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 3nlj_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEAQP 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 0.000 175.970 176.300 -0.550 0.000 0.893 299 R CA 0.000 55.803 56.100 -0.495 0.000 0.921 299 R CB 0.000 30.201 30.300 -0.166 0.000 0.687 300 F N 1.946 121.946 119.950 0.084 0.000 2.551 300 F HA 0.594 5.124 4.527 0.004 0.000 0.316 300 F C -0.274 175.571 175.800 0.075 0.000 1.089 300 F CA -0.969 57.091 58.000 0.101 0.000 0.915 300 F CB 1.980 41.014 39.000 0.056 0.000 1.186 300 F HN 0.046 nan 8.300 nan 0.000 0.456 301 L N 2.964 124.347 121.223 0.267 0.000 2.385 301 L HA 0.504 4.847 4.340 0.004 0.000 0.273 301 L C -0.889 176.057 176.870 0.127 0.000 0.990 301 L CA -0.846 54.049 54.840 0.092 0.000 0.821 301 L CB 2.259 44.232 42.059 -0.143 0.000 1.279 301 L HN 0.572 nan 8.230 nan 0.000 0.412 302 K N 3.166 123.615 120.400 0.082 0.000 2.235 302 K HA 0.552 4.874 4.320 0.004 0.000 0.266 302 K C -0.817 175.807 176.600 0.040 0.000 0.980 302 K CA -0.689 55.629 56.287 0.053 0.000 0.849 302 K CB 2.356 34.866 32.500 0.017 0.000 1.098 302 K HN 0.389 nan 8.250 nan 0.000 0.445 303 V N -0.014 119.910 119.914 0.018 0.000 2.435 303 V HA 0.496 4.618 4.120 0.004 0.000 0.290 303 V C -0.317 175.739 176.094 -0.062 0.000 1.030 303 V CA -0.893 61.412 62.300 0.009 0.000 0.881 303 V CB 1.352 33.189 31.823 0.023 0.000 0.983 303 V HN 0.719 nan 8.190 nan 0.000 0.445 304 K N 3.543 123.918 120.400 -0.043 0.000 2.156 304 K HA 0.419 4.742 4.320 0.004 0.000 0.254 304 K C -0.742 175.797 176.600 -0.102 0.000 0.950 304 K CA -0.758 55.426 56.287 -0.172 0.000 0.849 304 K CB 1.577 33.856 32.500 -0.368 0.000 1.100 304 K HN 0.903 nan 8.250 nan 0.000 0.434 305 N N 3.274 121.887 118.700 -0.144 0.000 2.408 305 N HA 0.115 4.858 4.740 0.004 0.000 0.280 305 N C -0.316 175.153 175.510 -0.068 0.000 1.002 305 N CA -0.317 52.740 53.050 0.012 0.000 0.907 305 N CB 0.595 39.104 38.487 0.036 0.000 1.161 305 N HN 0.649 nan 8.380 nan 0.000 0.488 306 W N 1.896 123.280 121.300 0.139 0.000 3.003 306 W HA 0.168 4.830 4.660 0.003 0.000 0.257 306 W C 2.057 178.638 176.519 0.104 0.000 1.308 306 W CA -0.132 57.291 57.345 0.130 0.000 1.529 306 W CB 0.370 29.932 29.460 0.169 0.000 1.115 306 W HN 0.683 nan 8.180 nan 0.000 0.659 307 E N -0.051 120.285 120.200 0.226 0.000 2.102 307 E HA -0.138 4.214 4.350 0.004 0.000 0.190 307 E C 2.009 178.615 176.600 0.010 0.000 0.971 307 E CA 1.865 58.285 56.400 0.034 0.000 0.821 307 E CB 0.023 29.648 29.700 -0.123 0.000 0.777 307 E HN 0.184 nan 8.360 nan 0.000 0.460 308 T N -3.168 111.389 114.554 0.004 0.000 2.990 308 T HA 0.133 4.486 4.350 0.004 0.000 0.249 308 T C 0.393 175.055 174.700 -0.064 0.000 1.039 308 T CA 0.588 62.672 62.100 -0.027 0.000 1.036 308 T CB 0.239 69.095 68.868 -0.020 0.000 0.994 308 T HN 0.097 nan 8.240 nan 0.000 0.489 309 D N -0.102 120.231 120.400 -0.112 0.000 2.837 309 D HA -0.125 4.517 4.640 0.004 0.000 0.195 309 D C -0.086 176.117 176.300 -0.161 0.000 1.033 309 D CA 0.814 54.707 54.000 -0.179 0.000 1.021 309 D CB -2.050 38.661 40.800 -0.147 0.000 1.101 309 D HN 0.483 nan 8.370 nan 0.000 0.431 310 V N 1.313 121.155 119.914 -0.120 0.000 2.486 310 V HA 0.004 4.127 4.120 0.004 0.000 0.290 310 V C 0.891 176.897 176.094 -0.147 0.000 0.991 310 V CA 0.356 62.587 62.300 -0.115 0.000 1.142 310 V CB 0.678 32.447 31.823 -0.091 0.000 0.926 310 V HN 0.021 nan 8.190 nan 0.000 0.472 311 V N 7.774 127.600 119.914 -0.147 0.000 2.370 311 V HA 0.436 4.559 4.120 0.004 0.000 0.279 311 V C 0.133 176.137 176.094 -0.151 0.000 1.029 311 V CA -0.396 61.812 62.300 -0.152 0.000 0.870 311 V CB 1.430 33.170 31.823 -0.137 0.000 0.984 311 V HN 0.616 nan 8.190 nan 0.000 0.451 312 L N 3.823 124.928 121.223 -0.198 0.000 2.334 312 L HA 0.682 5.024 4.340 0.004 0.000 0.270 312 L C 0.140 176.971 176.870 -0.066 0.000 1.018 312 L CA -0.427 54.272 54.840 -0.234 0.000 0.811 312 L CB 2.069 43.740 42.059 -0.647 0.000 1.271 312 L HN 0.507 nan 8.230 nan 0.000 0.443 313 T N 0.000 114.610 114.554 0.094 0.000 2.786 313 T HA 0.204 4.557 4.350 0.004 0.000 0.283 313 T C -0.868 174.062 174.700 0.382 0.000 0.992 313 T CA -0.483 61.729 62.100 0.187 0.000 0.954 313 T CB 1.309 70.190 68.868 0.022 0.000 0.934 313 T HN 0.445 nan 8.240 nan 0.000 0.440 314 D N 2.402 123.038 120.400 0.392 0.000 2.280 314 D HA 0.235 4.878 4.640 0.004 0.000 0.236 314 D C 0.842 177.352 176.300 0.349 0.000 1.082 314 D CA -0.360 53.831 54.000 0.317 0.000 0.834 314 D CB 1.586 42.578 40.800 0.321 0.000 1.100 314 D HN 0.614 nan 8.370 nan 0.000 0.486 315 T N 1.094 115.766 114.554 0.198 0.000 2.971 315 T HA -0.026 4.327 4.350 0.004 0.000 0.252 315 T C 1.859 176.478 174.700 -0.135 0.000 1.022 315 T CA -0.240 61.909 62.100 0.081 0.000 0.980 315 T CB 0.128 69.060 68.868 0.106 0.000 1.044 315 T HN 0.254 nan 8.240 nan 0.000 0.501 316 L N 3.134 124.312 121.223 -0.075 0.000 2.131 316 L HA -0.090 4.252 4.340 0.004 0.000 0.210 316 L C 2.597 179.304 176.870 -0.272 0.000 1.092 316 L CA 1.858 56.634 54.840 -0.107 0.000 0.759 316 L CB -0.864 41.194 42.059 -0.000 0.000 0.903 316 L HN 0.567 nan 8.230 nan 0.000 0.435 317 H N -0.965 117.786 119.070 -0.533 0.000 2.518 317 H HA -0.160 4.399 4.556 0.005 0.000 0.292 317 H C 1.779 176.809 175.328 -0.496 0.000 1.068 317 H CA 1.482 56.882 56.048 -1.080 0.000 1.275 317 H CB -0.695 28.447 29.762 -1.032 0.000 1.375 317 H HN 0.458 nan 8.280 nan 0.000 0.563 318 L N 0.439 121.134 121.223 -0.879 0.000 2.465 318 L HA -0.027 4.316 4.340 0.004 0.000 0.224 318 L C 1.493 178.193 176.870 -0.283 0.000 1.145 318 L CA 0.593 55.097 54.840 -0.559 0.000 0.834 318 L CB -0.054 41.701 42.059 -0.507 0.000 0.944 318 L HN 0.045 nan 8.230 nan 0.000 0.451 319 K N -0.083 120.182 120.400 -0.224 0.000 2.500 319 K HA 0.160 4.483 4.320 0.004 0.000 0.206 319 K C 0.465 177.036 176.600 -0.049 0.000 1.034 319 K CA 0.089 56.314 56.287 -0.103 0.000 1.179 319 K CB 0.478 32.942 32.500 -0.060 0.000 0.884 319 K HN 0.037 nan 8.250 nan 0.000 0.493 320 S N 0.984 116.636 115.700 -0.080 0.000 2.498 320 S HA 0.207 4.680 4.470 0.004 0.000 0.324 320 S C 0.947 175.548 174.600 0.001 0.000 1.071 320 S CA -0.508 57.694 58.200 0.004 0.000 1.113 320 S CB 0.833 64.052 63.200 0.031 0.000 0.976 320 S HN 0.320 nan 8.310 nan 0.000 0.462 321 T N 3.296 117.862 114.554 0.020 0.000 3.039 321 T HA 0.304 4.657 4.350 0.004 0.000 0.250 321 T C 0.903 175.619 174.700 0.027 0.000 1.052 321 T CA -0.109 62.000 62.100 0.016 0.000 1.125 321 T CB -0.458 68.419 68.868 0.014 0.000 0.908 321 T HN 0.533 nan 8.240 nan 0.000 0.473 322 L N 2.103 123.349 121.223 0.038 0.000 2.483 322 L HA 0.212 4.554 4.340 0.004 0.000 0.276 322 L C 0.627 177.523 176.870 0.043 0.000 1.213 322 L CA 0.005 54.867 54.840 0.037 0.000 0.843 322 L CB 0.317 42.398 42.059 0.037 0.000 1.107 322 L HN 0.317 nan 8.230 nan 0.000 0.487 323 E N 0.098 120.319 120.200 0.034 0.000 2.314 323 E HA 0.124 4.476 4.350 0.004 0.000 0.262 323 E C 0.500 177.122 176.600 0.038 0.000 1.093 323 E CA 0.128 56.549 56.400 0.036 0.000 0.908 323 E CB 1.214 30.931 29.700 0.028 0.000 1.091 323 E HN 0.719 nan 8.360 nan 0.000 0.425 324 T N -2.259 112.319 114.554 0.041 0.000 3.023 324 T HA 0.281 4.634 4.350 0.004 0.000 0.249 324 T C 1.327 176.045 174.700 0.031 0.000 1.050 324 T CA 0.437 62.561 62.100 0.039 0.000 1.088 324 T CB 0.440 69.340 68.868 0.052 0.000 0.946 324 T HN 0.738 nan 8.240 nan 0.000 0.480 325 G N 0.478 109.296 108.800 0.031 0.000 2.307 325 G HA2 -0.204 3.758 3.960 0.004 0.000 0.210 325 G HA3 -0.204 3.758 3.960 0.004 0.000 0.210 325 G C 0.298 175.219 174.900 0.035 0.000 1.005 325 G CA -0.277 44.841 45.100 0.031 0.000 0.634 325 G HN 0.735 nan 8.290 nan 0.000 0.496 326 C N 2.388 121.709 119.300 0.035 0.000 2.604 326 C HA 0.771 5.233 4.460 0.004 0.000 0.396 326 C C 1.202 176.211 174.990 0.032 0.000 1.282 326 C CA 0.774 59.811 59.018 0.033 0.000 2.292 326 C CB 0.611 28.369 27.740 0.030 0.000 2.633 326 C HN 0.949 nan 8.230 nan 0.000 0.620 327 T N -0.753 113.820 114.554 0.032 0.000 2.742 327 T HA 0.405 4.758 4.350 0.004 0.000 0.282 327 T C 0.397 175.089 174.700 -0.014 0.000 1.025 327 T CA -0.553 61.564 62.100 0.028 0.000 1.020 327 T CB 0.933 69.845 68.868 0.073 0.000 1.317 327 T HN 0.525 nan 8.240 nan 0.000 0.538 328 E N -0.465 119.688 120.200 -0.079 0.000 2.347 328 E HA 0.027 4.379 4.350 0.004 0.000 0.196 328 E C 1.327 177.757 176.600 -0.284 0.000 1.008 328 E CA 1.178 57.454 56.400 -0.206 0.000 0.852 328 E CB -0.318 29.201 29.700 -0.302 0.000 0.783 328 E HN 0.759 nan 8.360 nan 0.000 0.505 329 H N -1.168 117.904 119.070 0.004 0.000 2.604 329 H HA 0.380 4.939 4.556 0.004 0.000 0.273 329 H C -0.025 175.304 175.328 0.003 0.000 0.971 329 H CA 0.010 56.060 56.048 0.003 0.000 1.249 329 H CB 1.018 30.782 29.762 0.004 0.000 1.449 329 H HN 0.010 nan 8.280 nan 0.000 0.512 330 I N 0.420 121.053 120.570 0.104 0.000 2.533 330 I HA 0.244 4.417 4.170 0.004 0.000 0.290 330 I C -1.239 174.900 176.117 0.037 0.000 1.056 330 I CA -0.949 60.389 61.300 0.064 0.000 1.057 330 I CB 1.460 39.499 38.000 0.065 0.000 1.240 330 I HN 0.138 nan 8.210 nan 0.000 0.423 331 C N 7.859 127.174 119.300 0.025 0.000 2.307 331 C HA 0.516 4.978 4.460 0.004 0.000 0.340 331 C C 0.825 175.832 174.990 0.027 0.000 1.275 331 C CA -0.508 58.521 59.018 0.019 0.000 1.811 331 C CB 0.252 27.994 27.740 0.003 0.000 2.372 331 C HN 0.850 nan 8.230 nan 0.000 0.531 332 M N 4.791 124.411 119.600 0.034 0.000 2.484 332 M HA 0.189 4.671 4.480 0.004 0.000 0.307 332 M C 1.890 178.223 176.300 0.055 0.000 1.149 332 M CA 0.120 55.446 55.300 0.043 0.000 0.972 332 M CB -0.041 32.584 32.600 0.042 0.000 1.400 332 M HN 0.998 nan 8.290 nan 0.000 0.508 333 G N 1.531 110.363 108.800 0.053 0.000 2.532 333 G HA2 -0.252 3.711 3.960 0.004 0.000 0.222 333 G HA3 -0.252 3.711 3.960 0.004 0.000 0.222 333 G C 1.410 176.382 174.900 0.119 0.000 1.102 333 G CA 1.685 46.830 45.100 0.074 0.000 0.742 333 G HN 0.588 nan 8.290 nan 0.000 0.577 334 S N -0.465 115.299 115.700 0.107 0.000 2.554 334 S HA 0.389 4.862 4.470 0.004 0.000 0.226 334 S C 0.581 175.262 174.600 0.135 0.000 0.980 334 S CA -0.695 57.588 58.200 0.139 0.000 0.939 334 S CB 0.170 63.431 63.200 0.101 0.000 0.832 334 S HN 0.053 nan 8.310 nan 0.000 0.486 335 I N 2.550 123.189 120.570 0.115 0.000 2.416 335 I HA 0.181 4.354 4.170 0.004 0.000 0.288 335 I C 1.620 177.825 176.117 0.146 0.000 1.051 335 I CA -0.206 61.159 61.300 0.108 0.000 1.375 335 I CB 0.773 38.818 38.000 0.074 0.000 1.407 335 I HN 0.008 nan 8.210 nan 0.000 0.516 336 V N 7.146 127.163 119.914 0.171 0.000 2.358 336 V HA -0.144 3.979 4.120 0.004 0.000 0.246 336 V C 1.171 177.348 176.094 0.137 0.000 1.047 336 V CA 1.462 63.904 62.300 0.237 0.000 1.035 336 V CB -0.268 31.705 31.823 0.251 0.000 0.658 336 V HN 0.540 nan 8.190 nan 0.000 0.452 337 L N 2.383 123.661 121.223 0.091 0.000 2.435 337 L HA 0.367 4.709 4.340 0.004 0.000 0.253 337 L C -1.771 175.122 176.870 0.038 0.000 1.087 337 L CA -1.173 53.698 54.840 0.050 0.000 0.950 337 L CB 0.864 42.950 42.059 0.045 0.000 1.304 337 L HN 0.287 nan 8.230 nan 0.000 0.453 349 R N 3.514 124.015 120.500 0.002 0.000 2.441 349 R HA 0.609 4.952 4.340 0.004 0.000 0.284 349 R C 0.154 176.468 176.300 0.023 0.000 1.070 349 R CA -0.108 55.999 56.100 0.013 0.000 1.047 349 R CB 1.385 31.694 30.300 0.014 0.000 1.016 349 R HN 0.837 nan 8.270 nan 0.000 0.477 350 T N 2.244 116.815 114.554 0.028 0.000 2.860 350 T HA 0.061 4.413 4.350 0.004 0.000 0.299 350 T C 1.288 176.018 174.700 0.050 0.000 1.045 350 T CA -0.602 61.518 62.100 0.033 0.000 1.071 350 T CB 0.936 69.822 68.868 0.030 0.000 0.985 350 T HN 0.451 nan 8.240 nan 0.000 0.537 351 K N 0.989 121.419 120.400 0.051 0.000 2.059 351 K HA -0.246 4.077 4.320 0.004 0.000 0.212 351 K C 2.013 178.661 176.600 0.079 0.000 1.050 351 K CA 2.039 58.367 56.287 0.068 0.000 0.927 351 K CB -0.343 32.184 32.500 0.045 0.000 0.714 351 K HN 0.749 nan 8.250 nan 0.000 0.447 352 D N 1.337 121.771 120.400 0.057 0.000 2.160 352 D HA -0.257 4.385 4.640 0.004 0.000 0.189 352 D C 2.070 178.415 176.300 0.075 0.000 1.003 352 D CA 2.315 56.349 54.000 0.057 0.000 0.846 352 D CB -0.054 40.769 40.800 0.038 0.000 0.949 352 D HN 0.436 nan 8.370 nan 0.000 0.446 353 Q N -0.879 118.959 119.800 0.065 0.000 2.331 353 Q HA -0.026 4.317 4.340 0.004 0.000 0.203 353 Q C 2.213 178.259 176.000 0.075 0.000 0.944 353 Q CA 0.226 56.066 55.803 0.061 0.000 0.892 353 Q CB -0.211 28.553 28.738 0.043 0.000 0.983 353 Q HN 0.363 nan 8.270 nan 0.000 0.482 354 L N 0.695 121.977 121.223 0.098 0.000 1.988 354 L HA -0.042 4.300 4.340 0.004 0.000 0.207 354 L C 2.198 179.145 176.870 0.128 0.000 1.071 354 L CA 1.651 56.564 54.840 0.123 0.000 0.744 354 L CB -0.951 41.198 42.059 0.151 0.000 0.893 354 L HN 0.216 nan 8.230 nan 0.000 0.433 355 F N 1.495 121.459 119.950 0.023 0.000 2.120 355 F HA -0.164 4.366 4.527 0.005 0.000 0.300 355 F C -0.579 175.223 175.800 0.004 0.000 1.095 355 F CA 1.846 59.837 58.000 -0.015 0.000 1.249 355 F CB -1.614 37.364 39.000 -0.036 0.000 0.995 355 F HN 0.200 nan 8.300 nan 0.000 0.480 356 P HA -0.199 nan 4.420 nan 0.000 0.215 356 P C 2.089 179.327 177.300 -0.102 0.000 1.153 356 P CA 1.792 64.848 63.100 -0.074 0.000 0.853 356 P CB -0.244 31.474 31.700 0.030 0.000 0.788 357 L N -0.947 120.255 121.223 -0.035 0.000 2.093 357 L HA -0.099 4.244 4.340 0.004 0.000 0.208 357 L C 2.720 179.616 176.870 0.042 0.000 1.085 357 L CA 1.447 56.300 54.840 0.022 0.000 0.755 357 L CB -1.161 40.928 42.059 0.051 0.000 0.904 357 L HN -0.068 nan 8.230 nan 0.000 0.435 358 A N -0.002 122.787 122.820 -0.053 0.000 1.855 358 A HA -0.222 4.101 4.320 0.004 0.000 0.215 358 A C 2.401 179.891 177.584 -0.157 0.000 1.191 358 A CA 1.686 53.685 52.037 -0.062 0.000 0.613 358 A CB -0.436 18.328 19.000 -0.394 0.000 0.829 358 A HN 0.258 nan 8.150 nan 0.000 0.442 359 K N -0.221 119.884 120.400 -0.493 0.000 2.020 359 K HA -0.242 4.081 4.320 0.004 0.000 0.212 359 K C 2.001 178.545 176.600 -0.094 0.000 1.050 359 K CA 2.014 58.055 56.287 -0.411 0.000 0.929 359 K CB -0.241 31.927 32.500 -0.553 0.000 0.714 359 K HN 0.640 nan 8.250 nan 0.000 0.443 360 E N -0.435 119.746 120.200 -0.030 0.000 2.058 360 E HA -0.224 4.128 4.350 0.004 0.000 0.194 360 E C 1.886 178.559 176.600 0.121 0.000 0.997 360 E CA 1.592 58.028 56.400 0.060 0.000 0.801 360 E CB -0.261 29.482 29.700 0.072 0.000 0.746 360 E HN 0.338 nan 8.360 nan 0.000 0.450 361 F N 1.320 121.292 119.950 0.037 0.000 2.102 361 F HA -0.152 4.378 4.527 0.004 0.000 0.298 361 F C 1.849 177.729 175.800 0.134 0.000 1.105 361 F CA 1.339 59.396 58.000 0.095 0.000 1.239 361 F CB -0.144 38.920 39.000 0.108 0.000 0.991 361 F HN -0.097 nan 8.300 nan 0.000 0.474 362 L N -0.086 121.039 121.223 -0.162 0.000 2.313 362 L HA -0.110 4.233 4.340 0.004 0.000 0.214 362 L C 1.897 178.805 176.870 0.064 0.000 1.119 362 L CA 0.706 55.479 54.840 -0.112 0.000 0.809 362 L CB -0.776 41.350 42.059 0.112 0.000 0.933 362 L HN 0.079 nan 8.230 nan 0.000 0.449 363 D N 0.072 120.537 120.400 0.108 0.000 2.117 363 D HA -0.169 4.474 4.640 0.004 0.000 0.198 363 D C 2.244 178.617 176.300 0.121 0.000 0.982 363 D CA 1.056 55.197 54.000 0.236 0.000 0.828 363 D CB -0.082 40.968 40.800 0.418 0.000 0.967 363 D HN 0.377 nan 8.370 nan 0.000 0.464 364 Q N -0.541 119.255 119.800 -0.007 0.000 2.050 364 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 364 Q C 2.082 177.917 176.000 -0.275 0.000 0.980 364 Q CA 1.096 56.855 55.803 -0.073 0.000 0.840 364 Q CB -0.275 28.465 28.738 0.004 0.000 0.898 364 Q HN 0.360 nan 8.270 nan 0.000 0.424 365 Y N 0.115 120.004 120.300 -0.685 0.000 2.097 365 Y HA -0.321 4.232 4.550 0.004 0.000 0.282 365 Y C 1.772 177.213 175.900 -0.765 0.000 1.152 365 Y CA 1.650 59.079 58.100 -1.118 0.000 1.136 365 Y CB -0.507 37.234 38.460 -1.199 0.000 0.975 365 Y HN 0.091 nan 8.280 nan 0.000 0.498 366 Y N -0.171 119.754 120.300 -0.625 0.000 2.181 366 Y HA -0.248 4.305 4.550 0.004 0.000 0.288 366 Y C 2.863 178.510 175.900 -0.422 0.000 1.146 366 Y CA 1.878 59.574 58.100 -0.673 0.000 1.164 366 Y CB -0.734 37.082 38.460 -1.074 0.000 0.982 366 Y HN 0.088 nan 8.280 nan 0.000 0.515 367 S N -0.367 115.292 115.700 -0.067 0.000 2.368 367 S HA -0.300 4.173 4.470 0.004 0.000 0.226 367 S C 2.317 176.813 174.600 -0.173 0.000 1.044 367 S CA 1.794 59.959 58.200 -0.060 0.000 1.062 367 S CB -0.828 62.322 63.200 -0.083 0.000 0.931 367 S HN 0.674 nan 8.310 nan 0.000 0.440 368 S N 2.444 117.977 115.700 -0.279 0.000 2.370 368 S HA -0.120 4.353 4.470 0.004 0.000 0.226 368 S C 1.740 176.171 174.600 -0.281 0.000 1.033 368 S CA 1.430 59.493 58.200 -0.229 0.000 1.011 368 S CB -0.907 62.148 63.200 -0.242 0.000 0.852 368 S HN 0.704 nan 8.310 nan 0.000 0.457 369 I N -2.677 117.589 120.570 -0.506 0.000 3.735 369 I HA 0.354 4.527 4.170 0.004 0.000 0.310 369 I C 0.120 176.097 176.117 -0.233 0.000 1.270 369 I CA -0.225 60.830 61.300 -0.409 0.000 1.207 369 I CB -0.300 37.338 38.000 -0.602 0.000 1.013 369 I HN -0.065 nan 8.210 nan 0.000 0.452 370 K N 1.728 122.027 120.400 -0.167 0.000 3.192 370 K HA -0.136 4.186 4.320 0.004 0.000 0.278 370 K C -0.018 176.569 176.600 -0.023 0.000 1.164 370 K CA 0.503 56.749 56.287 -0.069 0.000 0.816 370 K CB -1.495 30.975 32.500 -0.050 0.000 1.256 370 K HN 0.530 nan 8.250 nan 0.000 0.497 371 R N -0.132 120.359 120.500 -0.016 0.000 2.700 371 R HA 0.192 4.535 4.340 0.004 0.000 0.399 371 R C 0.024 176.399 176.300 0.124 0.000 1.115 371 R CA -0.439 55.712 56.100 0.085 0.000 1.058 371 R CB -0.167 30.220 30.300 0.146 0.000 1.389 371 R HN 0.101 nan 8.270 nan 0.000 0.582 372 F N 1.231 121.163 119.950 -0.030 0.000 2.502 372 F HA 0.284 4.814 4.527 0.005 0.000 0.371 372 F C 1.330 177.210 175.800 0.135 0.000 1.083 372 F CA 1.476 59.475 58.000 -0.001 0.000 1.174 372 F CB 0.605 39.588 39.000 -0.028 0.000 1.096 372 F HN 0.541 nan 8.300 nan 0.000 0.545 373 G N 2.856 111.645 108.800 -0.018 0.000 2.195 373 G HA2 -0.267 3.695 3.960 0.004 0.000 0.224 373 G HA3 -0.267 3.695 3.960 0.004 0.000 0.224 373 G C 0.336 175.195 174.900 -0.069 0.000 0.990 373 G CA 0.061 45.100 45.100 -0.101 0.000 0.639 373 G HN 1.041 nan 8.290 nan 0.000 0.514 374 S N -0.052 115.642 115.700 -0.011 0.000 2.617 374 S HA 0.458 4.931 4.470 0.004 0.000 0.255 374 S C 1.391 175.943 174.600 -0.080 0.000 1.318 374 S CA 0.647 58.835 58.200 -0.020 0.000 0.978 374 S CB 1.400 64.620 63.200 0.033 0.000 0.961 374 S HN 0.305 nan 8.310 nan 0.000 0.582 375 K N 0.414 120.783 120.400 -0.052 0.000 2.026 375 K HA -0.126 4.197 4.320 0.004 0.000 0.208 375 K C 2.426 178.981 176.600 -0.075 0.000 1.048 375 K CA 1.339 57.587 56.287 -0.065 0.000 0.929 375 K CB -0.937 31.544 32.500 -0.032 0.000 0.713 375 K HN 0.737 nan 8.250 nan 0.000 0.439 376 A N 0.746 123.552 122.820 -0.023 0.000 1.865 376 A HA -0.253 4.070 4.320 0.004 0.000 0.217 376 A C 2.013 179.514 177.584 -0.137 0.000 1.191 376 A CA 1.896 53.947 52.037 0.024 0.000 0.623 376 A CB -1.143 17.959 19.000 0.171 0.000 0.826 376 A HN 0.565 nan 8.150 nan 0.000 0.444 377 H N -1.303 117.383 119.070 -0.640 0.000 2.255 377 H HA -0.222 4.337 4.556 0.004 0.000 0.290 377 H C 2.158 177.098 175.328 -0.646 0.000 1.087 377 H CA 1.982 57.251 56.048 -1.299 0.000 1.213 377 H CB -0.099 29.002 29.762 -1.103 0.000 1.349 377 H HN 0.337 nan 8.280 nan 0.000 0.487 378 M N 0.694 120.013 119.600 -0.467 0.000 2.086 378 M HA -0.158 4.325 4.480 0.004 0.000 0.261 378 M C 1.805 177.967 176.300 -0.229 0.000 1.067 378 M CA 1.247 56.309 55.300 -0.396 0.000 1.116 378 M CB -0.905 31.517 32.600 -0.296 0.000 1.348 378 M HN 0.333 nan 8.290 nan 0.000 0.407 379 D N -0.413 119.893 120.400 -0.157 0.000 2.221 379 D HA -0.161 4.482 4.640 0.004 0.000 0.204 379 D C 2.137 178.404 176.300 -0.054 0.000 0.982 379 D CA 1.018 54.968 54.000 -0.083 0.000 0.857 379 D CB -0.229 40.544 40.800 -0.045 0.000 0.934 379 D HN 0.174 nan 8.370 nan 0.000 0.475 380 R N 0.426 120.886 120.500 -0.067 0.000 2.100 380 R HA 0.105 4.447 4.340 0.004 0.000 0.220 380 R C 2.196 178.499 176.300 0.004 0.000 1.091 380 R CA 0.613 56.718 56.100 0.009 0.000 0.986 380 R CB -0.641 29.713 30.300 0.090 0.000 0.888 380 R HN 0.141 nan 8.270 nan 0.000 0.444 381 L N 0.474 121.662 121.223 -0.058 0.000 2.012 381 L HA -0.158 4.185 4.340 0.004 0.000 0.210 381 L C 2.404 179.323 176.870 0.081 0.000 1.073 381 L CA 1.903 56.757 54.840 0.022 0.000 0.748 381 L CB -0.634 41.387 42.059 -0.062 0.000 0.891 381 L HN 0.256 nan 8.230 nan 0.000 0.431 382 E N 0.707 120.894 120.200 -0.021 0.000 2.049 382 E HA -0.302 4.050 4.350 0.004 0.000 0.198 382 E C 2.056 178.643 176.600 -0.022 0.000 1.007 382 E CA 1.875 58.249 56.400 -0.044 0.000 0.809 382 E CB -0.136 29.526 29.700 -0.064 0.000 0.749 382 E HN 0.378 nan 8.360 nan 0.000 0.450 383 E N -0.632 119.568 120.200 -0.000 0.000 2.058 383 E HA -0.187 4.166 4.350 0.004 0.000 0.194 383 E C 2.078 178.696 176.600 0.031 0.000 0.997 383 E CA 1.591 58.002 56.400 0.018 0.000 0.801 383 E CB 0.026 29.750 29.700 0.039 0.000 0.746 383 E HN 0.226 nan 8.360 nan 0.000 0.450 384 V N 1.550 121.486 119.914 0.036 0.000 2.261 384 V HA -0.300 3.822 4.120 0.004 0.000 0.246 384 V C 2.322 178.449 176.094 0.054 0.000 1.047 384 V CA 2.057 64.354 62.300 -0.006 0.000 1.015 384 V CB -0.872 30.864 31.823 -0.145 0.000 0.642 384 V HN 0.429 nan 8.190 nan 0.000 0.446 385 N N -0.119 118.649 118.700 0.114 0.000 2.089 385 N HA -0.315 4.428 4.740 0.004 0.000 0.198 385 N C 1.979 177.405 175.510 -0.141 0.000 1.017 385 N CA 2.043 54.951 53.050 -0.237 0.000 0.880 385 N CB -0.077 38.119 38.487 -0.484 0.000 1.042 385 N HN 0.472 nan 8.380 nan 0.000 0.446 386 K N 0.524 120.878 120.400 -0.075 0.000 2.062 386 K HA -0.124 4.199 4.320 0.004 0.000 0.205 386 K C 1.971 178.568 176.600 -0.006 0.000 1.051 386 K CA 0.878 57.136 56.287 -0.049 0.000 0.941 386 K CB -0.091 32.389 32.500 -0.033 0.000 0.719 386 K HN 0.297 nan 8.250 nan 0.000 0.440 387 E N 0.953 121.171 120.200 0.030 0.000 2.072 387 E HA -0.163 4.189 4.350 0.004 0.000 0.191 387 E C 1.962 178.610 176.600 0.080 0.000 0.985 387 E CA 0.895 57.337 56.400 0.070 0.000 0.801 387 E CB 0.051 29.825 29.700 0.122 0.000 0.750 387 E HN 0.213 nan 8.360 nan 0.000 0.452 388 I N 0.751 121.373 120.570 0.087 0.000 2.142 388 I HA -0.262 3.910 4.170 0.004 0.000 0.240 388 I C 2.599 178.742 176.117 0.044 0.000 1.078 388 I CA 1.506 62.866 61.300 0.100 0.000 1.343 388 I CB -0.366 37.715 38.000 0.135 0.000 1.046 388 I HN 0.179 nan 8.210 nan 0.000 0.405 389 E N 0.663 120.861 120.200 -0.004 0.000 2.118 389 E HA -0.247 4.105 4.350 0.004 0.000 0.195 389 E C 2.186 178.783 176.600 -0.005 0.000 0.992 389 E CA 1.953 58.339 56.400 -0.023 0.000 0.804 389 E CB -0.066 29.597 29.700 -0.062 0.000 0.741 389 E HN 0.298 nan 8.360 nan 0.000 0.458 390 S N -1.674 114.029 115.700 0.005 0.000 2.356 390 S HA -0.054 4.419 4.470 0.004 0.000 0.219 390 S C 1.922 176.532 174.600 0.018 0.000 1.036 390 S CA 1.484 59.690 58.200 0.009 0.000 0.965 390 S CB -0.307 62.900 63.200 0.010 0.000 0.864 390 S HN 0.575 nan 8.310 nan 0.000 0.471 391 T N -2.674 111.899 114.554 0.032 0.000 3.023 391 T HA 0.291 4.643 4.350 0.004 0.000 0.253 391 T C 0.897 175.619 174.700 0.036 0.000 1.038 391 T CA 1.088 63.207 62.100 0.032 0.000 0.962 391 T CB 0.173 69.064 68.868 0.038 0.000 1.018 391 T HN 0.393 nan 8.240 nan 0.000 0.521 392 S N -0.547 115.182 115.700 0.048 0.000 2.929 392 S HA -0.194 4.279 4.470 0.004 0.000 0.271 392 S C 0.345 174.994 174.600 0.083 0.000 1.295 392 S CA 1.635 59.870 58.200 0.057 0.000 1.277 392 S CB -1.899 61.323 63.200 0.035 0.000 1.557 392 S HN 0.984 nan 8.310 nan 0.000 0.666 393 T N -0.774 113.837 114.554 0.096 0.000 2.676 393 T HA 0.781 5.134 4.350 0.004 0.000 0.269 393 T C -1.433 173.414 174.700 0.246 0.000 0.952 393 T CA 0.119 62.290 62.100 0.118 0.000 1.040 393 T CB 1.501 70.374 68.868 0.008 0.000 1.352 393 T HN 0.996 nan 8.240 nan 0.000 0.554 394 Y N -0.700 119.609 120.300 0.015 0.000 2.641 394 Y HA 0.696 5.249 4.550 0.004 0.000 0.333 394 Y C -1.371 174.547 175.900 0.030 0.000 1.174 394 Y CA -1.298 56.823 58.100 0.035 0.000 1.057 394 Y CB 0.941 39.442 38.460 0.069 0.000 1.322 394 Y HN 0.303 nan 8.280 nan 0.000 0.457 395 Q N 3.134 122.984 119.800 0.082 0.000 2.257 395 Q HA 0.451 4.793 4.340 0.004 0.000 0.255 395 Q C -0.775 175.287 176.000 0.103 0.000 0.920 395 Q CA -0.663 55.147 55.803 0.012 0.000 0.927 395 Q CB 2.469 31.237 28.738 0.050 0.000 1.229 395 Q HN 0.799 nan 8.270 nan 0.000 0.433 396 L N 2.711 123.952 121.223 0.029 0.000 2.380 396 L HA 0.188 4.531 4.340 0.004 0.000 0.273 396 L C 0.835 177.745 176.870 0.067 0.000 1.138 396 L CA -0.518 54.381 54.840 0.098 0.000 0.832 396 L CB 0.319 42.405 42.059 0.046 0.000 1.124 396 L HN 0.220 nan 8.230 nan 0.000 0.454 397 K N 1.923 122.362 120.400 0.066 0.000 2.380 397 K HA -0.031 4.292 4.320 0.004 0.000 0.267 397 K C 0.532 177.122 176.600 -0.017 0.000 0.990 397 K CA -0.155 56.143 56.287 0.020 0.000 0.946 397 K CB 0.524 33.025 32.500 0.003 0.000 0.937 397 K HN 0.479 nan 8.250 nan 0.000 0.491 398 D N 0.935 121.325 120.400 -0.017 0.000 2.160 398 D HA -0.211 4.431 4.640 0.004 0.000 0.189 398 D C 1.732 178.010 176.300 -0.036 0.000 1.003 398 D CA 2.686 56.668 54.000 -0.030 0.000 0.846 398 D CB -0.500 40.291 40.800 -0.015 0.000 0.949 398 D HN 0.775 nan 8.370 nan 0.000 0.446 399 T N -1.420 113.111 114.554 -0.039 0.000 2.833 399 T HA -0.141 4.212 4.350 0.004 0.000 0.269 399 T C 1.731 176.372 174.700 -0.097 0.000 1.054 399 T CA 1.314 63.398 62.100 -0.028 0.000 1.135 399 T CB -0.321 68.545 68.868 -0.003 0.000 0.869 399 T HN 0.270 nan 8.240 nan 0.000 0.466 400 E N 0.537 120.607 120.200 -0.216 0.000 2.112 400 E HA 0.117 4.470 4.350 0.004 0.000 0.190 400 E C 2.040 178.702 176.600 0.103 0.000 0.979 400 E CA 0.442 56.729 56.400 -0.189 0.000 0.814 400 E CB -0.219 29.405 29.700 -0.127 0.000 0.762 400 E HN 0.275 nan 8.360 nan 0.000 0.460 401 L N 1.264 122.480 121.223 -0.012 0.000 1.989 401 L HA -0.188 4.155 4.340 0.004 0.000 0.211 401 L C 2.100 178.937 176.870 -0.055 0.000 1.071 401 L CA 1.589 56.365 54.840 -0.106 0.000 0.749 401 L CB -0.276 41.677 42.059 -0.176 0.000 0.890 401 L HN 0.115 nan 8.230 nan 0.000 0.431 402 I N -1.696 118.871 120.570 -0.005 0.000 2.118 402 I HA -0.392 3.781 4.170 0.004 0.000 0.241 402 I C 2.412 178.614 176.117 0.142 0.000 1.070 402 I CA 2.006 63.325 61.300 0.032 0.000 1.327 402 I CB -0.511 37.513 38.000 0.039 0.000 1.034 402 I HN 0.380 nan 8.210 nan 0.000 0.405 403 Y N 1.491 121.862 120.300 0.118 0.000 2.224 403 Y HA -0.177 4.376 4.550 0.004 0.000 0.289 403 Y C 2.319 178.394 175.900 0.291 0.000 1.146 403 Y CA 1.620 59.869 58.100 0.248 0.000 1.182 403 Y CB -0.654 37.969 38.460 0.272 0.000 0.983 403 Y HN 0.084 nan 8.280 nan 0.000 0.524 404 G N -0.185 108.753 108.800 0.230 0.000 2.402 404 G HA2 -0.206 3.757 3.960 0.004 0.000 0.216 404 G HA3 -0.206 3.757 3.960 0.004 0.000 0.216 404 G C 1.784 176.628 174.900 -0.093 0.000 1.162 404 G CA 0.822 45.958 45.100 0.060 0.000 0.777 404 G HN 0.591 nan 8.290 nan 0.000 0.539 405 A N 1.027 123.793 122.820 -0.091 0.000 1.873 405 A HA 0.024 4.347 4.320 0.004 0.000 0.215 405 A C 2.282 179.899 177.584 0.055 0.000 1.186 405 A CA 1.906 53.881 52.037 -0.103 0.000 0.616 405 A CB -0.405 18.551 19.000 -0.073 0.000 0.823 405 A HN 0.325 nan 8.150 nan 0.000 0.442 406 K N -1.029 119.455 120.400 0.139 0.000 2.032 406 K HA -0.274 4.049 4.320 0.004 0.000 0.218 406 K C 1.962 178.646 176.600 0.139 0.000 1.054 406 K CA 2.250 58.696 56.287 0.265 0.000 0.941 406 K CB -0.532 32.150 32.500 0.302 0.000 0.720 406 K HN 0.652 nan 8.250 nan 0.000 0.449 407 H N -0.148 118.839 119.070 -0.138 0.000 2.457 407 H HA -0.007 4.552 4.556 0.004 0.000 0.294 407 H C 1.928 177.136 175.328 -0.200 0.000 1.064 407 H CA 1.216 57.092 56.048 -0.287 0.000 1.330 407 H CB -0.160 29.324 29.762 -0.464 0.000 1.395 407 H HN 0.343 nan 8.280 nan 0.000 0.541 408 A N 0.470 123.220 122.820 -0.118 0.000 1.858 408 A HA -0.212 4.110 4.320 0.004 0.000 0.216 408 A C 2.086 179.693 177.584 0.039 0.000 1.190 408 A CA 1.479 53.343 52.037 -0.288 0.000 0.617 408 A CB -1.108 17.340 19.000 -0.919 0.000 0.827 408 A HN 0.606 nan 8.150 nan 0.000 0.443 409 W N 1.016 122.334 121.300 0.031 0.000 2.333 409 W HA -0.192 4.471 4.660 0.004 0.000 0.316 409 W C 2.393 178.897 176.519 -0.025 0.000 1.215 409 W CA 1.839 59.252 57.345 0.114 0.000 1.278 409 W CB -0.765 28.745 29.460 0.082 0.000 1.154 409 W HN 0.384 nan 8.180 nan 0.000 0.486 410 R N 0.235 120.686 120.500 -0.082 0.000 2.127 410 R HA -0.180 4.163 4.340 0.004 0.000 0.238 410 R C 1.534 177.668 176.300 -0.277 0.000 1.134 410 R CA 1.799 57.618 56.100 -0.469 0.000 0.975 410 R CB -0.524 29.105 30.300 -1.118 0.000 0.865 410 R HN 0.120 nan 8.270 nan 0.000 0.447 411 N N 0.291 118.899 118.700 -0.155 0.000 2.398 411 N HA 0.021 4.764 4.740 0.004 0.000 0.188 411 N C -0.334 175.156 175.510 -0.032 0.000 1.122 411 N CA 0.579 53.568 53.050 -0.102 0.000 0.866 411 N CB 0.568 39.008 38.487 -0.080 0.000 0.970 411 N HN 0.144 nan 8.380 nan 0.000 0.462 412 A N 1.297 124.155 122.820 0.064 0.000 2.639 412 A HA 0.116 4.438 4.320 0.004 0.000 0.295 412 A C 1.422 179.027 177.584 0.034 0.000 1.443 412 A CA -0.118 51.975 52.037 0.094 0.000 1.117 412 A CB -0.383 18.743 19.000 0.211 0.000 1.098 412 A HN 0.276 nan 8.150 nan 0.000 0.552 413 S N 2.328 118.004 115.700 -0.040 0.000 2.507 413 S HA -0.114 4.359 4.470 0.004 0.000 0.235 413 S C 1.351 175.911 174.600 -0.067 0.000 0.988 413 S CA 0.859 59.028 58.200 -0.053 0.000 0.944 413 S CB -0.177 62.953 63.200 -0.117 0.000 0.762 413 S HN 0.747 nan 8.310 nan 0.000 0.526 414 R N -0.324 120.107 120.500 -0.114 0.000 2.334 414 R HA 0.285 4.627 4.340 0.004 0.000 0.220 414 R C -0.092 176.209 176.300 0.002 0.000 0.917 414 R CA -0.079 55.953 56.100 -0.112 0.000 1.073 414 R CB -0.037 30.011 30.300 -0.420 0.000 1.056 414 R HN 0.408 nan 8.270 nan 0.000 0.506 415 C N 0.557 119.855 119.300 -0.002 0.000 2.239 415 C HA 0.249 4.711 4.460 0.004 0.000 0.325 415 C C 1.790 176.749 174.990 -0.051 0.000 1.231 415 C CA -0.672 58.372 59.018 0.043 0.000 1.652 415 C CB 0.555 28.400 27.740 0.175 0.000 2.284 415 C HN 0.279 nan 8.230 nan 0.000 0.499 416 V N 5.778 125.612 119.914 -0.132 0.000 3.461 416 V HA 0.178 4.301 4.120 0.004 0.000 0.267 416 V C 1.811 177.959 176.094 0.090 0.000 1.186 416 V CA 2.145 64.281 62.300 -0.274 0.000 1.154 416 V CB -0.071 31.616 31.823 -0.228 0.000 0.802 416 V HN 1.066 nan 8.190 nan 0.000 0.474 417 G N -0.818 108.063 108.800 0.134 0.000 3.371 417 G HA2 0.059 4.021 3.960 0.004 0.000 0.248 417 G HA3 0.059 4.021 3.960 0.004 0.000 0.248 417 G C 1.275 176.252 174.900 0.129 0.000 1.161 417 G CA -0.311 44.883 45.100 0.156 0.000 0.796 417 G HN 0.425 nan 8.290 nan 0.000 0.539 418 R N -0.259 120.274 120.500 0.055 0.000 2.189 418 R HA 0.148 4.491 4.340 0.004 0.000 0.218 418 R C 2.126 177.972 176.300 -0.756 0.000 1.074 418 R CA 0.133 56.011 56.100 -0.370 0.000 0.991 418 R CB -0.196 29.994 30.300 -0.183 0.000 0.883 418 R HN 0.414 nan 8.270 nan 0.000 0.457 419 I N 1.354 121.539 120.570 -0.642 0.000 2.290 419 I HA -0.353 3.819 4.170 0.004 0.000 0.253 419 I C 1.539 177.464 176.117 -0.320 0.000 1.112 419 I CA 1.498 62.537 61.300 -0.435 0.000 1.377 419 I CB 0.123 38.077 38.000 -0.077 0.000 1.060 419 I HN 0.215 nan 8.210 nan 0.000 0.428 420 Q N 0.306 119.899 119.800 -0.344 0.000 2.451 420 Q HA -0.145 4.198 4.340 0.004 0.000 0.206 420 Q C 1.690 177.197 176.000 -0.822 0.000 0.947 420 Q CA 0.879 56.471 55.803 -0.352 0.000 0.937 420 Q CB -0.361 28.345 28.738 -0.053 0.000 1.025 420 Q HN 0.823 nan 8.270 nan 0.000 0.511 421 W N 1.264 121.815 121.300 -1.248 0.000 2.308 421 W HA -0.238 4.425 4.660 0.004 0.000 0.301 421 W C 1.409 177.563 176.519 -0.609 0.000 1.220 421 W CA 1.575 58.037 57.345 -1.471 0.000 1.240 421 W CB -1.361 27.447 29.460 -1.086 0.000 1.142 421 W HN 0.195 nan 8.180 nan 0.000 0.521 422 S N 0.819 115.632 115.700 -1.478 0.000 2.481 422 S HA -0.060 4.413 4.470 0.004 0.000 0.231 422 S C 1.530 175.843 174.600 -0.478 0.000 0.996 422 S CA 0.998 58.467 58.200 -1.218 0.000 0.942 422 S CB -0.439 61.915 63.200 -1.409 0.000 0.768 422 S HN 0.350 nan 8.310 nan 0.000 0.520 423 K N 0.412 120.633 120.400 -0.298 0.000 2.404 423 K HA 0.337 4.660 4.320 0.004 0.000 0.194 423 K C -0.102 176.544 176.600 0.077 0.000 1.023 423 K CA -0.367 55.876 56.287 -0.073 0.000 1.094 423 K CB -0.027 32.464 32.500 -0.015 0.000 0.841 423 K HN 0.278 nan 8.250 nan 0.000 0.523 424 L N 2.162 123.488 121.223 0.173 0.000 2.601 424 L HA -0.069 4.274 4.340 0.004 0.000 0.277 424 L C -0.070 176.798 176.870 -0.002 0.000 1.219 424 L CA 0.638 55.596 54.840 0.197 0.000 0.915 424 L CB 0.263 42.513 42.059 0.319 0.000 1.160 424 L HN 0.058 nan 8.230 nan 0.000 0.494 425 Q N 3.447 123.191 119.800 -0.094 0.000 2.294 425 Q HA 0.431 4.773 4.340 0.004 0.000 0.257 425 Q C -1.256 174.420 176.000 -0.541 0.000 0.955 425 Q CA -0.146 55.437 55.803 -0.366 0.000 0.936 425 Q CB 1.046 29.484 28.738 -0.499 0.000 1.188 425 Q HN 0.529 nan 8.270 nan 0.000 0.420 426 V N 5.739 125.324 119.914 -0.548 0.000 2.394 426 V HA 0.446 4.568 4.120 0.004 0.000 0.282 426 V C -0.709 175.023 176.094 -0.603 0.000 1.031 426 V CA -0.552 61.483 62.300 -0.442 0.000 0.881 426 V CB 0.699 32.383 31.823 -0.231 0.000 0.982 426 V HN 0.636 nan 8.190 nan 0.000 0.451 427 F N 2.436 122.253 119.950 -0.221 0.000 2.411 427 F HA 0.390 4.919 4.527 0.004 0.000 0.352 427 F C 0.389 176.018 175.800 -0.284 0.000 1.123 427 F CA -1.012 56.853 58.000 -0.224 0.000 1.044 427 F CB 1.285 40.164 39.000 -0.202 0.000 1.135 427 F HN 0.419 nan 8.300 nan 0.000 0.461 428 D N 3.220 123.595 120.400 -0.042 0.000 2.393 428 D HA 0.356 4.999 4.640 0.004 0.000 0.232 428 D C 0.061 176.187 176.300 -0.290 0.000 1.192 428 D CA 0.117 54.018 54.000 -0.165 0.000 0.882 428 D CB 1.164 41.913 40.800 -0.085 0.000 1.038 428 D HN 0.622 nan 8.370 nan 0.000 0.499 429 A N 4.594 127.063 122.820 -0.585 0.000 2.708 429 A HA 0.165 4.487 4.320 0.004 0.000 0.293 429 A C 1.504 178.812 177.584 -0.459 0.000 1.303 429 A CA -0.404 51.034 52.037 -0.997 0.000 0.949 429 A CB -0.020 17.886 19.000 -1.822 0.000 1.121 429 A HN 0.525 nan 8.150 nan 0.000 0.542 430 R N 0.492 120.848 120.500 -0.239 0.000 2.323 430 R HA -0.048 4.295 4.340 0.004 0.000 0.198 430 R C 0.523 176.791 176.300 -0.052 0.000 0.988 430 R CA 1.052 57.079 56.100 -0.123 0.000 1.041 430 R CB 0.102 30.370 30.300 -0.052 0.000 0.926 430 R HN 0.647 nan 8.270 nan 0.000 0.476 431 D N -0.898 119.507 120.400 0.008 0.000 2.339 431 D HA -0.046 4.597 4.640 0.004 0.000 0.217 431 D C 0.213 176.611 176.300 0.163 0.000 1.050 431 D CA -0.290 53.765 54.000 0.092 0.000 0.856 431 D CB -0.455 40.418 40.800 0.123 0.000 0.922 431 D HN -0.026 nan 8.370 nan 0.000 0.518 432 C N 1.385 120.786 119.300 0.168 0.000 2.601 432 C HA 0.473 4.936 4.460 0.004 0.000 0.409 432 C C 1.819 177.027 174.990 0.364 0.000 1.293 432 C CA 0.677 59.886 59.018 0.318 0.000 2.101 432 C CB 0.080 28.063 27.740 0.405 0.000 2.639 432 C HN 0.560 nan 8.230 nan 0.000 0.592 433 T N 0.147 114.939 114.554 0.397 0.000 2.969 433 T HA 0.261 4.614 4.350 0.004 0.000 0.258 433 T C 0.298 175.165 174.700 0.278 0.000 0.962 433 T CA 0.590 62.919 62.100 0.383 0.000 0.903 433 T CB -0.075 68.934 68.868 0.236 0.000 1.177 433 T HN 0.852 nan 8.240 nan 0.000 0.511 434 T N -1.640 113.072 114.554 0.263 0.000 2.883 434 T HA 0.801 5.154 4.350 0.004 0.000 0.296 434 T C 1.328 176.128 174.700 0.167 0.000 1.117 434 T CA -0.243 61.962 62.100 0.175 0.000 1.006 434 T CB 1.506 70.498 68.868 0.206 0.000 1.191 434 T HN 0.080 nan 8.240 nan 0.000 0.508 435 A N 0.029 122.922 122.820 0.122 0.000 1.972 435 A HA -0.023 4.300 4.320 0.004 0.000 0.219 435 A C 1.901 179.460 177.584 -0.041 0.000 1.169 435 A CA 1.679 53.774 52.037 0.096 0.000 0.635 435 A CB -1.349 17.763 19.000 0.186 0.000 0.810 435 A HN 1.004 nan 8.150 nan 0.000 0.446 436 H N -0.760 118.386 119.070 0.128 0.000 2.389 436 H HA 0.005 4.564 4.556 0.005 0.000 0.299 436 H C 2.398 177.719 175.328 -0.012 0.000 1.081 436 H CA 1.444 57.465 56.048 -0.045 0.000 1.345 436 H CB -0.244 29.608 29.762 0.150 0.000 1.393 436 H HN 0.485 nan 8.280 nan 0.000 0.520 437 G N 0.416 109.343 108.800 0.212 0.000 2.459 437 G HA2 -0.295 3.668 3.960 0.004 0.000 0.217 437 G HA3 -0.295 3.668 3.960 0.004 0.000 0.217 437 G C 1.616 176.690 174.900 0.290 0.000 1.183 437 G CA 1.227 46.467 45.100 0.233 0.000 0.776 437 G HN 0.276 nan 8.290 nan 0.000 0.552 438 M N -0.489 119.243 119.600 0.220 0.000 2.080 438 M HA -0.005 4.478 4.480 0.004 0.000 0.260 438 M C 2.366 178.749 176.300 0.138 0.000 1.068 438 M CA 1.516 56.902 55.300 0.144 0.000 1.109 438 M CB -0.587 31.863 32.600 -0.248 0.000 1.342 438 M HN 0.271 nan 8.290 nan 0.000 0.405 439 F N 1.314 121.079 119.950 -0.307 0.000 2.091 439 F HA -0.344 4.186 4.527 0.004 0.000 0.299 439 F C 2.160 177.867 175.800 -0.154 0.000 1.103 439 F CA 2.095 59.850 58.000 -0.407 0.000 1.228 439 F CB -0.217 38.178 39.000 -1.007 0.000 0.984 439 F HN 0.195 nan 8.300 nan 0.000 0.477 440 N N -0.705 117.895 118.700 -0.167 0.000 2.106 440 N HA -0.237 4.506 4.740 0.004 0.000 0.188 440 N C 1.783 177.164 175.510 -0.215 0.000 1.029 440 N CA 1.813 54.708 53.050 -0.259 0.000 0.848 440 N CB -0.642 37.747 38.487 -0.164 0.000 1.007 440 N HN 0.451 nan 8.380 nan 0.000 0.423 441 Y N 0.323 120.598 120.300 -0.040 0.000 2.207 441 Y HA -0.107 4.446 4.550 0.004 0.000 0.287 441 Y C 2.043 177.912 175.900 -0.051 0.000 1.156 441 Y CA 1.082 59.169 58.100 -0.022 0.000 1.182 441 Y CB -0.027 38.526 38.460 0.155 0.000 0.979 441 Y HN 0.157 nan 8.280 nan 0.000 0.521 442 I N -1.807 118.845 120.570 0.137 0.000 2.333 442 I HA -0.300 3.873 4.170 0.004 0.000 0.246 442 I C 2.296 178.350 176.117 -0.105 0.000 1.106 442 I CA 0.592 61.916 61.300 0.041 0.000 1.411 442 I CB -0.560 37.472 38.000 0.054 0.000 1.082 442 I HN 0.290 nan 8.210 nan 0.000 0.420 443 C N 1.184 120.304 119.300 -0.300 0.000 2.393 443 C HA -0.193 4.270 4.460 0.004 0.000 0.276 443 C C 2.652 177.546 174.990 -0.160 0.000 1.215 443 C CA 1.091 59.922 59.018 -0.310 0.000 1.743 443 C CB -1.498 25.926 27.740 -0.527 0.000 2.044 443 C HN 0.562 nan 8.230 nan 0.000 0.464 444 N N -0.231 118.362 118.700 -0.178 0.000 2.104 444 N HA -0.156 4.587 4.740 0.004 0.000 0.190 444 N C 1.448 176.878 175.510 -0.132 0.000 1.024 444 N CA 1.652 54.594 53.050 -0.181 0.000 0.853 444 N CB -0.912 37.399 38.487 -0.293 0.000 1.008 444 N HN 0.782 nan 8.380 nan 0.000 0.424 445 H N 0.411 119.342 119.070 -0.231 0.000 2.293 445 H HA -0.032 4.527 4.556 0.004 0.000 0.300 445 H C 1.916 177.274 175.328 0.050 0.000 1.082 445 H CA 1.598 57.587 56.048 -0.098 0.000 1.308 445 H CB 0.059 29.806 29.762 -0.026 0.000 1.375 445 H HN -0.101 nan 8.280 nan 0.000 0.495 446 V N 1.036 121.089 119.914 0.231 0.000 2.282 446 V HA -0.291 3.832 4.120 0.004 0.000 0.249 446 V C 2.517 178.698 176.094 0.145 0.000 1.057 446 V CA 2.336 64.730 62.300 0.157 0.000 1.032 446 V CB -0.543 31.290 31.823 0.016 0.000 0.645 446 V HN 0.426 nan 8.190 nan 0.000 0.447 447 K N -1.193 119.259 120.400 0.088 0.000 2.057 447 K HA -0.227 4.096 4.320 0.004 0.000 0.206 447 K C 2.242 178.905 176.600 0.106 0.000 1.050 447 K CA 1.941 58.267 56.287 0.067 0.000 0.935 447 K CB -0.327 32.185 32.500 0.020 0.000 0.715 447 K HN 0.571 nan 8.250 nan 0.000 0.439 448 Y N 0.608 120.932 120.300 0.040 0.000 2.145 448 Y HA -0.215 4.338 4.550 0.004 0.000 0.286 448 Y C 1.967 177.938 175.900 0.118 0.000 1.145 448 Y CA 1.785 59.937 58.100 0.087 0.000 1.148 448 Y CB -0.339 38.215 38.460 0.157 0.000 0.981 448 Y HN 0.128 nan 8.280 nan 0.000 0.507 449 A N -0.651 122.363 122.820 0.325 0.000 1.933 449 A HA -0.161 4.161 4.320 0.004 0.000 0.218 449 A C 2.193 179.858 177.584 0.134 0.000 1.175 449 A CA 2.198 54.391 52.037 0.261 0.000 0.628 449 A CB -1.296 17.919 19.000 0.357 0.000 0.814 449 A HN 0.526 nan 8.150 nan 0.000 0.444 450 T N -0.321 114.304 114.554 0.118 0.000 2.737 450 T HA -0.108 4.245 4.350 0.004 0.000 0.265 450 T C 1.112 175.825 174.700 0.021 0.000 1.038 450 T CA 1.327 63.479 62.100 0.087 0.000 1.144 450 T CB -0.408 68.509 68.868 0.081 0.000 0.866 450 T HN 0.703 nan 8.240 nan 0.000 0.434 451 N N 1.144 119.824 118.700 -0.032 0.000 2.716 451 N HA -0.242 4.500 4.740 0.004 0.000 0.250 451 N C -0.296 175.186 175.510 -0.047 0.000 1.033 451 N CA 0.829 53.829 53.050 -0.082 0.000 0.727 451 N CB -1.602 36.792 38.487 -0.155 0.000 0.950 451 N HN 0.565 nan 8.380 nan 0.000 0.541 452 K N -2.694 117.692 120.400 -0.024 0.000 3.088 452 K HA -0.227 4.096 4.320 0.004 0.000 0.273 452 K C 1.047 177.631 176.600 -0.027 0.000 1.111 452 K CA 0.994 57.268 56.287 -0.022 0.000 0.803 452 K CB -1.792 30.691 32.500 -0.028 0.000 1.226 452 K HN 0.994 nan 8.250 nan 0.000 0.485 453 G N 0.594 109.386 108.800 -0.014 0.000 2.278 453 G HA2 -0.295 3.667 3.960 0.004 0.000 0.210 453 G HA3 -0.295 3.667 3.960 0.004 0.000 0.210 453 G C -0.159 174.729 174.900 -0.020 0.000 1.000 453 G CA 0.083 45.174 45.100 -0.015 0.000 0.635 453 G HN 0.447 nan 8.290 nan 0.000 0.495 454 N N 1.181 119.856 118.700 -0.041 0.000 3.083 454 N HA 0.439 5.182 4.740 0.004 0.000 0.260 454 N C 0.057 175.535 175.510 -0.054 0.000 1.163 454 N CA -0.580 52.426 53.050 -0.074 0.000 1.060 454 N CB -0.040 38.398 38.487 -0.082 0.000 1.345 454 N HN 0.156 nan 8.380 nan 0.000 0.515 455 L N 2.391 123.609 121.223 -0.008 0.000 2.485 455 L HA 0.158 4.501 4.340 0.004 0.000 0.275 455 L C 0.697 177.696 176.870 0.215 0.000 1.207 455 L CA 0.734 55.660 54.840 0.144 0.000 0.855 455 L CB 0.489 42.746 42.059 0.331 0.000 1.114 455 L HN 0.348 nan 8.230 nan 0.000 0.485 456 R N 1.086 121.736 120.500 0.249 0.000 2.534 456 R HA 0.436 4.779 4.340 0.004 0.000 0.301 456 R C -0.478 176.028 176.300 0.343 0.000 0.961 456 R CA -0.648 55.626 56.100 0.289 0.000 0.871 456 R CB 1.841 32.183 30.300 0.069 0.000 1.170 456 R HN 0.752 nan 8.270 nan 0.000 0.446 457 S N 1.716 117.615 115.700 0.331 0.000 2.576 457 S HA 0.642 5.114 4.470 0.004 0.000 0.276 457 S C -0.102 174.555 174.600 0.096 0.000 1.339 457 S CA -0.334 57.939 58.200 0.121 0.000 1.039 457 S CB 1.417 64.618 63.200 0.001 0.000 0.902 457 S HN 0.729 nan 8.310 nan 0.000 0.516 458 A N 2.681 125.504 122.820 0.005 0.000 2.608 458 A HA 0.764 5.086 4.320 0.004 0.000 0.292 458 A C -1.242 176.330 177.584 -0.020 0.000 1.066 458 A CA -0.790 51.178 52.037 -0.115 0.000 0.676 458 A CB 1.110 19.972 19.000 -0.231 0.000 1.277 458 A HN 1.227 nan 8.150 nan 0.000 0.413 459 I N 0.697 121.251 120.570 -0.027 0.000 2.656 459 I HA 0.584 4.757 4.170 0.004 0.000 0.292 459 I C -1.006 175.193 176.117 0.135 0.000 1.144 459 I CA -0.098 61.308 61.300 0.177 0.000 1.038 459 I CB 2.334 40.402 38.000 0.114 0.000 1.244 459 I HN 0.629 nan 8.210 nan 0.000 0.420 460 T N 7.912 122.604 114.554 0.229 0.000 2.794 460 T HA 0.590 4.943 4.350 0.004 0.000 0.280 460 T C -0.368 174.138 174.700 -0.323 0.000 0.987 460 T CA -0.210 61.873 62.100 -0.029 0.000 0.993 460 T CB 0.884 69.738 68.868 -0.024 0.000 0.939 460 T HN 0.309 nan 8.240 nan 0.000 0.449 461 I N 4.158 124.433 120.570 -0.492 0.000 2.420 461 I HA 0.391 4.563 4.170 0.004 0.000 0.282 461 I C -0.633 175.175 176.117 -0.515 0.000 1.019 461 I CA -0.666 60.383 61.300 -0.418 0.000 1.130 461 I CB 0.752 38.508 38.000 -0.406 0.000 1.262 461 I HN 0.461 nan 8.210 nan 0.000 0.454 462 F N 6.310 126.175 119.950 -0.141 0.000 2.370 462 F HA 0.444 4.974 4.527 0.004 0.000 0.319 462 F C -1.868 173.778 175.800 -0.257 0.000 1.129 462 F CA -2.454 55.377 58.000 -0.282 0.000 1.109 462 F CB -0.091 38.770 39.000 -0.230 0.000 1.262 462 F HN 0.217 nan 8.300 nan 0.000 0.534 463 P HA -0.046 nan 4.420 nan 0.000 0.261 463 P C -0.871 176.351 177.300 -0.130 0.000 1.173 463 P CA -0.037 62.881 63.100 -0.303 0.000 0.760 463 P CB 0.146 31.506 31.700 -0.567 0.000 0.783 464 Q N 3.490 123.167 119.800 -0.204 0.000 2.414 464 Q HA -0.039 4.304 4.340 0.004 0.000 0.288 464 Q C 0.175 176.054 176.000 -0.203 0.000 1.086 464 Q CA -0.228 55.262 55.803 -0.522 0.000 0.943 464 Q CB 0.525 28.673 28.738 -0.983 0.000 1.282 464 Q HN 0.332 nan 8.270 nan 0.000 0.438 465 R N 0.787 121.182 120.500 -0.176 0.000 2.619 465 R HA -0.068 4.275 4.340 0.004 0.000 0.268 465 R C 0.304 176.557 176.300 -0.079 0.000 0.990 465 R CA 1.330 57.392 56.100 -0.063 0.000 1.092 465 R CB 0.441 30.699 30.300 -0.070 0.000 0.935 465 R HN 0.974 nan 8.270 nan 0.000 0.415 466 T N -0.718 113.831 114.554 -0.008 0.000 3.479 466 T HA 0.010 4.363 4.350 0.004 0.000 0.197 466 T C 0.875 175.577 174.700 0.004 0.000 0.912 466 T CA 0.193 62.281 62.100 -0.020 0.000 1.281 466 T CB -0.279 68.574 68.868 -0.024 0.000 1.588 466 T HN 0.702 nan 8.240 nan 0.000 0.389 467 D N 1.051 121.478 120.400 0.044 0.000 2.349 467 D HA 0.278 4.921 4.640 0.004 0.000 0.214 467 D C 1.587 177.930 176.300 0.072 0.000 1.063 467 D CA 0.614 54.651 54.000 0.062 0.000 0.847 467 D CB -0.476 40.375 40.800 0.084 0.000 0.933 467 D HN 0.977 nan 8.370 nan 0.000 0.513 468 G N 0.765 109.611 108.800 0.075 0.000 2.162 468 G HA2 -0.363 3.599 3.960 0.004 0.000 0.260 468 G HA3 -0.363 3.599 3.960 0.004 0.000 0.260 468 G C 0.954 175.879 174.900 0.041 0.000 0.976 468 G CA 0.529 45.657 45.100 0.047 0.000 0.655 468 G HN 0.472 nan 8.290 nan 0.000 0.533 469 K N -0.996 119.455 120.400 0.086 0.000 2.373 469 K HA 0.264 4.586 4.320 0.004 0.000 0.200 469 K C 0.740 177.220 176.600 -0.200 0.000 1.054 469 K CA 0.201 56.462 56.287 -0.043 0.000 1.065 469 K CB 0.427 32.901 32.500 -0.043 0.000 0.886 469 K HN 0.492 nan 8.250 nan 0.000 0.546 470 H N 0.068 119.142 119.070 0.006 0.000 2.575 470 H HA 0.176 4.735 4.556 0.004 0.000 0.256 470 H C -1.060 174.281 175.328 0.022 0.000 1.162 470 H CA -0.836 55.213 56.048 0.002 0.000 0.969 470 H CB 0.216 29.993 29.762 0.025 0.000 1.796 470 H HN -0.009 nan 8.280 nan 0.000 0.607 471 D N 0.448 120.914 120.400 0.109 0.000 2.472 471 D HA -0.041 4.601 4.640 0.004 0.000 0.237 471 D C -0.134 176.215 176.300 0.083 0.000 1.141 471 D CA 0.613 54.697 54.000 0.140 0.000 0.875 471 D CB 0.440 41.296 40.800 0.093 0.000 1.192 471 D HN 0.118 nan 8.370 nan 0.000 0.450 472 F N 2.360 122.342 119.950 0.054 0.000 2.411 472 F HA 0.361 4.890 4.527 0.004 0.000 0.350 472 F C 1.048 176.870 175.800 0.036 0.000 1.114 472 F CA -0.199 57.816 58.000 0.025 0.000 1.135 472 F CB 0.718 39.733 39.000 0.025 0.000 1.120 472 F HN -0.105 nan 8.300 nan 0.000 0.495 473 R N 1.912 122.505 120.500 0.154 0.000 2.808 473 R HA 0.637 4.979 4.340 0.004 0.000 0.272 473 R C -1.698 174.720 176.300 0.197 0.000 0.995 473 R CA -1.075 55.128 56.100 0.172 0.000 0.917 473 R CB 2.171 32.558 30.300 0.144 0.000 1.217 473 R HN 0.308 nan 8.270 nan 0.000 0.471 474 V N 1.985 122.009 119.914 0.182 0.000 2.334 474 V HA 0.144 4.267 4.120 0.004 0.000 0.281 474 V C 0.229 176.494 176.094 0.286 0.000 1.016 474 V CA -0.510 61.902 62.300 0.188 0.000 0.832 474 V CB 1.207 33.084 31.823 0.091 0.000 0.999 474 V HN 0.744 nan 8.190 nan 0.000 0.439 475 W N 2.399 123.763 121.300 0.107 0.000 2.425 475 W HA -0.020 4.643 4.660 0.005 0.000 0.277 475 W C 1.062 177.679 176.519 0.164 0.000 1.231 475 W CA -0.039 57.476 57.345 0.283 0.000 1.248 475 W CB -0.559 29.192 29.460 0.485 0.000 1.117 475 W HN 0.537 nan 8.180 nan 0.000 0.568 476 N N -0.127 118.610 118.700 0.063 0.000 2.479 476 N HA 0.020 4.763 4.740 0.004 0.000 0.257 476 N C 1.303 176.630 175.510 -0.304 0.000 1.232 476 N CA 0.836 53.566 53.050 -0.533 0.000 0.920 476 N CB 0.713 38.959 38.487 -0.401 0.000 1.105 476 N HN -0.085 nan 8.380 nan 0.000 0.444 477 S N 0.716 116.202 115.700 -0.357 0.000 2.446 477 S HA 0.010 4.483 4.470 0.004 0.000 0.225 477 S C 0.255 174.732 174.600 -0.204 0.000 1.016 477 S CA 0.468 58.551 58.200 -0.195 0.000 0.943 477 S CB 0.056 63.189 63.200 -0.111 0.000 0.786 477 S HN 0.654 nan 8.310 nan 0.000 0.508 478 Q N -0.459 119.197 119.800 -0.241 0.000 2.423 478 Q HA 0.525 4.867 4.340 0.004 0.000 0.278 478 Q C 0.226 176.061 176.000 -0.276 0.000 1.097 478 Q CA -0.581 55.074 55.803 -0.246 0.000 0.809 478 Q CB 1.972 30.600 28.738 -0.184 0.000 1.391 478 Q HN 0.113 nan 8.270 nan 0.000 0.428 479 L N 0.469 121.529 121.223 -0.272 0.000 2.131 479 L HA 0.013 4.355 4.340 0.004 0.000 0.210 479 L C 0.485 177.182 176.870 -0.288 0.000 1.092 479 L CA 1.276 55.973 54.840 -0.238 0.000 0.759 479 L CB -0.073 41.852 42.059 -0.224 0.000 0.903 479 L HN 0.487 nan 8.230 nan 0.000 0.435 480 I N -0.227 120.076 120.570 -0.446 0.000 2.439 480 I HA 0.374 4.547 4.170 0.004 0.000 0.285 480 I C -0.310 175.179 176.117 -1.045 0.000 1.021 480 I CA -0.292 60.594 61.300 -0.690 0.000 1.091 480 I CB 1.642 39.186 38.000 -0.760 0.000 1.242 480 I HN 0.034 nan 8.210 nan 0.000 0.439 481 R N 4.344 124.382 120.500 -0.769 0.000 2.663 481 R HA 0.480 4.823 4.340 0.004 0.000 0.267 481 R C -1.763 174.315 176.300 -0.370 0.000 1.038 481 R CA -0.960 54.797 56.100 -0.571 0.000 0.886 481 R CB 2.657 32.801 30.300 -0.260 0.000 1.249 481 R HN 0.406 nan 8.270 nan 0.000 0.463 482 Y N 0.225 120.532 120.300 0.012 0.000 2.352 482 Y HA 0.479 5.031 4.550 0.004 0.000 0.326 482 Y C 0.796 176.734 175.900 0.063 0.000 1.166 482 Y CA -0.822 57.337 58.100 0.099 0.000 1.182 482 Y CB 1.603 40.211 38.460 0.247 0.000 1.216 482 Y HN 0.612 nan 8.280 nan 0.000 0.474 483 A N 1.549 124.501 122.820 0.220 0.000 2.445 483 A HA 0.504 4.827 4.320 0.004 0.000 0.242 483 A C 0.456 177.900 177.584 -0.233 0.000 1.075 483 A CA 0.245 52.239 52.037 -0.071 0.000 0.777 483 A CB -0.273 18.658 19.000 -0.116 0.000 1.013 483 A HN 0.878 nan 8.150 nan 0.000 0.493 484 G N -0.131 108.464 108.800 -0.342 0.000 2.388 484 G HA2 0.570 4.533 3.960 0.004 0.000 0.330 484 G HA3 0.570 4.533 3.960 0.004 0.000 0.330 484 G C -1.211 173.460 174.900 -0.381 0.000 1.142 484 G CA -0.306 44.630 45.100 -0.273 0.000 0.908 484 G HN 0.598 nan 8.290 nan 0.000 0.473 485 Y N 1.028 121.344 120.300 0.027 0.000 2.317 485 Y HA 0.311 4.864 4.550 0.004 0.000 0.325 485 Y C 0.238 176.138 175.900 0.000 0.000 1.066 485 Y CA -1.107 57.006 58.100 0.022 0.000 1.203 485 Y CB 2.312 40.786 38.460 0.023 0.000 1.127 485 Y HN 0.510 nan 8.280 nan 0.000 0.451 486 K N 3.338 123.822 120.400 0.141 0.000 2.297 486 K HA 0.249 4.571 4.320 0.004 0.000 0.286 486 K C -0.494 176.147 176.600 0.069 0.000 1.053 486 K CA -0.158 56.175 56.287 0.076 0.000 0.940 486 K CB 0.686 33.214 32.500 0.046 0.000 1.019 486 K HN 0.463 nan 8.250 nan 0.000 0.475 487 Q N 4.940 124.766 119.800 0.044 0.000 2.214 487 Q HA 0.229 4.572 4.340 0.004 0.000 0.251 487 Q C -1.727 174.280 176.000 0.012 0.000 0.936 487 Q CA -2.094 53.722 55.803 0.022 0.000 0.894 487 Q CB 0.936 29.680 28.738 0.011 0.000 1.252 487 Q HN 0.523 nan 8.270 nan 0.000 0.448 488 P HA -0.181 nan 4.420 nan 0.000 0.219 488 P C 0.580 177.881 177.300 0.001 0.000 1.146 488 P CA 1.358 64.458 63.100 0.000 0.000 0.808 488 P CB 0.171 31.867 31.700 -0.006 0.000 0.779 489 D N -0.892 119.508 120.400 -0.001 0.000 2.378 489 D HA -0.030 4.613 4.640 0.004 0.000 0.222 489 D C 1.550 177.852 176.300 0.004 0.000 0.980 489 D CA 1.203 55.203 54.000 -0.000 0.000 0.907 489 D CB -0.899 39.899 40.800 -0.003 0.000 0.899 489 D HN 0.302 nan 8.370 nan 0.000 0.527 490 G N -0.227 108.578 108.800 0.007 0.000 2.232 490 G HA2 -0.270 3.693 3.960 0.004 0.000 0.226 490 G HA3 -0.270 3.693 3.960 0.004 0.000 0.226 490 G C 0.419 175.326 174.900 0.012 0.000 0.996 490 G CA 0.373 45.479 45.100 0.010 0.000 0.626 490 G HN 0.886 nan 8.290 nan 0.000 0.509 491 S N 0.304 116.011 115.700 0.011 0.000 2.585 491 S HA 0.619 5.091 4.470 0.004 0.000 0.273 491 S C 0.133 174.744 174.600 0.018 0.000 1.339 491 S CA 0.800 59.008 58.200 0.012 0.000 1.028 491 S CB 1.681 64.886 63.200 0.009 0.000 0.906 491 S HN 0.655 nan 8.310 nan 0.000 0.528 492 T N 2.622 117.184 114.554 0.014 0.000 2.824 492 T HA 0.508 4.861 4.350 0.004 0.000 0.280 492 T C -0.634 174.079 174.700 0.023 0.000 0.995 492 T CA -0.558 61.554 62.100 0.020 0.000 1.009 492 T CB 1.036 69.898 68.868 -0.009 0.000 0.955 492 T HN 0.595 nan 8.240 nan 0.000 0.452 493 L N 3.360 124.632 121.223 0.080 0.000 2.295 493 L HA 0.715 5.058 4.340 0.004 0.000 0.285 493 L C 0.695 177.649 176.870 0.140 0.000 1.035 493 L CA 1.036 55.938 54.840 0.103 0.000 0.806 493 L CB 0.088 42.218 42.059 0.118 0.000 1.214 493 L HN 0.977 nan 8.230 nan 0.000 0.426 494 G N 4.013 112.825 108.800 0.021 0.000 2.498 494 G HA2 -0.244 3.719 3.960 0.004 0.000 0.245 494 G HA3 -0.244 3.719 3.960 0.004 0.000 0.245 494 G C -0.687 173.974 174.900 -0.400 0.000 1.204 494 G CA 0.054 45.116 45.100 -0.062 0.000 0.933 494 G HN 0.841 nan 8.290 nan 0.000 0.574 495 D N 1.725 121.966 120.400 -0.265 0.000 2.380 495 D HA 0.546 5.188 4.640 0.004 0.000 0.230 495 D C -0.844 175.359 176.300 -0.161 0.000 1.154 495 D CA -1.994 51.797 54.000 -0.349 0.000 0.859 495 D CB 1.273 42.178 40.800 0.175 0.000 1.045 495 D HN -0.002 nan 8.370 nan 0.000 0.495 496 P HA -0.125 nan 4.420 nan 0.000 0.218 496 P C 0.901 178.196 177.300 -0.009 0.000 1.146 496 P CA 1.038 64.094 63.100 -0.072 0.000 0.813 496 P CB 0.231 31.894 31.700 -0.061 0.000 0.778 497 A N -0.581 122.254 122.820 0.026 0.000 2.067 497 A HA -0.127 4.196 4.320 0.004 0.000 0.219 497 A C 1.739 179.365 177.584 0.070 0.000 1.158 497 A CA 1.334 53.411 52.037 0.067 0.000 0.661 497 A CB -0.877 18.188 19.000 0.108 0.000 0.801 497 A HN 0.159 nan 8.150 nan 0.000 0.452 498 N N -0.315 118.417 118.700 0.054 0.000 2.230 498 N HA 0.103 4.846 4.740 0.004 0.000 0.202 498 N C 1.279 176.798 175.510 0.014 0.000 1.119 498 N CA 0.362 53.447 53.050 0.058 0.000 0.851 498 N CB 0.424 38.950 38.487 0.065 0.000 0.990 498 N HN 0.210 nan 8.380 nan 0.000 0.497 499 V N 1.259 121.165 119.914 -0.014 0.000 2.250 499 V HA -0.311 3.812 4.120 0.004 0.000 0.250 499 V C 2.597 178.662 176.094 -0.048 0.000 1.060 499 V CA 1.892 64.169 62.300 -0.039 0.000 1.030 499 V CB -0.462 31.353 31.823 -0.013 0.000 0.643 499 V HN 0.382 nan 8.190 nan 0.000 0.445 500 Q N -1.097 118.679 119.800 -0.040 0.000 1.993 500 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 500 Q C 2.225 178.079 176.000 -0.242 0.000 0.984 500 Q CA 2.319 58.049 55.803 -0.123 0.000 0.837 500 Q CB -0.262 28.412 28.738 -0.107 0.000 0.902 500 Q HN 0.624 nan 8.270 nan 0.000 0.423 501 F N 1.126 120.856 119.950 -0.367 0.000 2.154 501 F HA -0.244 4.286 4.527 0.005 0.000 0.301 501 F C 2.146 177.809 175.800 -0.228 0.000 1.087 501 F CA 1.952 59.719 58.000 -0.388 0.000 1.274 501 F CB -0.389 38.461 39.000 -0.251 0.000 1.009 501 F HN 0.071 nan 8.300 nan 0.000 0.485 502 T N -0.052 114.421 114.554 -0.134 0.000 2.684 502 T HA -0.228 4.125 4.350 0.004 0.000 0.267 502 T C 1.727 176.350 174.700 -0.129 0.000 1.036 502 T CA 1.788 63.796 62.100 -0.154 0.000 1.148 502 T CB -0.411 68.360 68.868 -0.162 0.000 0.863 502 T HN 0.393 nan 8.240 nan 0.000 0.436 503 E N 0.558 120.683 120.200 -0.124 0.000 2.070 503 E HA -0.128 4.225 4.350 0.004 0.000 0.197 503 E C 2.174 178.679 176.600 -0.157 0.000 1.004 503 E CA 1.181 57.523 56.400 -0.098 0.000 0.805 503 E CB -0.373 29.270 29.700 -0.095 0.000 0.744 503 E HN 0.496 nan 8.360 nan 0.000 0.451 504 I N 0.607 121.004 120.570 -0.288 0.000 2.226 504 I HA -0.329 3.844 4.170 0.004 0.000 0.245 504 I C 2.495 178.434 176.117 -0.295 0.000 1.100 504 I CA 0.673 61.802 61.300 -0.285 0.000 1.374 504 I CB -0.315 37.477 38.000 -0.346 0.000 1.057 504 I HN 0.266 nan 8.210 nan 0.000 0.413 505 C N 0.849 119.884 119.300 -0.441 0.000 2.413 505 C HA -0.170 4.293 4.460 0.004 0.000 0.277 505 C C 2.734 177.732 174.990 0.014 0.000 1.228 505 C CA 0.659 59.492 59.018 -0.308 0.000 1.731 505 C CB -0.876 26.574 27.740 -0.482 0.000 2.042 505 C HN 0.426 nan 8.230 nan 0.000 0.468 506 I N 0.256 120.897 120.570 0.120 0.000 2.127 506 I HA -0.310 3.862 4.170 0.004 0.000 0.241 506 I C 2.842 178.975 176.117 0.027 0.000 1.075 506 I CA 1.720 63.109 61.300 0.149 0.000 1.334 506 I CB -0.778 37.298 38.000 0.126 0.000 1.040 506 I HN 0.466 nan 8.210 nan 0.000 0.405 507 Q N 0.386 120.166 119.800 -0.033 0.000 2.248 507 Q HA -0.260 4.082 4.340 0.004 0.000 0.208 507 Q C 2.005 177.949 176.000 -0.093 0.000 0.984 507 Q CA 1.399 57.157 55.803 -0.076 0.000 0.875 507 Q CB 0.085 28.758 28.738 -0.109 0.000 0.910 507 Q HN 0.514 nan 8.270 nan 0.000 0.433 508 Q N -1.882 117.864 119.800 -0.089 0.000 2.432 508 Q HA 0.054 4.397 4.340 0.004 0.000 0.205 508 Q C 1.192 177.151 176.000 -0.067 0.000 0.945 508 Q CA 1.064 56.807 55.803 -0.100 0.000 0.924 508 Q CB 1.059 29.715 28.738 -0.137 0.000 1.016 508 Q HN 0.568 nan 8.270 nan 0.000 0.503 509 G N -0.580 108.209 108.800 -0.018 0.000 2.260 509 G HA2 -0.193 3.769 3.960 0.004 0.000 0.179 509 G HA3 -0.193 3.769 3.960 0.004 0.000 0.179 509 G C -0.511 174.426 174.900 0.060 0.000 1.002 509 G CA -0.351 44.746 45.100 -0.006 0.000 0.677 509 G HN 0.243 nan 8.290 nan 0.000 0.486 510 W N 4.464 125.702 121.300 -0.103 0.000 2.385 510 W HA 0.494 5.157 4.660 0.004 0.000 0.336 510 W C 0.335 176.831 176.519 -0.038 0.000 1.351 510 W CA -0.298 57.004 57.345 -0.072 0.000 1.295 510 W CB 0.610 30.027 29.460 -0.072 0.000 1.239 510 W HN -0.047 nan 8.180 nan 0.000 0.565 511 K N 6.769 126.915 120.400 -0.423 0.000 2.292 511 K HA 0.346 4.668 4.320 0.004 0.000 0.290 511 K C 0.001 175.986 176.600 -1.026 0.000 1.083 511 K CA -0.139 55.836 56.287 -0.521 0.000 0.918 511 K CB 0.193 32.512 32.500 -0.303 0.000 1.089 511 K HN 0.498 nan 8.250 nan 0.000 0.473 512 A N 5.168 127.439 122.820 -0.914 0.000 2.362 512 A HA 0.304 4.627 4.320 0.004 0.000 0.276 512 A C -1.365 175.904 177.584 -0.525 0.000 1.153 512 A CA -1.119 50.309 52.037 -1.015 0.000 0.813 512 A CB 0.263 19.020 19.000 -0.405 0.000 1.081 512 A HN 0.378 nan 8.150 nan 0.000 0.507 513 P HA -0.077 nan 4.420 nan 0.000 0.221 513 P C -0.077 177.102 177.300 -0.203 0.000 1.150 513 P CA 0.416 63.405 63.100 -0.184 0.000 0.800 513 P CB 0.026 31.712 31.700 -0.023 0.000 0.787 514 R N -1.485 118.821 120.500 -0.323 0.000 3.267 514 R HA -0.103 4.240 4.340 0.004 0.000 0.254 514 R C 0.622 176.752 176.300 -0.284 0.000 0.993 514 R CA 0.276 55.950 56.100 -0.711 0.000 0.670 514 R CB -2.624 27.274 30.300 -0.669 0.000 1.125 514 R HN 0.337 nan 8.270 nan 0.000 0.434 515 G N -0.471 108.332 108.800 0.005 0.000 0.000 515 G HA2 0.416 4.379 3.960 0.004 0.000 0.000 515 G HA3 0.416 4.379 3.960 0.004 0.000 0.000 515 G C 0.322 175.310 174.900 0.146 0.000 0.000 515 G CA -0.637 44.508 45.100 0.075 0.000 0.000 515 G HN 0.214 nan 8.290 nan 0.000 0.000 516 R N -1.468 119.064 120.500 0.053 0.000 2.189 516 R HA 0.158 4.501 4.340 0.004 0.000 0.218 516 R C -0.006 176.019 176.300 -0.458 0.000 1.074 516 R CA 0.932 56.946 56.100 -0.144 0.000 0.991 516 R CB -0.130 30.050 30.300 -0.200 0.000 0.883 516 R HN 0.362 nan 8.270 nan 0.000 0.457 517 F N 0.809 120.791 119.950 0.053 0.000 2.576 517 F HA 0.261 4.791 4.527 0.004 0.000 0.365 517 F C -1.067 174.792 175.800 0.099 0.000 1.506 517 F CA -1.139 56.717 58.000 -0.241 0.000 1.113 517 F CB 0.867 39.564 39.000 -0.505 0.000 1.293 517 F HN -0.180 nan 8.300 nan 0.000 0.540 518 D N 1.603 122.251 120.400 0.414 0.000 2.295 518 D HA 0.187 4.830 4.640 0.004 0.000 0.248 518 D C 0.163 176.780 176.300 0.530 0.000 1.154 518 D CA 0.026 54.316 54.000 0.483 0.000 0.857 518 D CB 2.352 43.488 40.800 0.559 0.000 1.117 518 D HN -0.063 nan 8.370 nan 0.000 0.468 519 V N 3.894 124.071 119.914 0.438 0.000 2.479 519 V HA -0.000 4.123 4.120 0.004 0.000 0.281 519 V C 1.015 177.178 176.094 0.116 0.000 1.031 519 V CA -0.332 62.105 62.300 0.227 0.000 1.038 519 V CB 0.120 32.022 31.823 0.130 0.000 0.981 519 V HN 0.363 nan 8.190 nan 0.000 0.478 520 L N 8.630 129.821 121.223 -0.053 0.000 2.492 520 L HA 0.200 4.543 4.340 0.004 0.000 0.280 520 L C -1.685 175.012 176.870 -0.288 0.000 1.240 520 L CA -1.039 53.626 54.840 -0.291 0.000 0.831 520 L CB 0.225 42.188 42.059 -0.159 0.000 1.100 520 L HN 0.475 nan 8.230 nan 0.000 0.505 521 P HA 0.192 nan 4.420 nan 0.000 0.279 521 P C -0.894 176.351 177.300 -0.092 0.000 1.252 521 P CA -0.531 62.387 63.100 -0.304 0.000 0.811 521 P CB 0.857 32.230 31.700 -0.546 0.000 1.035 522 L N 1.677 122.922 121.223 0.036 0.000 2.380 522 L HA 0.224 4.567 4.340 0.004 0.000 0.273 522 L C 0.506 177.454 176.870 0.129 0.000 1.138 522 L CA -0.550 54.369 54.840 0.131 0.000 0.832 522 L CB 0.296 42.493 42.059 0.230 0.000 1.124 522 L HN 0.260 nan 8.230 nan 0.000 0.454 523 L N 5.904 127.244 121.223 0.195 0.000 2.353 523 L HA 0.492 4.835 4.340 0.004 0.000 0.270 523 L C -0.984 175.920 176.870 0.056 0.000 1.003 523 L CA -0.006 54.885 54.840 0.085 0.000 0.862 523 L CB 0.905 43.036 42.059 0.119 0.000 1.221 523 L HN 0.351 nan 8.230 nan 0.000 0.430 524 L N 4.330 125.549 121.223 -0.006 0.000 2.325 524 L HA 0.560 4.903 4.340 0.004 0.000 0.281 524 L C -0.268 176.521 176.870 -0.136 0.000 1.004 524 L CA -0.586 54.253 54.840 -0.001 0.000 0.823 524 L CB 1.769 43.876 42.059 0.081 0.000 1.236 524 L HN 0.586 nan 8.230 nan 0.000 0.415 525 Q N 2.763 122.481 119.800 -0.137 0.000 2.278 525 Q HA 0.705 5.047 4.340 0.004 0.000 0.257 525 Q C -1.013 174.836 176.000 -0.252 0.000 0.928 525 Q CA -0.472 55.213 55.803 -0.196 0.000 0.932 525 Q CB 1.789 30.499 28.738 -0.047 0.000 1.221 525 Q HN 0.784 nan 8.270 nan 0.000 0.434 526 A N 4.321 126.921 122.820 -0.368 0.000 2.355 526 A HA 0.389 4.712 4.320 0.004 0.000 0.317 526 A C 0.004 177.095 177.584 -0.822 0.000 1.094 526 A CA -0.442 51.099 52.037 -0.827 0.000 0.764 526 A CB 0.931 19.623 19.000 -0.513 0.000 1.230 526 A HN 1.104 nan 8.150 nan 0.000 0.448 527 N N 0.764 118.667 118.700 -1.328 0.000 2.725 527 N HA -0.237 4.506 4.740 0.004 0.000 0.249 527 N C 0.977 176.374 175.510 -0.188 0.000 1.103 527 N CA 1.564 54.322 53.050 -0.487 0.000 0.707 527 N CB -0.716 37.642 38.487 -0.214 0.000 1.043 527 N HN 2.316 nan 8.380 nan 0.000 0.553 528 G N -1.037 107.638 108.800 -0.208 0.000 2.168 528 G HA2 -0.331 3.632 3.960 0.004 0.000 0.263 528 G HA3 -0.331 3.632 3.960 0.004 0.000 0.263 528 G C 0.201 175.062 174.900 -0.064 0.000 0.977 528 G CA 0.615 45.648 45.100 -0.112 0.000 0.659 528 G HN 0.602 nan 8.290 nan 0.000 0.533 529 N N 0.963 119.595 118.700 -0.113 0.000 2.381 529 N HA 0.280 5.023 4.740 0.004 0.000 0.254 529 N C -0.011 175.436 175.510 -0.104 0.000 1.264 529 N CA -0.270 52.734 53.050 -0.076 0.000 0.942 529 N CB 0.327 38.755 38.487 -0.098 0.000 1.190 529 N HN 0.165 nan 8.380 nan 0.000 0.495 530 D N 1.251 121.591 120.400 -0.100 0.000 2.443 530 D HA 0.117 4.760 4.640 0.004 0.000 0.239 530 D C -1.848 174.199 176.300 -0.420 0.000 1.136 530 D CA -0.450 53.364 54.000 -0.309 0.000 0.879 530 D CB 0.107 40.879 40.800 -0.046 0.000 1.195 530 D HN 0.276 nan 8.370 nan 0.000 0.443 531 P HA 0.152 nan 4.420 nan 0.000 0.277 531 P C -0.593 176.439 177.300 -0.447 0.000 1.240 531 P CA -0.343 62.356 63.100 -0.669 0.000 0.798 531 P CB 1.300 32.220 31.700 -1.300 0.000 0.979 532 E N 1.119 121.107 120.200 -0.352 0.000 2.244 532 E HA 0.470 4.823 4.350 0.004 0.000 0.266 532 E C -0.450 175.796 176.600 -0.590 0.000 0.914 532 E CA -1.081 55.044 56.400 -0.458 0.000 0.794 532 E CB 1.619 31.002 29.700 -0.530 0.000 1.210 532 E HN 0.375 nan 8.360 nan 0.000 0.414 533 L N 2.230 123.028 121.223 -0.709 0.000 2.312 533 L HA 0.482 4.825 4.340 0.004 0.000 0.281 533 L C -0.850 175.440 176.870 -0.968 0.000 1.070 533 L CA -0.267 54.220 54.840 -0.588 0.000 0.805 533 L CB 0.297 42.149 42.059 -0.345 0.000 1.174 533 L HN 0.457 nan 8.230 nan 0.000 0.434 534 F N 0.684 120.429 119.950 -0.342 0.000 2.626 534 F HA 0.401 4.930 4.527 0.004 0.000 0.311 534 F C -0.184 175.429 175.800 -0.312 0.000 1.088 534 F CA -0.709 56.959 58.000 -0.555 0.000 0.949 534 F CB 1.908 40.208 39.000 -1.167 0.000 1.322 534 F HN 0.319 nan 8.300 nan 0.000 0.461 535 Q N 2.603 122.385 119.800 -0.031 0.000 2.316 535 Q HA 0.565 4.907 4.340 0.004 0.000 0.264 535 Q C -1.007 175.207 176.000 0.357 0.000 0.987 535 Q CA -0.661 55.233 55.803 0.152 0.000 0.852 535 Q CB 1.563 30.402 28.738 0.168 0.000 1.287 535 Q HN 0.658 nan 8.270 nan 0.000 0.448 536 I N 5.329 126.095 120.570 0.326 0.000 2.588 536 I HA 0.142 4.315 4.170 0.004 0.000 0.283 536 I C -1.982 174.264 176.117 0.215 0.000 1.119 536 I CA -1.908 59.571 61.300 0.299 0.000 1.419 536 I CB 0.507 38.591 38.000 0.140 0.000 1.394 536 I HN 0.438 nan 8.210 nan 0.000 0.562 537 P HA 0.072 nan 4.420 nan 0.000 0.267 537 P C -1.985 175.373 177.300 0.096 0.000 1.209 537 P CA -0.855 62.324 63.100 0.130 0.000 0.763 537 P CB 0.257 32.010 31.700 0.087 0.000 0.816 538 P HA -0.238 nan 4.420 nan 0.000 0.216 538 P C 1.356 178.697 177.300 0.068 0.000 1.150 538 P CA 1.429 64.583 63.100 0.091 0.000 0.843 538 P CB -0.217 31.541 31.700 0.096 0.000 0.787 539 E N -0.581 119.654 120.200 0.058 0.000 2.333 539 E HA -0.149 4.204 4.350 0.004 0.000 0.198 539 E C 1.368 177.988 176.600 0.033 0.000 1.007 539 E CA 1.049 57.474 56.400 0.042 0.000 0.845 539 E CB -0.932 28.790 29.700 0.035 0.000 0.766 539 E HN 0.220 nan 8.360 nan 0.000 0.507 540 L N 1.023 122.267 121.223 0.034 0.000 2.558 540 L HA 0.097 4.439 4.340 0.004 0.000 0.225 540 L C 0.471 177.359 176.870 0.030 0.000 1.128 540 L CA 0.293 55.147 54.840 0.024 0.000 0.868 540 L CB 0.503 42.565 42.059 0.006 0.000 1.006 540 L HN -0.109 nan 8.230 nan 0.000 0.454 541 V N 1.451 121.390 119.914 0.040 0.000 2.304 541 V HA 0.192 4.315 4.120 0.004 0.000 0.262 541 V C 0.004 176.131 176.094 0.056 0.000 1.061 541 V CA -0.796 61.530 62.300 0.044 0.000 0.872 541 V CB 1.125 32.976 31.823 0.047 0.000 1.077 541 V HN -0.032 nan 8.190 nan 0.000 0.480 542 L N 6.012 127.270 121.223 0.059 0.000 2.361 542 L HA 0.412 4.754 4.340 0.004 0.000 0.278 542 L C 0.258 177.164 176.870 0.060 0.000 1.113 542 L CA 0.685 55.551 54.840 0.043 0.000 0.849 542 L CB 0.259 42.337 42.059 0.033 0.000 1.155 542 L HN 0.655 nan 8.230 nan 0.000 0.452 543 E N 3.649 123.865 120.200 0.026 0.000 2.277 543 E HA 0.576 4.929 4.350 0.004 0.000 0.266 543 E C -1.377 175.169 176.600 -0.089 0.000 0.901 543 E CA -1.032 55.382 56.400 0.024 0.000 0.782 543 E CB 2.493 32.245 29.700 0.086 0.000 1.228 543 E HN 0.318 nan 8.360 nan 0.000 0.424 544 V N 3.024 122.848 119.914 -0.150 0.000 2.378 544 V HA 0.302 4.425 4.120 0.004 0.000 0.288 544 V C -2.291 173.773 176.094 -0.051 0.000 1.016 544 V CA -2.095 60.080 62.300 -0.208 0.000 0.840 544 V CB 1.263 32.746 31.823 -0.566 0.000 0.994 544 V HN 0.546 nan 8.190 nan 0.000 0.431 545 P HA 0.250 nan 4.420 nan 0.000 0.271 545 P C -0.797 176.546 177.300 0.070 0.000 1.216 545 P CA -0.115 62.988 63.100 0.006 0.000 0.776 545 P CB 0.776 32.478 31.700 0.004 0.000 0.881 546 I N 4.136 124.790 120.570 0.140 0.000 2.331 546 I HA 0.355 4.527 4.170 0.004 0.000 0.292 546 I C 1.127 177.401 176.117 0.262 0.000 0.998 546 I CA -0.419 61.012 61.300 0.218 0.000 1.267 546 I CB 0.393 38.595 38.000 0.336 0.000 1.386 546 I HN 0.437 nan 8.210 nan 0.000 0.476 547 R N 5.135 125.741 120.500 0.177 0.000 2.888 547 R HA 0.547 4.890 4.340 0.004 0.000 0.264 547 R C -1.192 175.129 176.300 0.035 0.000 1.045 547 R CA -0.676 55.539 56.100 0.192 0.000 0.962 547 R CB 2.157 32.573 30.300 0.193 0.000 1.210 547 R HN 0.617 nan 8.270 nan 0.000 0.479 548 H N 0.743 119.714 119.070 -0.165 0.000 2.573 548 H HA 0.333 4.892 4.556 0.004 0.000 0.351 548 H C -1.813 173.237 175.328 -0.464 0.000 1.163 548 H CA -2.054 53.760 56.048 -0.390 0.000 1.205 548 H CB 2.643 32.127 29.762 -0.463 0.000 1.605 548 H HN 0.312 nan 8.280 nan 0.000 0.525 549 P HA -0.031 nan 4.420 nan 0.000 0.217 549 P C 0.534 177.539 177.300 -0.492 0.000 1.154 549 P CA 1.229 63.660 63.100 -1.115 0.000 0.841 549 P CB 0.799 31.714 31.700 -1.308 0.000 0.788 550 K N -1.848 118.335 120.400 -0.362 0.000 2.276 550 K HA 0.124 4.446 4.320 0.004 0.000 0.198 550 K C 0.251 176.766 176.600 -0.142 0.000 1.052 550 K CA 0.316 56.439 56.287 -0.274 0.000 0.984 550 K CB 0.042 32.272 32.500 -0.449 0.000 0.836 550 K HN 0.035 nan 8.250 nan 0.000 0.490 551 F N 1.959 121.911 119.950 0.003 0.000 2.350 551 F HA 0.100 4.629 4.527 0.004 0.000 0.365 551 F C 1.054 176.602 175.800 -0.421 0.000 1.122 551 F CA -1.919 55.811 58.000 -0.451 0.000 1.139 551 F CB 0.880 39.220 39.000 -1.100 0.000 1.220 551 F HN 0.030 nan 8.300 nan 0.000 0.499 552 D N 3.679 124.043 120.400 -0.060 0.000 2.269 552 D HA -0.161 4.482 4.640 0.004 0.000 0.208 552 D C 1.916 178.248 176.300 0.052 0.000 0.963 552 D CA 0.930 54.940 54.000 0.017 0.000 0.864 552 D CB -0.070 40.780 40.800 0.084 0.000 0.936 552 D HN 0.604 nan 8.370 nan 0.000 0.505 553 W N -0.505 120.885 121.300 0.149 0.000 2.699 553 W HA -0.019 4.643 4.660 0.004 0.000 0.249 553 W C 1.085 177.654 176.519 0.083 0.000 1.280 553 W CA -0.469 56.917 57.345 0.069 0.000 1.345 553 W CB -1.163 28.286 29.460 -0.018 0.000 1.128 553 W HN -0.073 nan 8.180 nan 0.000 0.642 554 F N 3.886 123.626 119.950 -0.350 0.000 2.161 554 F HA -0.232 4.297 4.527 0.004 0.000 0.300 554 F C 2.663 178.484 175.800 0.036 0.000 1.089 554 F CA 2.994 60.859 58.000 -0.225 0.000 1.282 554 F CB -0.250 38.537 39.000 -0.356 0.000 1.010 554 F HN -0.125 nan 8.300 nan 0.000 0.485 555 K N -0.648 119.909 120.400 0.262 0.000 2.147 555 K HA -0.167 4.155 4.320 0.004 0.000 0.205 555 K C 1.322 177.997 176.600 0.126 0.000 1.049 555 K CA 1.783 58.193 56.287 0.204 0.000 0.936 555 K CB -0.659 31.935 32.500 0.157 0.000 0.722 555 K HN 0.226 nan 8.250 nan 0.000 0.446 556 D N 1.510 121.984 120.400 0.124 0.000 2.312 556 D HA -0.056 4.587 4.640 0.004 0.000 0.211 556 D C 1.910 178.240 176.300 0.051 0.000 0.964 556 D CA 0.654 54.709 54.000 0.093 0.000 0.877 556 D CB -0.038 40.830 40.800 0.114 0.000 0.924 556 D HN 0.247 nan 8.370 nan 0.000 0.515 557 L N 0.194 121.419 121.223 0.003 0.000 2.349 557 L HA -0.105 4.237 4.340 0.004 0.000 0.220 557 L C 1.821 178.683 176.870 -0.015 0.000 1.130 557 L CA 1.060 55.855 54.840 -0.075 0.000 0.791 557 L CB -0.455 41.426 42.059 -0.295 0.000 0.918 557 L HN 0.165 nan 8.230 nan 0.000 0.444 558 G N -0.317 108.501 108.800 0.031 0.000 2.159 558 G HA2 -0.277 3.685 3.960 0.004 0.000 0.256 558 G HA3 -0.277 3.685 3.960 0.004 0.000 0.256 558 G C 0.236 175.186 174.900 0.083 0.000 0.977 558 G CA -0.056 45.091 45.100 0.079 0.000 0.652 558 G HN 0.239 nan 8.290 nan 0.000 0.531 559 L N 0.314 121.550 121.223 0.021 0.000 2.439 559 L HA 0.594 4.936 4.340 0.004 0.000 0.269 559 L C 0.842 177.609 176.870 -0.171 0.000 1.179 559 L CA 0.235 55.034 54.840 -0.067 0.000 0.828 559 L CB 0.867 42.832 42.059 -0.156 0.000 1.106 559 L HN 0.521 nan 8.230 nan 0.000 0.467 560 K N 1.240 121.330 120.400 -0.516 0.000 2.430 560 K HA 0.595 4.918 4.320 0.004 0.000 0.268 560 K C -1.711 174.922 176.600 0.055 0.000 1.043 560 K CA -1.086 55.052 56.287 -0.248 0.000 0.899 560 K CB 2.331 34.609 32.500 -0.369 0.000 1.472 560 K HN 0.568 nan 8.250 nan 0.000 0.451 561 W N 1.328 122.622 121.300 -0.011 0.000 3.248 561 W HA 0.287 4.950 4.660 0.005 0.000 0.311 561 W C -1.351 175.267 176.519 0.166 0.000 1.258 561 W CA -0.833 56.600 57.345 0.147 0.000 1.191 561 W CB 1.582 31.031 29.460 -0.017 0.000 1.389 561 W HN 0.707 nan 8.180 nan 0.000 0.561 562 Y N 0.551 120.814 120.300 -0.062 0.000 2.314 562 Y HA 0.554 5.107 4.550 0.005 0.000 0.334 562 Y C 0.965 177.063 175.900 0.329 0.000 1.266 562 Y CA 0.372 58.474 58.100 0.003 0.000 1.391 562 Y CB 0.232 38.544 38.460 -0.247 0.000 1.306 562 Y HN 0.404 nan 8.280 nan 0.000 0.558 563 G N 1.082 110.127 108.800 0.408 0.000 2.662 563 G HA2 0.042 4.005 3.960 0.004 0.000 0.212 563 G HA3 0.042 4.005 3.960 0.004 0.000 0.212 563 G C -0.358 174.900 174.900 0.597 0.000 1.141 563 G CA -0.055 45.334 45.100 0.481 0.000 0.797 563 G HN 0.512 nan 8.290 nan 0.000 0.531 564 L N 2.842 124.369 121.223 0.506 0.000 2.264 564 L HA 0.478 4.821 4.340 0.004 0.000 0.287 564 L C -2.313 174.736 176.870 0.297 0.000 1.039 564 L CA -2.808 52.232 54.840 0.332 0.000 0.829 564 L CB 1.463 43.644 42.059 0.203 0.000 1.211 564 L HN -0.162 nan 8.230 nan 0.000 0.427 565 P HA 0.341 nan 4.420 nan 0.000 0.287 565 P C -1.400 175.806 177.300 -0.156 0.000 1.294 565 P CA -0.360 62.632 63.100 -0.180 0.000 0.776 565 P CB 1.403 32.582 31.700 -0.868 0.000 0.889 566 A N 4.314 127.033 122.820 -0.167 0.000 2.605 566 A HA 0.369 4.692 4.320 0.004 0.000 0.293 566 A C -0.356 176.980 177.584 -0.414 0.000 1.216 566 A CA -0.647 51.221 52.037 -0.282 0.000 0.742 566 A CB 0.636 19.491 19.000 -0.243 0.000 1.170 566 A HN 0.294 nan 8.150 nan 0.000 0.443 567 V N 3.018 122.524 119.914 -0.680 0.000 2.446 567 V HA 0.150 4.273 4.120 0.004 0.000 0.276 567 V C 1.300 176.962 176.094 -0.720 0.000 1.030 567 V CA 1.312 63.150 62.300 -0.770 0.000 1.033 567 V CB 0.774 31.989 31.823 -1.014 0.000 0.993 567 V HN 1.040 nan 8.190 nan 0.000 0.477 568 S N 2.265 117.731 115.700 -0.390 0.000 2.559 568 S HA 0.039 4.511 4.470 0.004 0.000 0.226 568 S C 0.952 175.479 174.600 -0.121 0.000 1.000 568 S CA -0.005 58.055 58.200 -0.234 0.000 0.948 568 S CB -0.092 63.008 63.200 -0.167 0.000 0.870 568 S HN 0.814 nan 8.310 nan 0.000 0.497 569 N N 1.167 119.788 118.700 -0.132 0.000 2.235 569 N HA 0.280 5.023 4.740 0.004 0.000 0.209 569 N C -0.016 175.483 175.510 -0.018 0.000 1.122 569 N CA -0.247 52.759 53.050 -0.074 0.000 0.845 569 N CB -0.290 38.138 38.487 -0.099 0.000 1.004 569 N HN 0.386 nan 8.380 nan 0.000 0.499 570 M N 0.293 119.918 119.600 0.043 0.000 2.573 570 M HA 0.382 4.865 4.480 0.004 0.000 0.309 570 M C -0.578 175.852 176.300 0.216 0.000 1.202 570 M CA -0.962 54.428 55.300 0.151 0.000 0.975 570 M CB 2.193 34.943 32.600 0.250 0.000 1.600 570 M HN 0.019 nan 8.290 nan 0.000 0.479 571 L N 2.329 123.683 121.223 0.218 0.000 2.313 571 L HA 0.503 4.846 4.340 0.004 0.000 0.283 571 L C -1.477 175.519 176.870 0.209 0.000 1.013 571 L CA -0.980 53.973 54.840 0.187 0.000 0.816 571 L CB 1.233 43.348 42.059 0.094 0.000 1.236 571 L HN 0.543 nan 8.230 nan 0.000 0.419 572 L N 5.207 126.552 121.223 0.203 0.000 2.261 572 L HA 0.387 4.729 4.340 0.004 0.000 0.289 572 L C -0.261 176.639 176.870 0.050 0.000 1.059 572 L CA 0.295 55.149 54.840 0.023 0.000 0.816 572 L CB 1.068 43.142 42.059 0.025 0.000 1.191 572 L HN 0.686 nan 8.230 nan 0.000 0.431 573 E N 5.837 125.996 120.200 -0.068 0.000 2.134 573 E HA 0.458 4.811 4.350 0.004 0.000 0.278 573 E C -1.321 175.211 176.600 -0.113 0.000 0.959 573 E CA -0.421 55.949 56.400 -0.049 0.000 0.783 573 E CB 0.803 30.471 29.700 -0.053 0.000 1.095 573 E HN 0.687 nan 8.360 nan 0.000 0.399 574 I N 3.544 124.052 120.570 -0.103 0.000 2.478 574 I HA 0.308 4.480 4.170 0.004 0.000 0.287 574 I C 0.726 176.594 176.117 -0.415 0.000 1.042 574 I CA -0.597 60.506 61.300 -0.329 0.000 1.067 574 I CB 2.015 39.779 38.000 -0.392 0.000 1.233 574 I HN 0.870 nan 8.210 nan 0.000 0.431 575 G N 4.179 112.696 108.800 -0.472 0.000 2.283 575 G HA2 -0.153 3.810 3.960 0.004 0.000 0.280 575 G HA3 -0.153 3.810 3.960 0.004 0.000 0.280 575 G C 1.031 175.970 174.900 0.066 0.000 1.029 575 G CA 0.681 45.705 45.100 -0.126 0.000 0.840 575 G HN 1.571 nan 8.290 nan 0.000 0.505 576 G N -2.066 106.730 108.800 -0.007 0.000 2.184 576 G HA2 -0.253 3.709 3.960 0.004 0.000 0.264 576 G HA3 -0.253 3.709 3.960 0.004 0.000 0.264 576 G C 0.494 175.359 174.900 -0.060 0.000 0.975 576 G CA 0.737 45.841 45.100 0.007 0.000 0.642 576 G HN 1.364 nan 8.290 nan 0.000 0.536 577 L N 0.312 121.444 121.223 -0.152 0.000 2.399 577 L HA 0.597 4.940 4.340 0.004 0.000 0.266 577 L C 0.359 177.039 176.870 -0.316 0.000 1.114 577 L CA -0.586 54.066 54.840 -0.312 0.000 0.804 577 L CB 1.088 42.843 42.059 -0.506 0.000 1.146 577 L HN 0.127 nan 8.230 nan 0.000 0.451 578 E N 2.361 122.306 120.200 -0.426 0.000 2.145 578 E HA 0.327 4.680 4.350 0.004 0.000 0.262 578 E C -1.472 174.891 176.600 -0.396 0.000 0.883 578 E CA -0.298 55.937 56.400 -0.275 0.000 0.748 578 E CB 1.405 31.016 29.700 -0.148 0.000 1.140 578 E HN 0.296 nan 8.360 nan 0.000 0.417 579 F N 2.061 121.986 119.950 -0.042 0.000 2.291 579 F HA 0.082 4.612 4.527 0.004 0.000 0.368 579 F C 1.534 177.369 175.800 0.058 0.000 1.085 579 F CA -0.395 57.601 58.000 -0.006 0.000 1.165 579 F CB 1.056 40.033 39.000 -0.039 0.000 1.429 579 F HN 0.411 nan 8.300 nan 0.000 0.503 580 S N 1.254 117.061 115.700 0.178 0.000 2.496 580 S HA 0.295 4.768 4.470 0.004 0.000 0.224 580 S C 0.782 175.501 174.600 0.197 0.000 0.996 580 S CA 0.153 58.446 58.200 0.155 0.000 0.927 580 S CB 0.144 63.405 63.200 0.101 0.000 0.774 580 S HN 0.430 nan 8.310 nan 0.000 0.524 581 A N 1.059 124.046 122.820 0.278 0.000 2.285 581 A HA 0.608 4.930 4.320 0.004 0.000 0.310 581 A C 0.024 177.848 177.584 0.400 0.000 1.266 581 A CA -0.651 51.584 52.037 0.330 0.000 0.832 581 A CB 0.254 19.471 19.000 0.361 0.000 1.163 581 A HN 1.034 nan 8.150 nan 0.000 0.499 582 C N 0.766 120.257 119.300 0.317 0.000 3.181 582 C HA 0.431 4.894 4.460 0.004 0.000 0.216 582 C C -2.776 172.371 174.990 0.261 0.000 1.834 582 C CA -1.767 57.416 59.018 0.275 0.000 1.208 582 C CB -0.414 27.519 27.740 0.322 0.000 2.103 582 C HN 0.577 nan 8.230 nan 0.000 0.579 583 P HA 0.254 nan 4.420 nan 0.000 0.264 583 P C -0.498 176.840 177.300 0.064 0.000 1.193 583 P CA 1.057 64.146 63.100 -0.017 0.000 0.763 583 P CB 0.375 32.032 31.700 -0.071 0.000 0.810 584 F N 0.116 120.006 119.950 -0.100 0.000 2.611 584 F HA 0.820 5.350 4.527 0.004 0.000 0.324 584 F C -0.451 175.270 175.800 -0.132 0.000 1.061 584 F CA -1.164 56.784 58.000 -0.086 0.000 0.954 584 F CB 1.581 40.403 39.000 -0.297 0.000 1.301 584 F HN 0.388 nan 8.300 nan 0.000 0.482 585 S N -0.462 115.325 115.700 0.145 0.000 2.570 585 S HA 0.891 5.363 4.470 0.004 0.000 0.270 585 S C -0.673 173.878 174.600 -0.081 0.000 1.149 585 S CA -0.259 57.950 58.200 0.014 0.000 0.837 585 S CB 1.360 64.631 63.200 0.118 0.000 1.124 585 S HN 1.367 nan 8.310 nan 0.000 0.465 586 G N -0.108 108.592 108.800 -0.166 0.000 3.259 586 G HA2 0.744 4.706 3.960 0.004 0.000 0.193 586 G HA3 0.744 4.706 3.960 0.004 0.000 0.193 586 G C -1.300 173.609 174.900 0.015 0.000 1.457 586 G CA -0.231 44.700 45.100 -0.282 0.000 0.771 586 G HN 1.088 nan 8.290 nan 0.000 0.765 587 W N -1.798 119.518 121.300 0.026 0.000 3.042 587 W HA 0.802 5.465 4.660 0.004 0.000 0.342 587 W C -1.630 174.902 176.519 0.022 0.000 1.240 587 W CA -2.070 55.310 57.345 0.057 0.000 1.166 587 W CB 0.490 30.028 29.460 0.130 0.000 1.469 587 W HN 0.388 nan 8.180 nan 0.000 0.579 588 Y N 2.267 122.766 120.300 0.333 0.000 2.307 588 Y HA 0.361 4.914 4.550 0.004 0.000 0.324 588 Y C 0.913 176.884 175.900 0.118 0.000 1.238 588 Y CA -0.907 57.260 58.100 0.111 0.000 1.280 588 Y CB 1.508 39.933 38.460 -0.058 0.000 1.248 588 Y HN 0.375 nan 8.280 nan 0.000 0.508 589 M N 2.030 121.776 119.600 0.244 0.000 2.233 589 M HA 0.304 4.787 4.480 0.004 0.000 0.355 589 M C 1.090 177.398 176.300 0.012 0.000 1.191 589 M CA 0.075 55.456 55.300 0.135 0.000 1.101 589 M CB 1.170 33.830 32.600 0.100 0.000 1.592 589 M HN 0.910 nan 8.290 nan 0.000 0.461 590 G N 1.352 110.118 108.800 -0.057 0.000 2.442 590 G HA2 -0.250 3.713 3.960 0.004 0.000 0.219 590 G HA3 -0.250 3.713 3.960 0.004 0.000 0.219 590 G C 1.185 175.945 174.900 -0.233 0.000 1.141 590 G CA 1.511 46.492 45.100 -0.198 0.000 0.763 590 G HN 0.886 nan 8.290 nan 0.000 0.554 591 T N -0.890 113.566 114.554 -0.163 0.000 2.915 591 T HA -0.022 4.330 4.350 0.004 0.000 0.269 591 T C 1.922 176.480 174.700 -0.238 0.000 1.071 591 T CA 1.535 63.499 62.100 -0.226 0.000 1.132 591 T CB -0.254 68.444 68.868 -0.284 0.000 0.878 591 T HN 0.500 nan 8.240 nan 0.000 0.479 592 E N 1.025 121.110 120.200 -0.192 0.000 2.085 592 E HA -0.077 4.275 4.350 0.004 0.000 0.194 592 E C 2.068 178.429 176.600 -0.400 0.000 0.994 592 E CA 1.565 57.863 56.400 -0.170 0.000 0.801 592 E CB -0.371 29.370 29.700 0.068 0.000 0.743 592 E HN 0.624 nan 8.360 nan 0.000 0.453 593 I N 0.020 120.184 120.570 -0.676 0.000 2.296 593 I HA -0.055 4.117 4.170 0.004 0.000 0.242 593 I C 2.543 178.113 176.117 -0.911 0.000 1.087 593 I CA 1.058 61.667 61.300 -1.152 0.000 1.393 593 I CB -0.368 36.775 38.000 -1.428 0.000 1.093 593 I HN 0.088 nan 8.210 nan 0.000 0.421 594 G N 0.364 108.858 108.800 -0.511 0.000 2.430 594 G HA2 -0.042 3.920 3.960 0.004 0.000 0.216 594 G HA3 -0.042 3.920 3.960 0.004 0.000 0.216 594 G C 1.600 176.449 174.900 -0.086 0.000 1.146 594 G CA 0.603 45.592 45.100 -0.185 0.000 0.793 594 G HN 0.204 nan 8.290 nan 0.000 0.537 595 V N 0.337 120.152 119.914 -0.165 0.000 2.436 595 V HA 0.074 4.197 4.120 0.004 0.000 0.240 595 V C 2.759 178.791 176.094 -0.102 0.000 1.040 595 V CA 0.992 63.222 62.300 -0.117 0.000 1.052 595 V CB -0.223 31.504 31.823 -0.161 0.000 0.707 595 V HN 0.121 nan 8.190 nan 0.000 0.469 596 R N 0.619 121.024 120.500 -0.158 0.000 2.055 596 R HA 0.093 4.436 4.340 0.004 0.000 0.221 596 R C 2.070 178.316 176.300 -0.089 0.000 1.154 596 R CA 0.983 57.013 56.100 -0.117 0.000 0.975 596 R CB -1.213 29.010 30.300 -0.128 0.000 0.869 596 R HN 0.428 nan 8.270 nan 0.000 0.437 597 N N 0.694 119.253 118.700 -0.235 0.000 2.166 597 N HA -0.131 4.612 4.740 0.004 0.000 0.186 597 N C 1.888 177.409 175.510 0.019 0.000 1.019 597 N CA 1.311 54.214 53.050 -0.246 0.000 0.856 597 N CB -0.321 37.657 38.487 -0.847 0.000 0.993 597 N HN 0.401 nan 8.380 nan 0.000 0.426 598 Y N -0.866 119.382 120.300 -0.088 0.000 2.347 598 Y HA 0.059 4.611 4.550 0.004 0.000 0.294 598 Y C 1.674 177.633 175.900 0.097 0.000 1.117 598 Y CA 0.209 58.334 58.100 0.042 0.000 1.184 598 Y CB 0.334 38.786 38.460 -0.013 0.000 1.047 598 Y HN 0.042 nan 8.280 nan 0.000 0.546 599 C N -0.208 119.207 119.300 0.192 0.000 3.104 599 C HA 0.198 4.661 4.460 0.004 0.000 0.284 599 C C 0.067 175.100 174.990 0.072 0.000 1.326 599 C CA -0.808 58.286 59.018 0.126 0.000 1.725 599 C CB -1.020 26.770 27.740 0.083 0.000 2.156 599 C HN 0.224 nan 8.230 nan 0.000 0.638 600 D N 1.467 121.906 120.400 0.065 0.000 2.414 600 D HA 0.039 4.682 4.640 0.004 0.000 0.242 600 D C 0.789 177.124 176.300 0.058 0.000 1.129 600 D CA 0.398 54.421 54.000 0.038 0.000 0.885 600 D CB 0.519 41.336 40.800 0.028 0.000 1.198 600 D HN 0.381 nan 8.370 nan 0.000 0.437 601 N N -0.107 118.616 118.700 0.038 0.000 2.149 601 N HA -0.171 4.571 4.740 0.004 0.000 0.188 601 N C 1.246 176.781 175.510 0.041 0.000 1.019 601 N CA 0.943 54.019 53.050 0.043 0.000 0.857 601 N CB 0.089 38.595 38.487 0.031 0.000 0.997 601 N HN 0.284 nan 8.380 nan 0.000 0.426 602 S N -0.138 115.583 115.700 0.034 0.000 2.634 602 S HA 0.254 4.726 4.470 0.004 0.000 0.221 602 S C 0.744 175.361 174.600 0.028 0.000 0.952 602 S CA -0.356 57.860 58.200 0.028 0.000 0.930 602 S CB 0.284 63.500 63.200 0.026 0.000 0.780 602 S HN 0.086 nan 8.310 nan 0.000 0.498 603 R N 0.046 120.575 120.500 0.050 0.000 3.322 603 R HA 0.385 4.728 4.340 0.004 0.000 0.189 603 R C 0.525 176.854 176.300 0.049 0.000 1.510 603 R CA -0.607 55.531 56.100 0.065 0.000 0.827 603 R CB -0.931 29.467 30.300 0.162 0.000 1.856 603 R HN 0.287 nan 8.270 nan 0.000 0.497 604 Y N 1.708 122.123 120.300 0.192 0.000 2.574 604 Y HA -0.020 4.533 4.550 0.004 0.000 0.294 604 Y C 0.740 176.717 175.900 0.129 0.000 1.142 604 Y CA 0.997 59.208 58.100 0.185 0.000 1.314 604 Y CB -0.247 38.391 38.460 0.296 0.000 0.991 604 Y HN 0.534 nan 8.280 nan 0.000 0.555 605 N N 1.173 120.022 118.700 0.248 0.000 2.688 605 N HA -0.227 4.516 4.740 0.004 0.000 0.258 605 N C 0.389 175.992 175.510 0.155 0.000 1.016 605 N CA 0.478 53.625 53.050 0.161 0.000 0.747 605 N CB -0.976 37.575 38.487 0.107 0.000 0.895 605 N HN 0.651 nan 8.380 nan 0.000 0.543 606 I N -2.631 118.037 120.570 0.165 0.000 3.883 606 I HA 0.077 4.250 4.170 0.004 0.000 0.326 606 I C 1.925 178.113 176.117 0.118 0.000 1.283 606 I CA -0.375 60.990 61.300 0.108 0.000 1.161 606 I CB -0.004 38.018 38.000 0.037 0.000 1.012 606 I HN 0.176 nan 8.210 nan 0.000 0.421 607 L N 1.146 122.463 121.223 0.157 0.000 2.013 607 L HA -0.201 4.141 4.340 0.004 0.000 0.212 607 L C 2.738 179.784 176.870 0.292 0.000 1.073 607 L CA 1.796 56.762 54.840 0.209 0.000 0.753 607 L CB -0.522 41.638 42.059 0.168 0.000 0.890 607 L HN 0.386 nan 8.230 nan 0.000 0.432 608 E N -0.251 120.106 120.200 0.260 0.000 2.021 608 E HA -0.316 4.037 4.350 0.004 0.000 0.200 608 E C 2.052 178.665 176.600 0.021 0.000 1.015 608 E CA 1.650 58.147 56.400 0.162 0.000 0.824 608 E CB -0.189 29.568 29.700 0.095 0.000 0.762 608 E HN 0.471 nan 8.360 nan 0.000 0.454 609 E N 0.419 120.622 120.200 0.004 0.000 2.118 609 E HA -0.179 4.174 4.350 0.004 0.000 0.195 609 E C 2.109 178.641 176.600 -0.113 0.000 0.992 609 E CA 1.029 57.388 56.400 -0.069 0.000 0.804 609 E CB 0.222 29.890 29.700 -0.053 0.000 0.741 609 E HN 0.040 nan 8.360 nan 0.000 0.458 610 V N 0.638 120.538 119.914 -0.024 0.000 2.346 610 V HA -0.152 3.970 4.120 0.004 0.000 0.244 610 V C 2.354 178.445 176.094 -0.006 0.000 1.037 610 V CA 1.518 63.831 62.300 0.022 0.000 1.029 610 V CB -0.525 31.399 31.823 0.169 0.000 0.663 610 V HN 0.358 nan 8.190 nan 0.000 0.454 611 A N -0.517 122.345 122.820 0.070 0.000 2.019 611 A HA -0.203 4.120 4.320 0.004 0.000 0.219 611 A C 2.293 179.776 177.584 -0.169 0.000 1.164 611 A CA 1.601 53.662 52.037 0.040 0.000 0.644 611 A CB -0.372 18.753 19.000 0.208 0.000 0.805 611 A HN 0.468 nan 8.150 nan 0.000 0.449 612 K N -0.129 120.131 120.400 -0.234 0.000 1.985 612 K HA -0.137 4.186 4.320 0.004 0.000 0.210 612 K C 1.968 178.323 176.600 -0.408 0.000 1.047 612 K CA 1.375 57.482 56.287 -0.299 0.000 0.932 612 K CB -0.259 32.082 32.500 -0.265 0.000 0.716 612 K HN 0.261 nan 8.250 nan 0.000 0.439 613 K N 0.794 120.832 120.400 -0.603 0.000 2.059 613 K HA -0.144 4.179 4.320 0.004 0.000 0.212 613 K C 2.041 178.030 176.600 -1.018 0.000 1.050 613 K CA 1.582 57.209 56.287 -1.099 0.000 0.927 613 K CB -0.396 30.887 32.500 -2.027 0.000 0.714 613 K HN 0.276 nan 8.250 nan 0.000 0.447 614 M N 0.404 119.607 119.600 -0.662 0.000 2.549 614 M HA -0.117 4.365 4.480 0.004 0.000 0.260 614 M C -0.104 176.070 176.300 -0.211 0.000 1.076 614 M CA 0.664 55.770 55.300 -0.325 0.000 1.090 614 M CB -0.446 32.096 32.600 -0.097 0.000 1.418 614 M HN 0.125 nan 8.290 nan 0.000 0.486 615 D N 1.325 121.577 120.400 -0.247 0.000 2.689 615 D HA -0.157 4.486 4.640 0.004 0.000 0.237 615 D C -0.749 175.484 176.300 -0.111 0.000 1.148 615 D CA 0.353 54.246 54.000 -0.179 0.000 0.656 615 D CB -0.868 39.839 40.800 -0.155 0.000 1.050 615 D HN 0.295 nan 8.370 nan 0.000 0.426 616 L N -0.145 121.022 121.223 -0.095 0.000 2.466 616 L HA 0.252 4.595 4.340 0.004 0.000 0.257 616 L C 1.110 177.922 176.870 -0.096 0.000 1.189 616 L CA -0.474 54.349 54.840 -0.030 0.000 0.813 616 L CB 0.322 42.426 42.059 0.075 0.000 1.118 616 L HN 0.103 nan 8.230 nan 0.000 0.471 617 D N 1.682 122.059 120.400 -0.038 0.000 2.338 617 D HA 0.120 4.763 4.640 0.004 0.000 0.255 617 D C 0.219 176.414 176.300 -0.173 0.000 1.237 617 D CA 0.288 54.244 54.000 -0.073 0.000 0.883 617 D CB 0.906 41.707 40.800 0.000 0.000 1.087 617 D HN 0.360 nan 8.370 nan 0.000 0.485 618 M N 3.073 122.450 119.600 -0.372 0.000 2.404 618 M HA 0.176 4.659 4.480 0.004 0.000 0.271 618 M C 1.383 177.482 176.300 -0.334 0.000 1.128 618 M CA -0.129 54.719 55.300 -0.753 0.000 0.982 618 M CB 0.637 32.628 32.600 -1.014 0.000 1.445 618 M HN 0.166 nan 8.290 nan 0.000 0.495 619 R N 1.350 121.771 120.500 -0.132 0.000 2.276 619 R HA 0.052 4.394 4.340 0.004 0.000 0.196 619 R C -0.247 176.082 176.300 0.048 0.000 0.961 619 R CA 0.641 56.718 56.100 -0.039 0.000 1.024 619 R CB 0.193 30.470 30.300 -0.038 0.000 0.940 619 R HN 0.278 nan 8.270 nan 0.000 0.480 620 K N -0.572 119.896 120.400 0.114 0.000 2.565 620 K HA 0.202 4.524 4.320 0.004 0.000 0.249 620 K C 0.435 177.199 176.600 0.272 0.000 0.958 620 K CA -0.517 55.862 56.287 0.155 0.000 0.806 620 K CB 1.763 34.322 32.500 0.098 0.000 1.194 620 K HN -0.147 nan 8.250 nan 0.000 0.434 621 T N -1.188 113.510 114.554 0.241 0.000 2.802 621 T HA -0.271 4.082 4.350 0.004 0.000 0.269 621 T C 1.641 176.384 174.700 0.072 0.000 1.062 621 T CA 1.893 64.080 62.100 0.144 0.000 1.133 621 T CB -0.611 68.280 68.868 0.038 0.000 0.852 621 T HN 0.627 nan 8.240 nan 0.000 0.485 622 S N 1.616 117.368 115.700 0.087 0.000 2.603 622 S HA 0.024 4.496 4.470 0.004 0.000 0.229 622 S C 1.951 176.599 174.600 0.081 0.000 0.972 622 S CA 0.509 58.745 58.200 0.059 0.000 0.935 622 S CB -0.734 62.495 63.200 0.048 0.000 0.769 622 S HN 0.795 nan 8.310 nan 0.000 0.536 623 S N 1.445 117.231 115.700 0.144 0.000 2.562 623 S HA 0.263 4.736 4.470 0.004 0.000 0.221 623 S C 0.941 175.624 174.600 0.139 0.000 0.975 623 S CA -0.046 58.247 58.200 0.154 0.000 0.918 623 S CB -0.885 62.444 63.200 0.215 0.000 0.772 623 S HN 0.559 nan 8.310 nan 0.000 0.531 624 L N 0.870 122.138 121.223 0.076 0.000 3.865 624 L HA -0.182 4.161 4.340 0.004 0.000 0.408 624 L C 1.672 178.555 176.870 0.023 0.000 1.209 624 L CA 0.804 55.641 54.840 -0.006 0.000 0.940 624 L CB -2.326 39.741 42.059 0.013 0.000 1.971 624 L HN 0.773 nan 8.230 nan 0.000 0.899 625 W N 0.074 121.389 121.300 0.024 0.000 2.363 625 W HA -0.161 4.502 4.660 0.005 0.000 0.296 625 W C 1.727 178.267 176.519 0.035 0.000 1.212 625 W CA 1.340 58.701 57.345 0.026 0.000 1.260 625 W CB -0.691 28.776 29.460 0.012 0.000 1.131 625 W HN 0.247 nan 8.180 nan 0.000 0.530 626 K N 1.028 121.059 120.400 -0.614 0.000 2.057 626 K HA -0.154 4.169 4.320 0.004 0.000 0.206 626 K C 1.512 178.004 176.600 -0.180 0.000 1.050 626 K CA 2.308 58.255 56.287 -0.566 0.000 0.935 626 K CB -0.340 31.617 32.500 -0.905 0.000 0.715 626 K HN 0.062 nan 8.250 nan 0.000 0.439 627 D N 0.705 121.014 120.400 -0.153 0.000 2.144 627 D HA -0.146 4.497 4.640 0.004 0.000 0.199 627 D C 1.956 178.274 176.300 0.029 0.000 0.984 627 D CA 1.001 54.968 54.000 -0.055 0.000 0.834 627 D CB -0.008 40.761 40.800 -0.051 0.000 0.955 627 D HN 0.197 nan 8.370 nan 0.000 0.465 628 Q N 0.231 120.075 119.800 0.073 0.000 2.050 628 Q HA -0.102 4.240 4.340 0.004 0.000 0.202 628 Q C 2.341 178.449 176.000 0.180 0.000 0.980 628 Q CA 1.379 57.264 55.803 0.136 0.000 0.840 628 Q CB -0.211 28.628 28.738 0.168 0.000 0.898 628 Q HN 0.322 nan 8.270 nan 0.000 0.424 629 A N 0.970 123.910 122.820 0.201 0.000 1.902 629 A HA -0.185 4.138 4.320 0.004 0.000 0.217 629 A C 2.073 179.782 177.584 0.208 0.000 1.181 629 A CA 1.135 53.316 52.037 0.240 0.000 0.623 629 A CB -0.710 18.453 19.000 0.272 0.000 0.818 629 A HN 0.340 nan 8.150 nan 0.000 0.443 630 L N 0.124 121.425 121.223 0.130 0.000 1.997 630 L HA -0.188 4.155 4.340 0.004 0.000 0.216 630 L C 2.427 179.364 176.870 0.111 0.000 1.074 630 L CA 2.272 57.169 54.840 0.095 0.000 0.763 630 L CB -0.663 41.408 42.059 0.020 0.000 0.890 630 L HN 0.177 nan 8.230 nan 0.000 0.434 631 V N -0.131 119.850 119.914 0.112 0.000 2.295 631 V HA -0.257 3.866 4.120 0.004 0.000 0.246 631 V C 2.631 178.822 176.094 0.161 0.000 1.049 631 V CA 1.946 64.318 62.300 0.120 0.000 1.024 631 V CB -0.747 31.147 31.823 0.118 0.000 0.648 631 V HN 0.493 nan 8.190 nan 0.000 0.447 632 E N -0.109 120.229 120.200 0.230 0.000 2.110 632 E HA -0.179 4.173 4.350 0.004 0.000 0.193 632 E C 2.131 178.892 176.600 0.269 0.000 0.988 632 E CA 1.347 57.939 56.400 0.320 0.000 0.804 632 E CB -0.303 29.636 29.700 0.398 0.000 0.745 632 E HN 0.592 nan 8.360 nan 0.000 0.458 633 I N 1.629 122.364 120.570 0.276 0.000 2.315 633 I HA -0.230 3.942 4.170 0.004 0.000 0.248 633 I C 2.163 178.358 176.117 0.131 0.000 1.117 633 I CA 0.811 62.280 61.300 0.281 0.000 1.404 633 I CB -0.233 37.988 38.000 0.368 0.000 1.071 633 I HN 0.043 nan 8.210 nan 0.000 0.419 634 N N 0.721 119.481 118.700 0.100 0.000 2.270 634 N HA -0.044 4.699 4.740 0.004 0.000 0.181 634 N C 2.024 177.543 175.510 0.014 0.000 1.016 634 N CA 1.142 54.213 53.050 0.035 0.000 0.870 634 N CB 0.060 38.560 38.487 0.021 0.000 0.979 634 N HN 0.332 nan 8.380 nan 0.000 0.431 635 I N 1.518 122.099 120.570 0.018 0.000 2.163 635 I HA -0.285 3.888 4.170 0.004 0.000 0.243 635 I C 2.481 178.514 176.117 -0.138 0.000 1.085 635 I CA 1.063 62.322 61.300 -0.068 0.000 1.347 635 I CB -0.334 37.596 38.000 -0.116 0.000 1.044 635 I HN 0.069 nan 8.210 nan 0.000 0.408 636 A N 0.423 123.135 122.820 -0.180 0.000 1.883 636 A HA -0.169 4.154 4.320 0.004 0.000 0.217 636 A C 2.428 179.975 177.584 -0.061 0.000 1.186 636 A CA 1.916 53.792 52.037 -0.268 0.000 0.624 636 A CB -1.042 17.483 19.000 -0.791 0.000 0.822 636 A HN 0.242 nan 8.150 nan 0.000 0.444 637 V N 0.100 120.005 119.914 -0.014 0.000 2.255 637 V HA -0.306 3.816 4.120 0.004 0.000 0.247 637 V C 2.611 178.718 176.094 0.022 0.000 1.051 637 V CA 2.208 64.525 62.300 0.028 0.000 1.018 637 V CB -0.870 30.884 31.823 -0.113 0.000 0.641 637 V HN 0.575 nan 8.190 nan 0.000 0.445 638 L N -1.391 119.819 121.223 -0.023 0.000 2.017 638 L HA -0.228 4.115 4.340 0.004 0.000 0.208 638 L C 2.512 179.425 176.870 0.071 0.000 1.073 638 L CA 2.131 56.970 54.840 -0.002 0.000 0.745 638 L CB -0.763 41.296 42.059 0.001 0.000 0.894 638 L HN 0.424 nan 8.230 nan 0.000 0.432 639 Y N 0.347 120.603 120.300 -0.073 0.000 2.207 639 Y HA -0.296 4.257 4.550 0.004 0.000 0.287 639 Y C 2.689 178.576 175.900 -0.020 0.000 1.156 639 Y CA 1.782 59.829 58.100 -0.088 0.000 1.182 639 Y CB -0.208 38.132 38.460 -0.200 0.000 0.979 639 Y HN 0.078 nan 8.280 nan 0.000 0.521 640 S N -0.220 115.457 115.700 -0.038 0.000 2.357 640 S HA -0.102 4.370 4.470 0.004 0.000 0.221 640 S C 1.731 176.308 174.600 -0.038 0.000 1.031 640 S CA 1.162 59.310 58.200 -0.086 0.000 0.982 640 S CB -0.610 62.643 63.200 0.089 0.000 0.853 640 S HN 0.424 nan 8.310 nan 0.000 0.458 641 F N 2.093 121.980 119.950 -0.106 0.000 2.102 641 F HA -0.123 4.406 4.527 0.005 0.000 0.298 641 F C 2.661 178.397 175.800 -0.105 0.000 1.105 641 F CA 1.218 59.177 58.000 -0.069 0.000 1.239 641 F CB -0.799 38.188 39.000 -0.021 0.000 0.991 641 F HN 0.196 nan 8.300 nan 0.000 0.474 642 Q N -0.496 119.339 119.800 0.058 0.000 2.096 642 Q HA -0.177 4.166 4.340 0.004 0.000 0.204 642 Q C 2.300 178.224 176.000 -0.126 0.000 0.982 642 Q CA 2.005 57.786 55.803 -0.037 0.000 0.850 642 Q CB -0.326 28.390 28.738 -0.037 0.000 0.901 642 Q HN 0.269 nan 8.270 nan 0.000 0.422 643 S N 0.710 116.258 115.700 -0.253 0.000 2.423 643 S HA -0.099 4.374 4.470 0.004 0.000 0.231 643 S C 0.778 175.268 174.600 -0.183 0.000 1.014 643 S CA 1.094 59.123 58.200 -0.285 0.000 0.965 643 S CB 0.019 62.920 63.200 -0.499 0.000 0.785 643 S HN 0.332 nan 8.310 nan 0.000 0.495 644 D N 0.527 120.829 120.400 -0.164 0.000 2.349 644 D HA 0.163 4.806 4.640 0.004 0.000 0.214 644 D C 0.134 176.368 176.300 -0.110 0.000 1.063 644 D CA 0.139 54.056 54.000 -0.139 0.000 0.847 644 D CB 0.080 40.775 40.800 -0.176 0.000 0.933 644 D HN 0.275 nan 8.370 nan 0.000 0.513 645 K N -0.483 119.863 120.400 -0.090 0.000 3.192 645 K HA -0.118 4.205 4.320 0.004 0.000 0.278 645 K C -0.715 175.852 176.600 -0.056 0.000 1.164 645 K CA 0.056 56.303 56.287 -0.067 0.000 0.816 645 K CB -1.886 30.575 32.500 -0.066 0.000 1.256 645 K HN 0.021 nan 8.250 nan 0.000 0.497 646 V N 1.749 121.637 119.914 -0.044 0.000 2.383 646 V HA 0.103 4.225 4.120 0.004 0.000 0.275 646 V C 0.957 177.133 176.094 0.138 0.000 1.036 646 V CA -0.448 61.855 62.300 0.006 0.000 0.889 646 V CB 1.570 33.298 31.823 -0.158 0.000 0.985 646 V HN 0.202 nan 8.190 nan 0.000 0.459 647 T N 6.809 121.397 114.554 0.057 0.000 2.933 647 T HA 0.360 4.712 4.350 0.004 0.000 0.306 647 T C -0.201 174.574 174.700 0.126 0.000 1.045 647 T CA 0.864 62.923 62.100 -0.068 0.000 1.143 647 T CB 0.132 68.788 68.868 -0.353 0.000 1.003 647 T HN 0.590 nan 8.240 nan 0.000 0.540 648 I N 2.141 122.735 120.570 0.039 0.000 2.984 648 I HA 0.636 4.809 4.170 0.004 0.000 0.303 648 I C -1.628 174.531 176.117 0.071 0.000 1.381 648 I CA -0.968 60.399 61.300 0.111 0.000 0.988 648 I CB 1.997 39.986 38.000 -0.020 0.000 1.307 648 I HN 0.445 nan 8.210 nan 0.000 0.460 649 V N 4.622 124.635 119.914 0.164 0.000 2.709 649 V HA 0.450 4.572 4.120 0.004 0.000 0.308 649 V C -1.101 175.054 176.094 0.102 0.000 1.062 649 V CA -0.303 62.084 62.300 0.145 0.000 0.901 649 V CB 2.199 34.181 31.823 0.265 0.000 1.003 649 V HN 0.893 nan 8.190 nan 0.000 0.425 650 D N 3.977 124.417 120.400 0.066 0.000 2.377 650 D HA 0.147 4.790 4.640 0.004 0.000 0.245 650 D C 1.197 177.519 176.300 0.037 0.000 1.196 650 D CA 0.336 54.366 54.000 0.051 0.000 0.962 650 D CB 0.455 41.258 40.800 0.005 0.000 1.127 650 D HN 0.733 nan 8.370 nan 0.000 0.471 651 H N -0.660 118.360 119.070 -0.084 0.000 2.502 651 H HA -0.057 4.501 4.556 0.004 0.000 0.283 651 H C 1.048 176.288 175.328 -0.147 0.000 1.015 651 H CA 0.976 56.940 56.048 -0.139 0.000 1.298 651 H CB -0.506 29.122 29.762 -0.224 0.000 1.411 651 H HN 0.499 nan 8.280 nan 0.000 0.556 652 H N 1.085 119.953 119.070 -0.337 0.000 2.276 652 H HA -0.094 4.465 4.556 0.004 0.000 0.301 652 H C 2.478 177.785 175.328 -0.035 0.000 1.073 652 H CA 1.587 57.534 56.048 -0.168 0.000 1.311 652 H CB -0.241 29.394 29.762 -0.212 0.000 1.379 652 H HN 0.410 nan 8.280 nan 0.000 0.494 653 S N 0.765 116.526 115.700 0.101 0.000 2.370 653 S HA -0.156 4.317 4.470 0.004 0.000 0.226 653 S C 2.443 177.114 174.600 0.118 0.000 1.033 653 S CA 1.365 59.623 58.200 0.095 0.000 1.011 653 S CB -0.355 62.891 63.200 0.076 0.000 0.852 653 S HN 0.461 nan 8.310 nan 0.000 0.457 654 A N 0.930 123.822 122.820 0.120 0.000 1.902 654 A HA -0.075 4.247 4.320 0.004 0.000 0.217 654 A C 2.537 180.224 177.584 0.172 0.000 1.181 654 A CA 2.456 54.584 52.037 0.152 0.000 0.623 654 A CB -1.672 17.410 19.000 0.137 0.000 0.818 654 A HN 0.834 nan 8.150 nan 0.000 0.443 655 T N -2.290 112.350 114.554 0.144 0.000 2.812 655 T HA -0.117 4.236 4.350 0.004 0.000 0.264 655 T C 1.770 176.604 174.700 0.224 0.000 1.042 655 T CA 1.380 63.587 62.100 0.178 0.000 1.140 655 T CB -0.362 68.578 68.868 0.120 0.000 0.870 655 T HN 0.597 nan 8.240 nan 0.000 0.445 656 E N 1.116 121.419 120.200 0.171 0.000 2.058 656 E HA -0.160 4.192 4.350 0.004 0.000 0.194 656 E C 2.393 179.081 176.600 0.147 0.000 0.997 656 E CA 1.406 57.893 56.400 0.146 0.000 0.801 656 E CB -0.294 29.473 29.700 0.111 0.000 0.746 656 E HN 0.513 nan 8.360 nan 0.000 0.450 657 S N -0.043 115.752 115.700 0.159 0.000 2.370 657 S HA -0.171 4.302 4.470 0.004 0.000 0.226 657 S C 1.497 176.214 174.600 0.194 0.000 1.033 657 S CA 1.207 59.501 58.200 0.156 0.000 1.011 657 S CB -0.440 62.857 63.200 0.162 0.000 0.852 657 S HN 0.395 nan 8.310 nan 0.000 0.457 658 F N 1.963 121.986 119.950 0.121 0.000 2.171 658 F HA -0.097 4.432 4.527 0.004 0.000 0.300 658 F C 1.792 177.688 175.800 0.160 0.000 1.090 658 F CA 0.917 59.009 58.000 0.153 0.000 1.293 658 F CB -0.239 38.834 39.000 0.122 0.000 1.013 658 F HN 0.091 nan 8.300 nan 0.000 0.486 659 I N 0.888 121.532 120.570 0.122 0.000 2.208 659 I HA -0.293 3.880 4.170 0.004 0.000 0.245 659 I C 2.249 178.328 176.117 -0.064 0.000 1.097 659 I CA 1.483 62.796 61.300 0.022 0.000 1.363 659 I CB -1.243 36.824 38.000 0.113 0.000 1.051 659 I HN 0.176 nan 8.210 nan 0.000 0.413 660 K N -0.882 119.515 120.400 -0.006 0.000 2.025 660 K HA -0.220 4.103 4.320 0.004 0.000 0.207 660 K C 2.189 178.773 176.600 -0.026 0.000 1.049 660 K CA 1.349 57.634 56.287 -0.003 0.000 0.933 660 K CB -0.406 32.116 32.500 0.037 0.000 0.714 660 K HN 0.274 nan 8.250 nan 0.000 0.438 661 H N 1.301 120.298 119.070 -0.121 0.000 2.289 661 H HA -0.199 4.360 4.556 0.004 0.000 0.294 661 H C 2.013 177.211 175.328 -0.216 0.000 1.095 661 H CA 2.469 58.425 56.048 -0.154 0.000 1.256 661 H CB -0.207 29.445 29.762 -0.183 0.000 1.359 661 H HN 0.124 nan 8.280 nan 0.000 0.487 662 M N -0.022 119.245 119.600 -0.554 0.000 2.108 662 M HA -0.188 4.294 4.480 0.004 0.000 0.261 662 M C 1.989 178.207 176.300 -0.136 0.000 1.066 662 M CA 2.239 57.248 55.300 -0.485 0.000 1.107 662 M CB -0.082 32.220 32.600 -0.497 0.000 1.356 662 M HN 0.460 nan 8.290 nan 0.000 0.406 663 E N 0.028 120.152 120.200 -0.126 0.000 2.072 663 E HA -0.217 4.136 4.350 0.004 0.000 0.191 663 E C 1.721 178.313 176.600 -0.013 0.000 0.985 663 E CA 1.430 57.797 56.400 -0.055 0.000 0.801 663 E CB -0.235 29.422 29.700 -0.072 0.000 0.750 663 E HN 0.574 nan 8.360 nan 0.000 0.452 664 N N 0.921 119.585 118.700 -0.060 0.000 2.120 664 N HA -0.193 4.550 4.740 0.004 0.000 0.188 664 N C 1.651 177.128 175.510 -0.055 0.000 1.024 664 N CA 1.189 54.215 53.050 -0.039 0.000 0.852 664 N CB 0.072 38.546 38.487 -0.023 0.000 1.003 664 N HN 0.043 nan 8.380 nan 0.000 0.424 665 E N -0.462 119.640 120.200 -0.164 0.000 2.118 665 E HA -0.194 4.158 4.350 0.004 0.000 0.195 665 E C 1.817 178.343 176.600 -0.124 0.000 0.992 665 E CA 0.964 57.239 56.400 -0.208 0.000 0.804 665 E CB -0.480 28.968 29.700 -0.420 0.000 0.741 665 E HN 0.572 nan 8.360 nan 0.000 0.458 666 Y N 0.951 121.176 120.300 -0.126 0.000 2.181 666 Y HA -0.177 4.376 4.550 0.005 0.000 0.288 666 Y C 2.650 178.522 175.900 -0.047 0.000 1.146 666 Y CA 1.581 59.644 58.100 -0.063 0.000 1.164 666 Y CB -0.159 38.269 38.460 -0.053 0.000 0.982 666 Y HN -0.020 nan 8.280 nan 0.000 0.515 667 R N -0.755 119.798 120.500 0.089 0.000 2.070 667 R HA -0.174 4.169 4.340 0.004 0.000 0.233 667 R C 2.511 178.818 176.300 0.012 0.000 1.137 667 R CA 1.847 57.970 56.100 0.038 0.000 0.945 667 R CB -1.012 29.300 30.300 0.020 0.000 0.845 667 R HN 0.569 nan 8.270 nan 0.000 0.430 668 C N -1.016 118.283 119.300 -0.001 0.000 2.485 668 C HA 0.214 4.677 4.460 0.004 0.000 0.278 668 C C 2.245 177.225 174.990 -0.018 0.000 1.356 668 C CA 0.208 59.226 59.018 -0.001 0.000 1.747 668 C CB -0.335 27.416 27.740 0.019 0.000 2.001 668 C HN 0.352 nan 8.230 nan 0.000 0.501 669 R N 0.046 120.515 120.500 -0.051 0.000 2.394 669 R HA 0.299 4.642 4.340 0.004 0.000 0.220 669 R C 1.579 177.827 176.300 -0.087 0.000 0.887 669 R CA 0.847 56.903 56.100 -0.074 0.000 1.034 669 R CB 0.385 30.613 30.300 -0.121 0.000 1.179 669 R HN 0.674 nan 8.270 nan 0.000 0.561 670 G N 0.029 108.774 108.800 -0.092 0.000 2.136 670 G HA2 -0.175 3.787 3.960 0.004 0.000 0.242 670 G HA3 -0.175 3.787 3.960 0.004 0.000 0.242 670 G C 0.106 174.865 174.900 -0.235 0.000 0.989 670 G CA 0.130 45.179 45.100 -0.085 0.000 0.682 670 G HN 0.779 nan 8.290 nan 0.000 0.522 671 G N -2.426 106.083 108.800 -0.485 0.000 2.328 671 G HA2 0.533 4.495 3.960 0.004 0.000 0.299 671 G HA3 0.533 4.495 3.960 0.004 0.000 0.299 671 G C -0.860 173.647 174.900 -0.655 0.000 1.435 671 G CA 0.322 44.864 45.100 -0.931 0.000 0.865 671 G HN 1.839 nan 8.290 nan 0.000 0.601 672 C N 2.521 121.470 119.300 -0.586 0.000 2.781 672 C HA 0.713 5.176 4.460 0.004 0.000 0.348 672 C C -2.497 172.415 174.990 -0.131 0.000 1.051 672 C CA -1.320 57.553 59.018 -0.243 0.000 1.347 672 C CB 0.787 28.431 27.740 -0.161 0.000 1.846 672 C HN 0.677 nan 8.230 nan 0.000 0.473 673 P HA 0.449 nan 4.420 nan 0.000 0.271 673 P C -0.716 176.511 177.300 -0.122 0.000 1.216 673 P CA 0.413 63.207 63.100 -0.510 0.000 0.771 673 P CB 1.303 32.413 31.700 -0.983 0.000 0.864 674 A N 1.998 124.810 122.820 -0.012 0.000 2.459 674 A HA 0.392 4.715 4.320 0.004 0.000 0.296 674 A C -1.143 176.499 177.584 0.096 0.000 1.039 674 A CA -0.518 51.592 52.037 0.122 0.000 0.698 674 A CB 1.163 20.363 19.000 0.332 0.000 1.261 674 A HN 0.441 nan 8.150 nan 0.000 0.405 675 D N 2.184 122.620 120.400 0.059 0.000 2.456 675 D HA 0.141 4.784 4.640 0.004 0.000 0.219 675 D C 0.869 177.292 176.300 0.206 0.000 1.126 675 D CA -0.521 53.541 54.000 0.103 0.000 0.890 675 D CB 0.204 40.993 40.800 -0.019 0.000 1.025 675 D HN 0.594 nan 8.370 nan 0.000 0.511 676 W N 3.831 125.165 121.300 0.056 0.000 2.305 676 W HA -0.294 4.369 4.660 0.005 0.000 0.308 676 W C 1.649 178.207 176.519 0.065 0.000 1.226 676 W CA 1.304 58.674 57.345 0.041 0.000 1.253 676 W CB 0.008 29.471 29.460 0.004 0.000 1.146 676 W HN 0.296 nan 8.180 nan 0.000 0.507 677 V N -0.406 119.831 119.914 0.538 0.000 2.469 677 V HA -0.309 3.814 4.120 0.004 0.000 0.251 677 V C 1.500 177.739 176.094 0.242 0.000 1.064 677 V CA 2.117 64.684 62.300 0.445 0.000 1.066 677 V CB -0.829 31.253 31.823 0.431 0.000 0.667 677 V HN 0.328 nan 8.190 nan 0.000 0.461 678 W N -1.697 119.591 121.300 -0.018 0.000 2.683 678 W HA 0.246 4.908 4.660 0.004 0.000 0.267 678 W C 2.142 178.560 176.519 -0.169 0.000 1.243 678 W CA -0.234 57.066 57.345 -0.075 0.000 1.380 678 W CB -0.305 29.128 29.460 -0.045 0.000 1.063 678 W HN 0.064 nan 8.180 nan 0.000 0.599 679 I N 0.304 120.859 120.570 -0.026 0.000 2.179 679 I HA -0.132 4.041 4.170 0.004 0.000 0.242 679 I C 0.759 176.693 176.117 -0.305 0.000 1.088 679 I CA 0.883 62.036 61.300 -0.245 0.000 1.357 679 I CB -1.712 36.070 38.000 -0.363 0.000 1.051 679 I HN -0.407 nan 8.210 nan 0.000 0.409 680 V N 4.166 123.799 119.914 -0.467 0.000 2.475 680 V HA 0.001 4.123 4.120 0.004 0.000 0.292 680 V C -1.912 174.021 176.094 -0.269 0.000 1.003 680 V CA -0.865 61.155 62.300 -0.467 0.000 1.120 680 V CB -0.578 30.705 31.823 -0.899 0.000 0.937 680 V HN 0.172 nan 8.190 nan 0.000 0.476 681 P HA 0.148 nan 4.420 nan 0.000 0.269 681 P C -1.884 175.303 177.300 -0.188 0.000 1.209 681 P CA -1.320 61.672 63.100 -0.180 0.000 0.776 681 P CB 0.041 31.637 31.700 -0.173 0.000 0.876 682 P HA 0.020 nan 4.420 nan 0.000 0.249 682 P C -0.044 177.157 177.300 -0.166 0.000 1.241 682 P CA 0.977 63.975 63.100 -0.170 0.000 0.781 682 P CB -0.010 31.584 31.700 -0.177 0.000 1.088 683 M N -4.461 115.009 119.600 -0.217 0.000 2.531 683 M HA 0.530 5.013 4.480 0.004 0.000 0.286 683 M C -0.344 175.853 176.300 -0.172 0.000 1.232 683 M CA -0.578 54.604 55.300 -0.196 0.000 0.877 683 M CB 2.005 34.463 32.600 -0.237 0.000 1.726 683 M HN -0.364 nan 8.290 nan 0.000 0.463 684 S N 0.805 116.451 115.700 -0.090 0.000 3.587 684 S HA -0.167 4.305 4.470 0.004 0.000 0.337 684 S C 1.030 175.602 174.600 -0.047 0.000 1.119 684 S CA 0.908 59.092 58.200 -0.027 0.000 0.976 684 S CB -1.811 61.439 63.200 0.082 0.000 0.922 684 S HN 1.185 nan 8.310 nan 0.000 0.503 685 G N 2.088 110.832 108.800 -0.094 0.000 2.514 685 G HA2 -0.292 3.670 3.960 0.004 0.000 0.217 685 G HA3 -0.292 3.670 3.960 0.004 0.000 0.217 685 G C 1.510 176.286 174.900 -0.206 0.000 1.198 685 G CA 1.571 46.626 45.100 -0.075 0.000 0.780 685 G HN 1.183 nan 8.290 nan 0.000 0.565 686 S N 0.915 116.191 115.700 -0.707 0.000 2.474 686 S HA -0.053 4.419 4.470 0.004 0.000 0.235 686 S C 2.233 176.811 174.600 -0.037 0.000 0.997 686 S CA 1.178 58.849 58.200 -0.883 0.000 0.949 686 S CB -0.489 61.909 63.200 -1.336 0.000 0.766 686 S HN 0.729 nan 8.310 nan 0.000 0.517 687 I N 0.910 121.487 120.570 0.013 0.000 3.735 687 I HA 0.255 4.427 4.170 0.004 0.000 0.310 687 I C 0.405 176.650 176.117 0.213 0.000 1.270 687 I CA -0.167 61.213 61.300 0.134 0.000 1.207 687 I CB -0.669 37.406 38.000 0.125 0.000 1.013 687 I HN 0.251 nan 8.210 nan 0.000 0.452 688 T N -1.658 113.016 114.554 0.201 0.000 2.859 688 T HA 0.465 4.818 4.350 0.004 0.000 0.281 688 T C -1.664 173.210 174.700 0.290 0.000 1.005 688 T CA -1.954 60.276 62.100 0.216 0.000 1.025 688 T CB 1.747 70.693 68.868 0.131 0.000 0.977 688 T HN -0.094 nan 8.240 nan 0.000 0.458 689 P HA -0.050 nan 4.420 nan 0.000 0.223 689 P C 1.849 179.353 177.300 0.340 0.000 1.151 689 P CA 0.734 64.022 63.100 0.313 0.000 0.787 689 P CB -0.355 31.469 31.700 0.206 0.000 0.788 690 V N -3.613 116.448 119.914 0.246 0.000 2.490 690 V HA -0.232 3.891 4.120 0.004 0.000 0.250 690 V C 2.302 178.472 176.094 0.128 0.000 1.061 690 V CA 1.308 63.708 62.300 0.167 0.000 1.064 690 V CB -2.280 29.563 31.823 0.033 0.000 0.670 690 V HN -0.125 nan 8.190 nan 0.000 0.461 691 F N 1.886 121.829 119.950 -0.011 0.000 2.120 691 F HA -0.213 4.316 4.527 0.004 0.000 0.300 691 F C 2.486 178.395 175.800 0.181 0.000 1.095 691 F CA 2.462 60.458 58.000 -0.007 0.000 1.249 691 F CB -0.299 38.585 39.000 -0.194 0.000 0.995 691 F HN 0.308 nan 8.300 nan 0.000 0.480 692 H N -1.422 117.946 119.070 0.496 0.000 2.526 692 H HA 0.115 4.673 4.556 0.004 0.000 0.274 692 H C 0.249 175.811 175.328 0.390 0.000 0.999 692 H CA 0.116 56.424 56.048 0.434 0.000 1.157 692 H CB -0.059 29.942 29.762 0.398 0.000 1.407 692 H HN 0.204 nan 8.280 nan 0.000 0.568 693 Q N 2.165 122.233 119.800 0.446 0.000 2.398 693 Q HA 0.130 4.473 4.340 0.004 0.000 0.251 693 Q C -0.504 175.729 176.000 0.388 0.000 0.999 693 Q CA -0.377 55.644 55.803 0.362 0.000 0.874 693 Q CB 0.472 29.394 28.738 0.307 0.000 1.215 693 Q HN 0.269 nan 8.270 nan 0.000 0.470 694 E N 3.796 124.178 120.200 0.303 0.000 2.502 694 E HA 0.078 4.431 4.350 0.004 0.000 0.261 694 E C -0.378 176.359 176.600 0.228 0.000 0.974 694 E CA 0.687 57.220 56.400 0.222 0.000 0.936 694 E CB 0.523 30.339 29.700 0.193 0.000 0.926 694 E HN 0.580 nan 8.360 nan 0.000 0.459 695 M N 2.658 122.397 119.600 0.231 0.000 2.484 695 M HA 0.398 4.881 4.480 0.004 0.000 0.289 695 M C -1.058 175.365 176.300 0.204 0.000 1.206 695 M CA -0.749 54.704 55.300 0.256 0.000 0.892 695 M CB 1.598 34.389 32.600 0.318 0.000 1.712 695 M HN 0.236 nan 8.290 nan 0.000 0.462 696 L N 1.999 123.358 121.223 0.227 0.000 2.307 696 L HA 0.534 4.876 4.340 0.004 0.000 0.284 696 L C -0.330 176.636 176.870 0.160 0.000 1.023 696 L CA -0.356 54.617 54.840 0.222 0.000 0.810 696 L CB 1.625 43.868 42.059 0.307 0.000 1.231 696 L HN 0.724 nan 8.230 nan 0.000 0.423 697 N N 2.732 121.521 118.700 0.148 0.000 2.392 697 N HA 0.555 5.298 4.740 0.004 0.000 0.283 697 N C -1.796 173.790 175.510 0.125 0.000 1.003 697 N CA -0.380 52.688 53.050 0.029 0.000 0.892 697 N CB 1.536 40.047 38.487 0.041 0.000 1.193 697 N HN 0.519 nan 8.380 nan 0.000 0.487 698 Y N -0.194 120.128 120.300 0.036 0.000 2.641 698 Y HA 0.429 4.982 4.550 0.004 0.000 0.333 698 Y C -1.395 174.514 175.900 0.015 0.000 1.174 698 Y CA -1.301 56.817 58.100 0.030 0.000 1.057 698 Y CB 0.723 39.214 38.460 0.052 0.000 1.322 698 Y HN 0.250 nan 8.280 nan 0.000 0.457 699 R N 2.461 123.075 120.500 0.191 0.000 2.207 699 R HA 0.640 4.983 4.340 0.004 0.000 0.334 699 R C -1.177 175.204 176.300 0.135 0.000 1.013 699 R CA -0.458 55.697 56.100 0.093 0.000 0.858 699 R CB 0.760 31.095 30.300 0.059 0.000 1.094 699 R HN 0.654 nan 8.270 nan 0.000 0.457 700 L N 1.858 123.131 121.223 0.083 0.000 2.334 700 L HA 0.576 4.919 4.340 0.004 0.000 0.272 700 L C 0.451 177.339 176.870 0.031 0.000 1.020 700 L CA -0.953 53.934 54.840 0.078 0.000 0.812 700 L CB 2.019 44.124 42.059 0.077 0.000 1.264 700 L HN 0.613 nan 8.230 nan 0.000 0.439 701 T N -1.289 113.290 114.554 0.041 0.000 2.918 701 T HA 0.595 4.948 4.350 0.004 0.000 0.286 701 T C -2.627 172.112 174.700 0.064 0.000 1.026 701 T CA -2.213 59.900 62.100 0.021 0.000 1.031 701 T CB 1.581 70.466 68.868 0.028 0.000 1.046 701 T HN 0.225 nan 8.240 nan 0.000 0.479 702 P HA 0.324 nan 4.420 nan 0.000 0.269 702 P C -0.570 176.643 177.300 -0.145 0.000 1.217 702 P CA -0.202 62.849 63.100 -0.082 0.000 0.783 702 P CB 0.448 32.071 31.700 -0.128 0.000 0.898 703 S N 0.448 116.012 115.700 -0.227 0.000 2.570 703 S HA 0.608 5.080 4.470 0.004 0.000 0.270 703 S C -1.524 172.881 174.600 -0.324 0.000 1.149 703 S CA -0.839 57.233 58.200 -0.214 0.000 0.837 703 S CB 0.591 63.743 63.200 -0.080 0.000 1.124 703 S HN 0.132 nan 8.310 nan 0.000 0.465 704 F N 1.847 121.769 119.950 -0.047 0.000 2.385 704 F HA 0.525 5.055 4.527 0.004 0.000 0.360 704 F C 0.842 176.629 175.800 -0.022 0.000 1.122 704 F CA -0.347 57.632 58.000 -0.035 0.000 1.090 704 F CB 1.266 40.212 39.000 -0.091 0.000 1.150 704 F HN 0.521 nan 8.300 nan 0.000 0.472 705 E N 1.967 122.273 120.200 0.176 0.000 2.263 705 E HA 0.610 4.963 4.350 0.004 0.000 0.264 705 E C -0.605 176.045 176.600 0.083 0.000 0.923 705 E CA -1.000 55.451 56.400 0.085 0.000 0.802 705 E CB 2.108 31.833 29.700 0.041 0.000 1.228 705 E HN 0.571 nan 8.360 nan 0.000 0.417 706 A N 1.582 124.423 122.820 0.034 0.000 2.351 706 A HA 0.359 4.681 4.320 0.004 0.000 0.257 706 A C -0.056 177.526 177.584 -0.003 0.000 1.087 706 A CA -0.175 51.871 52.037 0.015 0.000 0.798 706 A CB 0.258 19.260 19.000 0.003 0.000 1.033 706 A HN 0.591 nan 8.150 nan 0.000 0.488 707 Q N 1.041 120.821 119.800 -0.032 0.000 2.416 707 Q HA 0.662 5.004 4.340 0.004 0.000 0.281 707 Q C -2.934 172.992 176.000 -0.123 0.000 1.067 707 Q CA -2.032 53.734 55.803 -0.062 0.000 0.809 707 Q CB 1.349 30.058 28.738 -0.049 0.000 1.418 707 Q HN 0.520 nan 8.270 nan 0.000 0.411 708 P HA 0.025 nan 4.420 nan 0.000 0.266 708 P C -0.722 176.360 177.300 -0.363 0.000 1.195 708 P CA 0.047 63.022 63.100 -0.209 0.000 0.768 708 P CB 0.466 32.062 31.700 -0.174 0.000 0.838 709 D N 3.925 124.008 120.400 -0.528 0.000 2.488 709 D HA -0.011 4.632 4.640 0.004 0.000 0.238 709 D C -1.056 174.568 176.300 -1.127 0.000 1.138 709 D CA -0.803 52.593 54.000 -1.006 0.000 0.873 709 D CB 0.584 40.465 40.800 -1.531 0.000 1.183 709 D HN 0.311 nan 8.370 nan 0.000 0.458 710 P HA -0.092 nan 4.420 nan 0.000 0.229 710 P C 1.289 178.005 177.300 -0.972 0.000 1.160 710 P CA 0.755 63.271 63.100 -0.974 0.000 0.777 710 P CB -0.102 30.908 31.700 -1.149 0.000 0.814 711 W N 0.110 120.907 121.300 -0.839 0.000 2.525 711 W HA 0.098 4.761 4.660 0.004 0.000 0.259 711 W C 1.384 177.891 176.519 -0.019 0.000 1.253 711 W CA 0.262 57.398 57.345 -0.348 0.000 1.262 711 W CB -2.088 27.347 29.460 -0.041 0.000 1.122 711 W HN -0.171 nan 8.180 nan 0.000 0.607 712 N N 0.394 118.927 118.700 -0.278 0.000 2.446 712 N HA -0.058 4.685 4.740 0.004 0.000 0.179 712 N C 1.517 176.996 175.510 -0.051 0.000 1.054 712 N CA 2.039 55.029 53.050 -0.099 0.000 0.905 712 N CB -0.127 38.228 38.487 -0.219 0.000 0.973 712 N HN 0.503 nan 8.380 nan 0.000 0.448 713 T N -3.932 110.564 114.554 -0.097 0.000 2.989 713 T HA 0.049 4.401 4.350 0.004 0.000 0.250 713 T C 0.697 175.392 174.700 -0.008 0.000 0.981 713 T CA -0.225 61.840 62.100 -0.058 0.000 0.980 713 T CB -0.099 68.704 68.868 -0.108 0.000 1.133 713 T HN 0.075 nan 8.240 nan 0.000 0.489 714 H N 1.496 120.507 119.070 -0.098 0.000 3.001 714 H HA 0.398 4.956 4.556 0.004 0.000 0.334 714 H C -0.645 174.628 175.328 -0.093 0.000 1.034 714 H CA 0.242 56.217 56.048 -0.122 0.000 1.420 714 H CB 0.446 30.126 29.762 -0.138 0.000 1.405 714 H HN 0.078 nan 8.280 nan 0.000 0.593 715 V N 7.145 126.617 119.914 -0.737 0.000 2.333 715 V HA 0.032 4.155 4.120 0.004 0.000 0.274 715 V C -0.483 175.237 176.094 -0.623 0.000 1.028 715 V CA -0.501 61.544 62.300 -0.425 0.000 0.851 715 V CB -0.085 31.575 31.823 -0.272 0.000 1.000 715 V HN 0.753 nan 8.190 nan 0.000 0.456 716 W N 5.375 126.573 121.300 -0.170 0.000 2.368 716 W HA 0.286 4.949 4.660 0.004 0.000 0.316 716 W C 1.376 177.883 176.519 -0.019 0.000 1.375 716 W CA -0.269 57.081 57.345 0.009 0.000 1.261 716 W CB 0.541 30.073 29.460 0.120 0.000 1.298 716 W HN 0.540 nan 8.180 nan 0.000 0.539 717 K N 2.795 123.305 120.400 0.183 0.000 2.044 717 K HA 0.225 4.548 4.320 0.004 0.000 0.204 717 K C 1.150 177.835 176.600 0.142 0.000 1.049 717 K CA 0.978 57.330 56.287 0.107 0.000 0.945 717 K CB -0.304 32.224 32.500 0.047 0.000 0.724 717 K HN 0.721 nan 8.250 nan 0.000 0.440 718 G N 0.000 108.921 108.800 0.201 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.186 45.100 0.143 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925