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 3n63_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 0.000 176.532 176.300 0.386 0.000 0.893 299 R CA 0.000 56.259 56.100 0.266 0.000 0.921 299 R CB 0.000 30.400 30.300 0.166 0.000 0.687 300 F N 0.830 120.880 119.950 0.166 0.000 3.543 300 F HA 0.348 4.709 4.527 -0.277 0.000 0.381 300 F C -1.656 174.190 175.800 0.077 0.000 1.203 300 F CA -0.465 57.617 58.000 0.137 0.000 1.397 300 F CB 1.017 40.054 39.000 0.061 0.000 1.902 300 F HN -0.181 nan 8.300 nan 0.000 0.767 301 L N 4.794 126.076 121.223 0.099 0.000 2.317 301 L HA 0.569 4.743 4.340 -0.277 0.000 0.281 301 L C -0.475 176.428 176.870 0.056 0.000 1.024 301 L CA -0.856 53.989 54.840 0.007 0.000 0.810 301 L CB 2.086 44.014 42.059 -0.218 0.000 1.240 301 L HN 0.402 nan 8.230 nan 0.000 0.427 302 K N 2.288 122.718 120.400 0.050 0.000 2.164 302 K HA 0.646 4.800 4.320 -0.277 0.000 0.258 302 K C -1.026 175.585 176.600 0.018 0.000 0.951 302 K CA -0.684 55.624 56.287 0.036 0.000 0.844 302 K CB 2.508 35.023 32.500 0.025 0.000 1.099 302 K HN 0.403 nan 8.250 nan 0.000 0.435 303 V N -0.618 119.284 119.914 -0.019 0.000 2.604 303 V HA 0.544 4.498 4.120 -0.277 0.000 0.305 303 V C -0.742 175.293 176.094 -0.098 0.000 1.043 303 V CA -0.985 61.302 62.300 -0.021 0.000 0.888 303 V CB 1.579 33.413 31.823 0.018 0.000 0.995 303 V HN 0.719 nan 8.190 nan 0.000 0.429 304 K N 3.410 123.750 120.400 -0.100 0.000 2.164 304 K HA 0.429 4.583 4.320 -0.277 0.000 0.258 304 K C -0.548 175.932 176.600 -0.199 0.000 0.951 304 K CA -0.680 55.446 56.287 -0.267 0.000 0.844 304 K CB 1.488 33.648 32.500 -0.566 0.000 1.099 304 K HN 0.922 nan 8.250 nan 0.000 0.435 305 N N 3.657 122.237 118.700 -0.199 0.000 2.422 305 N HA 0.087 4.661 4.740 -0.277 0.000 0.266 305 N C -0.380 175.058 175.510 -0.119 0.000 1.007 305 N CA -0.244 52.786 53.050 -0.032 0.000 0.941 305 N CB 0.550 39.042 38.487 0.009 0.000 1.115 305 N HN 0.662 nan 8.380 nan 0.000 0.492 306 W N 2.040 123.430 121.300 0.149 0.000 3.139 306 W HA 0.157 4.650 4.660 -0.277 0.000 0.260 306 W C 1.837 178.397 176.519 0.067 0.000 1.312 306 W CA -0.244 57.179 57.345 0.130 0.000 1.606 306 W CB 0.499 30.077 29.460 0.196 0.000 1.118 306 W HN 0.648 nan 8.180 nan 0.000 0.675 307 E N -0.354 119.960 120.200 0.191 0.000 2.216 307 E HA -0.079 4.105 4.350 -0.277 0.000 0.192 307 E C 2.156 178.765 176.600 0.016 0.000 0.973 307 E CA 1.784 58.190 56.400 0.009 0.000 0.851 307 E CB 0.041 29.706 29.700 -0.058 0.000 0.804 307 E HN 0.092 nan 8.360 nan 0.000 0.477 308 T N -3.553 111.011 114.554 0.016 0.000 2.975 308 T HA 0.206 4.390 4.350 -0.277 0.000 0.257 308 T C 0.332 175.003 174.700 -0.050 0.000 1.003 308 T CA 0.417 62.510 62.100 -0.012 0.000 0.932 308 T CB 0.287 69.151 68.868 -0.007 0.000 1.087 308 T HN -0.009 nan 8.240 nan 0.000 0.512 309 D N -0.008 120.336 120.400 -0.094 0.000 2.705 309 D HA -0.134 4.340 4.640 -0.277 0.000 0.187 309 D C 0.022 176.221 176.300 -0.168 0.000 1.015 309 D CA 0.859 54.761 54.000 -0.164 0.000 1.030 309 D CB -1.845 38.886 40.800 -0.114 0.000 1.100 309 D HN 0.486 nan 8.370 nan 0.000 0.439 310 V N 1.002 120.843 119.914 -0.123 0.000 2.644 310 V HA 0.094 4.048 4.120 -0.277 0.000 0.305 310 V C 0.953 176.951 176.094 -0.160 0.000 1.053 310 V CA 0.271 62.500 62.300 -0.119 0.000 1.186 310 V CB 1.211 32.980 31.823 -0.091 0.000 0.895 310 V HN 0.013 nan 8.190 nan 0.000 0.490 311 V N 7.032 126.857 119.914 -0.150 0.000 2.495 311 V HA 0.532 4.486 4.120 -0.277 0.000 0.298 311 V C -0.104 175.898 176.094 -0.153 0.000 1.031 311 V CA -0.509 61.697 62.300 -0.157 0.000 0.871 311 V CB 1.725 33.469 31.823 -0.131 0.000 0.988 311 V HN 0.635 nan 8.190 nan 0.000 0.432 312 L N 3.382 124.480 121.223 -0.207 0.000 2.354 312 L HA 0.655 4.829 4.340 -0.277 0.000 0.269 312 L C -0.141 176.660 176.870 -0.116 0.000 1.005 312 L CA -0.457 54.220 54.840 -0.272 0.000 0.819 312 L CB 2.632 44.252 42.059 -0.732 0.000 1.311 312 L HN 0.547 nan 8.230 nan 0.000 0.423 313 T N 0.078 114.653 114.554 0.035 0.000 2.758 313 T HA 0.190 4.374 4.350 -0.277 0.000 0.285 313 T C -0.670 174.165 174.700 0.226 0.000 0.981 313 T CA -0.456 61.722 62.100 0.129 0.000 0.965 313 T CB 1.281 70.234 68.868 0.142 0.000 0.927 313 T HN 0.418 nan 8.240 nan 0.000 0.448 314 D N 2.612 123.131 120.400 0.198 0.000 2.317 314 D HA 0.159 4.633 4.640 -0.277 0.000 0.234 314 D C 0.984 177.244 176.300 -0.066 0.000 1.112 314 D CA -0.348 53.732 54.000 0.133 0.000 0.840 314 D CB 1.445 42.367 40.800 0.204 0.000 1.078 314 D HN 0.615 nan 8.370 nan 0.000 0.486 315 T N 1.162 115.583 114.554 -0.222 0.000 3.022 315 T HA -0.032 4.152 4.350 -0.277 0.000 0.250 315 T C 1.786 176.287 174.700 -0.331 0.000 1.060 315 T CA -0.232 61.636 62.100 -0.387 0.000 1.013 315 T CB 0.130 68.704 68.868 -0.490 0.000 0.982 315 T HN 0.268 nan 8.240 nan 0.000 0.508 316 L N 2.765 123.859 121.223 -0.215 0.000 2.291 316 L HA 0.011 4.185 4.340 -0.277 0.000 0.214 316 L C 2.512 179.203 176.870 -0.298 0.000 1.120 316 L CA 1.566 56.294 54.840 -0.188 0.000 0.799 316 L CB -0.849 41.160 42.059 -0.084 0.000 0.925 316 L HN 0.552 nan 8.230 nan 0.000 0.446 317 H N -0.904 117.824 119.070 -0.570 0.000 2.489 317 H HA -0.121 4.268 4.556 -0.277 0.000 0.293 317 H C 1.767 176.801 175.328 -0.490 0.000 1.066 317 H CA 1.436 56.873 56.048 -1.018 0.000 1.305 317 H CB -0.626 28.486 29.762 -1.083 0.000 1.386 317 H HN 0.446 nan 8.280 nan 0.000 0.551 318 L N 0.279 120.920 121.223 -0.969 0.000 2.551 318 L HA -0.041 4.133 4.340 -0.277 0.000 0.228 318 L C 1.739 178.434 176.870 -0.293 0.000 1.153 318 L CA 0.738 55.226 54.840 -0.587 0.000 0.851 318 L CB -0.070 41.668 42.059 -0.536 0.000 0.959 318 L HN 0.089 nan 8.230 nan 0.000 0.451 319 K N -0.194 120.057 120.400 -0.250 0.000 2.444 319 K HA 0.048 4.201 4.320 -0.277 0.000 0.193 319 K C 0.996 177.561 176.600 -0.058 0.000 1.024 319 K CA -0.069 56.145 56.287 -0.121 0.000 1.077 319 K CB 0.129 32.577 32.500 -0.086 0.000 0.833 319 K HN 0.247 nan 8.250 nan 0.000 0.517 320 S N -1.336 114.315 115.700 -0.082 0.000 2.576 320 S HA 0.057 4.360 4.470 -0.277 0.000 0.272 320 S C 0.896 175.512 174.600 0.027 0.000 1.352 320 S CA 0.160 58.381 58.200 0.035 0.000 1.021 320 S CB 1.444 64.664 63.200 0.033 0.000 0.887 320 S HN 0.145 nan 8.310 nan 0.000 0.542 321 T N 1.193 115.782 114.554 0.058 0.000 3.451 321 T HA 0.305 4.489 4.350 -0.277 0.000 0.201 321 T C 0.525 175.249 174.700 0.039 0.000 0.965 321 T CA -0.132 61.990 62.100 0.037 0.000 1.088 321 T CB -0.933 67.954 68.868 0.032 0.000 1.251 321 T HN 0.551 nan 8.240 nan 0.000 0.325 322 L N 2.240 123.487 121.223 0.040 0.000 2.371 322 L HA 0.244 4.418 4.340 -0.277 0.000 0.234 322 L C 0.606 177.502 176.870 0.044 0.000 1.230 322 L CA 0.021 54.882 54.840 0.035 0.000 0.825 322 L CB 0.089 42.164 42.059 0.026 0.000 1.157 322 L HN 0.399 nan 8.230 nan 0.000 0.565 323 E N -0.551 119.673 120.200 0.039 0.000 2.242 323 E HA 0.163 4.346 4.350 -0.277 0.000 0.275 323 E C 0.652 177.281 176.600 0.048 0.000 1.002 323 E CA 0.119 56.545 56.400 0.043 0.000 0.841 323 E CB 1.542 31.263 29.700 0.036 0.000 1.109 323 E HN 0.686 nan 8.360 nan 0.000 0.394 324 T N -1.558 113.029 114.554 0.055 0.000 3.043 324 T HA 0.140 4.324 4.350 -0.277 0.000 0.263 324 T C 1.355 176.085 174.700 0.050 0.000 1.094 324 T CA 0.664 62.798 62.100 0.057 0.000 1.127 324 T CB 0.086 68.995 68.868 0.068 0.000 0.905 324 T HN 0.721 nan 8.240 nan 0.000 0.490 325 G N 0.475 109.302 108.800 0.046 0.000 2.258 325 G HA2 -0.262 3.532 3.960 -0.277 0.000 0.233 325 G HA3 -0.262 3.532 3.960 -0.277 0.000 0.233 325 G C 0.326 175.253 174.900 0.045 0.000 1.006 325 G CA -0.151 44.975 45.100 0.043 0.000 0.620 325 G HN 0.771 nan 8.290 nan 0.000 0.511 326 C N 1.972 121.301 119.300 0.048 0.000 2.534 326 C HA 0.808 5.101 4.460 -0.277 0.000 0.385 326 C C 1.075 176.096 174.990 0.052 0.000 1.264 326 C CA 0.461 59.509 59.018 0.049 0.000 2.342 326 C CB 0.768 28.536 27.740 0.047 0.000 2.564 326 C HN 0.968 nan 8.230 nan 0.000 0.603 327 T N -1.278 113.312 114.554 0.061 0.000 2.910 327 T HA 0.384 4.568 4.350 -0.277 0.000 0.287 327 T C 0.527 175.274 174.700 0.079 0.000 1.050 327 T CA -0.466 61.680 62.100 0.078 0.000 1.011 327 T CB 1.065 69.993 68.868 0.099 0.000 1.195 327 T HN 0.567 nan 8.240 nan 0.000 0.540 328 E N -0.365 119.888 120.200 0.088 0.000 2.219 328 E HA -0.150 4.034 4.350 -0.277 0.000 0.198 328 E C 1.669 178.233 176.600 -0.059 0.000 0.998 328 E CA 1.586 57.996 56.400 0.016 0.000 0.818 328 E CB -0.196 29.506 29.700 0.002 0.000 0.741 328 E HN 0.633 nan 8.360 nan 0.000 0.477 329 H N -1.535 117.540 119.070 0.008 0.000 2.547 329 H HA 0.299 4.689 4.556 -0.277 0.000 0.272 329 H C 0.330 175.661 175.328 0.006 0.000 0.971 329 H CA 0.404 56.456 56.048 0.006 0.000 1.245 329 H CB 0.982 30.748 29.762 0.007 0.000 1.440 329 H HN 0.113 nan 8.280 nan 0.000 0.540 330 I N 0.145 120.784 120.570 0.115 0.000 2.649 330 I HA 0.186 4.190 4.170 -0.277 0.000 0.289 330 I C -1.361 174.785 176.117 0.048 0.000 1.222 330 I CA -0.688 60.654 61.300 0.071 0.000 1.046 330 I CB 1.850 39.893 38.000 0.071 0.000 1.272 330 I HN -0.042 nan 8.210 nan 0.000 0.425 331 C N 7.870 127.189 119.300 0.033 0.000 2.285 331 C HA 0.532 4.826 4.460 -0.277 0.000 0.335 331 C C 0.902 175.913 174.990 0.035 0.000 1.267 331 C CA -0.483 58.552 59.018 0.029 0.000 1.762 331 C CB 0.338 28.086 27.740 0.013 0.000 2.365 331 C HN 0.912 nan 8.230 nan 0.000 0.527 332 M N 4.779 124.405 119.600 0.044 0.000 2.560 332 M HA 0.178 4.492 4.480 -0.277 0.000 0.297 332 M C 1.894 178.233 176.300 0.065 0.000 1.201 332 M CA 0.110 55.441 55.300 0.051 0.000 0.973 332 M CB 0.082 32.712 32.600 0.050 0.000 1.401 332 M HN 1.025 nan 8.290 nan 0.000 0.497 333 G N 1.069 109.907 108.800 0.063 0.000 2.485 333 G HA2 -0.229 3.564 3.960 -0.277 0.000 0.221 333 G HA3 -0.229 3.564 3.960 -0.277 0.000 0.221 333 G C 1.404 176.380 174.900 0.126 0.000 1.115 333 G CA 1.527 46.677 45.100 0.084 0.000 0.751 333 G HN 0.586 nan 8.290 nan 0.000 0.567 334 S N -0.427 115.340 115.700 0.112 0.000 2.557 334 S HA 0.379 4.683 4.470 -0.277 0.000 0.223 334 S C 0.613 175.302 174.600 0.149 0.000 0.969 334 S CA -0.642 57.646 58.200 0.146 0.000 0.927 334 S CB 0.206 63.469 63.200 0.105 0.000 0.806 334 S HN 0.045 nan 8.310 nan 0.000 0.489 335 I N 2.629 123.274 120.570 0.125 0.000 2.416 335 I HA 0.158 4.162 4.170 -0.277 0.000 0.288 335 I C 1.601 177.808 176.117 0.150 0.000 1.051 335 I CA -0.165 61.202 61.300 0.111 0.000 1.375 335 I CB 0.846 38.890 38.000 0.074 0.000 1.407 335 I HN 0.019 nan 8.210 nan 0.000 0.516 336 V N 7.350 127.359 119.914 0.159 0.000 2.358 336 V HA -0.140 3.814 4.120 -0.277 0.000 0.246 336 V C 0.999 177.139 176.094 0.076 0.000 1.047 336 V CA 1.443 63.864 62.300 0.202 0.000 1.035 336 V CB -0.327 31.615 31.823 0.198 0.000 0.658 336 V HN 0.549 nan 8.190 nan 0.000 0.452 337 L N 2.216 123.445 121.223 0.010 0.000 2.384 337 L HA 0.462 4.635 4.340 -0.277 0.000 0.261 337 L C -2.266 174.619 176.870 0.026 0.000 1.024 337 L CA -1.230 53.603 54.840 -0.012 0.000 0.899 337 L CB 0.771 42.764 42.059 -0.110 0.000 1.243 337 L HN 0.190 nan 8.230 nan 0.000 0.449 351 K N 0.481 120.906 120.400 0.041 0.000 2.103 351 K HA -0.143 4.011 4.320 -0.277 0.000 0.207 351 K C 1.087 177.733 176.600 0.076 0.000 1.048 351 K CA 1.918 58.238 56.287 0.056 0.000 0.930 351 K CB -0.126 32.392 32.500 0.029 0.000 0.716 351 K HN 0.517 nan 8.250 nan 0.000 0.444 352 D N 0.915 121.350 120.400 0.058 0.000 2.117 352 D HA -0.163 4.311 4.640 -0.277 0.000 0.197 352 D C 1.921 178.266 176.300 0.075 0.000 0.987 352 D CA 1.256 55.295 54.000 0.065 0.000 0.829 352 D CB -0.190 40.635 40.800 0.042 0.000 0.961 352 D HN 0.301 nan 8.370 nan 0.000 0.460 353 Q N -0.355 119.482 119.800 0.061 0.000 2.079 353 Q HA -0.044 4.129 4.340 -0.277 0.000 0.200 353 Q C 2.056 178.099 176.000 0.073 0.000 0.974 353 Q CA 0.500 56.336 55.803 0.055 0.000 0.840 353 Q CB -0.112 28.650 28.738 0.040 0.000 0.898 353 Q HN 0.182 nan 8.270 nan 0.000 0.430 354 L N 0.032 121.314 121.223 0.099 0.000 2.027 354 L HA -0.111 4.062 4.340 -0.277 0.000 0.206 354 L C 2.041 179.000 176.870 0.148 0.000 1.074 354 L CA 1.565 56.483 54.840 0.130 0.000 0.745 354 L CB -0.620 41.535 42.059 0.159 0.000 0.898 354 L HN 0.129 nan 8.230 nan 0.000 0.433 355 F N 0.988 120.943 119.950 0.009 0.000 2.126 355 F HA -0.103 4.258 4.527 -0.278 0.000 0.299 355 F C -0.575 175.221 175.800 -0.008 0.000 1.096 355 F CA 1.362 59.347 58.000 -0.026 0.000 1.255 355 F CB -1.660 37.315 39.000 -0.041 0.000 0.997 355 F HN 0.179 nan 8.300 nan 0.000 0.479 356 P HA -0.168 nan 4.420 nan 0.000 0.216 356 P C 2.169 179.382 177.300 -0.145 0.000 1.153 356 P CA 1.683 64.681 63.100 -0.169 0.000 0.848 356 P CB -0.136 31.543 31.700 -0.035 0.000 0.787 357 L N -0.911 120.280 121.223 -0.052 0.000 2.042 357 L HA -0.222 3.952 4.340 -0.277 0.000 0.210 357 L C 2.524 179.409 176.870 0.025 0.000 1.076 357 L CA 1.819 56.663 54.840 0.007 0.000 0.749 357 L CB -1.306 40.779 42.059 0.043 0.000 0.893 357 L HN -0.036 nan 8.230 nan 0.000 0.432 358 A N 0.125 122.917 122.820 -0.046 0.000 1.877 358 A HA -0.263 3.890 4.320 -0.277 0.000 0.216 358 A C 2.405 179.916 177.584 -0.122 0.000 1.186 358 A CA 2.059 54.060 52.037 -0.059 0.000 0.620 358 A CB -0.492 18.314 19.000 -0.323 0.000 0.822 358 A HN 0.351 nan 8.150 nan 0.000 0.443 359 K N -0.188 119.956 120.400 -0.427 0.000 2.032 359 K HA -0.231 3.922 4.320 -0.277 0.000 0.209 359 K C 2.111 178.650 176.600 -0.102 0.000 1.048 359 K CA 1.777 57.840 56.287 -0.373 0.000 0.927 359 K CB -0.235 31.888 32.500 -0.629 0.000 0.712 359 K HN 0.616 nan 8.250 nan 0.000 0.441 360 E N -0.268 119.898 120.200 -0.057 0.000 2.070 360 E HA -0.246 3.938 4.350 -0.277 0.000 0.197 360 E C 1.922 178.587 176.600 0.108 0.000 1.004 360 E CA 1.544 57.965 56.400 0.036 0.000 0.805 360 E CB -0.260 29.465 29.700 0.042 0.000 0.744 360 E HN 0.393 nan 8.360 nan 0.000 0.451 361 F N 1.314 121.277 119.950 0.020 0.000 2.075 361 F HA -0.161 4.200 4.527 -0.276 0.000 0.297 361 F C 2.022 177.878 175.800 0.092 0.000 1.113 361 F CA 1.470 59.513 58.000 0.073 0.000 1.218 361 F CB -0.336 38.722 39.000 0.098 0.000 0.984 361 F HN 0.000 nan 8.300 nan 0.000 0.472 362 L N -0.094 121.091 121.223 -0.063 0.000 2.093 362 L HA -0.196 3.977 4.340 -0.277 0.000 0.208 362 L C 2.138 178.997 176.870 -0.019 0.000 1.085 362 L CA 1.230 56.026 54.840 -0.073 0.000 0.755 362 L CB -0.891 41.247 42.059 0.131 0.000 0.904 362 L HN 0.091 nan 8.230 nan 0.000 0.435 363 D N 0.187 120.605 120.400 0.030 0.000 2.104 363 D HA -0.235 4.239 4.640 -0.277 0.000 0.194 363 D C 2.285 178.602 176.300 0.028 0.000 0.994 363 D CA 1.633 55.681 54.000 0.080 0.000 0.830 363 D CB -0.215 40.735 40.800 0.250 0.000 0.959 363 D HN 0.542 nan 8.370 nan 0.000 0.452 364 Q N -0.665 119.097 119.800 -0.063 0.000 2.119 364 Q HA -0.199 3.975 4.340 -0.277 0.000 0.201 364 Q C 2.183 177.989 176.000 -0.324 0.000 0.972 364 Q CA 0.955 56.689 55.803 -0.115 0.000 0.847 364 Q CB -0.750 27.967 28.738 -0.035 0.000 0.903 364 Q HN 0.341 nan 8.270 nan 0.000 0.433 365 Y N 0.975 120.828 120.300 -0.744 0.000 2.053 365 Y HA -0.324 4.060 4.550 -0.276 0.000 0.277 365 Y C 1.769 177.229 175.900 -0.733 0.000 1.159 365 Y CA 1.800 59.234 58.100 -1.109 0.000 1.125 365 Y CB -0.590 37.149 38.460 -1.202 0.000 0.969 365 Y HN 0.092 nan 8.280 nan 0.000 0.492 366 Y N -0.862 119.071 120.300 -0.612 0.000 2.293 366 Y HA -0.196 4.187 4.550 -0.277 0.000 0.291 366 Y C 3.060 178.730 175.900 -0.383 0.000 1.137 366 Y CA 1.666 59.407 58.100 -0.598 0.000 1.202 366 Y CB -0.773 37.242 38.460 -0.742 0.000 0.990 366 Y HN 0.209 nan 8.280 nan 0.000 0.537 367 S N -0.399 115.240 115.700 -0.102 0.000 2.359 367 S HA -0.233 4.071 4.470 -0.277 0.000 0.224 367 S C 2.400 176.900 174.600 -0.167 0.000 1.035 367 S CA 1.757 59.926 58.200 -0.051 0.000 1.018 367 S CB -0.699 62.456 63.200 -0.075 0.000 0.876 367 S HN 0.619 nan 8.310 nan 0.000 0.448 368 S N 1.900 117.437 115.700 -0.272 0.000 2.399 368 S HA -0.087 4.217 4.470 -0.277 0.000 0.231 368 S C 1.601 176.050 174.600 -0.252 0.000 1.022 368 S CA 1.189 59.258 58.200 -0.219 0.000 0.983 368 S CB -0.996 62.087 63.200 -0.195 0.000 0.803 368 S HN 0.819 nan 8.310 nan 0.000 0.480 369 I N -2.282 118.033 120.570 -0.426 0.000 3.858 369 I HA 0.423 4.427 4.170 -0.277 0.000 0.325 369 I C -0.103 175.895 176.117 -0.197 0.000 1.403 369 I CA -0.677 60.416 61.300 -0.344 0.000 1.169 369 I CB -0.559 37.122 38.000 -0.533 0.000 1.077 369 I HN -0.006 nan 8.210 nan 0.000 0.403 370 K N 1.727 122.046 120.400 -0.135 0.000 3.096 370 K HA -0.188 3.966 4.320 -0.277 0.000 0.266 370 K C 0.372 176.967 176.600 -0.009 0.000 1.043 370 K CA 0.609 56.864 56.287 -0.054 0.000 0.758 370 K CB -1.386 31.088 32.500 -0.043 0.000 1.260 370 K HN 0.624 nan 8.250 nan 0.000 0.481 371 R N 0.071 120.581 120.500 0.018 0.000 2.592 371 R HA 0.145 4.319 4.340 -0.277 0.000 0.439 371 R C -0.348 176.037 176.300 0.142 0.000 0.995 371 R CA -0.420 55.737 56.100 0.095 0.000 1.141 371 R CB 0.374 30.762 30.300 0.146 0.000 1.495 371 R HN 0.149 nan 8.270 nan 0.000 0.579 372 F N 0.859 120.796 119.950 -0.022 0.000 2.538 372 F HA 0.203 4.563 4.527 -0.277 0.000 0.371 372 F C 1.416 177.294 175.800 0.129 0.000 1.087 372 F CA 1.763 59.755 58.000 -0.013 0.000 1.250 372 F CB 0.881 39.848 39.000 -0.054 0.000 1.110 372 F HN 0.402 nan 8.300 nan 0.000 0.570 373 G N 3.296 112.029 108.800 -0.112 0.000 2.155 373 G HA2 -0.288 3.506 3.960 -0.277 0.000 0.257 373 G HA3 -0.288 3.506 3.960 -0.277 0.000 0.257 373 G C 0.159 175.015 174.900 -0.074 0.000 0.983 373 G CA 0.365 45.379 45.100 -0.143 0.000 0.676 373 G HN 1.132 nan 8.290 nan 0.000 0.528 374 S N -0.964 114.717 115.700 -0.031 0.000 2.632 374 S HA 0.634 4.938 4.470 -0.277 0.000 0.267 374 S C 1.336 175.874 174.600 -0.103 0.000 1.276 374 S CA 0.441 58.620 58.200 -0.035 0.000 0.998 374 S CB 2.006 65.218 63.200 0.020 0.000 0.953 374 S HN 0.393 nan 8.310 nan 0.000 0.547 375 K N 1.549 121.903 120.400 -0.076 0.000 2.015 375 K HA -0.202 3.952 4.320 -0.277 0.000 0.220 375 K C 2.328 178.853 176.600 -0.125 0.000 1.055 375 K CA 2.114 58.345 56.287 -0.092 0.000 0.951 375 K CB -1.226 31.244 32.500 -0.050 0.000 0.725 375 K HN 0.813 nan 8.250 nan 0.000 0.449 376 A N 0.152 122.927 122.820 -0.076 0.000 1.917 376 A HA -0.291 3.863 4.320 -0.277 0.000 0.219 376 A C 2.211 179.597 177.584 -0.331 0.000 1.182 376 A CA 2.170 54.171 52.037 -0.060 0.000 0.633 376 A CB -1.115 17.951 19.000 0.110 0.000 0.819 376 A HN 0.702 nan 8.150 nan 0.000 0.448 377 H N -1.293 117.311 119.070 -0.777 0.000 2.267 377 H HA -0.170 4.220 4.556 -0.277 0.000 0.297 377 H C 2.105 177.043 175.328 -0.650 0.000 1.080 377 H CA 1.739 57.007 56.048 -1.300 0.000 1.278 377 H CB -0.116 29.073 29.762 -0.956 0.000 1.365 377 H HN 0.340 nan 8.280 nan 0.000 0.489 378 M N 1.038 120.321 119.600 -0.528 0.000 2.082 378 M HA -0.177 4.137 4.480 -0.277 0.000 0.258 378 M C 1.794 177.938 176.300 -0.260 0.000 1.069 378 M CA 1.345 56.384 55.300 -0.435 0.000 1.102 378 M CB -0.976 31.443 32.600 -0.302 0.000 1.336 378 M HN 0.367 nan 8.290 nan 0.000 0.404 379 D N -0.515 119.771 120.400 -0.190 0.000 2.144 379 D HA -0.149 4.325 4.640 -0.277 0.000 0.200 379 D C 2.082 178.339 176.300 -0.071 0.000 0.978 379 D CA 1.117 55.054 54.000 -0.105 0.000 0.833 379 D CB -0.350 40.410 40.800 -0.067 0.000 0.961 379 D HN 0.303 nan 8.370 nan 0.000 0.470 380 R N 0.387 120.838 120.500 -0.083 0.000 2.092 380 R HA -0.069 4.104 4.340 -0.277 0.000 0.231 380 R C 2.026 178.330 176.300 0.007 0.000 1.119 380 R CA 0.772 56.876 56.100 0.006 0.000 0.970 380 R CB -0.670 29.684 30.300 0.090 0.000 0.864 380 R HN 0.046 nan 8.270 nan 0.000 0.440 381 L N 1.031 122.223 121.223 -0.052 0.000 2.046 381 L HA -0.082 4.092 4.340 -0.277 0.000 0.208 381 L C 2.270 179.179 176.870 0.065 0.000 1.077 381 L CA 2.167 57.017 54.840 0.017 0.000 0.747 381 L CB -0.772 41.230 42.059 -0.096 0.000 0.896 381 L HN 0.349 nan 8.230 nan 0.000 0.432 382 E N -0.188 119.995 120.200 -0.029 0.000 2.058 382 E HA -0.290 3.893 4.350 -0.277 0.000 0.194 382 E C 2.163 178.731 176.600 -0.054 0.000 0.997 382 E CA 1.827 58.191 56.400 -0.059 0.000 0.801 382 E CB -0.247 29.409 29.700 -0.073 0.000 0.746 382 E HN 0.530 nan 8.360 nan 0.000 0.450 383 E N -0.589 119.597 120.200 -0.023 0.000 2.085 383 E HA -0.188 3.996 4.350 -0.277 0.000 0.194 383 E C 2.018 178.619 176.600 0.002 0.000 0.994 383 E CA 1.623 58.021 56.400 -0.003 0.000 0.801 383 E CB -0.008 29.707 29.700 0.026 0.000 0.743 383 E HN 0.232 nan 8.360 nan 0.000 0.453 384 V N 1.230 121.149 119.914 0.009 0.000 2.323 384 V HA -0.226 3.727 4.120 -0.277 0.000 0.244 384 V C 2.250 178.312 176.094 -0.053 0.000 1.041 384 V CA 1.902 64.184 62.300 -0.029 0.000 1.025 384 V CB -0.799 30.936 31.823 -0.146 0.000 0.656 384 V HN 0.354 nan 8.190 nan 0.000 0.451 385 N N 0.450 119.089 118.700 -0.102 0.000 2.060 385 N HA -0.239 4.335 4.740 -0.277 0.000 0.195 385 N C 1.802 177.136 175.510 -0.294 0.000 1.028 385 N CA 1.865 54.605 53.050 -0.517 0.000 0.861 385 N CB -0.209 37.824 38.487 -0.757 0.000 1.029 385 N HN 0.411 nan 8.380 nan 0.000 0.428 386 K N 0.034 120.334 120.400 -0.168 0.000 2.057 386 K HA -0.145 4.008 4.320 -0.277 0.000 0.207 386 K C 1.959 178.524 176.600 -0.058 0.000 1.049 386 K CA 1.335 57.558 56.287 -0.105 0.000 0.931 386 K CB -0.128 32.332 32.500 -0.067 0.000 0.714 386 K HN 0.353 nan 8.250 nan 0.000 0.440 387 E N 0.712 120.900 120.200 -0.020 0.000 2.107 387 E HA -0.139 4.045 4.350 -0.277 0.000 0.191 387 E C 1.894 178.520 176.600 0.044 0.000 0.982 387 E CA 0.725 57.145 56.400 0.034 0.000 0.809 387 E CB 0.080 29.836 29.700 0.093 0.000 0.756 387 E HN 0.233 nan 8.360 nan 0.000 0.459 388 I N 1.301 121.890 120.570 0.032 0.000 2.179 388 I HA -0.243 3.761 4.170 -0.277 0.000 0.242 388 I C 2.393 178.508 176.117 -0.003 0.000 1.088 388 I CA 0.937 62.265 61.300 0.047 0.000 1.357 388 I CB -0.247 37.786 38.000 0.056 0.000 1.051 388 I HN 0.107 nan 8.210 nan 0.000 0.409 389 E N 0.474 120.640 120.200 -0.057 0.000 2.085 389 E HA -0.197 3.987 4.350 -0.277 0.000 0.194 389 E C 2.368 178.950 176.600 -0.030 0.000 0.994 389 E CA 1.558 57.922 56.400 -0.060 0.000 0.801 389 E CB -0.193 29.450 29.700 -0.095 0.000 0.743 389 E HN 0.373 nan 8.360 nan 0.000 0.453 390 S N -0.327 115.361 115.700 -0.020 0.000 2.404 390 S HA -0.055 4.249 4.470 -0.277 0.000 0.223 390 S C 2.041 176.642 174.600 0.003 0.000 1.040 390 S CA 1.444 59.638 58.200 -0.009 0.000 0.957 390 S CB 0.123 63.318 63.200 -0.007 0.000 0.826 390 S HN 0.475 nan 8.310 nan 0.000 0.491 391 T N -1.040 113.523 114.554 0.015 0.000 3.022 391 T HA 0.190 4.374 4.350 -0.277 0.000 0.250 391 T C 1.136 175.848 174.700 0.020 0.000 1.060 391 T CA 1.051 63.163 62.100 0.020 0.000 1.013 391 T CB 0.081 68.969 68.868 0.033 0.000 0.982 391 T HN 0.543 nan 8.240 nan 0.000 0.508 392 S N -0.881 114.835 115.700 0.026 0.000 2.929 392 S HA -0.217 4.087 4.470 -0.277 0.000 0.271 392 S C 0.291 174.925 174.600 0.056 0.000 1.295 392 S CA 1.575 59.794 58.200 0.032 0.000 1.277 392 S CB -2.578 60.631 63.200 0.014 0.000 1.557 392 S HN 1.034 nan 8.310 nan 0.000 0.666 393 T N -0.168 114.431 114.554 0.075 0.000 2.654 393 T HA 0.734 4.918 4.350 -0.277 0.000 0.289 393 T C -1.507 173.325 174.700 0.221 0.000 1.062 393 T CA -0.048 62.118 62.100 0.110 0.000 1.041 393 T CB 1.465 70.332 68.868 -0.002 0.000 1.417 393 T HN 1.370 nan 8.240 nan 0.000 0.510 394 Y N -0.590 119.717 120.300 0.012 0.000 2.638 394 Y HA 0.791 5.176 4.550 -0.275 0.000 0.335 394 Y C -1.430 174.487 175.900 0.028 0.000 1.155 394 Y CA -1.240 56.879 58.100 0.031 0.000 1.046 394 Y CB 1.075 39.574 38.460 0.065 0.000 1.303 394 Y HN 0.341 nan 8.280 nan 0.000 0.460 395 Q N 2.518 122.346 119.800 0.046 0.000 2.312 395 Q HA 0.469 4.643 4.340 -0.277 0.000 0.263 395 Q C -0.899 175.138 176.000 0.062 0.000 0.995 395 Q CA -0.814 54.968 55.803 -0.036 0.000 0.853 395 Q CB 2.827 31.582 28.738 0.028 0.000 1.300 395 Q HN 0.811 nan 8.270 nan 0.000 0.448 396 L N 2.327 123.549 121.223 -0.003 0.000 2.397 396 L HA 0.180 4.354 4.340 -0.277 0.000 0.271 396 L C 0.807 177.715 176.870 0.063 0.000 1.148 396 L CA -0.446 54.444 54.840 0.084 0.000 0.825 396 L CB 0.289 42.372 42.059 0.040 0.000 1.117 396 L HN 0.210 nan 8.230 nan 0.000 0.456 397 K N 1.824 122.263 120.400 0.066 0.000 2.380 397 K HA -0.013 4.141 4.320 -0.277 0.000 0.267 397 K C 0.532 177.125 176.600 -0.012 0.000 0.990 397 K CA -0.193 56.107 56.287 0.023 0.000 0.946 397 K CB 0.533 33.036 32.500 0.006 0.000 0.937 397 K HN 0.462 nan 8.250 nan 0.000 0.491 398 D N 0.822 121.215 120.400 -0.012 0.000 2.133 398 D HA -0.167 4.307 4.640 -0.277 0.000 0.195 398 D C 1.723 178.008 176.300 -0.024 0.000 0.997 398 D CA 2.149 56.134 54.000 -0.025 0.000 0.840 398 D CB -0.306 40.486 40.800 -0.014 0.000 0.947 398 D HN 0.750 nan 8.370 nan 0.000 0.452 399 T N -1.085 113.455 114.554 -0.023 0.000 2.788 399 T HA -0.143 4.041 4.350 -0.277 0.000 0.268 399 T C 1.808 176.463 174.700 -0.076 0.000 1.044 399 T CA 1.193 63.291 62.100 -0.004 0.000 1.139 399 T CB -0.369 68.521 68.868 0.037 0.000 0.867 399 T HN 0.206 nan 8.240 nan 0.000 0.454 400 E N 0.764 120.830 120.200 -0.225 0.000 2.106 400 E HA 0.024 4.208 4.350 -0.277 0.000 0.192 400 E C 2.078 178.754 176.600 0.127 0.000 0.984 400 E CA 0.854 57.153 56.400 -0.168 0.000 0.806 400 E CB -0.284 29.380 29.700 -0.060 0.000 0.750 400 E HN 0.330 nan 8.360 nan 0.000 0.458 401 L N 0.896 122.125 121.223 0.009 0.000 2.017 401 L HA -0.156 4.018 4.340 -0.277 0.000 0.208 401 L C 2.054 178.907 176.870 -0.028 0.000 1.073 401 L CA 1.537 56.333 54.840 -0.073 0.000 0.745 401 L CB -0.135 41.838 42.059 -0.144 0.000 0.894 401 L HN 0.100 nan 8.230 nan 0.000 0.432 402 I N -1.832 118.753 120.570 0.025 0.000 2.252 402 I HA -0.320 3.684 4.170 -0.277 0.000 0.245 402 I C 2.322 178.547 176.117 0.179 0.000 1.102 402 I CA 1.517 62.850 61.300 0.054 0.000 1.385 402 I CB -0.414 37.613 38.000 0.045 0.000 1.064 402 I HN 0.346 nan 8.210 nan 0.000 0.414 403 Y N 1.530 121.922 120.300 0.153 0.000 2.145 403 Y HA -0.170 4.214 4.550 -0.277 0.000 0.286 403 Y C 2.409 178.504 175.900 0.325 0.000 1.145 403 Y CA 1.672 59.946 58.100 0.290 0.000 1.148 403 Y CB -0.735 37.904 38.460 0.298 0.000 0.981 403 Y HN 0.081 nan 8.280 nan 0.000 0.507 404 G N 0.041 109.072 108.800 0.384 0.000 2.446 404 G HA2 -0.310 3.484 3.960 -0.277 0.000 0.217 404 G HA3 -0.310 3.484 3.960 -0.277 0.000 0.217 404 G C 1.818 176.695 174.900 -0.039 0.000 1.168 404 G CA 1.143 46.350 45.100 0.178 0.000 0.771 404 G HN 0.617 nan 8.290 nan 0.000 0.551 405 A N 0.700 123.481 122.820 -0.064 0.000 1.908 405 A HA -0.034 4.120 4.320 -0.277 0.000 0.218 405 A C 2.313 179.923 177.584 0.042 0.000 1.181 405 A CA 2.051 54.038 52.037 -0.084 0.000 0.627 405 A CB -0.383 18.570 19.000 -0.078 0.000 0.818 405 A HN 0.385 nan 8.150 nan 0.000 0.445 406 K N -1.558 118.913 120.400 0.119 0.000 2.097 406 K HA -0.151 4.003 4.320 -0.277 0.000 0.205 406 K C 1.931 178.586 176.600 0.091 0.000 1.050 406 K CA 1.650 58.078 56.287 0.235 0.000 0.938 406 K CB -0.264 32.412 32.500 0.294 0.000 0.718 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.222 118.757 119.070 -0.152 0.000 2.462 407 H HA 0.057 4.446 4.556 -0.278 0.000 0.292 407 H C 1.830 177.017 175.328 -0.235 0.000 1.049 407 H CA 1.103 56.953 56.048 -0.329 0.000 1.334 407 H CB 0.006 29.457 29.762 -0.519 0.000 1.404 407 H HN 0.233 nan 8.280 nan 0.000 0.544 408 A N 0.271 123.003 122.820 -0.146 0.000 1.933 408 A HA -0.199 3.955 4.320 -0.277 0.000 0.218 408 A C 2.006 179.562 177.584 -0.046 0.000 1.175 408 A CA 1.437 53.278 52.037 -0.327 0.000 0.628 408 A CB -0.826 17.640 19.000 -0.890 0.000 0.814 408 A HN 0.601 nan 8.150 nan 0.000 0.444 409 W N 0.744 122.007 121.300 -0.061 0.000 2.407 409 W HA -0.045 4.451 4.660 -0.273 0.000 0.305 409 W C 2.290 178.753 176.519 -0.092 0.000 1.196 409 W CA 1.233 58.596 57.345 0.030 0.000 1.311 409 W CB -0.739 28.741 29.460 0.033 0.000 1.135 409 W HN 0.332 nan 8.180 nan 0.000 0.514 410 R N 0.268 120.656 120.500 -0.186 0.000 2.119 410 R HA -0.222 3.952 4.340 -0.277 0.000 0.246 410 R C 1.448 177.549 176.300 -0.332 0.000 1.146 410 R CA 1.946 57.695 56.100 -0.585 0.000 0.962 410 R CB -0.542 29.025 30.300 -1.221 0.000 0.863 410 R HN 0.137 nan 8.270 nan 0.000 0.442 411 N N -0.079 118.498 118.700 -0.205 0.000 2.398 411 N HA 0.032 4.606 4.740 -0.277 0.000 0.188 411 N C -0.459 175.004 175.510 -0.079 0.000 1.122 411 N CA 0.496 53.457 53.050 -0.148 0.000 0.866 411 N CB 0.603 39.015 38.487 -0.124 0.000 0.970 411 N HN 0.145 nan 8.380 nan 0.000 0.462 412 A N 1.113 123.941 122.820 0.012 0.000 2.545 412 A HA 0.165 4.319 4.320 -0.277 0.000 0.297 412 A C 1.438 179.020 177.584 -0.004 0.000 1.340 412 A CA -0.171 51.890 52.037 0.040 0.000 1.016 412 A CB -0.153 18.938 19.000 0.151 0.000 1.122 412 A HN 0.278 nan 8.150 nan 0.000 0.537 413 S N 2.812 118.468 115.700 -0.073 0.000 2.453 413 S HA -0.115 4.188 4.470 -0.277 0.000 0.231 413 S C 1.499 176.066 174.600 -0.056 0.000 1.005 413 S CA 0.794 58.950 58.200 -0.074 0.000 0.949 413 S CB -0.185 62.936 63.200 -0.132 0.000 0.774 413 S HN 0.756 nan 8.310 nan 0.000 0.510 414 R N -0.248 120.188 120.500 -0.107 0.000 2.313 414 R HA 0.233 4.407 4.340 -0.277 0.000 0.199 414 R C 0.208 176.515 176.300 0.012 0.000 0.958 414 R CA 0.098 56.149 56.100 -0.082 0.000 1.047 414 R CB -0.313 29.766 30.300 -0.369 0.000 0.955 414 R HN 0.422 nan 8.270 nan 0.000 0.481 415 C N 0.527 119.830 119.300 0.005 0.000 2.265 415 C HA 0.220 4.514 4.460 -0.277 0.000 0.332 415 C C 1.917 176.879 174.990 -0.046 0.000 1.248 415 C CA -0.712 58.335 59.018 0.048 0.000 1.727 415 C CB 0.617 28.461 27.740 0.175 0.000 2.348 415 C HN 0.269 nan 8.230 nan 0.000 0.519 416 V N 5.906 125.745 119.914 -0.126 0.000 3.217 416 V HA 0.163 4.116 4.120 -0.277 0.000 0.264 416 V C 1.808 177.938 176.094 0.059 0.000 1.135 416 V CA 2.276 64.403 62.300 -0.287 0.000 1.142 416 V CB -0.173 31.517 31.823 -0.221 0.000 0.754 416 V HN 1.072 nan 8.190 nan 0.000 0.484 417 G N -0.768 108.103 108.800 0.119 0.000 3.448 417 G HA2 0.061 3.855 3.960 -0.277 0.000 0.261 417 G HA3 0.061 3.855 3.960 -0.277 0.000 0.261 417 G C 1.230 176.181 174.900 0.084 0.000 1.173 417 G CA -0.342 44.842 45.100 0.139 0.000 0.835 417 G HN 0.434 nan 8.290 nan 0.000 0.534 418 R N -0.215 120.278 120.500 -0.011 0.000 2.307 418 R HA 0.179 4.352 4.340 -0.277 0.000 0.199 418 R C 2.037 177.836 176.300 -0.834 0.000 1.000 418 R CA -0.016 55.803 56.100 -0.469 0.000 1.023 418 R CB -0.123 30.013 30.300 -0.274 0.000 0.908 418 R HN 0.453 nan 8.270 nan 0.000 0.473 419 I N 1.085 121.262 120.570 -0.656 0.000 2.530 419 I HA -0.283 3.721 4.170 -0.277 0.000 0.257 419 I C 1.309 177.209 176.117 -0.362 0.000 1.179 419 I CA 1.394 62.380 61.300 -0.525 0.000 1.440 419 I CB 0.174 38.111 38.000 -0.105 0.000 1.087 419 I HN 0.201 nan 8.210 nan 0.000 0.440 420 Q N 0.501 120.053 119.800 -0.414 0.000 2.403 420 Q HA -0.097 4.077 4.340 -0.277 0.000 0.203 420 Q C 1.635 177.152 176.000 -0.805 0.000 0.932 420 Q CA 0.492 56.056 55.803 -0.398 0.000 0.945 420 Q CB -0.203 28.489 28.738 -0.077 0.000 1.045 420 Q HN 0.803 nan 8.270 nan 0.000 0.511 421 W N 1.176 121.773 121.300 -1.172 0.000 2.325 421 W HA -0.219 4.274 4.660 -0.278 0.000 0.299 421 W C 1.354 177.553 176.519 -0.533 0.000 1.215 421 W CA 1.567 58.090 57.345 -1.371 0.000 1.244 421 W CB -1.300 27.520 29.460 -1.067 0.000 1.140 421 W HN 0.161 nan 8.180 nan 0.000 0.523 422 S N 0.654 115.508 115.700 -1.410 0.000 2.561 422 S HA 0.012 4.315 4.470 -0.277 0.000 0.225 422 S C 1.400 175.718 174.600 -0.470 0.000 0.977 422 S CA 0.612 58.111 58.200 -1.169 0.000 0.926 422 S CB -0.407 61.830 63.200 -1.604 0.000 0.769 422 S HN 0.353 nan 8.310 nan 0.000 0.533 423 K N 0.642 120.859 120.400 -0.306 0.000 2.417 423 K HA 0.301 4.455 4.320 -0.277 0.000 0.196 423 K C -0.067 176.571 176.600 0.063 0.000 1.023 423 K CA -0.370 55.864 56.287 -0.088 0.000 1.122 423 K CB -0.089 32.392 32.500 -0.031 0.000 0.850 423 K HN 0.289 nan 8.250 nan 0.000 0.521 424 L N 2.120 123.432 121.223 0.148 0.000 2.540 424 L HA -0.074 4.100 4.340 -0.277 0.000 0.276 424 L C -0.029 176.842 176.870 0.002 0.000 1.212 424 L CA 0.584 55.538 54.840 0.189 0.000 0.893 424 L CB 0.365 42.608 42.059 0.307 0.000 1.138 424 L HN 0.044 nan 8.230 nan 0.000 0.491 425 Q N 3.779 123.529 119.800 -0.083 0.000 2.331 425 Q HA 0.443 4.617 4.340 -0.277 0.000 0.257 425 Q C -1.429 174.237 176.000 -0.557 0.000 0.957 425 Q CA -0.309 55.291 55.803 -0.338 0.000 0.923 425 Q CB 1.121 29.629 28.738 -0.383 0.000 1.212 425 Q HN 0.512 nan 8.270 nan 0.000 0.443 426 V N 5.839 125.439 119.914 -0.523 0.000 2.394 426 V HA 0.436 4.390 4.120 -0.277 0.000 0.282 426 V C -0.676 175.054 176.094 -0.608 0.000 1.031 426 V CA -0.510 61.527 62.300 -0.439 0.000 0.881 426 V CB 0.494 32.179 31.823 -0.229 0.000 0.982 426 V HN 0.639 nan 8.190 nan 0.000 0.451 427 F N 2.647 122.474 119.950 -0.205 0.000 2.388 427 F HA 0.384 4.749 4.527 -0.270 0.000 0.358 427 F C 0.375 176.007 175.800 -0.279 0.000 1.122 427 F CA -1.129 56.745 58.000 -0.210 0.000 1.056 427 F CB 1.141 40.032 39.000 -0.183 0.000 1.155 427 F HN 0.427 nan 8.300 nan 0.000 0.461 428 D N 3.163 123.520 120.400 -0.071 0.000 2.365 428 D HA 0.384 4.858 4.640 -0.277 0.000 0.237 428 D C 0.126 176.249 176.300 -0.295 0.000 1.190 428 D CA 0.053 53.939 54.000 -0.189 0.000 0.867 428 D CB 1.208 41.941 40.800 -0.110 0.000 1.050 428 D HN 0.610 nan 8.370 nan 0.000 0.491 429 A N 4.614 127.082 122.820 -0.587 0.000 2.630 429 A HA 0.165 4.319 4.320 -0.277 0.000 0.290 429 A C 1.608 178.897 177.584 -0.491 0.000 1.267 429 A CA -0.394 51.058 52.037 -0.974 0.000 0.950 429 A CB -0.015 17.916 19.000 -1.781 0.000 1.144 429 A HN 0.554 nan 8.150 nan 0.000 0.527 430 R N 0.537 120.876 120.500 -0.268 0.000 2.285 430 R HA -0.090 4.084 4.340 -0.277 0.000 0.213 430 R C 0.750 177.009 176.300 -0.069 0.000 1.068 430 R CA 1.243 57.256 56.100 -0.145 0.000 1.004 430 R CB 0.013 30.272 30.300 -0.068 0.000 0.873 430 R HN 0.669 nan 8.270 nan 0.000 0.467 431 D N -0.566 119.827 120.400 -0.012 0.000 2.340 431 D HA -0.066 4.408 4.640 -0.277 0.000 0.220 431 D C 0.347 176.738 176.300 0.153 0.000 1.039 431 D CA -0.201 53.846 54.000 0.078 0.000 0.866 431 D CB -0.516 40.351 40.800 0.111 0.000 0.913 431 D HN 0.004 nan 8.370 nan 0.000 0.523 432 C N 1.419 120.812 119.300 0.155 0.000 2.644 432 C HA 0.422 4.716 4.460 -0.277 0.000 0.417 432 C C 1.889 177.069 174.990 0.316 0.000 1.304 432 C CA 0.745 59.949 59.018 0.309 0.000 2.035 432 C CB -0.061 27.927 27.740 0.413 0.000 2.673 432 C HN 0.562 nan 8.230 nan 0.000 0.602 433 T N 0.614 115.387 114.554 0.364 0.000 2.954 433 T HA 0.255 4.439 4.350 -0.277 0.000 0.252 433 T C 0.420 175.318 174.700 0.330 0.000 0.983 433 T CA 0.634 62.969 62.100 0.392 0.000 0.941 433 T CB -0.128 68.890 68.868 0.249 0.000 1.141 433 T HN 0.867 nan 8.240 nan 0.000 0.500 434 T N -1.699 113.027 114.554 0.286 0.000 2.864 434 T HA 0.823 5.007 4.350 -0.277 0.000 0.289 434 T C 1.380 176.190 174.700 0.184 0.000 1.082 434 T CA -0.258 61.960 62.100 0.196 0.000 1.009 434 T CB 1.475 70.465 68.868 0.203 0.000 1.234 434 T HN 0.072 nan 8.240 nan 0.000 0.526 435 A N -0.221 122.690 122.820 0.152 0.000 1.929 435 A HA 0.034 4.187 4.320 -0.277 0.000 0.216 435 A C 1.995 179.542 177.584 -0.061 0.000 1.176 435 A CA 1.507 53.600 52.037 0.094 0.000 0.628 435 A CB -1.432 17.701 19.000 0.223 0.000 0.816 435 A HN 1.003 nan 8.150 nan 0.000 0.444 436 H N -0.431 118.703 119.070 0.107 0.000 2.352 436 H HA -0.065 5.403 4.556 1.519 0.000 0.299 436 H C 2.385 177.710 175.328 -0.005 0.000 1.097 436 H CA 1.799 57.847 56.048 -0.001 0.000 1.311 436 H CB -0.333 29.542 29.762 0.189 0.000 1.377 436 H HN 0.481 nan 8.280 nan 0.000 0.504 437 G N 0.252 109.176 108.800 0.206 0.000 2.491 437 G HA2 -0.325 3.469 3.960 -0.277 0.000 0.218 437 G HA3 -0.325 3.469 3.960 -0.277 0.000 0.218 437 G C 1.653 176.710 174.900 0.262 0.000 1.180 437 G CA 1.281 46.506 45.100 0.209 0.000 0.774 437 G HN 0.298 nan 8.290 nan 0.000 0.562 438 M N -0.496 119.220 119.600 0.193 0.000 2.089 438 M HA -0.073 4.241 4.480 -0.277 0.000 0.257 438 M C 2.347 178.697 176.300 0.083 0.000 1.071 438 M CA 1.665 57.013 55.300 0.079 0.000 1.096 438 M CB -0.493 31.944 32.600 -0.272 0.000 1.330 438 M HN 0.334 nan 8.290 nan 0.000 0.403 439 F N 1.102 120.849 119.950 -0.339 0.000 2.102 439 F HA -0.291 4.136 4.527 -0.167 0.000 0.298 439 F C 2.175 177.875 175.800 -0.167 0.000 1.105 439 F CA 1.866 59.606 58.000 -0.434 0.000 1.239 439 F CB -0.227 38.147 39.000 -1.042 0.000 0.991 439 F HN 0.179 nan 8.300 nan 0.000 0.474 440 N N -0.248 118.287 118.700 -0.274 0.000 2.069 440 N HA -0.270 4.304 4.740 -0.277 0.000 0.191 440 N C 1.775 177.137 175.510 -0.247 0.000 1.031 440 N CA 2.098 54.947 53.050 -0.334 0.000 0.852 440 N CB -0.799 37.558 38.487 -0.217 0.000 1.018 440 N HN 0.490 nan 8.380 nan 0.000 0.423 441 Y N 0.106 120.370 120.300 -0.059 0.000 2.224 441 Y HA -0.062 4.319 4.550 -0.283 0.000 0.289 441 Y C 2.137 178.018 175.900 -0.032 0.000 1.146 441 Y CA 1.018 59.107 58.100 -0.019 0.000 1.182 441 Y CB -0.047 38.508 38.460 0.158 0.000 0.983 441 Y HN 0.117 nan 8.280 nan 0.000 0.524 442 I N -1.574 119.090 120.570 0.156 0.000 2.286 442 I HA -0.321 3.682 4.170 -0.277 0.000 0.245 442 I C 2.264 178.352 176.117 -0.048 0.000 1.104 442 I CA 0.767 62.109 61.300 0.071 0.000 1.397 442 I CB -0.420 37.622 38.000 0.071 0.000 1.072 442 I HN 0.277 nan 8.210 nan 0.000 0.417 443 C N 0.737 119.899 119.300 -0.230 0.000 2.413 443 C HA -0.147 4.146 4.460 -0.277 0.000 0.276 443 C C 2.617 177.527 174.990 -0.133 0.000 1.248 443 C CA 0.824 59.696 59.018 -0.245 0.000 1.742 443 C CB -1.451 26.015 27.740 -0.457 0.000 2.017 443 C HN 0.547 nan 8.230 nan 0.000 0.481 444 N N -0.029 118.575 118.700 -0.160 0.000 2.120 444 N HA -0.144 4.429 4.740 -0.277 0.000 0.188 444 N C 1.437 176.868 175.510 -0.131 0.000 1.024 444 N CA 1.550 54.497 53.050 -0.172 0.000 0.852 444 N CB -0.823 37.496 38.487 -0.280 0.000 1.003 444 N HN 0.771 nan 8.380 nan 0.000 0.424 445 H N 0.424 119.372 119.070 -0.204 0.000 2.293 445 H HA -0.029 4.361 4.556 -0.277 0.000 0.300 445 H C 1.904 177.275 175.328 0.073 0.000 1.082 445 H CA 1.821 57.824 56.048 -0.075 0.000 1.308 445 H CB -0.015 29.753 29.762 0.009 0.000 1.375 445 H HN -0.104 nan 8.280 nan 0.000 0.495 446 V N 1.016 121.104 119.914 0.291 0.000 2.324 446 V HA -0.298 3.655 4.120 -0.277 0.000 0.250 446 V C 2.511 178.694 176.094 0.149 0.000 1.060 446 V CA 2.373 64.793 62.300 0.199 0.000 1.042 446 V CB -0.567 31.295 31.823 0.066 0.000 0.650 446 V HN 0.449 nan 8.190 nan 0.000 0.450 447 K N -1.122 119.334 120.400 0.094 0.000 2.062 447 K HA -0.207 3.947 4.320 -0.277 0.000 0.205 447 K C 2.269 178.921 176.600 0.088 0.000 1.051 447 K CA 1.634 57.958 56.287 0.063 0.000 0.941 447 K CB -0.323 32.191 32.500 0.023 0.000 0.719 447 K HN 0.518 nan 8.250 nan 0.000 0.440 448 Y N 0.895 121.204 120.300 0.016 0.000 2.114 448 Y HA -0.242 4.141 4.550 -0.279 0.000 0.284 448 Y C 2.012 177.968 175.900 0.094 0.000 1.143 448 Y CA 1.956 60.090 58.100 0.056 0.000 1.135 448 Y CB -0.444 38.067 38.460 0.084 0.000 0.980 448 Y HN 0.159 nan 8.280 nan 0.000 0.499 449 A N -0.642 122.316 122.820 0.230 0.000 1.902 449 A HA -0.168 3.985 4.320 -0.277 0.000 0.217 449 A C 2.210 179.843 177.584 0.082 0.000 1.181 449 A CA 2.262 54.401 52.037 0.169 0.000 0.623 449 A CB -1.355 17.817 19.000 0.286 0.000 0.818 449 A HN 0.531 nan 8.150 nan 0.000 0.443 450 T N -0.254 114.354 114.554 0.089 0.000 2.674 450 T HA -0.142 4.042 4.350 -0.277 0.000 0.265 450 T C 1.163 175.867 174.700 0.007 0.000 1.039 450 T CA 1.547 63.688 62.100 0.069 0.000 1.150 450 T CB -0.417 68.493 68.868 0.069 0.000 0.864 450 T HN 0.666 nan 8.240 nan 0.000 0.427 451 N N 0.931 119.608 118.700 -0.038 0.000 2.735 451 N HA -0.228 4.346 4.740 -0.277 0.000 0.248 451 N C -0.348 175.133 175.510 -0.048 0.000 1.083 451 N CA 0.940 53.941 53.050 -0.082 0.000 0.703 451 N CB -1.609 36.787 38.487 -0.152 0.000 1.005 451 N HN 0.641 nan 8.380 nan 0.000 0.550 452 K N -2.924 117.462 120.400 -0.024 0.000 3.160 452 K HA -0.204 3.950 4.320 -0.277 0.000 0.280 452 K C 1.007 177.593 176.600 -0.025 0.000 1.154 452 K CA 1.029 57.303 56.287 -0.021 0.000 0.822 452 K CB -1.781 30.704 32.500 -0.026 0.000 1.239 452 K HN 0.968 nan 8.250 nan 0.000 0.489 453 G N 0.597 109.389 108.800 -0.013 0.000 2.278 453 G HA2 -0.311 3.482 3.960 -0.277 0.000 0.210 453 G HA3 -0.311 3.482 3.960 -0.277 0.000 0.210 453 G C -0.151 174.736 174.900 -0.022 0.000 1.000 453 G CA 0.090 45.182 45.100 -0.013 0.000 0.635 453 G HN 0.454 nan 8.290 nan 0.000 0.495 454 N N 1.536 120.210 118.700 -0.044 0.000 2.868 454 N HA 0.449 5.022 4.740 -0.277 0.000 0.252 454 N C 0.548 176.022 175.510 -0.061 0.000 1.130 454 N CA -0.472 52.533 53.050 -0.075 0.000 1.026 454 N CB -0.120 38.319 38.487 -0.081 0.000 1.335 454 N HN 0.311 nan 8.380 nan 0.000 0.516 455 L N 2.556 123.764 121.223 -0.026 0.000 2.426 455 L HA 0.263 4.437 4.340 -0.277 0.000 0.271 455 L C 0.546 177.519 176.870 0.171 0.000 1.169 455 L CA 0.113 55.018 54.840 0.108 0.000 0.836 455 L CB 0.549 42.774 42.059 0.276 0.000 1.112 455 L HN 0.402 nan 8.230 nan 0.000 0.465 456 R N 1.239 121.856 120.500 0.195 0.000 2.621 456 R HA 0.321 4.494 4.340 -0.277 0.000 0.292 456 R C -0.456 176.021 176.300 0.295 0.000 0.969 456 R CA -0.626 55.619 56.100 0.242 0.000 0.887 456 R CB 2.135 32.442 30.300 0.012 0.000 1.180 456 R HN 0.750 nan 8.270 nan 0.000 0.450 457 S N 1.309 117.192 115.700 0.305 0.000 2.562 457 S HA 0.605 4.909 4.470 -0.277 0.000 0.281 457 S C -0.049 174.617 174.600 0.110 0.000 1.333 457 S CA -0.497 57.774 58.200 0.119 0.000 1.052 457 S CB 1.396 64.615 63.200 0.032 0.000 0.884 457 S HN 0.718 nan 8.310 nan 0.000 0.506 458 A N 2.724 125.560 122.820 0.027 0.000 2.606 458 A HA 0.808 4.961 4.320 -0.277 0.000 0.293 458 A C -1.075 176.517 177.584 0.013 0.000 1.082 458 A CA -0.881 51.109 52.037 -0.078 0.000 0.685 458 A CB 1.288 20.175 19.000 -0.189 0.000 1.284 458 A HN 1.175 nan 8.150 nan 0.000 0.408 459 I N 0.319 120.890 120.570 0.001 0.000 2.730 459 I HA 0.713 4.717 4.170 -0.277 0.000 0.298 459 I C -1.027 175.185 176.117 0.159 0.000 1.089 459 I CA -0.174 61.244 61.300 0.196 0.000 1.041 459 I CB 2.467 40.542 38.000 0.126 0.000 1.235 459 I HN 0.601 nan 8.210 nan 0.000 0.423 460 T N 7.540 122.227 114.554 0.222 0.000 2.812 460 T HA 0.583 4.766 4.350 -0.277 0.000 0.282 460 T C -0.537 173.969 174.700 -0.323 0.000 0.990 460 T CA -0.245 61.849 62.100 -0.011 0.000 0.960 460 T CB 1.127 70.027 68.868 0.052 0.000 0.948 460 T HN 0.310 nan 8.240 nan 0.000 0.438 461 I N 3.850 124.116 120.570 -0.506 0.000 2.382 461 I HA 0.420 4.424 4.170 -0.277 0.000 0.285 461 I C -0.556 175.184 176.117 -0.627 0.000 1.007 461 I CA -0.691 60.325 61.300 -0.475 0.000 1.142 461 I CB 0.805 38.523 38.000 -0.471 0.000 1.289 461 I HN 0.468 nan 8.210 nan 0.000 0.453 462 F N 6.581 126.451 119.950 -0.134 0.000 2.375 462 F HA 0.439 4.805 4.527 -0.268 0.000 0.313 462 F C -1.851 173.819 175.800 -0.216 0.000 1.176 462 F CA -2.248 55.597 58.000 -0.257 0.000 1.142 462 F CB -0.211 38.660 39.000 -0.215 0.000 1.275 462 F HN 0.213 nan 8.300 nan 0.000 0.544 463 P HA 0.003 nan 4.420 nan 0.000 0.267 463 P C -0.979 176.289 177.300 -0.053 0.000 1.200 463 P CA -0.231 62.730 63.100 -0.232 0.000 0.772 463 P CB 0.275 31.686 31.700 -0.482 0.000 0.855 464 Q N 2.504 122.244 119.800 -0.100 0.000 2.382 464 Q HA 0.204 4.377 4.340 -0.277 0.000 0.229 464 Q C 0.125 176.018 176.000 -0.179 0.000 1.006 464 Q CA -0.711 54.841 55.803 -0.418 0.000 0.916 464 Q CB 0.752 28.940 28.738 -0.916 0.000 1.235 464 Q HN 0.305 nan 8.270 nan 0.000 0.512 465 R N 0.252 120.639 120.500 -0.188 0.000 2.679 465 R HA 0.012 4.186 4.340 -0.277 0.000 0.268 465 R C 0.151 176.408 176.300 -0.072 0.000 1.044 465 R CA 1.087 57.151 56.100 -0.059 0.000 1.105 465 R CB 0.526 30.786 30.300 -0.067 0.000 0.989 465 R HN 0.969 nan 8.270 nan 0.000 0.447 466 T N -0.715 113.832 114.554 -0.010 0.000 3.479 466 T HA 0.007 4.190 4.350 -0.277 0.000 0.197 466 T C 0.996 175.678 174.700 -0.029 0.000 0.912 466 T CA 0.233 62.311 62.100 -0.036 0.000 1.281 466 T CB -0.351 68.488 68.868 -0.048 0.000 1.588 466 T HN 0.719 nan 8.240 nan 0.000 0.389 467 D N 1.066 121.452 120.400 -0.022 0.000 2.354 467 D HA 0.252 4.725 4.640 -0.277 0.000 0.209 467 D C 1.704 178.029 176.300 0.041 0.000 1.015 467 D CA 0.948 54.948 54.000 0.001 0.000 0.867 467 D CB -0.429 40.363 40.800 -0.014 0.000 0.933 467 D HN 0.966 nan 8.370 nan 0.000 0.520 468 G N 0.711 109.550 108.800 0.065 0.000 2.175 468 G HA2 -0.328 3.466 3.960 -0.277 0.000 0.244 468 G HA3 -0.328 3.466 3.960 -0.277 0.000 0.244 468 G C 0.957 175.910 174.900 0.087 0.000 0.982 468 G CA 0.369 45.506 45.100 0.061 0.000 0.641 468 G HN 0.439 nan 8.290 nan 0.000 0.527 469 K N -0.375 120.122 120.400 0.162 0.000 2.414 469 K HA 0.363 4.517 4.320 -0.277 0.000 0.204 469 K C 0.603 177.267 176.600 0.107 0.000 1.026 469 K CA -0.004 56.368 56.287 0.142 0.000 1.108 469 K CB 0.308 32.882 32.500 0.122 0.000 0.855 469 K HN 0.470 nan 8.250 nan 0.000 0.517 470 H N -0.347 118.740 119.070 0.029 0.000 2.549 470 H HA 0.198 4.588 4.556 -0.276 0.000 0.253 470 H C -1.067 174.286 175.328 0.041 0.000 1.170 470 H CA -0.896 55.165 56.048 0.022 0.000 0.943 470 H CB 0.175 29.966 29.762 0.048 0.000 1.849 470 H HN 0.001 nan 8.280 nan 0.000 0.603 471 D N 0.386 120.859 120.400 0.122 0.000 2.424 471 D HA 0.037 4.511 4.640 -0.277 0.000 0.244 471 D C -0.039 176.318 176.300 0.095 0.000 1.134 471 D CA 0.264 54.357 54.000 0.154 0.000 0.881 471 D CB 0.502 41.365 40.800 0.105 0.000 1.191 471 D HN 0.083 nan 8.370 nan 0.000 0.445 472 F N 2.440 122.433 119.950 0.071 0.000 2.410 472 F HA 0.379 4.735 4.527 -0.284 0.000 0.348 472 F C 1.038 176.873 175.800 0.058 0.000 1.106 472 F CA -0.220 57.805 58.000 0.043 0.000 1.163 472 F CB 0.720 39.748 39.000 0.046 0.000 1.129 472 F HN -0.136 nan 8.300 nan 0.000 0.516 473 R N 1.782 122.396 120.500 0.190 0.000 2.698 473 R HA 0.541 4.715 4.340 -0.277 0.000 0.275 473 R C -1.679 174.755 176.300 0.222 0.000 1.001 473 R CA -0.989 55.232 56.100 0.201 0.000 0.896 473 R CB 2.072 32.497 30.300 0.208 0.000 1.218 473 R HN 0.353 nan 8.270 nan 0.000 0.462 474 V N 2.932 122.956 119.914 0.184 0.000 2.333 474 V HA 0.139 4.093 4.120 -0.277 0.000 0.274 474 V C 0.443 176.703 176.094 0.277 0.000 1.028 474 V CA -0.466 61.944 62.300 0.184 0.000 0.851 474 V CB 1.089 32.961 31.823 0.081 0.000 1.000 474 V HN 0.732 nan 8.190 nan 0.000 0.456 475 W N 2.424 123.767 121.300 0.072 0.000 2.402 475 W HA -0.034 4.475 4.660 -0.251 0.000 0.286 475 W C 1.153 177.683 176.519 0.018 0.000 1.221 475 W CA -0.083 57.378 57.345 0.193 0.000 1.257 475 W CB -0.700 29.009 29.460 0.416 0.000 1.120 475 W HN 0.547 nan 8.180 nan 0.000 0.551 476 N N 0.118 118.815 118.700 -0.005 0.000 2.374 476 N HA -0.041 4.533 4.740 -0.277 0.000 0.241 476 N C 1.153 176.469 175.510 -0.324 0.000 1.262 476 N CA 1.042 53.752 53.050 -0.565 0.000 0.880 476 N CB 0.388 38.690 38.487 -0.309 0.000 1.105 476 N HN -0.146 nan 8.380 nan 0.000 0.438 477 S N 0.158 115.643 115.700 -0.357 0.000 2.425 477 S HA -0.016 4.288 4.470 -0.277 0.000 0.225 477 S C 0.258 174.751 174.600 -0.179 0.000 1.024 477 S CA 0.635 58.724 58.200 -0.186 0.000 0.951 477 S CB 0.028 63.166 63.200 -0.102 0.000 0.796 477 S HN 0.608 nan 8.310 nan 0.000 0.498 478 Q N -0.486 119.193 119.800 -0.201 0.000 2.423 478 Q HA 0.496 4.670 4.340 -0.277 0.000 0.278 478 Q C 0.222 176.083 176.000 -0.231 0.000 1.097 478 Q CA -0.483 55.199 55.803 -0.203 0.000 0.809 478 Q CB 1.974 30.634 28.738 -0.129 0.000 1.391 478 Q HN 0.061 nan 8.270 nan 0.000 0.428 479 L N 0.663 121.746 121.223 -0.232 0.000 2.042 479 L HA -0.049 4.125 4.340 -0.277 0.000 0.210 479 L C 0.570 177.298 176.870 -0.238 0.000 1.076 479 L CA 1.396 56.117 54.840 -0.199 0.000 0.749 479 L CB -0.057 41.884 42.059 -0.197 0.000 0.893 479 L HN 0.520 nan 8.230 nan 0.000 0.432 480 I N -0.161 120.186 120.570 -0.372 0.000 2.382 480 I HA 0.329 4.333 4.170 -0.277 0.000 0.286 480 I C -0.124 175.419 176.117 -0.957 0.000 1.002 480 I CA -0.167 60.763 61.300 -0.617 0.000 1.135 480 I CB 1.369 38.946 38.000 -0.705 0.000 1.288 480 I HN 0.076 nan 8.210 nan 0.000 0.448 481 R N 4.209 124.292 120.500 -0.695 0.000 2.710 481 R HA 0.488 4.661 4.340 -0.277 0.000 0.270 481 R C -1.642 174.453 176.300 -0.340 0.000 1.021 481 R CA -0.964 54.811 56.100 -0.541 0.000 0.889 481 R CB 2.481 32.671 30.300 -0.183 0.000 1.243 481 R HN 0.383 nan 8.270 nan 0.000 0.464 482 Y N 0.450 120.779 120.300 0.049 0.000 2.310 482 Y HA 0.422 4.805 4.550 -0.277 0.000 0.326 482 Y C 0.891 176.847 175.900 0.093 0.000 1.151 482 Y CA -0.751 57.424 58.100 0.126 0.000 1.195 482 Y CB 1.421 40.029 38.460 0.247 0.000 1.210 482 Y HN 0.608 nan 8.280 nan 0.000 0.483 483 A N 1.798 124.767 122.820 0.248 0.000 2.466 483 A HA 0.492 4.645 4.320 -0.277 0.000 0.238 483 A C 0.494 177.957 177.584 -0.202 0.000 1.074 483 A CA 0.326 52.351 52.037 -0.021 0.000 0.774 483 A CB -0.257 18.747 19.000 0.006 0.000 1.015 483 A HN 0.898 nan 8.150 nan 0.000 0.498 484 G N -0.008 108.554 108.800 -0.397 0.000 2.544 484 G HA2 0.578 4.371 3.960 -0.277 0.000 0.313 484 G HA3 0.578 4.371 3.960 -0.277 0.000 0.313 484 G C -1.266 173.349 174.900 -0.474 0.000 1.316 484 G CA -0.275 44.624 45.100 -0.334 0.000 0.944 484 G HN 0.548 nan 8.290 nan 0.000 0.489 485 Y N 1.069 121.384 120.300 0.026 0.000 2.361 485 Y HA 0.425 4.807 4.550 -0.279 0.000 0.337 485 Y C 0.536 176.434 175.900 -0.004 0.000 0.965 485 Y CA -1.014 57.096 58.100 0.017 0.000 1.091 485 Y CB 2.424 40.894 38.460 0.017 0.000 1.182 485 Y HN 0.265 nan 8.280 nan 0.000 0.450 486 K N 3.600 124.084 120.400 0.140 0.000 2.297 486 K HA 0.263 4.417 4.320 -0.277 0.000 0.286 486 K C -0.636 176.007 176.600 0.072 0.000 1.053 486 K CA -0.396 55.938 56.287 0.077 0.000 0.940 486 K CB 0.817 33.345 32.500 0.047 0.000 1.019 486 K HN 0.663 nan 8.250 nan 0.000 0.475 487 Q N 2.859 122.686 119.800 0.045 0.000 2.235 487 Q HA 0.159 4.332 4.340 -0.277 0.000 0.256 487 Q C -1.732 174.274 176.000 0.009 0.000 0.951 487 Q CA -2.173 53.643 55.803 0.022 0.000 0.890 487 Q CB 1.289 30.035 28.738 0.013 0.000 1.279 487 Q HN 0.290 nan 8.270 nan 0.000 0.444 488 P HA -0.261 nan 4.420 nan 0.000 0.218 488 P C 0.567 177.865 177.300 -0.004 0.000 1.150 488 P CA 1.506 64.603 63.100 -0.005 0.000 0.841 488 P CB 0.241 31.933 31.700 -0.012 0.000 0.784 489 D N -1.778 118.620 120.400 -0.004 0.000 2.271 489 D HA -0.125 4.349 4.640 -0.277 0.000 0.207 489 D C 1.650 177.950 176.300 -0.000 0.000 0.983 489 D CA 1.924 55.922 54.000 -0.004 0.000 0.878 489 D CB -0.647 40.151 40.800 -0.004 0.000 0.920 489 D HN 0.222 nan 8.370 nan 0.000 0.479 490 G N -1.109 107.693 108.800 0.004 0.000 2.284 490 G HA2 -0.298 3.495 3.960 -0.277 0.000 0.230 490 G HA3 -0.298 3.495 3.960 -0.277 0.000 0.230 490 G C 0.659 175.563 174.900 0.007 0.000 1.021 490 G CA 0.760 45.863 45.100 0.005 0.000 0.619 490 G HN 0.718 nan 8.290 nan 0.000 0.510 491 S N -0.502 115.202 115.700 0.006 0.000 2.552 491 S HA 0.747 5.051 4.470 -0.277 0.000 0.271 491 S C -0.006 174.600 174.600 0.010 0.000 1.168 491 S CA 0.688 58.891 58.200 0.006 0.000 1.026 491 S CB 1.622 64.823 63.200 0.003 0.000 1.120 491 S HN 0.769 nan 8.310 nan 0.000 0.514 492 T N 1.264 115.819 114.554 0.002 0.000 2.881 492 T HA 0.496 4.680 4.350 -0.277 0.000 0.291 492 T C -1.134 173.562 174.700 -0.006 0.000 0.990 492 T CA -0.429 61.671 62.100 0.000 0.000 0.976 492 T CB 1.061 69.912 68.868 -0.029 0.000 0.970 492 T HN 0.560 nan 8.240 nan 0.000 0.438 493 L N 3.938 125.191 121.223 0.050 0.000 2.292 493 L HA 0.742 4.916 4.340 -0.277 0.000 0.284 493 L C 0.788 177.698 176.870 0.067 0.000 1.065 493 L CA 1.309 56.188 54.840 0.066 0.000 0.806 493 L CB -0.023 42.104 42.059 0.114 0.000 1.175 493 L HN 0.980 nan 8.230 nan 0.000 0.431 494 G N 3.867 112.631 108.800 -0.060 0.000 2.481 494 G HA2 -0.224 3.569 3.960 -0.277 0.000 0.230 494 G HA3 -0.224 3.569 3.960 -0.277 0.000 0.230 494 G C -0.758 173.833 174.900 -0.514 0.000 1.210 494 G CA -0.011 45.008 45.100 -0.135 0.000 0.936 494 G HN 0.780 nan 8.290 nan 0.000 0.583 495 D N 1.773 122.010 120.400 -0.271 0.000 2.396 495 D HA 0.541 5.014 4.640 -0.277 0.000 0.225 495 D C -1.088 175.132 176.300 -0.133 0.000 1.121 495 D CA -1.862 51.971 54.000 -0.277 0.000 0.853 495 D CB 1.411 42.363 40.800 0.253 0.000 1.043 495 D HN -0.013 nan 8.370 nan 0.000 0.500 496 P HA -0.094 nan 4.420 nan 0.000 0.221 496 P C 0.909 178.212 177.300 0.006 0.000 1.145 496 P CA 0.742 63.805 63.100 -0.062 0.000 0.795 496 P CB 0.275 31.941 31.700 -0.057 0.000 0.775 497 A N -0.395 122.455 122.820 0.049 0.000 2.067 497 A HA -0.125 4.029 4.320 -0.277 0.000 0.219 497 A C 1.672 179.312 177.584 0.095 0.000 1.158 497 A CA 1.370 53.462 52.037 0.091 0.000 0.661 497 A CB -0.775 18.310 19.000 0.142 0.000 0.801 497 A HN 0.162 nan 8.150 nan 0.000 0.452 498 N N -0.556 118.192 118.700 0.080 0.000 2.234 498 N HA 0.142 4.716 4.740 -0.277 0.000 0.227 498 N C 1.124 176.659 175.510 0.042 0.000 1.151 498 N CA 0.236 53.343 53.050 0.095 0.000 0.865 498 N CB 0.656 39.211 38.487 0.112 0.000 1.066 498 N HN 0.195 nan 8.380 nan 0.000 0.515 499 V N 1.442 121.357 119.914 0.002 0.000 2.255 499 V HA -0.315 3.639 4.120 -0.277 0.000 0.247 499 V C 2.709 178.777 176.094 -0.043 0.000 1.051 499 V CA 2.142 64.418 62.300 -0.040 0.000 1.018 499 V CB -0.501 31.311 31.823 -0.018 0.000 0.641 499 V HN 0.365 nan 8.190 nan 0.000 0.445 500 Q N -0.236 119.551 119.800 -0.022 0.000 2.061 500 Q HA -0.272 3.902 4.340 -0.277 0.000 0.204 500 Q C 2.077 177.953 176.000 -0.206 0.000 0.984 500 Q CA 2.574 58.323 55.803 -0.090 0.000 0.846 500 Q CB -0.507 28.209 28.738 -0.038 0.000 0.902 500 Q HN 0.591 nan 8.270 nan 0.000 0.421 501 F N 1.113 120.884 119.950 -0.298 0.000 2.146 501 F HA -0.105 4.251 4.527 -0.285 0.000 0.298 501 F C 1.961 177.627 175.800 -0.223 0.000 1.096 501 F CA 1.974 59.760 58.000 -0.357 0.000 1.275 501 F CB -0.671 38.215 39.000 -0.189 0.000 1.008 501 F HN 0.079 nan 8.300 nan 0.000 0.480 502 T N 0.420 114.852 114.554 -0.204 0.000 2.721 502 T HA -0.268 3.915 4.350 -0.277 0.000 0.268 502 T C 1.672 176.262 174.700 -0.183 0.000 1.038 502 T CA 2.069 64.031 62.100 -0.231 0.000 1.145 502 T CB -0.435 68.323 68.868 -0.183 0.000 0.858 502 T HN 0.468 nan 8.240 nan 0.000 0.459 503 E N 0.437 120.535 120.200 -0.170 0.000 2.152 503 E HA 0.012 4.196 4.350 -0.277 0.000 0.192 503 E C 2.206 178.706 176.600 -0.167 0.000 0.983 503 E CA 0.702 57.035 56.400 -0.113 0.000 0.818 503 E CB -0.233 29.412 29.700 -0.091 0.000 0.758 503 E HN 0.514 nan 8.360 nan 0.000 0.467 504 I N 0.842 121.236 120.570 -0.293 0.000 2.394 504 I HA -0.278 3.726 4.170 -0.277 0.000 0.251 504 I C 2.306 178.255 176.117 -0.280 0.000 1.136 504 I CA 0.550 61.688 61.300 -0.270 0.000 1.425 504 I CB -0.415 37.400 38.000 -0.309 0.000 1.079 504 I HN 0.236 nan 8.210 nan 0.000 0.425 505 C N 0.984 120.034 119.300 -0.416 0.000 2.453 505 C HA -0.112 4.182 4.460 -0.277 0.000 0.277 505 C C 2.765 177.745 174.990 -0.017 0.000 1.262 505 C CA 0.499 59.339 59.018 -0.297 0.000 1.718 505 C CB -0.769 26.702 27.740 -0.447 0.000 2.031 505 C HN 0.425 nan 8.230 nan 0.000 0.480 506 I N 0.408 121.004 120.570 0.044 0.000 2.179 506 I HA -0.281 3.723 4.170 -0.277 0.000 0.242 506 I C 2.755 178.864 176.117 -0.014 0.000 1.088 506 I CA 1.624 62.969 61.300 0.075 0.000 1.357 506 I CB -0.674 37.371 38.000 0.076 0.000 1.051 506 I HN 0.416 nan 8.210 nan 0.000 0.409 507 Q N 0.286 120.050 119.800 -0.061 0.000 2.197 507 Q HA -0.244 3.930 4.340 -0.277 0.000 0.207 507 Q C 1.995 177.922 176.000 -0.121 0.000 0.984 507 Q CA 1.377 57.124 55.803 -0.094 0.000 0.869 507 Q CB 0.141 28.815 28.738 -0.106 0.000 0.906 507 Q HN 0.447 nan 8.270 nan 0.000 0.426 508 Q N -2.034 117.694 119.800 -0.120 0.000 2.403 508 Q HA 0.098 4.272 4.340 -0.277 0.000 0.203 508 Q C 0.849 176.786 176.000 -0.104 0.000 0.932 508 Q CA 0.932 56.651 55.803 -0.139 0.000 0.945 508 Q CB 1.518 30.158 28.738 -0.164 0.000 1.045 508 Q HN 0.556 nan 8.270 nan 0.000 0.511 509 G N -0.216 108.553 108.800 -0.052 0.000 2.227 509 G HA2 -0.189 3.605 3.960 -0.277 0.000 0.168 509 G HA3 -0.189 3.605 3.960 -0.277 0.000 0.168 509 G C -0.503 174.421 174.900 0.040 0.000 1.006 509 G CA -0.414 44.668 45.100 -0.030 0.000 0.684 509 G HN 0.256 nan 8.290 nan 0.000 0.489 510 W N 3.401 124.627 121.300 -0.122 0.000 2.295 510 W HA 0.540 5.028 4.660 -0.286 0.000 0.335 510 W C 0.521 177.006 176.519 -0.057 0.000 1.351 510 W CA -0.115 57.174 57.345 -0.093 0.000 1.273 510 W CB 0.480 29.884 29.460 -0.095 0.000 1.214 510 W HN 0.052 nan 8.180 nan 0.000 0.563 511 K N 6.035 126.165 120.400 -0.450 0.000 2.220 511 K HA 0.392 4.546 4.320 -0.277 0.000 0.283 511 K C 0.168 176.087 176.600 -1.136 0.000 1.098 511 K CA -0.309 55.643 56.287 -0.559 0.000 0.928 511 K CB 0.088 32.377 32.500 -0.351 0.000 1.214 511 K HN 0.472 nan 8.250 nan 0.000 0.442 512 A N 4.433 126.645 122.820 -1.015 0.000 2.450 512 A HA 0.225 4.379 4.320 -0.277 0.000 0.255 512 A C -1.585 175.635 177.584 -0.606 0.000 1.096 512 A CA -1.169 50.178 52.037 -1.150 0.000 0.778 512 A CB 0.159 18.964 19.000 -0.325 0.000 1.031 512 A HN 0.512 nan 8.150 nan 0.000 0.494 513 P HA 0.019 nan 4.420 nan 0.000 0.236 513 P C -0.046 177.107 177.300 -0.246 0.000 1.177 513 P CA 0.023 62.981 63.100 -0.235 0.000 0.773 513 P CB 0.090 31.741 31.700 -0.082 0.000 0.878 514 R N -0.921 119.342 120.500 -0.395 0.000 3.267 514 R HA -0.104 4.069 4.340 -0.277 0.000 0.254 514 R C 0.635 176.749 176.300 -0.309 0.000 0.993 514 R CA 0.318 55.954 56.100 -0.773 0.000 0.670 514 R CB -2.257 27.622 30.300 -0.701 0.000 1.125 514 R HN 0.354 nan 8.270 nan 0.000 0.434 515 G N -0.756 108.033 108.800 -0.020 0.000 2.820 515 G HA2 0.410 4.203 3.960 -0.277 0.000 0.291 515 G HA3 0.410 4.203 3.960 -0.277 0.000 0.291 515 G C 0.243 175.244 174.900 0.168 0.000 1.323 515 G CA -0.595 44.552 45.100 0.079 0.000 1.055 515 G HN 0.222 nan 8.290 nan 0.000 0.520 516 R N -1.593 118.950 120.500 0.073 0.000 2.210 516 R HA 0.210 4.383 4.340 -0.277 0.000 0.203 516 R C 0.050 176.070 176.300 -0.467 0.000 1.010 516 R CA 0.577 56.588 56.100 -0.149 0.000 1.008 516 R CB -0.016 30.149 30.300 -0.225 0.000 0.923 516 R HN 0.377 nan 8.270 nan 0.000 0.469 517 F N 0.917 120.884 119.950 0.029 0.000 2.688 517 F HA 0.261 4.621 4.527 -0.279 0.000 0.376 517 F C -0.996 174.849 175.800 0.075 0.000 1.428 517 F CA -1.043 56.764 58.000 -0.323 0.000 1.156 517 F CB 0.874 39.500 39.000 -0.623 0.000 1.141 517 F HN -0.235 nan 8.300 nan 0.000 0.521 518 D N 1.831 122.477 120.400 0.411 0.000 2.336 518 D HA 0.121 4.595 4.640 -0.277 0.000 0.249 518 D C 0.300 176.925 176.300 0.541 0.000 1.213 518 D CA 0.208 54.505 54.000 0.495 0.000 0.870 518 D CB 1.833 42.992 40.800 0.599 0.000 1.076 518 D HN -0.056 nan 8.370 nan 0.000 0.483 519 V N 4.137 124.332 119.914 0.469 0.000 2.475 519 V HA -0.085 3.868 4.120 -0.277 0.000 0.292 519 V C 1.132 177.307 176.094 0.136 0.000 1.003 519 V CA -0.055 62.393 62.300 0.248 0.000 1.120 519 V CB -0.189 31.730 31.823 0.160 0.000 0.937 519 V HN 0.357 nan 8.190 nan 0.000 0.476 520 L N 8.816 130.018 121.223 -0.035 0.000 2.483 520 L HA 0.236 4.410 4.340 -0.277 0.000 0.275 520 L C -1.556 175.134 176.870 -0.301 0.000 1.220 520 L CA -1.115 53.547 54.840 -0.297 0.000 0.833 520 L CB 0.404 42.372 42.059 -0.153 0.000 1.102 520 L HN 0.484 nan 8.230 nan 0.000 0.490 521 P HA 0.197 nan 4.420 nan 0.000 0.276 521 P C -0.927 176.287 177.300 -0.143 0.000 1.252 521 P CA -0.505 62.391 63.100 -0.341 0.000 0.802 521 P CB 0.897 32.241 31.700 -0.594 0.000 1.035 522 L N 1.164 122.376 121.223 -0.018 0.000 2.395 522 L HA 0.385 4.559 4.340 -0.277 0.000 0.269 522 L C 0.603 177.526 176.870 0.088 0.000 1.133 522 L CA -0.559 54.331 54.840 0.084 0.000 0.812 522 L CB 0.402 42.547 42.059 0.143 0.000 1.125 522 L HN 0.256 nan 8.230 nan 0.000 0.452 523 L N 4.679 125.992 121.223 0.151 0.000 2.372 523 L HA 0.514 4.688 4.340 -0.277 0.000 0.273 523 L C -1.151 175.724 176.870 0.008 0.000 0.989 523 L CA -0.371 54.494 54.840 0.043 0.000 0.841 523 L CB 1.256 43.394 42.059 0.132 0.000 1.225 523 L HN 0.517 nan 8.230 nan 0.000 0.414 524 L N 4.349 125.546 121.223 -0.043 0.000 2.346 524 L HA 0.521 4.695 4.340 -0.277 0.000 0.276 524 L C -0.495 176.274 176.870 -0.168 0.000 1.006 524 L CA -0.502 54.316 54.840 -0.036 0.000 0.817 524 L CB 2.122 44.212 42.059 0.051 0.000 1.272 524 L HN 0.565 nan 8.230 nan 0.000 0.421 525 Q N 2.754 122.466 119.800 -0.146 0.000 2.341 525 Q HA 0.697 4.871 4.340 -0.277 0.000 0.268 525 Q C -1.404 174.451 176.000 -0.241 0.000 1.013 525 Q CA -0.556 55.130 55.803 -0.196 0.000 0.798 525 Q CB 2.099 30.799 28.738 -0.062 0.000 1.253 525 Q HN 0.785 nan 8.270 nan 0.000 0.457 526 A N 4.042 126.645 122.820 -0.361 0.000 2.317 526 A HA 0.366 4.520 4.320 -0.277 0.000 0.327 526 A C 0.260 177.311 177.584 -0.888 0.000 1.178 526 A CA -0.302 51.258 52.037 -0.795 0.000 0.817 526 A CB 0.644 19.429 19.000 -0.359 0.000 1.189 526 A HN 1.143 nan 8.150 nan 0.000 0.489 527 N N 0.708 118.439 118.700 -1.616 0.000 2.693 527 N HA -0.264 4.310 4.740 -0.277 0.000 0.249 527 N C 1.015 176.328 175.510 -0.328 0.000 1.119 527 N CA 1.264 53.922 53.050 -0.654 0.000 0.717 527 N CB -0.642 37.691 38.487 -0.257 0.000 1.071 527 N HN 2.174 nan 8.380 nan 0.000 0.555 528 G N -1.221 107.399 108.800 -0.299 0.000 2.189 528 G HA2 -0.336 3.458 3.960 -0.277 0.000 0.267 528 G HA3 -0.336 3.458 3.960 -0.277 0.000 0.267 528 G C 0.166 175.022 174.900 -0.074 0.000 0.975 528 G CA 0.540 45.555 45.100 -0.142 0.000 0.644 528 G HN 0.585 nan 8.290 nan 0.000 0.537 529 N N 1.280 119.891 118.700 -0.148 0.000 2.371 529 N HA 0.231 4.805 4.740 -0.277 0.000 0.243 529 N C 0.100 175.583 175.510 -0.045 0.000 1.287 529 N CA -0.164 52.847 53.050 -0.065 0.000 0.911 529 N CB 0.272 38.708 38.487 -0.085 0.000 1.142 529 N HN 0.189 nan 8.380 nan 0.000 0.451 530 D N 1.397 121.843 120.400 0.077 0.000 2.525 530 D HA 0.042 4.516 4.640 -0.277 0.000 0.235 530 D C -1.834 174.369 176.300 -0.162 0.000 1.137 530 D CA -0.220 53.831 54.000 0.086 0.000 0.868 530 D CB 0.091 41.046 40.800 0.258 0.000 1.180 530 D HN 0.287 nan 8.370 nan 0.000 0.465 531 P HA 0.164 nan 4.420 nan 0.000 0.274 531 P C -0.628 176.462 177.300 -0.349 0.000 1.237 531 P CA -0.219 62.547 63.100 -0.556 0.000 0.793 531 P CB 1.137 32.041 31.700 -1.326 0.000 0.977 532 E N 0.538 120.562 120.200 -0.294 0.000 2.288 532 E HA 0.450 4.634 4.350 -0.277 0.000 0.268 532 E C -0.546 175.780 176.600 -0.457 0.000 0.885 532 E CA -0.972 55.216 56.400 -0.352 0.000 0.767 532 E CB 1.739 31.215 29.700 -0.374 0.000 1.220 532 E HN 0.344 nan 8.360 nan 0.000 0.427 533 L N 2.517 123.394 121.223 -0.576 0.000 2.395 533 L HA 0.468 4.642 4.340 -0.277 0.000 0.269 533 L C -0.854 175.457 176.870 -0.931 0.000 1.133 533 L CA -0.046 54.482 54.840 -0.521 0.000 0.812 533 L CB 0.258 42.117 42.059 -0.333 0.000 1.125 533 L HN 0.464 nan 8.230 nan 0.000 0.452 534 F N 0.506 120.241 119.950 -0.359 0.000 2.628 534 F HA 0.308 3.690 4.527 -1.909 0.000 0.309 534 F C -0.221 175.344 175.800 -0.391 0.000 1.108 534 F CA -0.658 56.992 58.000 -0.583 0.000 0.971 534 F CB 1.782 40.096 39.000 -1.143 0.000 1.279 534 F HN 0.333 nan 8.300 nan 0.000 0.441 535 Q N 3.281 123.018 119.800 -0.106 0.000 2.290 535 Q HA 0.573 4.747 4.340 -0.277 0.000 0.259 535 Q C -0.832 175.304 176.000 0.226 0.000 0.941 535 Q CA -0.708 55.137 55.803 0.070 0.000 0.912 535 Q CB 1.245 30.061 28.738 0.130 0.000 1.244 535 Q HN 0.693 nan 8.270 nan 0.000 0.441 536 I N 6.480 127.211 120.570 0.268 0.000 2.618 536 I HA 0.067 4.070 4.170 -0.277 0.000 0.284 536 I C -1.929 174.323 176.117 0.225 0.000 1.146 536 I CA -1.645 59.844 61.300 0.316 0.000 1.425 536 I CB 0.331 38.432 38.000 0.169 0.000 1.383 536 I HN 0.485 nan 8.210 nan 0.000 0.562 537 P HA -0.031 nan 4.420 nan 0.000 0.256 537 P C -1.999 175.365 177.300 0.107 0.000 1.173 537 P CA -0.668 62.518 63.100 0.143 0.000 0.768 537 P CB 0.025 31.783 31.700 0.097 0.000 0.758 538 P HA -0.213 nan 4.420 nan 0.000 0.216 538 P C 1.370 178.714 177.300 0.074 0.000 1.150 538 P CA 1.375 64.533 63.100 0.096 0.000 0.843 538 P CB -0.191 31.568 31.700 0.098 0.000 0.787 539 E N 0.003 120.240 120.200 0.063 0.000 2.409 539 E HA -0.125 4.059 4.350 -0.277 0.000 0.198 539 E C 1.510 178.134 176.600 0.041 0.000 1.024 539 E CA 0.913 57.341 56.400 0.047 0.000 0.861 539 E CB -0.959 28.765 29.700 0.039 0.000 0.788 539 E HN 0.328 nan 8.360 nan 0.000 0.521 540 L N 0.849 122.099 121.223 0.045 0.000 2.529 540 L HA 0.133 4.307 4.340 -0.277 0.000 0.223 540 L C 0.542 177.437 176.870 0.042 0.000 1.113 540 L CA -0.078 54.784 54.840 0.036 0.000 0.861 540 L CB 0.676 42.749 42.059 0.024 0.000 1.012 540 L HN -0.111 nan 8.230 nan 0.000 0.461 541 V N 2.345 122.289 119.914 0.050 0.000 2.284 541 V HA 0.106 4.059 4.120 -0.277 0.000 0.260 541 V C 0.088 176.221 176.094 0.066 0.000 1.084 541 V CA -0.498 61.832 62.300 0.051 0.000 0.894 541 V CB 0.920 32.772 31.823 0.049 0.000 1.119 541 V HN 0.086 nan 8.190 nan 0.000 0.484 542 L N 5.330 126.594 121.223 0.067 0.000 2.433 542 L HA 0.379 4.552 4.340 -0.277 0.000 0.275 542 L C 0.197 177.111 176.870 0.074 0.000 1.128 542 L CA 0.869 55.740 54.840 0.052 0.000 0.875 542 L CB 0.126 42.208 42.059 0.037 0.000 1.171 542 L HN 0.621 nan 8.230 nan 0.000 0.463 543 E N 3.225 123.457 120.200 0.052 0.000 2.235 543 E HA 0.649 4.833 4.350 -0.277 0.000 0.265 543 E C -1.359 175.213 176.600 -0.047 0.000 0.940 543 E CA -1.011 55.427 56.400 0.064 0.000 0.819 543 E CB 2.358 32.126 29.700 0.114 0.000 1.206 543 E HN 0.429 nan 8.360 nan 0.000 0.409 544 V N 3.423 123.293 119.914 -0.073 0.000 2.447 544 V HA 0.287 4.241 4.120 -0.277 0.000 0.292 544 V C -2.357 173.725 176.094 -0.018 0.000 1.021 544 V CA -1.900 60.303 62.300 -0.162 0.000 0.850 544 V CB 1.457 32.961 31.823 -0.532 0.000 1.005 544 V HN 0.573 nan 8.190 nan 0.000 0.426 545 P HA 0.206 nan 4.420 nan 0.000 0.268 545 P C -0.741 176.624 177.300 0.108 0.000 1.204 545 P CA -0.059 63.058 63.100 0.028 0.000 0.768 545 P CB 0.814 32.525 31.700 0.018 0.000 0.842 546 I N 4.604 125.286 120.570 0.187 0.000 2.304 546 I HA 0.279 4.283 4.170 -0.277 0.000 0.291 546 I C 1.215 177.567 176.117 0.391 0.000 1.018 546 I CA -0.300 61.191 61.300 0.317 0.000 1.260 546 I CB -0.017 38.266 38.000 0.471 0.000 1.390 546 I HN 0.424 nan 8.210 nan 0.000 0.475 547 R N 5.369 126.046 120.500 0.296 0.000 2.912 547 R HA 0.546 4.719 4.340 -0.277 0.000 0.262 547 R C -1.128 175.221 176.300 0.081 0.000 1.057 547 R CA -0.674 55.599 56.100 0.289 0.000 0.981 547 R CB 2.056 32.497 30.300 0.235 0.000 1.201 547 R HN 0.560 nan 8.270 nan 0.000 0.484 548 H N 1.031 119.996 119.070 -0.176 0.000 2.524 548 H HA 0.337 4.727 4.556 -0.277 0.000 0.353 548 H C -1.860 173.166 175.328 -0.504 0.000 1.136 548 H CA -2.065 53.715 56.048 -0.448 0.000 1.193 548 H CB 2.585 31.982 29.762 -0.609 0.000 1.558 548 H HN 0.324 nan 8.280 nan 0.000 0.515 549 P HA 0.012 nan 4.420 nan 0.000 0.233 549 P C 0.736 177.740 177.300 -0.493 0.000 1.167 549 P CA 0.730 63.202 63.100 -1.047 0.000 0.770 549 P CB 0.789 31.604 31.700 -1.476 0.000 0.837 550 K N -1.157 119.074 120.400 -0.282 0.000 2.380 550 K HA 0.197 4.351 4.320 -0.277 0.000 0.200 550 K C 0.532 176.925 176.600 -0.345 0.000 1.201 550 K CA 0.247 56.324 56.287 -0.350 0.000 0.916 550 K CB 0.210 32.367 32.500 -0.571 0.000 1.187 550 K HN 0.194 nan 8.250 nan 0.000 0.498 551 F N 2.493 122.286 119.950 -0.263 0.000 2.375 551 F HA 0.075 4.435 4.527 -0.278 0.000 0.362 551 F C 1.337 176.800 175.800 -0.561 0.000 1.129 551 F CA -0.740 56.840 58.000 -0.699 0.000 1.154 551 F CB 0.969 39.087 39.000 -1.471 0.000 1.205 551 F HN -0.020 nan 8.300 nan 0.000 0.513 552 D N 4.660 124.969 120.400 -0.152 0.000 2.149 552 D HA -0.205 4.269 4.640 -0.277 0.000 0.198 552 D C 1.984 178.300 176.300 0.027 0.000 0.990 552 D CA 1.396 55.381 54.000 -0.026 0.000 0.839 552 D CB 0.020 40.854 40.800 0.057 0.000 0.948 552 D HN 0.666 nan 8.370 nan 0.000 0.460 553 W N -0.570 120.833 121.300 0.172 0.000 2.699 553 W HA -0.051 4.442 4.660 -0.278 0.000 0.249 553 W C 1.473 178.070 176.519 0.129 0.000 1.280 553 W CA -0.446 56.963 57.345 0.106 0.000 1.345 553 W CB -1.348 28.130 29.460 0.031 0.000 1.128 553 W HN -0.090 nan 8.180 nan 0.000 0.642 554 F N 3.793 123.664 119.950 -0.131 0.000 2.171 554 F HA -0.234 4.126 4.527 -0.278 0.000 0.300 554 F C 2.615 178.501 175.800 0.144 0.000 1.090 554 F CA 2.975 60.978 58.000 0.004 0.000 1.293 554 F CB -0.133 38.752 39.000 -0.192 0.000 1.013 554 F HN -0.135 nan 8.300 nan 0.000 0.486 555 K N -0.578 119.985 120.400 0.270 0.000 2.103 555 K HA -0.203 3.951 4.320 -0.277 0.000 0.207 555 K C 1.276 177.939 176.600 0.106 0.000 1.048 555 K CA 1.949 58.347 56.287 0.186 0.000 0.930 555 K CB -0.688 31.906 32.500 0.156 0.000 0.716 555 K HN 0.177 nan 8.250 nan 0.000 0.444 556 D N 1.175 121.645 120.400 0.117 0.000 2.378 556 D HA -0.050 4.423 4.640 -0.277 0.000 0.222 556 D C 1.684 178.002 176.300 0.030 0.000 0.980 556 D CA 0.656 54.704 54.000 0.080 0.000 0.907 556 D CB -0.012 40.850 40.800 0.103 0.000 0.899 556 D HN 0.288 nan 8.370 nan 0.000 0.527 557 L N -0.119 121.088 121.223 -0.027 0.000 2.465 557 L HA 0.026 4.200 4.340 -0.277 0.000 0.224 557 L C 1.595 178.452 176.870 -0.021 0.000 1.145 557 L CA 0.596 55.386 54.840 -0.083 0.000 0.834 557 L CB -0.426 41.477 42.059 -0.259 0.000 0.944 557 L HN 0.107 nan 8.230 nan 0.000 0.451 558 G N 0.651 109.454 108.800 0.006 0.000 2.160 558 G HA2 -0.280 3.513 3.960 -0.277 0.000 0.251 558 G HA3 -0.280 3.513 3.960 -0.277 0.000 0.251 558 G C 0.112 175.016 174.900 0.007 0.000 1.008 558 G CA -0.117 45.008 45.100 0.042 0.000 0.724 558 G HN 0.251 nan 8.290 nan 0.000 0.514 559 L N 0.089 121.280 121.223 -0.053 0.000 2.350 559 L HA 0.662 4.836 4.340 -0.277 0.000 0.275 559 L C 0.759 177.510 176.870 -0.199 0.000 1.099 559 L CA -0.302 54.454 54.840 -0.140 0.000 0.808 559 L CB 1.209 43.169 42.059 -0.164 0.000 1.149 559 L HN 0.452 nan 8.230 nan 0.000 0.442 560 K N 2.026 122.133 120.400 -0.488 0.000 2.509 560 K HA 0.527 4.680 4.320 -0.277 0.000 0.266 560 K C -1.881 174.812 176.600 0.156 0.000 0.987 560 K CA -0.995 55.172 56.287 -0.200 0.000 0.868 560 K CB 2.638 34.935 32.500 -0.338 0.000 1.421 560 K HN 0.573 nan 8.250 nan 0.000 0.444 561 W N 2.017 123.389 121.300 0.119 0.000 3.062 561 W HA 0.359 4.856 4.660 -0.272 0.000 0.336 561 W C -1.301 175.380 176.519 0.271 0.000 1.224 561 W CA -0.890 56.600 57.345 0.243 0.000 1.159 561 W CB 1.852 31.330 29.460 0.029 0.000 1.454 561 W HN 0.701 nan 8.180 nan 0.000 0.569 562 Y N 0.180 120.458 120.300 -0.038 0.000 2.301 562 Y HA 0.558 4.946 4.550 -0.271 0.000 0.325 562 Y C 0.979 177.148 175.900 0.449 0.000 1.203 562 Y CA -0.167 57.979 58.100 0.077 0.000 1.255 562 Y CB 0.470 38.821 38.460 -0.181 0.000 1.232 562 Y HN 0.454 nan 8.280 nan 0.000 0.501 563 G N 1.968 111.050 108.800 0.469 0.000 2.511 563 G HA2 -0.047 3.747 3.960 -0.277 0.000 0.217 563 G HA3 -0.047 3.747 3.960 -0.277 0.000 0.217 563 G C -0.226 175.012 174.900 0.564 0.000 1.133 563 G CA 0.105 45.541 45.100 0.559 0.000 0.792 563 G HN 0.554 nan 8.290 nan 0.000 0.539 564 L N 2.427 123.939 121.223 0.483 0.000 2.277 564 L HA 0.474 4.648 4.340 -0.277 0.000 0.284 564 L C -2.332 174.660 176.870 0.202 0.000 1.028 564 L CA -2.577 52.429 54.840 0.277 0.000 0.835 564 L CB 1.783 43.950 42.059 0.181 0.000 1.215 564 L HN -0.183 nan 8.230 nan 0.000 0.425 565 P HA 0.347 nan 4.420 nan 0.000 0.293 565 P C -1.398 175.809 177.300 -0.156 0.000 1.313 565 P CA -0.349 62.608 63.100 -0.239 0.000 0.787 565 P CB 1.493 32.703 31.700 -0.817 0.000 0.910 566 A N 4.282 127.015 122.820 -0.144 0.000 2.605 566 A HA 0.393 4.547 4.320 -0.277 0.000 0.293 566 A C -0.438 176.924 177.584 -0.370 0.000 1.216 566 A CA -0.615 51.275 52.037 -0.246 0.000 0.742 566 A CB 0.704 19.576 19.000 -0.212 0.000 1.170 566 A HN 0.291 nan 8.150 nan 0.000 0.443 567 V N 2.917 122.460 119.914 -0.619 0.000 2.470 567 V HA 0.274 4.228 4.120 -0.277 0.000 0.276 567 V C 1.235 176.861 176.094 -0.780 0.000 1.040 567 V CA 1.096 62.967 62.300 -0.714 0.000 1.008 567 V CB 1.037 32.295 31.823 -0.942 0.000 0.990 567 V HN 1.072 nan 8.190 nan 0.000 0.477 568 S N 2.058 117.505 115.700 -0.422 0.000 2.666 568 S HA 0.037 4.340 4.470 -0.277 0.000 0.239 568 S C 0.848 175.360 174.600 -0.147 0.000 1.031 568 S CA 0.092 58.130 58.200 -0.269 0.000 1.015 568 S CB -0.351 62.739 63.200 -0.183 0.000 0.981 568 S HN 0.898 nan 8.310 nan 0.000 0.547 569 N N 0.468 119.077 118.700 -0.152 0.000 2.203 569 N HA 0.283 4.857 4.740 -0.277 0.000 0.207 569 N C 0.232 175.738 175.510 -0.008 0.000 1.130 569 N CA -0.448 52.561 53.050 -0.069 0.000 0.861 569 N CB 0.082 38.525 38.487 -0.075 0.000 1.005 569 N HN 0.294 nan 8.380 nan 0.000 0.507 570 M N 1.078 120.681 119.600 0.006 0.000 2.494 570 M HA 0.345 4.658 4.480 -0.277 0.000 0.300 570 M C -0.631 175.789 176.300 0.200 0.000 1.189 570 M CA -0.851 54.518 55.300 0.115 0.000 0.982 570 M CB 2.179 34.869 32.600 0.150 0.000 1.534 570 M HN 0.080 nan 8.290 nan 0.000 0.488 571 L N 2.260 123.605 121.223 0.205 0.000 2.296 571 L HA 0.505 4.679 4.340 -0.277 0.000 0.286 571 L C -1.403 175.605 176.870 0.230 0.000 1.023 571 L CA -0.969 53.988 54.840 0.196 0.000 0.812 571 L CB 1.243 43.365 42.059 0.104 0.000 1.223 571 L HN 0.542 nan 8.230 nan 0.000 0.421 572 L N 5.170 126.534 121.223 0.236 0.000 2.257 572 L HA 0.412 4.585 4.340 -0.277 0.000 0.290 572 L C -0.382 176.536 176.870 0.080 0.000 1.044 572 L CA 0.282 55.156 54.840 0.056 0.000 0.810 572 L CB 1.145 43.244 42.059 0.067 0.000 1.193 572 L HN 0.678 nan 8.230 nan 0.000 0.425 573 E N 5.911 126.072 120.200 -0.066 0.000 2.113 573 E HA 0.457 4.641 4.350 -0.277 0.000 0.273 573 E C -1.372 175.168 176.600 -0.099 0.000 0.924 573 E CA -0.461 55.911 56.400 -0.047 0.000 0.764 573 E CB 0.853 30.515 29.700 -0.063 0.000 1.104 573 E HN 0.702 nan 8.360 nan 0.000 0.406 574 I N 3.141 123.667 120.570 -0.073 0.000 2.447 574 I HA 0.301 4.305 4.170 -0.277 0.000 0.287 574 I C 0.748 176.658 176.117 -0.344 0.000 1.023 574 I CA -0.727 60.398 61.300 -0.291 0.000 1.083 574 I CB 2.024 39.810 38.000 -0.357 0.000 1.245 574 I HN 0.825 nan 8.210 nan 0.000 0.434 575 G N 4.345 112.917 108.800 -0.380 0.000 2.421 575 G HA2 -0.099 3.695 3.960 -0.277 0.000 0.300 575 G HA3 -0.099 3.695 3.960 -0.277 0.000 0.300 575 G C 1.064 176.018 174.900 0.090 0.000 0.974 575 G CA 0.881 45.954 45.100 -0.046 0.000 1.062 575 G HN 1.550 nan 8.290 nan 0.000 0.514 576 G N -1.869 106.941 108.800 0.016 0.000 2.267 576 G HA2 -0.275 3.518 3.960 -0.277 0.000 0.257 576 G HA3 -0.275 3.518 3.960 -0.277 0.000 0.257 576 G C 0.586 175.456 174.900 -0.050 0.000 0.998 576 G CA 0.584 45.698 45.100 0.024 0.000 0.620 576 G HN 1.307 nan 8.290 nan 0.000 0.529 577 L N 0.801 121.943 121.223 -0.135 0.000 2.371 577 L HA 0.536 4.710 4.340 -0.277 0.000 0.272 577 L C 0.365 177.012 176.870 -0.371 0.000 1.124 577 L CA -0.269 54.371 54.840 -0.332 0.000 0.816 577 L CB 0.985 42.731 42.059 -0.521 0.000 1.129 577 L HN 0.167 nan 8.230 nan 0.000 0.448 578 E N 2.864 122.772 120.200 -0.486 0.000 2.145 578 E HA 0.322 4.505 4.350 -0.277 0.000 0.262 578 E C -1.446 174.875 176.600 -0.466 0.000 0.883 578 E CA -0.355 55.850 56.400 -0.325 0.000 0.748 578 E CB 1.398 30.999 29.700 -0.165 0.000 1.140 578 E HN 0.293 nan 8.360 nan 0.000 0.417 579 F N 2.023 121.955 119.950 -0.030 0.000 2.291 579 F HA 0.092 4.450 4.527 -0.280 0.000 0.368 579 F C 1.527 177.369 175.800 0.070 0.000 1.085 579 F CA -0.451 57.554 58.000 0.008 0.000 1.165 579 F CB 0.980 39.966 39.000 -0.022 0.000 1.429 579 F HN 0.396 nan 8.300 nan 0.000 0.503 580 S N 1.045 116.860 115.700 0.191 0.000 2.481 580 S HA 0.202 4.506 4.470 -0.277 0.000 0.231 580 S C 0.837 175.566 174.600 0.216 0.000 0.996 580 S CA 0.274 58.576 58.200 0.169 0.000 0.942 580 S CB 0.069 63.345 63.200 0.127 0.000 0.768 580 S HN 0.467 nan 8.310 nan 0.000 0.520 581 A N 0.944 123.945 122.820 0.302 0.000 2.363 581 A HA 0.603 4.757 4.320 -0.277 0.000 0.296 581 A C -0.080 177.754 177.584 0.417 0.000 1.237 581 A CA -0.616 51.633 52.037 0.353 0.000 0.773 581 A CB 0.363 19.598 19.000 0.391 0.000 1.153 581 A HN 1.025 nan 8.150 nan 0.000 0.473 582 C N 0.530 120.016 119.300 0.310 0.000 3.104 582 C HA 0.439 4.733 4.460 -0.277 0.000 0.206 582 C C -2.946 172.172 174.990 0.214 0.000 1.429 582 C CA -1.718 57.452 59.018 0.254 0.000 1.105 582 C CB -0.454 27.469 27.740 0.306 0.000 1.904 582 C HN 0.537 nan 8.230 nan 0.000 0.626 583 P HA 0.276 nan 4.420 nan 0.000 0.262 583 P C -0.528 176.763 177.300 -0.014 0.000 1.182 583 P CA 1.072 64.104 63.100 -0.114 0.000 0.761 583 P CB 0.197 31.810 31.700 -0.144 0.000 0.795 584 F N -0.128 119.743 119.950 -0.130 0.000 2.588 584 F HA 0.800 5.162 4.527 -0.275 0.000 0.314 584 F C -0.470 175.230 175.800 -0.167 0.000 1.069 584 F CA -1.253 56.679 58.000 -0.114 0.000 0.931 584 F CB 1.571 40.382 39.000 -0.315 0.000 1.260 584 F HN 0.368 nan 8.300 nan 0.000 0.465 585 S N 0.097 115.873 115.700 0.126 0.000 2.564 585 S HA 0.942 5.245 4.470 -0.277 0.000 0.274 585 S C -0.711 173.832 174.600 -0.095 0.000 1.124 585 S CA -0.164 58.043 58.200 0.012 0.000 0.869 585 S CB 1.518 64.811 63.200 0.155 0.000 1.105 585 S HN 1.430 nan 8.310 nan 0.000 0.472 586 G N 0.087 108.782 108.800 -0.175 0.000 3.382 586 G HA2 0.746 4.539 3.960 -0.277 0.000 0.183 586 G HA3 0.746 4.539 3.960 -0.277 0.000 0.183 586 G C -1.451 173.424 174.900 -0.042 0.000 1.246 586 G CA -0.300 44.613 45.100 -0.311 0.000 0.828 586 G HN 1.146 nan 8.290 nan 0.000 0.728 587 W N -1.624 119.673 121.300 -0.005 0.000 3.075 587 W HA 0.779 5.272 4.660 -0.279 0.000 0.334 587 W C -1.572 174.945 176.519 -0.003 0.000 1.243 587 W CA -2.217 55.136 57.345 0.014 0.000 1.170 587 W CB 0.417 29.934 29.460 0.094 0.000 1.452 587 W HN 0.447 nan 8.180 nan 0.000 0.572 588 Y N 2.639 123.134 120.300 0.325 0.000 2.411 588 Y HA 0.229 4.612 4.550 -0.277 0.000 0.333 588 Y C 1.065 177.038 175.900 0.121 0.000 1.186 588 Y CA -0.575 57.591 58.100 0.109 0.000 1.381 588 Y CB 1.152 39.574 38.460 -0.063 0.000 1.273 588 Y HN 0.406 nan 8.280 nan 0.000 0.546 589 M N 2.634 122.386 119.600 0.254 0.000 2.216 589 M HA 0.275 4.589 4.480 -0.277 0.000 0.356 589 M C 1.184 177.486 176.300 0.004 0.000 1.205 589 M CA 0.183 55.565 55.300 0.136 0.000 1.122 589 M CB 1.116 33.773 32.600 0.095 0.000 1.571 589 M HN 0.897 nan 8.290 nan 0.000 0.464 590 G N 1.243 110.012 108.800 -0.052 0.000 2.469 590 G HA2 -0.266 3.528 3.960 -0.277 0.000 0.219 590 G HA3 -0.266 3.528 3.960 -0.277 0.000 0.219 590 G C 1.189 175.947 174.900 -0.237 0.000 1.150 590 G CA 1.543 46.530 45.100 -0.188 0.000 0.763 590 G HN 0.891 nan 8.290 nan 0.000 0.561 591 T N -0.651 113.808 114.554 -0.157 0.000 2.849 591 T HA -0.076 4.108 4.350 -0.277 0.000 0.270 591 T C 1.918 176.459 174.700 -0.265 0.000 1.066 591 T CA 1.671 63.634 62.100 -0.228 0.000 1.130 591 T CB -0.311 68.391 68.868 -0.277 0.000 0.864 591 T HN 0.528 nan 8.240 nan 0.000 0.481 592 E N 0.979 121.035 120.200 -0.239 0.000 2.085 592 E HA -0.074 4.109 4.350 -0.277 0.000 0.194 592 E C 2.117 178.413 176.600 -0.506 0.000 0.994 592 E CA 1.571 57.827 56.400 -0.241 0.000 0.801 592 E CB -0.348 29.347 29.700 -0.009 0.000 0.743 592 E HN 0.615 nan 8.360 nan 0.000 0.453 593 I N 0.240 120.324 120.570 -0.811 0.000 2.296 593 I HA -0.072 3.932 4.170 -0.277 0.000 0.242 593 I C 2.609 178.136 176.117 -0.983 0.000 1.087 593 I CA 1.045 61.591 61.300 -1.257 0.000 1.393 593 I CB -0.521 36.586 38.000 -1.487 0.000 1.093 593 I HN 0.104 nan 8.210 nan 0.000 0.421 594 G N 0.528 108.973 108.800 -0.592 0.000 2.422 594 G HA2 -0.098 3.696 3.960 -0.277 0.000 0.218 594 G HA3 -0.098 3.696 3.960 -0.277 0.000 0.218 594 G C 1.614 176.436 174.900 -0.131 0.000 1.140 594 G CA 0.880 45.827 45.100 -0.255 0.000 0.775 594 G HN 0.224 nan 8.290 nan 0.000 0.545 595 V N 0.073 119.869 119.914 -0.196 0.000 2.403 595 V HA 0.090 4.044 4.120 -0.277 0.000 0.239 595 V C 2.575 178.593 176.094 -0.127 0.000 1.041 595 V CA 1.529 63.746 62.300 -0.138 0.000 1.051 595 V CB -0.362 31.356 31.823 -0.175 0.000 0.704 595 V HN 0.320 nan 8.190 nan 0.000 0.472 596 R N 0.523 120.913 120.500 -0.183 0.000 2.055 596 R HA -0.100 4.074 4.340 -0.277 0.000 0.228 596 R C 2.214 178.450 176.300 -0.107 0.000 1.143 596 R CA 1.860 57.877 56.100 -0.138 0.000 0.945 596 R CB -0.264 29.951 30.300 -0.143 0.000 0.841 596 R HN 0.459 nan 8.270 nan 0.000 0.429 597 N N -0.220 118.322 118.700 -0.264 0.000 2.216 597 N HA -0.140 4.434 4.740 -0.277 0.000 0.183 597 N C 1.549 177.086 175.510 0.045 0.000 1.017 597 N CA 1.329 54.229 53.050 -0.250 0.000 0.861 597 N CB -0.239 37.688 38.487 -0.934 0.000 0.986 597 N HN 0.428 nan 8.380 nan 0.000 0.428 598 Y N -0.999 119.217 120.300 -0.140 0.000 2.448 598 Y HA 0.054 4.437 4.550 -0.278 0.000 0.289 598 Y C 1.755 177.702 175.900 0.078 0.000 1.114 598 Y CA 0.072 58.181 58.100 0.015 0.000 1.235 598 Y CB 0.413 38.858 38.460 -0.026 0.000 1.045 598 Y HN 0.075 nan 8.280 nan 0.000 0.554 599 C N -1.115 118.290 119.300 0.175 0.000 3.364 599 C HA 0.157 4.451 4.460 -0.277 0.000 0.340 599 C C 0.204 175.234 174.990 0.067 0.000 1.336 599 C CA -0.643 58.444 59.018 0.114 0.000 1.778 599 C CB -0.477 27.308 27.740 0.076 0.000 2.398 599 C HN 0.227 nan 8.230 nan 0.000 0.667 600 D N 2.294 122.724 120.400 0.050 0.000 2.525 600 D HA -0.009 4.465 4.640 -0.277 0.000 0.235 600 D C 0.999 177.331 176.300 0.054 0.000 1.137 600 D CA 0.530 54.550 54.000 0.033 0.000 0.868 600 D CB 0.472 41.288 40.800 0.026 0.000 1.180 600 D HN 0.234 nan 8.370 nan 0.000 0.465 601 N N 0.465 119.187 118.700 0.036 0.000 2.149 601 N HA -0.154 4.420 4.740 -0.277 0.000 0.188 601 N C 1.306 176.838 175.510 0.036 0.000 1.019 601 N CA 0.937 54.011 53.050 0.039 0.000 0.857 601 N CB -0.145 38.360 38.487 0.029 0.000 0.997 601 N HN 0.401 nan 8.380 nan 0.000 0.426 602 S N -0.216 115.504 115.700 0.032 0.000 2.671 602 S HA 0.251 4.554 4.470 -0.277 0.000 0.220 602 S C 1.010 175.629 174.600 0.032 0.000 0.951 602 S CA -0.321 57.896 58.200 0.027 0.000 0.932 602 S CB 0.549 63.765 63.200 0.027 0.000 0.777 602 S HN 0.009 nan 8.310 nan 0.000 0.508 603 R N 0.182 120.715 120.500 0.055 0.000 2.769 603 R HA 0.400 4.573 4.340 -0.277 0.000 0.117 603 R C 0.699 177.031 176.300 0.053 0.000 1.152 603 R CA -0.467 55.686 56.100 0.088 0.000 0.887 603 R CB -1.042 29.364 30.300 0.176 0.000 1.099 603 R HN 0.306 nan 8.270 nan 0.000 0.398 604 Y N 1.628 122.037 120.300 0.181 0.000 2.457 604 Y HA 0.042 4.425 4.550 -0.279 0.000 0.292 604 Y C 0.680 176.645 175.900 0.110 0.000 1.125 604 Y CA 0.973 59.176 58.100 0.172 0.000 1.254 604 Y CB -0.131 38.498 38.460 0.281 0.000 1.012 604 Y HN 0.526 nan 8.280 nan 0.000 0.555 605 N N 1.176 120.011 118.700 0.225 0.000 2.688 605 N HA -0.220 4.354 4.740 -0.277 0.000 0.258 605 N C 0.326 175.915 175.510 0.131 0.000 1.016 605 N CA 0.435 53.570 53.050 0.142 0.000 0.747 605 N CB -1.017 37.524 38.487 0.090 0.000 0.895 605 N HN 0.623 nan 8.380 nan 0.000 0.543 606 I N -2.761 117.895 120.570 0.143 0.000 3.928 606 I HA 0.100 4.104 4.170 -0.277 0.000 0.335 606 I C 1.743 177.925 176.117 0.109 0.000 1.325 606 I CA -0.514 60.844 61.300 0.097 0.000 1.107 606 I CB -0.012 38.011 38.000 0.037 0.000 1.014 606 I HN 0.174 nan 8.210 nan 0.000 0.400 607 L N 1.140 122.450 121.223 0.145 0.000 1.989 607 L HA -0.167 4.007 4.340 -0.277 0.000 0.211 607 L C 2.700 179.719 176.870 0.249 0.000 1.071 607 L CA 1.821 56.776 54.840 0.192 0.000 0.749 607 L CB -0.417 41.742 42.059 0.167 0.000 0.890 607 L HN 0.366 nan 8.230 nan 0.000 0.431 608 E N -0.347 119.991 120.200 0.231 0.000 2.070 608 E HA -0.321 3.862 4.350 -0.277 0.000 0.197 608 E C 2.054 178.673 176.600 0.032 0.000 1.004 608 E CA 1.691 58.187 56.400 0.159 0.000 0.805 608 E CB -0.105 29.651 29.700 0.094 0.000 0.744 608 E HN 0.477 nan 8.360 nan 0.000 0.451 609 E N 0.301 120.512 120.200 0.017 0.000 2.077 609 E HA -0.160 4.024 4.350 -0.277 0.000 0.193 609 E C 2.179 178.727 176.600 -0.087 0.000 0.989 609 E CA 0.941 57.310 56.400 -0.052 0.000 0.800 609 E CB 0.227 29.899 29.700 -0.047 0.000 0.746 609 E HN 0.040 nan 8.360 nan 0.000 0.452 610 V N 1.068 120.983 119.914 0.002 0.000 2.307 610 V HA -0.252 3.701 4.120 -0.277 0.000 0.245 610 V C 2.409 178.504 176.094 0.001 0.000 1.045 610 V CA 1.758 64.088 62.300 0.051 0.000 1.024 610 V CB -0.731 31.229 31.823 0.230 0.000 0.651 610 V HN 0.378 nan 8.190 nan 0.000 0.449 611 A N -0.346 122.516 122.820 0.070 0.000 1.940 611 A HA -0.258 3.895 4.320 -0.277 0.000 0.219 611 A C 2.291 179.788 177.584 -0.146 0.000 1.176 611 A CA 2.047 54.116 52.037 0.053 0.000 0.631 611 A CB -0.458 18.672 19.000 0.216 0.000 0.814 611 A HN 0.543 nan 8.150 nan 0.000 0.446 612 K N -0.373 119.902 120.400 -0.209 0.000 2.032 612 K HA -0.145 4.008 4.320 -0.277 0.000 0.209 612 K C 2.073 178.449 176.600 -0.373 0.000 1.048 612 K CA 1.497 57.620 56.287 -0.274 0.000 0.927 612 K CB -0.132 32.223 32.500 -0.242 0.000 0.712 612 K HN 0.225 nan 8.250 nan 0.000 0.441 613 K N 0.468 120.545 120.400 -0.539 0.000 2.097 613 K HA -0.060 4.094 4.320 -0.277 0.000 0.206 613 K C 1.920 177.948 176.600 -0.954 0.000 1.049 613 K CA 1.293 56.981 56.287 -0.998 0.000 0.933 613 K CB -0.065 31.407 32.500 -1.712 0.000 0.717 613 K HN 0.252 nan 8.250 nan 0.000 0.442 614 M N 0.080 119.340 119.600 -0.567 0.000 2.619 614 M HA -0.083 4.231 4.480 -0.277 0.000 0.251 614 M C -0.256 175.924 176.300 -0.200 0.000 1.106 614 M CA 0.434 55.553 55.300 -0.301 0.000 1.086 614 M CB -0.217 32.313 32.600 -0.116 0.000 1.465 614 M HN 0.064 nan 8.290 nan 0.000 0.506 615 D N 1.443 121.703 120.400 -0.234 0.000 2.689 615 D HA -0.150 4.324 4.640 -0.277 0.000 0.237 615 D C -0.867 175.367 176.300 -0.109 0.000 1.148 615 D CA 0.367 54.265 54.000 -0.170 0.000 0.656 615 D CB -0.811 39.903 40.800 -0.144 0.000 1.050 615 D HN 0.290 nan 8.370 nan 0.000 0.426 616 L N -0.082 121.080 121.223 -0.101 0.000 2.439 616 L HA 0.326 4.500 4.340 -0.277 0.000 0.261 616 L C 0.978 177.773 176.870 -0.125 0.000 1.153 616 L CA -0.643 54.170 54.840 -0.046 0.000 0.808 616 L CB 0.492 42.588 42.059 0.062 0.000 1.126 616 L HN 0.057 nan 8.230 nan 0.000 0.460 617 D N 1.730 122.088 120.400 -0.070 0.000 2.359 617 D HA 0.137 4.610 4.640 -0.277 0.000 0.250 617 D C 0.384 176.548 176.300 -0.226 0.000 1.264 617 D CA 0.296 54.230 54.000 -0.110 0.000 0.911 617 D CB 0.667 41.453 40.800 -0.024 0.000 1.056 617 D HN 0.357 nan 8.370 nan 0.000 0.499 618 M N 2.683 121.996 119.600 -0.478 0.000 2.453 618 M HA 0.169 4.483 4.480 -0.277 0.000 0.239 618 M C 1.661 177.744 176.300 -0.362 0.000 1.151 618 M CA -0.117 54.620 55.300 -0.938 0.000 0.989 618 M CB 0.401 32.259 32.600 -1.235 0.000 1.548 618 M HN 0.264 nan 8.290 nan 0.000 0.479 619 R N 1.476 121.883 120.500 -0.156 0.000 2.115 619 R HA -0.042 4.132 4.340 -0.277 0.000 0.230 619 R C -0.083 176.246 176.300 0.049 0.000 1.111 619 R CA 0.983 57.054 56.100 -0.048 0.000 0.976 619 R CB 0.035 30.314 30.300 -0.036 0.000 0.870 619 R HN 0.336 nan 8.270 nan 0.000 0.445 620 K N -1.075 119.399 120.400 0.122 0.000 2.464 620 K HA 0.226 4.379 4.320 -0.277 0.000 0.253 620 K C 0.439 177.207 176.600 0.280 0.000 0.933 620 K CA -0.473 55.913 56.287 0.165 0.000 0.801 620 K CB 1.753 34.312 32.500 0.099 0.000 1.271 620 K HN -0.171 nan 8.250 nan 0.000 0.430 621 T N -2.164 112.517 114.554 0.211 0.000 2.833 621 T HA -0.223 3.961 4.350 -0.277 0.000 0.269 621 T C 1.725 176.459 174.700 0.058 0.000 1.054 621 T CA 1.673 63.847 62.100 0.124 0.000 1.135 621 T CB -0.512 68.374 68.868 0.031 0.000 0.869 621 T HN 0.614 nan 8.240 nan 0.000 0.466 622 S N 2.010 117.757 115.700 0.077 0.000 2.555 622 S HA -0.030 4.274 4.470 -0.277 0.000 0.230 622 S C 2.096 176.737 174.600 0.068 0.000 0.978 622 S CA 0.678 58.908 58.200 0.050 0.000 0.934 622 S CB -0.781 62.444 63.200 0.043 0.000 0.766 622 S HN 0.756 nan 8.310 nan 0.000 0.533 623 S N 2.013 117.789 115.700 0.126 0.000 2.555 623 S HA 0.147 4.451 4.470 -0.277 0.000 0.230 623 S C 0.961 175.635 174.600 0.123 0.000 0.978 623 S CA 0.256 58.541 58.200 0.141 0.000 0.934 623 S CB -1.106 62.214 63.200 0.199 0.000 0.766 623 S HN 0.665 nan 8.310 nan 0.000 0.533 624 L N 0.595 121.849 121.223 0.051 0.000 3.678 624 L HA -0.184 3.990 4.340 -0.277 0.000 0.425 624 L C 1.620 178.488 176.870 -0.003 0.000 1.240 624 L CA 0.707 55.523 54.840 -0.041 0.000 0.876 624 L CB -2.623 39.427 42.059 -0.015 0.000 1.766 624 L HN 0.734 nan 8.230 nan 0.000 0.917 625 W N -0.034 121.280 121.300 0.023 0.000 2.388 625 W HA -0.123 4.370 4.660 -0.278 0.000 0.294 625 W C 1.778 178.317 176.519 0.034 0.000 1.212 625 W CA 1.189 58.549 57.345 0.026 0.000 1.271 625 W CB -0.657 28.810 29.460 0.012 0.000 1.126 625 W HN 0.248 nan 8.180 nan 0.000 0.535 626 K N 1.108 121.046 120.400 -0.769 0.000 2.063 626 K HA -0.188 3.966 4.320 -0.277 0.000 0.208 626 K C 1.527 178.000 176.600 -0.212 0.000 1.048 626 K CA 2.539 58.434 56.287 -0.653 0.000 0.928 626 K CB -0.326 31.647 32.500 -0.878 0.000 0.713 626 K HN 0.066 nan 8.250 nan 0.000 0.442 627 D N 0.202 120.497 120.400 -0.176 0.000 2.144 627 D HA -0.130 4.343 4.640 -0.277 0.000 0.200 627 D C 1.970 178.284 176.300 0.024 0.000 0.978 627 D CA 0.909 54.870 54.000 -0.065 0.000 0.833 627 D CB 0.066 40.830 40.800 -0.060 0.000 0.961 627 D HN 0.201 nan 8.370 nan 0.000 0.470 628 Q N 0.374 120.216 119.800 0.070 0.000 2.020 628 Q HA -0.111 4.063 4.340 -0.277 0.000 0.202 628 Q C 2.391 178.496 176.000 0.176 0.000 0.982 628 Q CA 1.345 57.228 55.803 0.133 0.000 0.838 628 Q CB -0.246 28.589 28.738 0.162 0.000 0.899 628 Q HN 0.305 nan 8.270 nan 0.000 0.423 629 A N 1.140 124.079 122.820 0.199 0.000 1.908 629 A HA -0.208 3.945 4.320 -0.277 0.000 0.218 629 A C 2.095 179.804 177.584 0.208 0.000 1.181 629 A CA 1.374 53.554 52.037 0.239 0.000 0.627 629 A CB -0.750 18.411 19.000 0.269 0.000 0.818 629 A HN 0.346 nan 8.150 nan 0.000 0.445 630 L N 0.036 121.335 121.223 0.127 0.000 2.012 630 L HA -0.152 4.022 4.340 -0.277 0.000 0.210 630 L C 2.414 179.347 176.870 0.104 0.000 1.073 630 L CA 2.152 57.047 54.840 0.091 0.000 0.748 630 L CB -0.609 41.459 42.059 0.014 0.000 0.891 630 L HN 0.169 nan 8.230 nan 0.000 0.431 631 V N -0.143 119.835 119.914 0.106 0.000 2.332 631 V HA -0.251 3.703 4.120 -0.277 0.000 0.248 631 V C 2.668 178.851 176.094 0.148 0.000 1.055 631 V CA 1.892 64.258 62.300 0.110 0.000 1.038 631 V CB -0.743 31.146 31.823 0.110 0.000 0.651 631 V HN 0.474 nan 8.190 nan 0.000 0.450 632 E N -0.054 120.279 120.200 0.222 0.000 2.072 632 E HA -0.147 4.037 4.350 -0.277 0.000 0.191 632 E C 2.176 178.932 176.600 0.259 0.000 0.985 632 E CA 1.263 57.855 56.400 0.320 0.000 0.801 632 E CB -0.361 29.608 29.700 0.448 0.000 0.750 632 E HN 0.573 nan 8.360 nan 0.000 0.452 633 I N 1.858 122.600 120.570 0.286 0.000 2.151 633 I HA -0.307 3.697 4.170 -0.277 0.000 0.243 633 I C 2.123 178.331 176.117 0.153 0.000 1.080 633 I CA 1.075 62.559 61.300 0.308 0.000 1.339 633 I CB -0.323 37.896 38.000 0.365 0.000 1.039 633 I HN 0.091 nan 8.210 nan 0.000 0.409 634 N N 0.629 119.387 118.700 0.098 0.000 2.309 634 N HA -0.088 4.486 4.740 -0.277 0.000 0.182 634 N C 1.977 177.488 175.510 0.002 0.000 1.018 634 N CA 1.202 54.269 53.050 0.028 0.000 0.876 634 N CB 0.002 38.499 38.487 0.016 0.000 0.972 634 N HN 0.377 nan 8.380 nan 0.000 0.434 635 I N 1.198 121.759 120.570 -0.015 0.000 2.252 635 I HA -0.214 3.790 4.170 -0.277 0.000 0.245 635 I C 2.357 178.368 176.117 -0.176 0.000 1.102 635 I CA 0.735 61.971 61.300 -0.107 0.000 1.385 635 I CB -0.104 37.783 38.000 -0.188 0.000 1.064 635 I HN 0.060 nan 8.210 nan 0.000 0.414 636 A N -0.028 122.655 122.820 -0.227 0.000 1.929 636 A HA -0.100 4.054 4.320 -0.277 0.000 0.216 636 A C 2.388 179.963 177.584 -0.015 0.000 1.176 636 A CA 1.173 53.044 52.037 -0.277 0.000 0.628 636 A CB -0.762 17.835 19.000 -0.672 0.000 0.816 636 A HN 0.212 nan 8.150 nan 0.000 0.444 637 V N 0.200 120.131 119.914 0.029 0.000 2.261 637 V HA -0.281 3.673 4.120 -0.277 0.000 0.246 637 V C 2.596 178.722 176.094 0.052 0.000 1.047 637 V CA 2.154 64.490 62.300 0.060 0.000 1.015 637 V CB -0.801 30.960 31.823 -0.103 0.000 0.642 637 V HN 0.579 nan 8.190 nan 0.000 0.446 638 L N -1.397 119.821 121.223 -0.009 0.000 2.017 638 L HA -0.234 3.940 4.340 -0.277 0.000 0.208 638 L C 2.485 179.406 176.870 0.085 0.000 1.073 638 L CA 2.154 57.001 54.840 0.012 0.000 0.745 638 L CB -0.770 41.290 42.059 0.001 0.000 0.894 638 L HN 0.421 nan 8.230 nan 0.000 0.432 639 Y N 0.564 120.831 120.300 -0.055 0.000 2.128 639 Y HA -0.311 4.073 4.550 -0.277 0.000 0.284 639 Y C 2.767 178.670 175.900 0.004 0.000 1.154 639 Y CA 1.892 59.949 58.100 -0.070 0.000 1.149 639 Y CB -0.299 38.049 38.460 -0.186 0.000 0.976 639 Y HN 0.087 nan 8.280 nan 0.000 0.505 640 S N 0.051 115.760 115.700 0.015 0.000 2.356 640 S HA -0.156 4.148 4.470 -0.277 0.000 0.223 640 S C 1.778 176.377 174.600 -0.002 0.000 1.032 640 S CA 1.404 59.594 58.200 -0.016 0.000 1.005 640 S CB -0.744 62.553 63.200 0.162 0.000 0.867 640 S HN 0.423 nan 8.310 nan 0.000 0.449 641 F N 2.136 122.043 119.950 -0.072 0.000 2.102 641 F HA -0.125 4.236 4.527 -0.278 0.000 0.298 641 F C 2.670 178.415 175.800 -0.091 0.000 1.105 641 F CA 1.173 59.146 58.000 -0.045 0.000 1.239 641 F CB -0.777 38.223 39.000 0.001 0.000 0.991 641 F HN 0.227 nan 8.300 nan 0.000 0.474 642 Q N -0.679 119.158 119.800 0.061 0.000 2.084 642 Q HA -0.165 4.009 4.340 -0.277 0.000 0.202 642 Q C 2.347 178.258 176.000 -0.149 0.000 0.978 642 Q CA 1.861 57.635 55.803 -0.048 0.000 0.844 642 Q CB -0.458 28.247 28.738 -0.056 0.000 0.898 642 Q HN 0.272 nan 8.270 nan 0.000 0.426 643 S N 1.117 116.643 115.700 -0.290 0.000 2.382 643 S HA -0.110 4.194 4.470 -0.277 0.000 0.228 643 S C 0.949 175.433 174.600 -0.193 0.000 1.027 643 S CA 1.173 59.180 58.200 -0.321 0.000 0.991 643 S CB -0.083 62.789 63.200 -0.545 0.000 0.823 643 S HN 0.322 nan 8.310 nan 0.000 0.469 644 D N 0.494 120.790 120.400 -0.173 0.000 2.328 644 D HA 0.152 4.626 4.640 -0.277 0.000 0.226 644 D C 0.289 176.520 176.300 -0.116 0.000 1.066 644 D CA 0.160 54.075 54.000 -0.142 0.000 0.861 644 D CB -0.105 40.589 40.800 -0.176 0.000 0.912 644 D HN 0.092 nan 8.370 nan 0.000 0.521 645 K N -0.138 120.204 120.400 -0.097 0.000 3.148 645 K HA -0.155 3.999 4.320 -0.277 0.000 0.267 645 K C -1.151 175.415 176.600 -0.056 0.000 0.996 645 K CA 0.163 56.409 56.287 -0.069 0.000 0.737 645 K CB -1.381 31.079 32.500 -0.067 0.000 1.308 645 K HN -0.015 nan 8.250 nan 0.000 0.470 646 V N 1.673 121.565 119.914 -0.036 0.000 2.370 646 V HA 0.229 4.182 4.120 -0.277 0.000 0.283 646 V C 0.595 176.765 176.094 0.127 0.000 1.023 646 V CA -0.671 61.637 62.300 0.013 0.000 0.857 646 V CB 1.768 33.526 31.823 -0.108 0.000 0.985 646 V HN 0.369 nan 8.190 nan 0.000 0.443 647 T N 6.517 121.100 114.554 0.048 0.000 2.891 647 T HA 0.272 4.456 4.350 -0.277 0.000 0.296 647 T C -0.240 174.540 174.700 0.132 0.000 1.025 647 T CA 1.019 63.085 62.100 -0.058 0.000 1.149 647 T CB -0.020 68.652 68.868 -0.326 0.000 1.007 647 T HN 0.591 nan 8.240 nan 0.000 0.528 648 I N 2.482 123.080 120.570 0.047 0.000 2.908 648 I HA 0.610 4.614 4.170 -0.277 0.000 0.300 648 I C -1.467 174.692 176.117 0.070 0.000 1.385 648 I CA -0.977 60.391 61.300 0.113 0.000 1.004 648 I CB 1.908 39.919 38.000 0.019 0.000 1.309 648 I HN 0.459 nan 8.210 nan 0.000 0.449 649 V N 5.326 125.339 119.914 0.166 0.000 2.604 649 V HA 0.517 4.471 4.120 -0.277 0.000 0.305 649 V C -1.079 175.069 176.094 0.090 0.000 1.043 649 V CA -0.252 62.134 62.300 0.143 0.000 0.888 649 V CB 2.150 34.133 31.823 0.267 0.000 0.995 649 V HN 0.877 nan 8.190 nan 0.000 0.429 650 D N 3.874 124.303 120.400 0.049 0.000 2.329 650 D HA 0.184 4.658 4.640 -0.277 0.000 0.246 650 D C 1.268 177.552 176.300 -0.026 0.000 1.111 650 D CA 0.082 54.087 54.000 0.009 0.000 0.941 650 D CB 0.505 41.279 40.800 -0.044 0.000 1.169 650 D HN 0.732 nan 8.370 nan 0.000 0.441 651 H N 0.307 119.311 119.070 -0.110 0.000 2.456 651 H HA -0.154 4.236 4.556 -0.277 0.000 0.296 651 H C 0.938 176.171 175.328 -0.157 0.000 1.079 651 H CA 1.309 57.259 56.048 -0.164 0.000 1.322 651 H CB -0.553 29.059 29.762 -0.251 0.000 1.388 651 H HN 0.533 nan 8.280 nan 0.000 0.538 652 H N 0.730 119.611 119.070 -0.316 0.000 2.299 652 H HA -0.072 4.318 4.556 -0.277 0.000 0.302 652 H C 2.506 177.816 175.328 -0.030 0.000 1.078 652 H CA 1.397 57.356 56.048 -0.149 0.000 1.323 652 H CB -0.227 29.416 29.762 -0.197 0.000 1.381 652 H HN 0.388 nan 8.280 nan 0.000 0.498 653 S N 0.551 116.307 115.700 0.092 0.000 2.356 653 S HA -0.137 4.167 4.470 -0.277 0.000 0.223 653 S C 2.436 177.106 174.600 0.117 0.000 1.032 653 S CA 1.242 59.498 58.200 0.092 0.000 1.005 653 S CB -0.320 62.924 63.200 0.073 0.000 0.867 653 S HN 0.475 nan 8.310 nan 0.000 0.449 654 A N 0.802 123.691 122.820 0.116 0.000 1.902 654 A HA -0.088 4.066 4.320 -0.277 0.000 0.217 654 A C 2.478 180.163 177.584 0.168 0.000 1.181 654 A CA 2.445 54.572 52.037 0.150 0.000 0.623 654 A CB -1.602 17.476 19.000 0.131 0.000 0.818 654 A HN 0.788 nan 8.150 nan 0.000 0.443 655 T N -2.553 112.086 114.554 0.141 0.000 2.904 655 T HA -0.076 4.108 4.350 -0.277 0.000 0.267 655 T C 1.742 176.575 174.700 0.222 0.000 1.059 655 T CA 1.250 63.457 62.100 0.178 0.000 1.137 655 T CB -0.273 68.668 68.868 0.121 0.000 0.879 655 T HN 0.545 nan 8.240 nan 0.000 0.467 656 E N 1.125 121.428 120.200 0.171 0.000 2.077 656 E HA -0.124 4.060 4.350 -0.277 0.000 0.193 656 E C 2.339 179.030 176.600 0.152 0.000 0.989 656 E CA 1.168 57.657 56.400 0.148 0.000 0.800 656 E CB -0.178 29.590 29.700 0.113 0.000 0.746 656 E HN 0.517 nan 8.360 nan 0.000 0.452 657 S N 0.200 116.001 115.700 0.167 0.000 2.368 657 S HA -0.137 4.167 4.470 -0.277 0.000 0.225 657 S C 1.491 176.214 174.600 0.205 0.000 1.030 657 S CA 0.948 59.246 58.200 0.164 0.000 0.999 657 S CB -0.377 62.925 63.200 0.169 0.000 0.844 657 S HN 0.360 nan 8.310 nan 0.000 0.459 658 F N 2.190 122.210 119.950 0.117 0.000 2.186 658 F HA -0.059 4.302 4.527 -0.277 0.000 0.299 658 F C 1.801 177.697 175.800 0.160 0.000 1.090 658 F CA 0.959 59.048 58.000 0.148 0.000 1.307 658 F CB -0.195 38.875 39.000 0.116 0.000 1.019 658 F HN 0.101 nan 8.300 nan 0.000 0.489 659 I N 0.555 121.199 120.570 0.122 0.000 2.202 659 I HA -0.270 3.734 4.170 -0.277 0.000 0.242 659 I C 2.448 178.540 176.117 -0.041 0.000 1.091 659 I CA 1.301 62.614 61.300 0.021 0.000 1.368 659 I CB -1.273 36.796 38.000 0.116 0.000 1.058 659 I HN 0.190 nan 8.210 nan 0.000 0.410 660 K N 0.155 120.565 120.400 0.018 0.000 2.020 660 K HA -0.302 3.852 4.320 -0.277 0.000 0.212 660 K C 2.314 178.909 176.600 -0.009 0.000 1.050 660 K CA 2.150 58.446 56.287 0.016 0.000 0.929 660 K CB -0.330 32.201 32.500 0.051 0.000 0.714 660 K HN 0.306 nan 8.250 nan 0.000 0.443 661 H N 0.632 119.631 119.070 -0.118 0.000 2.319 661 H HA -0.148 4.242 4.556 -0.277 0.000 0.299 661 H C 2.138 177.332 175.328 -0.223 0.000 1.092 661 H CA 2.494 58.452 56.048 -0.150 0.000 1.302 661 H CB -0.269 29.398 29.762 -0.157 0.000 1.373 661 H HN 0.220 nan 8.280 nan 0.000 0.497 662 M N 0.284 119.572 119.600 -0.520 0.000 2.082 662 M HA -0.217 4.097 4.480 -0.277 0.000 0.258 662 M C 1.927 178.164 176.300 -0.104 0.000 1.069 662 M CA 2.386 57.420 55.300 -0.443 0.000 1.102 662 M CB -0.091 32.250 32.600 -0.432 0.000 1.336 662 M HN 0.465 nan 8.290 nan 0.000 0.404 663 E N 0.205 120.355 120.200 -0.083 0.000 2.118 663 E HA -0.205 3.979 4.350 -0.277 0.000 0.195 663 E C 1.731 178.325 176.600 -0.010 0.000 0.992 663 E CA 1.371 57.761 56.400 -0.015 0.000 0.804 663 E CB -0.314 29.361 29.700 -0.042 0.000 0.741 663 E HN 0.601 nan 8.360 nan 0.000 0.458 664 N N 1.023 119.678 118.700 -0.074 0.000 2.043 664 N HA -0.164 4.410 4.740 -0.277 0.000 0.193 664 N C 1.674 177.123 175.510 -0.101 0.000 1.037 664 N CA 1.008 54.018 53.050 -0.067 0.000 0.851 664 N CB -0.190 38.268 38.487 -0.048 0.000 1.027 664 N HN 0.193 nan 8.380 nan 0.000 0.422 665 E N 0.137 120.193 120.200 -0.240 0.000 2.110 665 E HA -0.152 4.032 4.350 -0.277 0.000 0.193 665 E C 1.953 178.420 176.600 -0.221 0.000 0.988 665 E CA 0.730 56.957 56.400 -0.289 0.000 0.804 665 E CB -0.424 28.978 29.700 -0.496 0.000 0.745 665 E HN 0.507 nan 8.360 nan 0.000 0.458 666 Y N 1.550 121.754 120.300 -0.161 0.000 2.145 666 Y HA -0.210 4.174 4.550 -0.277 0.000 0.286 666 Y C 2.672 178.524 175.900 -0.079 0.000 1.145 666 Y CA 2.155 60.194 58.100 -0.102 0.000 1.148 666 Y CB -0.089 38.320 38.460 -0.086 0.000 0.981 666 Y HN 0.101 nan 8.280 nan 0.000 0.507 667 R N -0.686 119.858 120.500 0.074 0.000 2.119 667 R HA -0.046 4.128 4.340 -0.277 0.000 0.222 667 R C 2.196 178.494 176.300 -0.003 0.000 1.088 667 R CA 1.449 57.569 56.100 0.034 0.000 0.984 667 R CB -1.297 29.019 30.300 0.026 0.000 0.884 667 R HN 0.493 nan 8.270 nan 0.000 0.447 668 C N -0.927 118.359 119.300 -0.023 0.000 2.527 668 C HA 0.357 4.651 4.460 -0.277 0.000 0.280 668 C C 2.368 177.330 174.990 -0.047 0.000 1.353 668 C CA -0.122 58.882 59.018 -0.023 0.000 1.749 668 C CB -0.212 27.526 27.740 -0.003 0.000 2.088 668 C HN 0.480 nan 8.230 nan 0.000 0.508 669 R N 0.246 120.692 120.500 -0.090 0.000 2.344 669 R HA 0.299 4.473 4.340 -0.277 0.000 0.209 669 R C 1.575 177.784 176.300 -0.152 0.000 0.886 669 R CA 0.877 56.906 56.100 -0.119 0.000 1.040 669 R CB 0.351 30.553 30.300 -0.163 0.000 1.114 669 R HN 0.721 nan 8.270 nan 0.000 0.547 670 G N -0.114 108.588 108.800 -0.164 0.000 2.141 670 G HA2 -0.174 3.620 3.960 -0.277 0.000 0.242 670 G HA3 -0.174 3.620 3.960 -0.277 0.000 0.242 670 G C 0.097 174.791 174.900 -0.343 0.000 0.982 670 G CA 0.054 45.047 45.100 -0.179 0.000 0.662 670 G HN 0.767 nan 8.290 nan 0.000 0.527 671 G N -2.411 106.026 108.800 -0.605 0.000 2.321 671 G HA2 0.546 4.339 3.960 -0.277 0.000 0.298 671 G HA3 0.546 4.339 3.960 -0.277 0.000 0.298 671 G C -0.946 173.531 174.900 -0.704 0.000 1.385 671 G CA 0.338 44.863 45.100 -0.958 0.000 0.856 671 G HN 1.813 nan 8.290 nan 0.000 0.584 672 C N 2.223 121.185 119.300 -0.564 0.000 2.982 672 C HA 0.623 4.917 4.460 -0.277 0.000 0.372 672 C C -2.550 172.317 174.990 -0.206 0.000 1.061 672 C CA -1.178 57.651 59.018 -0.315 0.000 1.309 672 C CB 0.750 28.319 27.740 -0.284 0.000 1.766 672 C HN 0.661 nan 8.230 nan 0.000 0.504 673 P HA 0.374 nan 4.420 nan 0.000 0.267 673 P C -0.539 176.649 177.300 -0.187 0.000 1.209 673 P CA 0.728 63.445 63.100 -0.638 0.000 0.763 673 P CB 0.908 32.041 31.700 -0.943 0.000 0.816 674 A N 2.614 125.404 122.820 -0.050 0.000 2.488 674 A HA 0.437 4.590 4.320 -0.277 0.000 0.298 674 A C -1.123 176.524 177.584 0.106 0.000 1.044 674 A CA -0.538 51.563 52.037 0.107 0.000 0.693 674 A CB 1.365 20.565 19.000 0.333 0.000 1.272 674 A HN 0.431 nan 8.150 nan 0.000 0.402 675 D N 1.910 122.363 120.400 0.088 0.000 2.473 675 D HA 0.138 4.612 4.640 -0.277 0.000 0.226 675 D C 0.775 177.222 176.300 0.245 0.000 1.089 675 D CA -0.575 53.511 54.000 0.143 0.000 0.883 675 D CB 0.263 41.093 40.800 0.049 0.000 1.029 675 D HN 0.595 nan 8.370 nan 0.000 0.517 676 W N 3.943 125.287 121.300 0.073 0.000 2.305 676 W HA -0.278 4.216 4.660 -0.277 0.000 0.308 676 W C 1.531 178.092 176.519 0.069 0.000 1.226 676 W CA 1.246 58.622 57.345 0.051 0.000 1.253 676 W CB 0.100 29.569 29.460 0.014 0.000 1.146 676 W HN 0.296 nan 8.180 nan 0.000 0.507 677 V N -0.435 119.821 119.914 0.570 0.000 2.392 677 V HA -0.320 3.634 4.120 -0.277 0.000 0.249 677 V C 1.486 177.709 176.094 0.215 0.000 1.059 677 V CA 2.159 64.731 62.300 0.454 0.000 1.051 677 V CB -0.926 31.163 31.823 0.444 0.000 0.658 677 V HN 0.323 nan 8.190 nan 0.000 0.455 678 W N -1.624 119.679 121.300 0.005 0.000 2.762 678 W HA 0.273 4.766 4.660 -0.278 0.000 0.265 678 W C 2.128 178.556 176.519 -0.153 0.000 1.263 678 W CA -0.183 57.131 57.345 -0.053 0.000 1.411 678 W CB -0.089 29.361 29.460 -0.016 0.000 1.065 678 W HN 0.074 nan 8.180 nan 0.000 0.609 679 I N -0.094 120.467 120.570 -0.015 0.000 2.353 679 I HA -0.073 3.931 4.170 -0.277 0.000 0.248 679 I C 0.679 176.607 176.117 -0.314 0.000 1.119 679 I CA 0.792 61.951 61.300 -0.236 0.000 1.417 679 I CB -1.489 36.304 38.000 -0.345 0.000 1.078 679 I HN -0.413 nan 8.210 nan 0.000 0.421 680 V N 4.083 123.717 119.914 -0.467 0.000 2.485 680 V HA 0.062 4.016 4.120 -0.277 0.000 0.287 680 V C -1.851 174.063 176.094 -0.300 0.000 1.022 680 V CA -0.986 61.010 62.300 -0.507 0.000 1.067 680 V CB 0.024 31.254 31.823 -0.989 0.000 0.967 680 V HN 0.127 nan 8.190 nan 0.000 0.479 681 P HA 0.115 nan 4.420 nan 0.000 0.269 681 P C -1.951 175.217 177.300 -0.219 0.000 1.217 681 P CA -1.010 61.969 63.100 -0.202 0.000 0.783 681 P CB 0.033 31.619 31.700 -0.190 0.000 0.898 682 P HA 0.065 nan 4.420 nan 0.000 0.253 682 P C -0.109 177.071 177.300 -0.198 0.000 1.260 682 P CA 0.897 63.876 63.100 -0.202 0.000 0.800 682 P CB 0.011 31.588 31.700 -0.204 0.000 1.162 683 M N -4.547 114.896 119.600 -0.261 0.000 2.531 683 M HA 0.534 4.848 4.480 -0.277 0.000 0.286 683 M C -0.353 175.819 176.300 -0.213 0.000 1.232 683 M CA -0.619 54.542 55.300 -0.232 0.000 0.877 683 M CB 1.949 34.390 32.600 -0.266 0.000 1.726 683 M HN -0.359 nan 8.290 nan 0.000 0.463 684 S N 0.522 116.154 115.700 -0.113 0.000 3.581 684 S HA -0.180 4.123 4.470 -0.277 0.000 0.354 684 S C 1.087 175.654 174.600 -0.054 0.000 1.059 684 S CA 0.876 59.050 58.200 -0.043 0.000 1.060 684 S CB -1.919 61.323 63.200 0.069 0.000 0.908 684 S HN 1.183 nan 8.310 nan 0.000 0.475 685 G N 1.571 110.314 108.800 -0.094 0.000 2.529 685 G HA2 -0.298 3.495 3.960 -0.277 0.000 0.219 685 G HA3 -0.298 3.495 3.960 -0.277 0.000 0.219 685 G C 1.422 176.246 174.900 -0.128 0.000 1.177 685 G CA 1.424 46.490 45.100 -0.056 0.000 0.773 685 G HN 0.773 nan 8.290 nan 0.000 0.573 686 S N 0.605 115.994 115.700 -0.519 0.000 2.419 686 S HA -0.078 4.226 4.470 -0.277 0.000 0.233 686 S C 2.248 176.770 174.600 -0.130 0.000 1.016 686 S CA 1.294 58.977 58.200 -0.862 0.000 0.974 686 S CB -0.363 62.331 63.200 -0.843 0.000 0.786 686 S HN 0.593 nan 8.310 nan 0.000 0.492 687 I N 0.635 121.197 120.570 -0.013 0.000 3.793 687 I HA 0.261 4.265 4.170 -0.277 0.000 0.315 687 I C 0.555 176.790 176.117 0.196 0.000 1.275 687 I CA -0.184 61.182 61.300 0.110 0.000 1.214 687 I CB -0.451 37.615 38.000 0.110 0.000 1.018 687 I HN 0.171 nan 8.210 nan 0.000 0.439 688 T N -1.269 113.400 114.554 0.192 0.000 2.928 688 T HA 0.437 4.621 4.350 -0.277 0.000 0.284 688 T C -1.529 173.319 174.700 0.246 0.000 1.008 688 T CA -1.853 60.374 62.100 0.212 0.000 1.057 688 T CB 1.423 70.374 68.868 0.139 0.000 1.018 688 T HN -0.030 nan 8.240 nan 0.000 0.493 689 P HA 0.020 nan 4.420 nan 0.000 0.237 689 P C 1.510 178.971 177.300 0.269 0.000 1.178 689 P CA 0.331 63.580 63.100 0.247 0.000 0.766 689 P CB -0.267 31.545 31.700 0.186 0.000 0.876 690 V N -4.938 115.107 119.914 0.220 0.000 2.951 690 V HA -0.058 3.896 4.120 -0.277 0.000 0.255 690 V C 2.266 178.443 176.094 0.138 0.000 1.088 690 V CA 0.491 62.893 62.300 0.169 0.000 1.109 690 V CB -1.971 29.882 31.823 0.051 0.000 0.724 690 V HN -0.124 nan 8.190 nan 0.000 0.471 691 F N 2.375 122.332 119.950 0.012 0.000 2.126 691 F HA -0.160 4.201 4.527 -0.277 0.000 0.299 691 F C 2.200 178.120 175.800 0.201 0.000 1.096 691 F CA 2.427 60.425 58.000 -0.004 0.000 1.255 691 F CB -0.245 38.683 39.000 -0.120 0.000 0.997 691 F HN 0.283 nan 8.300 nan 0.000 0.479 692 H N -1.631 117.741 119.070 0.504 0.000 2.539 692 H HA 0.131 4.521 4.556 -0.277 0.000 0.267 692 H C 0.300 175.872 175.328 0.408 0.000 0.982 692 H CA 0.112 56.430 56.048 0.451 0.000 1.146 692 H CB -0.128 29.903 29.762 0.449 0.000 1.382 692 H HN 0.114 nan 8.280 nan 0.000 0.577 693 Q N 2.151 122.210 119.800 0.431 0.000 2.337 693 Q HA 0.086 4.260 4.340 -0.277 0.000 0.255 693 Q C -0.604 175.622 176.000 0.378 0.000 0.997 693 Q CA -0.182 55.827 55.803 0.343 0.000 0.925 693 Q CB 0.279 29.192 28.738 0.291 0.000 1.212 693 Q HN 0.371 nan 8.270 nan 0.000 0.436 694 E N 3.407 123.787 120.200 0.300 0.000 2.413 694 E HA 0.170 4.354 4.350 -0.277 0.000 0.263 694 E C -0.461 176.281 176.600 0.237 0.000 1.015 694 E CA 0.435 56.978 56.400 0.237 0.000 0.916 694 E CB 0.705 30.524 29.700 0.198 0.000 0.947 694 E HN 0.596 nan 8.360 nan 0.000 0.440 695 M N 2.278 122.025 119.600 0.246 0.000 2.572 695 M HA 0.416 4.730 4.480 -0.277 0.000 0.299 695 M C -1.095 175.330 176.300 0.207 0.000 1.205 695 M CA -0.701 54.758 55.300 0.265 0.000 0.876 695 M CB 1.742 34.541 32.600 0.331 0.000 1.728 695 M HN 0.232 nan 8.290 nan 0.000 0.458 696 L N 1.567 122.924 121.223 0.222 0.000 2.313 696 L HA 0.512 4.686 4.340 -0.277 0.000 0.283 696 L C -0.547 176.424 176.870 0.168 0.000 1.013 696 L CA -0.426 54.548 54.840 0.224 0.000 0.816 696 L CB 1.587 43.834 42.059 0.313 0.000 1.236 696 L HN 0.695 nan 8.230 nan 0.000 0.419 697 N N 3.088 121.880 118.700 0.154 0.000 2.424 697 N HA 0.536 5.109 4.740 -0.277 0.000 0.271 697 N C -1.705 173.898 175.510 0.155 0.000 0.985 697 N CA -0.389 52.691 53.050 0.050 0.000 0.921 697 N CB 1.278 39.798 38.487 0.056 0.000 1.149 697 N HN 0.505 nan 8.380 nan 0.000 0.492 698 Y N 0.290 120.607 120.300 0.028 0.000 2.656 698 Y HA 0.493 4.877 4.550 -0.277 0.000 0.334 698 Y C -1.293 174.610 175.900 0.005 0.000 1.179 698 Y CA -1.350 56.763 58.100 0.022 0.000 1.050 698 Y CB 0.803 39.286 38.460 0.039 0.000 1.308 698 Y HN 0.159 nan 8.280 nan 0.000 0.456 699 R N 2.633 123.242 120.500 0.182 0.000 2.215 699 R HA 0.561 4.735 4.340 -0.277 0.000 0.336 699 R C -1.288 175.080 176.300 0.112 0.000 0.996 699 R CA -0.547 55.599 56.100 0.076 0.000 0.847 699 R CB 1.218 31.548 30.300 0.051 0.000 1.127 699 R HN 0.721 nan 8.270 nan 0.000 0.465 700 L N 0.927 122.184 121.223 0.057 0.000 2.334 700 L HA 0.525 4.699 4.340 -0.277 0.000 0.270 700 L C 0.599 177.474 176.870 0.008 0.000 1.018 700 L CA -0.717 54.157 54.840 0.056 0.000 0.811 700 L CB 2.038 44.127 42.059 0.050 0.000 1.271 700 L HN 0.415 nan 8.230 nan 0.000 0.443 701 T N 1.105 115.675 114.554 0.025 0.000 2.887 701 T HA 0.528 4.712 4.350 -0.277 0.000 0.288 701 T C -2.578 172.159 174.700 0.063 0.000 1.021 701 T CA -1.706 60.404 62.100 0.016 0.000 1.000 701 T CB 1.912 70.798 68.868 0.030 0.000 1.034 701 T HN 0.227 nan 8.240 nan 0.000 0.467 702 P HA 0.248 nan 4.420 nan 0.000 0.269 702 P C -1.173 176.029 177.300 -0.164 0.000 1.217 702 P CA -0.136 62.919 63.100 -0.075 0.000 0.783 702 P CB 0.451 32.088 31.700 -0.105 0.000 0.898 703 S N -0.021 115.529 115.700 -0.249 0.000 2.607 703 S HA 0.678 4.981 4.470 -0.277 0.000 0.273 703 S C -1.207 173.137 174.600 -0.427 0.000 1.148 703 S CA -0.830 57.207 58.200 -0.271 0.000 0.833 703 S CB 0.776 63.900 63.200 -0.127 0.000 1.130 703 S HN 0.128 nan 8.310 nan 0.000 0.470 704 F N 1.165 121.040 119.950 -0.124 0.000 2.404 704 F HA 0.654 5.014 4.527 -0.278 0.000 0.339 704 F C 0.852 176.551 175.800 -0.169 0.000 1.105 704 F CA -0.312 57.611 58.000 -0.128 0.000 1.087 704 F CB 1.274 40.174 39.000 -0.168 0.000 1.143 704 F HN 0.475 nan 8.300 nan 0.000 0.491 705 E N 1.721 121.951 120.200 0.051 0.000 2.343 705 E HA 0.262 4.446 4.350 -0.277 0.000 0.270 705 E C -1.266 175.288 176.600 -0.077 0.000 0.895 705 E CA -0.925 55.437 56.400 -0.063 0.000 0.767 705 E CB 2.000 31.700 29.700 -0.001 0.000 1.248 705 E HN 0.478 nan 8.360 nan 0.000 0.440 706 Y N 1.100 121.416 120.300 0.026 0.000 2.357 706 Y HA 0.101 4.484 4.550 -0.278 0.000 0.340 706 Y C 1.154 177.047 175.900 -0.012 0.000 1.260 706 Y CA 0.211 58.312 58.100 0.002 0.000 1.425 706 Y CB 0.803 39.252 38.460 -0.018 0.000 1.326 706 Y HN 0.313 nan 8.280 nan 0.000 0.580 707 Q N 1.334 121.225 119.800 0.151 0.000 2.482 707 Q HA 0.536 4.710 4.340 -0.277 0.000 0.286 707 Q C -3.121 172.847 176.000 -0.053 0.000 1.007 707 Q CA -2.334 53.487 55.803 0.030 0.000 0.801 707 Q CB 2.005 30.749 28.738 0.010 0.000 1.455 707 Q HN 0.294 nan 8.270 nan 0.000 0.398 708 P HA 0.141 nan 4.420 nan 0.000 0.275 708 P C -0.786 176.292 177.300 -0.370 0.000 1.228 708 P CA -0.167 62.803 63.100 -0.216 0.000 0.786 708 P CB 0.463 32.045 31.700 -0.197 0.000 0.927 709 D N 3.361 123.427 120.400 -0.557 0.000 2.533 709 D HA -0.032 4.442 4.640 -0.277 0.000 0.236 709 D C -1.051 174.597 176.300 -1.087 0.000 1.137 709 D CA -0.769 52.619 54.000 -1.021 0.000 0.867 709 D CB 0.374 40.191 40.800 -1.638 0.000 1.170 709 D HN 0.293 nan 8.370 nan 0.000 0.474 710 P HA -0.105 nan 4.420 nan 0.000 0.223 710 P C 1.373 178.121 177.300 -0.919 0.000 1.151 710 P CA 0.872 63.380 63.100 -0.987 0.000 0.787 710 P CB -0.078 30.786 31.700 -1.393 0.000 0.788 711 W N 0.715 121.536 121.300 -0.798 0.000 2.425 711 W HA 0.052 4.543 4.660 -0.282 0.000 0.277 711 W C 1.476 177.933 176.519 -0.103 0.000 1.231 711 W CA 0.497 57.627 57.345 -0.358 0.000 1.248 711 W CB -2.190 27.241 29.460 -0.048 0.000 1.117 711 W HN -0.190 nan 8.180 nan 0.000 0.568 712 N N 0.593 119.120 118.700 -0.287 0.000 2.331 712 N HA -0.091 4.483 4.740 -0.277 0.000 0.180 712 N C 1.371 176.808 175.510 -0.122 0.000 1.019 712 N CA 2.133 55.099 53.050 -0.140 0.000 0.881 712 N CB -0.540 37.798 38.487 -0.249 0.000 0.972 712 N HN 0.320 nan 8.380 nan 0.000 0.435 713 T N -1.082 113.354 114.554 -0.198 0.000 2.953 713 T HA -0.034 4.150 4.350 -0.277 0.000 0.247 713 T C 0.722 175.362 174.700 -0.100 0.000 1.029 713 T CA 0.184 62.199 62.100 -0.142 0.000 1.144 713 T CB -0.244 68.520 68.868 -0.172 0.000 0.870 713 T HN 0.231 nan 8.240 nan 0.000 0.446 714 H N 2.696 121.627 119.070 -0.232 0.000 2.848 714 H HA 0.381 4.773 4.556 -0.273 0.000 0.341 714 H C -0.403 174.702 175.328 -0.371 0.000 1.060 714 H CA -0.587 55.299 56.048 -0.270 0.000 1.444 714 H CB 0.355 29.974 29.762 -0.239 0.000 1.446 714 H HN 0.054 nan 8.280 nan 0.000 0.583 715 V N 3.229 122.610 119.914 -0.889 0.000 2.483 715 V HA 0.347 4.301 4.120 -0.277 0.000 0.295 715 V C -0.156 175.414 176.094 -0.873 0.000 1.035 715 V CA -1.159 60.739 62.300 -0.670 0.000 0.896 715 V CB 0.655 32.298 31.823 -0.301 0.000 0.986 715 V HN 0.698 nan 8.190 nan 0.000 0.447 716 W N 0.000 121.179 121.300 -0.201 0.000 2.388 716 W HA 0.000 4.487 4.660 -0.288 0.000 0.303 716 W CA 0.000 57.303 57.345 -0.071 0.000 1.226 716 W CB 0.000 29.476 29.460 0.026 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535