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 3nlr_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.487 176.300 0.312 0.000 0.893 299 R CA 0.000 56.284 56.100 0.306 0.000 0.921 299 R CB 0.000 30.409 30.300 0.182 0.000 0.687 300 F N 4.306 124.317 119.950 0.102 0.000 2.469 300 F HA 0.575 5.104 4.527 0.004 0.000 0.332 300 F C 0.083 175.927 175.800 0.073 0.000 1.103 300 F CA -0.714 57.357 58.000 0.118 0.000 0.979 300 F CB 1.532 40.571 39.000 0.065 0.000 1.137 300 F HN 0.168 nan 8.300 nan 0.000 0.463 301 L N 3.188 124.516 121.223 0.176 0.000 2.365 301 L HA 0.547 4.889 4.340 0.004 0.000 0.273 301 L C -0.629 176.300 176.870 0.097 0.000 1.000 301 L CA -0.913 53.951 54.840 0.041 0.000 0.819 301 L CB 2.326 44.263 42.059 -0.203 0.000 1.284 301 L HN 0.531 nan 8.230 nan 0.000 0.418 302 K N 2.145 122.589 120.400 0.074 0.000 2.164 302 K HA 0.692 5.015 4.320 0.004 0.000 0.258 302 K C -1.045 175.582 176.600 0.045 0.000 0.951 302 K CA -0.674 55.650 56.287 0.063 0.000 0.844 302 K CB 2.466 34.989 32.500 0.038 0.000 1.099 302 K HN 0.387 nan 8.250 nan 0.000 0.435 303 V N -0.752 119.169 119.914 0.012 0.000 2.656 303 V HA 0.585 4.708 4.120 0.004 0.000 0.307 303 V C -0.824 175.231 176.094 -0.065 0.000 1.051 303 V CA -0.941 61.363 62.300 0.006 0.000 0.893 303 V CB 1.608 33.441 31.823 0.017 0.000 0.999 303 V HN 0.750 nan 8.190 nan 0.000 0.426 304 K N 3.128 123.500 120.400 -0.046 0.000 2.259 304 K HA 0.466 4.788 4.320 0.004 0.000 0.249 304 K C -0.953 175.584 176.600 -0.105 0.000 0.942 304 K CA -0.722 55.448 56.287 -0.195 0.000 0.816 304 K CB 1.952 34.177 32.500 -0.459 0.000 1.155 304 K HN 0.885 nan 8.250 nan 0.000 0.428 305 N N 3.727 122.348 118.700 -0.131 0.000 2.437 305 N HA 0.101 4.844 4.740 0.004 0.000 0.259 305 N C -0.395 175.098 175.510 -0.029 0.000 0.983 305 N CA -0.308 52.763 53.050 0.035 0.000 0.937 305 N CB 0.466 38.978 38.487 0.042 0.000 1.122 305 N HN 0.655 nan 8.380 nan 0.000 0.499 306 W N 1.990 123.373 121.300 0.138 0.000 3.180 306 W HA 0.157 4.819 4.660 0.003 0.000 0.254 306 W C 1.936 178.522 176.519 0.112 0.000 1.318 306 W CA -0.192 57.230 57.345 0.127 0.000 1.608 306 W CB 0.361 29.918 29.460 0.161 0.000 1.124 306 W HN 0.656 nan 8.180 nan 0.000 0.694 307 E N -0.347 120.001 120.200 0.246 0.000 2.251 307 E HA -0.090 4.263 4.350 0.004 0.000 0.194 307 E C 1.817 178.435 176.600 0.029 0.000 0.964 307 E CA 1.576 58.021 56.400 0.075 0.000 0.868 307 E CB 0.202 29.858 29.700 -0.073 0.000 0.828 307 E HN 0.190 nan 8.360 nan 0.000 0.481 308 T N -2.585 111.981 114.554 0.020 0.000 3.044 308 T HA 0.121 4.473 4.350 0.004 0.000 0.260 308 T C 0.269 174.939 174.700 -0.050 0.000 1.019 308 T CA 0.320 62.412 62.100 -0.013 0.000 0.921 308 T CB 0.305 69.166 68.868 -0.011 0.000 1.053 308 T HN -0.000 nan 8.240 nan 0.000 0.533 309 D N 0.330 120.675 120.400 -0.091 0.000 3.067 309 D HA -0.129 4.514 4.640 0.004 0.000 0.216 309 D C -0.074 176.133 176.300 -0.156 0.000 1.162 309 D CA 0.569 54.467 54.000 -0.170 0.000 0.960 309 D CB -2.001 38.721 40.800 -0.132 0.000 1.129 309 D HN 0.458 nan 8.370 nan 0.000 0.408 310 V N 1.165 121.010 119.914 -0.114 0.000 2.485 310 V HA 0.079 4.202 4.120 0.004 0.000 0.287 310 V C 0.970 176.979 176.094 -0.142 0.000 1.022 310 V CA -0.021 62.215 62.300 -0.107 0.000 1.067 310 V CB 1.336 33.111 31.823 -0.081 0.000 0.967 310 V HN -0.062 nan 8.190 nan 0.000 0.479 311 V N 7.375 127.208 119.914 -0.135 0.000 2.472 311 V HA 0.501 4.624 4.120 0.004 0.000 0.290 311 V C 0.029 176.046 176.094 -0.128 0.000 1.037 311 V CA -0.486 61.732 62.300 -0.137 0.000 0.908 311 V CB 1.622 33.376 31.823 -0.115 0.000 0.985 311 V HN 0.621 nan 8.190 nan 0.000 0.454 312 L N 3.340 124.462 121.223 -0.168 0.000 2.354 312 L HA 0.629 4.972 4.340 0.004 0.000 0.269 312 L C -0.139 176.731 176.870 0.000 0.000 1.005 312 L CA -0.466 54.257 54.840 -0.196 0.000 0.819 312 L CB 2.505 44.162 42.059 -0.669 0.000 1.311 312 L HN 0.536 nan 8.230 nan 0.000 0.423 313 T N 0.216 114.875 114.554 0.176 0.000 2.758 313 T HA 0.200 4.552 4.350 0.004 0.000 0.285 313 T C -0.713 174.204 174.700 0.361 0.000 0.981 313 T CA -0.431 61.828 62.100 0.266 0.000 0.965 313 T CB 1.246 70.275 68.868 0.268 0.000 0.927 313 T HN 0.430 nan 8.240 nan 0.000 0.448 314 D N 2.523 123.105 120.400 0.303 0.000 2.280 314 D HA 0.206 4.849 4.640 0.004 0.000 0.236 314 D C 0.806 177.158 176.300 0.086 0.000 1.082 314 D CA -0.356 53.745 54.000 0.169 0.000 0.834 314 D CB 1.514 42.436 40.800 0.203 0.000 1.100 314 D HN 0.621 nan 8.370 nan 0.000 0.486 315 T N 1.004 115.491 114.554 -0.112 0.000 2.985 315 T HA -0.020 4.333 4.350 0.004 0.000 0.254 315 T C 1.766 176.243 174.700 -0.371 0.000 1.021 315 T CA -0.256 61.636 62.100 -0.347 0.000 0.957 315 T CB 0.150 68.674 68.868 -0.573 0.000 1.047 315 T HN 0.263 nan 8.240 nan 0.000 0.511 316 L N 2.875 123.957 121.223 -0.235 0.000 2.291 316 L HA 0.006 4.348 4.340 0.004 0.000 0.214 316 L C 2.495 179.104 176.870 -0.435 0.000 1.120 316 L CA 1.598 56.288 54.840 -0.249 0.000 0.799 316 L CB -0.806 41.180 42.059 -0.121 0.000 0.925 316 L HN 0.523 nan 8.230 nan 0.000 0.446 317 H N -1.101 117.551 119.070 -0.698 0.000 2.489 317 H HA -0.138 4.421 4.556 0.004 0.000 0.293 317 H C 2.001 176.970 175.328 -0.598 0.000 1.066 317 H CA 1.429 56.734 56.048 -1.238 0.000 1.305 317 H CB -0.850 28.284 29.762 -1.046 0.000 1.386 317 H HN 0.423 nan 8.280 nan 0.000 0.551 318 L N 0.511 121.087 121.223 -1.078 0.000 2.127 318 L HA -0.127 4.215 4.340 0.004 0.000 0.211 318 L C 1.751 178.401 176.870 -0.367 0.000 1.089 318 L CA 1.183 55.617 54.840 -0.677 0.000 0.757 318 L CB -0.269 41.432 42.059 -0.597 0.000 0.899 318 L HN 0.103 nan 8.230 nan 0.000 0.434 319 K N 0.206 120.415 120.400 -0.318 0.000 2.589 319 K HA 0.085 4.407 4.320 0.004 0.000 0.204 319 K C 0.492 177.014 176.600 -0.129 0.000 1.029 319 K CA 0.096 56.274 56.287 -0.181 0.000 1.177 319 K CB 0.028 32.443 32.500 -0.141 0.000 0.902 319 K HN 0.037 nan 8.250 nan 0.000 0.501 320 S N 0.963 116.565 115.700 -0.163 0.000 2.420 320 S HA 0.183 4.656 4.470 0.004 0.000 0.313 320 S C 1.083 175.664 174.600 -0.031 0.000 1.079 320 S CA -0.479 57.678 58.200 -0.070 0.000 1.104 320 S CB 0.747 63.890 63.200 -0.095 0.000 0.969 320 S HN 0.392 nan 8.310 nan 0.000 0.471 321 T N 3.723 118.277 114.554 -0.001 0.000 3.046 321 T HA 0.295 4.647 4.350 0.004 0.000 0.242 321 T C 1.045 175.756 174.700 0.018 0.000 1.018 321 T CA -0.107 61.995 62.100 0.003 0.000 1.131 321 T CB -0.597 68.274 68.868 0.004 0.000 0.904 321 T HN 0.532 nan 8.240 nan 0.000 0.459 322 L N 1.600 122.839 121.223 0.027 0.000 2.473 322 L HA 0.266 4.608 4.340 0.004 0.000 0.280 322 L C 0.557 177.451 176.870 0.039 0.000 1.266 322 L CA 0.087 54.945 54.840 0.030 0.000 0.824 322 L CB 0.005 42.081 42.059 0.028 0.000 1.091 322 L HN 0.336 nan 8.230 nan 0.000 0.534 323 E N -1.142 119.081 120.200 0.037 0.000 2.249 323 E HA 0.219 4.571 4.350 0.004 0.000 0.263 323 E C 0.310 176.939 176.600 0.048 0.000 0.950 323 E CA -0.137 56.288 56.400 0.043 0.000 0.827 323 E CB 1.679 31.401 29.700 0.035 0.000 1.220 323 E HN 0.708 nan 8.360 nan 0.000 0.411 324 T N -2.080 112.506 114.554 0.053 0.000 3.051 324 T HA 0.226 4.579 4.350 0.004 0.000 0.255 324 T C 1.374 176.102 174.700 0.046 0.000 1.085 324 T CA 0.468 62.601 62.100 0.054 0.000 1.109 324 T CB 0.210 69.118 68.868 0.066 0.000 0.921 324 T HN 0.782 nan 8.240 nan 0.000 0.488 325 G N 0.357 109.183 108.800 0.043 0.000 2.213 325 G HA2 -0.235 3.727 3.960 0.004 0.000 0.236 325 G HA3 -0.235 3.727 3.960 0.004 0.000 0.236 325 G C 0.269 175.194 174.900 0.042 0.000 0.991 325 G CA -0.188 44.937 45.100 0.042 0.000 0.629 325 G HN 0.739 nan 8.290 nan 0.000 0.517 326 C N 1.442 120.768 119.300 0.042 0.000 2.382 326 C HA 0.895 5.358 4.460 0.004 0.000 0.363 326 C C 1.038 176.050 174.990 0.035 0.000 1.213 326 C CA 0.519 59.560 59.018 0.039 0.000 2.363 326 C CB 1.023 28.785 27.740 0.036 0.000 2.397 326 C HN 0.958 nan 8.230 nan 0.000 0.573 327 T N -1.219 113.355 114.554 0.034 0.000 2.831 327 T HA 0.410 4.763 4.350 0.004 0.000 0.287 327 T C 0.211 174.902 174.700 -0.015 0.000 1.070 327 T CA -0.492 61.625 62.100 0.028 0.000 1.010 327 T CB 1.109 70.017 68.868 0.067 0.000 1.264 327 T HN 0.543 nan 8.240 nan 0.000 0.532 328 E N -0.677 119.474 120.200 -0.082 0.000 2.478 328 E HA 0.080 4.433 4.350 0.004 0.000 0.198 328 E C 0.896 177.304 176.600 -0.321 0.000 1.046 328 E CA 0.855 57.133 56.400 -0.204 0.000 0.870 328 E CB -0.295 29.240 29.700 -0.276 0.000 0.818 328 E HN 0.769 nan 8.360 nan 0.000 0.527 329 H N -1.156 117.920 119.070 0.011 0.000 2.740 329 H HA 0.435 4.994 4.556 0.004 0.000 0.265 329 H C -0.249 175.084 175.328 0.008 0.000 0.978 329 H CA -0.130 55.923 56.048 0.008 0.000 1.198 329 H CB 1.137 30.904 29.762 0.008 0.000 1.467 329 H HN -0.003 nan 8.280 nan 0.000 0.511 330 I N 0.288 120.913 120.570 0.092 0.000 2.722 330 I HA 0.213 4.386 4.170 0.004 0.000 0.292 330 I C -1.490 174.649 176.117 0.037 0.000 1.267 330 I CA -0.869 60.468 61.300 0.062 0.000 1.036 330 I CB 1.605 39.644 38.000 0.066 0.000 1.281 330 I HN 0.083 nan 8.210 nan 0.000 0.423 331 C N 7.830 127.146 119.300 0.027 0.000 2.281 331 C HA 0.564 5.026 4.460 0.004 0.000 0.325 331 C C 0.705 175.713 174.990 0.031 0.000 1.282 331 C CA -0.518 58.513 59.018 0.022 0.000 1.640 331 C CB 0.444 28.188 27.740 0.006 0.000 2.288 331 C HN 0.816 nan 8.230 nan 0.000 0.507 332 M N 4.930 124.554 119.600 0.040 0.000 2.673 332 M HA 0.202 4.684 4.480 0.004 0.000 0.334 332 M C 1.798 178.137 176.300 0.066 0.000 1.211 332 M CA 0.042 55.372 55.300 0.050 0.000 0.962 332 M CB -0.029 32.601 32.600 0.049 0.000 1.343 332 M HN 0.984 nan 8.290 nan 0.000 0.511 333 G N 1.506 110.344 108.800 0.062 0.000 2.532 333 G HA2 -0.229 3.734 3.960 0.004 0.000 0.222 333 G HA3 -0.229 3.734 3.960 0.004 0.000 0.222 333 G C 1.356 176.339 174.900 0.138 0.000 1.102 333 G CA 1.569 46.722 45.100 0.088 0.000 0.742 333 G HN 0.594 nan 8.290 nan 0.000 0.577 334 S N -0.616 115.156 115.700 0.120 0.000 2.593 334 S HA 0.419 4.891 4.470 0.004 0.000 0.236 334 S C 0.429 175.120 174.600 0.152 0.000 0.991 334 S CA -0.677 57.615 58.200 0.153 0.000 0.963 334 S CB 0.275 63.535 63.200 0.100 0.000 0.865 334 S HN 0.015 nan 8.310 nan 0.000 0.488 335 I N 2.657 123.305 120.570 0.131 0.000 2.396 335 I HA 0.192 4.364 4.170 0.004 0.000 0.289 335 I C 1.569 177.776 176.117 0.150 0.000 1.056 335 I CA -0.172 61.196 61.300 0.113 0.000 1.365 335 I CB 0.991 39.037 38.000 0.077 0.000 1.407 335 I HN 0.028 nan 8.210 nan 0.000 0.509 336 V N 7.508 127.517 119.914 0.159 0.000 2.358 336 V HA -0.131 3.992 4.120 0.004 0.000 0.246 336 V C 1.086 177.214 176.094 0.057 0.000 1.047 336 V CA 1.429 63.853 62.300 0.207 0.000 1.035 336 V CB -0.237 31.706 31.823 0.200 0.000 0.658 336 V HN 0.523 nan 8.190 nan 0.000 0.452 337 L N 1.295 122.526 121.223 0.013 0.000 2.408 337 L HA 0.411 4.754 4.340 0.004 0.000 0.257 337 L C -2.185 174.701 176.870 0.027 0.000 1.053 337 L CA -1.300 53.532 54.840 -0.013 0.000 0.922 337 L CB 0.950 42.971 42.059 -0.063 0.000 1.261 337 L HN 0.226 nan 8.230 nan 0.000 0.458 349 R N 2.253 122.753 120.500 0.000 0.000 2.797 349 R HA 0.824 5.167 4.340 0.004 0.000 0.251 349 R C -0.378 175.933 176.300 0.019 0.000 1.107 349 R CA -0.503 55.603 56.100 0.009 0.000 1.084 349 R CB 2.164 32.470 30.300 0.010 0.000 1.205 349 R HN 0.634 nan 8.270 nan 0.000 0.515 350 T N 1.250 115.819 114.554 0.026 0.000 2.867 350 T HA 0.195 4.547 4.350 0.004 0.000 0.282 350 T C 0.913 175.641 174.700 0.046 0.000 1.000 350 T CA -0.780 61.338 62.100 0.031 0.000 1.042 350 T CB 1.726 70.611 68.868 0.027 0.000 0.973 350 T HN 0.418 nan 8.240 nan 0.000 0.465 351 K N 1.260 121.688 120.400 0.046 0.000 2.127 351 K HA -0.288 4.034 4.320 0.004 0.000 0.212 351 K C 1.822 178.463 176.600 0.069 0.000 1.050 351 K CA 2.177 58.499 56.287 0.059 0.000 0.929 351 K CB -0.176 32.346 32.500 0.037 0.000 0.715 351 K HN 0.712 nan 8.250 nan 0.000 0.457 352 D N 1.082 121.512 120.400 0.050 0.000 2.108 352 D HA -0.226 4.416 4.640 0.004 0.000 0.190 352 D C 1.991 178.331 176.300 0.066 0.000 0.995 352 D CA 2.104 56.134 54.000 0.049 0.000 0.834 352 D CB -0.089 40.731 40.800 0.033 0.000 0.967 352 D HN 0.385 nan 8.370 nan 0.000 0.446 353 Q N -0.712 119.123 119.800 0.057 0.000 2.369 353 Q HA -0.072 4.270 4.340 0.004 0.000 0.206 353 Q C 2.069 178.111 176.000 0.070 0.000 0.963 353 Q CA 0.452 56.288 55.803 0.056 0.000 0.894 353 Q CB -0.152 28.609 28.738 0.040 0.000 0.965 353 Q HN 0.339 nan 8.270 nan 0.000 0.475 354 L N 0.121 121.400 121.223 0.094 0.000 2.102 354 L HA 0.055 4.398 4.340 0.004 0.000 0.202 354 L C 2.030 178.969 176.870 0.115 0.000 1.076 354 L CA 1.310 56.218 54.840 0.114 0.000 0.761 354 L CB -0.774 41.370 42.059 0.141 0.000 0.921 354 L HN 0.145 nan 8.230 nan 0.000 0.444 355 F N 1.924 121.876 119.950 0.003 0.000 2.134 355 F HA -0.082 4.448 4.527 0.004 0.000 0.299 355 F C -0.548 175.245 175.800 -0.012 0.000 1.097 355 F CA 1.495 59.474 58.000 -0.035 0.000 1.264 355 F CB -1.474 37.496 39.000 -0.051 0.000 1.001 355 F HN 0.167 nan 8.300 nan 0.000 0.479 356 P HA -0.228 nan 4.420 nan 0.000 0.215 356 P C 2.109 179.354 177.300 -0.091 0.000 1.157 356 P CA 1.906 64.982 63.100 -0.040 0.000 0.874 356 P CB -0.291 31.432 31.700 0.038 0.000 0.790 357 L N -0.916 120.287 121.223 -0.034 0.000 2.083 357 L HA -0.146 4.196 4.340 0.004 0.000 0.209 357 L C 2.809 179.683 176.870 0.007 0.000 1.083 357 L CA 1.557 56.401 54.840 0.007 0.000 0.752 357 L CB -1.285 40.797 42.059 0.039 0.000 0.899 357 L HN -0.044 nan 8.230 nan 0.000 0.433 358 A N 0.483 123.242 122.820 -0.102 0.000 1.845 358 A HA -0.277 4.045 4.320 0.004 0.000 0.215 358 A C 2.396 179.839 177.584 -0.235 0.000 1.195 358 A CA 2.108 54.043 52.037 -0.170 0.000 0.616 358 A CB -0.574 18.098 19.000 -0.547 0.000 0.832 358 A HN 0.311 nan 8.150 nan 0.000 0.443 359 K N -0.323 119.729 120.400 -0.582 0.000 2.059 359 K HA -0.265 4.058 4.320 0.004 0.000 0.212 359 K C 2.153 178.681 176.600 -0.120 0.000 1.050 359 K CA 2.024 58.033 56.287 -0.463 0.000 0.927 359 K CB -0.194 31.993 32.500 -0.523 0.000 0.714 359 K HN 0.666 nan 8.250 nan 0.000 0.447 360 E N -0.362 119.807 120.200 -0.053 0.000 2.047 360 E HA -0.209 4.144 4.350 0.004 0.000 0.191 360 E C 1.962 178.622 176.600 0.100 0.000 0.987 360 E CA 1.123 57.547 56.400 0.040 0.000 0.799 360 E CB -0.249 29.479 29.700 0.046 0.000 0.752 360 E HN 0.365 nan 8.360 nan 0.000 0.449 361 F N 1.753 121.713 119.950 0.015 0.000 2.069 361 F HA -0.202 4.327 4.527 0.004 0.000 0.298 361 F C 2.024 177.878 175.800 0.091 0.000 1.113 361 F CA 1.620 59.658 58.000 0.063 0.000 1.214 361 F CB -0.420 38.627 39.000 0.079 0.000 0.978 361 F HN 0.003 nan 8.300 nan 0.000 0.474 362 L N -0.078 121.072 121.223 -0.122 0.000 2.191 362 L HA -0.195 4.148 4.340 0.004 0.000 0.212 362 L C 2.015 178.923 176.870 0.063 0.000 1.103 362 L CA 1.182 55.984 54.840 -0.064 0.000 0.769 362 L CB -0.846 41.296 42.059 0.138 0.000 0.908 362 L HN 0.123 nan 8.230 nan 0.000 0.438 363 D N -0.242 120.214 120.400 0.092 0.000 2.117 363 D HA -0.159 4.484 4.640 0.004 0.000 0.198 363 D C 2.309 178.653 176.300 0.074 0.000 0.982 363 D CA 0.964 55.098 54.000 0.224 0.000 0.828 363 D CB -0.080 40.932 40.800 0.354 0.000 0.967 363 D HN 0.357 nan 8.370 nan 0.000 0.464 364 Q N -0.524 119.238 119.800 -0.063 0.000 2.002 364 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 364 Q C 2.115 177.895 176.000 -0.368 0.000 0.988 364 Q CA 1.378 57.093 55.803 -0.146 0.000 0.843 364 Q CB -0.380 28.307 28.738 -0.084 0.000 0.908 364 Q HN 0.366 nan 8.270 nan 0.000 0.420 365 Y N 0.339 120.135 120.300 -0.841 0.000 2.053 365 Y HA -0.342 4.211 4.550 0.004 0.000 0.277 365 Y C 1.908 177.331 175.900 -0.794 0.000 1.159 365 Y CA 1.787 59.105 58.100 -1.304 0.000 1.125 365 Y CB -0.768 36.883 38.460 -1.348 0.000 0.969 365 Y HN 0.115 nan 8.280 nan 0.000 0.492 366 Y N -0.103 119.753 120.300 -0.740 0.000 2.224 366 Y HA -0.232 4.320 4.550 0.004 0.000 0.289 366 Y C 2.885 178.493 175.900 -0.486 0.000 1.146 366 Y CA 1.817 59.469 58.100 -0.746 0.000 1.182 366 Y CB -0.637 37.262 38.460 -0.935 0.000 0.983 366 Y HN 0.131 nan 8.280 nan 0.000 0.524 367 S N -0.582 115.020 115.700 -0.163 0.000 2.368 367 S HA -0.240 4.232 4.470 0.004 0.000 0.225 367 S C 2.308 176.795 174.600 -0.189 0.000 1.030 367 S CA 1.527 59.661 58.200 -0.111 0.000 0.999 367 S CB -0.641 62.481 63.200 -0.131 0.000 0.844 367 S HN 0.665 nan 8.310 nan 0.000 0.459 368 S N 2.470 118.008 115.700 -0.270 0.000 2.382 368 S HA -0.085 4.387 4.470 0.004 0.000 0.228 368 S C 1.718 176.180 174.600 -0.229 0.000 1.027 368 S CA 1.216 59.308 58.200 -0.180 0.000 0.991 368 S CB -0.897 62.255 63.200 -0.079 0.000 0.823 368 S HN 0.726 nan 8.310 nan 0.000 0.469 369 I N -2.461 117.843 120.570 -0.443 0.000 3.749 369 I HA 0.314 4.486 4.170 0.004 0.000 0.314 369 I C -0.345 175.641 176.117 -0.219 0.000 1.267 369 I CA -0.300 60.779 61.300 -0.369 0.000 1.169 369 I CB -0.429 37.216 38.000 -0.591 0.000 1.009 369 I HN -0.102 nan 8.210 nan 0.000 0.444 370 K N 2.498 122.801 120.400 -0.163 0.000 3.393 370 K HA -0.145 4.177 4.320 0.004 0.000 0.272 370 K C -0.201 176.374 176.600 -0.041 0.000 1.004 370 K CA 0.422 56.663 56.287 -0.076 0.000 0.764 370 K CB -1.203 31.264 32.500 -0.055 0.000 1.373 370 K HN 0.595 nan 8.250 nan 0.000 0.458 371 R N -0.111 120.378 120.500 -0.018 0.000 2.548 371 R HA 0.143 4.485 4.340 0.004 0.000 0.449 371 R C -0.171 176.161 176.300 0.054 0.000 0.928 371 R CA -0.463 55.665 56.100 0.046 0.000 1.107 371 R CB -0.092 30.276 30.300 0.113 0.000 1.557 371 R HN 0.190 nan 8.270 nan 0.000 0.584 372 F N 1.432 121.333 119.950 -0.082 0.000 2.506 372 F HA 0.333 4.863 4.527 0.004 0.000 0.371 372 F C 1.395 177.256 175.800 0.102 0.000 1.078 372 F CA 1.647 59.605 58.000 -0.070 0.000 1.195 372 F CB 0.762 39.720 39.000 -0.070 0.000 1.099 372 F HN 0.527 nan 8.300 nan 0.000 0.548 373 G N 3.157 111.926 108.800 -0.052 0.000 2.159 373 G HA2 -0.292 3.670 3.960 0.004 0.000 0.256 373 G HA3 -0.292 3.670 3.960 0.004 0.000 0.256 373 G C 0.319 175.178 174.900 -0.069 0.000 0.977 373 G CA 0.271 45.285 45.100 -0.143 0.000 0.652 373 G HN 1.100 nan 8.290 nan 0.000 0.531 374 S N -0.609 115.084 115.700 -0.013 0.000 2.617 374 S HA 0.459 4.932 4.470 0.004 0.000 0.255 374 S C 1.407 175.965 174.600 -0.069 0.000 1.318 374 S CA 0.590 58.779 58.200 -0.019 0.000 0.978 374 S CB 1.452 64.665 63.200 0.023 0.000 0.961 374 S HN 0.384 nan 8.310 nan 0.000 0.582 375 K N 0.173 120.544 120.400 -0.048 0.000 2.057 375 K HA -0.049 4.274 4.320 0.004 0.000 0.206 375 K C 2.299 178.860 176.600 -0.065 0.000 1.050 375 K CA 1.071 57.320 56.287 -0.063 0.000 0.935 375 K CB -0.827 31.651 32.500 -0.036 0.000 0.715 375 K HN 0.739 nan 8.250 nan 0.000 0.439 376 A N 0.610 123.420 122.820 -0.016 0.000 1.933 376 A HA -0.222 4.101 4.320 0.004 0.000 0.218 376 A C 1.988 179.495 177.584 -0.129 0.000 1.175 376 A CA 1.570 53.622 52.037 0.024 0.000 0.628 376 A CB -0.853 18.240 19.000 0.154 0.000 0.814 376 A HN 0.545 nan 8.150 nan 0.000 0.444 377 H N -1.246 117.507 119.070 -0.529 0.000 2.270 377 H HA -0.145 4.414 4.556 0.004 0.000 0.299 377 H C 2.109 177.093 175.328 -0.574 0.000 1.077 377 H CA 1.643 57.060 56.048 -1.052 0.000 1.294 377 H CB -0.069 29.142 29.762 -0.919 0.000 1.371 377 H HN 0.315 nan 8.280 nan 0.000 0.491 378 M N 0.999 120.328 119.600 -0.451 0.000 2.073 378 M HA -0.182 4.300 4.480 0.004 0.000 0.258 378 M C 1.888 178.049 176.300 -0.230 0.000 1.070 378 M CA 1.355 56.422 55.300 -0.388 0.000 1.103 378 M CB -1.123 31.312 32.600 -0.275 0.000 1.321 378 M HN 0.313 nan 8.290 nan 0.000 0.405 379 D N -0.297 120.012 120.400 -0.153 0.000 2.149 379 D HA -0.210 4.433 4.640 0.004 0.000 0.194 379 D C 2.097 178.365 176.300 -0.055 0.000 1.001 379 D CA 1.469 55.420 54.000 -0.083 0.000 0.849 379 D CB -0.349 40.425 40.800 -0.044 0.000 0.939 379 D HN 0.186 nan 8.370 nan 0.000 0.449 380 R N 0.531 120.994 120.500 -0.062 0.000 2.075 380 R HA 0.037 4.379 4.340 0.004 0.000 0.232 380 R C 2.291 178.596 176.300 0.009 0.000 1.126 380 R CA 0.805 56.916 56.100 0.018 0.000 0.963 380 R CB -0.792 29.570 30.300 0.103 0.000 0.858 380 R HN 0.208 nan 8.270 nan 0.000 0.435 381 L N 0.299 121.487 121.223 -0.059 0.000 2.012 381 L HA -0.177 4.165 4.340 0.004 0.000 0.210 381 L C 2.501 179.436 176.870 0.108 0.000 1.073 381 L CA 2.114 56.964 54.840 0.018 0.000 0.748 381 L CB -0.538 41.475 42.059 -0.077 0.000 0.891 381 L HN 0.417 nan 8.230 nan 0.000 0.431 382 E N -0.035 120.163 120.200 -0.005 0.000 2.118 382 E HA -0.298 4.055 4.350 0.004 0.000 0.195 382 E C 2.060 178.647 176.600 -0.022 0.000 0.992 382 E CA 1.498 57.875 56.400 -0.039 0.000 0.804 382 E CB 0.059 29.719 29.700 -0.066 0.000 0.741 382 E HN 0.416 nan 8.360 nan 0.000 0.458 383 E N -0.225 119.978 120.200 0.004 0.000 2.031 383 E HA -0.175 4.177 4.350 0.004 0.000 0.193 383 E C 2.125 178.749 176.600 0.040 0.000 0.994 383 E CA 1.458 57.871 56.400 0.021 0.000 0.800 383 E CB 0.106 29.829 29.700 0.039 0.000 0.752 383 E HN 0.165 nan 8.360 nan 0.000 0.447 384 V N 2.071 122.016 119.914 0.052 0.000 2.332 384 V HA -0.312 3.810 4.120 0.004 0.000 0.248 384 V C 2.419 178.559 176.094 0.076 0.000 1.055 384 V CA 2.154 64.456 62.300 0.003 0.000 1.038 384 V CB -0.919 30.801 31.823 -0.173 0.000 0.651 384 V HN 0.443 nan 8.190 nan 0.000 0.450 385 N N 0.114 118.905 118.700 0.151 0.000 2.061 385 N HA -0.254 4.489 4.740 0.004 0.000 0.193 385 N C 1.905 177.325 175.510 -0.150 0.000 1.030 385 N CA 1.706 54.646 53.050 -0.183 0.000 0.856 385 N CB -0.015 38.166 38.487 -0.512 0.000 1.023 385 N HN 0.533 nan 8.380 nan 0.000 0.424 386 K N 0.574 120.925 120.400 -0.082 0.000 2.103 386 K HA -0.127 4.195 4.320 0.004 0.000 0.204 386 K C 1.982 178.577 176.600 -0.009 0.000 1.052 386 K CA 0.912 57.166 56.287 -0.055 0.000 0.945 386 K CB -0.112 32.364 32.500 -0.040 0.000 0.722 386 K HN 0.300 nan 8.250 nan 0.000 0.443 387 E N 1.355 121.573 120.200 0.029 0.000 2.077 387 E HA -0.177 4.175 4.350 0.004 0.000 0.193 387 E C 1.932 178.580 176.600 0.081 0.000 0.989 387 E CA 0.923 57.363 56.400 0.067 0.000 0.800 387 E CB 0.014 29.785 29.700 0.117 0.000 0.746 387 E HN 0.226 nan 8.360 nan 0.000 0.452 388 I N 1.590 122.213 120.570 0.089 0.000 2.142 388 I HA -0.314 3.858 4.170 0.004 0.000 0.240 388 I C 2.607 178.753 176.117 0.048 0.000 1.078 388 I CA 1.877 63.239 61.300 0.102 0.000 1.343 388 I CB -0.585 37.491 38.000 0.127 0.000 1.046 388 I HN 0.268 nan 8.210 nan 0.000 0.405 389 E N 0.556 120.758 120.200 0.003 0.000 2.110 389 E HA -0.248 4.104 4.350 0.004 0.000 0.193 389 E C 2.165 178.763 176.600 -0.002 0.000 0.988 389 E CA 1.732 58.124 56.400 -0.014 0.000 0.804 389 E CB -0.384 29.286 29.700 -0.050 0.000 0.745 389 E HN 0.389 nan 8.360 nan 0.000 0.458 390 S N 0.264 115.966 115.700 0.003 0.000 2.377 390 S HA -0.102 4.371 4.470 0.004 0.000 0.223 390 S C 2.144 176.753 174.600 0.015 0.000 1.030 390 S CA 1.690 59.894 58.200 0.006 0.000 0.970 390 S CB -0.300 62.905 63.200 0.007 0.000 0.830 390 S HN 0.565 nan 8.310 nan 0.000 0.473 391 T N -3.791 110.780 114.554 0.029 0.000 2.975 391 T HA 0.401 4.753 4.350 0.004 0.000 0.257 391 T C 0.888 175.609 174.700 0.035 0.000 1.003 391 T CA 0.910 63.028 62.100 0.030 0.000 0.932 391 T CB 0.078 68.969 68.868 0.039 0.000 1.087 391 T HN 0.345 nan 8.240 nan 0.000 0.512 392 S N -0.537 115.192 115.700 0.048 0.000 2.000 392 S HA -0.160 4.312 4.470 0.004 0.000 0.243 392 S C 0.451 175.097 174.600 0.078 0.000 1.092 392 S CA 1.550 59.781 58.200 0.051 0.000 1.426 392 S CB -1.893 61.324 63.200 0.027 0.000 1.779 392 S HN 0.955 nan 8.310 nan 0.000 0.565 393 T N -0.262 114.345 114.554 0.088 0.000 2.633 393 T HA 0.783 5.136 4.350 0.004 0.000 0.262 393 T C -1.590 173.251 174.700 0.235 0.000 0.920 393 T CA 0.166 62.327 62.100 0.103 0.000 1.062 393 T CB 1.471 70.333 68.868 -0.009 0.000 1.390 393 T HN 0.785 nan 8.240 nan 0.000 0.549 394 Y N -0.872 119.430 120.300 0.004 0.000 2.702 394 Y HA 0.688 5.240 4.550 0.004 0.000 0.336 394 Y C -1.599 174.313 175.900 0.020 0.000 1.203 394 Y CA -1.308 56.807 58.100 0.026 0.000 1.072 394 Y CB 0.757 39.253 38.460 0.060 0.000 1.327 394 Y HN 0.344 nan 8.280 nan 0.000 0.456 395 Q N 2.598 122.429 119.800 0.052 0.000 2.256 395 Q HA 0.479 4.821 4.340 0.004 0.000 0.257 395 Q C -0.855 175.177 176.000 0.054 0.000 0.936 395 Q CA -0.727 55.060 55.803 -0.027 0.000 0.903 395 Q CB 2.537 31.297 28.738 0.036 0.000 1.263 395 Q HN 0.813 nan 8.270 nan 0.000 0.440 396 L N 2.722 123.938 121.223 -0.012 0.000 2.349 396 L HA 0.205 4.547 4.340 0.004 0.000 0.275 396 L C 0.637 177.540 176.870 0.054 0.000 1.115 396 L CA -0.656 54.226 54.840 0.069 0.000 0.820 396 L CB 0.474 42.550 42.059 0.028 0.000 1.135 396 L HN 0.225 nan 8.230 nan 0.000 0.445 397 K N 1.990 122.424 120.400 0.056 0.000 2.380 397 K HA -0.025 4.298 4.320 0.004 0.000 0.267 397 K C 0.626 177.210 176.600 -0.025 0.000 0.990 397 K CA -0.120 56.174 56.287 0.012 0.000 0.946 397 K CB 0.444 32.941 32.500 -0.005 0.000 0.937 397 K HN 0.452 nan 8.250 nan 0.000 0.491 398 D N 0.931 121.318 120.400 -0.023 0.000 2.133 398 D HA -0.188 4.455 4.640 0.004 0.000 0.192 398 D C 1.674 177.949 176.300 -0.042 0.000 1.001 398 D CA 2.366 56.343 54.000 -0.037 0.000 0.844 398 D CB -0.406 40.380 40.800 -0.024 0.000 0.944 398 D HN 0.758 nan 8.370 nan 0.000 0.447 399 T N -0.796 113.731 114.554 -0.044 0.000 2.720 399 T HA -0.188 4.164 4.350 0.004 0.000 0.268 399 T C 1.839 176.470 174.700 -0.115 0.000 1.037 399 T CA 1.427 63.506 62.100 -0.036 0.000 1.144 399 T CB -0.454 68.408 68.868 -0.009 0.000 0.864 399 T HN 0.236 nan 8.240 nan 0.000 0.444 400 E N 0.645 120.674 120.200 -0.284 0.000 2.152 400 E HA 0.080 4.432 4.350 0.004 0.000 0.192 400 E C 2.075 178.732 176.600 0.095 0.000 0.983 400 E CA 0.593 56.827 56.400 -0.276 0.000 0.818 400 E CB -0.244 29.357 29.700 -0.165 0.000 0.758 400 E HN 0.290 nan 8.360 nan 0.000 0.467 401 L N 1.024 122.242 121.223 -0.009 0.000 1.994 401 L HA -0.166 4.176 4.340 0.004 0.000 0.208 401 L C 2.047 178.897 176.870 -0.033 0.000 1.071 401 L CA 1.510 56.303 54.840 -0.078 0.000 0.745 401 L CB -0.229 41.740 42.059 -0.150 0.000 0.892 401 L HN 0.125 nan 8.230 nan 0.000 0.431 402 I N -1.620 118.952 120.570 0.004 0.000 2.118 402 I HA -0.401 3.772 4.170 0.004 0.000 0.241 402 I C 2.429 178.637 176.117 0.152 0.000 1.070 402 I CA 2.103 63.425 61.300 0.036 0.000 1.327 402 I CB -0.580 37.438 38.000 0.030 0.000 1.034 402 I HN 0.369 nan 8.210 nan 0.000 0.405 403 Y N 1.622 122.004 120.300 0.138 0.000 2.181 403 Y HA -0.176 4.376 4.550 0.004 0.000 0.288 403 Y C 2.406 178.517 175.900 0.352 0.000 1.146 403 Y CA 1.632 59.906 58.100 0.290 0.000 1.164 403 Y CB -0.746 37.886 38.460 0.288 0.000 0.982 403 Y HN 0.088 nan 8.280 nan 0.000 0.515 404 G N 0.115 109.176 108.800 0.436 0.000 2.446 404 G HA2 -0.329 3.634 3.960 0.004 0.000 0.217 404 G HA3 -0.329 3.634 3.960 0.004 0.000 0.217 404 G C 1.786 176.678 174.900 -0.013 0.000 1.168 404 G CA 1.198 46.432 45.100 0.224 0.000 0.771 404 G HN 0.616 nan 8.290 nan 0.000 0.551 405 A N 0.670 123.462 122.820 -0.046 0.000 1.898 405 A HA 0.055 4.377 4.320 0.004 0.000 0.216 405 A C 2.306 179.924 177.584 0.056 0.000 1.181 405 A CA 1.847 53.837 52.037 -0.079 0.000 0.620 405 A CB -0.315 18.643 19.000 -0.070 0.000 0.819 405 A HN 0.373 nan 8.150 nan 0.000 0.442 406 K N -1.177 119.302 120.400 0.131 0.000 2.147 406 K HA -0.181 4.141 4.320 0.004 0.000 0.205 406 K C 1.860 178.525 176.600 0.108 0.000 1.049 406 K CA 1.741 58.181 56.287 0.255 0.000 0.936 406 K CB -0.302 32.362 32.500 0.274 0.000 0.722 406 K HN 0.641 nan 8.250 nan 0.000 0.446 407 H N -0.015 118.991 119.070 -0.106 0.000 2.436 407 H HA 0.076 4.635 4.556 0.004 0.000 0.294 407 H C 1.946 177.158 175.328 -0.193 0.000 1.048 407 H CA 1.094 56.982 56.048 -0.267 0.000 1.353 407 H CB -0.058 29.456 29.762 -0.413 0.000 1.414 407 H HN 0.235 nan 8.280 nan 0.000 0.536 408 A N 0.497 123.239 122.820 -0.131 0.000 1.902 408 A HA -0.211 4.111 4.320 0.004 0.000 0.217 408 A C 2.036 179.606 177.584 -0.025 0.000 1.181 408 A CA 1.508 53.352 52.037 -0.322 0.000 0.623 408 A CB -0.967 17.461 19.000 -0.954 0.000 0.818 408 A HN 0.591 nan 8.150 nan 0.000 0.443 409 W N 0.871 122.148 121.300 -0.038 0.000 2.355 409 W HA -0.114 4.549 4.660 0.004 0.000 0.309 409 W C 2.354 178.821 176.519 -0.087 0.000 1.206 409 W CA 1.492 58.858 57.345 0.035 0.000 1.284 409 W CB -0.687 28.799 29.460 0.044 0.000 1.145 409 W HN 0.374 nan 8.180 nan 0.000 0.502 410 R N 0.306 120.723 120.500 -0.138 0.000 2.127 410 R HA -0.170 4.172 4.340 0.004 0.000 0.238 410 R C 1.395 177.502 176.300 -0.321 0.000 1.134 410 R CA 1.764 57.513 56.100 -0.585 0.000 0.975 410 R CB -0.454 29.059 30.300 -1.311 0.000 0.865 410 R HN 0.059 nan 8.270 nan 0.000 0.447 411 N N 0.091 118.687 118.700 -0.173 0.000 2.336 411 N HA 0.045 4.787 4.740 0.004 0.000 0.189 411 N C -0.597 174.887 175.510 -0.044 0.000 1.113 411 N CA 0.502 53.488 53.050 -0.107 0.000 0.858 411 N CB 0.857 39.293 38.487 -0.085 0.000 0.970 411 N HN 0.141 nan 8.380 nan 0.000 0.471 412 A N 0.996 123.837 122.820 0.035 0.000 2.544 412 A HA 0.202 4.524 4.320 0.004 0.000 0.301 412 A C 1.391 178.986 177.584 0.017 0.000 1.368 412 A CA -0.318 51.752 52.037 0.055 0.000 1.045 412 A CB -0.189 18.904 19.000 0.155 0.000 1.129 412 A HN 0.251 nan 8.150 nan 0.000 0.540 413 S N 2.568 118.241 115.700 -0.045 0.000 2.474 413 S HA -0.135 4.337 4.470 0.004 0.000 0.235 413 S C 1.410 175.991 174.600 -0.032 0.000 0.997 413 S CA 0.959 59.132 58.200 -0.045 0.000 0.949 413 S CB -0.193 62.943 63.200 -0.107 0.000 0.766 413 S HN 0.745 nan 8.310 nan 0.000 0.517 414 R N -0.340 120.119 120.500 -0.068 0.000 2.317 414 R HA 0.271 4.614 4.340 0.004 0.000 0.208 414 R C 0.021 176.340 176.300 0.032 0.000 0.914 414 R CA -0.052 56.026 56.100 -0.037 0.000 1.060 414 R CB -0.122 30.024 30.300 -0.256 0.000 1.015 414 R HN 0.415 nan 8.270 nan 0.000 0.498 415 C N 0.527 119.835 119.300 0.013 0.000 2.265 415 C HA 0.234 4.696 4.460 0.004 0.000 0.332 415 C C 1.838 176.794 174.990 -0.057 0.000 1.248 415 C CA -0.651 58.394 59.018 0.046 0.000 1.727 415 C CB 0.623 28.469 27.740 0.178 0.000 2.348 415 C HN 0.268 nan 8.230 nan 0.000 0.519 416 V N 5.988 125.828 119.914 -0.123 0.000 3.406 416 V HA 0.186 4.309 4.120 0.004 0.000 0.263 416 V C 1.884 178.006 176.094 0.047 0.000 1.172 416 V CA 2.104 64.238 62.300 -0.276 0.000 1.140 416 V CB -0.090 31.592 31.823 -0.235 0.000 0.784 416 V HN 1.082 nan 8.190 nan 0.000 0.467 417 G N -0.674 108.188 108.800 0.104 0.000 3.181 417 G HA2 -0.029 3.933 3.960 0.004 0.000 0.219 417 G HA3 -0.029 3.933 3.960 0.004 0.000 0.219 417 G C 1.362 176.303 174.900 0.069 0.000 1.182 417 G CA -0.231 44.945 45.100 0.127 0.000 0.791 417 G HN 0.442 nan 8.290 nan 0.000 0.537 418 R N -0.176 120.312 120.500 -0.019 0.000 2.285 418 R HA 0.126 4.469 4.340 0.004 0.000 0.213 418 R C 2.082 177.873 176.300 -0.847 0.000 1.068 418 R CA 0.187 55.999 56.100 -0.480 0.000 1.004 418 R CB -0.196 29.948 30.300 -0.259 0.000 0.873 418 R HN 0.431 nan 8.270 nan 0.000 0.467 419 I N 0.989 121.157 120.570 -0.670 0.000 2.530 419 I HA -0.267 3.906 4.170 0.004 0.000 0.257 419 I C 1.159 177.068 176.117 -0.346 0.000 1.179 419 I CA 1.343 62.338 61.300 -0.508 0.000 1.440 419 I CB 0.144 38.082 38.000 -0.102 0.000 1.087 419 I HN 0.237 nan 8.210 nan 0.000 0.440 420 Q N 0.444 119.986 119.800 -0.430 0.000 2.425 420 Q HA -0.107 4.236 4.340 0.004 0.000 0.204 420 Q C 1.710 177.201 176.000 -0.848 0.000 0.933 420 Q CA 0.540 56.087 55.803 -0.425 0.000 0.939 420 Q CB -0.252 28.395 28.738 -0.151 0.000 1.044 420 Q HN 0.790 nan 8.270 nan 0.000 0.513 421 W N 1.323 121.844 121.300 -1.300 0.000 2.308 421 W HA -0.223 4.440 4.660 0.004 0.000 0.301 421 W C 1.319 177.528 176.519 -0.517 0.000 1.220 421 W CA 1.587 58.067 57.345 -1.442 0.000 1.240 421 W CB -1.267 27.515 29.460 -1.129 0.000 1.142 421 W HN 0.174 nan 8.180 nan 0.000 0.521 422 S N 0.809 115.576 115.700 -1.556 0.000 2.561 422 S HA -0.013 4.459 4.470 0.004 0.000 0.225 422 S C 1.285 175.567 174.600 -0.530 0.000 0.977 422 S CA 0.749 58.153 58.200 -1.326 0.000 0.926 422 S CB -0.341 61.928 63.200 -1.551 0.000 0.769 422 S HN 0.214 nan 8.310 nan 0.000 0.533 423 K N 0.839 121.044 120.400 -0.324 0.000 2.437 423 K HA 0.383 4.706 4.320 0.004 0.000 0.198 423 K C -0.222 176.406 176.600 0.045 0.000 1.024 423 K CA -0.293 55.934 56.287 -0.099 0.000 1.148 423 K CB 0.049 32.534 32.500 -0.024 0.000 0.860 423 K HN 0.291 nan 8.250 nan 0.000 0.515 424 L N 1.807 123.092 121.223 0.103 0.000 2.462 424 L HA 0.061 4.404 4.340 0.004 0.000 0.272 424 L C -0.185 176.667 176.870 -0.030 0.000 1.166 424 L CA 0.174 55.105 54.840 0.152 0.000 0.880 424 L CB 0.513 42.727 42.059 0.257 0.000 1.142 424 L HN 0.076 nan 8.230 nan 0.000 0.473 425 Q N 3.671 123.408 119.800 -0.106 0.000 2.307 425 Q HA 0.351 4.694 4.340 0.004 0.000 0.259 425 Q C -1.280 174.374 176.000 -0.576 0.000 0.998 425 Q CA -0.011 55.563 55.803 -0.381 0.000 0.923 425 Q CB 0.781 29.250 28.738 -0.449 0.000 1.196 425 Q HN 0.529 nan 8.270 nan 0.000 0.416 426 V N 6.287 125.863 119.914 -0.562 0.000 2.383 426 V HA 0.402 4.525 4.120 0.004 0.000 0.275 426 V C -0.604 175.132 176.094 -0.596 0.000 1.036 426 V CA -0.457 61.576 62.300 -0.445 0.000 0.889 426 V CB 0.315 31.996 31.823 -0.237 0.000 0.985 426 V HN 0.622 nan 8.190 nan 0.000 0.459 427 F N 2.600 122.410 119.950 -0.233 0.000 2.427 427 F HA 0.400 4.930 4.527 0.004 0.000 0.346 427 F C 0.372 176.002 175.800 -0.284 0.000 1.120 427 F CA -0.945 56.915 58.000 -0.233 0.000 1.033 427 F CB 1.308 40.175 39.000 -0.222 0.000 1.126 427 F HN 0.408 nan 8.300 nan 0.000 0.462 428 D N 3.037 123.398 120.400 -0.064 0.000 2.365 428 D HA 0.395 5.037 4.640 0.004 0.000 0.237 428 D C -0.011 176.105 176.300 -0.306 0.000 1.190 428 D CA 0.046 53.934 54.000 -0.187 0.000 0.867 428 D CB 1.293 42.029 40.800 -0.108 0.000 1.050 428 D HN 0.626 nan 8.370 nan 0.000 0.491 429 A N 4.603 127.062 122.820 -0.601 0.000 2.713 429 A HA 0.171 4.493 4.320 0.004 0.000 0.296 429 A C 1.483 178.764 177.584 -0.506 0.000 1.255 429 A CA -0.407 51.032 52.037 -0.996 0.000 0.955 429 A CB 0.003 17.865 19.000 -1.897 0.000 1.149 429 A HN 0.548 nan 8.150 nan 0.000 0.538 430 R N 0.504 120.840 120.500 -0.273 0.000 2.339 430 R HA -0.055 4.288 4.340 0.004 0.000 0.199 430 R C 0.479 176.732 176.300 -0.077 0.000 1.018 430 R CA 1.106 57.117 56.100 -0.149 0.000 1.036 430 R CB 0.070 30.331 30.300 -0.065 0.000 0.899 430 R HN 0.645 nan 8.270 nan 0.000 0.473 431 D N -0.964 119.422 120.400 -0.023 0.000 2.340 431 D HA -0.042 4.600 4.640 0.004 0.000 0.217 431 D C 0.180 176.563 176.300 0.139 0.000 1.081 431 D CA -0.353 53.687 54.000 0.067 0.000 0.842 431 D CB -0.445 40.414 40.800 0.099 0.000 0.934 431 D HN -0.015 nan 8.370 nan 0.000 0.511 432 C N 1.272 120.647 119.300 0.125 0.000 2.601 432 C HA 0.525 4.987 4.460 0.004 0.000 0.409 432 C C 1.792 176.969 174.990 0.312 0.000 1.293 432 C CA 0.614 59.807 59.018 0.292 0.000 2.101 432 C CB 0.123 28.100 27.740 0.395 0.000 2.639 432 C HN 0.549 nan 8.230 nan 0.000 0.592 433 T N 0.410 115.192 114.554 0.381 0.000 2.969 433 T HA 0.278 4.630 4.350 0.004 0.000 0.258 433 T C 0.338 175.236 174.700 0.330 0.000 0.962 433 T CA 0.631 62.975 62.100 0.408 0.000 0.903 433 T CB -0.121 68.896 68.868 0.248 0.000 1.177 433 T HN 0.925 nan 8.240 nan 0.000 0.511 434 T N -2.045 112.687 114.554 0.297 0.000 2.841 434 T HA 0.797 5.150 4.350 0.004 0.000 0.296 434 T C 1.337 176.144 174.700 0.177 0.000 1.166 434 T CA -0.194 62.020 62.100 0.190 0.000 1.007 434 T CB 1.371 70.357 68.868 0.197 0.000 1.253 434 T HN 0.072 nan 8.240 nan 0.000 0.511 435 A N 0.071 122.978 122.820 0.144 0.000 1.930 435 A HA -0.006 4.317 4.320 0.004 0.000 0.217 435 A C 1.982 179.560 177.584 -0.010 0.000 1.175 435 A CA 1.830 53.927 52.037 0.100 0.000 0.627 435 A CB -1.492 17.637 19.000 0.215 0.000 0.815 435 A HN 1.002 nan 8.150 nan 0.000 0.443 436 H N -0.720 118.436 119.070 0.143 0.000 2.387 436 H HA -0.011 4.547 4.556 0.004 0.000 0.299 436 H C 2.365 177.710 175.328 0.029 0.000 1.090 436 H CA 1.511 57.591 56.048 0.053 0.000 1.332 436 H CB -0.251 29.637 29.762 0.210 0.000 1.386 436 H HN 0.490 nan 8.280 nan 0.000 0.516 437 G N 0.085 109.021 108.800 0.227 0.000 2.440 437 G HA2 -0.278 3.685 3.960 0.004 0.000 0.218 437 G HA3 -0.278 3.685 3.960 0.004 0.000 0.218 437 G C 1.588 176.650 174.900 0.271 0.000 1.154 437 G CA 1.119 46.354 45.100 0.225 0.000 0.767 437 G HN 0.299 nan 8.290 nan 0.000 0.552 438 M N -0.608 119.092 119.600 0.166 0.000 2.099 438 M HA 0.100 4.582 4.480 0.004 0.000 0.262 438 M C 2.313 178.638 176.300 0.041 0.000 1.067 438 M CA 1.076 56.428 55.300 0.087 0.000 1.124 438 M CB -0.444 31.984 32.600 -0.287 0.000 1.353 438 M HN 0.257 nan 8.290 nan 0.000 0.410 439 F N 1.541 121.251 119.950 -0.400 0.000 2.120 439 F HA -0.339 4.190 4.527 0.004 0.000 0.300 439 F C 2.080 177.766 175.800 -0.190 0.000 1.095 439 F CA 2.070 59.772 58.000 -0.498 0.000 1.249 439 F CB -0.222 38.085 39.000 -1.154 0.000 0.995 439 F HN 0.188 nan 8.300 nan 0.000 0.480 440 N N -0.621 117.944 118.700 -0.224 0.000 2.080 440 N HA -0.226 4.516 4.740 0.004 0.000 0.189 440 N C 1.820 177.177 175.510 -0.254 0.000 1.036 440 N CA 1.917 54.790 53.050 -0.296 0.000 0.846 440 N CB -0.730 37.648 38.487 -0.181 0.000 1.015 440 N HN 0.462 nan 8.380 nan 0.000 0.423 441 Y N 0.421 120.682 120.300 -0.065 0.000 2.151 441 Y HA -0.141 4.411 4.550 0.004 0.000 0.284 441 Y C 2.151 178.011 175.900 -0.067 0.000 1.166 441 Y CA 1.181 59.259 58.100 -0.037 0.000 1.163 441 Y CB -0.108 38.446 38.460 0.156 0.000 0.974 441 Y HN 0.141 nan 8.280 nan 0.000 0.511 442 I N -1.737 118.903 120.570 0.117 0.000 2.252 442 I HA -0.329 3.844 4.170 0.004 0.000 0.245 442 I C 2.364 178.399 176.117 -0.137 0.000 1.102 442 I CA 0.715 62.017 61.300 0.002 0.000 1.385 442 I CB -0.432 37.562 38.000 -0.010 0.000 1.064 442 I HN 0.318 nan 8.210 nan 0.000 0.414 443 C N 0.919 120.020 119.300 -0.332 0.000 2.413 443 C HA -0.158 4.305 4.460 0.004 0.000 0.276 443 C C 2.637 177.517 174.990 -0.184 0.000 1.236 443 C CA 1.025 59.836 59.018 -0.344 0.000 1.735 443 C CB -1.359 26.040 27.740 -0.568 0.000 2.031 443 C HN 0.550 nan 8.230 nan 0.000 0.474 444 N N -0.293 118.292 118.700 -0.192 0.000 2.166 444 N HA -0.140 4.603 4.740 0.004 0.000 0.186 444 N C 1.423 176.846 175.510 -0.144 0.000 1.019 444 N CA 1.412 54.354 53.050 -0.181 0.000 0.856 444 N CB -0.817 37.508 38.487 -0.270 0.000 0.993 444 N HN 0.776 nan 8.380 nan 0.000 0.426 445 H N 0.299 119.229 119.070 -0.234 0.000 2.326 445 H HA 0.007 4.566 4.556 0.004 0.000 0.301 445 H C 1.841 177.180 175.328 0.018 0.000 1.081 445 H CA 1.399 57.362 56.048 -0.141 0.000 1.334 445 H CB 0.111 29.830 29.762 -0.071 0.000 1.385 445 H HN -0.112 nan 8.280 nan 0.000 0.504 446 V N 1.028 121.068 119.914 0.210 0.000 2.332 446 V HA -0.262 3.861 4.120 0.004 0.000 0.248 446 V C 2.496 178.660 176.094 0.118 0.000 1.055 446 V CA 2.283 64.666 62.300 0.139 0.000 1.038 446 V CB -0.496 31.331 31.823 0.007 0.000 0.651 446 V HN 0.418 nan 8.190 nan 0.000 0.450 447 K N -1.117 119.324 120.400 0.069 0.000 2.031 447 K HA -0.191 4.131 4.320 0.004 0.000 0.205 447 K C 2.266 178.913 176.600 0.078 0.000 1.049 447 K CA 1.589 57.904 56.287 0.048 0.000 0.939 447 K CB -0.320 32.187 32.500 0.011 0.000 0.717 447 K HN 0.516 nan 8.250 nan 0.000 0.438 448 Y N 0.873 121.174 120.300 0.003 0.000 2.097 448 Y HA -0.291 4.261 4.550 0.004 0.000 0.282 448 Y C 1.965 177.922 175.900 0.094 0.000 1.152 448 Y CA 2.042 60.170 58.100 0.048 0.000 1.136 448 Y CB -0.363 38.135 38.460 0.063 0.000 0.975 448 Y HN 0.152 nan 8.280 nan 0.000 0.498 449 A N -0.779 122.219 122.820 0.298 0.000 1.898 449 A HA -0.146 4.176 4.320 0.004 0.000 0.216 449 A C 2.201 179.857 177.584 0.120 0.000 1.181 449 A CA 2.094 54.275 52.037 0.240 0.000 0.620 449 A CB -1.309 17.894 19.000 0.339 0.000 0.819 449 A HN 0.524 nan 8.150 nan 0.000 0.442 450 T N -0.010 114.608 114.554 0.106 0.000 2.746 450 T HA -0.149 4.204 4.350 0.004 0.000 0.267 450 T C 1.151 175.854 174.700 0.005 0.000 1.039 450 T CA 1.438 63.581 62.100 0.072 0.000 1.142 450 T CB -0.437 68.470 68.868 0.064 0.000 0.866 450 T HN 0.663 nan 8.240 nan 0.000 0.444 451 N N 1.066 119.734 118.700 -0.053 0.000 2.716 451 N HA -0.237 4.505 4.740 0.004 0.000 0.250 451 N C -0.213 175.262 175.510 -0.059 0.000 1.033 451 N CA 0.864 53.853 53.050 -0.101 0.000 0.727 451 N CB -1.543 36.846 38.487 -0.163 0.000 0.950 451 N HN 0.605 nan 8.380 nan 0.000 0.541 452 K N -2.755 117.625 120.400 -0.034 0.000 3.088 452 K HA -0.229 4.093 4.320 0.004 0.000 0.273 452 K C 1.015 177.595 176.600 -0.033 0.000 1.111 452 K CA 1.057 57.326 56.287 -0.030 0.000 0.803 452 K CB -1.725 30.755 32.500 -0.034 0.000 1.226 452 K HN 0.937 nan 8.250 nan 0.000 0.485 453 G N 0.525 109.312 108.800 -0.022 0.000 2.238 453 G HA2 -0.311 3.651 3.960 0.004 0.000 0.217 453 G HA3 -0.311 3.651 3.960 0.004 0.000 0.217 453 G C -0.137 174.744 174.900 -0.031 0.000 0.996 453 G CA 0.095 45.181 45.100 -0.022 0.000 0.632 453 G HN 0.467 nan 8.290 nan 0.000 0.503 454 N N 1.200 119.869 118.700 -0.052 0.000 3.034 454 N HA 0.426 5.168 4.740 0.004 0.000 0.265 454 N C 0.228 175.699 175.510 -0.066 0.000 1.166 454 N CA -0.668 52.331 53.050 -0.084 0.000 1.081 454 N CB -0.094 38.340 38.487 -0.088 0.000 1.378 454 N HN 0.149 nan 8.380 nan 0.000 0.520 455 L N 2.311 123.518 121.223 -0.025 0.000 2.514 455 L HA 0.097 4.440 4.340 0.004 0.000 0.280 455 L C 0.652 177.635 176.870 0.187 0.000 1.223 455 L CA 0.963 55.874 54.840 0.119 0.000 0.864 455 L CB 0.377 42.608 42.059 0.286 0.000 1.118 455 L HN 0.404 nan 8.230 nan 0.000 0.494 456 R N 0.904 121.553 120.500 0.249 0.000 2.621 456 R HA 0.466 4.809 4.340 0.004 0.000 0.292 456 R C -0.556 175.960 176.300 0.360 0.000 0.969 456 R CA -0.679 55.600 56.100 0.300 0.000 0.887 456 R CB 1.898 32.255 30.300 0.096 0.000 1.180 456 R HN 0.755 nan 8.270 nan 0.000 0.450 457 S N 1.359 117.272 115.700 0.355 0.000 2.580 457 S HA 0.714 5.187 4.470 0.004 0.000 0.274 457 S C -0.134 174.538 174.600 0.120 0.000 1.329 457 S CA -0.456 57.838 58.200 0.158 0.000 1.036 457 S CB 1.612 64.835 63.200 0.039 0.000 0.919 457 S HN 0.732 nan 8.310 nan 0.000 0.515 458 A N 2.166 125.004 122.820 0.030 0.000 2.605 458 A HA 0.754 5.076 4.320 0.004 0.000 0.294 458 A C -1.207 176.371 177.584 -0.010 0.000 1.062 458 A CA -0.804 51.183 52.037 -0.084 0.000 0.682 458 A CB 1.058 19.958 19.000 -0.166 0.000 1.278 458 A HN 1.235 nan 8.150 nan 0.000 0.410 459 I N 0.500 121.058 120.570 -0.020 0.000 2.769 459 I HA 0.705 4.877 4.170 0.004 0.000 0.298 459 I C -1.040 175.173 176.117 0.159 0.000 1.128 459 I CA -0.226 61.191 61.300 0.195 0.000 1.031 459 I CB 2.455 40.539 38.000 0.140 0.000 1.235 459 I HN 0.624 nan 8.210 nan 0.000 0.423 460 T N 7.600 122.289 114.554 0.224 0.000 2.807 460 T HA 0.582 4.935 4.350 0.004 0.000 0.279 460 T C -0.429 174.070 174.700 -0.334 0.000 0.993 460 T CA -0.264 61.814 62.100 -0.037 0.000 0.970 460 T CB 1.069 69.927 68.868 -0.018 0.000 0.950 460 T HN 0.307 nan 8.240 nan 0.000 0.441 461 I N 3.920 124.181 120.570 -0.515 0.000 2.382 461 I HA 0.405 4.577 4.170 0.004 0.000 0.285 461 I C -0.552 175.207 176.117 -0.598 0.000 1.007 461 I CA -0.697 60.327 61.300 -0.460 0.000 1.142 461 I CB 0.780 38.510 38.000 -0.449 0.000 1.289 461 I HN 0.461 nan 8.210 nan 0.000 0.453 462 F N 6.503 126.378 119.950 -0.126 0.000 2.368 462 F HA 0.435 4.965 4.527 0.004 0.000 0.308 462 F C -1.858 173.819 175.800 -0.204 0.000 1.198 462 F CA -2.234 55.612 58.000 -0.257 0.000 1.130 462 F CB -0.217 38.654 39.000 -0.214 0.000 1.300 462 F HN 0.203 nan 8.300 nan 0.000 0.537 463 P HA 0.003 nan 4.420 nan 0.000 0.267 463 P C -1.024 176.231 177.300 -0.075 0.000 1.200 463 P CA -0.167 62.781 63.100 -0.254 0.000 0.772 463 P CB 0.254 31.638 31.700 -0.526 0.000 0.855 464 Q N 2.760 122.444 119.800 -0.192 0.000 2.417 464 Q HA 0.170 4.512 4.340 0.004 0.000 0.241 464 Q C 0.133 176.006 176.000 -0.211 0.000 1.008 464 Q CA -0.598 54.885 55.803 -0.533 0.000 0.901 464 Q CB 0.718 28.872 28.738 -0.973 0.000 1.259 464 Q HN 0.316 nan 8.270 nan 0.000 0.489 465 R N 0.443 120.828 120.500 -0.192 0.000 2.638 465 R HA -0.035 4.308 4.340 0.004 0.000 0.268 465 R C 0.245 176.495 176.300 -0.082 0.000 1.006 465 R CA 1.265 57.325 56.100 -0.066 0.000 1.088 465 R CB 0.453 30.710 30.300 -0.072 0.000 0.950 465 R HN 0.994 nan 8.270 nan 0.000 0.419 466 T N -0.929 113.616 114.554 -0.014 0.000 3.409 466 T HA 0.007 4.360 4.350 0.004 0.000 0.188 466 T C 0.898 175.590 174.700 -0.012 0.000 0.929 466 T CA 0.175 62.255 62.100 -0.034 0.000 1.184 466 T CB -0.321 68.520 68.868 -0.046 0.000 1.570 466 T HN 0.690 nan 8.240 nan 0.000 0.367 467 D N 1.134 121.544 120.400 0.015 0.000 2.339 467 D HA 0.278 4.921 4.640 0.004 0.000 0.217 467 D C 1.624 177.962 176.300 0.064 0.000 1.050 467 D CA 0.687 54.711 54.000 0.040 0.000 0.856 467 D CB -0.534 40.297 40.800 0.052 0.000 0.922 467 D HN 1.005 nan 8.370 nan 0.000 0.518 468 G N 0.757 109.601 108.800 0.073 0.000 2.184 468 G HA2 -0.373 3.590 3.960 0.004 0.000 0.264 468 G HA3 -0.373 3.590 3.960 0.004 0.000 0.264 468 G C 0.987 175.923 174.900 0.059 0.000 0.975 468 G CA 0.538 45.670 45.100 0.053 0.000 0.642 468 G HN 0.478 nan 8.290 nan 0.000 0.536 469 K N -0.757 119.718 120.400 0.125 0.000 2.358 469 K HA 0.244 4.567 4.320 0.004 0.000 0.200 469 K C 0.595 177.129 176.600 -0.109 0.000 1.030 469 K CA 0.238 56.544 56.287 0.031 0.000 1.097 469 K CB 0.372 32.905 32.500 0.056 0.000 0.862 469 K HN 0.488 nan 8.250 nan 0.000 0.534 470 H N 0.296 119.368 119.070 0.003 0.000 2.562 470 H HA 0.188 4.747 4.556 0.004 0.000 0.249 470 H C -1.117 174.212 175.328 0.001 0.000 1.195 470 H CA -0.867 55.177 56.048 -0.008 0.000 0.938 470 H CB 0.116 29.889 29.762 0.018 0.000 1.891 470 H HN -0.019 nan 8.280 nan 0.000 0.595 471 D N 0.413 120.862 120.400 0.081 0.000 2.424 471 D HA 0.018 4.660 4.640 0.004 0.000 0.244 471 D C -0.001 176.333 176.300 0.056 0.000 1.134 471 D CA 0.251 54.323 54.000 0.120 0.000 0.881 471 D CB 0.492 41.346 40.800 0.090 0.000 1.191 471 D HN 0.117 nan 8.370 nan 0.000 0.445 472 F N 2.538 122.527 119.950 0.066 0.000 2.427 472 F HA 0.323 4.852 4.527 0.004 0.000 0.352 472 F C 1.075 176.905 175.800 0.051 0.000 1.100 472 F CA -0.068 57.952 58.000 0.034 0.000 1.191 472 F CB 0.642 39.665 39.000 0.039 0.000 1.128 472 F HN -0.142 nan 8.300 nan 0.000 0.533 473 R N 2.017 122.621 120.500 0.174 0.000 2.651 473 R HA 0.489 4.832 4.340 0.004 0.000 0.278 473 R C -1.631 174.804 176.300 0.225 0.000 1.010 473 R CA -0.989 55.229 56.100 0.197 0.000 0.896 473 R CB 1.957 32.375 30.300 0.197 0.000 1.211 473 R HN 0.336 nan 8.270 nan 0.000 0.456 474 V N 3.267 123.292 119.914 0.184 0.000 2.348 474 V HA 0.121 4.243 4.120 0.004 0.000 0.270 474 V C 0.476 176.750 176.094 0.300 0.000 1.037 474 V CA -0.402 62.007 62.300 0.180 0.000 0.872 474 V CB 0.931 32.798 31.823 0.074 0.000 1.002 474 V HN 0.724 nan 8.190 nan 0.000 0.464 475 W N 2.387 123.736 121.300 0.083 0.000 2.425 475 W HA -0.001 4.662 4.660 0.004 0.000 0.277 475 W C 1.049 177.616 176.519 0.081 0.000 1.231 475 W CA -0.265 57.213 57.345 0.222 0.000 1.248 475 W CB -0.712 29.006 29.460 0.430 0.000 1.117 475 W HN 0.524 nan 8.180 nan 0.000 0.568 476 N N 0.087 118.797 118.700 0.017 0.000 2.479 476 N HA 0.010 4.752 4.740 0.004 0.000 0.257 476 N C 1.297 176.620 175.510 -0.312 0.000 1.232 476 N CA 0.872 53.581 53.050 -0.568 0.000 0.920 476 N CB 0.653 38.900 38.487 -0.401 0.000 1.105 476 N HN -0.102 nan 8.380 nan 0.000 0.444 477 S N 0.730 116.220 115.700 -0.349 0.000 2.414 477 S HA -0.038 4.435 4.470 0.004 0.000 0.227 477 S C 0.319 174.803 174.600 -0.194 0.000 1.022 477 S CA 0.632 58.725 58.200 -0.179 0.000 0.958 477 S CB 0.012 63.154 63.200 -0.096 0.000 0.797 477 S HN 0.651 nan 8.310 nan 0.000 0.493 478 Q N -0.564 119.094 119.800 -0.237 0.000 2.423 478 Q HA 0.528 4.870 4.340 0.004 0.000 0.278 478 Q C 0.282 176.111 176.000 -0.285 0.000 1.097 478 Q CA -0.547 55.110 55.803 -0.244 0.000 0.809 478 Q CB 2.019 30.652 28.738 -0.175 0.000 1.391 478 Q HN 0.105 nan 8.270 nan 0.000 0.428 479 L N 0.544 121.597 121.223 -0.284 0.000 2.046 479 L HA -0.016 4.327 4.340 0.004 0.000 0.208 479 L C 0.564 177.253 176.870 -0.301 0.000 1.077 479 L CA 1.328 56.016 54.840 -0.252 0.000 0.747 479 L CB -0.083 41.827 42.059 -0.248 0.000 0.896 479 L HN 0.488 nan 8.230 nan 0.000 0.432 480 I N -0.184 120.119 120.570 -0.446 0.000 2.389 480 I HA 0.381 4.553 4.170 0.004 0.000 0.288 480 I C -0.260 175.230 176.117 -1.045 0.000 0.999 480 I CA -0.352 60.529 61.300 -0.699 0.000 1.129 480 I CB 1.562 39.090 38.000 -0.788 0.000 1.288 480 I HN 0.067 nan 8.210 nan 0.000 0.444 481 R N 4.376 124.408 120.500 -0.780 0.000 2.680 481 R HA 0.457 4.800 4.340 0.004 0.000 0.269 481 R C -1.718 174.328 176.300 -0.423 0.000 1.026 481 R CA -1.018 54.746 56.100 -0.560 0.000 0.889 481 R CB 2.610 32.766 30.300 -0.239 0.000 1.241 481 R HN 0.424 nan 8.270 nan 0.000 0.463 482 Y N 0.411 120.733 120.300 0.037 0.000 2.320 482 Y HA 0.424 4.976 4.550 0.004 0.000 0.324 482 Y C 0.940 176.898 175.900 0.097 0.000 1.190 482 Y CA -0.617 57.561 58.100 0.130 0.000 1.215 482 Y CB 1.392 40.031 38.460 0.298 0.000 1.221 482 Y HN 0.628 nan 8.280 nan 0.000 0.486 483 A N 1.739 124.705 122.820 0.244 0.000 2.466 483 A HA 0.520 4.842 4.320 0.004 0.000 0.238 483 A C 0.474 177.951 177.584 -0.178 0.000 1.074 483 A CA 0.349 52.367 52.037 -0.031 0.000 0.774 483 A CB -0.264 18.703 19.000 -0.055 0.000 1.015 483 A HN 0.890 nan 8.150 nan 0.000 0.498 484 G N -0.351 108.237 108.800 -0.353 0.000 2.566 484 G HA2 0.575 4.537 3.960 0.004 0.000 0.311 484 G HA3 0.575 4.537 3.960 0.004 0.000 0.311 484 G C -1.405 173.255 174.900 -0.400 0.000 1.322 484 G CA -0.291 44.638 45.100 -0.286 0.000 0.969 484 G HN 0.552 nan 8.290 nan 0.000 0.490 485 Y N 1.219 121.537 120.300 0.031 0.000 2.332 485 Y HA 0.409 4.962 4.550 0.004 0.000 0.326 485 Y C 0.403 176.304 175.900 0.002 0.000 0.978 485 Y CA -1.055 57.060 58.100 0.025 0.000 1.205 485 Y CB 2.364 40.838 38.460 0.024 0.000 1.131 485 Y HN 0.439 nan 8.280 nan 0.000 0.462 486 K N 3.455 123.930 120.400 0.124 0.000 2.368 486 K HA 0.186 4.509 4.320 0.004 0.000 0.282 486 K C -0.238 176.406 176.600 0.072 0.000 1.035 486 K CA -0.117 56.212 56.287 0.071 0.000 0.973 486 K CB 0.542 33.068 32.500 0.042 0.000 0.957 486 K HN 0.534 nan 8.250 nan 0.000 0.474 487 Q N 4.482 124.311 119.800 0.048 0.000 2.185 487 Q HA 0.246 4.589 4.340 0.004 0.000 0.225 487 Q C -1.625 174.384 176.000 0.015 0.000 0.983 487 Q CA -1.866 53.953 55.803 0.027 0.000 0.950 487 Q CB 0.238 28.984 28.738 0.014 0.000 1.176 487 Q HN 0.494 nan 8.270 nan 0.000 0.510 488 P HA -0.132 nan 4.420 nan 0.000 0.221 488 P C 0.338 177.639 177.300 0.002 0.000 1.150 488 P CA 1.228 64.329 63.100 0.002 0.000 0.800 488 P CB 0.058 31.755 31.700 -0.005 0.000 0.787 489 D N -1.130 119.270 120.400 0.001 0.000 2.332 489 D HA 0.110 4.753 4.640 0.004 0.000 0.244 489 D C 1.442 177.745 176.300 0.005 0.000 1.136 489 D CA 0.449 54.450 54.000 0.001 0.000 0.884 489 D CB -0.923 39.876 40.800 -0.002 0.000 0.906 489 D HN 0.242 nan 8.370 nan 0.000 0.520 490 G N -0.129 108.675 108.800 0.008 0.000 2.267 490 G HA2 -0.341 3.621 3.960 0.004 0.000 0.257 490 G HA3 -0.341 3.621 3.960 0.004 0.000 0.257 490 G C 0.628 175.536 174.900 0.012 0.000 0.998 490 G CA 0.632 45.738 45.100 0.011 0.000 0.620 490 G HN 0.887 nan 8.290 nan 0.000 0.529 491 S N -0.481 115.226 115.700 0.011 0.000 2.633 491 S HA 0.693 5.166 4.470 0.004 0.000 0.257 491 S C 0.084 174.694 174.600 0.016 0.000 1.265 491 S CA 0.946 59.152 58.200 0.011 0.000 0.980 491 S CB 1.667 64.872 63.200 0.008 0.000 1.017 491 S HN 0.851 nan 8.310 nan 0.000 0.577 492 T N 1.195 115.755 114.554 0.010 0.000 2.916 492 T HA 0.536 4.889 4.350 0.004 0.000 0.298 492 T C -1.361 173.347 174.700 0.013 0.000 1.031 492 T CA -0.550 61.558 62.100 0.014 0.000 0.993 492 T CB 1.314 70.174 68.868 -0.013 0.000 1.045 492 T HN 0.649 nan 8.240 nan 0.000 0.454 493 L N 3.037 124.302 121.223 0.070 0.000 2.305 493 L HA 0.805 5.147 4.340 0.004 0.000 0.284 493 L C 0.513 177.452 176.870 0.116 0.000 1.013 493 L CA 1.065 55.959 54.840 0.090 0.000 0.819 493 L CB 0.139 42.277 42.059 0.131 0.000 1.227 493 L HN 1.036 nan 8.230 nan 0.000 0.417 494 G N 3.978 112.758 108.800 -0.033 0.000 2.466 494 G HA2 -0.183 3.780 3.960 0.004 0.000 0.218 494 G HA3 -0.183 3.780 3.960 0.004 0.000 0.218 494 G C -0.972 173.649 174.900 -0.465 0.000 1.237 494 G CA -0.072 44.971 45.100 -0.096 0.000 0.954 494 G HN 0.832 nan 8.290 nan 0.000 0.580 495 D N 1.516 121.768 120.400 -0.246 0.000 2.347 495 D HA 0.546 5.189 4.640 0.004 0.000 0.235 495 D C -1.021 175.196 176.300 -0.138 0.000 1.149 495 D CA -1.952 51.871 54.000 -0.294 0.000 0.850 495 D CB 1.429 42.390 40.800 0.269 0.000 1.061 495 D HN -0.015 nan 8.370 nan 0.000 0.487 496 P HA -0.090 nan 4.420 nan 0.000 0.219 496 P C 0.892 178.196 177.300 0.006 0.000 1.146 496 P CA 1.032 64.096 63.100 -0.061 0.000 0.808 496 P CB 0.254 31.922 31.700 -0.053 0.000 0.779 497 A N -0.693 122.155 122.820 0.047 0.000 2.125 497 A HA -0.138 4.185 4.320 0.004 0.000 0.219 497 A C 1.604 179.243 177.584 0.091 0.000 1.156 497 A CA 1.469 53.558 52.037 0.087 0.000 0.671 497 A CB -0.835 18.246 19.000 0.135 0.000 0.794 497 A HN 0.158 nan 8.150 nan 0.000 0.459 498 N N -0.969 117.775 118.700 0.073 0.000 2.200 498 N HA 0.142 4.885 4.740 0.004 0.000 0.224 498 N C 1.097 176.633 175.510 0.043 0.000 1.179 498 N CA 0.183 53.286 53.050 0.089 0.000 0.877 498 N CB 0.633 39.180 38.487 0.100 0.000 1.072 498 N HN 0.168 nan 8.380 nan 0.000 0.519 499 V N 1.072 120.988 119.914 0.003 0.000 2.255 499 V HA -0.266 3.857 4.120 0.004 0.000 0.247 499 V C 2.569 178.638 176.094 -0.042 0.000 1.051 499 V CA 1.862 64.140 62.300 -0.037 0.000 1.018 499 V CB -0.342 31.471 31.823 -0.016 0.000 0.641 499 V HN 0.370 nan 8.190 nan 0.000 0.445 500 Q N -1.020 118.766 119.800 -0.024 0.000 2.020 500 Q HA -0.248 4.094 4.340 0.004 0.000 0.202 500 Q C 2.203 178.080 176.000 -0.205 0.000 0.982 500 Q CA 2.315 58.059 55.803 -0.099 0.000 0.838 500 Q CB -0.250 28.445 28.738 -0.073 0.000 0.899 500 Q HN 0.613 nan 8.270 nan 0.000 0.423 501 F N 1.129 120.908 119.950 -0.283 0.000 2.095 501 F HA -0.254 4.275 4.527 0.004 0.000 0.298 501 F C 2.193 177.868 175.800 -0.209 0.000 1.104 501 F CA 2.097 59.909 58.000 -0.313 0.000 1.232 501 F CB -0.729 38.173 39.000 -0.162 0.000 0.987 501 F HN 0.048 nan 8.300 nan 0.000 0.475 502 T N 0.132 114.592 114.554 -0.157 0.000 2.620 502 T HA -0.319 4.033 4.350 0.004 0.000 0.267 502 T C 1.745 176.335 174.700 -0.185 0.000 1.044 502 T CA 2.134 64.115 62.100 -0.200 0.000 1.161 502 T CB -0.517 68.245 68.868 -0.177 0.000 0.862 502 T HN 0.390 nan 8.240 nan 0.000 0.438 503 E N 0.224 120.331 120.200 -0.155 0.000 2.085 503 E HA -0.098 4.255 4.350 0.004 0.000 0.194 503 E C 2.198 178.692 176.600 -0.176 0.000 0.994 503 E CA 1.024 57.356 56.400 -0.113 0.000 0.801 503 E CB -0.299 29.336 29.700 -0.108 0.000 0.743 503 E HN 0.500 nan 8.360 nan 0.000 0.453 504 I N 0.431 120.814 120.570 -0.313 0.000 2.127 504 I HA -0.379 3.794 4.170 0.004 0.000 0.241 504 I C 2.425 178.366 176.117 -0.295 0.000 1.075 504 I CA 0.856 61.969 61.300 -0.311 0.000 1.334 504 I CB -0.443 37.313 38.000 -0.405 0.000 1.040 504 I HN 0.306 nan 8.210 nan 0.000 0.405 505 C N 0.935 119.959 119.300 -0.460 0.000 2.398 505 C HA -0.195 4.268 4.460 0.004 0.000 0.276 505 C C 2.754 177.750 174.990 0.011 0.000 1.222 505 C CA 0.730 59.562 59.018 -0.310 0.000 1.746 505 C CB -0.956 26.491 27.740 -0.488 0.000 2.039 505 C HN 0.438 nan 8.230 nan 0.000 0.470 506 I N 0.271 120.900 120.570 0.097 0.000 2.163 506 I HA -0.302 3.871 4.170 0.004 0.000 0.243 506 I C 2.821 178.945 176.117 0.012 0.000 1.085 506 I CA 1.773 63.148 61.300 0.124 0.000 1.347 506 I CB -0.676 37.392 38.000 0.113 0.000 1.044 506 I HN 0.497 nan 8.210 nan 0.000 0.408 507 Q N 0.442 120.214 119.800 -0.048 0.000 2.226 507 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 507 Q C 1.700 177.644 176.000 -0.094 0.000 0.975 507 Q CA 1.042 56.797 55.803 -0.082 0.000 0.866 507 Q CB 0.180 28.849 28.738 -0.115 0.000 0.915 507 Q HN 0.499 nan 8.270 nan 0.000 0.440 508 Q N -1.184 118.562 119.800 -0.090 0.000 2.444 508 Q HA 0.089 4.431 4.340 0.004 0.000 0.206 508 Q C 0.960 176.922 176.000 -0.062 0.000 0.948 508 Q CA 0.883 56.631 55.803 -0.093 0.000 0.946 508 Q CB 0.831 29.498 28.738 -0.118 0.000 1.027 508 Q HN 0.561 nan 8.270 nan 0.000 0.513 509 G N 0.218 109.002 108.800 -0.027 0.000 2.159 509 G HA2 -0.231 3.731 3.960 0.004 0.000 0.227 509 G HA3 -0.231 3.731 3.960 0.004 0.000 0.227 509 G C -0.421 174.506 174.900 0.044 0.000 0.986 509 G CA -0.199 44.892 45.100 -0.015 0.000 0.651 509 G HN 0.345 nan 8.290 nan 0.000 0.523 510 W N 3.583 124.817 121.300 -0.111 0.000 2.385 510 W HA 0.493 5.155 4.660 0.004 0.000 0.336 510 W C 0.339 176.830 176.519 -0.046 0.000 1.351 510 W CA -0.343 56.953 57.345 -0.081 0.000 1.295 510 W CB 0.605 30.016 29.460 -0.082 0.000 1.239 510 W HN 0.007 nan 8.180 nan 0.000 0.565 511 K N 6.780 126.906 120.400 -0.457 0.000 2.273 511 K HA 0.408 4.731 4.320 0.004 0.000 0.287 511 K C -0.044 175.947 176.600 -1.014 0.000 1.089 511 K CA -0.240 55.728 56.287 -0.531 0.000 0.909 511 K CB 0.277 32.578 32.500 -0.332 0.000 1.123 511 K HN 0.478 nan 8.250 nan 0.000 0.473 512 A N 5.304 127.575 122.820 -0.914 0.000 2.362 512 A HA 0.297 4.620 4.320 0.004 0.000 0.276 512 A C -1.100 176.153 177.584 -0.551 0.000 1.153 512 A CA -1.080 50.315 52.037 -1.069 0.000 0.813 512 A CB 0.214 19.012 19.000 -0.336 0.000 1.081 512 A HN 0.396 nan 8.150 nan 0.000 0.507 513 P HA -0.106 nan 4.420 nan 0.000 0.223 513 P C -0.059 177.104 177.300 -0.229 0.000 1.151 513 P CA 0.355 63.331 63.100 -0.208 0.000 0.787 513 P CB -0.003 31.668 31.700 -0.048 0.000 0.788 514 R N -0.985 119.314 120.500 -0.335 0.000 3.261 514 R HA -0.082 4.260 4.340 0.004 0.000 0.257 514 R C 0.696 176.818 176.300 -0.295 0.000 1.014 514 R CA 0.245 55.894 56.100 -0.752 0.000 0.681 514 R CB -2.438 27.428 30.300 -0.723 0.000 1.155 514 R HN 0.368 nan 8.270 nan 0.000 0.424 515 G N -0.471 108.337 108.800 0.014 0.000 2.753 515 G HA2 0.401 4.363 3.960 0.004 0.000 0.285 515 G HA3 0.401 4.363 3.960 0.004 0.000 0.285 515 G C 0.281 175.264 174.900 0.139 0.000 1.344 515 G CA -0.595 44.549 45.100 0.073 0.000 1.050 515 G HN 0.237 nan 8.290 nan 0.000 0.532 516 R N -1.557 118.951 120.500 0.013 0.000 2.276 516 R HA 0.206 4.548 4.340 0.004 0.000 0.203 516 R C -0.212 175.739 176.300 -0.582 0.000 1.017 516 R CA 0.704 56.664 56.100 -0.233 0.000 1.010 516 R CB -0.141 29.947 30.300 -0.352 0.000 0.900 516 R HN 0.358 nan 8.270 nan 0.000 0.469 517 F N 0.440 120.443 119.950 0.089 0.000 2.514 517 F HA 0.232 4.761 4.527 0.004 0.000 0.374 517 F C -1.133 174.764 175.800 0.162 0.000 1.532 517 F CA -1.191 56.676 58.000 -0.221 0.000 1.082 517 F CB 0.803 39.498 39.000 -0.508 0.000 1.610 517 F HN -0.158 nan 8.300 nan 0.000 0.531 518 D N 1.682 122.369 120.400 0.479 0.000 2.317 518 D HA 0.209 4.851 4.640 0.004 0.000 0.252 518 D C 0.189 176.827 176.300 0.562 0.000 1.174 518 D CA 0.043 54.357 54.000 0.523 0.000 0.866 518 D CB 2.220 43.381 40.800 0.602 0.000 1.127 518 D HN -0.066 nan 8.370 nan 0.000 0.467 519 V N 3.748 123.928 119.914 0.442 0.000 2.485 519 V HA 0.005 4.127 4.120 0.004 0.000 0.287 519 V C 0.971 177.120 176.094 0.091 0.000 1.022 519 V CA -0.284 62.137 62.300 0.202 0.000 1.067 519 V CB 0.143 32.034 31.823 0.113 0.000 0.967 519 V HN 0.358 nan 8.190 nan 0.000 0.479 520 L N 8.390 129.560 121.223 -0.087 0.000 2.464 520 L HA 0.308 4.651 4.340 0.004 0.000 0.264 520 L C -1.677 175.004 176.870 -0.316 0.000 1.199 520 L CA -1.331 53.304 54.840 -0.341 0.000 0.818 520 L CB 0.655 42.600 42.059 -0.191 0.000 1.102 520 L HN 0.478 nan 8.230 nan 0.000 0.473 521 P HA 0.173 nan 4.420 nan 0.000 0.276 521 P C -1.016 176.226 177.300 -0.096 0.000 1.252 521 P CA -0.475 62.445 63.100 -0.300 0.000 0.802 521 P CB 0.791 32.179 31.700 -0.520 0.000 1.035 522 L N 1.379 122.630 121.223 0.046 0.000 2.331 522 L HA 0.245 4.588 4.340 0.004 0.000 0.278 522 L C 0.463 177.425 176.870 0.154 0.000 1.106 522 L CA -0.732 54.190 54.840 0.137 0.000 0.824 522 L CB 0.378 42.559 42.059 0.204 0.000 1.142 522 L HN 0.240 nan 8.230 nan 0.000 0.443 523 L N 5.885 127.225 121.223 0.195 0.000 2.294 523 L HA 0.518 4.861 4.340 0.004 0.000 0.283 523 L C -0.779 176.100 176.870 0.016 0.000 1.015 523 L CA -0.047 54.831 54.840 0.063 0.000 0.831 523 L CB 0.895 43.031 42.059 0.128 0.000 1.217 523 L HN 0.376 nan 8.230 nan 0.000 0.420 524 L N 4.769 125.971 121.223 -0.035 0.000 2.356 524 L HA 0.553 4.896 4.340 0.004 0.000 0.277 524 L C -0.414 176.353 176.870 -0.172 0.000 0.996 524 L CA -0.580 54.235 54.840 -0.042 0.000 0.822 524 L CB 1.919 43.995 42.059 0.029 0.000 1.256 524 L HN 0.582 nan 8.230 nan 0.000 0.413 525 Q N 2.929 122.635 119.800 -0.156 0.000 2.347 525 Q HA 0.709 5.052 4.340 0.004 0.000 0.262 525 Q C -1.227 174.640 176.000 -0.223 0.000 0.980 525 Q CA -0.545 55.143 55.803 -0.191 0.000 0.867 525 Q CB 1.937 30.665 28.738 -0.016 0.000 1.242 525 Q HN 0.776 nan 8.270 nan 0.000 0.453 526 A N 4.321 126.940 122.820 -0.336 0.000 2.318 526 A HA 0.363 4.686 4.320 0.004 0.000 0.324 526 A C 0.209 177.267 177.584 -0.876 0.000 1.170 526 A CA -0.365 51.224 52.037 -0.748 0.000 0.810 526 A CB 0.685 19.476 19.000 -0.349 0.000 1.198 526 A HN 1.128 nan 8.150 nan 0.000 0.484 527 N N 0.962 118.719 118.700 -1.571 0.000 2.714 527 N HA -0.262 4.481 4.740 0.004 0.000 0.250 527 N C 1.008 176.356 175.510 -0.270 0.000 1.117 527 N CA 1.455 54.108 53.050 -0.662 0.000 0.719 527 N CB -0.692 37.613 38.487 -0.303 0.000 1.081 527 N HN 2.223 nan 8.380 nan 0.000 0.557 528 G N -1.368 107.282 108.800 -0.250 0.000 2.199 528 G HA2 -0.301 3.662 3.960 0.004 0.000 0.254 528 G HA3 -0.301 3.662 3.960 0.004 0.000 0.254 528 G C 0.123 174.984 174.900 -0.066 0.000 0.982 528 G CA 0.419 45.433 45.100 -0.143 0.000 0.632 528 G HN 0.545 nan 8.290 nan 0.000 0.529 529 N N 1.422 120.047 118.700 -0.125 0.000 2.399 529 N HA 0.294 5.037 4.740 0.004 0.000 0.250 529 N C -0.105 175.333 175.510 -0.118 0.000 1.272 529 N CA -0.187 52.817 53.050 -0.078 0.000 0.928 529 N CB 0.276 38.706 38.487 -0.093 0.000 1.158 529 N HN 0.189 nan 8.380 nan 0.000 0.463 530 D N 1.338 121.680 120.400 -0.096 0.000 2.472 530 D HA 0.072 4.715 4.640 0.004 0.000 0.237 530 D C -1.815 174.234 176.300 -0.417 0.000 1.141 530 D CA -0.348 53.474 54.000 -0.296 0.000 0.875 530 D CB 0.076 40.878 40.800 0.004 0.000 1.192 530 D HN 0.281 nan 8.370 nan 0.000 0.450 531 P HA 0.126 nan 4.420 nan 0.000 0.272 531 P C -0.650 176.410 177.300 -0.400 0.000 1.230 531 P CA -0.212 62.468 63.100 -0.699 0.000 0.788 531 P CB 1.041 31.885 31.700 -1.427 0.000 0.949 532 E N 0.396 120.419 120.200 -0.295 0.000 2.288 532 E HA 0.463 4.816 4.350 0.004 0.000 0.268 532 E C -0.560 175.803 176.600 -0.396 0.000 0.885 532 E CA -0.994 55.208 56.400 -0.330 0.000 0.767 532 E CB 1.737 31.238 29.700 -0.332 0.000 1.220 532 E HN 0.337 nan 8.360 nan 0.000 0.427 533 L N 2.162 123.048 121.223 -0.561 0.000 2.375 533 L HA 0.502 4.844 4.340 0.004 0.000 0.271 533 L C -0.870 175.467 176.870 -0.888 0.000 1.107 533 L CA -0.186 54.367 54.840 -0.480 0.000 0.806 533 L CB 0.322 42.195 42.059 -0.310 0.000 1.146 533 L HN 0.467 nan 8.230 nan 0.000 0.447 534 F N 0.229 120.007 119.950 -0.286 0.000 2.628 534 F HA 0.289 4.818 4.527 0.004 0.000 0.309 534 F C -0.251 175.386 175.800 -0.272 0.000 1.108 534 F CA -0.658 57.056 58.000 -0.476 0.000 0.971 534 F CB 1.770 40.224 39.000 -0.911 0.000 1.279 534 F HN 0.319 nan 8.300 nan 0.000 0.441 535 Q N 3.352 123.135 119.800 -0.028 0.000 2.331 535 Q HA 0.525 4.867 4.340 0.004 0.000 0.257 535 Q C -0.644 175.525 176.000 0.281 0.000 0.957 535 Q CA -0.560 55.317 55.803 0.123 0.000 0.923 535 Q CB 0.973 29.793 28.738 0.136 0.000 1.212 535 Q HN 0.661 nan 8.270 nan 0.000 0.443 536 I N 6.703 127.459 120.570 0.310 0.000 2.683 536 I HA 0.014 4.186 4.170 0.004 0.000 0.286 536 I C -1.929 174.325 176.117 0.229 0.000 1.175 536 I CA -1.576 59.914 61.300 0.318 0.000 1.429 536 I CB 0.292 38.379 38.000 0.144 0.000 1.371 536 I HN 0.470 nan 8.210 nan 0.000 0.569 537 P HA 0.009 nan 4.420 nan 0.000 0.261 537 P C -2.023 175.340 177.300 0.105 0.000 1.183 537 P CA -0.735 62.455 63.100 0.150 0.000 0.761 537 P CB 0.153 31.920 31.700 0.111 0.000 0.785 538 P HA -0.178 nan 4.420 nan 0.000 0.218 538 P C 1.273 178.613 177.300 0.068 0.000 1.149 538 P CA 1.279 64.433 63.100 0.090 0.000 0.817 538 P CB -0.202 31.554 31.700 0.094 0.000 0.785 539 E N -0.516 119.719 120.200 0.059 0.000 2.472 539 E HA -0.121 4.232 4.350 0.004 0.000 0.200 539 E C 1.246 177.867 176.600 0.034 0.000 1.046 539 E CA 0.886 57.311 56.400 0.043 0.000 0.871 539 E CB -0.777 28.945 29.700 0.037 0.000 0.806 539 E HN 0.217 nan 8.360 nan 0.000 0.533 540 L N 0.763 122.009 121.223 0.037 0.000 2.513 540 L HA 0.104 4.446 4.340 0.004 0.000 0.222 540 L C 0.624 177.510 176.870 0.027 0.000 1.096 540 L CA 0.339 55.193 54.840 0.024 0.000 0.857 540 L CB 0.569 42.635 42.059 0.011 0.000 1.026 540 L HN -0.116 nan 8.230 nan 0.000 0.469 541 V N 1.798 121.733 119.914 0.036 0.000 2.322 541 V HA 0.156 4.279 4.120 0.004 0.000 0.258 541 V C 0.087 176.211 176.094 0.050 0.000 1.074 541 V CA -0.776 61.544 62.300 0.034 0.000 0.909 541 V CB 0.817 32.661 31.823 0.035 0.000 1.090 541 V HN 0.004 nan 8.190 nan 0.000 0.486 542 L N 5.851 127.105 121.223 0.051 0.000 2.410 542 L HA 0.344 4.687 4.340 0.004 0.000 0.273 542 L C 0.241 177.144 176.870 0.055 0.000 1.144 542 L CA 0.805 55.667 54.840 0.037 0.000 0.863 542 L CB 0.149 42.222 42.059 0.024 0.000 1.140 542 L HN 0.650 nan 8.230 nan 0.000 0.463 543 E N 3.316 123.531 120.200 0.025 0.000 2.277 543 E HA 0.597 4.950 4.350 0.004 0.000 0.266 543 E C -1.441 175.115 176.600 -0.074 0.000 0.901 543 E CA -0.980 55.437 56.400 0.028 0.000 0.782 543 E CB 2.479 32.229 29.700 0.083 0.000 1.228 543 E HN 0.361 nan 8.360 nan 0.000 0.424 544 V N 3.303 123.149 119.914 -0.115 0.000 2.376 544 V HA 0.300 4.423 4.120 0.004 0.000 0.287 544 V C -2.363 173.704 176.094 -0.044 0.000 1.015 544 V CA -2.039 60.144 62.300 -0.195 0.000 0.834 544 V CB 1.297 32.773 31.823 -0.578 0.000 1.001 544 V HN 0.545 nan 8.190 nan 0.000 0.428 545 P HA 0.233 nan 4.420 nan 0.000 0.271 545 P C -0.728 176.616 177.300 0.072 0.000 1.216 545 P CA -0.113 62.992 63.100 0.008 0.000 0.771 545 P CB 0.713 32.417 31.700 0.006 0.000 0.864 546 I N 4.547 125.200 120.570 0.138 0.000 2.304 546 I HA 0.301 4.473 4.170 0.004 0.000 0.291 546 I C 1.165 177.459 176.117 0.296 0.000 1.018 546 I CA -0.339 61.102 61.300 0.236 0.000 1.260 546 I CB 0.112 38.324 38.000 0.354 0.000 1.390 546 I HN 0.434 nan 8.210 nan 0.000 0.475 547 R N 5.405 126.030 120.500 0.208 0.000 2.888 547 R HA 0.533 4.876 4.340 0.004 0.000 0.266 547 R C -1.079 175.229 176.300 0.015 0.000 1.020 547 R CA -0.667 55.564 56.100 0.219 0.000 0.963 547 R CB 2.071 32.495 30.300 0.207 0.000 1.197 547 R HN 0.559 nan 8.270 nan 0.000 0.481 548 H N 1.533 120.448 119.070 -0.258 0.000 2.529 548 H HA 0.346 4.905 4.556 0.004 0.000 0.348 548 H C -1.891 173.117 175.328 -0.534 0.000 1.152 548 H CA -2.220 53.510 56.048 -0.529 0.000 1.202 548 H CB 2.464 31.771 29.762 -0.758 0.000 1.562 548 H HN 0.332 nan 8.280 nan 0.000 0.515 549 P HA 0.043 nan 4.420 nan 0.000 0.237 549 P C 0.259 177.272 177.300 -0.479 0.000 1.178 549 P CA 0.892 63.317 63.100 -1.125 0.000 0.766 549 P CB 0.714 31.533 31.700 -1.467 0.000 0.876 550 K N -2.130 118.137 120.400 -0.222 0.000 2.511 550 K HA 0.178 4.500 4.320 0.004 0.000 0.206 550 K C -0.083 176.393 176.600 -0.207 0.000 1.333 550 K CA -0.007 56.125 56.287 -0.258 0.000 0.957 550 K CB 0.469 32.732 32.500 -0.396 0.000 1.172 550 K HN -0.028 nan 8.250 nan 0.000 0.547 551 F N 2.289 122.102 119.950 -0.229 0.000 2.350 551 F HA 0.143 4.673 4.527 0.004 0.000 0.365 551 F C 1.133 176.641 175.800 -0.486 0.000 1.122 551 F CA -1.595 56.047 58.000 -0.598 0.000 1.139 551 F CB 0.999 39.274 39.000 -1.208 0.000 1.220 551 F HN -0.024 nan 8.300 nan 0.000 0.499 552 D N 3.552 123.894 120.400 -0.096 0.000 2.277 552 D HA -0.123 4.519 4.640 0.004 0.000 0.208 552 D C 1.923 178.259 176.300 0.059 0.000 0.962 552 D CA 0.754 54.760 54.000 0.010 0.000 0.865 552 D CB 0.017 40.866 40.800 0.081 0.000 0.939 552 D HN 0.612 nan 8.370 nan 0.000 0.510 553 W N -0.580 120.819 121.300 0.165 0.000 2.699 553 W HA 0.001 4.663 4.660 0.004 0.000 0.249 553 W C 1.070 177.654 176.519 0.107 0.000 1.280 553 W CA -0.458 56.943 57.345 0.093 0.000 1.345 553 W CB -1.141 28.327 29.460 0.014 0.000 1.128 553 W HN -0.083 nan 8.180 nan 0.000 0.642 554 F N 3.819 123.609 119.950 -0.268 0.000 2.113 554 F HA -0.196 4.334 4.527 0.004 0.000 0.297 554 F C 2.756 178.584 175.800 0.047 0.000 1.103 554 F CA 3.036 60.918 58.000 -0.197 0.000 1.248 554 F CB -0.360 38.452 39.000 -0.314 0.000 0.999 554 F HN -0.160 nan 8.300 nan 0.000 0.475 555 K N -0.421 120.162 120.400 0.305 0.000 2.160 555 K HA -0.226 4.097 4.320 0.004 0.000 0.206 555 K C 1.255 177.942 176.600 0.145 0.000 1.047 555 K CA 2.041 58.461 56.287 0.222 0.000 0.930 555 K CB -0.783 31.818 32.500 0.169 0.000 0.720 555 K HN 0.237 nan 8.250 nan 0.000 0.450 556 D N 1.210 121.700 120.400 0.150 0.000 2.371 556 D HA -0.032 4.610 4.640 0.004 0.000 0.221 556 D C 1.768 178.116 176.300 0.081 0.000 0.986 556 D CA 0.572 54.643 54.000 0.120 0.000 0.899 556 D CB 0.010 40.895 40.800 0.141 0.000 0.902 556 D HN 0.303 nan 8.370 nan 0.000 0.530 557 L N 0.021 121.266 121.223 0.037 0.000 2.456 557 L HA -0.023 4.319 4.340 0.004 0.000 0.224 557 L C 1.706 178.594 176.870 0.030 0.000 1.148 557 L CA 0.714 55.537 54.840 -0.028 0.000 0.825 557 L CB -0.479 41.453 42.059 -0.213 0.000 0.937 557 L HN 0.111 nan 8.230 nan 0.000 0.450 558 G N 0.362 109.201 108.800 0.064 0.000 2.153 558 G HA2 -0.288 3.674 3.960 0.004 0.000 0.252 558 G HA3 -0.288 3.674 3.960 0.004 0.000 0.252 558 G C 0.166 175.137 174.900 0.119 0.000 0.994 558 G CA -0.070 45.096 45.100 0.109 0.000 0.698 558 G HN 0.255 nan 8.290 nan 0.000 0.521 559 L N 0.113 121.353 121.223 0.030 0.000 2.371 559 L HA 0.637 4.980 4.340 0.004 0.000 0.272 559 L C 0.771 177.521 176.870 -0.200 0.000 1.124 559 L CA -0.069 54.711 54.840 -0.100 0.000 0.816 559 L CB 1.116 43.076 42.059 -0.164 0.000 1.129 559 L HN 0.477 nan 8.230 nan 0.000 0.448 560 K N 1.750 121.821 120.400 -0.548 0.000 2.522 560 K HA 0.534 4.856 4.320 0.004 0.000 0.275 560 K C -1.888 174.724 176.600 0.021 0.000 1.006 560 K CA -1.030 55.105 56.287 -0.253 0.000 0.890 560 K CB 2.475 34.766 32.500 -0.349 0.000 1.475 560 K HN 0.562 nan 8.250 nan 0.000 0.441 561 W N 2.315 123.615 121.300 -0.000 0.000 3.107 561 W HA 0.325 4.988 4.660 0.005 0.000 0.331 561 W C -1.087 175.559 176.519 0.212 0.000 1.204 561 W CA -0.899 56.533 57.345 0.146 0.000 1.184 561 W CB 1.679 31.138 29.460 -0.003 0.000 1.421 561 W HN 0.718 nan 8.180 nan 0.000 0.544 562 Y N 0.599 120.813 120.300 -0.143 0.000 2.379 562 Y HA 0.474 5.026 4.550 0.004 0.000 0.337 562 Y C 1.049 177.152 175.900 0.338 0.000 1.238 562 Y CA 0.439 58.532 58.100 -0.011 0.000 1.405 562 Y CB 0.100 38.413 38.460 -0.246 0.000 1.310 562 Y HN 0.441 nan 8.280 nan 0.000 0.569 563 G N 1.400 110.438 108.800 0.398 0.000 2.603 563 G HA2 0.035 3.997 3.960 0.004 0.000 0.214 563 G HA3 0.035 3.997 3.960 0.004 0.000 0.214 563 G C -0.343 174.897 174.900 0.567 0.000 1.140 563 G CA 0.017 45.406 45.100 0.482 0.000 0.800 563 G HN 0.544 nan 8.290 nan 0.000 0.533 564 L N 2.468 123.981 121.223 0.484 0.000 2.277 564 L HA 0.519 4.862 4.340 0.004 0.000 0.284 564 L C -2.444 174.563 176.870 0.229 0.000 1.028 564 L CA -2.793 52.223 54.840 0.294 0.000 0.835 564 L CB 1.772 43.941 42.059 0.182 0.000 1.215 564 L HN -0.201 nan 8.230 nan 0.000 0.425 565 P HA 0.404 nan 4.420 nan 0.000 0.293 565 P C -1.487 175.715 177.300 -0.164 0.000 1.313 565 P CA -0.389 62.586 63.100 -0.208 0.000 0.787 565 P CB 1.573 32.783 31.700 -0.817 0.000 0.910 566 A N 4.069 126.785 122.820 -0.173 0.000 2.457 566 A HA 0.403 4.726 4.320 0.004 0.000 0.283 566 A C -0.552 176.769 177.584 -0.438 0.000 1.166 566 A CA -0.641 51.216 52.037 -0.299 0.000 0.740 566 A CB 0.931 19.769 19.000 -0.269 0.000 1.181 566 A HN 0.292 nan 8.150 nan 0.000 0.446 567 V N 3.165 122.634 119.914 -0.742 0.000 2.470 567 V HA 0.245 4.367 4.120 0.004 0.000 0.276 567 V C 1.257 176.882 176.094 -0.782 0.000 1.040 567 V CA 1.089 62.913 62.300 -0.794 0.000 1.008 567 V CB 1.078 32.308 31.823 -0.988 0.000 0.990 567 V HN 1.092 nan 8.190 nan 0.000 0.477 568 S N 2.254 117.704 115.700 -0.417 0.000 2.559 568 S HA 0.050 4.523 4.470 0.004 0.000 0.226 568 S C 0.855 175.375 174.600 -0.133 0.000 1.000 568 S CA 0.002 58.044 58.200 -0.265 0.000 0.948 568 S CB -0.115 62.970 63.200 -0.193 0.000 0.870 568 S HN 0.818 nan 8.310 nan 0.000 0.497 569 N N 0.853 119.477 118.700 -0.127 0.000 2.204 569 N HA 0.309 5.052 4.740 0.004 0.000 0.219 569 N C -0.103 175.419 175.510 0.020 0.000 1.151 569 N CA -0.315 52.710 53.050 -0.042 0.000 0.867 569 N CB -0.230 38.230 38.487 -0.046 0.000 1.043 569 N HN 0.356 nan 8.380 nan 0.000 0.516 570 M N 0.537 120.164 119.600 0.044 0.000 2.444 570 M HA 0.360 4.843 4.480 0.004 0.000 0.319 570 M C -0.504 175.917 176.300 0.201 0.000 1.183 570 M CA -0.926 54.451 55.300 0.128 0.000 1.032 570 M CB 2.206 34.910 32.600 0.174 0.000 1.569 570 M HN 0.077 nan 8.290 nan 0.000 0.468 571 L N 2.626 123.959 121.223 0.183 0.000 2.317 571 L HA 0.560 4.903 4.340 0.004 0.000 0.281 571 L C -1.473 175.520 176.870 0.205 0.000 1.024 571 L CA -0.949 53.996 54.840 0.175 0.000 0.810 571 L CB 1.268 43.378 42.059 0.085 0.000 1.240 571 L HN 0.584 nan 8.230 nan 0.000 0.427 572 L N 4.907 126.250 121.223 0.201 0.000 2.280 572 L HA 0.452 4.795 4.340 0.004 0.000 0.287 572 L C -0.523 176.373 176.870 0.043 0.000 1.023 572 L CA 0.107 54.950 54.840 0.004 0.000 0.819 572 L CB 1.356 43.428 42.059 0.022 0.000 1.212 572 L HN 0.721 nan 8.230 nan 0.000 0.420 573 E N 5.882 126.022 120.200 -0.101 0.000 2.133 573 E HA 0.537 4.890 4.350 0.004 0.000 0.274 573 E C -1.450 175.068 176.600 -0.137 0.000 0.930 573 E CA -0.514 55.847 56.400 -0.065 0.000 0.770 573 E CB 0.993 30.649 29.700 -0.072 0.000 1.104 573 E HN 0.733 nan 8.360 nan 0.000 0.403 574 I N 3.762 124.256 120.570 -0.125 0.000 2.478 574 I HA 0.319 4.492 4.170 0.004 0.000 0.287 574 I C 0.766 176.627 176.117 -0.428 0.000 1.042 574 I CA -0.709 60.364 61.300 -0.377 0.000 1.067 574 I CB 2.017 39.754 38.000 -0.438 0.000 1.233 574 I HN 0.899 nan 8.210 nan 0.000 0.431 575 G N 4.141 112.652 108.800 -0.481 0.000 2.296 575 G HA2 -0.148 3.814 3.960 0.004 0.000 0.282 575 G HA3 -0.148 3.814 3.960 0.004 0.000 0.282 575 G C 1.016 175.953 174.900 0.062 0.000 1.014 575 G CA 0.799 45.839 45.100 -0.100 0.000 0.812 575 G HN 1.589 nan 8.290 nan 0.000 0.508 576 G N -2.122 106.668 108.800 -0.018 0.000 2.213 576 G HA2 -0.199 3.764 3.960 0.004 0.000 0.236 576 G HA3 -0.199 3.764 3.960 0.004 0.000 0.236 576 G C 0.484 175.351 174.900 -0.054 0.000 0.991 576 G CA 0.393 45.498 45.100 0.008 0.000 0.629 576 G HN 1.314 nan 8.290 nan 0.000 0.517 577 L N 0.654 121.794 121.223 -0.139 0.000 2.418 577 L HA 0.603 4.946 4.340 0.004 0.000 0.265 577 L C 0.363 177.050 176.870 -0.304 0.000 1.143 577 L CA -0.407 54.252 54.840 -0.302 0.000 0.809 577 L CB 0.863 42.620 42.059 -0.503 0.000 1.124 577 L HN 0.134 nan 8.230 nan 0.000 0.456 578 E N 2.257 122.205 120.200 -0.420 0.000 2.145 578 E HA 0.333 4.685 4.350 0.004 0.000 0.262 578 E C -1.473 174.868 176.600 -0.432 0.000 0.883 578 E CA -0.308 55.924 56.400 -0.278 0.000 0.748 578 E CB 1.243 30.855 29.700 -0.146 0.000 1.140 578 E HN 0.283 nan 8.360 nan 0.000 0.417 579 F N 2.013 121.939 119.950 -0.040 0.000 2.313 579 F HA 0.085 4.614 4.527 0.004 0.000 0.369 579 F C 1.586 177.423 175.800 0.062 0.000 1.109 579 F CA -0.432 57.571 58.000 0.004 0.000 1.132 579 F CB 1.076 40.062 39.000 -0.024 0.000 1.291 579 F HN 0.405 nan 8.300 nan 0.000 0.496 580 S N 1.385 117.199 115.700 0.189 0.000 2.489 580 S HA 0.243 4.715 4.470 0.004 0.000 0.228 580 S C 0.816 175.542 174.600 0.209 0.000 0.995 580 S CA 0.200 58.500 58.200 0.166 0.000 0.934 580 S CB 0.073 63.343 63.200 0.117 0.000 0.771 580 S HN 0.480 nan 8.310 nan 0.000 0.522 581 A N 1.023 124.020 122.820 0.295 0.000 2.285 581 A HA 0.603 4.925 4.320 0.004 0.000 0.310 581 A C 0.067 177.900 177.584 0.415 0.000 1.266 581 A CA -0.642 51.598 52.037 0.338 0.000 0.832 581 A CB 0.233 19.453 19.000 0.367 0.000 1.163 581 A HN 1.014 nan 8.150 nan 0.000 0.499 582 C N 0.404 119.890 119.300 0.312 0.000 3.208 582 C HA 0.421 4.884 4.460 0.004 0.000 0.250 582 C C -2.777 172.340 174.990 0.213 0.000 2.195 582 C CA -1.859 57.314 59.018 0.259 0.000 1.303 582 C CB -0.672 27.249 27.740 0.302 0.000 2.376 582 C HN 0.554 nan 8.230 nan 0.000 0.545 583 P HA 0.198 nan 4.420 nan 0.000 0.264 583 P C -0.528 176.751 177.300 -0.035 0.000 1.179 583 P CA 1.212 64.237 63.100 -0.125 0.000 0.763 583 P CB 0.166 31.767 31.700 -0.164 0.000 0.806 584 F N -0.670 119.197 119.950 -0.138 0.000 2.613 584 F HA 0.790 5.320 4.527 0.004 0.000 0.314 584 F C -0.611 175.091 175.800 -0.164 0.000 1.075 584 F CA -1.208 56.723 58.000 -0.116 0.000 0.945 584 F CB 1.491 40.293 39.000 -0.329 0.000 1.310 584 F HN 0.388 nan 8.300 nan 0.000 0.467 585 S N -0.033 115.736 115.700 0.115 0.000 2.579 585 S HA 0.947 5.419 4.470 0.004 0.000 0.272 585 S C -0.720 173.840 174.600 -0.066 0.000 1.141 585 S CA -0.191 58.012 58.200 0.005 0.000 0.843 585 S CB 1.519 64.796 63.200 0.129 0.000 1.122 585 S HN 1.463 nan 8.310 nan 0.000 0.468 586 G N -0.094 108.624 108.800 -0.137 0.000 3.382 586 G HA2 0.748 4.710 3.960 0.004 0.000 0.183 586 G HA3 0.748 4.710 3.960 0.004 0.000 0.183 586 G C -1.424 173.493 174.900 0.028 0.000 1.246 586 G CA -0.212 44.739 45.100 -0.249 0.000 0.828 586 G HN 1.181 nan 8.290 nan 0.000 0.728 587 W N -1.803 119.512 121.300 0.025 0.000 3.025 587 W HA 0.792 5.455 4.660 0.004 0.000 0.343 587 W C -1.787 174.754 176.519 0.036 0.000 1.246 587 W CA -2.142 55.235 57.345 0.053 0.000 1.178 587 W CB 0.491 30.026 29.460 0.125 0.000 1.463 587 W HN 0.428 nan 8.180 nan 0.000 0.578 588 Y N 2.341 122.857 120.300 0.360 0.000 2.301 588 Y HA 0.388 4.941 4.550 0.004 0.000 0.325 588 Y C 0.871 176.844 175.900 0.122 0.000 1.203 588 Y CA -0.964 57.210 58.100 0.124 0.000 1.255 588 Y CB 1.624 40.069 38.460 -0.025 0.000 1.232 588 Y HN 0.410 nan 8.280 nan 0.000 0.501 589 M N 2.334 122.080 119.600 0.244 0.000 2.233 589 M HA 0.288 4.770 4.480 0.004 0.000 0.355 589 M C 1.129 177.432 176.300 0.005 0.000 1.191 589 M CA 0.153 55.530 55.300 0.128 0.000 1.101 589 M CB 1.108 33.762 32.600 0.090 0.000 1.592 589 M HN 0.911 nan 8.290 nan 0.000 0.461 590 G N 1.360 110.123 108.800 -0.061 0.000 2.469 590 G HA2 -0.257 3.706 3.960 0.004 0.000 0.220 590 G HA3 -0.257 3.706 3.960 0.004 0.000 0.220 590 G C 1.164 175.920 174.900 -0.240 0.000 1.136 590 G CA 1.529 46.504 45.100 -0.210 0.000 0.759 590 G HN 0.877 nan 8.290 nan 0.000 0.562 591 T N -0.626 113.835 114.554 -0.156 0.000 2.881 591 T HA -0.029 4.323 4.350 0.004 0.000 0.270 591 T C 1.908 176.460 174.700 -0.247 0.000 1.068 591 T CA 1.507 63.472 62.100 -0.225 0.000 1.131 591 T CB -0.277 68.419 68.868 -0.286 0.000 0.871 591 T HN 0.527 nan 8.240 nan 0.000 0.479 592 E N 1.170 121.248 120.200 -0.203 0.000 2.097 592 E HA -0.113 4.240 4.350 0.004 0.000 0.196 592 E C 2.072 178.414 176.600 -0.430 0.000 1.000 592 E CA 1.650 57.936 56.400 -0.190 0.000 0.804 592 E CB -0.435 29.286 29.700 0.036 0.000 0.740 592 E HN 0.627 nan 8.360 nan 0.000 0.454 593 I N 0.208 120.349 120.570 -0.715 0.000 2.270 593 I HA -0.049 4.124 4.170 0.004 0.000 0.239 593 I C 2.644 178.217 176.117 -0.908 0.000 1.080 593 I CA 0.989 61.589 61.300 -1.168 0.000 1.383 593 I CB -0.636 36.477 38.000 -1.479 0.000 1.097 593 I HN 0.090 nan 8.210 nan 0.000 0.420 594 G N 0.596 109.070 108.800 -0.544 0.000 2.443 594 G HA2 -0.093 3.869 3.960 0.004 0.000 0.219 594 G HA3 -0.093 3.869 3.960 0.004 0.000 0.219 594 G C 1.572 176.408 174.900 -0.108 0.000 1.131 594 G CA 0.897 45.869 45.100 -0.214 0.000 0.775 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N -0.026 119.781 119.914 -0.180 0.000 2.490 595 V HA 0.098 4.221 4.120 0.004 0.000 0.238 595 V C 2.729 178.757 176.094 -0.110 0.000 1.056 595 V CA 0.777 63.001 62.300 -0.126 0.000 1.075 595 V CB -0.190 31.531 31.823 -0.170 0.000 0.746 595 V HN 0.099 nan 8.190 nan 0.000 0.479 596 R N 0.974 121.378 120.500 -0.161 0.000 2.052 596 R HA 0.039 4.381 4.340 0.004 0.000 0.226 596 R C 2.030 178.281 176.300 -0.082 0.000 1.145 596 R CA 1.226 57.258 56.100 -0.113 0.000 0.952 596 R CB -1.267 28.962 30.300 -0.118 0.000 0.847 596 R HN 0.453 nan 8.270 nan 0.000 0.431 597 N N 0.462 119.024 118.700 -0.229 0.000 2.142 597 N HA -0.117 4.626 4.740 0.004 0.000 0.186 597 N C 1.928 177.458 175.510 0.034 0.000 1.023 597 N CA 1.265 54.181 53.050 -0.224 0.000 0.852 597 N CB -0.360 37.629 38.487 -0.829 0.000 0.998 597 N HN 0.402 nan 8.380 nan 0.000 0.424 598 Y N -0.792 119.442 120.300 -0.110 0.000 2.397 598 Y HA 0.042 4.595 4.550 0.004 0.000 0.292 598 Y C 1.887 177.841 175.900 0.090 0.000 1.115 598 Y CA 0.175 58.287 58.100 0.021 0.000 1.208 598 Y CB 0.346 38.784 38.460 -0.037 0.000 1.046 598 Y HN 0.077 nan 8.280 nan 0.000 0.552 599 C N -1.113 118.298 119.300 0.184 0.000 3.019 599 C HA 0.144 4.606 4.460 0.004 0.000 0.295 599 C C 0.258 175.295 174.990 0.078 0.000 1.256 599 C CA -0.730 58.363 59.018 0.124 0.000 1.706 599 C CB -0.568 27.219 27.740 0.078 0.000 2.153 599 C HN 0.243 nan 8.230 nan 0.000 0.618 600 D N 1.817 122.252 120.400 0.059 0.000 2.571 600 D HA -0.042 4.601 4.640 0.004 0.000 0.231 600 D C 0.836 177.175 176.300 0.066 0.000 1.133 600 D CA 0.657 54.681 54.000 0.041 0.000 0.862 600 D CB 0.275 41.095 40.800 0.034 0.000 1.179 600 D HN 0.430 nan 8.370 nan 0.000 0.474 601 N N 0.102 118.829 118.700 0.045 0.000 2.149 601 N HA -0.170 4.572 4.740 0.004 0.000 0.188 601 N C 1.127 176.667 175.510 0.051 0.000 1.019 601 N CA 1.018 54.099 53.050 0.051 0.000 0.857 601 N CB 0.070 38.579 38.487 0.038 0.000 0.997 601 N HN 0.306 nan 8.380 nan 0.000 0.426 602 S N -0.129 115.597 115.700 0.044 0.000 2.614 602 S HA 0.284 4.756 4.470 0.004 0.000 0.230 602 S C 0.753 175.380 174.600 0.045 0.000 0.952 602 S CA -0.502 57.722 58.200 0.039 0.000 0.949 602 S CB 0.344 63.565 63.200 0.033 0.000 0.786 602 S HN 0.082 nan 8.310 nan 0.000 0.478 603 R N 0.429 120.975 120.500 0.076 0.000 2.647 603 R HA 0.396 4.738 4.340 0.004 0.000 0.124 603 R C 0.621 176.979 176.300 0.095 0.000 1.294 603 R CA -0.422 55.747 56.100 0.115 0.000 1.060 603 R CB -1.023 29.400 30.300 0.204 0.000 1.282 603 R HN 0.332 nan 8.270 nan 0.000 0.430 604 Y N 1.305 121.727 120.300 0.202 0.000 2.516 604 Y HA 0.079 4.631 4.550 0.004 0.000 0.291 604 Y C 0.562 176.542 175.900 0.134 0.000 1.131 604 Y CA 0.625 58.841 58.100 0.194 0.000 1.281 604 Y CB -0.265 38.379 38.460 0.306 0.000 1.013 604 Y HN 0.534 nan 8.280 nan 0.000 0.554 605 N N 1.163 120.021 118.700 0.264 0.000 2.688 605 N HA -0.214 4.529 4.740 0.004 0.000 0.258 605 N C 0.379 175.985 175.510 0.160 0.000 1.016 605 N CA 0.382 53.535 53.050 0.171 0.000 0.747 605 N CB -0.969 37.588 38.487 0.116 0.000 0.895 605 N HN 0.607 nan 8.380 nan 0.000 0.543 606 I N -2.721 117.949 120.570 0.167 0.000 3.875 606 I HA 0.088 4.261 4.170 0.004 0.000 0.329 606 I C 1.727 177.918 176.117 0.123 0.000 1.295 606 I CA -0.468 60.898 61.300 0.110 0.000 1.129 606 I CB -0.017 38.004 38.000 0.036 0.000 1.008 606 I HN 0.192 nan 8.210 nan 0.000 0.413 607 L N 1.118 122.437 121.223 0.160 0.000 1.989 607 L HA -0.179 4.164 4.340 0.004 0.000 0.211 607 L C 2.723 179.772 176.870 0.297 0.000 1.071 607 L CA 1.827 56.794 54.840 0.211 0.000 0.749 607 L CB -0.484 41.676 42.059 0.168 0.000 0.890 607 L HN 0.376 nan 8.230 nan 0.000 0.431 608 E N -0.288 120.073 120.200 0.267 0.000 2.023 608 E HA -0.309 4.044 4.350 0.004 0.000 0.196 608 E C 2.062 178.687 176.600 0.043 0.000 1.003 608 E CA 1.616 58.123 56.400 0.179 0.000 0.809 608 E CB -0.154 29.607 29.700 0.101 0.000 0.755 608 E HN 0.449 nan 8.360 nan 0.000 0.449 609 E N 0.681 120.895 120.200 0.023 0.000 2.118 609 E HA -0.176 4.177 4.350 0.004 0.000 0.195 609 E C 2.146 178.705 176.600 -0.069 0.000 0.992 609 E CA 1.065 57.438 56.400 -0.045 0.000 0.804 609 E CB 0.181 29.859 29.700 -0.037 0.000 0.741 609 E HN 0.047 nan 8.360 nan 0.000 0.458 610 V N 1.146 121.074 119.914 0.023 0.000 2.358 610 V HA -0.229 3.894 4.120 0.004 0.000 0.246 610 V C 2.497 178.635 176.094 0.074 0.000 1.047 610 V CA 1.656 64.014 62.300 0.097 0.000 1.035 610 V CB -0.731 31.215 31.823 0.205 0.000 0.658 610 V HN 0.400 nan 8.190 nan 0.000 0.452 611 A N -0.106 122.779 122.820 0.108 0.000 1.902 611 A HA -0.224 4.099 4.320 0.004 0.000 0.217 611 A C 2.298 179.809 177.584 -0.122 0.000 1.181 611 A CA 1.886 53.976 52.037 0.090 0.000 0.623 611 A CB -0.401 18.740 19.000 0.236 0.000 0.818 611 A HN 0.530 nan 8.150 nan 0.000 0.443 612 K N -0.219 120.065 120.400 -0.194 0.000 1.978 612 K HA -0.161 4.162 4.320 0.004 0.000 0.214 612 K C 1.939 178.314 176.600 -0.375 0.000 1.049 612 K CA 1.469 57.596 56.287 -0.267 0.000 0.939 612 K CB -0.286 32.069 32.500 -0.242 0.000 0.721 612 K HN 0.214 nan 8.250 nan 0.000 0.441 613 K N 0.711 120.779 120.400 -0.554 0.000 2.173 613 K HA -0.149 4.174 4.320 0.004 0.000 0.207 613 K C 1.899 177.884 176.600 -1.025 0.000 1.046 613 K CA 1.549 57.189 56.287 -1.079 0.000 0.929 613 K CB -0.301 31.029 32.500 -1.951 0.000 0.720 613 K HN 0.344 nan 8.250 nan 0.000 0.453 614 M N 0.128 119.422 119.600 -0.510 0.000 2.561 614 M HA -0.014 4.469 4.480 0.004 0.000 0.238 614 M C -0.338 175.849 176.300 -0.188 0.000 1.131 614 M CA 0.081 55.234 55.300 -0.245 0.000 1.046 614 M CB -0.237 32.337 32.600 -0.043 0.000 1.532 614 M HN -0.004 nan 8.290 nan 0.000 0.497 615 D N 2.094 122.357 120.400 -0.228 0.000 2.737 615 D HA -0.150 4.492 4.640 0.004 0.000 0.238 615 D C -0.950 175.289 176.300 -0.102 0.000 1.157 615 D CA 0.426 54.325 54.000 -0.169 0.000 0.694 615 D CB -0.678 40.034 40.800 -0.148 0.000 1.021 615 D HN 0.299 nan 8.370 nan 0.000 0.420 616 L N 0.335 121.504 121.223 -0.090 0.000 2.421 616 L HA 0.324 4.666 4.340 0.004 0.000 0.263 616 L C 1.000 177.813 176.870 -0.096 0.000 1.122 616 L CA -0.804 54.023 54.840 -0.023 0.000 0.804 616 L CB 0.660 42.778 42.059 0.098 0.000 1.150 616 L HN 0.101 nan 8.230 nan 0.000 0.457 617 D N 2.212 122.590 120.400 -0.036 0.000 2.348 617 D HA 0.082 4.725 4.640 0.004 0.000 0.259 617 D C 0.380 176.562 176.300 -0.195 0.000 1.296 617 D CA 0.353 54.305 54.000 -0.079 0.000 0.931 617 D CB 0.792 41.591 40.800 -0.002 0.000 1.067 617 D HN 0.364 nan 8.370 nan 0.000 0.503 618 M N 3.034 122.364 119.600 -0.451 0.000 2.453 618 M HA 0.135 4.617 4.480 0.004 0.000 0.239 618 M C 1.452 177.468 176.300 -0.474 0.000 1.151 618 M CA -0.070 54.640 55.300 -0.985 0.000 0.989 618 M CB 0.551 32.484 32.600 -1.112 0.000 1.548 618 M HN 0.188 nan 8.290 nan 0.000 0.479 619 R N 1.433 121.813 120.500 -0.200 0.000 2.246 619 R HA 0.068 4.411 4.340 0.004 0.000 0.199 619 R C 0.075 176.390 176.300 0.026 0.000 0.984 619 R CA 0.629 56.681 56.100 -0.079 0.000 1.015 619 R CB 0.240 30.501 30.300 -0.065 0.000 0.930 619 R HN 0.322 nan 8.270 nan 0.000 0.475 620 K N -0.352 120.109 120.400 0.101 0.000 2.513 620 K HA 0.206 4.529 4.320 0.004 0.000 0.251 620 K C 0.392 177.163 176.600 0.284 0.000 0.939 620 K CA -0.460 55.922 56.287 0.159 0.000 0.793 620 K CB 1.787 34.345 32.500 0.097 0.000 1.241 620 K HN -0.166 nan 8.250 nan 0.000 0.431 621 T N -1.672 113.031 114.554 0.249 0.000 2.897 621 T HA -0.211 4.141 4.350 0.004 0.000 0.271 621 T C 1.650 176.394 174.700 0.074 0.000 1.084 621 T CA 1.691 63.885 62.100 0.157 0.000 1.123 621 T CB -0.471 68.427 68.868 0.050 0.000 0.865 621 T HN 0.651 nan 8.240 nan 0.000 0.496 622 S N 1.374 117.129 115.700 0.091 0.000 2.660 622 S HA 0.062 4.535 4.470 0.004 0.000 0.223 622 S C 1.901 176.547 174.600 0.077 0.000 0.963 622 S CA 0.379 58.614 58.200 0.059 0.000 0.932 622 S CB -0.693 62.537 63.200 0.049 0.000 0.775 622 S HN 0.745 nan 8.310 nan 0.000 0.531 623 S N 1.329 117.111 115.700 0.135 0.000 2.503 623 S HA 0.303 4.775 4.470 0.004 0.000 0.217 623 S C 0.940 175.617 174.600 0.129 0.000 0.999 623 S CA 0.020 58.311 58.200 0.150 0.000 0.914 623 S CB -0.817 62.515 63.200 0.221 0.000 0.782 623 S HN 0.590 nan 8.310 nan 0.000 0.520 624 L N 1.085 122.344 121.223 0.060 0.000 3.898 624 L HA -0.167 4.176 4.340 0.004 0.000 0.407 624 L C 1.608 178.472 176.870 -0.010 0.000 1.207 624 L CA 0.733 55.550 54.840 -0.037 0.000 0.931 624 L CB -2.479 39.578 42.059 -0.002 0.000 2.014 624 L HN 0.745 nan 8.230 nan 0.000 0.858 625 W N 0.195 121.511 121.300 0.027 0.000 2.358 625 W HA -0.144 4.519 4.660 0.004 0.000 0.303 625 W C 1.755 178.299 176.519 0.041 0.000 1.208 625 W CA 1.336 58.700 57.345 0.031 0.000 1.274 625 W CB -0.762 28.708 29.460 0.016 0.000 1.138 625 W HN 0.233 nan 8.180 nan 0.000 0.515 626 K N 1.096 120.938 120.400 -0.929 0.000 2.044 626 K HA -0.204 4.118 4.320 0.004 0.000 0.210 626 K C 1.524 177.967 176.600 -0.262 0.000 1.049 626 K CA 2.595 58.411 56.287 -0.785 0.000 0.927 626 K CB -0.433 31.476 32.500 -0.986 0.000 0.713 626 K HN 0.075 nan 8.250 nan 0.000 0.443 627 D N 0.387 120.663 120.400 -0.206 0.000 2.117 627 D HA -0.155 4.488 4.640 0.004 0.000 0.197 627 D C 2.007 178.311 176.300 0.007 0.000 0.987 627 D CA 0.995 54.946 54.000 -0.081 0.000 0.829 627 D CB -0.038 40.724 40.800 -0.063 0.000 0.961 627 D HN 0.196 nan 8.370 nan 0.000 0.460 628 Q N -0.033 119.796 119.800 0.049 0.000 2.050 628 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 628 Q C 2.208 178.312 176.000 0.174 0.000 0.980 628 Q CA 1.490 57.366 55.803 0.123 0.000 0.840 628 Q CB -0.151 28.678 28.738 0.151 0.000 0.898 628 Q HN 0.313 nan 8.270 nan 0.000 0.424 629 A N 0.416 123.354 122.820 0.196 0.000 1.933 629 A HA -0.193 4.130 4.320 0.004 0.000 0.218 629 A C 1.964 179.676 177.584 0.213 0.000 1.175 629 A CA 1.231 53.416 52.037 0.245 0.000 0.628 629 A CB -0.660 18.508 19.000 0.279 0.000 0.814 629 A HN 0.432 nan 8.150 nan 0.000 0.444 630 L N -0.036 121.262 121.223 0.125 0.000 2.046 630 L HA -0.113 4.229 4.340 0.004 0.000 0.208 630 L C 2.351 179.288 176.870 0.111 0.000 1.077 630 L CA 1.915 56.812 54.840 0.095 0.000 0.747 630 L CB -0.414 41.654 42.059 0.016 0.000 0.896 630 L HN 0.160 nan 8.230 nan 0.000 0.432 631 V N -0.414 119.568 119.914 0.113 0.000 2.427 631 V HA -0.200 3.922 4.120 0.004 0.000 0.248 631 V C 2.623 178.811 176.094 0.156 0.000 1.051 631 V CA 1.590 63.961 62.300 0.119 0.000 1.048 631 V CB -0.749 31.143 31.823 0.114 0.000 0.666 631 V HN 0.431 nan 8.190 nan 0.000 0.456 632 E N 0.134 120.475 120.200 0.235 0.000 2.072 632 E HA -0.117 4.235 4.350 0.004 0.000 0.191 632 E C 2.152 178.921 176.600 0.282 0.000 0.985 632 E CA 1.240 57.840 56.400 0.334 0.000 0.801 632 E CB -0.292 29.700 29.700 0.486 0.000 0.750 632 E HN 0.569 nan 8.360 nan 0.000 0.452 633 I N 1.521 122.281 120.570 0.317 0.000 2.394 633 I HA -0.223 3.949 4.170 0.004 0.000 0.251 633 I C 1.981 178.195 176.117 0.163 0.000 1.136 633 I CA 0.729 62.239 61.300 0.350 0.000 1.425 633 I CB -0.175 38.062 38.000 0.396 0.000 1.079 633 I HN 0.055 nan 8.210 nan 0.000 0.425 634 N N 0.601 119.363 118.700 0.104 0.000 2.409 634 N HA 0.008 4.750 4.740 0.004 0.000 0.179 634 N C 1.935 177.440 175.510 -0.009 0.000 1.032 634 N CA 0.980 54.049 53.050 0.033 0.000 0.898 634 N CB 0.238 38.745 38.487 0.034 0.000 0.971 634 N HN 0.362 nan 8.380 nan 0.000 0.441 635 I N 1.162 121.711 120.570 -0.035 0.000 2.252 635 I HA -0.186 3.987 4.170 0.004 0.000 0.245 635 I C 2.406 178.385 176.117 -0.230 0.000 1.102 635 I CA 0.591 61.804 61.300 -0.145 0.000 1.385 635 I CB -0.185 37.676 38.000 -0.232 0.000 1.064 635 I HN 0.028 nan 8.210 nan 0.000 0.414 636 A N 0.398 123.038 122.820 -0.300 0.000 1.902 636 A HA -0.157 4.166 4.320 0.004 0.000 0.217 636 A C 2.423 179.962 177.584 -0.076 0.000 1.181 636 A CA 1.670 53.487 52.037 -0.365 0.000 0.623 636 A CB -0.944 17.535 19.000 -0.869 0.000 0.818 636 A HN 0.231 nan 8.150 nan 0.000 0.443 637 V N 0.020 119.923 119.914 -0.019 0.000 2.295 637 V HA -0.261 3.861 4.120 0.004 0.000 0.246 637 V C 2.584 178.684 176.094 0.010 0.000 1.049 637 V CA 2.079 64.393 62.300 0.024 0.000 1.024 637 V CB -0.720 31.038 31.823 -0.108 0.000 0.648 637 V HN 0.573 nan 8.190 nan 0.000 0.447 638 L N -1.426 119.775 121.223 -0.036 0.000 2.093 638 L HA -0.188 4.155 4.340 0.004 0.000 0.208 638 L C 2.481 179.390 176.870 0.065 0.000 1.085 638 L CA 1.781 56.612 54.840 -0.015 0.000 0.755 638 L CB -0.719 41.328 42.059 -0.020 0.000 0.904 638 L HN 0.419 nan 8.230 nan 0.000 0.435 639 Y N 0.499 120.750 120.300 -0.082 0.000 2.181 639 Y HA -0.261 4.291 4.550 0.004 0.000 0.288 639 Y C 2.706 178.595 175.900 -0.018 0.000 1.146 639 Y CA 1.663 59.705 58.100 -0.098 0.000 1.164 639 Y CB -0.274 38.053 38.460 -0.222 0.000 0.982 639 Y HN 0.055 nan 8.280 nan 0.000 0.515 640 S N 0.049 115.701 115.700 -0.080 0.000 2.355 640 S HA -0.121 4.351 4.470 0.004 0.000 0.222 640 S C 1.765 176.334 174.600 -0.052 0.000 1.031 640 S CA 1.303 59.430 58.200 -0.122 0.000 0.993 640 S CB -0.657 62.596 63.200 0.087 0.000 0.859 640 S HN 0.410 nan 8.310 nan 0.000 0.453 641 F N 2.037 121.917 119.950 -0.116 0.000 2.051 641 F HA -0.131 4.399 4.527 0.004 0.000 0.296 641 F C 2.686 178.422 175.800 -0.107 0.000 1.122 641 F CA 1.243 59.200 58.000 -0.073 0.000 1.201 641 F CB -1.027 37.961 39.000 -0.020 0.000 0.978 641 F HN 0.185 nan 8.300 nan 0.000 0.472 642 Q N -0.456 119.386 119.800 0.070 0.000 2.112 642 Q HA -0.199 4.143 4.340 0.004 0.000 0.206 642 Q C 2.364 178.298 176.000 -0.110 0.000 0.987 642 Q CA 2.095 57.883 55.803 -0.024 0.000 0.858 642 Q CB -0.461 28.262 28.738 -0.026 0.000 0.905 642 Q HN 0.265 nan 8.270 nan 0.000 0.420 643 S N 0.686 116.246 115.700 -0.232 0.000 2.382 643 S HA -0.121 4.352 4.470 0.004 0.000 0.228 643 S C 0.930 175.418 174.600 -0.187 0.000 1.027 643 S CA 1.242 59.275 58.200 -0.280 0.000 0.991 643 S CB -0.072 62.820 63.200 -0.512 0.000 0.823 643 S HN 0.333 nan 8.310 nan 0.000 0.469 644 D N 0.618 120.913 120.400 -0.176 0.000 2.328 644 D HA 0.142 4.785 4.640 0.004 0.000 0.221 644 D C 0.061 176.290 176.300 -0.119 0.000 1.072 644 D CA 0.109 54.019 54.000 -0.150 0.000 0.850 644 D CB 0.008 40.694 40.800 -0.190 0.000 0.922 644 D HN 0.299 nan 8.370 nan 0.000 0.516 645 K N -0.444 119.899 120.400 -0.096 0.000 3.071 645 K HA -0.145 4.178 4.320 0.004 0.000 0.265 645 K C -0.618 175.944 176.600 -0.064 0.000 1.060 645 K CA 0.148 56.392 56.287 -0.071 0.000 0.767 645 K CB -1.809 30.650 32.500 -0.068 0.000 1.241 645 K HN 0.047 nan 8.250 nan 0.000 0.486 646 V N 1.551 121.431 119.914 -0.057 0.000 2.394 646 V HA 0.097 4.220 4.120 0.004 0.000 0.282 646 V C 0.893 177.060 176.094 0.121 0.000 1.031 646 V CA -0.542 61.749 62.300 -0.016 0.000 0.881 646 V CB 1.723 33.441 31.823 -0.174 0.000 0.982 646 V HN 0.221 nan 8.190 nan 0.000 0.451 647 T N 6.766 121.349 114.554 0.049 0.000 2.905 647 T HA 0.322 4.674 4.350 0.004 0.000 0.299 647 T C -0.213 174.583 174.700 0.160 0.000 1.024 647 T CA 0.942 63.010 62.100 -0.053 0.000 1.151 647 T CB 0.028 68.686 68.868 -0.350 0.000 0.987 647 T HN 0.578 nan 8.240 nan 0.000 0.535 648 I N 2.300 122.915 120.570 0.075 0.000 2.984 648 I HA 0.661 4.834 4.170 0.004 0.000 0.303 648 I C -1.605 174.567 176.117 0.090 0.000 1.381 648 I CA -0.995 60.386 61.300 0.135 0.000 0.988 648 I CB 2.035 40.030 38.000 -0.009 0.000 1.307 648 I HN 0.452 nan 8.210 nan 0.000 0.460 649 V N 5.679 125.690 119.914 0.162 0.000 2.760 649 V HA 0.476 4.599 4.120 0.004 0.000 0.309 649 V C -1.136 175.014 176.094 0.093 0.000 1.077 649 V CA -0.421 61.969 62.300 0.150 0.000 0.910 649 V CB 2.046 34.041 31.823 0.285 0.000 1.008 649 V HN 0.833 nan 8.190 nan 0.000 0.424 650 D N 5.115 125.545 120.400 0.050 0.000 2.383 650 D HA 0.142 4.784 4.640 0.004 0.000 0.248 650 D C 0.804 177.101 176.300 -0.005 0.000 1.170 650 D CA -0.146 53.859 54.000 0.008 0.000 0.977 650 D CB 0.796 41.565 40.800 -0.052 0.000 1.120 650 D HN 0.812 nan 8.370 nan 0.000 0.481 651 H N -0.545 118.460 119.070 -0.110 0.000 2.495 651 H HA -0.074 4.485 4.556 0.004 0.000 0.287 651 H C 1.308 176.526 175.328 -0.184 0.000 1.033 651 H CA 0.835 56.782 56.048 -0.169 0.000 1.307 651 H CB -0.484 29.124 29.762 -0.256 0.000 1.401 651 H HN 0.486 nan 8.280 nan 0.000 0.555 652 H N 0.980 119.889 119.070 -0.269 0.000 2.299 652 H HA -0.082 4.476 4.556 0.004 0.000 0.302 652 H C 2.467 177.782 175.328 -0.023 0.000 1.078 652 H CA 1.543 57.517 56.048 -0.125 0.000 1.323 652 H CB -0.177 29.474 29.762 -0.185 0.000 1.381 652 H HN 0.401 nan 8.280 nan 0.000 0.498 653 S N 0.635 116.395 115.700 0.101 0.000 2.368 653 S HA -0.102 4.370 4.470 0.004 0.000 0.224 653 S C 2.434 177.103 174.600 0.116 0.000 1.029 653 S CA 1.142 59.399 58.200 0.096 0.000 0.988 653 S CB -0.303 62.942 63.200 0.074 0.000 0.838 653 S HN 0.450 nan 8.310 nan 0.000 0.462 654 A N 1.040 123.930 122.820 0.116 0.000 1.902 654 A HA -0.088 4.235 4.320 0.004 0.000 0.217 654 A C 2.516 180.198 177.584 0.163 0.000 1.181 654 A CA 2.487 54.611 52.037 0.145 0.000 0.623 654 A CB -1.708 17.370 19.000 0.129 0.000 0.818 654 A HN 0.808 nan 8.150 nan 0.000 0.443 655 T N -2.195 112.441 114.554 0.136 0.000 2.857 655 T HA -0.118 4.234 4.350 0.004 0.000 0.266 655 T C 1.754 176.586 174.700 0.220 0.000 1.048 655 T CA 1.404 63.605 62.100 0.169 0.000 1.139 655 T CB -0.316 68.618 68.868 0.110 0.000 0.874 655 T HN 0.623 nan 8.240 nan 0.000 0.455 656 E N 1.112 121.415 120.200 0.171 0.000 2.077 656 E HA -0.136 4.216 4.350 0.004 0.000 0.193 656 E C 2.362 179.051 176.600 0.148 0.000 0.989 656 E CA 1.223 57.712 56.400 0.148 0.000 0.800 656 E CB -0.264 29.505 29.700 0.116 0.000 0.746 656 E HN 0.498 nan 8.360 nan 0.000 0.452 657 S N 0.097 115.893 115.700 0.160 0.000 2.370 657 S HA -0.172 4.300 4.470 0.004 0.000 0.226 657 S C 1.482 176.203 174.600 0.203 0.000 1.033 657 S CA 1.230 59.527 58.200 0.161 0.000 1.011 657 S CB -0.445 62.854 63.200 0.165 0.000 0.852 657 S HN 0.403 nan 8.310 nan 0.000 0.457 658 F N 2.244 122.264 119.950 0.117 0.000 2.171 658 F HA -0.091 4.439 4.527 0.004 0.000 0.300 658 F C 1.824 177.718 175.800 0.157 0.000 1.090 658 F CA 0.974 59.064 58.000 0.150 0.000 1.293 658 F CB -0.263 38.807 39.000 0.115 0.000 1.013 658 F HN 0.098 nan 8.300 nan 0.000 0.486 659 I N 0.744 121.371 120.570 0.095 0.000 2.163 659 I HA -0.307 3.866 4.170 0.004 0.000 0.243 659 I C 2.244 178.316 176.117 -0.076 0.000 1.085 659 I CA 1.584 62.879 61.300 -0.008 0.000 1.347 659 I CB -1.342 36.714 38.000 0.092 0.000 1.044 659 I HN 0.208 nan 8.210 nan 0.000 0.408 660 K N -0.449 119.948 120.400 -0.005 0.000 2.026 660 K HA -0.250 4.073 4.320 0.004 0.000 0.208 660 K C 2.191 178.776 176.600 -0.026 0.000 1.048 660 K CA 1.622 57.908 56.287 -0.002 0.000 0.929 660 K CB -0.462 32.062 32.500 0.039 0.000 0.713 660 K HN 0.324 nan 8.250 nan 0.000 0.439 661 H N 1.090 120.087 119.070 -0.123 0.000 2.289 661 H HA -0.125 4.433 4.556 0.004 0.000 0.296 661 H C 2.046 177.246 175.328 -0.214 0.000 1.091 661 H CA 2.230 58.189 56.048 -0.149 0.000 1.274 661 H CB -0.120 29.552 29.762 -0.150 0.000 1.364 661 H HN 0.093 nan 8.280 nan 0.000 0.490 662 M N 0.092 119.346 119.600 -0.576 0.000 2.117 662 M HA -0.181 4.301 4.480 0.004 0.000 0.262 662 M C 1.958 178.164 176.300 -0.157 0.000 1.065 662 M CA 2.169 57.170 55.300 -0.497 0.000 1.114 662 M CB -0.077 32.203 32.600 -0.533 0.000 1.361 662 M HN 0.466 nan 8.290 nan 0.000 0.408 663 E N 0.033 120.146 120.200 -0.146 0.000 2.077 663 E HA -0.238 4.115 4.350 0.004 0.000 0.193 663 E C 1.698 178.282 176.600 -0.026 0.000 0.989 663 E CA 1.499 57.856 56.400 -0.072 0.000 0.800 663 E CB -0.283 29.371 29.700 -0.077 0.000 0.746 663 E HN 0.549 nan 8.360 nan 0.000 0.452 664 N N 0.878 119.534 118.700 -0.073 0.000 2.120 664 N HA -0.181 4.561 4.740 0.004 0.000 0.188 664 N C 1.621 177.090 175.510 -0.068 0.000 1.024 664 N CA 1.117 54.137 53.050 -0.050 0.000 0.852 664 N CB 0.085 38.551 38.487 -0.035 0.000 1.003 664 N HN 0.071 nan 8.380 nan 0.000 0.424 665 E N -0.549 119.543 120.200 -0.180 0.000 2.110 665 E HA -0.187 4.165 4.350 0.004 0.000 0.193 665 E C 1.752 178.276 176.600 -0.127 0.000 0.988 665 E CA 0.923 57.196 56.400 -0.213 0.000 0.804 665 E CB -0.426 29.025 29.700 -0.414 0.000 0.745 665 E HN 0.555 nan 8.360 nan 0.000 0.458 666 Y N 0.999 121.217 120.300 -0.136 0.000 2.114 666 Y HA -0.173 4.379 4.550 0.005 0.000 0.284 666 Y C 2.706 178.574 175.900 -0.054 0.000 1.143 666 Y CA 1.543 59.600 58.100 -0.073 0.000 1.135 666 Y CB -0.291 38.136 38.460 -0.055 0.000 0.980 666 Y HN -0.056 nan 8.280 nan 0.000 0.499 667 R N -0.639 119.924 120.500 0.105 0.000 2.096 667 R HA -0.212 4.131 4.340 0.004 0.000 0.240 667 R C 2.424 178.734 176.300 0.017 0.000 1.139 667 R CA 2.043 58.173 56.100 0.050 0.000 0.952 667 R CB -0.869 29.448 30.300 0.029 0.000 0.854 667 R HN 0.611 nan 8.270 nan 0.000 0.436 668 C N -2.371 116.927 119.300 -0.003 0.000 2.791 668 C HA 0.388 4.850 4.460 0.004 0.000 0.288 668 C C 2.025 176.998 174.990 -0.029 0.000 1.271 668 C CA -0.397 58.617 59.018 -0.007 0.000 1.726 668 C CB 0.013 27.760 27.740 0.010 0.000 2.145 668 C HN 0.364 nan 8.230 nan 0.000 0.572 669 R N 0.166 120.627 120.500 -0.065 0.000 2.453 669 R HA 0.327 4.669 4.340 0.004 0.000 0.233 669 R C 1.566 177.784 176.300 -0.136 0.000 0.895 669 R CA 0.942 56.984 56.100 -0.097 0.000 1.028 669 R CB 0.404 30.627 30.300 -0.129 0.000 1.255 669 R HN 0.660 nan 8.270 nan 0.000 0.571 670 G N -0.084 108.629 108.800 -0.146 0.000 2.141 670 G HA2 -0.165 3.797 3.960 0.004 0.000 0.242 670 G HA3 -0.165 3.797 3.960 0.004 0.000 0.242 670 G C 0.076 174.772 174.900 -0.341 0.000 0.982 670 G CA 0.062 45.057 45.100 -0.174 0.000 0.662 670 G HN 0.778 nan 8.290 nan 0.000 0.527 671 G N -2.327 106.136 108.800 -0.562 0.000 2.340 671 G HA2 0.557 4.519 3.960 0.004 0.000 0.298 671 G HA3 0.557 4.519 3.960 0.004 0.000 0.298 671 G C -0.956 173.570 174.900 -0.624 0.000 1.498 671 G CA 0.321 44.918 45.100 -0.839 0.000 0.847 671 G HN 1.788 nan 8.290 nan 0.000 0.594 672 C N 2.699 121.681 119.300 -0.531 0.000 2.892 672 C HA 0.689 5.151 4.460 0.004 0.000 0.360 672 C C -2.547 172.337 174.990 -0.177 0.000 1.054 672 C CA -1.306 57.567 59.018 -0.243 0.000 1.326 672 C CB 0.981 28.621 27.740 -0.166 0.000 1.806 672 C HN 0.664 nan 8.230 nan 0.000 0.490 673 P HA 0.427 nan 4.420 nan 0.000 0.271 673 P C -0.657 176.531 177.300 -0.188 0.000 1.220 673 P CA 0.501 63.205 63.100 -0.660 0.000 0.768 673 P CB 1.281 32.379 31.700 -1.003 0.000 0.848 674 A N 2.441 125.225 122.820 -0.061 0.000 2.455 674 A HA 0.464 4.786 4.320 0.004 0.000 0.300 674 A C -1.156 176.490 177.584 0.104 0.000 1.040 674 A CA -0.518 51.586 52.037 0.112 0.000 0.697 674 A CB 1.334 20.530 19.000 0.327 0.000 1.265 674 A HN 0.451 nan 8.150 nan 0.000 0.407 675 D N 1.777 122.237 120.400 0.099 0.000 2.454 675 D HA 0.177 4.820 4.640 0.004 0.000 0.225 675 D C 0.676 177.140 176.300 0.273 0.000 1.081 675 D CA -0.531 53.568 54.000 0.164 0.000 0.864 675 D CB 0.435 41.283 40.800 0.080 0.000 1.040 675 D HN 0.589 nan 8.370 nan 0.000 0.517 676 W N 3.972 125.323 121.300 0.084 0.000 2.338 676 W HA -0.224 4.439 4.660 0.004 0.000 0.304 676 W C 1.631 178.189 176.519 0.064 0.000 1.212 676 W CA 0.990 58.367 57.345 0.054 0.000 1.264 676 W CB 0.098 29.565 29.460 0.012 0.000 1.142 676 W HN 0.304 nan 8.180 nan 0.000 0.512 677 V N -0.110 120.160 119.914 0.593 0.000 2.453 677 V HA -0.325 3.798 4.120 0.004 0.000 0.252 677 V C 1.417 177.597 176.094 0.143 0.000 1.068 677 V CA 2.166 64.717 62.300 0.419 0.000 1.070 677 V CB -0.832 31.238 31.823 0.410 0.000 0.664 677 V HN 0.349 nan 8.190 nan 0.000 0.461 678 W N -1.949 119.363 121.300 0.019 0.000 2.735 678 W HA 0.278 4.940 4.660 0.004 0.000 0.264 678 W C 2.111 178.545 176.519 -0.142 0.000 1.233 678 W CA -0.216 57.103 57.345 -0.044 0.000 1.408 678 W CB -0.169 29.286 29.460 -0.007 0.000 1.038 678 W HN 0.040 nan 8.180 nan 0.000 0.603 679 I N 0.240 120.805 120.570 -0.009 0.000 2.315 679 I HA -0.093 4.079 4.170 0.004 0.000 0.248 679 I C 0.720 176.655 176.117 -0.303 0.000 1.117 679 I CA 0.852 62.016 61.300 -0.228 0.000 1.404 679 I CB -1.573 36.219 38.000 -0.346 0.000 1.071 679 I HN -0.395 nan 8.210 nan 0.000 0.419 680 V N 3.786 123.430 119.914 -0.449 0.000 2.529 680 V HA 0.060 4.183 4.120 0.004 0.000 0.292 680 V C -1.857 174.058 176.094 -0.299 0.000 1.028 680 V CA -0.965 61.042 62.300 -0.487 0.000 1.074 680 V CB 0.101 31.366 31.823 -0.931 0.000 0.958 680 V HN 0.134 nan 8.190 nan 0.000 0.481 681 P HA 0.174 nan 4.420 nan 0.000 0.270 681 P C -2.070 175.092 177.300 -0.229 0.000 1.223 681 P CA -1.172 61.795 63.100 -0.221 0.000 0.785 681 P CB 0.089 31.652 31.700 -0.228 0.000 0.923 682 P HA 0.093 nan 4.420 nan 0.000 0.257 682 P C -0.134 177.050 177.300 -0.193 0.000 1.281 682 P CA 0.805 63.785 63.100 -0.200 0.000 0.826 682 P CB 0.024 31.606 31.700 -0.197 0.000 1.237 683 M N -4.646 114.801 119.600 -0.254 0.000 2.593 683 M HA 0.550 5.032 4.480 0.004 0.000 0.290 683 M C -0.243 175.939 176.300 -0.196 0.000 1.244 683 M CA -0.634 54.538 55.300 -0.214 0.000 0.857 683 M CB 1.954 34.413 32.600 -0.235 0.000 1.738 683 M HN -0.361 nan 8.290 nan 0.000 0.461 684 S N 0.344 115.988 115.700 -0.095 0.000 3.473 684 S HA -0.192 4.280 4.470 0.004 0.000 0.339 684 S C 1.148 175.717 174.600 -0.052 0.000 1.148 684 S CA 0.947 59.130 58.200 -0.028 0.000 0.969 684 S CB -2.093 61.164 63.200 0.094 0.000 0.936 684 S HN 1.251 nan 8.310 nan 0.000 0.530 685 G N 2.348 111.093 108.800 -0.092 0.000 2.766 685 G HA2 -0.397 3.566 3.960 0.004 0.000 0.222 685 G HA3 -0.397 3.566 3.960 0.004 0.000 0.222 685 G C 1.466 176.247 174.900 -0.199 0.000 1.225 685 G CA 1.912 46.965 45.100 -0.077 0.000 0.784 685 G HN 1.381 nan 8.290 nan 0.000 0.631 686 S N 0.685 116.019 115.700 -0.610 0.000 2.555 686 S HA 0.051 4.523 4.470 0.004 0.000 0.230 686 S C 2.077 176.663 174.600 -0.023 0.000 0.978 686 S CA 1.022 58.729 58.200 -0.822 0.000 0.934 686 S CB -0.378 62.054 63.200 -1.278 0.000 0.766 686 S HN 0.836 nan 8.310 nan 0.000 0.533 687 I N 0.716 121.295 120.570 0.015 0.000 3.810 687 I HA 0.274 4.446 4.170 0.004 0.000 0.322 687 I C 0.317 176.561 176.117 0.212 0.000 1.288 687 I CA -0.352 61.025 61.300 0.128 0.000 1.143 687 I CB -0.493 37.577 38.000 0.116 0.000 1.012 687 I HN 0.203 nan 8.210 nan 0.000 0.423 688 T N -1.809 112.865 114.554 0.199 0.000 2.888 688 T HA 0.485 4.838 4.350 0.004 0.000 0.284 688 T C -1.780 173.088 174.700 0.280 0.000 1.017 688 T CA -1.938 60.290 62.100 0.212 0.000 1.022 688 T CB 1.851 70.790 68.868 0.118 0.000 1.013 688 T HN -0.087 nan 8.240 nan 0.000 0.465 689 P HA 0.003 nan 4.420 nan 0.000 0.233 689 P C 1.676 179.179 177.300 0.340 0.000 1.167 689 P CA 0.419 63.705 63.100 0.310 0.000 0.770 689 P CB -0.275 31.546 31.700 0.201 0.000 0.837 690 V N -4.006 116.050 119.914 0.237 0.000 2.548 690 V HA -0.157 3.966 4.120 0.004 0.000 0.249 690 V C 2.335 178.486 176.094 0.096 0.000 1.055 690 V CA 0.885 63.280 62.300 0.159 0.000 1.065 690 V CB -2.191 29.652 31.823 0.033 0.000 0.681 690 V HN -0.109 nan 8.190 nan 0.000 0.462 691 F N 1.921 121.816 119.950 -0.091 0.000 2.115 691 F HA -0.238 4.291 4.527 0.004 0.000 0.300 691 F C 2.507 178.401 175.800 0.157 0.000 1.092 691 F CA 2.458 60.398 58.000 -0.099 0.000 1.245 691 F CB -0.261 38.584 39.000 -0.258 0.000 0.995 691 F HN 0.279 nan 8.300 nan 0.000 0.481 692 H N -1.263 118.132 119.070 0.541 0.000 2.539 692 H HA 0.081 4.639 4.556 0.004 0.000 0.267 692 H C 0.392 175.970 175.328 0.415 0.000 0.982 692 H CA 0.238 56.567 56.048 0.469 0.000 1.146 692 H CB -0.154 29.856 29.762 0.414 0.000 1.382 692 H HN 0.245 nan 8.280 nan 0.000 0.577 693 Q N 2.272 122.350 119.800 0.463 0.000 2.349 693 Q HA 0.107 4.450 4.340 0.004 0.000 0.254 693 Q C -0.477 175.770 176.000 0.411 0.000 0.980 693 Q CA -0.282 55.746 55.803 0.376 0.000 0.924 693 Q CB 0.498 29.418 28.738 0.303 0.000 1.209 693 Q HN 0.258 nan 8.270 nan 0.000 0.445 694 E N 3.687 124.079 120.200 0.321 0.000 2.413 694 E HA 0.134 4.487 4.350 0.004 0.000 0.263 694 E C -0.419 176.321 176.600 0.234 0.000 1.015 694 E CA 0.531 57.073 56.400 0.237 0.000 0.916 694 E CB 0.656 30.480 29.700 0.207 0.000 0.947 694 E HN 0.600 nan 8.360 nan 0.000 0.440 695 M N 2.266 122.006 119.600 0.232 0.000 2.593 695 M HA 0.443 4.925 4.480 0.004 0.000 0.290 695 M C -1.039 175.372 176.300 0.184 0.000 1.244 695 M CA -0.708 54.740 55.300 0.246 0.000 0.857 695 M CB 1.829 34.621 32.600 0.320 0.000 1.738 695 M HN 0.239 nan 8.290 nan 0.000 0.461 696 L N 1.656 122.992 121.223 0.187 0.000 2.349 696 L HA 0.511 4.854 4.340 0.004 0.000 0.278 696 L C -0.809 176.096 176.870 0.059 0.000 0.996 696 L CA -0.400 54.542 54.840 0.171 0.000 0.825 696 L CB 1.782 44.006 42.059 0.274 0.000 1.243 696 L HN 0.720 nan 8.230 nan 0.000 0.412 697 N N 3.380 122.123 118.700 0.072 0.000 2.392 697 N HA 0.569 5.312 4.740 0.004 0.000 0.283 697 N C -1.740 173.801 175.510 0.052 0.000 1.003 697 N CA -0.332 52.695 53.050 -0.039 0.000 0.892 697 N CB 1.437 39.943 38.487 0.031 0.000 1.193 697 N HN 0.481 nan 8.380 nan 0.000 0.487 698 Y N -0.058 120.264 120.300 0.038 0.000 2.656 698 Y HA 0.447 4.999 4.550 0.004 0.000 0.334 698 Y C -1.277 174.629 175.900 0.010 0.000 1.179 698 Y CA -1.344 56.773 58.100 0.029 0.000 1.050 698 Y CB 0.714 39.202 38.460 0.046 0.000 1.308 698 Y HN 0.219 nan 8.280 nan 0.000 0.456 699 R N 2.091 122.729 120.500 0.229 0.000 2.207 699 R HA 0.636 4.979 4.340 0.004 0.000 0.334 699 R C -1.193 175.188 176.300 0.135 0.000 1.013 699 R CA -0.504 55.664 56.100 0.113 0.000 0.858 699 R CB 0.891 31.227 30.300 0.060 0.000 1.094 699 R HN 0.620 nan 8.270 nan 0.000 0.457 700 L N 1.899 123.177 121.223 0.091 0.000 2.334 700 L HA 0.560 4.902 4.340 0.004 0.000 0.272 700 L C 0.456 177.340 176.870 0.023 0.000 1.020 700 L CA -0.847 54.037 54.840 0.073 0.000 0.812 700 L CB 2.155 44.260 42.059 0.077 0.000 1.264 700 L HN 0.648 nan 8.230 nan 0.000 0.439 701 T N -1.189 113.385 114.554 0.033 0.000 2.912 701 T HA 0.579 4.931 4.350 0.004 0.000 0.288 701 T C -2.675 172.073 174.700 0.080 0.000 1.030 701 T CA -2.258 59.853 62.100 0.019 0.000 1.020 701 T CB 1.676 70.554 68.868 0.016 0.000 1.056 701 T HN 0.199 nan 8.240 nan 0.000 0.480 702 P HA 0.291 nan 4.420 nan 0.000 0.269 702 P C -0.544 176.663 177.300 -0.156 0.000 1.217 702 P CA -0.165 62.892 63.100 -0.071 0.000 0.783 702 P CB 0.413 32.055 31.700 -0.097 0.000 0.898 703 S N 0.182 115.731 115.700 -0.252 0.000 2.579 703 S HA 0.639 5.112 4.470 0.004 0.000 0.272 703 S C -1.265 173.076 174.600 -0.433 0.000 1.141 703 S CA -0.833 57.202 58.200 -0.275 0.000 0.843 703 S CB 0.690 63.809 63.200 -0.134 0.000 1.122 703 S HN 0.123 nan 8.310 nan 0.000 0.468 704 F N 1.501 121.365 119.950 -0.143 0.000 2.404 704 F HA 0.604 5.133 4.527 0.004 0.000 0.339 704 F C 0.992 176.660 175.800 -0.220 0.000 1.105 704 F CA -0.184 57.716 58.000 -0.166 0.000 1.087 704 F CB 1.253 40.118 39.000 -0.225 0.000 1.143 704 F HN 0.535 nan 8.300 nan 0.000 0.491 705 E N 1.938 122.130 120.200 -0.015 0.000 2.392 705 E HA 0.294 4.647 4.350 0.004 0.000 0.269 705 E C -1.386 175.086 176.600 -0.214 0.000 0.924 705 E CA -0.921 55.382 56.400 -0.162 0.000 0.784 705 E CB 2.053 31.720 29.700 -0.054 0.000 1.292 705 E HN 0.447 nan 8.360 nan 0.000 0.447 706 Y N 0.568 120.884 120.300 0.026 0.000 2.316 706 Y HA 0.240 4.792 4.550 0.004 0.000 0.324 706 Y C 0.757 176.648 175.900 -0.015 0.000 1.267 706 Y CA -0.199 57.903 58.100 0.003 0.000 1.311 706 Y CB 1.016 39.466 38.460 -0.017 0.000 1.267 706 Y HN 0.186 nan 8.280 nan 0.000 0.516 707 Q N 1.591 121.476 119.800 0.142 0.000 2.456 707 Q HA 0.482 4.825 4.340 0.004 0.000 0.284 707 Q C -2.860 173.108 176.000 -0.053 0.000 1.061 707 Q CA -2.459 53.358 55.803 0.024 0.000 0.799 707 Q CB 1.683 30.414 28.738 -0.011 0.000 1.445 707 Q HN 0.351 nan 8.270 nan 0.000 0.411 708 P HA 0.072 nan 4.420 nan 0.000 0.272 708 P C -0.785 176.295 177.300 -0.366 0.000 1.230 708 P CA -0.232 62.747 63.100 -0.200 0.000 0.788 708 P CB 0.515 32.109 31.700 -0.176 0.000 0.949 709 D N 2.519 122.574 120.400 -0.575 0.000 2.455 709 D HA -0.004 4.638 4.640 0.004 0.000 0.241 709 D C -1.148 174.486 176.300 -1.110 0.000 1.138 709 D CA -0.808 52.547 54.000 -1.075 0.000 0.877 709 D CB 0.456 40.126 40.800 -1.883 0.000 1.187 709 D HN 0.289 nan 8.370 nan 0.000 0.451 710 P HA -0.111 nan 4.420 nan 0.000 0.221 710 P C 1.421 178.191 177.300 -0.884 0.000 1.150 710 P CA 0.928 63.454 63.100 -0.956 0.000 0.800 710 P CB -0.117 30.777 31.700 -1.344 0.000 0.787 711 W N 0.551 121.399 121.300 -0.755 0.000 2.525 711 W HA 0.042 4.704 4.660 0.004 0.000 0.259 711 W C 1.311 177.837 176.519 0.011 0.000 1.253 711 W CA 0.394 57.597 57.345 -0.236 0.000 1.262 711 W CB -2.190 27.313 29.460 0.072 0.000 1.122 711 W HN -0.173 nan 8.180 nan 0.000 0.607 712 N N 0.467 118.954 118.700 -0.354 0.000 2.396 712 N HA -0.080 4.663 4.740 0.004 0.000 0.180 712 N C 1.573 177.048 175.510 -0.058 0.000 1.028 712 N CA 2.230 55.200 53.050 -0.133 0.000 0.893 712 N CB -0.356 37.975 38.487 -0.260 0.000 0.967 712 N HN 0.551 nan 8.380 nan 0.000 0.440 713 T N -4.093 110.400 114.554 -0.102 0.000 2.964 713 T HA 0.048 4.400 4.350 0.004 0.000 0.250 713 T C 0.641 175.331 174.700 -0.018 0.000 0.982 713 T CA -0.265 61.798 62.100 -0.062 0.000 0.959 713 T CB -0.230 68.572 68.868 -0.110 0.000 1.141 713 T HN 0.090 nan 8.240 nan 0.000 0.494 714 H N 1.925 120.929 119.070 -0.110 0.000 3.034 714 H HA 0.360 4.919 4.556 0.004 0.000 0.324 714 H C -0.409 174.850 175.328 -0.115 0.000 1.015 714 H CA 0.031 55.994 56.048 -0.142 0.000 1.429 714 H CB 0.334 29.986 29.762 -0.185 0.000 1.429 714 H HN 0.070 nan 8.280 nan 0.000 0.585 715 V N 7.540 127.018 119.914 -0.726 0.000 2.387 715 V HA -0.043 4.079 4.120 0.004 0.000 0.260 715 V C -0.159 175.502 176.094 -0.722 0.000 1.054 715 V CA -0.213 61.786 62.300 -0.502 0.000 0.967 715 V CB -0.629 31.008 31.823 -0.311 0.000 1.036 715 V HN 0.741 nan 8.190 nan 0.000 0.481 716 W N 5.758 126.951 121.300 -0.178 0.000 2.308 716 W HA 0.237 4.900 4.660 0.004 0.000 0.324 716 W C 1.464 177.978 176.519 -0.009 0.000 1.387 716 W CA -0.376 56.988 57.345 0.032 0.000 1.250 716 W CB 0.626 30.162 29.460 0.128 0.000 1.257 716 W HN 0.492 nan 8.180 nan 0.000 0.554 717 K N 3.096 123.624 120.400 0.214 0.000 2.314 717 K HA 0.233 4.556 4.320 0.004 0.000 0.198 717 K C 1.123 177.819 176.600 0.160 0.000 1.045 717 K CA 0.776 57.136 56.287 0.122 0.000 0.988 717 K CB 0.009 32.544 32.500 0.057 0.000 0.783 717 K HN 0.775 nan 8.250 nan 0.000 0.484 718 G N 0.000 108.954 108.800 0.257 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.206 45.100 0.177 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925