nan 0.000 0.497 646 V N 1.391 121.281 119.914 -0.041 0.000 2.398 646 V HA 0.142 4.265 4.120 0.005 0.000 0.286 646 V C 0.868 177.035 176.094 0.122 0.000 1.026 646 V CA -0.620 61.683 62.300 0.004 0.000 0.868 646 V CB 1.793 33.536 31.823 -0.133 0.000 0.982 646 V HN 0.226 nan 8.190 nan 0.000 0.443 647 T N 6.562 121.142 114.554 0.043 0.000 2.933 647 T HA 0.349 4.702 4.350 0.005 0.000 0.306 647 T C -0.219 174.537 174.700 0.095 0.000 1.045 647 T CA 0.961 63.010 62.100 -0.086 0.000 1.143 647 T CB 0.059 68.708 68.868 -0.365 0.000 1.003 647 T HN 0.580 nan 8.240 nan 0.000 0.540 648 I N 2.197 122.765 120.570 -0.003 0.000 2.984 648 I HA 0.641 4.814 4.170 0.005 0.000 0.303 648 I C -1.631 174.503 176.117 0.028 0.000 1.381 648 I CA -0.966 60.371 61.300 0.061 0.000 0.988 648 I CB 2.000 39.974 38.000 -0.043 0.000 1.307 648 I HN 0.446 nan 8.210 nan 0.000 0.460 649 V N 4.571 124.557 119.914 0.119 0.000 2.709 649 V HA 0.471 4.594 4.120 0.005 0.000 0.308 649 V C -1.174 174.969 176.094 0.081 0.000 1.062 649 V CA -0.297 62.076 62.300 0.122 0.000 0.901 649 V CB 2.201 34.178 31.823 0.256 0.000 1.003 649 V HN 0.888 nan 8.190 nan 0.000 0.425 650 D N 3.953 124.381 120.400 0.046 0.000 2.377 650 D HA 0.174 4.817 4.640 0.005 0.000 0.245 650 D C 1.166 177.464 176.300 -0.003 0.000 1.196 650 D CA 0.279 54.288 54.000 0.016 0.000 0.962 650 D CB 0.424 41.212 40.800 -0.020 0.000 1.127 650 D HN 0.741 nan 8.370 nan 0.000 0.471 651 H N -0.816 118.186 119.070 -0.113 0.000 2.529 651 H HA -0.040 4.518 4.556 0.004 0.000 0.277 651 H C 0.909 176.131 175.328 -0.175 0.000 0.999 651 H CA 0.805 56.757 56.048 -0.161 0.000 1.256 651 H CB -0.383 29.240 29.762 -0.230 0.000 1.402 651 H HN 0.491 nan 8.280 nan 0.000 0.566 652 H N 1.040 119.889 119.070 -0.367 0.000 2.307 652 H HA -0.083 4.475 4.556 0.004 0.000 0.303 652 H C 2.439 177.740 175.328 -0.045 0.000 1.073 652 H CA 1.584 57.525 56.048 -0.179 0.000 1.338 652 H CB -0.139 29.493 29.762 -0.217 0.000 1.389 652 H HN 0.422 nan 8.280 nan 0.000 0.503 653 S N 0.742 116.495 115.700 0.088 0.000 2.368 653 S HA -0.076 4.397 4.470 0.005 0.000 0.224 653 S C 2.427 177.094 174.600 0.112 0.000 1.029 653 S CA 1.069 59.322 58.200 0.089 0.000 0.988 653 S CB -0.285 62.957 63.200 0.069 0.000 0.838 653 S HN 0.432 nan 8.310 nan 0.000 0.462 654 A N 1.067 123.955 122.820 0.113 0.000 1.933 654 A HA -0.061 4.261 4.320 0.005 0.000 0.218 654 A C 2.502 180.186 177.584 0.167 0.000 1.175 654 A CA 2.359 54.485 52.037 0.147 0.000 0.628 654 A CB -1.613 17.467 19.000 0.134 0.000 0.814 654 A HN 0.816 nan 8.150 nan 0.000 0.444 655 T N -2.232 112.406 114.554 0.140 0.000 2.812 655 T HA -0.108 4.244 4.350 0.005 0.000 0.264 655 T C 1.756 176.589 174.700 0.221 0.000 1.042 655 T CA 1.340 63.548 62.100 0.180 0.000 1.140 655 T CB -0.371 68.573 68.868 0.126 0.000 0.870 655 T HN 0.598 nan 8.240 nan 0.000 0.445 656 E N 1.131 121.430 120.200 0.166 0.000 2.097 656 E HA -0.168 4.185 4.350 0.005 0.000 0.196 656 E C 2.328 179.014 176.600 0.143 0.000 1.000 656 E CA 1.424 57.907 56.400 0.140 0.000 0.804 656 E CB -0.306 29.457 29.700 0.104 0.000 0.740 656 E HN 0.511 nan 8.360 nan 0.000 0.454 657 S N -0.220 115.576 115.700 0.161 0.000 2.368 657 S HA -0.137 4.336 4.470 0.005 0.000 0.225 657 S C 1.455 176.173 174.600 0.197 0.000 1.030 657 S CA 1.021 59.316 58.200 0.159 0.000 0.999 657 S CB -0.428 62.870 63.200 0.164 0.000 0.844 657 S HN 0.401 nan 8.310 nan 0.000 0.459 658 F N 2.474 122.494 119.950 0.117 0.000 2.126 658 F HA -0.135 4.395 4.527 0.004 0.000 0.299 658 F C 1.832 177.726 175.800 0.157 0.000 1.096 658 F CA 1.084 59.175 58.000 0.152 0.000 1.255 658 F CB -0.295 38.777 39.000 0.120 0.000 0.997 658 F HN 0.109 nan 8.300 nan 0.000 0.479 659 I N 0.657 121.261 120.570 0.056 0.000 2.163 659 I HA -0.305 3.868 4.170 0.005 0.000 0.243 659 I C 2.270 178.332 176.117 -0.092 0.000 1.085 659 I CA 1.571 62.846 61.300 -0.043 0.000 1.347 659 I CB -1.349 36.695 38.000 0.074 0.000 1.044 659 I HN 0.204 nan 8.210 nan 0.000 0.408 660 K N -0.451 119.942 120.400 -0.013 0.000 2.063 660 K HA -0.261 4.062 4.320 0.005 0.000 0.208 660 K C 2.194 178.784 176.600 -0.018 0.000 1.048 660 K CA 1.691 57.975 56.287 -0.005 0.000 0.928 660 K CB -0.440 32.081 32.500 0.035 0.000 0.713 660 K HN 0.331 nan 8.250 nan 0.000 0.442 661 H N 0.980 119.977 119.070 -0.123 0.000 2.319 661 H HA -0.088 4.470 4.556 0.005 0.000 0.299 661 H C 2.026 177.242 175.328 -0.186 0.000 1.092 661 H CA 2.087 58.056 56.048 -0.130 0.000 1.302 661 H CB -0.124 29.563 29.762 -0.125 0.000 1.373 661 H HN 0.075 nan 8.280 nan 0.000 0.497 662 M N 0.098 119.390 119.600 -0.513 0.000 2.108 662 M HA -0.179 4.304 4.480 0.005 0.000 0.261 662 M C 1.883 178.101 176.300 -0.136 0.000 1.066 662 M CA 2.124 57.150 55.300 -0.456 0.000 1.107 662 M CB -0.055 32.227 32.600 -0.529 0.000 1.356 662 M HN 0.481 nan 8.290 nan 0.000 0.406 663 E N -0.076 120.040 120.200 -0.141 0.000 2.047 663 E HA -0.236 4.117 4.350 0.005 0.000 0.191 663 E C 1.680 178.269 176.600 -0.019 0.000 0.987 663 E CA 1.565 57.920 56.400 -0.076 0.000 0.799 663 E CB -0.398 29.251 29.700 -0.086 0.000 0.752 663 E HN 0.576 nan 8.360 nan 0.000 0.449 664 N N 0.967 119.635 118.700 -0.053 0.000 2.094 664 N HA -0.211 4.532 4.740 0.005 0.000 0.191 664 N C 1.729 177.213 175.510 -0.044 0.000 1.023 664 N CA 1.344 54.376 53.050 -0.031 0.000 0.857 664 N CB 0.085 38.568 38.487 -0.007 0.000 1.013 664 N HN 0.073 nan 8.380 nan 0.000 0.426 665 E N -0.681 119.434 120.200 -0.143 0.000 2.110 665 E HA -0.177 4.176 4.350 0.005 0.000 0.193 665 E C 1.776 178.317 176.600 -0.099 0.000 0.988 665 E CA 0.870 57.163 56.400 -0.179 0.000 0.804 665 E CB -0.396 29.071 29.700 -0.387 0.000 0.745 665 E HN 0.572 nan 8.360 nan 0.000 0.458 666 Y N 1.107 121.336 120.300 -0.119 0.000 2.114 666 Y HA -0.185 4.368 4.550 0.005 0.000 0.284 666 Y C 2.687 178.560 175.900 -0.046 0.000 1.143 666 Y CA 1.592 59.657 58.100 -0.059 0.000 1.135 666 Y CB -0.317 38.112 38.460 -0.052 0.000 0.980 666 Y HN -0.041 nan 8.280 nan 0.000 0.499 667 R N -1.308 119.252 120.500 0.100 0.000 2.083 667 R HA -0.171 4.171 4.340 0.005 0.000 0.237 667 R C 2.073 178.383 176.300 0.015 0.000 1.137 667 R CA 1.934 58.059 56.100 0.042 0.000 0.951 667 R CB -0.704 29.609 30.300 0.022 0.000 0.851 667 R HN 0.333 nan 8.270 nan 0.000 0.434 668 C N -1.608 117.695 119.300 0.005 0.000 2.735 668 C HA 0.270 4.733 4.460 0.005 0.000 0.271 668 C C 2.054 177.037 174.990 -0.011 0.000 1.281 668 C CA -0.312 58.708 59.018 0.004 0.000 1.719 668 C CB -0.294 27.460 27.740 0.022 0.000 2.024 668 C HN 0.436 nan 8.230 nan 0.000 0.566 669 R N -0.168 120.307 120.500 -0.042 0.000 2.469 669 R HA 0.267 4.610 4.340 0.005 0.000 0.250 669 R C 1.423 177.673 176.300 -0.083 0.000 0.909 669 R CA 0.915 56.977 56.100 -0.064 0.000 1.050 669 R CB 0.473 30.715 30.300 -0.098 0.000 1.256 669 R HN 0.408 nan 8.270 nan 0.000 0.550 670 G N -0.165 108.578 108.800 -0.096 0.000 2.157 670 G HA2 -0.158 3.804 3.960 0.005 0.000 0.248 670 G HA3 -0.158 3.804 3.960 0.005 0.000 0.248 670 G C 0.122 174.874 174.900 -0.247 0.000 0.979 670 G CA 0.007 45.052 45.100 -0.092 0.000 0.650 670 G HN 0.788 nan 8.290 nan 0.000 0.529 671 G N -2.387 106.131 108.800 -0.469 0.000 2.321 671 G HA2 0.536 4.499 3.960 0.005 0.000 0.298 671 G HA3 0.536 4.499 3.960 0.005 0.000 0.298 671 G C -0.980 173.576 174.900 -0.573 0.000 1.385 671 G CA 0.332 44.926 45.100 -0.842 0.000 0.856 671 G HN 1.728 nan 8.290 nan 0.000 0.584 672 C N 2.541 121.548 119.300 -0.488 0.000 3.027 672 C HA 0.649 5.112 4.460 0.005 0.000 0.350 672 C C -2.447 172.457 174.990 -0.144 0.000 1.042 672 C CA -1.243 57.646 59.018 -0.215 0.000 1.350 672 C CB 0.518 28.182 27.740 -0.127 0.000 1.809 672 C HN 0.665 nan 8.230 nan 0.000 0.513 673 P HA 0.427 nan 4.420 nan 0.000 0.268 673 P C -0.675 176.530 177.300 -0.157 0.000 1.205 673 P CA 0.486 63.233 63.100 -0.589 0.000 0.771 673 P CB 1.204 32.284 31.700 -1.033 0.000 0.858 674 A N 1.818 124.612 122.820 -0.043 0.000 2.488 674 A HA 0.403 4.726 4.320 0.005 0.000 0.295 674 A C -1.268 176.387 177.584 0.118 0.000 1.045 674 A CA -0.531 51.579 52.037 0.121 0.000 0.703 674 A CB 1.216 20.409 19.000 0.321 0.000 1.271 674 A HN 0.456 nan 8.150 nan 0.000 0.400 675 D N 1.967 122.429 120.400 0.103 0.000 2.443 675 D HA 0.174 4.817 4.640 0.005 0.000 0.221 675 D C 0.754 177.212 176.300 0.263 0.000 1.097 675 D CA -0.481 53.615 54.000 0.160 0.000 0.865 675 D CB 0.416 41.264 40.800 0.080 0.000 1.034 675 D HN 0.594 nan 8.370 nan 0.000 0.511 676 W N 4.003 125.357 121.300 0.091 0.000 2.338 676 W HA -0.229 4.434 4.660 0.005 0.000 0.304 676 W C 1.611 178.178 176.519 0.081 0.000 1.212 676 W CA 0.988 58.373 57.345 0.067 0.000 1.264 676 W CB 0.125 29.599 29.460 0.025 0.000 1.142 676 W HN 0.307 nan 8.180 nan 0.000 0.512 677 V N -0.287 119.953 119.914 0.544 0.000 2.392 677 V HA -0.319 3.804 4.120 0.005 0.000 0.249 677 V C 1.512 177.736 176.094 0.217 0.000 1.059 677 V CA 2.134 64.692 62.300 0.429 0.000 1.051 677 V CB -0.884 31.184 31.823 0.408 0.000 0.658 677 V HN 0.312 nan 8.190 nan 0.000 0.455 678 W N -1.606 119.711 121.300 0.029 0.000 2.630 678 W HA 0.240 4.902 4.660 0.004 0.000 0.271 678 W C 2.167 178.610 176.519 -0.126 0.000 1.244 678 W CA -0.128 57.200 57.345 -0.029 0.000 1.353 678 W CB -0.183 29.279 29.460 0.003 0.000 1.080 678 W HN 0.072 nan 8.180 nan 0.000 0.594 679 I N -0.050 120.524 120.570 0.006 0.000 2.286 679 I HA -0.091 4.081 4.170 0.005 0.000 0.245 679 I C 0.701 176.650 176.117 -0.279 0.000 1.104 679 I CA 0.827 62.004 61.300 -0.206 0.000 1.397 679 I CB -1.491 36.323 38.000 -0.310 0.000 1.072 679 I HN -0.413 nan 8.210 nan 0.000 0.417 680 V N 3.848 123.508 119.914 -0.422 0.000 2.529 680 V HA 0.045 4.168 4.120 0.005 0.000 0.292 680 V C -1.910 174.026 176.094 -0.264 0.000 1.028 680 V CA -0.855 61.171 62.300 -0.457 0.000 1.074 680 V CB 0.112 31.403 31.823 -0.886 0.000 0.958 680 V HN 0.131 nan 8.190 nan 0.000 0.481 681 P HA 0.197 nan 4.420 nan 0.000 0.272 681 P C -1.961 175.223 177.300 -0.192 0.000 1.223 681 P CA -1.273 61.718 63.100 -0.182 0.000 0.784 681 P CB 0.197 31.793 31.700 -0.173 0.000 0.923 682 P HA 0.047 nan 4.420 nan 0.000 0.249 682 P C -0.034 177.163 177.300 -0.172 0.000 1.229 682 P CA 0.974 63.968 63.100 -0.176 0.000 0.788 682 P CB 0.123 31.714 31.700 -0.183 0.000 1.072 683 M N -4.336 115.123 119.600 -0.234 0.000 2.619 683 M HA 0.562 5.045 4.480 0.005 0.000 0.297 683 M C -0.202 175.987 176.300 -0.185 0.000 1.229 683 M CA -0.643 54.534 55.300 -0.206 0.000 0.860 683 M CB 2.029 34.485 32.600 -0.240 0.000 1.741 683 M HN -0.369 nan 8.290 nan 0.000 0.462 684 S N 0.471 116.116 115.700 -0.092 0.000 3.581 684 S HA -0.177 4.296 4.470 0.005 0.000 0.354 684 S C 1.081 175.659 174.600 -0.037 0.000 1.059 684 S CA 0.773 58.958 58.200 -0.024 0.000 1.060 684 S CB -2.016 61.239 63.200 0.093 0.000 0.908 684 S HN 1.197 nan 8.310 nan 0.000 0.475 685 G N 2.287 111.043 108.800 -0.074 0.000 2.553 685 G HA2 -0.321 3.641 3.960 0.005 0.000 0.218 685 G HA3 -0.321 3.641 3.960 0.005 0.000 0.218 685 G C 1.478 176.285 174.900 -0.155 0.000 1.195 685 G CA 1.570 46.643 45.100 -0.045 0.000 0.779 685 G HN 1.267 nan 8.290 nan 0.000 0.577 686 S N 0.746 116.109 115.700 -0.563 0.000 2.515 686 S HA 0.021 4.494 4.470 0.005 0.000 0.231 686 S C 2.123 176.692 174.600 -0.052 0.000 0.987 686 S CA 0.940 58.638 58.200 -0.837 0.000 0.936 686 S CB -0.400 61.997 63.200 -1.340 0.000 0.766 686 S HN 0.759 nan 8.310 nan 0.000 0.528 687 I N 0.957 121.536 120.570 0.015 0.000 3.749 687 I HA 0.241 4.414 4.170 0.005 0.000 0.314 687 I C 0.371 176.613 176.117 0.208 0.000 1.267 687 I CA -0.226 61.151 61.300 0.129 0.000 1.169 687 I CB -0.680 37.395 38.000 0.124 0.000 1.009 687 I HN 0.225 nan 8.210 nan 0.000 0.444 688 T N -1.655 113.023 114.554 0.206 0.000 2.859 688 T HA 0.468 4.821 4.350 0.005 0.000 0.281 688 T C -1.630 173.249 174.700 0.298 0.000 1.005 688 T CA -1.953 60.281 62.100 0.224 0.000 1.025 688 T CB 1.836 70.793 68.868 0.148 0.000 0.977 688 T HN -0.074 nan 8.240 nan 0.000 0.458 689 P HA -0.041 nan 4.420 nan 0.000 0.226 689 P C 1.713 179.214 177.300 0.336 0.000 1.153 689 P CA 0.650 63.930 63.100 0.299 0.000 0.777 689 P CB -0.282 31.532 31.700 0.190 0.000 0.794 690 V N -3.839 116.224 119.914 0.247 0.000 2.626 690 V HA -0.167 3.956 4.120 0.005 0.000 0.252 690 V C 2.349 178.504 176.094 0.101 0.000 1.067 690 V CA 1.014 63.416 62.300 0.171 0.000 1.081 690 V CB -2.219 29.634 31.823 0.050 0.000 0.686 690 V HN -0.099 nan 8.190 nan 0.000 0.468 691 F N 1.549 121.471 119.950 -0.048 0.000 2.161 691 F HA -0.179 4.350 4.527 0.004 0.000 0.300 691 F C 2.415 178.350 175.800 0.225 0.000 1.089 691 F CA 2.246 60.214 58.000 -0.055 0.000 1.282 691 F CB -0.206 38.698 39.000 -0.160 0.000 1.010 691 F HN 0.263 nan 8.300 nan 0.000 0.485 692 H N -1.159 118.229 119.070 0.530 0.000 2.539 692 H HA 0.108 4.667 4.556 0.004 0.000 0.269 692 H C 0.312 175.884 175.328 0.408 0.000 0.980 692 H CA 0.160 56.489 56.048 0.469 0.000 1.152 692 H CB -0.014 29.994 29.762 0.409 0.000 1.407 692 H HN 0.236 nan 8.280 nan 0.000 0.564 693 Q N 2.156 122.237 119.800 0.468 0.000 2.322 693 Q HA 0.115 4.458 4.340 0.005 0.000 0.256 693 Q C -0.510 175.737 176.000 0.412 0.000 0.960 693 Q CA -0.279 55.749 55.803 0.375 0.000 0.934 693 Q CB 0.544 29.461 28.738 0.299 0.000 1.200 693 Q HN 0.233 nan 8.270 nan 0.000 0.435 694 E N 3.772 124.166 120.200 0.323 0.000 2.413 694 E HA 0.159 4.512 4.350 0.005 0.000 0.263 694 E C -0.421 176.324 176.600 0.242 0.000 1.015 694 E CA 0.479 57.029 56.400 0.249 0.000 0.916 694 E CB 0.682 30.511 29.700 0.214 0.000 0.947 694 E HN 0.606 nan 8.360 nan 0.000 0.440 695 M N 2.512 122.261 119.600 0.248 0.000 2.550 695 M HA 0.442 4.925 4.480 0.005 0.000 0.292 695 M C -1.010 175.417 176.300 0.210 0.000 1.221 695 M CA -0.756 54.704 55.300 0.267 0.000 0.873 695 M CB 1.749 34.552 32.600 0.339 0.000 1.727 695 M HN 0.243 nan 8.290 nan 0.000 0.459 696 L N 1.592 122.948 121.223 0.222 0.000 2.362 696 L HA 0.525 4.868 4.340 0.005 0.000 0.275 696 L C -0.685 176.256 176.870 0.120 0.000 0.998 696 L CA -0.450 54.519 54.840 0.215 0.000 0.820 696 L CB 1.889 44.142 42.059 0.323 0.000 1.270 696 L HN 0.726 nan 8.230 nan 0.000 0.415 697 N N 2.880 121.654 118.700 0.123 0.000 2.392 697 N HA 0.603 5.345 4.740 0.005 0.000 0.283 697 N C -1.760 173.824 175.510 0.123 0.000 1.003 697 N CA -0.355 52.702 53.050 0.011 0.000 0.892 697 N CB 1.536 40.055 38.487 0.054 0.000 1.193 697 N HN 0.504 nan 8.380 nan 0.000 0.487 698 Y N -0.204 120.126 120.300 0.049 0.000 2.677 698 Y HA 0.431 4.984 4.550 0.004 0.000 0.334 698 Y C -1.465 174.447 175.900 0.021 0.000 1.196 698 Y CA -1.301 56.823 58.100 0.040 0.000 1.059 698 Y CB 0.849 39.346 38.460 0.061 0.000 1.315 698 Y HN 0.232 nan 8.280 nan 0.000 0.455 699 R N 2.075 122.710 120.500 0.225 0.000 2.288 699 R HA 0.629 4.972 4.340 0.005 0.000 0.326 699 R C -1.404 174.966 176.300 0.117 0.000 0.959 699 R CA -0.537 55.621 56.100 0.097 0.000 0.834 699 R CB 1.040 31.375 30.300 0.059 0.000 1.157 699 R HN 0.660 nan 8.270 nan 0.000 0.470 700 L N 2.187 123.455 121.223 0.075 0.000 2.334 700 L HA 0.517 4.860 4.340 0.005 0.000 0.275 700 L C 0.578 177.457 176.870 0.014 0.000 1.036 700 L CA -0.725 54.154 54.840 0.065 0.000 0.807 700 L CB 2.037 44.132 42.059 0.061 0.000 1.231 700 L HN 0.620 nan 8.230 nan 0.000 0.438 701 T N -0.584 113.984 114.554 0.024 0.000 2.945 701 T HA 0.566 4.918 4.350 0.005 0.000 0.286 701 T C -2.563 172.167 174.700 0.049 0.000 1.025 701 T CA -2.174 59.929 62.100 0.007 0.000 1.039 701 T CB 1.510 70.385 68.868 0.011 0.000 1.068 701 T HN 0.212 nan 8.240 nan 0.000 0.497 702 P HA 0.286 nan 4.420 nan 0.000 0.269 702 P C -0.553 176.650 177.300 -0.163 0.000 1.217 702 P CA -0.120 62.930 63.100 -0.084 0.000 0.783 702 P CB 0.408 32.048 31.700 -0.100 0.000 0.898 703 S N 0.003 115.549 115.700 -0.257 0.000 2.565 703 S HA 0.611 5.084 4.470 0.005 0.000 0.269 703 S C -1.349 173.002 174.600 -0.415 0.000 1.153 703 S CA -0.868 57.166 58.200 -0.276 0.000 0.835 703 S CB 0.628 63.748 63.200 -0.133 0.000 1.122 703 S HN 0.120 nan 8.310 nan 0.000 0.462 704 F N 1.573 121.438 119.950 -0.143 0.000 2.410 704 F HA 0.556 5.086 4.527 0.004 0.000 0.349 704 F C 0.901 176.569 175.800 -0.220 0.000 1.117 704 F CA -0.237 57.665 58.000 -0.164 0.000 1.104 704 F CB 1.165 40.035 39.000 -0.217 0.000 1.122 704 F HN 0.488 nan 8.300 nan 0.000 0.483 705 E N 2.484 122.683 120.200 -0.002 0.000 2.263 705 E HA 0.272 4.624 4.350 0.005 0.000 0.264 705 E C -1.071 175.441 176.600 -0.147 0.000 0.923 705 E CA -0.913 55.415 56.400 -0.120 0.000 0.802 705 E CB 1.687 31.368 29.700 -0.032 0.000 1.228 705 E HN 0.472 nan 8.360 nan 0.000 0.417 706 Y N 0.957 121.274 120.300 0.027 0.000 2.379 706 Y HA 0.090 4.643 4.550 0.004 0.000 0.337 706 Y C 1.112 177.006 175.900 -0.010 0.000 1.238 706 Y CA 0.064 58.168 58.100 0.005 0.000 1.405 706 Y CB 0.803 39.256 38.460 -0.012 0.000 1.310 706 Y HN 0.284 nan 8.280 nan 0.000 0.569 707 Q N 1.490 121.383 119.800 0.156 0.000 2.462 707 Q HA 0.604 4.947 4.340 0.005 0.000 0.285 707 Q C -3.096 172.871 176.000 -0.056 0.000 1.035 707 Q CA -2.431 53.389 55.803 0.029 0.000 0.799 707 Q CB 1.829 30.568 28.738 0.002 0.000 1.452 707 Q HN 0.287 nan 8.270 nan 0.000 0.404 708 P HA 0.139 nan 4.420 nan 0.000 0.272 708 P C -0.921 176.158 177.300 -0.368 0.000 1.230 708 P CA -0.258 62.720 63.100 -0.204 0.000 0.788 708 P CB 0.383 31.973 31.700 -0.184 0.000 0.949 709 D N 2.334 122.402 120.400 -0.554 0.000 2.458 709 D HA -0.007 4.635 4.640 0.005 0.000 0.243 709 D C -1.345 174.265 176.300 -1.150 0.000 1.146 709 D CA -0.739 52.622 54.000 -1.064 0.000 0.877 709 D CB 0.409 40.228 40.800 -1.636 0.000 1.176 709 D HN 0.209 nan 8.370 nan 0.000 0.461 710 P HA -0.127 nan 4.420 nan 0.000 0.218 710 P C 1.369 178.082 177.300 -0.977 0.000 1.149 710 P CA 0.980 63.443 63.100 -1.062 0.000 0.817 710 P CB -0.143 30.618 31.700 -1.566 0.000 0.785 711 W N -0.173 120.648 121.300 -0.798 0.000 2.525 711 W HA 0.031 4.694 4.660 0.004 0.000 0.259 711 W C 1.261 177.786 176.519 0.010 0.000 1.253 711 W CA 0.422 57.629 57.345 -0.230 0.000 1.262 711 W CB -2.119 27.419 29.460 0.131 0.000 1.122 711 W HN -0.150 nan 8.180 nan 0.000 0.607 712 N N 0.398 118.937 118.700 -0.268 0.000 2.376 712 N HA -0.071 4.672 4.740 0.005 0.000 0.177 712 N C 1.687 177.166 175.510 -0.051 0.000 1.024 712 N CA 2.266 55.266 53.050 -0.084 0.000 0.893 712 N CB -0.405 37.968 38.487 -0.189 0.000 0.980 712 N HN 0.507 nan 8.380 nan 0.000 0.439 713 T N -3.539 110.941 114.554 -0.123 0.000 2.999 713 T HA 0.047 4.399 4.350 0.005 0.000 0.247 713 T C 0.741 175.414 174.700 -0.044 0.000 1.012 713 T CA -0.172 61.879 62.100 -0.082 0.000 1.048 713 T CB -0.342 68.451 68.868 -0.124 0.000 1.020 713 T HN 0.085 nan 8.240 nan 0.000 0.478 714 H N 1.938 120.914 119.070 -0.157 0.000 3.125 714 H HA 0.332 4.891 4.556 0.005 0.000 0.310 714 H C -0.450 174.797 175.328 -0.134 0.000 0.980 714 H CA -0.020 55.919 56.048 -0.181 0.000 1.422 714 H CB 0.225 29.842 29.762 -0.242 0.000 1.432 714 H HN 0.071 nan 8.280 nan 0.000 0.577 715 V N 7.494 126.990 119.914 -0.698 0.000 2.387 715 V HA -0.034 4.089 4.120 0.005 0.000 0.260 715 V C -0.073 175.646 176.094 -0.625 0.000 1.054 715 V CA -0.273 61.757 62.300 -0.450 0.000 0.967 715 V CB -0.543 31.110 31.823 -0.284 0.000 1.036 715 V HN 0.735 nan 8.190 nan 0.000 0.481 716 W N 5.427 126.630 121.300 -0.163 0.000 2.253 716 W HA 0.292 4.955 4.660 0.005 0.000 0.322 716 W C 1.422 177.936 176.519 -0.008 0.000 1.342 716 W CA -0.459 56.897 57.345 0.018 0.000 1.218 716 W CB 0.762 30.294 29.460 0.121 0.000 1.205 716 W HN 0.490 nan 8.180 nan 0.000 0.551 717 K N 2.762 123.314 120.400 0.254 0.000 2.284 717 K HA 0.345 4.668 4.320 0.005 0.000 0.198 717 K C 0.940 177.638 176.600 0.163 0.000 1.048 717 K CA 0.761 57.134 56.287 0.144 0.000 0.987 717 K CB 0.311 32.856 32.500 0.075 0.000 0.800 717 K HN 0.740 nan 8.250 nan 0.000 0.486 718 G N 0.000 108.946 108.800 0.243 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 718 G CA 0.000 45.195 45.100 0.158 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925