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 3nlz_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.885 176.300 -0.692 0.000 0.893 299 R CA 0.000 55.755 56.100 -0.574 0.000 0.921 299 R CB 0.000 30.202 30.300 -0.163 0.000 0.687 300 F N 2.623 122.637 119.950 0.107 0.000 2.547 300 F HA 0.545 5.075 4.527 0.004 0.000 0.316 300 F C -0.315 175.542 175.800 0.095 0.000 1.121 300 F CA -0.813 57.262 58.000 0.125 0.000 0.911 300 F CB 1.828 40.866 39.000 0.064 0.000 1.179 300 F HN 0.041 nan 8.300 nan 0.000 0.443 301 L N 3.579 124.958 121.223 0.261 0.000 2.346 301 L HA 0.551 4.894 4.340 0.004 0.000 0.276 301 L C -0.551 176.405 176.870 0.144 0.000 1.006 301 L CA -0.886 54.008 54.840 0.091 0.000 0.817 301 L CB 2.145 44.119 42.059 -0.142 0.000 1.272 301 L HN 0.580 nan 8.230 nan 0.000 0.421 302 K N 2.553 123.008 120.400 0.092 0.000 2.164 302 K HA 0.653 4.975 4.320 0.004 0.000 0.258 302 K C -0.951 175.676 176.600 0.045 0.000 0.951 302 K CA -0.697 55.628 56.287 0.063 0.000 0.844 302 K CB 2.666 35.179 32.500 0.022 0.000 1.099 302 K HN 0.409 nan 8.250 nan 0.000 0.435 303 V N -0.723 119.195 119.914 0.006 0.000 2.680 303 V HA 0.575 4.697 4.120 0.004 0.000 0.309 303 V C -0.697 175.344 176.094 -0.087 0.000 1.052 303 V CA -0.965 61.331 62.300 -0.006 0.000 0.908 303 V CB 1.675 33.515 31.823 0.027 0.000 1.001 303 V HN 0.755 nan 8.190 nan 0.000 0.431 304 K N 3.102 123.456 120.400 -0.077 0.000 2.259 304 K HA 0.444 4.766 4.320 0.004 0.000 0.252 304 K C -0.802 175.701 176.600 -0.162 0.000 0.936 304 K CA -0.715 55.436 56.287 -0.227 0.000 0.810 304 K CB 1.733 33.953 32.500 -0.466 0.000 1.143 304 K HN 0.922 nan 8.250 nan 0.000 0.427 305 N N 3.643 122.238 118.700 -0.174 0.000 2.422 305 N HA 0.095 4.838 4.740 0.004 0.000 0.266 305 N C -0.273 175.183 175.510 -0.091 0.000 1.007 305 N CA -0.276 52.765 53.050 -0.016 0.000 0.941 305 N CB 0.538 39.039 38.487 0.023 0.000 1.115 305 N HN 0.671 nan 8.380 nan 0.000 0.492 306 W N 1.993 123.372 121.300 0.132 0.000 2.905 306 W HA 0.137 4.799 4.660 0.003 0.000 0.251 306 W C 2.067 178.646 176.519 0.099 0.000 1.305 306 W CA -0.135 57.283 57.345 0.121 0.000 1.465 306 W CB 0.374 29.929 29.460 0.159 0.000 1.122 306 W HN 0.676 nan 8.180 nan 0.000 0.659 307 E N -0.092 120.246 120.200 0.229 0.000 2.102 307 E HA -0.128 4.225 4.350 0.004 0.000 0.190 307 E C 1.980 178.592 176.600 0.021 0.000 0.971 307 E CA 1.772 58.206 56.400 0.056 0.000 0.821 307 E CB -0.004 29.639 29.700 -0.095 0.000 0.777 307 E HN 0.185 nan 8.360 nan 0.000 0.460 308 T N -2.650 111.910 114.554 0.011 0.000 3.044 308 T HA 0.099 4.451 4.350 0.004 0.000 0.250 308 T C 0.310 174.974 174.700 -0.060 0.000 1.081 308 T CA 0.555 62.642 62.100 -0.021 0.000 1.040 308 T CB 0.127 68.985 68.868 -0.018 0.000 0.962 308 T HN 0.076 nan 8.240 nan 0.000 0.506 309 D N 0.114 120.450 120.400 -0.107 0.000 3.059 309 D HA -0.125 4.517 4.640 0.004 0.000 0.213 309 D C -0.192 176.010 176.300 -0.164 0.000 1.144 309 D CA 0.629 54.521 54.000 -0.179 0.000 0.975 309 D CB -2.092 38.623 40.800 -0.141 0.000 1.125 309 D HN 0.468 nan 8.370 nan 0.000 0.412 310 V N 0.826 120.664 119.914 -0.127 0.000 2.540 310 V HA 0.106 4.228 4.120 0.004 0.000 0.297 310 V C 0.915 176.913 176.094 -0.160 0.000 1.024 310 V CA 0.032 62.259 62.300 -0.122 0.000 1.105 310 V CB 1.264 33.031 31.823 -0.094 0.000 0.938 310 V HN -0.011 nan 8.190 nan 0.000 0.482 311 V N 7.326 127.147 119.914 -0.156 0.000 2.417 311 V HA 0.489 4.611 4.120 0.004 0.000 0.291 311 V C -0.020 175.976 176.094 -0.162 0.000 1.024 311 V CA -0.487 61.715 62.300 -0.163 0.000 0.861 311 V CB 1.501 33.237 31.823 -0.144 0.000 0.985 311 V HN 0.620 nan 8.190 nan 0.000 0.436 312 L N 3.431 124.522 121.223 -0.220 0.000 2.330 312 L HA 0.683 5.026 4.340 0.004 0.000 0.271 312 L C 0.099 176.907 176.870 -0.103 0.000 1.013 312 L CA -0.385 54.288 54.840 -0.279 0.000 0.816 312 L CB 2.280 43.876 42.059 -0.771 0.000 1.287 312 L HN 0.518 nan 8.230 nan 0.000 0.435 313 T N 0.365 114.970 114.554 0.084 0.000 2.786 313 T HA 0.188 4.541 4.350 0.004 0.000 0.283 313 T C -0.873 174.077 174.700 0.417 0.000 0.992 313 T CA -0.431 61.796 62.100 0.212 0.000 0.954 313 T CB 1.118 70.053 68.868 0.112 0.000 0.934 313 T HN 0.441 nan 8.240 nan 0.000 0.440 314 D N 2.350 123.016 120.400 0.443 0.000 2.274 314 D HA 0.224 4.866 4.640 0.004 0.000 0.239 314 D C 0.905 177.413 176.300 0.347 0.000 1.104 314 D CA -0.279 53.954 54.000 0.389 0.000 0.840 314 D CB 1.597 42.648 40.800 0.419 0.000 1.100 314 D HN 0.617 nan 8.370 nan 0.000 0.477 315 T N 1.056 115.696 114.554 0.144 0.000 2.969 315 T HA -0.035 4.318 4.350 0.004 0.000 0.250 315 T C 1.868 176.375 174.700 -0.321 0.000 1.021 315 T CA -0.248 61.808 62.100 -0.073 0.000 1.003 315 T CB 0.109 68.981 68.868 0.006 0.000 1.040 315 T HN 0.248 nan 8.240 nan 0.000 0.492 316 L N 3.229 124.344 121.223 -0.180 0.000 2.131 316 L HA -0.107 4.236 4.340 0.004 0.000 0.210 316 L C 2.614 179.264 176.870 -0.366 0.000 1.092 316 L CA 1.879 56.607 54.840 -0.186 0.000 0.759 316 L CB -0.909 41.123 42.059 -0.044 0.000 0.903 316 L HN 0.580 nan 8.230 nan 0.000 0.435 317 H N -1.182 117.537 119.070 -0.586 0.000 2.518 317 H HA -0.180 4.378 4.556 0.004 0.000 0.294 317 H C 1.900 176.921 175.328 -0.512 0.000 1.083 317 H CA 1.536 56.919 56.048 -1.109 0.000 1.264 317 H CB -0.756 28.396 29.762 -1.017 0.000 1.370 317 H HN 0.446 nan 8.280 nan 0.000 0.560 318 L N 0.368 121.072 121.223 -0.866 0.000 2.362 318 L HA -0.090 4.252 4.340 0.004 0.000 0.219 318 L C 1.896 178.608 176.870 -0.263 0.000 1.134 318 L CA 0.838 55.379 54.840 -0.500 0.000 0.807 318 L CB -0.152 41.614 42.059 -0.487 0.000 0.927 318 L HN 0.097 nan 8.230 nan 0.000 0.447 319 K N -0.377 119.887 120.400 -0.227 0.000 2.404 319 K HA 0.115 4.438 4.320 0.004 0.000 0.194 319 K C 0.843 177.413 176.600 -0.050 0.000 1.023 319 K CA 0.085 56.307 56.287 -0.108 0.000 1.094 319 K CB 0.158 32.615 32.500 -0.072 0.000 0.841 319 K HN 0.072 nan 8.250 nan 0.000 0.523 320 S N 1.282 116.939 115.700 -0.071 0.000 2.531 320 S HA 0.096 4.569 4.470 0.004 0.000 0.279 320 S C 1.160 175.769 174.600 0.014 0.000 1.305 320 S CA 0.081 58.294 58.200 0.021 0.000 1.058 320 S CB 0.691 63.916 63.200 0.042 0.000 0.899 320 S HN 0.437 nan 8.310 nan 0.000 0.493 321 T N 3.610 118.186 114.554 0.037 0.000 3.085 321 T HA 0.316 4.668 4.350 0.004 0.000 0.241 321 T C 0.798 175.518 174.700 0.033 0.000 0.988 321 T CA -0.237 61.879 62.100 0.026 0.000 1.117 321 T CB -0.458 68.426 68.868 0.026 0.000 0.978 321 T HN 0.497 nan 8.240 nan 0.000 0.454 322 L N 1.766 123.015 121.223 0.043 0.000 2.464 322 L HA 0.412 4.755 4.340 0.004 0.000 0.264 322 L C 0.382 177.279 176.870 0.045 0.000 1.199 322 L CA -0.581 54.283 54.840 0.040 0.000 0.818 322 L CB 0.376 42.458 42.059 0.038 0.000 1.102 322 L HN 0.263 nan 8.230 nan 0.000 0.473 323 E N -0.488 119.733 120.200 0.036 0.000 2.313 323 E HA 0.111 4.464 4.350 0.004 0.000 0.272 323 E C 0.457 177.079 176.600 0.036 0.000 1.038 323 E CA -0.039 56.383 56.400 0.035 0.000 0.863 323 E CB 1.354 31.071 29.700 0.028 0.000 1.060 323 E HN 0.699 nan 8.360 nan 0.000 0.402 324 T N -0.870 113.707 114.554 0.038 0.000 3.054 324 T HA 0.184 4.537 4.350 0.004 0.000 0.259 324 T C 1.417 176.132 174.700 0.025 0.000 1.092 324 T CA 0.406 62.527 62.100 0.035 0.000 1.121 324 T CB 0.181 69.076 68.868 0.044 0.000 0.912 324 T HN 0.761 nan 8.240 nan 0.000 0.489 325 G N 0.431 109.246 108.800 0.025 0.000 2.279 325 G HA2 -0.243 3.720 3.960 0.004 0.000 0.223 325 G HA3 -0.243 3.720 3.960 0.004 0.000 0.223 325 G C 0.329 175.244 174.900 0.025 0.000 1.015 325 G CA -0.230 44.885 45.100 0.024 0.000 0.621 325 G HN 0.744 nan 8.290 nan 0.000 0.506 326 C N 2.054 121.369 119.300 0.024 0.000 2.534 326 C HA 0.797 5.260 4.460 0.004 0.000 0.385 326 C C 1.147 176.147 174.990 0.017 0.000 1.264 326 C CA 0.637 59.667 59.018 0.021 0.000 2.342 326 C CB 0.724 28.474 27.740 0.017 0.000 2.564 326 C HN 0.990 nan 8.230 nan 0.000 0.603 327 T N -1.168 113.395 114.554 0.015 0.000 2.742 327 T HA 0.384 4.737 4.350 0.004 0.000 0.282 327 T C 0.422 175.095 174.700 -0.047 0.000 1.025 327 T CA -0.478 61.623 62.100 0.002 0.000 1.020 327 T CB 0.974 69.867 68.868 0.042 0.000 1.317 327 T HN 0.531 nan 8.240 nan 0.000 0.538 328 E N -0.583 119.539 120.200 -0.130 0.000 2.333 328 E HA -0.023 4.329 4.350 0.004 0.000 0.198 328 E C 1.243 177.649 176.600 -0.324 0.000 1.007 328 E CA 1.288 57.533 56.400 -0.258 0.000 0.845 328 E CB -0.246 29.226 29.700 -0.380 0.000 0.766 328 E HN 0.754 nan 8.360 nan 0.000 0.507 329 H N -1.595 117.475 119.070 0.000 0.000 2.750 329 H HA 0.392 4.950 4.556 0.004 0.000 0.263 329 H C -0.012 175.316 175.328 -0.001 0.000 0.964 329 H CA -0.044 56.004 56.048 -0.001 0.000 1.205 329 H CB 1.358 31.120 29.762 0.001 0.000 1.454 329 H HN -0.013 nan 8.280 nan 0.000 0.503 330 I N 0.572 121.196 120.570 0.090 0.000 2.644 330 I HA 0.222 4.394 4.170 0.004 0.000 0.291 330 I C -1.321 174.813 176.117 0.028 0.000 1.180 330 I CA -1.014 60.319 61.300 0.055 0.000 1.040 330 I CB 1.742 39.777 38.000 0.058 0.000 1.255 330 I HN 0.132 nan 8.210 nan 0.000 0.422 331 C N 7.863 127.174 119.300 0.017 0.000 2.295 331 C HA 0.525 4.987 4.460 0.004 0.000 0.331 331 C C 0.804 175.805 174.990 0.018 0.000 1.280 331 C CA -0.556 58.468 59.018 0.011 0.000 1.746 331 C CB 0.600 28.338 27.740 -0.003 0.000 2.328 331 C HN 0.818 nan 8.230 nan 0.000 0.521 332 M N 4.927 124.541 119.600 0.023 0.000 2.560 332 M HA 0.191 4.674 4.480 0.004 0.000 0.297 332 M C 1.781 178.104 176.300 0.038 0.000 1.201 332 M CA 0.129 55.446 55.300 0.029 0.000 0.973 332 M CB -0.300 32.317 32.600 0.028 0.000 1.401 332 M HN 1.013 nan 8.290 nan 0.000 0.497 333 G N 1.446 110.268 108.800 0.037 0.000 2.499 333 G HA2 -0.209 3.754 3.960 0.004 0.000 0.221 333 G HA3 -0.209 3.754 3.960 0.004 0.000 0.221 333 G C 1.401 176.358 174.900 0.095 0.000 1.109 333 G CA 1.472 46.606 45.100 0.057 0.000 0.749 333 G HN 0.593 nan 8.290 nan 0.000 0.568 334 S N -0.459 115.291 115.700 0.084 0.000 2.554 334 S HA 0.381 4.854 4.470 0.004 0.000 0.226 334 S C 0.560 175.222 174.600 0.103 0.000 0.980 334 S CA -0.644 57.623 58.200 0.111 0.000 0.939 334 S CB 0.218 63.468 63.200 0.083 0.000 0.832 334 S HN 0.018 nan 8.310 nan 0.000 0.486 335 I N 2.633 123.252 120.570 0.082 0.000 2.416 335 I HA 0.231 4.404 4.170 0.004 0.000 0.288 335 I C 1.556 177.725 176.117 0.085 0.000 1.051 335 I CA -0.078 61.261 61.300 0.065 0.000 1.375 335 I CB 0.316 38.340 38.000 0.040 0.000 1.407 335 I HN 0.287 nan 8.210 nan 0.000 0.516 336 M N 5.576 125.227 119.600 0.086 0.000 2.175 336 M HA -0.026 4.456 4.480 0.004 0.000 0.264 336 M C 0.438 176.743 176.300 0.008 0.000 1.063 336 M CA 1.651 57.020 55.300 0.116 0.000 1.119 336 M CB 0.012 32.667 32.600 0.092 0.000 1.377 336 M HN 0.388 nan 8.290 nan 0.000 0.415 337 L N 1.690 122.897 121.223 -0.027 0.000 2.445 337 L HA 0.335 4.677 4.340 0.004 0.000 0.252 337 L C -2.027 174.840 176.870 -0.005 0.000 1.105 337 L CA -1.545 53.268 54.840 -0.046 0.000 0.943 337 L CB 0.140 42.153 42.059 -0.078 0.000 1.277 337 L HN 0.038 nan 8.230 nan 0.000 0.465 349 R N 1.751 122.250 120.500 -0.001 0.000 2.543 349 R HA 0.460 4.803 4.340 0.004 0.000 0.277 349 R C -0.016 176.297 176.300 0.023 0.000 1.074 349 R CA -0.225 55.882 56.100 0.012 0.000 1.076 349 R CB 0.841 31.150 30.300 0.015 0.000 0.993 349 R HN 0.752 nan 8.270 nan 0.000 0.459 350 T N 2.422 116.993 114.554 0.029 0.000 2.868 350 T HA 0.074 4.427 4.350 0.004 0.000 0.292 350 T C 1.326 176.057 174.700 0.051 0.000 1.028 350 T CA -0.594 61.526 62.100 0.034 0.000 1.059 350 T CB 0.936 69.822 68.868 0.030 0.000 0.991 350 T HN 0.432 nan 8.240 nan 0.000 0.531 351 K N 0.941 121.373 120.400 0.053 0.000 2.127 351 K HA -0.228 4.094 4.320 0.004 0.000 0.208 351 K C 1.852 178.503 176.600 0.085 0.000 1.047 351 K CA 1.901 58.231 56.287 0.071 0.000 0.927 351 K CB -0.153 32.377 32.500 0.049 0.000 0.716 351 K HN 0.649 nan 8.250 nan 0.000 0.450 352 D N 1.312 121.749 120.400 0.062 0.000 2.084 352 D HA -0.182 4.461 4.640 0.004 0.000 0.196 352 D C 2.067 178.413 176.300 0.078 0.000 0.985 352 D CA 1.503 55.540 54.000 0.061 0.000 0.826 352 D CB 0.057 40.881 40.800 0.040 0.000 0.978 352 D HN 0.333 nan 8.370 nan 0.000 0.456 353 Q N -0.504 119.335 119.800 0.065 0.000 2.311 353 Q HA -0.059 4.283 4.340 0.004 0.000 0.203 353 Q C 2.132 178.177 176.000 0.076 0.000 0.954 353 Q CA 0.464 56.304 55.803 0.062 0.000 0.885 353 Q CB -0.214 28.549 28.738 0.043 0.000 0.963 353 Q HN 0.342 nan 8.270 nan 0.000 0.471 354 L N 0.275 121.556 121.223 0.097 0.000 2.068 354 L HA 0.032 4.374 4.340 0.004 0.000 0.204 354 L C 2.118 179.058 176.870 0.117 0.000 1.076 354 L CA 1.365 56.274 54.840 0.115 0.000 0.753 354 L CB -0.681 41.462 42.059 0.140 0.000 0.910 354 L HN 0.148 nan 8.230 nan 0.000 0.439 355 F N 1.636 121.599 119.950 0.022 0.000 2.134 355 F HA -0.083 4.447 4.527 0.004 0.000 0.299 355 F C -0.563 175.240 175.800 0.005 0.000 1.097 355 F CA 1.496 59.487 58.000 -0.013 0.000 1.264 355 F CB -1.392 37.588 39.000 -0.034 0.000 1.001 355 F HN 0.175 nan 8.300 nan 0.000 0.479 356 P HA -0.185 nan 4.420 nan 0.000 0.216 356 P C 2.048 179.300 177.300 -0.080 0.000 1.150 356 P CA 1.675 64.760 63.100 -0.025 0.000 0.837 356 P CB -0.216 31.518 31.700 0.057 0.000 0.786 357 L N -0.775 120.430 121.223 -0.031 0.000 2.093 357 L HA -0.110 4.232 4.340 0.004 0.000 0.208 357 L C 2.720 179.597 176.870 0.013 0.000 1.085 357 L CA 1.493 56.340 54.840 0.012 0.000 0.755 357 L CB -1.176 40.907 42.059 0.041 0.000 0.904 357 L HN -0.064 nan 8.230 nan 0.000 0.435 358 A N 0.267 123.029 122.820 -0.096 0.000 1.873 358 A HA -0.247 4.076 4.320 0.004 0.000 0.215 358 A C 2.397 179.853 177.584 -0.214 0.000 1.186 358 A CA 1.940 53.893 52.037 -0.140 0.000 0.616 358 A CB -0.428 18.274 19.000 -0.496 0.000 0.823 358 A HN 0.329 nan 8.150 nan 0.000 0.442 359 K N -0.159 119.931 120.400 -0.517 0.000 2.057 359 K HA -0.208 4.114 4.320 0.004 0.000 0.207 359 K C 2.100 178.650 176.600 -0.083 0.000 1.049 359 K CA 1.668 57.714 56.287 -0.403 0.000 0.931 359 K CB -0.206 31.980 32.500 -0.523 0.000 0.714 359 K HN 0.604 nan 8.250 nan 0.000 0.440 360 E N -0.161 120.025 120.200 -0.024 0.000 2.058 360 E HA -0.232 4.121 4.350 0.004 0.000 0.194 360 E C 1.921 178.593 176.600 0.119 0.000 0.997 360 E CA 1.359 57.797 56.400 0.063 0.000 0.801 360 E CB -0.246 29.495 29.700 0.067 0.000 0.746 360 E HN 0.381 nan 8.360 nan 0.000 0.450 361 F N 1.465 121.432 119.950 0.028 0.000 2.095 361 F HA -0.180 4.349 4.527 0.004 0.000 0.298 361 F C 2.053 177.914 175.800 0.102 0.000 1.104 361 F CA 1.475 59.523 58.000 0.079 0.000 1.232 361 F CB -0.363 38.693 39.000 0.093 0.000 0.987 361 F HN -0.002 nan 8.300 nan 0.000 0.475 362 L N -0.072 121.102 121.223 -0.081 0.000 2.083 362 L HA -0.212 4.130 4.340 0.004 0.000 0.209 362 L C 2.201 179.068 176.870 -0.005 0.000 1.083 362 L CA 1.356 56.159 54.840 -0.061 0.000 0.752 362 L CB -0.905 41.230 42.059 0.127 0.000 0.899 362 L HN 0.085 nan 8.230 nan 0.000 0.433 363 D N -0.057 120.391 120.400 0.079 0.000 2.116 363 D HA -0.222 4.421 4.640 0.004 0.000 0.193 363 D C 2.301 178.639 176.300 0.064 0.000 0.998 363 D CA 1.285 55.391 54.000 0.177 0.000 0.836 363 D CB -0.174 40.824 40.800 0.330 0.000 0.951 363 D HN 0.399 nan 8.370 nan 0.000 0.449 364 Q N -0.892 118.877 119.800 -0.052 0.000 2.050 364 Q HA -0.183 4.160 4.340 0.004 0.000 0.202 364 Q C 2.098 177.900 176.000 -0.329 0.000 0.980 364 Q CA 1.110 56.848 55.803 -0.109 0.000 0.840 364 Q CB -0.279 28.443 28.738 -0.026 0.000 0.898 364 Q HN 0.384 nan 8.270 nan 0.000 0.424 365 Y N 0.183 120.019 120.300 -0.775 0.000 2.070 365 Y HA -0.324 4.229 4.550 0.004 0.000 0.280 365 Y C 1.798 177.218 175.900 -0.801 0.000 1.148 365 Y CA 1.687 59.047 58.100 -1.232 0.000 1.125 365 Y CB -0.578 37.101 38.460 -1.301 0.000 0.975 365 Y HN 0.091 nan 8.280 nan 0.000 0.492 366 Y N 0.021 119.902 120.300 -0.698 0.000 2.274 366 Y HA -0.238 4.314 4.550 0.004 0.000 0.290 366 Y C 2.781 178.429 175.900 -0.420 0.000 1.145 366 Y CA 1.790 59.476 58.100 -0.690 0.000 1.203 366 Y CB -0.592 37.305 38.460 -0.938 0.000 0.984 366 Y HN 0.121 nan 8.280 nan 0.000 0.533 367 S N -0.576 115.054 115.700 -0.117 0.000 2.368 367 S HA -0.242 4.230 4.470 0.004 0.000 0.225 367 S C 2.285 176.783 174.600 -0.170 0.000 1.030 367 S CA 1.414 59.573 58.200 -0.068 0.000 0.999 367 S CB -0.737 62.411 63.200 -0.088 0.000 0.844 367 S HN 0.651 nan 8.310 nan 0.000 0.459 368 S N 2.706 118.239 115.700 -0.279 0.000 2.383 368 S HA -0.104 4.368 4.470 0.004 0.000 0.229 368 S C 1.700 176.145 174.600 -0.258 0.000 1.030 368 S CA 1.280 59.355 58.200 -0.209 0.000 1.002 368 S CB -0.880 62.231 63.200 -0.148 0.000 0.829 368 S HN 0.723 nan 8.310 nan 0.000 0.467 369 I N -2.380 117.911 120.570 -0.464 0.000 3.810 369 I HA 0.386 4.558 4.170 0.004 0.000 0.322 369 I C 0.170 176.162 176.117 -0.207 0.000 1.288 369 I CA -0.435 60.639 61.300 -0.378 0.000 1.143 369 I CB -0.517 37.123 38.000 -0.599 0.000 1.012 369 I HN -0.001 nan 8.210 nan 0.000 0.423 370 K N 1.899 122.213 120.400 -0.143 0.000 3.077 370 K HA -0.159 4.163 4.320 0.004 0.000 0.264 370 K C 0.006 176.601 176.600 -0.009 0.000 1.008 370 K CA 0.385 56.640 56.287 -0.053 0.000 0.740 370 K CB -0.974 31.503 32.500 -0.039 0.000 1.273 370 K HN 0.517 nan 8.250 nan 0.000 0.477 371 R N -0.048 120.457 120.500 0.009 0.000 2.629 371 R HA 0.137 4.480 4.340 0.004 0.000 0.408 371 R C -0.006 176.387 176.300 0.156 0.000 1.057 371 R CA -0.391 55.769 56.100 0.100 0.000 1.119 371 R CB -0.043 30.358 30.300 0.168 0.000 1.403 371 R HN 0.176 nan 8.270 nan 0.000 0.576 372 F N 1.593 121.543 119.950 0.001 0.000 2.602 372 F HA 0.186 4.715 4.527 0.004 0.000 0.385 372 F C 1.430 177.329 175.800 0.165 0.000 1.063 372 F CA 1.885 59.917 58.000 0.054 0.000 1.233 372 F CB 0.589 39.592 39.000 0.004 0.000 1.067 372 F HN 0.544 nan 8.300 nan 0.000 0.564 373 G N 3.137 111.873 108.800 -0.106 0.000 2.179 373 G HA2 -0.296 3.666 3.960 0.004 0.000 0.260 373 G HA3 -0.296 3.666 3.960 0.004 0.000 0.260 373 G C 0.329 175.158 174.900 -0.118 0.000 0.977 373 G CA 0.273 45.231 45.100 -0.236 0.000 0.641 373 G HN 1.166 nan 8.290 nan 0.000 0.533 374 S N -0.459 115.216 115.700 -0.041 0.000 2.596 374 S HA 0.435 4.907 4.470 0.004 0.000 0.260 374 S C 1.408 175.947 174.600 -0.102 0.000 1.336 374 S CA 0.666 58.844 58.200 -0.038 0.000 0.993 374 S CB 1.564 64.776 63.200 0.019 0.000 0.923 374 S HN 0.476 nan 8.310 nan 0.000 0.567 375 K N 0.648 121.006 120.400 -0.069 0.000 2.063 375 K HA -0.150 4.172 4.320 0.004 0.000 0.208 375 K C 2.307 178.853 176.600 -0.090 0.000 1.048 375 K CA 1.372 57.611 56.287 -0.080 0.000 0.928 375 K CB -0.907 31.567 32.500 -0.044 0.000 0.713 375 K HN 0.763 nan 8.250 nan 0.000 0.442 376 A N 0.485 123.276 122.820 -0.048 0.000 1.908 376 A HA -0.243 4.079 4.320 0.004 0.000 0.218 376 A C 2.035 179.490 177.584 -0.216 0.000 1.181 376 A CA 1.842 53.867 52.037 -0.020 0.000 0.627 376 A CB -0.950 18.127 19.000 0.129 0.000 0.818 376 A HN 0.627 nan 8.150 nan 0.000 0.445 377 H N -1.329 117.353 119.070 -0.647 0.000 2.293 377 H HA -0.129 4.429 4.556 0.004 0.000 0.300 377 H C 2.048 177.000 175.328 -0.626 0.000 1.082 377 H CA 1.574 56.889 56.048 -1.223 0.000 1.308 377 H CB -0.073 29.082 29.762 -1.011 0.000 1.375 377 H HN 0.326 nan 8.280 nan 0.000 0.495 378 M N 0.851 120.179 119.600 -0.453 0.000 2.159 378 M HA -0.144 4.338 4.480 0.004 0.000 0.263 378 M C 1.666 177.838 176.300 -0.214 0.000 1.063 378 M CA 1.112 56.185 55.300 -0.378 0.000 1.110 378 M CB -0.771 31.654 32.600 -0.290 0.000 1.374 378 M HN 0.329 nan 8.290 nan 0.000 0.411 379 D N -0.144 120.162 120.400 -0.156 0.000 2.097 379 D HA -0.156 4.486 4.640 0.004 0.000 0.195 379 D C 2.107 178.377 176.300 -0.050 0.000 0.989 379 D CA 1.174 55.126 54.000 -0.080 0.000 0.827 379 D CB -0.259 40.514 40.800 -0.045 0.000 0.966 379 D HN 0.145 nan 8.370 nan 0.000 0.456 380 R N 0.704 121.171 120.500 -0.054 0.000 2.081 380 R HA -0.013 4.330 4.340 0.004 0.000 0.235 380 R C 2.309 178.618 176.300 0.015 0.000 1.131 380 R CA 0.901 57.014 56.100 0.021 0.000 0.960 380 R CB -0.794 29.570 30.300 0.107 0.000 0.856 380 R HN 0.184 nan 8.270 nan 0.000 0.436 381 L N 0.231 121.433 121.223 -0.036 0.000 1.990 381 L HA -0.207 4.136 4.340 0.004 0.000 0.213 381 L C 2.463 179.389 176.870 0.095 0.000 1.072 381 L CA 1.904 56.762 54.840 0.029 0.000 0.755 381 L CB -0.658 41.375 42.059 -0.043 0.000 0.889 381 L HN 0.265 nan 8.230 nan 0.000 0.432 382 E N 0.557 120.757 120.200 0.000 0.000 2.058 382 E HA -0.287 4.066 4.350 0.004 0.000 0.194 382 E C 1.997 178.596 176.600 -0.001 0.000 0.997 382 E CA 1.789 58.176 56.400 -0.022 0.000 0.801 382 E CB -0.112 29.557 29.700 -0.052 0.000 0.746 382 E HN 0.399 nan 8.360 nan 0.000 0.450 383 E N -0.608 119.599 120.200 0.013 0.000 2.058 383 E HA -0.177 4.176 4.350 0.004 0.000 0.194 383 E C 2.046 178.672 176.600 0.044 0.000 0.997 383 E CA 1.678 58.095 56.400 0.029 0.000 0.801 383 E CB -0.003 29.722 29.700 0.043 0.000 0.746 383 E HN 0.198 nan 8.360 nan 0.000 0.450 384 V N 1.924 121.864 119.914 0.044 0.000 2.358 384 V HA -0.275 3.847 4.120 0.004 0.000 0.246 384 V C 2.416 178.551 176.094 0.069 0.000 1.047 384 V CA 1.999 64.290 62.300 -0.014 0.000 1.035 384 V CB -0.870 30.826 31.823 -0.212 0.000 0.658 384 V HN 0.442 nan 8.190 nan 0.000 0.452 385 N N 0.366 119.168 118.700 0.169 0.000 2.036 385 N HA -0.260 4.482 4.740 0.004 0.000 0.195 385 N C 1.944 177.416 175.510 -0.064 0.000 1.037 385 N CA 1.760 54.794 53.050 -0.027 0.000 0.855 385 N CB -0.058 38.245 38.487 -0.307 0.000 1.033 385 N HN 0.479 nan 8.380 nan 0.000 0.423 386 K N 0.546 120.923 120.400 -0.038 0.000 2.148 386 K HA -0.136 4.186 4.320 0.004 0.000 0.204 386 K C 1.965 178.572 176.600 0.012 0.000 1.050 386 K CA 0.965 57.236 56.287 -0.026 0.000 0.942 386 K CB -0.071 32.417 32.500 -0.019 0.000 0.724 386 K HN 0.335 nan 8.250 nan 0.000 0.446 387 E N 0.936 121.163 120.200 0.044 0.000 2.072 387 E HA -0.136 4.216 4.350 0.004 0.000 0.191 387 E C 1.934 178.590 176.600 0.094 0.000 0.985 387 E CA 0.763 57.210 56.400 0.079 0.000 0.801 387 E CB 0.091 29.866 29.700 0.126 0.000 0.750 387 E HN 0.214 nan 8.360 nan 0.000 0.452 388 I N 0.773 121.407 120.570 0.105 0.000 2.142 388 I HA -0.250 3.923 4.170 0.004 0.000 0.240 388 I C 2.579 178.734 176.117 0.062 0.000 1.078 388 I CA 1.327 62.698 61.300 0.119 0.000 1.343 388 I CB -0.292 37.801 38.000 0.156 0.000 1.046 388 I HN 0.197 nan 8.210 nan 0.000 0.405 389 E N 0.503 120.715 120.200 0.020 0.000 2.118 389 E HA -0.265 4.088 4.350 0.004 0.000 0.195 389 E C 2.225 178.829 176.600 0.006 0.000 0.992 389 E CA 1.745 58.142 56.400 -0.005 0.000 0.804 389 E CB 0.044 29.718 29.700 -0.043 0.000 0.741 389 E HN 0.417 nan 8.360 nan 0.000 0.458 390 S N -1.172 114.537 115.700 0.015 0.000 2.427 390 S HA -0.063 4.409 4.470 0.004 0.000 0.224 390 S C 2.023 176.637 174.600 0.024 0.000 1.047 390 S CA 1.290 59.499 58.200 0.015 0.000 0.953 390 S CB -0.040 63.168 63.200 0.013 0.000 0.824 390 S HN 0.385 nan 8.310 nan 0.000 0.502 391 T N -2.900 111.677 114.554 0.038 0.000 3.023 391 T HA 0.332 4.684 4.350 0.004 0.000 0.253 391 T C 0.900 175.625 174.700 0.042 0.000 1.038 391 T CA 0.945 63.068 62.100 0.038 0.000 0.962 391 T CB -0.004 68.891 68.868 0.044 0.000 1.018 391 T HN 0.503 nan 8.240 nan 0.000 0.521 392 S N -0.627 115.105 115.700 0.054 0.000 2.857 392 S HA -0.174 4.299 4.470 0.004 0.000 0.268 392 S C 0.288 174.936 174.600 0.080 0.000 1.297 392 S CA 1.574 59.808 58.200 0.058 0.000 1.280 392 S CB -1.757 61.465 63.200 0.036 0.000 1.562 392 S HN 1.050 nan 8.310 nan 0.000 0.661 393 T N -1.146 113.469 114.554 0.101 0.000 2.618 393 T HA 0.736 5.088 4.350 0.004 0.000 0.293 393 T C -1.797 173.052 174.700 0.250 0.000 1.093 393 T CA 0.158 62.334 62.100 0.128 0.000 1.061 393 T CB 1.496 70.368 68.868 0.006 0.000 1.498 393 T HN 0.992 nan 8.240 nan 0.000 0.494 394 Y N -0.720 119.587 120.300 0.011 0.000 2.689 394 Y HA 0.772 5.324 4.550 0.004 0.000 0.333 394 Y C -1.550 174.363 175.900 0.022 0.000 1.208 394 Y CA -1.259 56.859 58.100 0.029 0.000 1.055 394 Y CB 0.935 39.430 38.460 0.058 0.000 1.304 394 Y HN 0.371 nan 8.280 nan 0.000 0.455 395 Q N 2.347 122.193 119.800 0.077 0.000 2.282 395 Q HA 0.483 4.825 4.340 0.004 0.000 0.260 395 Q C -0.947 175.104 176.000 0.085 0.000 0.964 395 Q CA -0.815 54.981 55.803 -0.012 0.000 0.880 395 Q CB 2.807 31.567 28.738 0.038 0.000 1.286 395 Q HN 0.804 nan 8.270 nan 0.000 0.445 396 L N 2.463 123.695 121.223 0.015 0.000 2.380 396 L HA 0.197 4.540 4.340 0.004 0.000 0.273 396 L C 0.793 177.696 176.870 0.056 0.000 1.138 396 L CA -0.496 54.392 54.840 0.080 0.000 0.832 396 L CB 0.338 42.415 42.059 0.030 0.000 1.124 396 L HN 0.214 nan 8.230 nan 0.000 0.454 397 K N 1.845 122.278 120.400 0.055 0.000 2.336 397 K HA -0.017 4.306 4.320 0.004 0.000 0.262 397 K C 0.494 177.077 176.600 -0.028 0.000 0.992 397 K CA -0.188 56.105 56.287 0.010 0.000 0.927 397 K CB 0.548 33.043 32.500 -0.007 0.000 0.956 397 K HN 0.466 nan 8.250 nan 0.000 0.495 398 D N 0.813 121.198 120.400 -0.025 0.000 2.123 398 D HA -0.149 4.493 4.640 0.004 0.000 0.196 398 D C 1.703 177.978 176.300 -0.042 0.000 0.992 398 D CA 2.055 56.032 54.000 -0.037 0.000 0.833 398 D CB -0.297 40.489 40.800 -0.023 0.000 0.954 398 D HN 0.725 nan 8.370 nan 0.000 0.455 399 T N -0.930 113.597 114.554 -0.044 0.000 2.788 399 T HA -0.144 4.208 4.350 0.004 0.000 0.268 399 T C 1.811 176.443 174.700 -0.113 0.000 1.044 399 T CA 1.163 63.242 62.100 -0.034 0.000 1.139 399 T CB -0.359 68.508 68.868 -0.001 0.000 0.867 399 T HN 0.219 nan 8.240 nan 0.000 0.454 400 E N 0.691 120.730 120.200 -0.268 0.000 2.107 400 E HA 0.065 4.417 4.350 0.004 0.000 0.191 400 E C 2.066 178.724 176.600 0.096 0.000 0.982 400 E CA 0.681 56.926 56.400 -0.259 0.000 0.809 400 E CB -0.243 29.360 29.700 -0.161 0.000 0.756 400 E HN 0.313 nan 8.360 nan 0.000 0.459 401 L N 0.966 122.183 121.223 -0.010 0.000 2.056 401 L HA -0.138 4.204 4.340 0.004 0.000 0.207 401 L C 1.999 178.849 176.870 -0.035 0.000 1.078 401 L CA 1.478 56.268 54.840 -0.084 0.000 0.749 401 L CB -0.136 41.822 42.059 -0.168 0.000 0.901 401 L HN 0.095 nan 8.230 nan 0.000 0.433 402 I N -1.649 118.929 120.570 0.013 0.000 2.179 402 I HA -0.340 3.832 4.170 0.004 0.000 0.242 402 I C 2.382 178.600 176.117 0.169 0.000 1.088 402 I CA 1.754 63.082 61.300 0.047 0.000 1.357 402 I CB -0.523 37.501 38.000 0.040 0.000 1.051 402 I HN 0.351 nan 8.210 nan 0.000 0.409 403 Y N 1.661 122.046 120.300 0.142 0.000 2.165 403 Y HA -0.226 4.326 4.550 0.004 0.000 0.286 403 Y C 2.352 178.462 175.900 0.350 0.000 1.155 403 Y CA 1.716 59.987 58.100 0.286 0.000 1.164 403 Y CB -0.743 37.885 38.460 0.281 0.000 0.978 403 Y HN 0.095 nan 8.280 nan 0.000 0.513 404 G N -0.244 108.760 108.800 0.340 0.000 2.402 404 G HA2 -0.233 3.729 3.960 0.004 0.000 0.216 404 G HA3 -0.233 3.729 3.960 0.004 0.000 0.216 404 G C 1.784 176.674 174.900 -0.016 0.000 1.162 404 G CA 0.910 46.124 45.100 0.189 0.000 0.777 404 G HN 0.609 nan 8.290 nan 0.000 0.539 405 A N 0.721 123.520 122.820 -0.034 0.000 1.898 405 A HA 0.065 4.388 4.320 0.004 0.000 0.216 405 A C 2.284 179.922 177.584 0.090 0.000 1.181 405 A CA 1.875 53.881 52.037 -0.052 0.000 0.620 405 A CB -0.329 18.643 19.000 -0.046 0.000 0.819 405 A HN 0.355 nan 8.150 nan 0.000 0.442 406 K N -1.234 119.261 120.400 0.157 0.000 2.063 406 K HA -0.190 4.133 4.320 0.004 0.000 0.208 406 K C 1.930 178.607 176.600 0.128 0.000 1.048 406 K CA 1.870 58.322 56.287 0.275 0.000 0.928 406 K CB -0.295 32.388 32.500 0.305 0.000 0.713 406 K HN 0.651 nan 8.250 nan 0.000 0.442 407 H N -0.385 118.626 119.070 -0.098 0.000 2.436 407 H HA 0.064 4.622 4.556 0.004 0.000 0.294 407 H C 1.862 177.083 175.328 -0.179 0.000 1.048 407 H CA 1.121 57.012 56.048 -0.262 0.000 1.353 407 H CB -0.076 29.427 29.762 -0.432 0.000 1.414 407 H HN 0.244 nan 8.280 nan 0.000 0.536 408 A N 0.496 123.256 122.820 -0.099 0.000 1.940 408 A HA -0.216 4.106 4.320 0.004 0.000 0.219 408 A C 2.046 179.663 177.584 0.056 0.000 1.176 408 A CA 1.578 53.461 52.037 -0.257 0.000 0.631 408 A CB -0.941 17.525 19.000 -0.891 0.000 0.814 408 A HN 0.607 nan 8.150 nan 0.000 0.446 409 W N 0.767 122.074 121.300 0.012 0.000 2.379 409 W HA -0.085 4.577 4.660 0.004 0.000 0.307 409 W C 2.345 178.826 176.519 -0.062 0.000 1.200 409 W CA 1.410 58.800 57.345 0.074 0.000 1.297 409 W CB -0.736 28.761 29.460 0.061 0.000 1.140 409 W HN 0.352 nan 8.180 nan 0.000 0.507 410 R N 0.336 120.739 120.500 -0.162 0.000 2.117 410 R HA -0.201 4.141 4.340 0.004 0.000 0.243 410 R C 1.491 177.603 176.300 -0.315 0.000 1.143 410 R CA 1.856 57.606 56.100 -0.584 0.000 0.968 410 R CB -0.550 28.966 30.300 -1.308 0.000 0.863 410 R HN 0.115 nan 8.270 nan 0.000 0.444 411 N N 0.161 118.754 118.700 -0.178 0.000 2.461 411 N HA 0.012 4.754 4.740 0.004 0.000 0.188 411 N C -0.388 175.098 175.510 -0.041 0.000 1.134 411 N CA 0.593 53.579 53.050 -0.108 0.000 0.878 411 N CB 0.496 38.937 38.487 -0.076 0.000 0.972 411 N HN 0.153 nan 8.380 nan 0.000 0.456 412 A N 1.052 123.899 122.820 0.044 0.000 2.545 412 A HA 0.180 4.502 4.320 0.004 0.000 0.297 412 A C 1.405 178.996 177.584 0.012 0.000 1.340 412 A CA -0.257 51.825 52.037 0.075 0.000 1.016 412 A CB -0.213 18.900 19.000 0.189 0.000 1.122 412 A HN 0.266 nan 8.150 nan 0.000 0.537 413 S N 2.617 118.281 115.700 -0.060 0.000 2.474 413 S HA -0.147 4.325 4.470 0.004 0.000 0.235 413 S C 1.447 175.996 174.600 -0.084 0.000 0.997 413 S CA 1.032 59.187 58.200 -0.076 0.000 0.949 413 S CB -0.204 62.913 63.200 -0.137 0.000 0.766 413 S HN 0.748 nan 8.310 nan 0.000 0.517 414 R N -0.297 120.119 120.500 -0.141 0.000 2.310 414 R HA 0.264 4.606 4.340 0.004 0.000 0.202 414 R C 0.172 176.475 176.300 0.005 0.000 0.933 414 R CA 0.041 56.060 56.100 -0.135 0.000 1.054 414 R CB -0.128 29.872 30.300 -0.500 0.000 0.985 414 R HN 0.436 nan 8.270 nan 0.000 0.489 415 C N 0.454 119.751 119.300 -0.006 0.000 2.265 415 C HA 0.234 4.696 4.460 0.004 0.000 0.332 415 C C 1.867 176.812 174.990 -0.074 0.000 1.248 415 C CA -0.710 58.333 59.018 0.042 0.000 1.727 415 C CB 0.451 28.298 27.740 0.178 0.000 2.348 415 C HN 0.278 nan 8.230 nan 0.000 0.519 416 V N 5.971 125.797 119.914 -0.147 0.000 3.217 416 V HA 0.163 4.286 4.120 0.004 0.000 0.264 416 V C 1.877 177.994 176.094 0.038 0.000 1.135 416 V CA 2.224 64.341 62.300 -0.305 0.000 1.142 416 V CB -0.156 31.526 31.823 -0.235 0.000 0.754 416 V HN 1.076 nan 8.190 nan 0.000 0.484 417 G N -0.807 108.052 108.800 0.099 0.000 3.233 417 G HA2 0.012 3.975 3.960 0.004 0.000 0.227 417 G HA3 0.012 3.975 3.960 0.004 0.000 0.227 417 G C 1.322 176.269 174.900 0.078 0.000 1.175 417 G CA -0.297 44.878 45.100 0.126 0.000 0.781 417 G HN 0.431 nan 8.290 nan 0.000 0.542 418 R N -0.270 120.216 120.500 -0.023 0.000 2.307 418 R HA 0.191 4.534 4.340 0.004 0.000 0.199 418 R C 2.061 177.875 176.300 -0.809 0.000 1.000 418 R CA -0.050 55.772 56.100 -0.464 0.000 1.023 418 R CB -0.152 29.953 30.300 -0.324 0.000 0.908 418 R HN 0.428 nan 8.270 nan 0.000 0.473 419 I N 1.134 121.347 120.570 -0.596 0.000 2.399 419 I HA -0.318 3.854 4.170 0.004 0.000 0.254 419 I C 1.460 177.425 176.117 -0.252 0.000 1.146 419 I CA 1.452 62.552 61.300 -0.333 0.000 1.412 419 I CB 0.155 38.142 38.000 -0.020 0.000 1.076 419 I HN 0.218 nan 8.210 nan 0.000 0.432 420 Q N 0.433 120.042 119.800 -0.318 0.000 2.444 420 Q HA -0.129 4.214 4.340 0.004 0.000 0.206 420 Q C 1.664 177.189 176.000 -0.792 0.000 0.948 420 Q CA 0.658 56.266 55.803 -0.325 0.000 0.946 420 Q CB -0.234 28.492 28.738 -0.021 0.000 1.027 420 Q HN 0.808 nan 8.270 nan 0.000 0.513 421 W N 1.013 121.577 121.300 -1.227 0.000 2.350 421 W HA -0.172 4.490 4.660 0.004 0.000 0.289 421 W C 1.307 177.470 176.519 -0.594 0.000 1.215 421 W CA 1.469 57.874 57.345 -1.566 0.000 1.236 421 W CB -1.161 27.591 29.460 -1.179 0.000 1.130 421 W HN 0.156 nan 8.180 nan 0.000 0.541 422 S N 0.302 115.144 115.700 -1.431 0.000 2.562 422 S HA 0.029 4.501 4.470 0.004 0.000 0.221 422 S C 0.869 175.182 174.600 -0.478 0.000 0.975 422 S CA 0.201 57.668 58.200 -1.222 0.000 0.918 422 S CB -0.331 61.953 63.200 -1.527 0.000 0.772 422 S HN 0.293 nan 8.310 nan 0.000 0.531 423 K N 1.073 121.300 120.400 -0.288 0.000 2.357 423 K HA 0.488 4.810 4.320 0.004 0.000 0.251 423 K C -1.588 175.104 176.600 0.152 0.000 1.069 423 K CA -0.728 55.530 56.287 -0.048 0.000 0.994 423 K CB 0.347 32.849 32.500 0.004 0.000 1.411 423 K HN 0.295 nan 8.250 nan 0.000 0.450 424 L N 3.236 124.527 121.223 0.114 0.000 2.516 424 L HA 0.306 4.649 4.340 0.004 0.000 0.267 424 L C -1.432 175.421 176.870 -0.029 0.000 0.957 424 L CA -0.371 54.557 54.840 0.146 0.000 0.860 424 L CB 1.995 44.212 42.059 0.263 0.000 1.265 424 L HN 0.489 nan 8.230 nan 0.000 0.403 425 Q N 3.168 122.892 119.800 -0.126 0.000 2.294 425 Q HA 0.575 4.917 4.340 0.004 0.000 0.257 425 Q C -1.540 174.101 176.000 -0.599 0.000 0.955 425 Q CA -0.143 55.414 55.803 -0.410 0.000 0.936 425 Q CB 1.294 29.689 28.738 -0.571 0.000 1.188 425 Q HN 0.548 nan 8.270 nan 0.000 0.420 426 V N 6.073 125.659 119.914 -0.547 0.000 2.370 426 V HA 0.403 4.526 4.120 0.004 0.000 0.279 426 V C -0.727 175.032 176.094 -0.559 0.000 1.029 426 V CA -0.537 61.500 62.300 -0.437 0.000 0.870 426 V CB 0.420 32.106 31.823 -0.227 0.000 0.984 426 V HN 0.643 nan 8.190 nan 0.000 0.451 427 F N 2.802 122.620 119.950 -0.220 0.000 2.385 427 F HA 0.390 4.919 4.527 0.004 0.000 0.360 427 F C 0.416 176.052 175.800 -0.273 0.000 1.122 427 F CA -1.134 56.736 58.000 -0.216 0.000 1.090 427 F CB 1.109 39.993 39.000 -0.193 0.000 1.150 427 F HN 0.436 nan 8.300 nan 0.000 0.472 428 D N 3.118 123.485 120.400 -0.054 0.000 2.347 428 D HA 0.400 5.042 4.640 0.004 0.000 0.235 428 D C 0.034 176.155 176.300 -0.298 0.000 1.149 428 D CA -0.049 53.841 54.000 -0.185 0.000 0.850 428 D CB 1.273 42.007 40.800 -0.111 0.000 1.061 428 D HN 0.602 nan 8.370 nan 0.000 0.487 429 A N 4.609 127.071 122.820 -0.597 0.000 2.713 429 A HA 0.177 4.499 4.320 0.004 0.000 0.296 429 A C 1.528 178.809 177.584 -0.506 0.000 1.255 429 A CA -0.409 51.021 52.037 -1.012 0.000 0.955 429 A CB -0.033 17.825 19.000 -1.903 0.000 1.149 429 A HN 0.568 nan 8.150 nan 0.000 0.538 430 R N 0.482 120.816 120.500 -0.276 0.000 2.280 430 R HA -0.070 4.272 4.340 0.004 0.000 0.207 430 R C 0.668 176.914 176.300 -0.090 0.000 1.043 430 R CA 1.164 57.172 56.100 -0.155 0.000 1.006 430 R CB 0.052 30.311 30.300 -0.070 0.000 0.885 430 R HN 0.656 nan 8.270 nan 0.000 0.467 431 D N -0.757 119.622 120.400 -0.034 0.000 2.340 431 D HA -0.056 4.587 4.640 0.004 0.000 0.220 431 D C 0.234 176.611 176.300 0.129 0.000 1.039 431 D CA -0.264 53.771 54.000 0.058 0.000 0.866 431 D CB -0.463 40.396 40.800 0.098 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.250 120.618 119.300 0.114 0.000 2.644 432 C HA 0.486 4.949 4.460 0.004 0.000 0.417 432 C C 1.817 176.979 174.990 0.287 0.000 1.304 432 C CA 0.673 59.855 59.018 0.273 0.000 2.035 432 C CB 0.060 28.017 27.740 0.361 0.000 2.673 432 C HN 0.562 nan 8.230 nan 0.000 0.602 433 T N 0.330 115.102 114.554 0.362 0.000 2.969 433 T HA 0.255 4.607 4.350 0.004 0.000 0.258 433 T C 0.357 175.258 174.700 0.335 0.000 0.962 433 T CA 0.613 62.949 62.100 0.394 0.000 0.903 433 T CB -0.134 68.877 68.868 0.238 0.000 1.177 433 T HN 0.869 nan 8.240 nan 0.000 0.511 434 T N -1.627 113.102 114.554 0.291 0.000 2.887 434 T HA 0.814 5.166 4.350 0.004 0.000 0.292 434 T C 1.449 176.249 174.700 0.168 0.000 1.087 434 T CA -0.229 61.986 62.100 0.192 0.000 1.009 434 T CB 1.520 70.508 68.868 0.199 0.000 1.203 434 T HN 0.089 nan 8.240 nan 0.000 0.518 435 A N 0.117 123.007 122.820 0.116 0.000 1.933 435 A HA -0.063 4.260 4.320 0.004 0.000 0.218 435 A C 2.000 179.543 177.584 -0.068 0.000 1.175 435 A CA 1.909 53.989 52.037 0.073 0.000 0.628 435 A CB -1.506 17.608 19.000 0.190 0.000 0.814 435 A HN 1.016 nan 8.150 nan 0.000 0.444 436 H N -0.791 118.332 119.070 0.089 0.000 2.353 436 H HA -0.031 4.528 4.556 0.004 0.000 0.300 436 H C 2.373 177.695 175.328 -0.011 0.000 1.090 436 H CA 1.656 57.691 56.048 -0.022 0.000 1.327 436 H CB -0.252 29.600 29.762 0.150 0.000 1.383 436 H HN 0.491 nan 8.280 nan 0.000 0.508 437 G N -0.033 108.887 108.800 0.199 0.000 2.418 437 G HA2 -0.263 3.700 3.960 0.004 0.000 0.217 437 G HA3 -0.263 3.700 3.960 0.004 0.000 0.217 437 G C 1.611 176.684 174.900 0.287 0.000 1.158 437 G CA 0.995 46.228 45.100 0.221 0.000 0.771 437 G HN 0.290 nan 8.290 nan 0.000 0.545 438 M N -0.489 119.228 119.600 0.195 0.000 2.108 438 M HA 0.026 4.508 4.480 0.004 0.000 0.261 438 M C 2.307 178.671 176.300 0.108 0.000 1.066 438 M CA 1.300 56.669 55.300 0.115 0.000 1.107 438 M CB -0.455 31.963 32.600 -0.303 0.000 1.356 438 M HN 0.294 nan 8.290 nan 0.000 0.406 439 F N 1.334 121.083 119.950 -0.335 0.000 2.095 439 F HA -0.328 4.201 4.527 0.004 0.000 0.298 439 F C 2.159 177.860 175.800 -0.164 0.000 1.104 439 F CA 2.079 59.814 58.000 -0.443 0.000 1.232 439 F CB -0.246 38.093 39.000 -1.101 0.000 0.987 439 F HN 0.179 nan 8.300 nan 0.000 0.475 440 N N -0.554 117.992 118.700 -0.258 0.000 2.084 440 N HA -0.259 4.483 4.740 0.004 0.000 0.190 440 N C 1.801 177.159 175.510 -0.253 0.000 1.030 440 N CA 2.020 54.875 53.050 -0.324 0.000 0.849 440 N CB -0.707 37.659 38.487 -0.203 0.000 1.012 440 N HN 0.483 nan 8.380 nan 0.000 0.423 441 Y N 0.307 120.564 120.300 -0.073 0.000 2.165 441 Y HA -0.113 4.440 4.550 0.004 0.000 0.286 441 Y C 2.149 178.007 175.900 -0.069 0.000 1.155 441 Y CA 1.176 59.245 58.100 -0.050 0.000 1.164 441 Y CB -0.094 38.434 38.460 0.113 0.000 0.978 441 Y HN 0.132 nan 8.280 nan 0.000 0.513 442 I N -1.572 119.088 120.570 0.149 0.000 2.252 442 I HA -0.333 3.839 4.170 0.004 0.000 0.245 442 I C 2.312 178.375 176.117 -0.090 0.000 1.102 442 I CA 0.757 62.086 61.300 0.047 0.000 1.385 442 I CB -0.484 37.549 38.000 0.056 0.000 1.064 442 I HN 0.318 nan 8.210 nan 0.000 0.414 443 C N 0.960 120.094 119.300 -0.277 0.000 2.413 443 C HA -0.173 4.290 4.460 0.004 0.000 0.276 443 C C 2.624 177.522 174.990 -0.152 0.000 1.236 443 C CA 1.023 59.870 59.018 -0.285 0.000 1.735 443 C CB -1.449 25.996 27.740 -0.492 0.000 2.031 443 C HN 0.560 nan 8.230 nan 0.000 0.474 444 N N -0.248 118.345 118.700 -0.179 0.000 2.166 444 N HA -0.135 4.607 4.740 0.004 0.000 0.186 444 N C 1.434 176.855 175.510 -0.149 0.000 1.019 444 N CA 1.429 54.364 53.050 -0.191 0.000 0.856 444 N CB -0.857 37.445 38.487 -0.309 0.000 0.993 444 N HN 0.772 nan 8.380 nan 0.000 0.426 445 H N 0.366 119.297 119.070 -0.231 0.000 2.293 445 H HA -0.021 4.537 4.556 0.004 0.000 0.300 445 H C 1.830 177.203 175.328 0.076 0.000 1.082 445 H CA 1.546 57.547 56.048 -0.079 0.000 1.308 445 H CB 0.114 29.876 29.762 -0.000 0.000 1.375 445 H HN -0.102 nan 8.280 nan 0.000 0.495 446 V N 1.025 121.088 119.914 0.248 0.000 2.287 446 V HA -0.270 3.852 4.120 0.004 0.000 0.248 446 V C 2.506 178.686 176.094 0.144 0.000 1.053 446 V CA 2.295 64.698 62.300 0.172 0.000 1.027 446 V CB -0.541 31.305 31.823 0.039 0.000 0.646 446 V HN 0.422 nan 8.190 nan 0.000 0.447 447 K N -1.027 119.426 120.400 0.089 0.000 2.025 447 K HA -0.226 4.097 4.320 0.004 0.000 0.207 447 K C 2.273 178.933 176.600 0.099 0.000 1.049 447 K CA 1.865 58.191 56.287 0.065 0.000 0.933 447 K CB -0.349 32.165 32.500 0.023 0.000 0.714 447 K HN 0.522 nan 8.250 nan 0.000 0.438 448 Y N 0.746 121.066 120.300 0.034 0.000 2.128 448 Y HA -0.248 4.304 4.550 0.004 0.000 0.284 448 Y C 1.968 177.936 175.900 0.114 0.000 1.154 448 Y CA 1.954 60.104 58.100 0.083 0.000 1.149 448 Y CB -0.376 38.174 38.460 0.150 0.000 0.976 448 Y HN 0.156 nan 8.280 nan 0.000 0.505 449 A N -0.939 122.054 122.820 0.290 0.000 1.930 449 A HA -0.119 4.204 4.320 0.004 0.000 0.217 449 A C 2.183 179.833 177.584 0.111 0.000 1.175 449 A CA 1.992 54.164 52.037 0.225 0.000 0.627 449 A CB -1.204 17.995 19.000 0.332 0.000 0.815 449 A HN 0.518 nan 8.150 nan 0.000 0.443 450 T N -0.123 114.493 114.554 0.104 0.000 2.737 450 T HA -0.114 4.238 4.350 0.004 0.000 0.265 450 T C 1.099 175.806 174.700 0.012 0.000 1.038 450 T CA 1.346 63.492 62.100 0.076 0.000 1.144 450 T CB -0.399 68.514 68.868 0.075 0.000 0.866 450 T HN 0.638 nan 8.240 nan 0.000 0.434 451 N N 1.181 119.857 118.700 -0.040 0.000 2.725 451 N HA -0.224 4.519 4.740 0.004 0.000 0.251 451 N C -0.370 175.111 175.510 -0.047 0.000 1.031 451 N CA 0.697 53.696 53.050 -0.085 0.000 0.720 451 N CB -1.548 36.846 38.487 -0.154 0.000 0.930 451 N HN 0.583 nan 8.380 nan 0.000 0.543 452 K N -2.474 117.912 120.400 -0.024 0.000 3.016 452 K HA -0.241 4.082 4.320 0.004 0.000 0.262 452 K C 1.080 177.665 176.600 -0.025 0.000 1.043 452 K CA 1.053 57.327 56.287 -0.021 0.000 0.761 452 K CB -1.843 30.642 32.500 -0.026 0.000 1.230 452 K HN 0.988 nan 8.250 nan 0.000 0.485 453 G N 0.686 109.478 108.800 -0.013 0.000 2.259 453 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 453 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 453 G C -0.081 174.808 174.900 -0.019 0.000 1.001 453 G CA 0.125 45.217 45.100 -0.012 0.000 0.627 453 G HN 0.479 nan 8.290 nan 0.000 0.501 454 N N 1.314 119.989 118.700 -0.041 0.000 2.968 454 N HA 0.406 5.148 4.740 0.004 0.000 0.271 454 N C 0.127 175.606 175.510 -0.053 0.000 1.174 454 N CA -0.648 52.360 53.050 -0.070 0.000 1.096 454 N CB -0.126 38.314 38.487 -0.078 0.000 1.403 454 N HN 0.146 nan 8.380 nan 0.000 0.522 455 L N 2.411 123.628 121.223 -0.009 0.000 2.485 455 L HA 0.148 4.490 4.340 0.004 0.000 0.275 455 L C 0.635 177.620 176.870 0.191 0.000 1.207 455 L CA 0.811 55.725 54.840 0.125 0.000 0.855 455 L CB 0.462 42.692 42.059 0.285 0.000 1.114 455 L HN 0.385 nan 8.230 nan 0.000 0.485 456 R N 0.935 121.563 120.500 0.213 0.000 2.561 456 R HA 0.444 4.786 4.340 0.004 0.000 0.297 456 R C -0.514 175.969 176.300 0.306 0.000 0.969 456 R CA -0.674 55.578 56.100 0.253 0.000 0.879 456 R CB 1.775 32.096 30.300 0.035 0.000 1.178 456 R HN 0.737 nan 8.270 nan 0.000 0.445 457 S N 1.480 117.363 115.700 0.306 0.000 2.549 457 S HA 0.593 5.066 4.470 0.004 0.000 0.283 457 S C -0.015 174.633 174.600 0.079 0.000 1.320 457 S CA -0.461 57.805 58.200 0.110 0.000 1.058 457 S CB 1.394 64.588 63.200 -0.009 0.000 0.882 457 S HN 0.716 nan 8.310 nan 0.000 0.498 458 A N 2.772 125.590 122.820 -0.003 0.000 2.606 458 A HA 0.826 5.149 4.320 0.004 0.000 0.293 458 A C -1.100 176.454 177.584 -0.050 0.000 1.082 458 A CA -0.889 51.064 52.037 -0.141 0.000 0.685 458 A CB 1.297 20.133 19.000 -0.274 0.000 1.284 458 A HN 1.225 nan 8.150 nan 0.000 0.408 459 I N 0.170 120.697 120.570 -0.071 0.000 2.802 459 I HA 0.667 4.839 4.170 0.004 0.000 0.298 459 I C -1.116 175.082 176.117 0.135 0.000 1.176 459 I CA -0.159 61.241 61.300 0.167 0.000 1.025 459 I CB 2.464 40.533 38.000 0.115 0.000 1.243 459 I HN 0.601 nan 8.210 nan 0.000 0.424 460 T N 7.614 122.304 114.554 0.227 0.000 2.792 460 T HA 0.583 4.936 4.350 0.004 0.000 0.280 460 T C -0.445 174.074 174.700 -0.303 0.000 0.990 460 T CA -0.252 61.831 62.100 -0.029 0.000 0.960 460 T CB 0.987 69.848 68.868 -0.011 0.000 0.939 460 T HN 0.298 nan 8.240 nan 0.000 0.439 461 I N 3.907 124.202 120.570 -0.457 0.000 2.382 461 I HA 0.424 4.596 4.170 0.004 0.000 0.286 461 I C -0.580 175.216 176.117 -0.535 0.000 1.002 461 I CA -0.700 60.351 61.300 -0.415 0.000 1.135 461 I CB 0.859 38.592 38.000 -0.445 0.000 1.288 461 I HN 0.457 nan 8.210 nan 0.000 0.448 462 F N 6.582 126.454 119.950 -0.130 0.000 2.362 462 F HA 0.470 5.000 4.527 0.004 0.000 0.311 462 F C -1.911 173.760 175.800 -0.216 0.000 1.161 462 F CA -2.322 55.519 58.000 -0.264 0.000 1.085 462 F CB -0.019 38.862 39.000 -0.198 0.000 1.311 462 F HN 0.211 nan 8.300 nan 0.000 0.524 463 P HA 0.012 nan 4.420 nan 0.000 0.267 463 P C -0.994 176.256 177.300 -0.083 0.000 1.200 463 P CA -0.242 62.709 63.100 -0.248 0.000 0.772 463 P CB 0.249 31.637 31.700 -0.520 0.000 0.855 464 Q N 2.670 122.362 119.800 -0.181 0.000 2.492 464 Q HA 0.116 4.458 4.340 0.004 0.000 0.238 464 Q C 0.152 176.033 176.000 -0.199 0.000 1.045 464 Q CA -0.517 54.981 55.803 -0.510 0.000 0.934 464 Q CB 0.589 28.734 28.738 -0.989 0.000 1.276 464 Q HN 0.312 nan 8.270 nan 0.000 0.521 465 R N 0.326 120.706 120.500 -0.200 0.000 2.640 465 R HA -0.019 4.323 4.340 0.004 0.000 0.270 465 R C 0.347 176.603 176.300 -0.074 0.000 1.024 465 R CA 1.138 57.196 56.100 -0.071 0.000 1.085 465 R CB 0.499 30.748 30.300 -0.084 0.000 0.963 465 R HN 0.964 nan 8.270 nan 0.000 0.426 466 T N -0.714 113.844 114.554 0.006 0.000 3.556 466 T HA 0.016 4.369 4.350 0.004 0.000 0.204 466 T C 0.864 175.578 174.700 0.024 0.000 0.896 466 T CA 0.264 62.365 62.100 0.001 0.000 1.380 466 T CB -0.241 68.632 68.868 0.009 0.000 1.584 466 T HN 0.709 nan 8.240 nan 0.000 0.411 467 D N 0.725 121.172 120.400 0.078 0.000 2.349 467 D HA 0.311 4.954 4.640 0.004 0.000 0.214 467 D C 1.607 177.941 176.300 0.057 0.000 1.063 467 D CA 0.580 54.624 54.000 0.073 0.000 0.847 467 D CB -0.370 40.494 40.800 0.107 0.000 0.933 467 D HN 0.938 nan 8.370 nan 0.000 0.513 468 G N 0.862 109.695 108.800 0.055 0.000 2.179 468 G HA2 -0.366 3.596 3.960 0.004 0.000 0.260 468 G HA3 -0.366 3.596 3.960 0.004 0.000 0.260 468 G C 0.983 175.876 174.900 -0.012 0.000 0.977 468 G CA 0.495 45.605 45.100 0.015 0.000 0.641 468 G HN 0.464 nan 8.290 nan 0.000 0.533 469 K N -0.663 119.733 120.400 -0.007 0.000 2.358 469 K HA 0.246 4.569 4.320 0.004 0.000 0.197 469 K C 0.651 177.014 176.600 -0.396 0.000 1.025 469 K CA 0.323 56.502 56.287 -0.180 0.000 1.104 469 K CB 0.361 32.739 32.500 -0.204 0.000 0.855 469 K HN 0.531 nan 8.250 nan 0.000 0.531 470 H N 0.295 119.362 119.070 -0.005 0.000 2.549 470 H HA 0.176 4.734 4.556 0.004 0.000 0.253 470 H C -1.054 174.277 175.328 0.005 0.000 1.170 470 H CA -0.702 55.341 56.048 -0.009 0.000 0.943 470 H CB 0.268 30.044 29.762 0.024 0.000 1.849 470 H HN -0.021 nan 8.280 nan 0.000 0.603 471 D N 0.472 120.906 120.400 0.055 0.000 2.424 471 D HA 0.017 4.659 4.640 0.004 0.000 0.244 471 D C -0.053 176.275 176.300 0.047 0.000 1.134 471 D CA 0.252 54.313 54.000 0.102 0.000 0.881 471 D CB 0.488 41.321 40.800 0.055 0.000 1.191 471 D HN 0.116 nan 8.370 nan 0.000 0.445 472 F N 2.544 122.521 119.950 0.046 0.000 2.427 472 F HA 0.334 4.864 4.527 0.004 0.000 0.352 472 F C 1.054 176.870 175.800 0.027 0.000 1.100 472 F CA -0.064 57.947 58.000 0.019 0.000 1.191 472 F CB 0.637 39.651 39.000 0.023 0.000 1.128 472 F HN -0.134 nan 8.300 nan 0.000 0.533 473 R N 2.047 122.631 120.500 0.140 0.000 2.604 473 R HA 0.489 4.832 4.340 0.004 0.000 0.281 473 R C -1.656 174.760 176.300 0.193 0.000 1.020 473 R CA -0.956 55.236 56.100 0.153 0.000 0.899 473 R CB 1.916 32.296 30.300 0.133 0.000 1.205 473 R HN 0.344 nan 8.270 nan 0.000 0.450 474 V N 3.056 123.064 119.914 0.156 0.000 2.406 474 V HA 0.141 4.263 4.120 0.004 0.000 0.272 474 V C 0.435 176.697 176.094 0.280 0.000 1.043 474 V CA -0.372 62.033 62.300 0.175 0.000 0.915 474 V CB 1.098 32.967 31.823 0.077 0.000 0.988 474 V HN 0.730 nan 8.190 nan 0.000 0.466 475 W N 2.219 123.557 121.300 0.064 0.000 2.476 475 W HA 0.043 4.706 4.660 0.004 0.000 0.281 475 W C 1.073 177.648 176.519 0.094 0.000 1.230 475 W CA -0.424 57.043 57.345 0.203 0.000 1.287 475 W CB -0.697 29.016 29.460 0.421 0.000 1.108 475 W HN 0.525 nan 8.180 nan 0.000 0.567 476 N N 0.266 119.012 118.700 0.077 0.000 2.407 476 N HA -0.026 4.717 4.740 0.004 0.000 0.250 476 N C 1.350 176.697 175.510 -0.272 0.000 1.236 476 N CA 0.984 53.764 53.050 -0.450 0.000 0.879 476 N CB 0.669 38.978 38.487 -0.296 0.000 1.088 476 N HN -0.071 nan 8.380 nan 0.000 0.450 477 S N 1.113 116.622 115.700 -0.318 0.000 2.436 477 S HA -0.039 4.433 4.470 0.004 0.000 0.228 477 S C 0.300 174.794 174.600 -0.176 0.000 1.014 477 S CA 0.610 58.709 58.200 -0.169 0.000 0.950 477 S CB 0.077 63.236 63.200 -0.068 0.000 0.784 477 S HN 0.654 nan 8.310 nan 0.000 0.504 478 Q N -0.538 119.137 119.800 -0.209 0.000 2.423 478 Q HA 0.525 4.867 4.340 0.004 0.000 0.278 478 Q C 0.280 176.128 176.000 -0.252 0.000 1.097 478 Q CA -0.547 55.126 55.803 -0.217 0.000 0.809 478 Q CB 2.041 30.689 28.738 -0.149 0.000 1.391 478 Q HN 0.099 nan 8.270 nan 0.000 0.428 479 L N 0.673 121.745 121.223 -0.253 0.000 2.042 479 L HA -0.035 4.308 4.340 0.004 0.000 0.210 479 L C 0.556 177.262 176.870 -0.274 0.000 1.076 479 L CA 1.355 56.061 54.840 -0.224 0.000 0.749 479 L CB -0.084 41.844 42.059 -0.219 0.000 0.893 479 L HN 0.510 nan 8.230 nan 0.000 0.432 480 I N -0.046 120.273 120.570 -0.417 0.000 2.382 480 I HA 0.348 4.520 4.170 0.004 0.000 0.286 480 I C -0.257 175.267 176.117 -0.988 0.000 1.002 480 I CA -0.299 60.594 61.300 -0.678 0.000 1.135 480 I CB 1.387 38.916 38.000 -0.785 0.000 1.288 480 I HN 0.094 nan 8.210 nan 0.000 0.448 481 R N 4.255 124.318 120.500 -0.728 0.000 2.734 481 R HA 0.503 4.845 4.340 0.004 0.000 0.271 481 R C -1.671 174.382 176.300 -0.411 0.000 1.021 481 R CA -1.040 54.722 56.100 -0.563 0.000 0.893 481 R CB 2.444 32.620 30.300 -0.205 0.000 1.244 481 R HN 0.371 nan 8.270 nan 0.000 0.464 482 Y N 0.254 120.588 120.300 0.055 0.000 2.352 482 Y HA 0.471 5.023 4.550 0.004 0.000 0.326 482 Y C 0.850 176.813 175.900 0.106 0.000 1.166 482 Y CA -0.728 57.458 58.100 0.142 0.000 1.182 482 Y CB 1.447 40.089 38.460 0.304 0.000 1.216 482 Y HN 0.632 nan 8.280 nan 0.000 0.474 483 A N 1.579 124.557 122.820 0.263 0.000 2.406 483 A HA 0.564 4.887 4.320 0.004 0.000 0.243 483 A C 0.434 177.927 177.584 -0.152 0.000 1.082 483 A CA 0.355 52.393 52.037 0.002 0.000 0.786 483 A CB -0.246 18.772 19.000 0.029 0.000 1.029 483 A HN 0.893 nan 8.150 nan 0.000 0.495 484 G N -0.544 108.036 108.800 -0.366 0.000 2.617 484 G HA2 0.582 4.544 3.960 0.004 0.000 0.306 484 G HA3 0.582 4.544 3.960 0.004 0.000 0.306 484 G C -1.498 173.137 174.900 -0.443 0.000 1.360 484 G CA -0.317 44.608 45.100 -0.291 0.000 0.983 484 G HN 0.545 nan 8.290 nan 0.000 0.496 485 Y N 0.876 121.196 120.300 0.033 0.000 2.326 485 Y HA 0.463 5.016 4.550 0.004 0.000 0.329 485 Y C 0.337 176.238 175.900 0.002 0.000 0.973 485 Y CA -1.107 57.008 58.100 0.024 0.000 1.162 485 Y CB 2.517 40.989 38.460 0.021 0.000 1.147 485 Y HN 0.469 nan 8.280 nan 0.000 0.456 486 K N 3.284 123.759 120.400 0.125 0.000 2.297 486 K HA 0.219 4.542 4.320 0.004 0.000 0.286 486 K C -0.401 176.242 176.600 0.071 0.000 1.053 486 K CA -0.224 56.106 56.287 0.072 0.000 0.940 486 K CB 0.577 33.103 32.500 0.044 0.000 1.019 486 K HN 0.495 nan 8.250 nan 0.000 0.475 487 Q N 4.389 124.218 119.800 0.049 0.000 2.221 487 Q HA 0.207 4.549 4.340 0.004 0.000 0.242 487 Q C -1.720 174.290 176.000 0.017 0.000 0.940 487 Q CA -2.107 53.713 55.803 0.029 0.000 0.896 487 Q CB 0.601 29.349 28.738 0.016 0.000 1.226 487 Q HN 0.482 nan 8.270 nan 0.000 0.463 488 P HA -0.176 nan 4.420 nan 0.000 0.217 488 P C 0.459 177.761 177.300 0.003 0.000 1.148 488 P CA 1.454 64.556 63.100 0.003 0.000 0.828 488 P CB 0.180 31.878 31.700 -0.003 0.000 0.783 489 D N -1.884 118.517 120.400 0.002 0.000 2.363 489 D HA 0.044 4.686 4.640 0.004 0.000 0.226 489 D C 1.455 177.758 176.300 0.005 0.000 1.020 489 D CA 0.812 54.813 54.000 0.002 0.000 0.892 489 D CB -0.903 39.896 40.800 -0.002 0.000 0.900 489 D HN 0.256 nan 8.370 nan 0.000 0.531 490 G N -0.089 108.717 108.800 0.009 0.000 2.217 490 G HA2 -0.291 3.672 3.960 0.004 0.000 0.246 490 G HA3 -0.291 3.672 3.960 0.004 0.000 0.246 490 G C 0.469 175.376 174.900 0.012 0.000 0.990 490 G CA 0.402 45.509 45.100 0.011 0.000 0.627 490 G HN 0.862 nan 8.290 nan 0.000 0.522 491 S N -0.028 115.678 115.700 0.011 0.000 2.600 491 S HA 0.656 5.128 4.470 0.004 0.000 0.265 491 S C 0.087 174.697 174.600 0.016 0.000 1.325 491 S CA 0.772 58.978 58.200 0.010 0.000 1.002 491 S CB 1.747 64.950 63.200 0.006 0.000 0.921 491 S HN 0.703 nan 8.310 nan 0.000 0.554 492 T N 2.097 116.656 114.554 0.009 0.000 2.829 492 T HA 0.521 4.873 4.350 0.004 0.000 0.280 492 T C -0.789 173.918 174.700 0.012 0.000 0.999 492 T CA -0.582 61.525 62.100 0.013 0.000 0.983 492 T CB 1.173 70.031 68.868 -0.017 0.000 0.968 492 T HN 0.600 nan 8.240 nan 0.000 0.446 493 L N 3.332 124.597 121.223 0.069 0.000 2.295 493 L HA 0.722 5.064 4.340 0.004 0.000 0.285 493 L C 0.734 177.666 176.870 0.103 0.000 1.035 493 L CA 1.097 55.989 54.840 0.088 0.000 0.806 493 L CB -0.029 42.111 42.059 0.134 0.000 1.214 493 L HN 1.001 nan 8.230 nan 0.000 0.426 494 G N 4.109 112.894 108.800 -0.024 0.000 2.525 494 G HA2 -0.255 3.707 3.960 0.004 0.000 0.248 494 G HA3 -0.255 3.707 3.960 0.004 0.000 0.248 494 G C -0.621 174.009 174.900 -0.450 0.000 1.238 494 G CA 0.090 45.123 45.100 -0.111 0.000 0.926 494 G HN 0.867 nan 8.290 nan 0.000 0.574 495 D N 1.686 121.915 120.400 -0.284 0.000 2.380 495 D HA 0.537 5.179 4.640 0.004 0.000 0.230 495 D C -0.879 175.338 176.300 -0.138 0.000 1.154 495 D CA -1.973 51.832 54.000 -0.326 0.000 0.859 495 D CB 1.287 42.201 40.800 0.190 0.000 1.045 495 D HN 0.003 nan 8.370 nan 0.000 0.495 496 P HA -0.079 nan 4.420 nan 0.000 0.220 496 P C 0.973 178.280 177.300 0.011 0.000 1.148 496 P CA 0.823 63.890 63.100 -0.055 0.000 0.803 496 P CB 0.227 31.899 31.700 -0.047 0.000 0.782 497 A N -0.143 122.706 122.820 0.049 0.000 2.019 497 A HA -0.163 4.160 4.320 0.004 0.000 0.219 497 A C 1.752 179.398 177.584 0.104 0.000 1.164 497 A CA 1.524 53.618 52.037 0.095 0.000 0.644 497 A CB -0.988 18.095 19.000 0.139 0.000 0.805 497 A HN 0.162 nan 8.150 nan 0.000 0.449 498 N N -0.377 118.375 118.700 0.086 0.000 2.251 498 N HA 0.140 4.882 4.740 0.004 0.000 0.217 498 N C 1.153 176.692 175.510 0.048 0.000 1.124 498 N CA 0.251 53.359 53.050 0.097 0.000 0.843 498 N CB 0.579 39.131 38.487 0.109 0.000 1.024 498 N HN 0.224 nan 8.380 nan 0.000 0.501 499 V N 1.049 120.971 119.914 0.013 0.000 2.255 499 V HA -0.272 3.851 4.120 0.004 0.000 0.247 499 V C 2.619 178.693 176.094 -0.032 0.000 1.051 499 V CA 1.813 64.096 62.300 -0.027 0.000 1.018 499 V CB -0.406 31.413 31.823 -0.006 0.000 0.641 499 V HN 0.374 nan 8.190 nan 0.000 0.445 500 Q N -0.843 118.952 119.800 -0.007 0.000 2.050 500 Q HA -0.253 4.089 4.340 0.004 0.000 0.202 500 Q C 2.198 178.069 176.000 -0.215 0.000 0.980 500 Q CA 2.307 58.060 55.803 -0.083 0.000 0.840 500 Q CB -0.247 28.479 28.738 -0.020 0.000 0.898 500 Q HN 0.620 nan 8.270 nan 0.000 0.424 501 F N 0.940 120.701 119.950 -0.315 0.000 2.134 501 F HA -0.177 4.353 4.527 0.004 0.000 0.299 501 F C 2.111 177.766 175.800 -0.242 0.000 1.097 501 F CA 1.908 59.678 58.000 -0.383 0.000 1.264 501 F CB -0.438 38.429 39.000 -0.221 0.000 1.001 501 F HN 0.036 nan 8.300 nan 0.000 0.479 502 T N 0.036 114.502 114.554 -0.148 0.000 2.720 502 T HA -0.225 4.128 4.350 0.004 0.000 0.268 502 T C 1.741 176.345 174.700 -0.160 0.000 1.037 502 T CA 1.847 63.836 62.100 -0.185 0.000 1.144 502 T CB -0.372 68.393 68.868 -0.172 0.000 0.864 502 T HN 0.397 nan 8.240 nan 0.000 0.444 503 E N 0.366 120.476 120.200 -0.150 0.000 2.110 503 E HA -0.075 4.277 4.350 0.004 0.000 0.193 503 E C 2.160 178.655 176.600 -0.174 0.000 0.988 503 E CA 0.862 57.195 56.400 -0.111 0.000 0.804 503 E CB -0.265 29.376 29.700 -0.098 0.000 0.745 503 E HN 0.493 nan 8.360 nan 0.000 0.458 504 I N 0.517 120.903 120.570 -0.308 0.000 2.179 504 I HA -0.332 3.840 4.170 0.004 0.000 0.242 504 I C 2.451 178.381 176.117 -0.312 0.000 1.088 504 I CA 0.749 61.858 61.300 -0.319 0.000 1.357 504 I CB -0.290 37.455 38.000 -0.424 0.000 1.051 504 I HN 0.264 nan 8.210 nan 0.000 0.409 505 C N 0.781 119.803 119.300 -0.463 0.000 2.413 505 C HA -0.163 4.300 4.460 0.004 0.000 0.276 505 C C 2.729 177.701 174.990 -0.031 0.000 1.248 505 C CA 0.618 59.431 59.018 -0.342 0.000 1.742 505 C CB -0.911 26.520 27.740 -0.514 0.000 2.017 505 C HN 0.435 nan 8.230 nan 0.000 0.481 506 I N 0.282 120.888 120.570 0.060 0.000 2.226 506 I HA -0.276 3.896 4.170 0.004 0.000 0.245 506 I C 2.824 178.940 176.117 -0.002 0.000 1.100 506 I CA 1.599 62.963 61.300 0.107 0.000 1.374 506 I CB -0.632 37.431 38.000 0.104 0.000 1.057 506 I HN 0.462 nan 8.210 nan 0.000 0.413 507 Q N 0.423 120.186 119.800 -0.062 0.000 2.124 507 Q HA -0.235 4.107 4.340 0.004 0.000 0.202 507 Q C 1.893 177.828 176.000 -0.108 0.000 0.977 507 Q CA 1.211 56.956 55.803 -0.095 0.000 0.850 507 Q CB 0.123 28.782 28.738 -0.131 0.000 0.901 507 Q HN 0.453 nan 8.270 nan 0.000 0.429 508 Q N -1.219 118.513 119.800 -0.113 0.000 2.482 508 Q HA 0.040 4.382 4.340 0.004 0.000 0.209 508 Q C 0.974 176.923 176.000 -0.084 0.000 0.961 508 Q CA 0.995 56.727 55.803 -0.118 0.000 0.945 508 Q CB 0.727 29.373 28.738 -0.153 0.000 1.012 508 Q HN 0.605 nan 8.270 nan 0.000 0.515 509 G N -0.357 108.419 108.800 -0.039 0.000 2.184 509 G HA2 -0.213 3.749 3.960 0.004 0.000 0.206 509 G HA3 -0.213 3.749 3.960 0.004 0.000 0.206 509 G C -0.477 174.452 174.900 0.049 0.000 0.995 509 G CA -0.242 44.846 45.100 -0.020 0.000 0.651 509 G HN 0.304 nan 8.290 nan 0.000 0.511 510 W N 3.647 124.876 121.300 -0.119 0.000 2.322 510 W HA 0.575 5.238 4.660 0.004 0.000 0.328 510 W C 0.181 176.670 176.519 -0.049 0.000 1.395 510 W CA -0.609 56.682 57.345 -0.089 0.000 1.267 510 W CB 0.671 30.076 29.460 -0.092 0.000 1.259 510 W HN -0.054 nan 8.180 nan 0.000 0.560 511 K N 6.591 126.717 120.400 -0.455 0.000 2.273 511 K HA 0.391 4.714 4.320 0.004 0.000 0.287 511 K C -0.087 175.905 176.600 -1.013 0.000 1.089 511 K CA -0.228 55.740 56.287 -0.531 0.000 0.909 511 K CB 0.288 32.603 32.500 -0.309 0.000 1.123 511 K HN 0.484 nan 8.250 nan 0.000 0.473 512 A N 5.013 127.288 122.820 -0.910 0.000 2.362 512 A HA 0.345 4.668 4.320 0.004 0.000 0.276 512 A C -1.336 175.922 177.584 -0.544 0.000 1.153 512 A CA -1.087 50.321 52.037 -1.049 0.000 0.813 512 A CB 0.263 19.049 19.000 -0.357 0.000 1.081 512 A HN 0.364 nan 8.150 nan 0.000 0.507 513 P HA -0.066 nan 4.420 nan 0.000 0.223 513 P C -0.063 177.096 177.300 -0.234 0.000 1.151 513 P CA 0.360 63.338 63.100 -0.203 0.000 0.787 513 P CB 0.036 31.710 31.700 -0.043 0.000 0.788 514 R N -1.443 118.831 120.500 -0.377 0.000 3.261 514 R HA -0.093 4.249 4.340 0.004 0.000 0.257 514 R C 0.593 176.685 176.300 -0.347 0.000 1.014 514 R CA 0.295 55.902 56.100 -0.821 0.000 0.681 514 R CB -2.519 27.340 30.300 -0.736 0.000 1.155 514 R HN 0.361 nan 8.270 nan 0.000 0.424 515 G N -0.606 108.164 108.800 -0.050 0.000 2.932 515 G HA2 0.441 4.403 3.960 0.004 0.000 0.283 515 G HA3 0.441 4.403 3.960 0.004 0.000 0.283 515 G C 0.184 175.161 174.900 0.129 0.000 1.336 515 G CA -0.615 44.509 45.100 0.041 0.000 1.056 515 G HN 0.195 nan 8.290 nan 0.000 0.522 516 R N -1.535 118.977 120.500 0.021 0.000 2.240 516 R HA 0.200 4.542 4.340 0.004 0.000 0.203 516 R C -0.143 175.834 176.300 -0.538 0.000 1.011 516 R CA 0.761 56.740 56.100 -0.201 0.000 1.007 516 R CB -0.100 30.021 30.300 -0.299 0.000 0.911 516 R HN 0.335 nan 8.270 nan 0.000 0.468 517 F N 0.992 120.964 119.950 0.036 0.000 2.566 517 F HA 0.277 4.806 4.527 0.004 0.000 0.347 517 F C -1.094 174.769 175.800 0.104 0.000 1.515 517 F CA -1.160 56.652 58.000 -0.313 0.000 1.103 517 F CB 0.919 39.537 39.000 -0.636 0.000 1.385 517 F HN -0.190 nan 8.300 nan 0.000 0.560 518 D N 1.710 122.389 120.400 0.464 0.000 2.295 518 D HA 0.197 4.839 4.640 0.004 0.000 0.248 518 D C 0.201 176.857 176.300 0.595 0.000 1.154 518 D CA 0.020 54.341 54.000 0.536 0.000 0.857 518 D CB 2.240 43.400 40.800 0.601 0.000 1.117 518 D HN -0.038 nan 8.370 nan 0.000 0.468 519 V N 3.631 123.831 119.914 0.476 0.000 2.529 519 V HA -0.027 4.096 4.120 0.004 0.000 0.292 519 V C 1.025 177.193 176.094 0.124 0.000 1.028 519 V CA -0.232 62.197 62.300 0.216 0.000 1.074 519 V CB 0.158 32.051 31.823 0.117 0.000 0.958 519 V HN 0.358 nan 8.190 nan 0.000 0.481 520 L N 8.435 129.613 121.223 -0.074 0.000 2.467 520 L HA 0.285 4.627 4.340 0.004 0.000 0.270 520 L C -1.644 175.031 176.870 -0.324 0.000 1.205 520 L CA -1.246 53.392 54.840 -0.337 0.000 0.828 520 L CB 0.624 42.582 42.059 -0.169 0.000 1.101 520 L HN 0.499 nan 8.230 nan 0.000 0.479 521 P HA 0.161 nan 4.420 nan 0.000 0.276 521 P C -0.880 176.347 177.300 -0.122 0.000 1.244 521 P CA -0.495 62.409 63.100 -0.327 0.000 0.801 521 P CB 0.810 32.189 31.700 -0.535 0.000 1.006 522 L N 1.369 122.601 121.223 0.016 0.000 2.380 522 L HA 0.214 4.556 4.340 0.004 0.000 0.273 522 L C 0.494 177.425 176.870 0.102 0.000 1.138 522 L CA -0.579 54.331 54.840 0.116 0.000 0.832 522 L CB 0.193 42.379 42.059 0.212 0.000 1.124 522 L HN 0.252 nan 8.230 nan 0.000 0.454 523 L N 5.347 126.665 121.223 0.158 0.000 2.318 523 L HA 0.510 4.853 4.340 0.004 0.000 0.277 523 L C -0.789 176.060 176.870 -0.034 0.000 1.008 523 L CA -0.020 54.823 54.840 0.005 0.000 0.846 523 L CB 1.052 43.140 42.059 0.048 0.000 1.220 523 L HN 0.364 nan 8.230 nan 0.000 0.423 524 L N 4.446 125.625 121.223 -0.073 0.000 2.341 524 L HA 0.576 4.918 4.340 0.004 0.000 0.278 524 L C -0.394 176.372 176.870 -0.173 0.000 1.005 524 L CA -0.549 54.265 54.840 -0.044 0.000 0.818 524 L CB 1.949 44.046 42.059 0.062 0.000 1.259 524 L HN 0.569 nan 8.230 nan 0.000 0.418 525 Q N 2.943 122.649 119.800 -0.158 0.000 2.333 525 Q HA 0.738 5.080 4.340 0.004 0.000 0.265 525 Q C -1.343 174.498 176.000 -0.265 0.000 0.989 525 Q CA -0.589 55.094 55.803 -0.200 0.000 0.842 525 Q CB 2.082 30.807 28.738 -0.023 0.000 1.262 525 Q HN 0.769 nan 8.270 nan 0.000 0.451 526 A N 4.281 126.870 122.820 -0.387 0.000 2.318 526 A HA 0.386 4.709 4.320 0.004 0.000 0.324 526 A C 0.106 177.166 177.584 -0.874 0.000 1.170 526 A CA -0.374 51.145 52.037 -0.863 0.000 0.810 526 A CB 0.684 19.430 19.000 -0.422 0.000 1.198 526 A HN 1.138 nan 8.150 nan 0.000 0.484 527 N N 1.054 118.894 118.700 -1.433 0.000 2.747 527 N HA -0.245 4.498 4.740 0.004 0.000 0.249 527 N C 1.011 176.410 175.510 -0.185 0.000 1.107 527 N CA 1.283 54.028 53.050 -0.508 0.000 0.707 527 N CB -0.691 37.670 38.487 -0.210 0.000 1.054 527 N HN 2.232 nan 8.380 nan 0.000 0.555 528 G N -1.149 107.520 108.800 -0.218 0.000 2.189 528 G HA2 -0.341 3.622 3.960 0.004 0.000 0.267 528 G HA3 -0.341 3.622 3.960 0.004 0.000 0.267 528 G C 0.210 175.081 174.900 -0.047 0.000 0.975 528 G CA 0.597 45.626 45.100 -0.120 0.000 0.644 528 G HN 0.586 nan 8.290 nan 0.000 0.537 529 N N 1.401 120.045 118.700 -0.094 0.000 2.371 529 N HA 0.248 4.991 4.740 0.004 0.000 0.243 529 N C 0.046 175.507 175.510 -0.082 0.000 1.287 529 N CA -0.088 52.929 53.050 -0.054 0.000 0.911 529 N CB 0.274 38.718 38.487 -0.072 0.000 1.142 529 N HN 0.212 nan 8.380 nan 0.000 0.451 530 D N 1.265 121.625 120.400 -0.068 0.000 2.472 530 D HA 0.087 4.730 4.640 0.004 0.000 0.237 530 D C -1.844 174.219 176.300 -0.397 0.000 1.141 530 D CA -0.370 53.467 54.000 -0.272 0.000 0.875 530 D CB 0.052 40.865 40.800 0.022 0.000 1.192 530 D HN 0.287 nan 8.370 nan 0.000 0.450 531 P HA 0.174 nan 4.420 nan 0.000 0.274 531 P C -0.678 176.357 177.300 -0.442 0.000 1.231 531 P CA -0.272 62.399 63.100 -0.714 0.000 0.790 531 P CB 1.113 31.917 31.700 -1.494 0.000 0.951 532 E N 0.637 120.631 120.200 -0.343 0.000 2.256 532 E HA 0.463 4.815 4.350 0.004 0.000 0.267 532 E C -0.599 175.655 176.600 -0.577 0.000 0.892 532 E CA -0.954 55.200 56.400 -0.411 0.000 0.775 532 E CB 1.738 31.211 29.700 -0.378 0.000 1.207 532 E HN 0.349 nan 8.360 nan 0.000 0.420 533 L N 2.863 123.656 121.223 -0.717 0.000 2.326 533 L HA 0.475 4.818 4.340 0.004 0.000 0.278 533 L C -0.997 175.236 176.870 -1.060 0.000 1.092 533 L CA -0.197 54.268 54.840 -0.625 0.000 0.810 533 L CB 0.318 42.145 42.059 -0.386 0.000 1.153 533 L HN 0.470 nan 8.230 nan 0.000 0.439 534 F N 0.976 120.717 119.950 -0.348 0.000 2.596 534 F HA 0.310 4.840 4.527 0.004 0.000 0.311 534 F C -0.146 175.456 175.800 -0.330 0.000 1.116 534 F CA -0.654 57.005 58.000 -0.569 0.000 0.957 534 F CB 1.757 40.053 39.000 -1.173 0.000 1.250 534 F HN 0.341 nan 8.300 nan 0.000 0.444 535 Q N 3.749 123.516 119.800 -0.054 0.000 2.274 535 Q HA 0.512 4.854 4.340 0.004 0.000 0.256 535 Q C -0.613 175.551 176.000 0.274 0.000 0.927 535 Q CA -0.553 55.315 55.803 0.110 0.000 0.939 535 Q CB 1.114 29.941 28.738 0.148 0.000 1.201 535 Q HN 0.704 nan 8.270 nan 0.000 0.426 536 I N 6.521 127.264 120.570 0.289 0.000 2.683 536 I HA 0.049 4.221 4.170 0.004 0.000 0.286 536 I C -1.909 174.340 176.117 0.220 0.000 1.175 536 I CA -1.758 59.723 61.300 0.301 0.000 1.429 536 I CB 0.454 38.540 38.000 0.143 0.000 1.371 536 I HN 0.491 nan 8.210 nan 0.000 0.569 537 P HA 0.019 nan 4.420 nan 0.000 0.260 537 P C -1.993 175.371 177.300 0.107 0.000 1.185 537 P CA -0.844 62.344 63.100 0.146 0.000 0.763 537 P CB 0.038 31.801 31.700 0.105 0.000 0.776 538 P HA -0.232 nan 4.420 nan 0.000 0.217 538 P C 1.322 178.667 177.300 0.074 0.000 1.151 538 P CA 1.481 64.639 63.100 0.097 0.000 0.849 538 P CB -0.217 31.543 31.700 0.100 0.000 0.787 539 E N -0.621 119.617 120.200 0.064 0.000 2.409 539 E HA -0.121 4.232 4.350 0.004 0.000 0.198 539 E C 1.295 177.919 176.600 0.039 0.000 1.024 539 E CA 0.885 57.313 56.400 0.047 0.000 0.861 539 E CB -0.799 28.925 29.700 0.040 0.000 0.788 539 E HN 0.217 nan 8.360 nan 0.000 0.521 540 L N 0.930 122.178 121.223 0.042 0.000 2.567 540 L HA 0.103 4.446 4.340 0.004 0.000 0.225 540 L C 0.498 177.390 176.870 0.037 0.000 1.119 540 L CA 0.319 55.178 54.840 0.032 0.000 0.871 540 L CB 0.597 42.667 42.059 0.019 0.000 1.036 540 L HN -0.106 nan 8.230 nan 0.000 0.459 541 V N 1.559 121.500 119.914 0.045 0.000 2.288 541 V HA 0.215 4.337 4.120 0.004 0.000 0.266 541 V C -0.075 176.055 176.094 0.060 0.000 1.048 541 V CA -0.770 61.557 62.300 0.046 0.000 0.842 541 V CB 1.161 33.011 31.823 0.045 0.000 1.064 541 V HN -0.020 nan 8.190 nan 0.000 0.472 542 L N 5.703 126.965 121.223 0.064 0.000 2.319 542 L HA 0.491 4.833 4.340 0.004 0.000 0.280 542 L C 0.117 177.027 176.870 0.066 0.000 1.099 542 L CA 0.691 55.560 54.840 0.048 0.000 0.828 542 L CB 0.557 42.636 42.059 0.034 0.000 1.150 542 L HN 0.652 nan 8.230 nan 0.000 0.442 543 E N 3.266 123.485 120.200 0.032 0.000 2.312 543 E HA 0.609 4.961 4.350 0.004 0.000 0.267 543 E C -1.481 175.071 176.600 -0.079 0.000 0.894 543 E CA -1.002 55.417 56.400 0.032 0.000 0.773 543 E CB 2.526 32.280 29.700 0.091 0.000 1.241 543 E HN 0.373 nan 8.360 nan 0.000 0.432 544 V N 3.163 123.002 119.914 -0.125 0.000 2.376 544 V HA 0.302 4.425 4.120 0.004 0.000 0.287 544 V C -2.368 173.697 176.094 -0.048 0.000 1.015 544 V CA -2.028 60.148 62.300 -0.206 0.000 0.834 544 V CB 1.282 32.743 31.823 -0.603 0.000 1.001 544 V HN 0.540 nan 8.190 nan 0.000 0.428 545 P HA 0.234 nan 4.420 nan 0.000 0.271 545 P C -0.691 176.658 177.300 0.081 0.000 1.216 545 P CA -0.092 63.016 63.100 0.013 0.000 0.771 545 P CB 0.698 32.404 31.700 0.010 0.000 0.864 546 I N 4.646 125.310 120.570 0.156 0.000 2.325 546 I HA 0.315 4.488 4.170 0.004 0.000 0.291 546 I C 1.175 177.485 176.117 0.322 0.000 1.019 546 I CA -0.297 61.162 61.300 0.264 0.000 1.302 546 I CB 0.261 38.506 38.000 0.408 0.000 1.401 546 I HN 0.448 nan 8.210 nan 0.000 0.485 547 R N 5.471 126.117 120.500 0.245 0.000 2.888 547 R HA 0.533 4.875 4.340 0.004 0.000 0.264 547 R C -1.210 175.142 176.300 0.087 0.000 1.045 547 R CA -0.683 55.569 56.100 0.252 0.000 0.962 547 R CB 2.152 32.578 30.300 0.210 0.000 1.210 547 R HN 0.607 nan 8.270 nan 0.000 0.479 548 H N 1.427 120.407 119.070 -0.150 0.000 2.524 548 H HA 0.312 4.870 4.556 0.004 0.000 0.353 548 H C -1.818 173.223 175.328 -0.479 0.000 1.136 548 H CA -2.070 53.715 56.048 -0.437 0.000 1.193 548 H CB 2.597 31.992 29.762 -0.612 0.000 1.558 548 H HN 0.317 nan 8.280 nan 0.000 0.515 549 P HA -0.083 nan 4.420 nan 0.000 0.218 549 P C 0.796 177.766 177.300 -0.550 0.000 1.149 549 P CA 1.202 63.599 63.100 -1.172 0.000 0.817 549 P CB 0.765 31.594 31.700 -1.452 0.000 0.785 550 K N -1.998 118.140 120.400 -0.436 0.000 2.329 550 K HA 0.129 4.452 4.320 0.004 0.000 0.198 550 K C 0.215 176.726 176.600 -0.148 0.000 1.085 550 K CA 0.172 56.278 56.287 -0.301 0.000 0.961 550 K CB 0.264 32.477 32.500 -0.479 0.000 0.971 550 K HN 0.031 nan 8.250 nan 0.000 0.502 551 F N 1.680 121.625 119.950 -0.009 0.000 2.371 551 F HA 0.105 4.634 4.527 0.004 0.000 0.363 551 F C 1.036 176.577 175.800 -0.431 0.000 1.122 551 F CA -1.382 56.330 58.000 -0.479 0.000 1.129 551 F CB 0.979 39.266 39.000 -1.189 0.000 1.173 551 F HN -0.033 nan 8.300 nan 0.000 0.489 552 D N 3.562 123.930 120.400 -0.053 0.000 2.317 552 D HA -0.133 4.510 4.640 0.004 0.000 0.211 552 D C 1.928 178.279 176.300 0.085 0.000 0.966 552 D CA 0.828 54.848 54.000 0.034 0.000 0.876 552 D CB 0.032 40.889 40.800 0.094 0.000 0.927 552 D HN 0.627 nan 8.370 nan 0.000 0.519 553 W N -0.670 120.736 121.300 0.177 0.000 2.800 553 W HA -0.008 4.655 4.660 0.004 0.000 0.249 553 W C 1.161 177.754 176.519 0.125 0.000 1.294 553 W CA -0.440 56.967 57.345 0.104 0.000 1.402 553 W CB -1.210 28.264 29.460 0.024 0.000 1.126 553 W HN -0.091 nan 8.180 nan 0.000 0.652 554 F N 3.916 123.727 119.950 -0.231 0.000 2.161 554 F HA -0.231 4.299 4.527 0.004 0.000 0.300 554 F C 2.693 178.543 175.800 0.084 0.000 1.089 554 F CA 2.994 60.924 58.000 -0.116 0.000 1.282 554 F CB -0.248 38.584 39.000 -0.280 0.000 1.010 554 F HN -0.128 nan 8.300 nan 0.000 0.485 555 K N -0.637 119.934 120.400 0.285 0.000 2.209 555 K HA -0.179 4.144 4.320 0.004 0.000 0.204 555 K C 1.067 177.746 176.600 0.131 0.000 1.048 555 K CA 1.907 58.320 56.287 0.209 0.000 0.940 555 K CB -0.595 32.004 32.500 0.166 0.000 0.729 555 K HN 0.239 nan 8.250 nan 0.000 0.451 556 D N 1.179 121.661 120.400 0.136 0.000 2.349 556 D HA 0.025 4.667 4.640 0.004 0.000 0.224 556 D C 1.729 178.064 176.300 0.060 0.000 1.029 556 D CA 0.334 54.394 54.000 0.101 0.000 0.879 556 D CB 0.122 40.992 40.800 0.116 0.000 0.906 556 D HN 0.252 nan 8.370 nan 0.000 0.528 557 L N 0.254 121.486 121.223 0.014 0.000 2.265 557 L HA -0.067 4.275 4.340 0.004 0.000 0.215 557 L C 1.714 178.582 176.870 -0.002 0.000 1.117 557 L CA 0.953 55.757 54.840 -0.060 0.000 0.782 557 L CB -0.489 41.415 42.059 -0.259 0.000 0.914 557 L HN 0.135 nan 8.230 nan 0.000 0.441 558 G N 0.167 108.988 108.800 0.035 0.000 2.147 558 G HA2 -0.277 3.685 3.960 0.004 0.000 0.244 558 G HA3 -0.277 3.685 3.960 0.004 0.000 0.244 558 G C 0.159 175.102 174.900 0.070 0.000 1.005 558 G CA -0.109 45.038 45.100 0.079 0.000 0.713 558 G HN 0.241 nan 8.290 nan 0.000 0.515 559 L N -0.150 121.069 121.223 -0.007 0.000 2.395 559 L HA 0.655 4.997 4.340 0.004 0.000 0.269 559 L C 0.783 177.543 176.870 -0.183 0.000 1.133 559 L CA -0.122 54.648 54.840 -0.116 0.000 0.812 559 L CB 1.098 43.047 42.059 -0.183 0.000 1.125 559 L HN 0.494 nan 8.230 nan 0.000 0.452 560 K N 1.295 121.408 120.400 -0.479 0.000 2.522 560 K HA 0.563 4.886 4.320 0.004 0.000 0.275 560 K C -1.773 174.866 176.600 0.065 0.000 1.006 560 K CA -1.080 55.080 56.287 -0.211 0.000 0.890 560 K CB 2.371 34.682 32.500 -0.315 0.000 1.475 560 K HN 0.550 nan 8.250 nan 0.000 0.441 561 W N 1.520 122.825 121.300 0.008 0.000 3.075 561 W HA 0.357 5.019 4.660 0.004 0.000 0.334 561 W C -1.319 175.300 176.519 0.166 0.000 1.243 561 W CA -0.874 56.543 57.345 0.120 0.000 1.170 561 W CB 1.760 31.187 29.460 -0.054 0.000 1.452 561 W HN 0.708 nan 8.180 nan 0.000 0.572 562 Y N 0.245 120.497 120.300 -0.081 0.000 2.307 562 Y HA 0.568 5.121 4.550 0.004 0.000 0.324 562 Y C 0.983 177.114 175.900 0.384 0.000 1.238 562 Y CA -0.064 58.056 58.100 0.035 0.000 1.280 562 Y CB 0.338 38.678 38.460 -0.200 0.000 1.248 562 Y HN 0.433 nan 8.280 nan 0.000 0.508 563 G N 1.451 110.501 108.800 0.416 0.000 2.551 563 G HA2 -0.020 3.943 3.960 0.004 0.000 0.216 563 G HA3 -0.020 3.943 3.960 0.004 0.000 0.216 563 G C -0.255 175.003 174.900 0.596 0.000 1.137 563 G CA 0.069 45.470 45.100 0.502 0.000 0.798 563 G HN 0.545 nan 8.290 nan 0.000 0.536 564 L N 2.563 124.091 121.223 0.509 0.000 2.283 564 L HA 0.478 4.820 4.340 0.004 0.000 0.281 564 L C -2.345 174.682 176.870 0.262 0.000 1.033 564 L CA -2.599 52.430 54.840 0.316 0.000 0.848 564 L CB 1.678 43.855 42.059 0.197 0.000 1.226 564 L HN -0.177 nan 8.230 nan 0.000 0.429 565 P HA 0.370 nan 4.420 nan 0.000 0.287 565 P C -1.394 175.808 177.300 -0.164 0.000 1.294 565 P CA -0.338 62.630 63.100 -0.220 0.000 0.776 565 P CB 1.500 32.641 31.700 -0.931 0.000 0.889 566 A N 4.209 126.929 122.820 -0.166 0.000 2.569 566 A HA 0.395 4.717 4.320 0.004 0.000 0.282 566 A C -0.497 176.839 177.584 -0.412 0.000 1.165 566 A CA -0.632 51.240 52.037 -0.274 0.000 0.747 566 A CB 0.790 19.653 19.000 -0.227 0.000 1.215 566 A HN 0.294 nan 8.150 nan 0.000 0.431 567 V N 2.943 122.429 119.914 -0.714 0.000 2.508 567 V HA 0.267 4.390 4.120 0.004 0.000 0.281 567 V C 1.229 176.885 176.094 -0.731 0.000 1.041 567 V CA 1.184 63.015 62.300 -0.781 0.000 1.016 567 V CB 1.145 32.322 31.823 -1.077 0.000 0.984 567 V HN 1.102 nan 8.190 nan 0.000 0.478 568 S N 1.956 117.421 115.700 -0.392 0.000 2.701 568 S HA 0.070 4.542 4.470 0.004 0.000 0.242 568 S C 0.791 175.308 174.600 -0.139 0.000 1.025 568 S CA -0.080 57.976 58.200 -0.240 0.000 1.016 568 S CB -0.097 62.999 63.200 -0.175 0.000 0.977 568 S HN 0.810 nan 8.310 nan 0.000 0.546 569 N N 0.964 119.567 118.700 -0.161 0.000 2.187 569 N HA 0.297 5.039 4.740 0.004 0.000 0.212 569 N C 0.014 175.439 175.510 -0.142 0.000 1.152 569 N CA -0.305 52.653 53.050 -0.154 0.000 0.872 569 N CB -0.224 38.140 38.487 -0.205 0.000 1.025 569 N HN 0.369 nan 8.380 nan 0.000 0.514 570 M N 0.512 120.094 119.600 -0.031 0.000 2.368 570 M HA 0.350 4.832 4.480 0.004 0.000 0.311 570 M C -0.503 175.896 176.300 0.165 0.000 1.168 570 M CA -0.869 54.482 55.300 0.085 0.000 1.044 570 M CB 1.965 34.709 32.600 0.240 0.000 1.506 570 M HN 0.033 nan 8.290 nan 0.000 0.475 571 L N 2.421 123.750 121.223 0.176 0.000 2.307 571 L HA 0.527 4.869 4.340 0.004 0.000 0.284 571 L C -1.413 175.585 176.870 0.214 0.000 1.023 571 L CA -0.915 54.023 54.840 0.164 0.000 0.810 571 L CB 1.269 43.367 42.059 0.064 0.000 1.231 571 L HN 0.566 nan 8.230 nan 0.000 0.423 572 L N 5.030 126.376 121.223 0.204 0.000 2.265 572 L HA 0.443 4.785 4.340 0.004 0.000 0.289 572 L C -0.416 176.480 176.870 0.043 0.000 1.033 572 L CA 0.186 55.034 54.840 0.013 0.000 0.814 572 L CB 1.299 43.362 42.059 0.006 0.000 1.203 572 L HN 0.713 nan 8.230 nan 0.000 0.423 573 E N 5.884 126.038 120.200 -0.076 0.000 2.134 573 E HA 0.502 4.854 4.350 0.004 0.000 0.278 573 E C -1.408 175.122 176.600 -0.115 0.000 0.959 573 E CA -0.473 55.893 56.400 -0.056 0.000 0.783 573 E CB 0.880 30.546 29.700 -0.057 0.000 1.095 573 E HN 0.733 nan 8.360 nan 0.000 0.399 574 I N 3.797 124.299 120.570 -0.114 0.000 2.468 574 I HA 0.320 4.492 4.170 0.004 0.000 0.285 574 I C 0.641 176.499 176.117 -0.431 0.000 1.039 574 I CA -0.654 60.439 61.300 -0.344 0.000 1.074 574 I CB 1.990 39.765 38.000 -0.375 0.000 1.228 574 I HN 0.880 nan 8.210 nan 0.000 0.436 575 G N 4.160 112.681 108.800 -0.465 0.000 2.283 575 G HA2 -0.128 3.835 3.960 0.004 0.000 0.280 575 G HA3 -0.128 3.835 3.960 0.004 0.000 0.280 575 G C 1.024 175.945 174.900 0.035 0.000 1.029 575 G CA 0.642 45.654 45.100 -0.148 0.000 0.840 575 G HN 1.571 nan 8.290 nan 0.000 0.505 576 G N -2.014 106.773 108.800 -0.021 0.000 2.212 576 G HA2 -0.257 3.706 3.960 0.004 0.000 0.266 576 G HA3 -0.257 3.706 3.960 0.004 0.000 0.266 576 G C 0.523 175.381 174.900 -0.070 0.000 0.978 576 G CA 0.705 45.803 45.100 -0.003 0.000 0.632 576 G HN 1.368 nan 8.290 nan 0.000 0.537 577 L N 0.509 121.634 121.223 -0.162 0.000 2.375 577 L HA 0.566 4.909 4.340 0.004 0.000 0.271 577 L C 0.334 176.999 176.870 -0.341 0.000 1.107 577 L CA -0.493 54.150 54.840 -0.330 0.000 0.806 577 L CB 1.036 42.791 42.059 -0.507 0.000 1.146 577 L HN 0.148 nan 8.230 nan 0.000 0.447 578 E N 2.649 122.580 120.200 -0.448 0.000 2.145 578 E HA 0.314 4.666 4.350 0.004 0.000 0.262 578 E C -1.453 174.887 176.600 -0.433 0.000 0.883 578 E CA -0.346 55.876 56.400 -0.296 0.000 0.748 578 E CB 1.350 30.952 29.700 -0.163 0.000 1.140 578 E HN 0.287 nan 8.360 nan 0.000 0.417 579 F N 2.053 121.975 119.950 -0.046 0.000 2.334 579 F HA 0.072 4.602 4.527 0.004 0.000 0.365 579 F C 1.605 177.436 175.800 0.052 0.000 1.124 579 F CA -0.412 57.585 58.000 -0.005 0.000 1.166 579 F CB 0.920 39.902 39.000 -0.030 0.000 1.355 579 F HN 0.402 nan 8.300 nan 0.000 0.532 580 S N 1.238 117.034 115.700 0.160 0.000 2.515 580 S HA 0.260 4.732 4.470 0.004 0.000 0.231 580 S C 0.781 175.486 174.600 0.176 0.000 0.987 580 S CA 0.225 58.502 58.200 0.129 0.000 0.936 580 S CB 0.071 63.318 63.200 0.078 0.000 0.766 580 S HN 0.481 nan 8.310 nan 0.000 0.528 581 A N 0.965 123.950 122.820 0.275 0.000 2.410 581 A HA 0.598 4.921 4.320 0.004 0.000 0.289 581 A C -0.156 177.673 177.584 0.408 0.000 1.200 581 A CA -0.646 51.587 52.037 0.327 0.000 0.751 581 A CB 0.373 19.581 19.000 0.347 0.000 1.161 581 A HN 1.007 nan 8.150 nan 0.000 0.459 582 C N 0.798 120.285 119.300 0.312 0.000 3.235 582 C HA 0.465 4.928 4.460 0.004 0.000 0.198 582 C C -2.858 172.276 174.990 0.240 0.000 1.527 582 C CA -1.762 57.416 59.018 0.266 0.000 1.167 582 C CB -0.282 27.645 27.740 0.313 0.000 1.938 582 C HN 0.560 nan 8.230 nan 0.000 0.593 583 P HA 0.273 nan 4.420 nan 0.000 0.264 583 P C -0.552 176.779 177.300 0.051 0.000 1.193 583 P CA 1.030 64.105 63.100 -0.041 0.000 0.763 583 P CB 0.352 31.996 31.700 -0.094 0.000 0.810 584 F N 0.084 119.976 119.950 -0.097 0.000 2.603 584 F HA 0.790 5.319 4.527 0.004 0.000 0.317 584 F C -0.660 175.064 175.800 -0.127 0.000 1.066 584 F CA -1.245 56.708 58.000 -0.079 0.000 0.941 584 F CB 1.630 40.456 39.000 -0.291 0.000 1.291 584 F HN 0.379 nan 8.300 nan 0.000 0.472 585 S N 0.191 115.994 115.700 0.172 0.000 2.556 585 S HA 0.931 5.403 4.470 0.004 0.000 0.271 585 S C -0.705 173.869 174.600 -0.044 0.000 1.135 585 S CA -0.187 58.039 58.200 0.044 0.000 0.858 585 S CB 1.451 64.759 63.200 0.180 0.000 1.114 585 S HN 1.437 nan 8.310 nan 0.000 0.468 586 G N 0.117 108.841 108.800 -0.126 0.000 3.359 586 G HA2 0.749 4.711 3.960 0.004 0.000 0.187 586 G HA3 0.749 4.711 3.960 0.004 0.000 0.187 586 G C -1.406 173.505 174.900 0.018 0.000 1.294 586 G CA -0.379 44.576 45.100 -0.243 0.000 0.769 586 G HN 1.069 nan 8.290 nan 0.000 0.733 587 W N -1.708 119.599 121.300 0.013 0.000 3.062 587 W HA 0.790 5.453 4.660 0.004 0.000 0.336 587 W C -1.490 175.026 176.519 -0.006 0.000 1.224 587 W CA -2.084 55.281 57.345 0.032 0.000 1.159 587 W CB 0.513 30.039 29.460 0.110 0.000 1.454 587 W HN 0.421 nan 8.180 nan 0.000 0.569 588 Y N 2.456 122.949 120.300 0.322 0.000 2.346 588 Y HA 0.232 4.784 4.550 0.004 0.000 0.330 588 Y C 0.995 176.964 175.900 0.116 0.000 1.178 588 Y CA -0.535 57.631 58.100 0.110 0.000 1.331 588 Y CB 1.164 39.583 38.460 -0.070 0.000 1.253 588 Y HN 0.365 nan 8.280 nan 0.000 0.529 589 M N 2.705 122.455 119.600 0.251 0.000 2.188 589 M HA 0.273 4.755 4.480 0.004 0.000 0.357 589 M C 1.166 177.472 176.300 0.009 0.000 1.204 589 M CA 0.130 55.511 55.300 0.135 0.000 1.095 589 M CB 1.088 33.745 32.600 0.095 0.000 1.604 589 M HN 0.910 nan 8.290 nan 0.000 0.464 590 G N 1.370 110.134 108.800 -0.060 0.000 2.442 590 G HA2 -0.258 3.705 3.960 0.004 0.000 0.219 590 G HA3 -0.258 3.705 3.960 0.004 0.000 0.219 590 G C 1.188 175.935 174.900 -0.255 0.000 1.141 590 G CA 1.519 46.492 45.100 -0.211 0.000 0.763 590 G HN 0.883 nan 8.290 nan 0.000 0.554 591 T N -0.782 113.662 114.554 -0.182 0.000 2.881 591 T HA -0.103 4.250 4.350 0.004 0.000 0.270 591 T C 1.975 176.518 174.700 -0.263 0.000 1.068 591 T CA 1.684 63.635 62.100 -0.248 0.000 1.131 591 T CB -0.185 68.501 68.868 -0.303 0.000 0.871 591 T HN 0.523 nan 8.240 nan 0.000 0.479 592 E N 1.114 121.180 120.200 -0.222 0.000 2.085 592 E HA -0.112 4.240 4.350 0.004 0.000 0.194 592 E C 1.987 178.319 176.600 -0.445 0.000 0.994 592 E CA 1.369 57.643 56.400 -0.210 0.000 0.801 592 E CB -0.365 29.347 29.700 0.020 0.000 0.743 592 E HN 0.708 nan 8.360 nan 0.000 0.453 593 I N -0.093 120.036 120.570 -0.736 0.000 2.206 593 I HA -0.027 4.145 4.170 0.004 0.000 0.239 593 I C 2.567 178.125 176.117 -0.933 0.000 1.078 593 I CA 1.006 61.591 61.300 -1.190 0.000 1.367 593 I CB -0.541 36.568 38.000 -1.485 0.000 1.078 593 I HN 0.222 nan 8.210 nan 0.000 0.413 594 G N 0.415 108.881 108.800 -0.558 0.000 2.421 594 G HA2 -0.078 3.885 3.960 0.004 0.000 0.217 594 G HA3 -0.078 3.885 3.960 0.004 0.000 0.217 594 G C 1.603 176.430 174.900 -0.122 0.000 1.143 594 G CA 0.757 45.718 45.100 -0.231 0.000 0.784 594 G HN 0.217 nan 8.290 nan 0.000 0.541 595 V N 0.317 120.114 119.914 -0.194 0.000 2.403 595 V HA 0.065 4.188 4.120 0.004 0.000 0.239 595 V C 2.782 178.804 176.094 -0.120 0.000 1.041 595 V CA 0.958 63.176 62.300 -0.136 0.000 1.051 595 V CB -0.273 31.444 31.823 -0.177 0.000 0.704 595 V HN 0.117 nan 8.190 nan 0.000 0.472 596 R N 0.654 121.049 120.500 -0.174 0.000 2.051 596 R HA -0.019 4.324 4.340 0.004 0.000 0.225 596 R C 1.969 178.213 176.300 -0.093 0.000 1.155 596 R CA 1.466 57.489 56.100 -0.128 0.000 0.945 596 R CB -1.157 29.059 30.300 -0.140 0.000 0.840 596 R HN 0.464 nan 8.270 nan 0.000 0.432 597 D N 0.189 120.450 120.400 -0.231 0.000 2.144 597 D HA -0.146 4.497 4.640 0.004 0.000 0.199 597 D C 2.008 178.361 176.300 0.090 0.000 0.984 597 D CA 1.298 55.183 54.000 -0.192 0.000 0.834 597 D CB -0.184 40.115 40.800 -0.834 0.000 0.955 597 D HN 0.379 nan 8.370 nan 0.000 0.465 598 Y N -0.543 119.689 120.300 -0.113 0.000 2.389 598 Y HA 0.006 4.559 4.550 0.004 0.000 0.292 598 Y C 2.316 178.263 175.900 0.079 0.000 1.117 598 Y CA 0.102 58.213 58.100 0.018 0.000 1.195 598 Y CB 0.407 38.846 38.460 -0.034 0.000 1.076 598 Y HN 0.007 nan 8.280 nan 0.000 0.548 599 C N -0.774 118.634 119.300 0.181 0.000 3.019 599 C HA 0.142 4.604 4.460 0.004 0.000 0.295 599 C C 0.227 175.261 174.990 0.072 0.000 1.256 599 C CA -0.678 58.411 59.018 0.119 0.000 1.706 599 C CB -0.698 27.087 27.740 0.075 0.000 2.153 599 C HN 0.250 nan 8.230 nan 0.000 0.618 600 D N 1.708 122.143 120.400 0.057 0.000 2.525 600 D HA -0.026 4.616 4.640 0.004 0.000 0.235 600 D C 0.832 177.166 176.300 0.058 0.000 1.137 600 D CA 0.614 54.636 54.000 0.036 0.000 0.868 600 D CB 0.270 41.088 40.800 0.030 0.000 1.180 600 D HN 0.411 nan 8.370 nan 0.000 0.465 601 N N 0.332 119.055 118.700 0.039 0.000 2.272 601 N HA -0.166 4.577 4.740 0.004 0.000 0.185 601 N C 1.357 176.892 175.510 0.043 0.000 1.014 601 N CA 0.523 53.599 53.050 0.044 0.000 0.870 601 N CB 0.089 38.594 38.487 0.031 0.000 0.975 601 N HN 0.122 nan 8.380 nan 0.000 0.433 602 S N -0.452 115.271 115.700 0.039 0.000 2.562 602 S HA 0.138 4.611 4.470 0.004 0.000 0.221 602 S C 0.888 175.512 174.600 0.039 0.000 0.975 602 S CA 0.319 58.540 58.200 0.035 0.000 0.918 602 S CB 0.120 63.340 63.200 0.033 0.000 0.772 602 S HN 0.171 nan 8.310 nan 0.000 0.531 603 R N -0.782 119.756 120.500 0.064 0.000 2.769 603 R HA 0.302 4.644 4.340 0.004 0.000 0.117 603 R C 0.813 177.157 176.300 0.072 0.000 1.152 603 R CA -0.399 55.755 56.100 0.090 0.000 0.887 603 R CB -1.163 29.249 30.300 0.186 0.000 1.099 603 R HN 0.213 nan 8.270 nan 0.000 0.398 604 Y N 1.638 122.055 120.300 0.196 0.000 2.421 604 Y HA -0.024 4.529 4.550 0.004 0.000 0.292 604 Y C 0.717 176.685 175.900 0.114 0.000 1.136 604 Y CA 1.236 59.444 58.100 0.181 0.000 1.255 604 Y CB -0.163 38.473 38.460 0.293 0.000 0.991 604 Y HN 0.550 nan 8.280 nan 0.000 0.552 605 N N 0.928 119.771 118.700 0.237 0.000 2.696 605 N HA -0.217 4.526 4.740 0.004 0.000 0.256 605 N C 0.484 176.077 175.510 0.138 0.000 1.031 605 N CA 0.390 53.529 53.050 0.149 0.000 0.730 605 N CB -1.039 37.508 38.487 0.098 0.000 0.894 605 N HN 0.635 nan 8.380 nan 0.000 0.544 606 I N -2.794 117.862 120.570 0.145 0.000 3.883 606 I HA 0.055 4.228 4.170 0.004 0.000 0.326 606 I C 1.891 178.074 176.117 0.109 0.000 1.283 606 I CA -0.343 61.012 61.300 0.091 0.000 1.161 606 I CB -0.063 37.944 38.000 0.013 0.000 1.012 606 I HN 0.184 nan 8.210 nan 0.000 0.421 607 L N 1.373 122.686 121.223 0.151 0.000 2.021 607 L HA -0.232 4.111 4.340 0.004 0.000 0.215 607 L C 2.750 179.794 176.870 0.290 0.000 1.074 607 L CA 1.923 56.889 54.840 0.210 0.000 0.760 607 L CB -0.603 41.562 42.059 0.177 0.000 0.889 607 L HN 0.386 nan 8.230 nan 0.000 0.433 608 E N -0.394 119.957 120.200 0.252 0.000 2.038 608 E HA -0.300 4.053 4.350 0.004 0.000 0.195 608 E C 2.074 178.682 176.600 0.013 0.000 1.000 608 E CA 1.559 58.050 56.400 0.152 0.000 0.803 608 E CB -0.143 29.608 29.700 0.085 0.000 0.750 608 E HN 0.493 nan 8.360 nan 0.000 0.448 609 E N 0.623 120.824 120.200 0.002 0.000 2.077 609 E HA -0.172 4.181 4.350 0.004 0.000 0.193 609 E C 2.215 178.757 176.600 -0.098 0.000 0.989 609 E CA 1.059 57.419 56.400 -0.067 0.000 0.800 609 E CB 0.184 29.851 29.700 -0.054 0.000 0.746 609 E HN 0.017 nan 8.360 nan 0.000 0.452 610 V N 1.250 121.160 119.914 -0.006 0.000 2.261 610 V HA -0.291 3.831 4.120 0.004 0.000 0.246 610 V C 2.484 178.593 176.094 0.026 0.000 1.047 610 V CA 1.966 64.305 62.300 0.065 0.000 1.015 610 V CB -0.877 31.067 31.823 0.202 0.000 0.642 610 V HN 0.438 nan 8.190 nan 0.000 0.446 611 A N -0.740 122.134 122.820 0.089 0.000 1.978 611 A HA -0.248 4.074 4.320 0.004 0.000 0.220 611 A C 2.293 179.786 177.584 -0.151 0.000 1.170 611 A CA 1.946 54.016 52.037 0.056 0.000 0.636 611 A CB -0.469 18.675 19.000 0.241 0.000 0.810 611 A HN 0.539 nan 8.150 nan 0.000 0.448 612 K N -0.361 119.910 120.400 -0.216 0.000 2.032 612 K HA -0.152 4.170 4.320 0.004 0.000 0.209 612 K C 1.905 178.284 176.600 -0.370 0.000 1.048 612 K CA 1.495 57.615 56.287 -0.280 0.000 0.927 612 K CB -0.141 32.209 32.500 -0.250 0.000 0.712 612 K HN 0.259 nan 8.250 nan 0.000 0.441 613 K N 0.387 120.468 120.400 -0.532 0.000 2.155 613 K HA -0.023 4.300 4.320 0.004 0.000 0.203 613 K C 1.885 177.924 176.600 -0.934 0.000 1.052 613 K CA 1.060 56.761 56.287 -0.977 0.000 0.948 613 K CB -0.066 31.389 32.500 -1.741 0.000 0.728 613 K HN 0.244 nan 8.250 nan 0.000 0.448 614 M N 0.498 119.782 119.600 -0.526 0.000 2.619 614 M HA -0.080 4.403 4.480 0.004 0.000 0.251 614 M C -0.287 175.899 176.300 -0.189 0.000 1.106 614 M CA 0.407 55.549 55.300 -0.264 0.000 1.086 614 M CB -0.272 32.286 32.600 -0.070 0.000 1.465 614 M HN 0.047 nan 8.290 nan 0.000 0.506 615 D N 1.409 121.673 120.400 -0.228 0.000 2.699 615 D HA -0.160 4.483 4.640 0.004 0.000 0.239 615 D C -0.825 175.411 176.300 -0.107 0.000 1.136 615 D CA 0.428 54.327 54.000 -0.168 0.000 0.668 615 D CB -0.923 39.793 40.800 -0.140 0.000 1.060 615 D HN 0.300 nan 8.370 nan 0.000 0.429 616 L N -0.000 121.163 121.223 -0.100 0.000 2.439 616 L HA 0.271 4.614 4.340 0.004 0.000 0.261 616 L C 1.035 177.843 176.870 -0.102 0.000 1.153 616 L CA -0.591 54.227 54.840 -0.036 0.000 0.808 616 L CB 0.499 42.599 42.059 0.067 0.000 1.126 616 L HN 0.081 nan 8.230 nan 0.000 0.460 617 D N 2.258 122.634 120.400 -0.041 0.000 2.342 617 D HA 0.111 4.754 4.640 0.004 0.000 0.260 617 D C 0.310 176.509 176.300 -0.168 0.000 1.278 617 D CA 0.307 54.262 54.000 -0.074 0.000 0.910 617 D CB 0.884 41.684 40.800 -0.001 0.000 1.079 617 D HN 0.362 nan 8.370 nan 0.000 0.496 618 M N 2.909 122.286 119.600 -0.372 0.000 2.383 618 M HA 0.168 4.651 4.480 0.004 0.000 0.247 618 M C 1.393 177.484 176.300 -0.349 0.000 1.117 618 M CA -0.113 54.725 55.300 -0.769 0.000 0.995 618 M CB 0.591 32.566 32.600 -1.041 0.000 1.480 618 M HN 0.164 nan 8.290 nan 0.000 0.485 619 R N 1.543 121.960 120.500 -0.138 0.000 2.275 619 R HA 0.054 4.397 4.340 0.004 0.000 0.199 619 R C -0.106 176.224 176.300 0.050 0.000 0.989 619 R CA 0.643 56.717 56.100 -0.044 0.000 1.016 619 R CB 0.115 30.391 30.300 -0.041 0.000 0.918 619 R HN 0.295 nan 8.270 nan 0.000 0.473 620 K N -1.007 119.468 120.400 0.125 0.000 2.525 620 K HA 0.200 4.522 4.320 0.004 0.000 0.254 620 K C 0.278 177.051 176.600 0.287 0.000 0.934 620 K CA -0.530 55.859 56.287 0.169 0.000 0.802 620 K CB 1.737 34.298 32.500 0.102 0.000 1.295 620 K HN -0.148 nan 8.250 nan 0.000 0.433 621 T N -1.754 112.934 114.554 0.224 0.000 2.881 621 T HA -0.203 4.150 4.350 0.004 0.000 0.270 621 T C 1.712 176.445 174.700 0.056 0.000 1.068 621 T CA 1.722 63.891 62.100 0.114 0.000 1.131 621 T CB -0.523 68.353 68.868 0.014 0.000 0.871 621 T HN 0.632 nan 8.240 nan 0.000 0.479 622 S N 2.043 117.789 115.700 0.078 0.000 2.547 622 S HA -0.055 4.418 4.470 0.004 0.000 0.235 622 S C 2.091 176.736 174.600 0.074 0.000 0.980 622 S CA 0.738 58.970 58.200 0.054 0.000 0.941 622 S CB -0.822 62.405 63.200 0.045 0.000 0.763 622 S HN 0.789 nan 8.310 nan 0.000 0.532 623 S N 1.828 117.608 115.700 0.133 0.000 2.561 623 S HA 0.184 4.656 4.470 0.004 0.000 0.225 623 S C 0.957 175.633 174.600 0.128 0.000 0.977 623 S CA 0.182 58.469 58.200 0.144 0.000 0.926 623 S CB -1.014 62.304 63.200 0.196 0.000 0.769 623 S HN 0.600 nan 8.310 nan 0.000 0.533 624 L N 0.726 121.988 121.223 0.064 0.000 3.717 624 L HA -0.186 4.156 4.340 0.004 0.000 0.414 624 L C 1.691 178.569 176.870 0.013 0.000 1.228 624 L CA 0.735 55.560 54.840 -0.025 0.000 0.918 624 L CB -2.512 39.545 42.059 -0.002 0.000 1.865 624 L HN 0.750 nan 8.230 nan 0.000 0.922 625 W N 0.121 121.435 121.300 0.023 0.000 2.363 625 W HA -0.170 4.493 4.660 0.004 0.000 0.296 625 W C 1.749 178.289 176.519 0.035 0.000 1.212 625 W CA 1.381 58.742 57.345 0.026 0.000 1.260 625 W CB -0.717 28.750 29.460 0.012 0.000 1.131 625 W HN 0.273 nan 8.180 nan 0.000 0.530 626 K N 1.080 121.062 120.400 -0.696 0.000 2.026 626 K HA -0.179 4.144 4.320 0.004 0.000 0.208 626 K C 1.538 178.025 176.600 -0.188 0.000 1.048 626 K CA 2.450 58.379 56.287 -0.597 0.000 0.929 626 K CB -0.410 31.574 32.500 -0.861 0.000 0.713 626 K HN 0.063 nan 8.250 nan 0.000 0.439 627 D N 0.641 120.944 120.400 -0.163 0.000 2.117 627 D HA -0.157 4.485 4.640 0.004 0.000 0.197 627 D C 1.987 178.302 176.300 0.026 0.000 0.987 627 D CA 1.057 55.022 54.000 -0.059 0.000 0.829 627 D CB -0.038 40.729 40.800 -0.054 0.000 0.961 627 D HN 0.200 nan 8.370 nan 0.000 0.460 628 Q N -0.004 119.838 119.800 0.070 0.000 2.050 628 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 628 Q C 2.293 178.397 176.000 0.174 0.000 0.980 628 Q CA 1.331 57.212 55.803 0.130 0.000 0.840 628 Q CB -0.166 28.666 28.738 0.157 0.000 0.898 628 Q HN 0.322 nan 8.270 nan 0.000 0.424 629 A N 0.697 123.636 122.820 0.198 0.000 1.933 629 A HA -0.180 4.142 4.320 0.004 0.000 0.218 629 A C 2.010 179.720 177.584 0.210 0.000 1.175 629 A CA 1.068 53.249 52.037 0.241 0.000 0.628 629 A CB -0.608 18.559 19.000 0.278 0.000 0.814 629 A HN 0.361 nan 8.150 nan 0.000 0.444 630 L N 0.063 121.365 121.223 0.131 0.000 2.012 630 L HA -0.141 4.202 4.340 0.004 0.000 0.210 630 L C 2.404 179.338 176.870 0.106 0.000 1.073 630 L CA 2.041 56.938 54.840 0.095 0.000 0.748 630 L CB -0.542 41.529 42.059 0.019 0.000 0.891 630 L HN 0.170 nan 8.230 nan 0.000 0.431 631 V N -0.116 119.862 119.914 0.107 0.000 2.295 631 V HA -0.251 3.872 4.120 0.004 0.000 0.246 631 V C 2.622 178.805 176.094 0.149 0.000 1.049 631 V CA 1.906 64.274 62.300 0.114 0.000 1.024 631 V CB -0.804 31.085 31.823 0.111 0.000 0.648 631 V HN 0.472 nan 8.190 nan 0.000 0.447 632 E N -0.055 120.273 120.200 0.213 0.000 2.110 632 E HA -0.170 4.182 4.350 0.004 0.000 0.193 632 E C 2.142 178.881 176.600 0.231 0.000 0.988 632 E CA 1.296 57.863 56.400 0.278 0.000 0.804 632 E CB -0.321 29.604 29.700 0.375 0.000 0.745 632 E HN 0.593 nan 8.360 nan 0.000 0.458 633 I N 1.651 122.384 120.570 0.271 0.000 2.315 633 I HA -0.241 3.932 4.170 0.004 0.000 0.248 633 I C 2.133 178.338 176.117 0.147 0.000 1.117 633 I CA 0.823 62.307 61.300 0.308 0.000 1.404 633 I CB -0.230 38.001 38.000 0.385 0.000 1.071 633 I HN 0.054 nan 8.210 nan 0.000 0.419 634 N N 0.736 119.494 118.700 0.096 0.000 2.270 634 N HA -0.057 4.685 4.740 0.004 0.000 0.181 634 N C 2.004 177.521 175.510 0.011 0.000 1.016 634 N CA 1.190 54.258 53.050 0.029 0.000 0.870 634 N CB 0.030 38.525 38.487 0.014 0.000 0.979 634 N HN 0.342 nan 8.380 nan 0.000 0.431 635 I N 1.476 122.051 120.570 0.008 0.000 2.208 635 I HA -0.257 3.915 4.170 0.004 0.000 0.245 635 I C 2.462 178.494 176.117 -0.141 0.000 1.097 635 I CA 0.927 62.182 61.300 -0.075 0.000 1.363 635 I CB -0.273 37.645 38.000 -0.136 0.000 1.051 635 I HN 0.060 nan 8.210 nan 0.000 0.413 636 A N 0.319 123.030 122.820 -0.183 0.000 1.902 636 A HA -0.155 4.167 4.320 0.004 0.000 0.217 636 A C 2.426 179.994 177.584 -0.027 0.000 1.181 636 A CA 1.784 53.660 52.037 -0.268 0.000 0.623 636 A CB -0.949 17.559 19.000 -0.818 0.000 0.818 636 A HN 0.243 nan 8.150 nan 0.000 0.443 637 V N -0.021 119.901 119.914 0.013 0.000 2.295 637 V HA -0.258 3.864 4.120 0.004 0.000 0.246 637 V C 2.585 178.710 176.094 0.052 0.000 1.049 637 V CA 2.020 64.352 62.300 0.052 0.000 1.024 637 V CB -0.783 30.977 31.823 -0.105 0.000 0.648 637 V HN 0.563 nan 8.190 nan 0.000 0.447 638 L N -1.328 119.895 121.223 0.000 0.000 2.046 638 L HA -0.215 4.127 4.340 0.004 0.000 0.208 638 L C 2.505 179.434 176.870 0.099 0.000 1.077 638 L CA 2.034 56.889 54.840 0.024 0.000 0.747 638 L CB -0.743 41.325 42.059 0.015 0.000 0.896 638 L HN 0.409 nan 8.230 nan 0.000 0.432 639 Y N 0.436 120.703 120.300 -0.056 0.000 2.165 639 Y HA -0.286 4.267 4.550 0.004 0.000 0.286 639 Y C 2.718 178.612 175.900 -0.010 0.000 1.155 639 Y CA 1.734 59.788 58.100 -0.076 0.000 1.164 639 Y CB -0.273 38.075 38.460 -0.187 0.000 0.978 639 Y HN 0.078 nan 8.280 nan 0.000 0.513 640 S N -0.030 115.661 115.700 -0.015 0.000 2.355 640 S HA -0.136 4.336 4.470 0.004 0.000 0.222 640 S C 1.775 176.358 174.600 -0.029 0.000 1.031 640 S CA 1.357 59.519 58.200 -0.063 0.000 0.993 640 S CB -0.694 62.579 63.200 0.121 0.000 0.859 640 S HN 0.424 nan 8.310 nan 0.000 0.453 641 F N 2.093 121.990 119.950 -0.088 0.000 2.102 641 F HA -0.116 4.414 4.527 0.004 0.000 0.298 641 F C 2.681 178.425 175.800 -0.092 0.000 1.105 641 F CA 1.194 59.162 58.000 -0.055 0.000 1.239 641 F CB -0.781 38.215 39.000 -0.007 0.000 0.991 641 F HN 0.211 nan 8.300 nan 0.000 0.474 642 Q N -0.623 119.218 119.800 0.069 0.000 2.084 642 Q HA -0.175 4.167 4.340 0.004 0.000 0.202 642 Q C 2.361 178.287 176.000 -0.123 0.000 0.978 642 Q CA 1.930 57.716 55.803 -0.028 0.000 0.844 642 Q CB -0.417 28.306 28.738 -0.025 0.000 0.898 642 Q HN 0.273 nan 8.270 nan 0.000 0.426 643 S N 0.982 116.529 115.700 -0.256 0.000 2.383 643 S HA -0.113 4.360 4.470 0.004 0.000 0.227 643 S C 0.989 175.472 174.600 -0.194 0.000 1.026 643 S CA 1.212 59.230 58.200 -0.304 0.000 0.981 643 S CB -0.089 62.779 63.200 -0.554 0.000 0.818 643 S HN 0.331 nan 8.310 nan 0.000 0.472 644 D N 0.769 121.062 120.400 -0.178 0.000 2.340 644 D HA 0.122 4.764 4.640 0.004 0.000 0.220 644 D C 0.061 176.292 176.300 -0.115 0.000 1.039 644 D CA 0.179 54.091 54.000 -0.147 0.000 0.866 644 D CB -0.078 40.612 40.800 -0.182 0.000 0.913 644 D HN 0.319 nan 8.370 nan 0.000 0.523 645 K N -0.529 119.815 120.400 -0.094 0.000 3.125 645 K HA -0.129 4.194 4.320 0.004 0.000 0.268 645 K C -0.860 175.706 176.600 -0.056 0.000 1.078 645 K CA 0.078 56.325 56.287 -0.068 0.000 0.775 645 K CB -1.795 30.666 32.500 -0.066 0.000 1.253 645 K HN 0.030 nan 8.250 nan 0.000 0.486 646 V N 1.272 121.163 119.914 -0.038 0.000 2.417 646 V HA 0.153 4.275 4.120 0.004 0.000 0.291 646 V C 0.797 176.975 176.094 0.139 0.000 1.024 646 V CA -0.672 61.635 62.300 0.012 0.000 0.861 646 V CB 1.892 33.635 31.823 -0.133 0.000 0.985 646 V HN 0.240 nan 8.190 nan 0.000 0.436 647 T N 6.515 121.113 114.554 0.073 0.000 2.908 647 T HA 0.398 4.750 4.350 0.004 0.000 0.301 647 T C -0.238 174.550 174.700 0.147 0.000 1.019 647 T CA 0.848 62.924 62.100 -0.041 0.000 1.152 647 T CB 0.098 68.787 68.868 -0.298 0.000 0.966 647 T HN 0.563 nan 8.240 nan 0.000 0.540 648 I N 2.333 122.934 120.570 0.053 0.000 2.908 648 I HA 0.612 4.784 4.170 0.004 0.000 0.300 648 I C -1.538 174.626 176.117 0.078 0.000 1.385 648 I CA -0.989 60.381 61.300 0.116 0.000 1.004 648 I CB 2.012 40.014 38.000 0.002 0.000 1.309 648 I HN 0.434 nan 8.210 nan 0.000 0.449 649 V N 4.979 124.997 119.914 0.173 0.000 2.656 649 V HA 0.466 4.588 4.120 0.004 0.000 0.307 649 V C -1.120 175.041 176.094 0.112 0.000 1.051 649 V CA -0.306 62.092 62.300 0.162 0.000 0.893 649 V CB 2.197 34.198 31.823 0.297 0.000 0.999 649 V HN 0.869 nan 8.190 nan 0.000 0.426 650 D N 3.950 124.396 120.400 0.077 0.000 2.358 650 D HA 0.174 4.816 4.640 0.004 0.000 0.244 650 D C 1.269 177.594 176.300 0.042 0.000 1.163 650 D CA 0.140 54.177 54.000 0.061 0.000 0.945 650 D CB 0.509 41.321 40.800 0.020 0.000 1.152 650 D HN 0.732 nan 8.370 nan 0.000 0.451 651 H N 0.169 119.187 119.070 -0.087 0.000 2.457 651 H HA -0.141 4.417 4.556 0.004 0.000 0.294 651 H C 1.002 176.227 175.328 -0.171 0.000 1.064 651 H CA 1.317 57.272 56.048 -0.154 0.000 1.330 651 H CB -0.589 29.029 29.762 -0.239 0.000 1.395 651 H HN 0.530 nan 8.280 nan 0.000 0.541 652 H N 1.213 120.090 119.070 -0.322 0.000 2.299 652 H HA -0.011 4.548 4.556 0.004 0.000 0.302 652 H C 2.403 177.714 175.328 -0.029 0.000 1.078 652 H CA 1.437 57.387 56.048 -0.162 0.000 1.323 652 H CB -0.034 29.602 29.762 -0.210 0.000 1.381 652 H HN 0.337 nan 8.280 nan 0.000 0.498 653 S N 0.844 116.603 115.700 0.097 0.000 2.359 653 S HA -0.143 4.329 4.470 0.004 0.000 0.224 653 S C 2.491 177.166 174.600 0.124 0.000 1.035 653 S CA 1.035 59.296 58.200 0.100 0.000 1.018 653 S CB -0.359 62.894 63.200 0.088 0.000 0.876 653 S HN 0.539 nan 8.310 nan 0.000 0.448 654 A N 1.679 124.574 122.820 0.126 0.000 1.902 654 A HA -0.139 4.184 4.320 0.004 0.000 0.217 654 A C 2.463 180.155 177.584 0.180 0.000 1.181 654 A CA 2.206 54.338 52.037 0.158 0.000 0.623 654 A CB -1.444 17.640 19.000 0.140 0.000 0.818 654 A HN 0.651 nan 8.150 nan 0.000 0.443 655 T N -2.181 112.462 114.554 0.149 0.000 2.857 655 T HA -0.123 4.230 4.350 0.004 0.000 0.266 655 T C 1.757 176.593 174.700 0.227 0.000 1.048 655 T CA 1.409 63.622 62.100 0.189 0.000 1.139 655 T CB -0.320 68.624 68.868 0.127 0.000 0.874 655 T HN 0.610 nan 8.240 nan 0.000 0.455 656 E N 1.150 121.453 120.200 0.173 0.000 2.077 656 E HA -0.132 4.221 4.350 0.004 0.000 0.193 656 E C 2.326 179.014 176.600 0.147 0.000 0.989 656 E CA 1.291 57.780 56.400 0.147 0.000 0.800 656 E CB -0.202 29.567 29.700 0.115 0.000 0.746 656 E HN 0.533 nan 8.360 nan 0.000 0.452 657 S N 0.187 115.984 115.700 0.162 0.000 2.382 657 S HA -0.140 4.332 4.470 0.004 0.000 0.228 657 S C 1.486 176.204 174.600 0.196 0.000 1.027 657 S CA 0.962 59.258 58.200 0.160 0.000 0.991 657 S CB -0.404 62.895 63.200 0.165 0.000 0.823 657 S HN 0.369 nan 8.310 nan 0.000 0.469 658 F N 2.508 122.531 119.950 0.121 0.000 2.134 658 F HA -0.108 4.421 4.527 0.004 0.000 0.299 658 F C 1.858 177.759 175.800 0.170 0.000 1.097 658 F CA 1.040 59.130 58.000 0.150 0.000 1.264 658 F CB -0.287 38.782 39.000 0.115 0.000 1.001 658 F HN 0.083 nan 8.300 nan 0.000 0.479 659 I N 0.702 121.319 120.570 0.079 0.000 2.208 659 I HA -0.298 3.875 4.170 0.004 0.000 0.245 659 I C 2.239 178.312 176.117 -0.072 0.000 1.097 659 I CA 1.553 62.846 61.300 -0.013 0.000 1.363 659 I CB -1.290 36.769 38.000 0.098 0.000 1.051 659 I HN 0.223 nan 8.210 nan 0.000 0.413 660 K N -0.483 119.913 120.400 -0.006 0.000 2.097 660 K HA -0.242 4.080 4.320 0.004 0.000 0.206 660 K C 2.156 178.741 176.600 -0.025 0.000 1.049 660 K CA 1.489 57.774 56.287 -0.002 0.000 0.933 660 K CB -0.401 32.121 32.500 0.038 0.000 0.717 660 K HN 0.355 nan 8.250 nan 0.000 0.442 661 H N 1.102 120.096 119.070 -0.127 0.000 2.321 661 H HA -0.073 4.485 4.556 0.004 0.000 0.300 661 H C 2.056 177.256 175.328 -0.213 0.000 1.087 661 H CA 2.049 58.008 56.048 -0.148 0.000 1.319 661 H CB -0.047 29.622 29.762 -0.154 0.000 1.379 661 H HN 0.078 nan 8.280 nan 0.000 0.501 662 M N 0.166 119.451 119.600 -0.524 0.000 2.117 662 M HA -0.157 4.325 4.480 0.004 0.000 0.262 662 M C 1.829 178.064 176.300 -0.108 0.000 1.065 662 M CA 2.068 57.102 55.300 -0.442 0.000 1.114 662 M CB -0.030 32.299 32.600 -0.453 0.000 1.361 662 M HN 0.454 nan 8.290 nan 0.000 0.408 663 E N 0.169 120.308 120.200 -0.101 0.000 2.077 663 E HA -0.242 4.111 4.350 0.004 0.000 0.193 663 E C 1.707 178.300 176.600 -0.011 0.000 0.989 663 E CA 1.531 57.912 56.400 -0.033 0.000 0.800 663 E CB -0.386 29.281 29.700 -0.055 0.000 0.746 663 E HN 0.576 nan 8.360 nan 0.000 0.452 664 N N 1.002 119.660 118.700 -0.070 0.000 2.069 664 N HA -0.196 4.547 4.740 0.004 0.000 0.191 664 N C 1.695 177.158 175.510 -0.079 0.000 1.031 664 N CA 1.285 54.300 53.050 -0.059 0.000 0.852 664 N CB 0.046 38.502 38.487 -0.051 0.000 1.018 664 N HN 0.068 nan 8.380 nan 0.000 0.423 665 E N -0.485 119.594 120.200 -0.201 0.000 2.085 665 E HA -0.202 4.151 4.350 0.004 0.000 0.194 665 E C 1.912 178.425 176.600 -0.145 0.000 0.994 665 E CA 0.994 57.254 56.400 -0.233 0.000 0.801 665 E CB -0.522 28.915 29.700 -0.439 0.000 0.743 665 E HN 0.572 nan 8.360 nan 0.000 0.453 666 Y N 1.065 121.290 120.300 -0.124 0.000 2.165 666 Y HA -0.180 4.372 4.550 0.004 0.000 0.286 666 Y C 2.657 178.533 175.900 -0.040 0.000 1.155 666 Y CA 1.584 59.650 58.100 -0.056 0.000 1.164 666 Y CB -0.101 38.333 38.460 -0.043 0.000 0.978 666 Y HN -0.013 nan 8.280 nan 0.000 0.513 667 R N -1.576 118.981 120.500 0.095 0.000 2.066 667 R HA -0.149 4.193 4.340 0.004 0.000 0.232 667 R C 1.940 178.250 176.300 0.015 0.000 1.131 667 R CA 1.704 57.831 56.100 0.045 0.000 0.955 667 R CB -0.654 29.660 30.300 0.024 0.000 0.851 667 R HN 0.316 nan 8.270 nan 0.000 0.432 668 C N -1.267 118.032 119.300 -0.003 0.000 2.735 668 C HA 0.263 4.726 4.460 0.004 0.000 0.271 668 C C 2.063 177.041 174.990 -0.020 0.000 1.281 668 C CA -0.368 58.648 59.018 -0.004 0.000 1.719 668 C CB -0.258 27.488 27.740 0.011 0.000 2.024 668 C HN 0.435 nan 8.230 nan 0.000 0.566 669 R N -0.025 120.443 120.500 -0.053 0.000 2.453 669 R HA 0.259 4.601 4.340 0.004 0.000 0.233 669 R C 1.449 177.695 176.300 -0.090 0.000 0.895 669 R CA 0.929 56.983 56.100 -0.076 0.000 1.028 669 R CB 0.458 30.687 30.300 -0.118 0.000 1.255 669 R HN 0.410 nan 8.270 nan 0.000 0.571 670 G N -0.027 108.718 108.800 -0.092 0.000 2.141 670 G HA2 -0.169 3.793 3.960 0.004 0.000 0.242 670 G HA3 -0.169 3.793 3.960 0.004 0.000 0.242 670 G C 0.105 174.873 174.900 -0.219 0.000 0.982 670 G CA 0.092 45.145 45.100 -0.078 0.000 0.662 670 G HN 0.784 nan 8.290 nan 0.000 0.527 671 G N -2.390 106.142 108.800 -0.447 0.000 2.316 671 G HA2 0.549 4.512 3.960 0.004 0.000 0.296 671 G HA3 0.549 4.512 3.960 0.004 0.000 0.296 671 G C -0.979 173.544 174.900 -0.628 0.000 1.399 671 G CA 0.335 44.936 45.100 -0.832 0.000 0.833 671 G HN 1.785 nan 8.290 nan 0.000 0.565 672 C N 2.359 121.336 119.300 -0.538 0.000 3.102 672 C HA 0.657 5.119 4.460 0.004 0.000 0.363 672 C C -2.520 172.382 174.990 -0.146 0.000 1.048 672 C CA -1.224 57.647 59.018 -0.246 0.000 1.330 672 C CB 0.683 28.310 27.740 -0.189 0.000 1.771 672 C HN 0.674 nan 8.230 nan 0.000 0.526 673 P HA 0.421 nan 4.420 nan 0.000 0.268 673 P C -0.630 176.574 177.300 -0.159 0.000 1.204 673 P CA 0.552 63.306 63.100 -0.577 0.000 0.768 673 P CB 1.201 32.263 31.700 -1.062 0.000 0.842 674 A N 2.137 124.931 122.820 -0.043 0.000 2.488 674 A HA 0.409 4.731 4.320 0.004 0.000 0.298 674 A C -1.145 176.490 177.584 0.084 0.000 1.044 674 A CA -0.544 51.553 52.037 0.100 0.000 0.693 674 A CB 1.265 20.455 19.000 0.317 0.000 1.272 674 A HN 0.452 nan 8.150 nan 0.000 0.402 675 D N 1.929 122.360 120.400 0.051 0.000 2.456 675 D HA 0.149 4.792 4.640 0.004 0.000 0.219 675 D C 0.772 177.194 176.300 0.203 0.000 1.126 675 D CA -0.473 53.580 54.000 0.089 0.000 0.890 675 D CB 0.296 41.070 40.800 -0.044 0.000 1.025 675 D HN 0.593 nan 8.370 nan 0.000 0.511 676 W N 3.942 125.274 121.300 0.054 0.000 2.338 676 W HA -0.254 4.409 4.660 0.004 0.000 0.304 676 W C 1.715 178.275 176.519 0.069 0.000 1.212 676 W CA 1.110 58.483 57.345 0.047 0.000 1.264 676 W CB 0.043 29.510 29.460 0.011 0.000 1.142 676 W HN 0.289 nan 8.180 nan 0.000 0.512 677 V N -0.222 120.009 119.914 0.529 0.000 2.380 677 V HA -0.338 3.785 4.120 0.004 0.000 0.251 677 V C 1.588 177.832 176.094 0.249 0.000 1.063 677 V CA 2.221 64.774 62.300 0.420 0.000 1.055 677 V CB -0.956 31.104 31.823 0.394 0.000 0.657 677 V HN 0.328 nan 8.190 nan 0.000 0.455 678 W N -1.567 119.724 121.300 -0.016 0.000 2.630 678 W HA 0.231 4.893 4.660 0.004 0.000 0.271 678 W C 2.204 178.627 176.519 -0.160 0.000 1.244 678 W CA -0.084 57.217 57.345 -0.074 0.000 1.353 678 W CB -0.210 29.219 29.460 -0.051 0.000 1.080 678 W HN 0.078 nan 8.180 nan 0.000 0.594 679 I N -0.036 120.535 120.570 0.001 0.000 2.353 679 I HA -0.085 4.088 4.170 0.004 0.000 0.248 679 I C 0.605 176.550 176.117 -0.286 0.000 1.119 679 I CA 0.812 61.984 61.300 -0.212 0.000 1.417 679 I CB -1.436 36.365 38.000 -0.331 0.000 1.078 679 I HN -0.414 nan 8.210 nan 0.000 0.421 680 V N 3.985 123.639 119.914 -0.432 0.000 2.485 680 V HA 0.055 4.177 4.120 0.004 0.000 0.287 680 V C -1.886 174.048 176.094 -0.267 0.000 1.022 680 V CA -0.973 61.050 62.300 -0.462 0.000 1.067 680 V CB -0.027 31.271 31.823 -0.875 0.000 0.967 680 V HN 0.125 nan 8.190 nan 0.000 0.479 681 P HA 0.127 nan 4.420 nan 0.000 0.268 681 P C -1.925 175.259 177.300 -0.193 0.000 1.208 681 P CA -1.052 61.939 63.100 -0.182 0.000 0.777 681 P CB 0.087 31.687 31.700 -0.167 0.000 0.875 682 P HA 0.052 nan 4.420 nan 0.000 0.249 682 P C -0.065 177.130 177.300 -0.175 0.000 1.229 682 P CA 0.931 63.923 63.100 -0.180 0.000 0.788 682 P CB 0.064 31.652 31.700 -0.186 0.000 1.072 683 M N -4.592 114.870 119.600 -0.230 0.000 2.593 683 M HA 0.551 5.034 4.480 0.004 0.000 0.290 683 M C -0.234 175.968 176.300 -0.164 0.000 1.244 683 M CA -0.674 54.509 55.300 -0.196 0.000 0.857 683 M CB 1.934 34.396 32.600 -0.231 0.000 1.738 683 M HN -0.377 nan 8.290 nan 0.000 0.461 684 S N 0.384 116.036 115.700 -0.080 0.000 3.581 684 S HA -0.175 4.297 4.470 0.004 0.000 0.354 684 S C 1.075 175.653 174.600 -0.037 0.000 1.059 684 S CA 0.803 58.994 58.200 -0.014 0.000 1.060 684 S CB -1.943 61.326 63.200 0.115 0.000 0.908 684 S HN 1.179 nan 8.310 nan 0.000 0.475 685 G N 2.183 110.931 108.800 -0.087 0.000 2.553 685 G HA2 -0.304 3.658 3.960 0.004 0.000 0.218 685 G HA3 -0.304 3.658 3.960 0.004 0.000 0.218 685 G C 1.446 176.242 174.900 -0.174 0.000 1.195 685 G CA 1.500 46.556 45.100 -0.072 0.000 0.779 685 G HN 1.256 nan 8.290 nan 0.000 0.577 686 S N 0.651 116.004 115.700 -0.579 0.000 2.561 686 S HA 0.058 4.530 4.470 0.004 0.000 0.225 686 S C 2.073 176.648 174.600 -0.040 0.000 0.977 686 S CA 0.812 58.540 58.200 -0.786 0.000 0.926 686 S CB -0.432 61.930 63.200 -1.398 0.000 0.769 686 S HN 0.719 nan 8.310 nan 0.000 0.533 687 I N 0.771 121.355 120.570 0.022 0.000 3.812 687 I HA 0.267 4.439 4.170 0.004 0.000 0.320 687 I C 0.381 176.634 176.117 0.227 0.000 1.276 687 I CA -0.296 61.093 61.300 0.148 0.000 1.164 687 I CB -0.593 37.489 38.000 0.136 0.000 1.009 687 I HN 0.229 nan 8.210 nan 0.000 0.431 688 T N -1.837 112.841 114.554 0.206 0.000 2.895 688 T HA 0.471 4.823 4.350 0.004 0.000 0.283 688 T C -1.648 173.230 174.700 0.296 0.000 1.014 688 T CA -1.955 60.274 62.100 0.216 0.000 1.037 688 T CB 1.796 70.735 68.868 0.119 0.000 1.006 688 T HN -0.100 nan 8.240 nan 0.000 0.468 689 P HA -0.063 nan 4.420 nan 0.000 0.223 689 P C 1.792 179.295 177.300 0.338 0.000 1.151 689 P CA 0.801 64.092 63.100 0.317 0.000 0.787 689 P CB -0.331 31.496 31.700 0.212 0.000 0.788 690 V N -3.626 116.436 119.914 0.246 0.000 2.515 690 V HA -0.199 3.923 4.120 0.004 0.000 0.250 690 V C 2.354 178.518 176.094 0.118 0.000 1.058 690 V CA 1.184 63.589 62.300 0.174 0.000 1.064 690 V CB -2.254 29.602 31.823 0.055 0.000 0.675 690 V HN -0.106 nan 8.190 nan 0.000 0.461 691 F N 1.769 121.689 119.950 -0.050 0.000 2.154 691 F HA -0.204 4.325 4.527 0.003 0.000 0.301 691 F C 2.457 178.396 175.800 0.231 0.000 1.087 691 F CA 2.367 60.340 58.000 -0.045 0.000 1.274 691 F CB -0.256 38.623 39.000 -0.200 0.000 1.009 691 F HN 0.282 nan 8.300 nan 0.000 0.485 692 H N -1.202 118.190 119.070 0.537 0.000 2.539 692 H HA 0.109 4.667 4.556 0.004 0.000 0.269 692 H C 0.274 175.851 175.328 0.414 0.000 0.980 692 H CA 0.190 56.517 56.048 0.466 0.000 1.152 692 H CB -0.071 29.939 29.762 0.413 0.000 1.407 692 H HN 0.247 nan 8.280 nan 0.000 0.564 693 Q N 1.998 122.083 119.800 0.475 0.000 2.314 693 Q HA 0.149 4.492 4.340 0.004 0.000 0.259 693 Q C -0.564 175.679 176.000 0.406 0.000 0.951 693 Q CA -0.385 55.646 55.803 0.380 0.000 0.909 693 Q CB 0.783 29.711 28.738 0.317 0.000 1.236 693 Q HN 0.231 nan 8.270 nan 0.000 0.444 694 E N 3.446 123.830 120.200 0.306 0.000 2.398 694 E HA 0.253 4.606 4.350 0.004 0.000 0.263 694 E C -0.503 176.241 176.600 0.240 0.000 1.046 694 E CA 0.296 56.836 56.400 0.232 0.000 0.908 694 E CB 0.817 30.636 29.700 0.198 0.000 0.963 694 E HN 0.596 nan 8.360 nan 0.000 0.431 695 M N 2.251 121.995 119.600 0.240 0.000 2.550 695 M HA 0.392 4.874 4.480 0.004 0.000 0.292 695 M C -1.169 175.257 176.300 0.210 0.000 1.221 695 M CA -0.667 54.795 55.300 0.269 0.000 0.873 695 M CB 1.824 34.626 32.600 0.337 0.000 1.727 695 M HN 0.232 nan 8.290 nan 0.000 0.459 696 L N 1.713 123.075 121.223 0.232 0.000 2.313 696 L HA 0.502 4.845 4.340 0.004 0.000 0.283 696 L C -0.441 176.502 176.870 0.122 0.000 1.013 696 L CA -0.412 54.559 54.840 0.219 0.000 0.816 696 L CB 1.537 43.799 42.059 0.339 0.000 1.236 696 L HN 0.694 nan 8.230 nan 0.000 0.419 697 N N 3.038 121.800 118.700 0.104 0.000 2.425 697 N HA 0.501 5.243 4.740 0.004 0.000 0.268 697 N C -1.625 173.936 175.510 0.084 0.000 0.991 697 N CA -0.412 52.632 53.050 -0.010 0.000 0.931 697 N CB 1.053 39.551 38.487 0.019 0.000 1.130 697 N HN 0.488 nan 8.380 nan 0.000 0.493 698 Y N 0.164 120.483 120.300 0.033 0.000 2.670 698 Y HA 0.495 5.048 4.550 0.004 0.000 0.334 698 Y C -1.198 174.710 175.900 0.013 0.000 1.185 698 Y CA -1.372 56.743 58.100 0.025 0.000 1.053 698 Y CB 0.868 39.356 38.460 0.045 0.000 1.298 698 Y HN 0.176 nan 8.280 nan 0.000 0.459 699 R N 1.922 122.545 120.500 0.206 0.000 2.265 699 R HA 0.635 4.977 4.340 0.004 0.000 0.328 699 R C -1.352 175.030 176.300 0.137 0.000 0.969 699 R CA -0.542 55.616 56.100 0.096 0.000 0.832 699 R CB 1.124 31.461 30.300 0.062 0.000 1.139 699 R HN 0.636 nan 8.270 nan 0.000 0.457 700 L N 1.913 123.189 121.223 0.089 0.000 2.334 700 L HA 0.557 4.899 4.340 0.004 0.000 0.272 700 L C 0.510 177.403 176.870 0.038 0.000 1.020 700 L CA -0.842 54.050 54.840 0.086 0.000 0.812 700 L CB 2.115 44.224 42.059 0.084 0.000 1.264 700 L HN 0.636 nan 8.230 nan 0.000 0.439 701 T N -1.102 113.481 114.554 0.048 0.000 2.918 701 T HA 0.593 4.946 4.350 0.004 0.000 0.286 701 T C -2.636 172.111 174.700 0.079 0.000 1.026 701 T CA -2.219 59.901 62.100 0.034 0.000 1.031 701 T CB 1.606 70.497 68.868 0.039 0.000 1.046 701 T HN 0.201 nan 8.240 nan 0.000 0.479 702 P HA 0.303 nan 4.420 nan 0.000 0.269 702 P C -0.578 176.648 177.300 -0.124 0.000 1.217 702 P CA -0.217 62.853 63.100 -0.049 0.000 0.783 702 P CB 0.408 32.066 31.700 -0.071 0.000 0.898 703 S N -0.015 115.560 115.700 -0.208 0.000 2.556 703 S HA 0.653 5.125 4.470 0.004 0.000 0.271 703 S C -1.237 173.162 174.600 -0.334 0.000 1.135 703 S CA -0.841 57.237 58.200 -0.203 0.000 0.858 703 S CB 0.694 63.853 63.200 -0.067 0.000 1.114 703 S HN 0.126 nan 8.310 nan 0.000 0.468 704 F N 1.413 121.348 119.950 -0.025 0.000 2.408 704 F HA 0.593 5.122 4.527 0.004 0.000 0.344 704 F C 0.858 176.668 175.800 0.017 0.000 1.112 704 F CA -0.268 57.732 58.000 -0.001 0.000 1.096 704 F CB 1.239 40.224 39.000 -0.026 0.000 1.129 704 F HN 0.485 nan 8.300 nan 0.000 0.486 705 E N 2.094 122.428 120.200 0.223 0.000 2.288 705 E HA 0.145 4.497 4.350 0.004 0.000 0.268 705 E C -1.451 175.248 176.600 0.165 0.000 0.885 705 E CA -1.024 55.465 56.400 0.149 0.000 0.767 705 E CB 2.392 32.144 29.700 0.086 0.000 1.220 705 E HN 0.537 nan 8.360 nan 0.000 0.427 706 Y N 2.303 122.627 120.300 0.040 0.000 2.497 706 Y HA 0.014 4.567 4.550 0.004 0.000 0.334 706 Y C 0.214 176.115 175.900 0.001 0.000 1.199 706 Y CA 0.435 58.549 58.100 0.023 0.000 1.425 706 Y CB 0.608 39.074 38.460 0.011 0.000 1.291 706 Y HN 0.335 nan 8.280 nan 0.000 0.562 707 Q N 5.566 125.012 119.800 -0.590 0.000 2.433 707 Q HA 0.624 4.967 4.340 0.004 0.000 0.279 707 Q C -2.913 172.695 176.000 -0.653 0.000 1.105 707 Q CA -2.621 52.936 55.803 -0.410 0.000 0.815 707 Q CB 1.888 30.476 28.738 -0.250 0.000 1.403 707 Q HN 0.376 nan 8.270 nan 0.000 0.435 708 P HA 0.015 nan 4.420 nan 0.000 0.269 708 P C -0.893 176.095 177.300 -0.520 0.000 1.215 708 P CA -0.094 62.817 63.100 -0.316 0.000 0.780 708 P CB 0.366 31.945 31.700 -0.202 0.000 0.898 709 D N 3.321 123.338 120.400 -0.638 0.000 2.488 709 D HA -0.024 4.618 4.640 0.004 0.000 0.238 709 D C -1.241 174.389 176.300 -1.117 0.000 1.138 709 D CA -0.805 52.536 54.000 -1.098 0.000 0.873 709 D CB 0.047 39.773 40.800 -1.791 0.000 1.183 709 D HN 0.244 nan 8.370 nan 0.000 0.458 710 P HA -0.120 nan 4.420 nan 0.000 0.220 710 P C 1.350 178.087 177.300 -0.937 0.000 1.148 710 P CA 0.973 63.444 63.100 -1.049 0.000 0.803 710 P CB -0.145 30.627 31.700 -1.547 0.000 0.782 711 W N -0.012 120.811 121.300 -0.794 0.000 2.525 711 W HA 0.044 4.706 4.660 0.004 0.000 0.259 711 W C 1.318 177.827 176.519 -0.018 0.000 1.253 711 W CA 0.338 57.523 57.345 -0.267 0.000 1.262 711 W CB -2.063 27.435 29.460 0.065 0.000 1.122 711 W HN -0.150 nan 8.180 nan 0.000 0.607 712 N N 0.455 119.006 118.700 -0.247 0.000 2.416 712 N HA -0.067 4.675 4.740 0.004 0.000 0.177 712 N C 1.574 177.060 175.510 -0.040 0.000 1.036 712 N CA 2.161 55.165 53.050 -0.077 0.000 0.901 712 N CB -0.340 38.041 38.487 -0.176 0.000 0.976 712 N HN 0.493 nan 8.380 nan 0.000 0.444 713 T N -3.733 110.756 114.554 -0.108 0.000 2.959 713 T HA 0.057 4.410 4.350 0.004 0.000 0.254 713 T C 0.568 175.240 174.700 -0.046 0.000 1.003 713 T CA -0.261 61.792 62.100 -0.078 0.000 0.950 713 T CB -0.199 68.592 68.868 -0.130 0.000 1.090 713 T HN 0.051 nan 8.240 nan 0.000 0.503 714 H N 1.793 120.777 119.070 -0.142 0.000 3.034 714 H HA 0.373 4.931 4.556 0.004 0.000 0.324 714 H C -0.418 174.833 175.328 -0.128 0.000 1.015 714 H CA -0.006 55.939 56.048 -0.172 0.000 1.429 714 H CB 0.445 30.063 29.762 -0.240 0.000 1.429 714 H HN 0.051 nan 8.280 nan 0.000 0.585 715 V N 7.458 126.907 119.914 -0.776 0.000 2.356 715 V HA -0.021 4.101 4.120 0.004 0.000 0.258 715 V C -0.233 175.468 176.094 -0.654 0.000 1.065 715 V CA -0.435 61.570 62.300 -0.490 0.000 0.935 715 V CB -0.747 30.889 31.823 -0.311 0.000 1.061 715 V HN 0.747 nan 8.190 nan 0.000 0.484 716 W N 5.191 126.393 121.300 -0.164 0.000 2.397 716 W HA 0.178 4.840 4.660 0.004 0.000 0.327 716 W C 1.441 177.955 176.519 -0.009 0.000 1.421 716 W CA -0.185 57.183 57.345 0.038 0.000 1.288 716 W CB 0.391 29.933 29.460 0.137 0.000 1.312 716 W HN 0.510 nan 8.180 nan 0.000 0.559 717 K N 2.705 123.229 120.400 0.205 0.000 2.243 717 K HA 0.244 4.566 4.320 0.004 0.000 0.201 717 K C 1.062 177.750 176.600 0.146 0.000 1.051 717 K CA 0.788 57.143 56.287 0.113 0.000 0.970 717 K CB 0.063 32.598 32.500 0.058 0.000 0.755 717 K HN 0.735 nan 8.250 nan 0.000 0.465 718 G N 0.000 108.936 108.800 0.227 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.195 45.100 0.158 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925