REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nlr_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.507 176.300 0.344 0.000 0.893 299 R CA 0.000 56.274 56.100 0.291 0.000 0.921 299 R CB 0.000 30.478 30.300 0.296 0.000 0.687 300 F N 2.918 122.946 119.950 0.130 0.000 2.325 300 F HA 0.515 4.125 4.527 -1.530 0.000 0.369 300 F C -0.401 175.452 175.800 0.088 0.000 1.095 300 F CA -0.753 57.328 58.000 0.135 0.000 1.082 300 F CB 1.344 40.381 39.000 0.062 0.000 1.289 300 F HN -0.070 nan 8.300 nan 0.000 0.462 301 L N 3.791 125.133 121.223 0.198 0.000 2.343 301 L HA 0.534 3.956 4.340 -1.530 0.000 0.275 301 L C -0.019 176.904 176.870 0.089 0.000 1.056 301 L CA -0.879 53.995 54.840 0.056 0.000 0.804 301 L CB 1.573 43.543 42.059 -0.148 0.000 1.203 301 L HN 0.447 nan 8.230 nan 0.000 0.440 302 K N 1.680 122.110 120.400 0.050 0.000 2.156 302 K HA 0.667 4.069 4.320 -1.530 0.000 0.254 302 K C -1.128 175.466 176.600 -0.009 0.000 0.950 302 K CA -0.766 55.532 56.287 0.020 0.000 0.849 302 K CB 2.568 35.066 32.500 -0.004 0.000 1.100 302 K HN 0.412 nan 8.250 nan 0.000 0.434 303 V N -0.765 119.111 119.914 -0.063 0.000 2.531 303 V HA 0.514 3.716 4.120 -1.530 0.000 0.301 303 V C -0.723 175.289 176.094 -0.137 0.000 1.034 303 V CA -0.974 61.285 62.300 -0.068 0.000 0.865 303 V CB 1.436 33.220 31.823 -0.064 0.000 0.995 303 V HN 0.748 nan 8.190 nan 0.000 0.424 304 K N 3.756 124.070 120.400 -0.143 0.000 2.156 304 K HA 0.453 3.855 4.320 -1.530 0.000 0.254 304 K C -0.531 175.939 176.600 -0.216 0.000 0.950 304 K CA -0.676 55.437 56.287 -0.291 0.000 0.849 304 K CB 1.573 33.721 32.500 -0.586 0.000 1.100 304 K HN 0.894 nan 8.250 nan 0.000 0.434 305 N N 3.713 122.303 118.700 -0.183 0.000 2.422 305 N HA 0.095 3.917 4.740 -1.530 0.000 0.266 305 N C -0.491 174.985 175.510 -0.058 0.000 1.007 305 N CA -0.306 52.741 53.050 -0.005 0.000 0.941 305 N CB 0.539 39.047 38.487 0.035 0.000 1.115 305 N HN 0.689 nan 8.380 nan 0.000 0.492 306 W N 1.890 123.272 121.300 0.137 0.000 3.290 306 W HA 0.223 3.965 4.660 -1.531 0.000 0.287 306 W C 1.941 178.518 176.519 0.097 0.000 1.288 306 W CA -0.301 57.117 57.345 0.122 0.000 1.725 306 W CB 0.508 30.066 29.460 0.162 0.000 1.103 306 W HN 0.658 nan 8.180 nan 0.000 0.670 307 E N -0.230 120.112 120.200 0.237 0.000 2.251 307 E HA -0.091 3.341 4.350 -1.530 0.000 0.194 307 E C 1.817 178.434 176.600 0.028 0.000 0.964 307 E CA 1.615 58.042 56.400 0.044 0.000 0.868 307 E CB 0.234 29.852 29.700 -0.137 0.000 0.828 307 E HN 0.199 nan 8.360 nan 0.000 0.481 308 T N -2.896 111.677 114.554 0.031 0.000 2.985 308 T HA 0.132 3.564 4.350 -1.530 0.000 0.254 308 T C 0.445 175.126 174.700 -0.031 0.000 1.021 308 T CA 0.398 62.498 62.100 0.000 0.000 0.957 308 T CB 0.396 69.265 68.868 0.003 0.000 1.047 308 T HN -0.007 nan 8.240 nan 0.000 0.511 309 D N 0.119 120.480 120.400 -0.065 0.000 2.978 309 D HA -0.131 3.591 4.640 -1.530 0.000 0.205 309 D C 0.009 176.219 176.300 -0.150 0.000 1.093 309 D CA 0.714 54.630 54.000 -0.139 0.000 1.006 309 D CB -1.877 38.863 40.800 -0.100 0.000 1.116 309 D HN 0.474 nan 8.370 nan 0.000 0.419 310 V N 1.135 120.984 119.914 -0.108 0.000 2.557 310 V HA 0.093 3.295 4.120 -1.530 0.000 0.301 310 V C 0.966 176.969 176.094 -0.151 0.000 1.026 310 V CA 0.124 62.360 62.300 -0.107 0.000 1.137 310 V CB 1.347 33.123 31.823 -0.077 0.000 0.917 310 V HN -0.023 nan 8.190 nan 0.000 0.484 311 V N 7.016 126.842 119.914 -0.146 0.000 2.459 311 V HA 0.504 3.706 4.120 -1.530 0.000 0.295 311 V C -0.073 175.928 176.094 -0.154 0.000 1.029 311 V CA -0.526 61.677 62.300 -0.161 0.000 0.874 311 V CB 1.549 33.287 31.823 -0.141 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.438 312 L N 3.507 124.596 121.223 -0.224 0.000 2.346 312 L HA 0.650 4.072 4.340 -1.530 0.000 0.274 312 L C 0.050 176.847 176.870 -0.122 0.000 1.007 312 L CA -0.440 54.233 54.840 -0.278 0.000 0.818 312 L CB 2.313 43.894 42.059 -0.797 0.000 1.284 312 L HN 0.540 nan 8.230 nan 0.000 0.424 313 T N 0.275 114.876 114.554 0.079 0.000 2.767 313 T HA 0.201 3.633 4.350 -1.530 0.000 0.284 313 T C -0.650 174.268 174.700 0.363 0.000 0.973 313 T CA -0.435 61.780 62.100 0.192 0.000 0.996 313 T CB 1.403 70.386 68.868 0.191 0.000 0.927 313 T HN 0.440 nan 8.240 nan 0.000 0.456 314 D N 2.115 122.720 120.400 0.341 0.000 2.280 314 D HA 0.247 3.969 4.640 -1.530 0.000 0.236 314 D C 0.735 177.139 176.300 0.173 0.000 1.082 314 D CA -0.376 53.816 54.000 0.321 0.000 0.834 314 D CB 1.574 42.591 40.800 0.362 0.000 1.100 314 D HN 0.638 nan 8.370 nan 0.000 0.486 315 T N 1.007 115.548 114.554 -0.022 0.000 2.955 315 T HA -0.028 3.404 4.350 -1.530 0.000 0.251 315 T C 1.831 176.317 174.700 -0.357 0.000 1.002 315 T CA -0.247 61.678 62.100 -0.292 0.000 0.970 315 T CB 0.130 68.758 68.868 -0.401 0.000 1.091 315 T HN 0.235 nan 8.240 nan 0.000 0.495 316 L N 3.251 124.346 121.223 -0.213 0.000 2.127 316 L HA -0.103 3.319 4.340 -1.530 0.000 0.211 316 L C 2.602 179.260 176.870 -0.352 0.000 1.089 316 L CA 1.858 56.577 54.840 -0.202 0.000 0.757 316 L CB -0.881 41.135 42.059 -0.071 0.000 0.899 316 L HN 0.587 nan 8.230 nan 0.000 0.434 317 H N -1.317 117.361 119.070 -0.653 0.000 2.489 317 H HA -0.141 3.497 4.556 -1.530 0.000 0.293 317 H C 1.974 176.963 175.328 -0.565 0.000 1.066 317 H CA 1.565 56.905 56.048 -1.180 0.000 1.305 317 H CB -0.722 28.318 29.762 -1.203 0.000 1.386 317 H HN 0.431 nan 8.280 nan 0.000 0.551 318 L N 0.710 121.310 121.223 -1.038 0.000 2.141 318 L HA -0.110 3.312 4.340 -1.530 0.000 0.209 318 L C 2.343 179.000 176.870 -0.356 0.000 1.094 318 L CA 1.282 55.722 54.840 -0.666 0.000 0.763 318 L CB -0.310 41.378 42.059 -0.618 0.000 0.908 318 L HN 0.157 nan 8.230 nan 0.000 0.437 319 K N -0.195 120.024 120.400 -0.302 0.000 2.555 319 K HA -0.003 3.399 4.320 -1.530 0.000 0.193 319 K C 1.018 177.558 176.600 -0.100 0.000 1.032 319 K CA -0.036 56.153 56.287 -0.164 0.000 1.004 319 K CB -0.029 32.398 32.500 -0.122 0.000 0.804 319 K HN 0.132 nan 8.250 nan 0.000 0.496 320 S N 0.084 115.706 115.700 -0.131 0.000 2.560 320 S HA -0.030 3.522 4.470 -1.530 0.000 0.284 320 S C 0.996 175.592 174.600 -0.007 0.000 1.327 320 S CA 0.092 58.283 58.200 -0.015 0.000 1.055 320 S CB 1.107 64.302 63.200 -0.008 0.000 0.868 320 S HN 0.223 nan 8.310 nan 0.000 0.506 321 T N 4.153 118.723 114.554 0.027 0.000 3.286 321 T HA 0.331 3.763 4.350 -1.530 0.000 0.237 321 T C 0.658 175.373 174.700 0.024 0.000 0.969 321 T CA -0.114 61.995 62.100 0.016 0.000 1.298 321 T CB -0.534 68.343 68.868 0.015 0.000 1.053 321 T HN 0.592 nan 8.240 nan 0.000 0.402 322 L N 2.118 123.361 121.223 0.033 0.000 2.472 322 L HA 0.268 3.690 4.340 -1.530 0.000 0.273 322 L C 0.466 177.362 176.870 0.042 0.000 1.254 322 L CA 0.111 54.970 54.840 0.032 0.000 0.823 322 L CB 0.103 42.178 42.059 0.027 0.000 1.096 322 L HN 0.416 nan 8.230 nan 0.000 0.521 323 E N -0.844 119.379 120.200 0.038 0.000 2.227 323 E HA 0.184 3.615 4.350 -1.530 0.000 0.268 323 E C 0.295 176.923 176.600 0.047 0.000 0.990 323 E CA -0.093 56.332 56.400 0.042 0.000 0.856 323 E CB 1.543 31.263 29.700 0.033 0.000 1.159 323 E HN 0.701 nan 8.360 nan 0.000 0.401 324 T N -1.912 112.673 114.554 0.052 0.000 3.037 324 T HA 0.240 3.672 4.350 -1.530 0.000 0.252 324 T C 1.376 176.106 174.700 0.050 0.000 1.073 324 T CA 0.447 62.581 62.100 0.056 0.000 1.091 324 T CB 0.276 69.184 68.868 0.067 0.000 0.935 324 T HN 0.773 nan 8.240 nan 0.000 0.488 325 G N 0.530 109.357 108.800 0.045 0.000 2.258 325 G HA2 -0.252 2.790 3.960 -1.530 0.000 0.233 325 G HA3 -0.252 2.790 3.960 -1.530 0.000 0.233 325 G C 0.351 175.278 174.900 0.045 0.000 1.006 325 G CA -0.188 44.939 45.100 0.044 0.000 0.620 325 G HN 0.750 nan 8.290 nan 0.000 0.511 326 C N 1.755 121.082 119.300 0.045 0.000 2.595 326 C HA 0.803 4.345 4.460 -1.530 0.000 0.384 326 C C 1.175 176.187 174.990 0.036 0.000 1.289 326 C CA 0.660 59.703 59.018 0.042 0.000 2.372 326 C CB 0.830 28.593 27.740 0.039 0.000 2.593 326 C HN 1.009 nan 8.230 nan 0.000 0.639 327 T N -1.245 113.330 114.554 0.034 0.000 2.742 327 T HA 0.395 3.827 4.350 -1.530 0.000 0.282 327 T C 0.414 175.104 174.700 -0.016 0.000 1.025 327 T CA -0.495 61.618 62.100 0.021 0.000 1.020 327 T CB 0.977 69.878 68.868 0.054 0.000 1.317 327 T HN 0.543 nan 8.240 nan 0.000 0.538 328 E N -0.214 119.933 120.200 -0.089 0.000 2.265 328 E HA -0.060 3.372 4.350 -1.530 0.000 0.196 328 E C 1.692 178.168 176.600 -0.206 0.000 0.996 328 E CA 1.236 57.529 56.400 -0.178 0.000 0.832 328 E CB -0.225 29.302 29.700 -0.288 0.000 0.756 328 E HN 0.568 nan 8.360 nan 0.000 0.491 329 H N -0.872 118.204 119.070 0.010 0.000 2.520 329 H HA 0.339 3.977 4.556 -1.530 0.000 0.279 329 H C 0.404 175.737 175.328 0.008 0.000 0.990 329 H CA 0.441 56.494 56.048 0.008 0.000 1.288 329 H CB 0.729 30.497 29.762 0.009 0.000 1.446 329 H HN 0.136 nan 8.280 nan 0.000 0.538 330 I N 0.195 120.835 120.570 0.117 0.000 2.692 330 I HA 0.195 3.447 4.170 -1.530 0.000 0.293 330 I C -1.157 174.990 176.117 0.049 0.000 1.200 330 I CA -0.748 60.597 61.300 0.075 0.000 1.036 330 I CB 2.025 40.069 38.000 0.074 0.000 1.258 330 I HN -0.011 nan 8.210 nan 0.000 0.421 331 C N 7.862 127.184 119.300 0.037 0.000 2.285 331 C HA 0.498 4.040 4.460 -1.530 0.000 0.335 331 C C 0.984 175.997 174.990 0.039 0.000 1.267 331 C CA -0.513 58.524 59.018 0.032 0.000 1.762 331 C CB 0.352 28.102 27.740 0.017 0.000 2.365 331 C HN 0.876 nan 8.230 nan 0.000 0.527 332 M N 4.693 124.321 119.600 0.047 0.000 2.475 332 M HA 0.166 3.728 4.480 -1.530 0.000 0.261 332 M C 1.950 178.294 176.300 0.073 0.000 1.177 332 M CA 0.218 55.552 55.300 0.056 0.000 0.979 332 M CB -0.179 32.454 32.600 0.054 0.000 1.482 332 M HN 1.023 nan 8.290 nan 0.000 0.484 333 G N 1.377 110.220 108.800 0.072 0.000 2.517 333 G HA2 -0.253 2.789 3.960 -1.530 0.000 0.222 333 G HA3 -0.253 2.789 3.960 -1.530 0.000 0.222 333 G C 1.470 176.459 174.900 0.148 0.000 1.109 333 G CA 1.660 46.819 45.100 0.099 0.000 0.746 333 G HN 0.588 nan 8.290 nan 0.000 0.576 334 S N -0.525 115.252 115.700 0.129 0.000 2.539 334 S HA 0.355 3.906 4.470 -1.530 0.000 0.221 334 S C 0.682 175.376 174.600 0.156 0.000 0.987 334 S CA -0.650 57.645 58.200 0.158 0.000 0.929 334 S CB 0.200 63.463 63.200 0.106 0.000 0.832 334 S HN 0.033 nan 8.310 nan 0.000 0.492 335 I N 3.150 123.798 120.570 0.131 0.000 2.517 335 I HA 0.102 3.354 4.170 -1.530 0.000 0.285 335 I C 1.678 177.890 176.117 0.158 0.000 1.106 335 I CA -0.095 61.274 61.300 0.115 0.000 1.402 335 I CB 0.402 38.449 38.000 0.078 0.000 1.399 335 I HN 0.030 nan 8.210 nan 0.000 0.535 336 V N 7.420 127.436 119.914 0.170 0.000 2.407 336 V HA -0.158 3.044 4.120 -1.530 0.000 0.248 336 V C 1.023 177.153 176.094 0.060 0.000 1.055 336 V CA 1.469 63.900 62.300 0.217 0.000 1.049 336 V CB -0.503 31.433 31.823 0.188 0.000 0.662 336 V HN 0.571 nan 8.190 nan 0.000 0.455 337 L N 0.842 122.076 121.223 0.020 0.000 2.492 337 L HA 0.441 3.863 4.340 -1.530 0.000 0.258 337 L C -2.271 174.615 176.870 0.028 0.000 1.028 337 L CA -1.346 53.492 54.840 -0.002 0.000 0.900 337 L CB 1.136 43.157 42.059 -0.064 0.000 1.191 337 L HN 0.128 nan 8.230 nan 0.000 0.459 351 K N 0.567 120.990 120.400 0.037 0.000 2.173 351 K HA -0.201 3.201 4.320 -1.530 0.000 0.207 351 K C 1.043 177.680 176.600 0.061 0.000 1.046 351 K CA 1.923 58.237 56.287 0.045 0.000 0.929 351 K CB -0.044 32.468 32.500 0.020 0.000 0.720 351 K HN 0.472 nan 8.250 nan 0.000 0.453 352 D N 0.498 120.927 120.400 0.048 0.000 2.123 352 D HA -0.117 3.605 4.640 -1.530 0.000 0.200 352 D C 1.925 178.266 176.300 0.068 0.000 0.976 352 D CA 1.172 55.206 54.000 0.056 0.000 0.831 352 D CB -0.096 40.725 40.800 0.036 0.000 0.974 352 D HN 0.278 nan 8.370 nan 0.000 0.469 353 Q N -0.336 119.496 119.800 0.054 0.000 2.187 353 Q HA -0.000 3.422 4.340 -1.530 0.000 0.199 353 Q C 1.923 177.958 176.000 0.059 0.000 0.957 353 Q CA 0.331 56.162 55.803 0.047 0.000 0.857 353 Q CB 0.072 28.829 28.738 0.033 0.000 0.929 353 Q HN 0.141 nan 8.270 nan 0.000 0.453 354 L N -0.254 121.019 121.223 0.083 0.000 2.072 354 L HA -0.058 3.364 4.340 -1.530 0.000 0.205 354 L C 1.869 178.807 176.870 0.113 0.000 1.079 354 L CA 1.535 56.439 54.840 0.107 0.000 0.752 354 L CB -0.517 41.623 42.059 0.134 0.000 0.906 354 L HN 0.134 nan 8.230 nan 0.000 0.436 355 F N 1.088 121.024 119.950 -0.024 0.000 2.146 355 F HA -0.008 3.600 4.527 -1.531 0.000 0.298 355 F C -0.594 175.188 175.800 -0.031 0.000 1.096 355 F CA 0.734 58.698 58.000 -0.060 0.000 1.275 355 F CB -1.618 37.343 39.000 -0.065 0.000 1.008 355 F HN 0.154 nan 8.300 nan 0.000 0.480 356 P HA -0.210 nan 4.420 nan 0.000 0.215 356 P C 2.124 179.329 177.300 -0.159 0.000 1.157 356 P CA 1.892 64.900 63.100 -0.153 0.000 0.874 356 P CB -0.161 31.523 31.700 -0.028 0.000 0.790 357 L N -1.034 120.147 121.223 -0.070 0.000 2.012 357 L HA -0.202 3.220 4.340 -1.530 0.000 0.210 357 L C 2.590 179.462 176.870 0.004 0.000 1.073 357 L CA 1.782 56.618 54.840 -0.008 0.000 0.748 357 L CB -1.403 40.675 42.059 0.031 0.000 0.891 357 L HN -0.051 nan 8.230 nan 0.000 0.431 358 A N -0.023 122.749 122.820 -0.080 0.000 1.865 358 A HA -0.277 3.125 4.320 -1.530 0.000 0.217 358 A C 2.423 179.926 177.584 -0.133 0.000 1.191 358 A CA 2.106 54.084 52.037 -0.099 0.000 0.623 358 A CB -0.553 18.199 19.000 -0.413 0.000 0.826 358 A HN 0.309 nan 8.150 nan 0.000 0.444 359 K N -0.648 119.485 120.400 -0.445 0.000 2.032 359 K HA -0.217 3.184 4.320 -1.530 0.000 0.209 359 K C 2.200 178.741 176.600 -0.099 0.000 1.048 359 K CA 1.751 57.808 56.287 -0.384 0.000 0.927 359 K CB -0.158 32.001 32.500 -0.568 0.000 0.712 359 K HN 0.656 nan 8.250 nan 0.000 0.441 360 E N -0.175 119.994 120.200 -0.052 0.000 2.072 360 E HA -0.183 3.249 4.350 -1.530 0.000 0.190 360 E C 1.956 178.622 176.600 0.110 0.000 0.982 360 E CA 0.808 57.227 56.400 0.032 0.000 0.803 360 E CB -0.166 29.550 29.700 0.027 0.000 0.755 360 E HN 0.286 nan 8.360 nan 0.000 0.453 361 F N 1.639 121.602 119.950 0.021 0.000 2.102 361 F HA -0.160 3.449 4.527 -1.529 0.000 0.298 361 F C 2.007 177.865 175.800 0.098 0.000 1.105 361 F CA 1.410 59.455 58.000 0.075 0.000 1.239 361 F CB -0.351 38.705 39.000 0.094 0.000 0.991 361 F HN -0.021 nan 8.300 nan 0.000 0.474 362 L N -0.110 121.061 121.223 -0.087 0.000 2.217 362 L HA -0.152 3.270 4.340 -1.530 0.000 0.211 362 L C 2.040 178.895 176.870 -0.026 0.000 1.107 362 L CA 0.964 55.741 54.840 -0.105 0.000 0.783 362 L CB -0.771 41.368 42.059 0.133 0.000 0.919 362 L HN 0.104 nan 8.230 nan 0.000 0.442 363 D N 0.061 120.488 120.400 0.045 0.000 2.117 363 D HA -0.194 3.527 4.640 -1.530 0.000 0.198 363 D C 2.249 178.606 176.300 0.094 0.000 0.982 363 D CA 1.332 55.433 54.000 0.168 0.000 0.828 363 D CB -0.119 40.884 40.800 0.339 0.000 0.967 363 D HN 0.544 nan 8.370 nan 0.000 0.464 364 Q N -0.278 119.503 119.800 -0.032 0.000 2.123 364 Q HA -0.195 3.227 4.340 -1.530 0.000 0.199 364 Q C 2.220 178.040 176.000 -0.299 0.000 0.966 364 Q CA 0.894 56.642 55.803 -0.092 0.000 0.845 364 Q CB -0.731 27.997 28.738 -0.017 0.000 0.907 364 Q HN 0.320 nan 8.270 nan 0.000 0.439 365 Y N 0.869 120.720 120.300 -0.750 0.000 2.097 365 Y HA -0.285 3.348 4.550 -1.529 0.000 0.282 365 Y C 1.610 177.052 175.900 -0.764 0.000 1.152 365 Y CA 1.676 59.053 58.100 -1.205 0.000 1.136 365 Y CB -0.537 37.078 38.460 -1.408 0.000 0.975 365 Y HN 0.086 nan 8.280 nan 0.000 0.498 366 Y N -0.713 119.152 120.300 -0.725 0.000 2.373 366 Y HA -0.155 3.477 4.550 -1.530 0.000 0.293 366 Y C 3.025 178.674 175.900 -0.418 0.000 1.129 366 Y CA 1.602 59.280 58.100 -0.704 0.000 1.226 366 Y CB -0.505 37.408 38.460 -0.911 0.000 1.000 366 Y HN 0.273 nan 8.280 nan 0.000 0.549 367 S N -0.742 114.906 115.700 -0.086 0.000 2.387 367 S HA -0.169 3.383 4.470 -1.530 0.000 0.226 367 S C 2.359 176.870 174.600 -0.148 0.000 1.026 367 S CA 1.227 59.422 58.200 -0.008 0.000 0.972 367 S CB -0.678 62.498 63.200 -0.039 0.000 0.814 367 S HN 0.535 nan 8.310 nan 0.000 0.477 368 S N 2.472 118.025 115.700 -0.245 0.000 2.400 368 S HA -0.093 3.459 4.470 -1.530 0.000 0.232 368 S C 1.840 176.296 174.600 -0.239 0.000 1.025 368 S CA 1.195 59.285 58.200 -0.183 0.000 0.993 368 S CB -1.101 62.042 63.200 -0.094 0.000 0.808 368 S HN 0.839 nan 8.310 nan 0.000 0.478 369 I N -2.183 118.119 120.570 -0.446 0.000 3.735 369 I HA 0.378 3.630 4.170 -1.530 0.000 0.310 369 I C 0.225 176.222 176.117 -0.200 0.000 1.270 369 I CA -0.187 60.892 61.300 -0.369 0.000 1.207 369 I CB -0.656 36.983 38.000 -0.602 0.000 1.013 369 I HN 0.070 nan 8.210 nan 0.000 0.452 370 K N 1.609 121.926 120.400 -0.137 0.000 3.125 370 K HA -0.146 3.256 4.320 -1.530 0.000 0.268 370 K C 0.218 176.817 176.600 -0.002 0.000 1.078 370 K CA 0.576 56.835 56.287 -0.046 0.000 0.775 370 K CB -1.325 31.153 32.500 -0.037 0.000 1.253 370 K HN 0.554 nan 8.250 nan 0.000 0.486 371 R N 0.125 120.636 120.500 0.018 0.000 2.690 371 R HA 0.153 3.575 4.340 -1.530 0.000 0.419 371 R C -0.375 176.009 176.300 0.139 0.000 1.090 371 R CA -0.497 55.660 56.100 0.095 0.000 1.064 371 R CB 0.304 30.703 30.300 0.166 0.000 1.391 371 R HN 0.112 nan 8.270 nan 0.000 0.586 372 F N 0.754 120.705 119.950 0.002 0.000 2.578 372 F HA 0.162 3.771 4.527 -1.531 0.000 0.376 372 F C 1.467 177.365 175.800 0.163 0.000 1.085 372 F CA 2.074 60.110 58.000 0.061 0.000 1.260 372 F CB 0.757 39.761 39.000 0.007 0.000 1.095 372 F HN 0.439 nan 8.300 nan 0.000 0.573 373 G N 2.744 111.423 108.800 -0.202 0.000 2.383 373 G HA2 -0.322 2.720 3.960 -1.530 0.000 0.229 373 G HA3 -0.322 2.720 3.960 -1.530 0.000 0.229 373 G C 0.525 175.329 174.900 -0.160 0.000 1.089 373 G CA 0.199 45.157 45.100 -0.236 0.000 0.640 373 G HN 1.317 nan 8.290 nan 0.000 0.510 374 S N 0.634 116.308 115.700 -0.043 0.000 2.527 374 S HA 0.112 3.664 4.470 -1.530 0.000 0.274 374 S C 1.274 175.813 174.600 -0.100 0.000 1.349 374 S CA 1.241 59.417 58.200 -0.039 0.000 1.011 374 S CB 0.890 64.101 63.200 0.020 0.000 0.837 374 S HN 0.673 nan 8.310 nan 0.000 0.524 375 K N 0.917 121.275 120.400 -0.071 0.000 2.097 375 K HA -0.075 3.326 4.320 -1.530 0.000 0.205 375 K C 2.436 178.981 176.600 -0.091 0.000 1.050 375 K CA 1.101 57.337 56.287 -0.086 0.000 0.938 375 K CB -0.814 31.655 32.500 -0.052 0.000 0.718 375 K HN 0.766 nan 8.250 nan 0.000 0.442 376 A N 0.638 123.430 122.820 -0.047 0.000 1.908 376 A HA -0.251 3.151 4.320 -1.530 0.000 0.218 376 A C 1.974 179.438 177.584 -0.201 0.000 1.181 376 A CA 1.823 53.850 52.037 -0.016 0.000 0.627 376 A CB -0.945 18.123 19.000 0.114 0.000 0.818 376 A HN 0.576 nan 8.150 nan 0.000 0.445 377 H N -1.247 117.465 119.070 -0.597 0.000 2.267 377 H HA -0.159 3.479 4.556 -1.530 0.000 0.297 377 H C 2.132 177.077 175.328 -0.639 0.000 1.080 377 H CA 1.669 57.004 56.048 -1.188 0.000 1.278 377 H CB -0.098 29.123 29.762 -0.902 0.000 1.365 377 H HN 0.333 nan 8.280 nan 0.000 0.489 378 M N 0.999 120.331 119.600 -0.447 0.000 2.080 378 M HA -0.173 3.389 4.480 -1.530 0.000 0.260 378 M C 1.797 177.968 176.300 -0.215 0.000 1.068 378 M CA 1.233 56.303 55.300 -0.382 0.000 1.109 378 M CB -0.924 31.500 32.600 -0.292 0.000 1.342 378 M HN 0.374 nan 8.290 nan 0.000 0.405 379 D N -0.194 120.113 120.400 -0.154 0.000 2.104 379 D HA -0.176 3.545 4.640 -1.530 0.000 0.194 379 D C 2.078 178.349 176.300 -0.049 0.000 0.994 379 D CA 1.251 55.203 54.000 -0.081 0.000 0.830 379 D CB -0.400 40.372 40.800 -0.047 0.000 0.959 379 D HN 0.154 nan 8.370 nan 0.000 0.452 380 R N 0.534 121.004 120.500 -0.049 0.000 2.105 380 R HA -0.105 3.316 4.340 -1.530 0.000 0.239 380 R C 2.000 178.319 176.300 0.032 0.000 1.135 380 R CA 0.725 56.842 56.100 0.028 0.000 0.967 380 R CB -0.824 29.531 30.300 0.092 0.000 0.861 380 R HN 0.107 nan 8.270 nan 0.000 0.442 381 L N 0.654 121.860 121.223 -0.027 0.000 2.027 381 L HA -0.063 3.358 4.340 -1.530 0.000 0.206 381 L C 2.211 179.135 176.870 0.090 0.000 1.074 381 L CA 2.052 56.916 54.840 0.041 0.000 0.745 381 L CB -1.207 40.815 42.059 -0.062 0.000 0.898 381 L HN 0.268 nan 8.230 nan 0.000 0.433 382 E N 0.012 120.209 120.200 -0.005 0.000 2.058 382 E HA -0.282 3.149 4.350 -1.530 0.000 0.194 382 E C 2.195 178.774 176.600 -0.035 0.000 0.997 382 E CA 1.882 58.257 56.400 -0.043 0.000 0.801 382 E CB -0.178 29.488 29.700 -0.057 0.000 0.746 382 E HN 0.503 nan 8.360 nan 0.000 0.450 383 E N -0.719 119.480 120.200 -0.002 0.000 2.077 383 E HA -0.154 3.278 4.350 -1.530 0.000 0.193 383 E C 1.977 178.595 176.600 0.030 0.000 0.989 383 E CA 1.427 57.836 56.400 0.016 0.000 0.800 383 E CB 0.078 29.803 29.700 0.042 0.000 0.746 383 E HN 0.229 nan 8.360 nan 0.000 0.452 384 V N 1.936 121.880 119.914 0.049 0.000 2.379 384 V HA -0.215 2.987 4.120 -1.530 0.000 0.245 384 V C 2.429 178.511 176.094 -0.020 0.000 1.044 384 V CA 1.699 64.012 62.300 0.022 0.000 1.036 384 V CB -0.714 31.074 31.823 -0.058 0.000 0.664 384 V HN 0.421 nan 8.190 nan 0.000 0.453 385 N N 0.916 119.595 118.700 -0.035 0.000 2.069 385 N HA -0.231 3.591 4.740 -1.530 0.000 0.191 385 N C 1.886 177.239 175.510 -0.261 0.000 1.031 385 N CA 1.777 54.591 53.050 -0.394 0.000 0.852 385 N CB -0.084 37.987 38.487 -0.693 0.000 1.018 385 N HN 0.469 nan 8.380 nan 0.000 0.423 386 K N 0.525 120.834 120.400 -0.150 0.000 2.152 386 K HA -0.155 3.247 4.320 -1.530 0.000 0.206 386 K C 1.970 178.537 176.600 -0.055 0.000 1.048 386 K CA 1.222 57.450 56.287 -0.099 0.000 0.933 386 K CB -0.067 32.396 32.500 -0.061 0.000 0.721 386 K HN 0.392 nan 8.250 nan 0.000 0.447 387 E N 0.920 121.110 120.200 -0.018 0.000 2.122 387 E HA -0.093 3.339 4.350 -1.530 0.000 0.190 387 E C 1.931 178.558 176.600 0.046 0.000 0.977 387 E CA 0.444 56.866 56.400 0.036 0.000 0.820 387 E CB 0.127 29.886 29.700 0.098 0.000 0.770 387 E HN 0.208 nan 8.360 nan 0.000 0.462 388 I N 1.326 121.914 120.570 0.029 0.000 2.142 388 I HA -0.233 3.019 4.170 -1.530 0.000 0.240 388 I C 2.603 178.714 176.117 -0.010 0.000 1.078 388 I CA 0.999 62.322 61.300 0.038 0.000 1.343 388 I CB -0.354 37.659 38.000 0.022 0.000 1.046 388 I HN 0.147 nan 8.210 nan 0.000 0.405 389 E N 0.623 120.781 120.200 -0.070 0.000 2.118 389 E HA -0.222 3.210 4.350 -1.530 0.000 0.195 389 E C 2.272 178.848 176.600 -0.040 0.000 0.992 389 E CA 1.828 58.181 56.400 -0.078 0.000 0.804 389 E CB -0.090 29.537 29.700 -0.121 0.000 0.741 389 E HN 0.449 nan 8.360 nan 0.000 0.458 390 S N -0.966 114.719 115.700 -0.026 0.000 2.398 390 S HA -0.056 3.496 4.470 -1.530 0.000 0.220 390 S C 2.051 176.652 174.600 0.002 0.000 1.046 390 S CA 1.565 59.758 58.200 -0.012 0.000 0.953 390 S CB -0.365 62.829 63.200 -0.010 0.000 0.856 390 S HN 0.312 nan 8.310 nan 0.000 0.506 391 T N -0.452 114.112 114.554 0.017 0.000 3.100 391 T HA 0.167 3.599 4.350 -1.530 0.000 0.253 391 T C 1.189 175.906 174.700 0.028 0.000 1.118 391 T CA 1.222 63.337 62.100 0.025 0.000 1.058 391 T CB -0.471 68.422 68.868 0.041 0.000 0.953 391 T HN 1.406 nan 8.240 nan 0.000 0.515 392 S N -0.984 114.735 115.700 0.032 0.000 3.380 392 S HA -0.212 3.339 4.470 -1.530 0.000 0.300 392 S C 0.336 174.973 174.600 0.062 0.000 1.255 392 S CA 1.490 59.712 58.200 0.036 0.000 0.963 392 S CB -2.853 60.357 63.200 0.016 0.000 1.106 392 S HN 1.370 nan 8.310 nan 0.000 0.629 393 T N -0.726 113.886 114.554 0.097 0.000 2.661 393 T HA 0.642 4.074 4.350 -1.530 0.000 0.305 393 T C -1.429 173.432 174.700 0.268 0.000 1.535 393 T CA 0.141 62.334 62.100 0.155 0.000 1.000 393 T CB 0.852 69.743 68.868 0.039 0.000 1.811 393 T HN 1.728 nan 8.240 nan 0.000 0.471 394 Y N -0.809 119.499 120.300 0.014 0.000 2.750 394 Y HA 0.791 4.424 4.550 -1.528 0.000 0.335 394 Y C -1.891 174.030 175.900 0.034 0.000 1.252 394 Y CA -1.256 56.864 58.100 0.035 0.000 1.064 394 Y CB 0.861 39.361 38.460 0.066 0.000 1.321 394 Y HN 0.552 nan 8.280 nan 0.000 0.451 395 Q N 2.046 121.806 119.800 -0.067 0.000 2.365 395 Q HA 0.516 3.938 4.340 -1.530 0.000 0.269 395 Q C -1.215 174.766 176.000 -0.033 0.000 1.061 395 Q CA -0.864 54.872 55.803 -0.112 0.000 0.816 395 Q CB 3.110 31.849 28.738 0.001 0.000 1.325 395 Q HN 0.785 nan 8.270 nan 0.000 0.446 396 L N 2.235 123.423 121.223 -0.058 0.000 2.326 396 L HA 0.283 3.705 4.340 -1.530 0.000 0.278 396 L C 0.645 177.528 176.870 0.021 0.000 1.092 396 L CA -0.803 54.050 54.840 0.022 0.000 0.810 396 L CB 0.414 42.466 42.059 -0.012 0.000 1.153 396 L HN 0.210 nan 8.230 nan 0.000 0.439 397 K N 1.857 122.278 120.400 0.034 0.000 2.518 397 K HA -0.053 3.348 4.320 -1.530 0.000 0.276 397 K C 0.500 177.075 176.600 -0.043 0.000 0.974 397 K CA -0.037 56.247 56.287 -0.004 0.000 0.986 397 K CB 0.517 33.006 32.500 -0.019 0.000 0.901 397 K HN 0.475 nan 8.250 nan 0.000 0.497 398 D N 1.000 121.378 120.400 -0.036 0.000 2.133 398 D HA -0.161 3.561 4.640 -1.530 0.000 0.195 398 D C 1.726 177.996 176.300 -0.050 0.000 0.997 398 D CA 2.211 56.182 54.000 -0.049 0.000 0.840 398 D CB -0.294 40.486 40.800 -0.033 0.000 0.947 398 D HN 0.755 nan 8.370 nan 0.000 0.452 399 T N -1.076 113.450 114.554 -0.048 0.000 2.803 399 T HA -0.156 3.276 4.350 -1.530 0.000 0.269 399 T C 1.717 176.355 174.700 -0.103 0.000 1.052 399 T CA 1.194 63.276 62.100 -0.031 0.000 1.136 399 T CB -0.324 68.546 68.868 0.003 0.000 0.864 399 T HN 0.251 nan 8.240 nan 0.000 0.467 400 E N 0.482 120.533 120.200 -0.249 0.000 2.216 400 E HA 0.146 3.578 4.350 -1.530 0.000 0.192 400 E C 2.007 178.658 176.600 0.085 0.000 0.988 400 E CA 0.466 56.728 56.400 -0.230 0.000 0.834 400 E CB -0.150 29.463 29.700 -0.144 0.000 0.772 400 E HN 0.382 nan 8.360 nan 0.000 0.479 401 L N 0.822 122.029 121.223 -0.026 0.000 2.049 401 L HA -0.061 3.361 4.340 -1.530 0.000 0.203 401 L C 2.041 178.876 176.870 -0.058 0.000 1.074 401 L CA 1.268 56.044 54.840 -0.107 0.000 0.749 401 L CB -0.074 41.878 42.059 -0.178 0.000 0.907 401 L HN 0.040 nan 8.230 nan 0.000 0.439 402 I N -1.175 119.388 120.570 -0.011 0.000 2.118 402 I HA -0.372 2.880 4.170 -1.530 0.000 0.241 402 I C 2.419 178.635 176.117 0.165 0.000 1.070 402 I CA 2.079 63.400 61.300 0.035 0.000 1.327 402 I CB -0.586 37.432 38.000 0.030 0.000 1.034 402 I HN 0.375 nan 8.210 nan 0.000 0.405 403 Y N 1.652 122.029 120.300 0.127 0.000 2.097 403 Y HA -0.224 3.407 4.550 -1.531 0.000 0.282 403 Y C 2.444 178.520 175.900 0.294 0.000 1.152 403 Y CA 1.777 60.035 58.100 0.262 0.000 1.136 403 Y CB -0.872 37.744 38.460 0.260 0.000 0.975 403 Y HN 0.098 nan 8.280 nan 0.000 0.498 404 G N -0.049 108.996 108.800 0.408 0.000 2.446 404 G HA2 -0.328 2.714 3.960 -1.530 0.000 0.217 404 G HA3 -0.328 2.714 3.960 -1.530 0.000 0.217 404 G C 1.802 176.686 174.900 -0.027 0.000 1.168 404 G CA 1.235 46.444 45.100 0.181 0.000 0.771 404 G HN 0.641 nan 8.290 nan 0.000 0.551 405 A N 0.449 123.239 122.820 -0.051 0.000 1.933 405 A HA 0.024 3.426 4.320 -1.530 0.000 0.218 405 A C 2.309 179.931 177.584 0.064 0.000 1.175 405 A CA 1.971 53.962 52.037 -0.076 0.000 0.628 405 A CB -0.330 18.632 19.000 -0.064 0.000 0.814 405 A HN 0.382 nan 8.150 nan 0.000 0.444 406 K N -1.470 119.023 120.400 0.154 0.000 2.057 406 K HA -0.138 3.263 4.320 -1.530 0.000 0.206 406 K C 1.938 178.648 176.600 0.183 0.000 1.050 406 K CA 1.593 58.060 56.287 0.300 0.000 0.935 406 K CB -0.262 32.453 32.500 0.359 0.000 0.715 406 K HN 0.629 nan 8.250 nan 0.000 0.439 407 H N -0.132 118.873 119.070 -0.108 0.000 2.423 407 H HA 0.004 3.641 4.556 -1.531 0.000 0.297 407 H C 1.824 177.021 175.328 -0.218 0.000 1.075 407 H CA 1.242 57.111 56.048 -0.298 0.000 1.342 407 H CB -0.057 29.417 29.762 -0.481 0.000 1.395 407 H HN 0.249 nan 8.280 nan 0.000 0.530 408 A N 0.335 123.073 122.820 -0.136 0.000 1.902 408 A HA -0.199 3.203 4.320 -1.530 0.000 0.217 408 A C 2.062 179.633 177.584 -0.021 0.000 1.181 408 A CA 1.426 53.261 52.037 -0.337 0.000 0.623 408 A CB -0.932 17.460 19.000 -1.013 0.000 0.818 408 A HN 0.589 nan 8.150 nan 0.000 0.443 409 W N 0.947 122.237 121.300 -0.016 0.000 2.354 409 W HA -0.135 3.609 4.660 -1.527 0.000 0.315 409 W C 2.370 178.849 176.519 -0.068 0.000 1.206 409 W CA 1.555 58.943 57.345 0.071 0.000 1.290 409 W CB -0.848 28.644 29.460 0.053 0.000 1.152 409 W HN 0.373 nan 8.180 nan 0.000 0.489 410 R N 0.319 120.749 120.500 -0.116 0.000 2.133 410 R HA -0.230 3.191 4.340 -1.530 0.000 0.247 410 R C 1.504 177.610 176.300 -0.322 0.000 1.151 410 R CA 2.041 57.805 56.100 -0.559 0.000 0.971 410 R CB -0.620 28.912 30.300 -1.280 0.000 0.866 410 R HN 0.147 nan 8.270 nan 0.000 0.447 411 N N 0.093 118.676 118.700 -0.195 0.000 2.398 411 N HA 0.024 3.846 4.740 -1.530 0.000 0.188 411 N C -0.374 175.100 175.510 -0.059 0.000 1.122 411 N CA 0.654 53.624 53.050 -0.133 0.000 0.866 411 N CB 0.490 38.911 38.487 -0.109 0.000 0.970 411 N HN 0.176 nan 8.380 nan 0.000 0.462 412 A N 1.135 123.977 122.820 0.036 0.000 2.545 412 A HA 0.156 3.558 4.320 -1.530 0.000 0.297 412 A C 1.366 178.960 177.584 0.018 0.000 1.340 412 A CA -0.208 51.864 52.037 0.057 0.000 1.016 412 A CB -0.229 18.867 19.000 0.160 0.000 1.122 412 A HN 0.272 nan 8.150 nan 0.000 0.537 413 S N 2.473 118.143 115.700 -0.051 0.000 2.515 413 S HA -0.086 3.465 4.470 -1.530 0.000 0.231 413 S C 1.399 175.979 174.600 -0.034 0.000 0.987 413 S CA 0.780 58.949 58.200 -0.051 0.000 0.936 413 S CB -0.141 62.989 63.200 -0.117 0.000 0.766 413 S HN 0.753 nan 8.310 nan 0.000 0.528 414 R N -0.449 120.009 120.500 -0.070 0.000 2.334 414 R HA 0.275 3.697 4.340 -1.530 0.000 0.216 414 R C 0.130 176.445 176.300 0.024 0.000 0.905 414 R CA -0.022 56.046 56.100 -0.053 0.000 1.064 414 R CB 0.076 30.216 30.300 -0.265 0.000 1.046 414 R HN 0.438 nan 8.270 nan 0.000 0.508 415 C N 0.550 119.868 119.300 0.031 0.000 2.285 415 C HA 0.236 3.778 4.460 -1.530 0.000 0.335 415 C C 1.885 176.877 174.990 0.004 0.000 1.267 415 C CA -0.659 58.404 59.018 0.073 0.000 1.762 415 C CB 0.722 28.582 27.740 0.201 0.000 2.365 415 C HN 0.265 nan 8.230 nan 0.000 0.527 416 V N 5.985 125.851 119.914 -0.079 0.000 3.235 416 V HA 0.208 3.410 4.120 -1.530 0.000 0.259 416 V C 1.832 177.997 176.094 0.119 0.000 1.133 416 V CA 2.152 64.296 62.300 -0.259 0.000 1.128 416 V CB -0.091 31.597 31.823 -0.225 0.000 0.757 416 V HN 1.083 nan 8.190 nan 0.000 0.469 417 G N -0.581 108.311 108.800 0.154 0.000 3.141 417 G HA2 -0.001 3.041 3.960 -1.530 0.000 0.218 417 G HA3 -0.001 3.041 3.960 -1.530 0.000 0.218 417 G C 1.331 176.296 174.900 0.108 0.000 1.170 417 G CA -0.234 44.966 45.100 0.167 0.000 0.769 417 G HN 0.463 nan 8.290 nan 0.000 0.546 418 R N -0.106 120.409 120.500 0.026 0.000 2.328 418 R HA 0.134 3.556 4.340 -1.530 0.000 0.207 418 R C 2.040 177.829 176.300 -0.851 0.000 1.056 418 R CA 0.143 55.968 56.100 -0.459 0.000 1.016 418 R CB -0.208 29.949 30.300 -0.239 0.000 0.872 418 R HN 0.418 nan 8.270 nan 0.000 0.471 419 I N 1.084 121.260 120.570 -0.656 0.000 2.530 419 I HA -0.265 2.987 4.170 -1.530 0.000 0.257 419 I C 1.189 177.082 176.117 -0.374 0.000 1.179 419 I CA 1.324 62.280 61.300 -0.574 0.000 1.440 419 I CB 0.146 38.070 38.000 -0.128 0.000 1.087 419 I HN 0.212 nan 8.210 nan 0.000 0.440 420 Q N 0.577 120.131 119.800 -0.411 0.000 2.444 420 Q HA -0.132 3.290 4.340 -1.530 0.000 0.206 420 Q C 1.703 177.221 176.000 -0.802 0.000 0.948 420 Q CA 0.696 56.258 55.803 -0.403 0.000 0.946 420 Q CB -0.345 28.326 28.738 -0.112 0.000 1.027 420 Q HN 0.795 nan 8.270 nan 0.000 0.513 421 W N 1.141 121.745 121.300 -1.160 0.000 2.325 421 W HA -0.216 3.525 4.660 -1.531 0.000 0.299 421 W C 1.374 177.564 176.519 -0.549 0.000 1.215 421 W CA 1.553 58.081 57.345 -1.362 0.000 1.244 421 W CB -1.324 27.491 29.460 -1.074 0.000 1.140 421 W HN 0.193 nan 8.180 nan 0.000 0.523 422 S N 0.829 115.539 115.700 -1.650 0.000 2.515 422 S HA -0.052 3.500 4.470 -1.530 0.000 0.231 422 S C 1.480 175.763 174.600 -0.528 0.000 0.987 422 S CA 0.820 58.226 58.200 -1.324 0.000 0.936 422 S CB -0.467 61.822 63.200 -1.518 0.000 0.766 422 S HN 0.348 nan 8.310 nan 0.000 0.528 423 K N 0.580 120.777 120.400 -0.339 0.000 2.444 423 K HA 0.243 3.644 4.320 -1.530 0.000 0.193 423 K C 0.050 176.680 176.600 0.049 0.000 1.024 423 K CA -0.328 55.899 56.287 -0.100 0.000 1.077 423 K CB -0.294 32.187 32.500 -0.032 0.000 0.833 423 K HN 0.318 nan 8.250 nan 0.000 0.517 424 L N 2.689 124.003 121.223 0.153 0.000 2.706 424 L HA -0.129 3.293 4.340 -1.530 0.000 0.282 424 L C 0.159 177.025 176.870 -0.007 0.000 1.219 424 L CA 0.766 55.712 54.840 0.176 0.000 0.935 424 L CB 0.009 42.238 42.059 0.284 0.000 1.204 424 L HN 0.065 nan 8.230 nan 0.000 0.491 425 Q N 3.854 123.607 119.800 -0.079 0.000 2.307 425 Q HA 0.397 3.819 4.340 -1.530 0.000 0.259 425 Q C -1.239 174.436 176.000 -0.541 0.000 0.998 425 Q CA -0.119 55.486 55.803 -0.330 0.000 0.923 425 Q CB 0.911 29.426 28.738 -0.372 0.000 1.196 425 Q HN 0.501 nan 8.270 nan 0.000 0.416 426 V N 5.855 125.447 119.914 -0.537 0.000 2.427 426 V HA 0.480 3.682 4.120 -1.530 0.000 0.286 426 V C -0.702 175.006 176.094 -0.644 0.000 1.034 426 V CA -0.558 61.467 62.300 -0.459 0.000 0.893 426 V CB 0.743 32.420 31.823 -0.242 0.000 0.982 426 V HN 0.637 nan 8.190 nan 0.000 0.452 427 F N 2.344 122.166 119.950 -0.215 0.000 2.449 427 F HA 0.421 4.034 4.527 -1.523 0.000 0.342 427 F C 0.176 175.794 175.800 -0.304 0.000 1.127 427 F CA -1.104 56.761 58.000 -0.225 0.000 0.975 427 F CB 1.429 40.310 39.000 -0.199 0.000 1.146 427 F HN 0.422 nan 8.300 nan 0.000 0.444 428 D N 2.833 123.175 120.400 -0.095 0.000 2.347 428 D HA 0.454 4.176 4.640 -1.530 0.000 0.235 428 D C 0.071 176.169 176.300 -0.338 0.000 1.149 428 D CA 0.032 53.898 54.000 -0.224 0.000 0.850 428 D CB 1.470 42.190 40.800 -0.133 0.000 1.061 428 D HN 0.630 nan 8.370 nan 0.000 0.487 429 A N 4.527 126.959 122.820 -0.647 0.000 2.594 429 A HA 0.156 3.558 4.320 -1.530 0.000 0.287 429 A C 1.672 178.939 177.584 -0.529 0.000 1.227 429 A CA -0.342 51.053 52.037 -1.070 0.000 0.952 429 A CB 0.055 17.899 19.000 -1.928 0.000 1.161 429 A HN 0.558 nan 8.150 nan 0.000 0.524 430 R N 0.805 121.120 120.500 -0.308 0.000 2.241 430 R HA -0.115 3.307 4.340 -1.530 0.000 0.224 430 R C 0.942 177.199 176.300 -0.071 0.000 1.101 430 R CA 1.315 57.316 56.100 -0.166 0.000 0.995 430 R CB -0.048 30.196 30.300 -0.094 0.000 0.870 430 R HN 0.677 nan 8.270 nan 0.000 0.463 431 D N -0.327 120.066 120.400 -0.013 0.000 2.349 431 D HA -0.076 3.646 4.640 -1.530 0.000 0.224 431 D C 0.318 176.708 176.300 0.151 0.000 1.029 431 D CA -0.105 53.941 54.000 0.077 0.000 0.879 431 D CB -0.576 40.288 40.800 0.107 0.000 0.906 431 D HN 0.016 nan 8.370 nan 0.000 0.528 432 C N 1.246 120.637 119.300 0.152 0.000 2.662 432 C HA 0.380 3.922 4.460 -1.530 0.000 0.420 432 C C 1.888 177.053 174.990 0.293 0.000 1.314 432 C CA 0.815 60.011 59.018 0.295 0.000 1.963 432 C CB 0.044 28.027 27.740 0.405 0.000 2.686 432 C HN 0.568 nan 8.230 nan 0.000 0.609 433 T N 0.149 114.917 114.554 0.357 0.000 2.986 433 T HA 0.268 3.699 4.350 -1.530 0.000 0.264 433 T C 0.282 175.178 174.700 0.327 0.000 0.964 433 T CA 0.589 62.924 62.100 0.390 0.000 0.895 433 T CB -0.112 68.904 68.868 0.246 0.000 1.163 433 T HN 0.887 nan 8.240 nan 0.000 0.517 434 T N -1.836 112.895 114.554 0.295 0.000 2.865 434 T HA 0.815 4.246 4.350 -1.530 0.000 0.294 434 T C 1.248 176.065 174.700 0.194 0.000 1.119 434 T CA -0.235 61.988 62.100 0.204 0.000 1.007 434 T CB 1.440 70.427 68.868 0.199 0.000 1.225 434 T HN 0.065 nan 8.240 nan 0.000 0.515 435 A N -0.292 122.631 122.820 0.172 0.000 1.970 435 A HA 0.082 3.484 4.320 -1.530 0.000 0.216 435 A C 1.933 179.529 177.584 0.021 0.000 1.170 435 A CA 1.288 53.401 52.037 0.127 0.000 0.645 435 A CB -1.329 17.805 19.000 0.224 0.000 0.816 435 A HN 0.993 nan 8.150 nan 0.000 0.447 436 H N -0.380 118.786 119.070 0.160 0.000 2.352 436 H HA -0.057 5.293 4.556 1.323 0.000 0.299 436 H C 2.373 177.714 175.328 0.021 0.000 1.097 436 H CA 1.787 57.867 56.048 0.053 0.000 1.311 436 H CB -0.281 29.600 29.762 0.198 0.000 1.377 436 H HN 0.477 nan 8.280 nan 0.000 0.504 437 G N 0.033 108.958 108.800 0.208 0.000 2.440 437 G HA2 -0.286 2.755 3.960 -1.530 0.000 0.218 437 G HA3 -0.286 2.755 3.960 -1.530 0.000 0.218 437 G C 1.619 176.666 174.900 0.245 0.000 1.154 437 G CA 1.152 46.371 45.100 0.198 0.000 0.767 437 G HN 0.299 nan 8.290 nan 0.000 0.552 438 M N -0.617 119.071 119.600 0.146 0.000 2.117 438 M HA 0.070 3.632 4.480 -1.530 0.000 0.262 438 M C 2.315 178.627 176.300 0.020 0.000 1.065 438 M CA 1.193 56.499 55.300 0.011 0.000 1.114 438 M CB -0.418 31.970 32.600 -0.352 0.000 1.361 438 M HN 0.293 nan 8.290 nan 0.000 0.408 439 F N 1.483 121.211 119.950 -0.369 0.000 2.095 439 F HA -0.326 3.370 4.527 -1.385 0.000 0.298 439 F C 2.156 177.836 175.800 -0.199 0.000 1.104 439 F CA 2.090 59.795 58.000 -0.491 0.000 1.232 439 F CB -0.286 38.005 39.000 -1.182 0.000 0.987 439 F HN 0.176 nan 8.300 nan 0.000 0.475 440 N N -0.380 118.146 118.700 -0.290 0.000 2.069 440 N HA -0.271 3.551 4.740 -1.530 0.000 0.191 440 N C 1.817 177.169 175.510 -0.265 0.000 1.031 440 N CA 2.173 55.028 53.050 -0.326 0.000 0.852 440 N CB -0.823 37.554 38.487 -0.182 0.000 1.018 440 N HN 0.503 nan 8.380 nan 0.000 0.423 441 Y N 0.374 120.628 120.300 -0.076 0.000 2.165 441 Y HA -0.136 3.492 4.550 -1.536 0.000 0.286 441 Y C 2.229 178.099 175.900 -0.049 0.000 1.155 441 Y CA 1.242 59.326 58.100 -0.027 0.000 1.164 441 Y CB -0.145 38.423 38.460 0.181 0.000 0.978 441 Y HN 0.131 nan 8.280 nan 0.000 0.513 442 I N -1.511 119.135 120.570 0.126 0.000 2.202 442 I HA -0.346 2.905 4.170 -1.530 0.000 0.242 442 I C 2.297 178.347 176.117 -0.112 0.000 1.091 442 I CA 0.961 62.269 61.300 0.014 0.000 1.368 442 I CB -0.490 37.498 38.000 -0.020 0.000 1.058 442 I HN 0.302 nan 8.210 nan 0.000 0.410 443 C N 0.720 119.822 119.300 -0.329 0.000 2.422 443 C HA -0.118 3.424 4.460 -1.530 0.000 0.279 443 C C 2.587 177.479 174.990 -0.163 0.000 1.305 443 C CA 0.784 59.611 59.018 -0.319 0.000 1.757 443 C CB -1.422 26.003 27.740 -0.525 0.000 1.962 443 C HN 0.542 nan 8.230 nan 0.000 0.499 444 N N -0.175 118.422 118.700 -0.171 0.000 2.216 444 N HA -0.105 3.716 4.740 -1.530 0.000 0.183 444 N C 1.428 176.860 175.510 -0.130 0.000 1.017 444 N CA 1.219 54.166 53.050 -0.171 0.000 0.861 444 N CB -0.715 37.608 38.487 -0.274 0.000 0.986 444 N HN 0.750 nan 8.380 nan 0.000 0.428 445 H N 0.468 119.418 119.070 -0.200 0.000 2.270 445 H HA -0.031 3.607 4.556 -1.530 0.000 0.299 445 H C 1.900 177.264 175.328 0.060 0.000 1.077 445 H CA 1.867 57.874 56.048 -0.069 0.000 1.294 445 H CB -0.038 29.726 29.762 0.004 0.000 1.371 445 H HN -0.132 nan 8.280 nan 0.000 0.491 446 V N 1.137 121.213 119.914 0.269 0.000 2.250 446 V HA -0.349 2.853 4.120 -1.530 0.000 0.250 446 V C 2.531 178.706 176.094 0.136 0.000 1.060 446 V CA 2.471 64.874 62.300 0.172 0.000 1.030 446 V CB -0.628 31.218 31.823 0.038 0.000 0.643 446 V HN 0.464 nan 8.190 nan 0.000 0.445 447 K N -1.211 119.236 120.400 0.080 0.000 2.025 447 K HA -0.235 3.167 4.320 -1.530 0.000 0.207 447 K C 2.278 178.930 176.600 0.087 0.000 1.049 447 K CA 1.949 58.271 56.287 0.058 0.000 0.933 447 K CB -0.373 32.138 32.500 0.019 0.000 0.714 447 K HN 0.532 nan 8.250 nan 0.000 0.438 448 Y N 0.903 121.208 120.300 0.007 0.000 2.128 448 Y HA -0.270 3.361 4.550 -1.532 0.000 0.284 448 Y C 1.978 177.930 175.900 0.087 0.000 1.154 448 Y CA 1.941 60.070 58.100 0.048 0.000 1.149 448 Y CB -0.470 38.035 38.460 0.074 0.000 0.976 448 Y HN 0.171 nan 8.280 nan 0.000 0.505 449 A N -0.837 122.089 122.820 0.177 0.000 1.898 449 A HA -0.137 3.265 4.320 -1.530 0.000 0.216 449 A C 2.223 179.849 177.584 0.069 0.000 1.181 449 A CA 2.109 54.225 52.037 0.131 0.000 0.620 449 A CB -1.309 17.854 19.000 0.271 0.000 0.819 449 A HN 0.510 nan 8.150 nan 0.000 0.442 450 T N -0.117 114.487 114.554 0.083 0.000 2.708 450 T HA -0.148 3.284 4.350 -1.530 0.000 0.266 450 T C 1.127 175.832 174.700 0.008 0.000 1.037 450 T CA 1.497 63.638 62.100 0.068 0.000 1.146 450 T CB -0.439 68.470 68.868 0.068 0.000 0.865 450 T HN 0.647 nan 8.240 nan 0.000 0.435 451 N N 0.958 119.633 118.700 -0.043 0.000 2.727 451 N HA -0.226 3.596 4.740 -1.530 0.000 0.249 451 N C -0.260 175.223 175.510 -0.044 0.000 1.048 451 N CA 0.840 53.840 53.050 -0.083 0.000 0.714 451 N CB -1.527 36.868 38.487 -0.153 0.000 0.959 451 N HN 0.609 nan 8.380 nan 0.000 0.544 452 K N -2.736 117.652 120.400 -0.021 0.000 3.088 452 K HA -0.220 3.181 4.320 -1.530 0.000 0.273 452 K C 0.981 177.570 176.600 -0.019 0.000 1.111 452 K CA 1.042 57.319 56.287 -0.017 0.000 0.803 452 K CB -1.737 30.750 32.500 -0.023 0.000 1.226 452 K HN 0.956 nan 8.250 nan 0.000 0.485 453 G N 0.526 109.322 108.800 -0.007 0.000 2.253 453 G HA2 -0.300 2.742 3.960 -1.530 0.000 0.209 453 G HA3 -0.300 2.742 3.960 -1.530 0.000 0.209 453 G C -0.151 174.743 174.900 -0.009 0.000 0.997 453 G CA 0.107 45.204 45.100 -0.004 0.000 0.640 453 G HN 0.453 nan 8.290 nan 0.000 0.496 454 N N 1.332 120.014 118.700 -0.030 0.000 3.234 454 N HA 0.467 4.288 4.740 -1.530 0.000 0.272 454 N C 0.692 176.176 175.510 -0.044 0.000 1.254 454 N CA -0.546 52.469 53.050 -0.059 0.000 1.087 454 N CB -0.140 38.305 38.487 -0.070 0.000 1.356 454 N HN 0.340 nan 8.380 nan 0.000 0.511 455 L N 1.685 122.917 121.223 0.014 0.000 2.506 455 L HA 0.137 3.559 4.340 -1.530 0.000 0.281 455 L C 0.545 177.533 176.870 0.197 0.000 1.228 455 L CA 0.337 55.261 54.840 0.141 0.000 0.850 455 L CB 0.249 42.498 42.059 0.318 0.000 1.110 455 L HN 0.349 nan 8.230 nan 0.000 0.496 456 R N 1.096 121.722 120.500 0.210 0.000 2.628 456 R HA 0.319 3.741 4.340 -1.530 0.000 0.288 456 R C -0.579 175.893 176.300 0.286 0.000 0.980 456 R CA -0.625 55.622 56.100 0.245 0.000 0.891 456 R CB 2.130 32.438 30.300 0.012 0.000 1.188 456 R HN 0.773 nan 8.270 nan 0.000 0.450 457 S N 1.473 117.351 115.700 0.296 0.000 2.562 457 S HA 0.642 4.194 4.470 -1.530 0.000 0.281 457 S C -0.015 174.653 174.600 0.114 0.000 1.333 457 S CA -0.367 57.906 58.200 0.122 0.000 1.052 457 S CB 1.416 64.639 63.200 0.038 0.000 0.884 457 S HN 0.724 nan 8.310 nan 0.000 0.506 458 A N 2.423 125.268 122.820 0.041 0.000 2.609 458 A HA 0.816 4.218 4.320 -1.530 0.000 0.291 458 A C -1.168 176.452 177.584 0.060 0.000 1.096 458 A CA -0.867 51.138 52.037 -0.053 0.000 0.684 458 A CB 1.243 20.123 19.000 -0.200 0.000 1.282 458 A HN 1.305 nan 8.150 nan 0.000 0.412 459 I N 0.247 120.837 120.570 0.034 0.000 2.656 459 I HA 0.630 3.882 4.170 -1.530 0.000 0.292 459 I C -1.078 175.148 176.117 0.181 0.000 1.144 459 I CA -0.039 61.401 61.300 0.233 0.000 1.038 459 I CB 2.386 40.462 38.000 0.126 0.000 1.244 459 I HN 0.592 nan 8.210 nan 0.000 0.420 460 T N 7.883 122.592 114.554 0.258 0.000 2.779 460 T HA 0.579 4.011 4.350 -1.530 0.000 0.280 460 T C -0.363 174.133 174.700 -0.340 0.000 0.987 460 T CA -0.226 61.867 62.100 -0.010 0.000 0.966 460 T CB 0.946 69.826 68.868 0.019 0.000 0.933 460 T HN 0.311 nan 8.240 nan 0.000 0.442 461 I N 4.103 124.358 120.570 -0.525 0.000 2.354 461 I HA 0.386 3.638 4.170 -1.530 0.000 0.286 461 I C -0.406 175.296 176.117 -0.690 0.000 1.007 461 I CA -0.680 60.316 61.300 -0.507 0.000 1.167 461 I CB 0.641 38.346 38.000 -0.491 0.000 1.320 461 I HN 0.469 nan 8.210 nan 0.000 0.458 462 F N 6.720 126.565 119.950 -0.174 0.000 2.368 462 F HA 0.393 4.009 4.527 -1.518 0.000 0.308 462 F C -1.802 173.835 175.800 -0.271 0.000 1.198 462 F CA -2.137 55.678 58.000 -0.309 0.000 1.130 462 F CB -0.315 38.512 39.000 -0.288 0.000 1.300 462 F HN 0.220 nan 8.300 nan 0.000 0.537 463 P HA -0.000 nan 4.420 nan 0.000 0.268 463 P C -1.075 176.243 177.300 0.030 0.000 1.208 463 P CA -0.207 62.769 63.100 -0.207 0.000 0.777 463 P CB 0.267 31.734 31.700 -0.387 0.000 0.875 464 Q N 2.364 122.181 119.800 0.028 0.000 2.368 464 Q HA 0.227 3.649 4.340 -1.530 0.000 0.237 464 Q C 0.121 176.054 176.000 -0.112 0.000 0.987 464 Q CA -0.783 54.860 55.803 -0.266 0.000 0.896 464 Q CB 0.861 29.140 28.738 -0.765 0.000 1.241 464 Q HN 0.307 nan 8.270 nan 0.000 0.485 465 R N 0.611 121.029 120.500 -0.136 0.000 2.698 465 R HA -0.029 3.393 4.340 -1.530 0.000 0.266 465 R C 0.108 176.376 176.300 -0.054 0.000 1.026 465 R CA 1.219 57.299 56.100 -0.032 0.000 1.102 465 R CB 0.483 30.750 30.300 -0.055 0.000 0.978 465 R HN 0.993 nan 8.270 nan 0.000 0.436 466 T N -0.736 113.815 114.554 -0.005 0.000 3.479 466 T HA -0.002 3.430 4.350 -1.530 0.000 0.197 466 T C 1.066 175.738 174.700 -0.046 0.000 0.912 466 T CA 0.242 62.317 62.100 -0.042 0.000 1.281 466 T CB -0.325 68.501 68.868 -0.070 0.000 1.588 466 T HN 0.730 nan 8.240 nan 0.000 0.389 467 D N 1.059 121.423 120.400 -0.060 0.000 2.346 467 D HA 0.212 3.934 4.640 -1.530 0.000 0.206 467 D C 1.728 178.045 176.300 0.029 0.000 1.001 467 D CA 1.022 55.005 54.000 -0.029 0.000 0.871 467 D CB -0.424 40.340 40.800 -0.060 0.000 0.943 467 D HN 0.976 nan 8.370 nan 0.000 0.518 468 G N 1.145 109.983 108.800 0.063 0.000 2.176 468 G HA2 -0.328 2.713 3.960 -1.530 0.000 0.253 468 G HA3 -0.328 2.713 3.960 -1.530 0.000 0.253 468 G C 0.905 175.865 174.900 0.099 0.000 0.979 468 G CA 0.402 45.543 45.100 0.068 0.000 0.641 468 G HN 0.453 nan 8.290 nan 0.000 0.530 469 K N -0.238 120.280 120.400 0.198 0.000 2.410 469 K HA 0.292 3.694 4.320 -1.530 0.000 0.200 469 K C 0.509 177.177 176.600 0.114 0.000 1.023 469 K CA 0.223 56.617 56.287 0.178 0.000 1.149 469 K CB 0.218 32.829 32.500 0.185 0.000 0.859 469 K HN 0.523 nan 8.250 nan 0.000 0.514 470 H N -0.444 118.626 119.070 -0.000 0.000 2.885 470 H HA 0.179 3.818 4.556 -1.529 0.000 0.237 470 H C -1.156 174.168 175.328 -0.006 0.000 1.229 470 H CA -0.994 55.043 56.048 -0.019 0.000 0.947 470 H CB 0.107 29.878 29.762 0.015 0.000 2.223 470 H HN -0.002 nan 8.280 nan 0.000 0.628 471 D N 0.336 120.797 120.400 0.102 0.000 2.382 471 D HA 0.078 3.800 4.640 -1.530 0.000 0.245 471 D C -0.029 176.324 176.300 0.088 0.000 1.120 471 D CA 0.252 54.335 54.000 0.138 0.000 0.890 471 D CB 0.561 41.420 40.800 0.097 0.000 1.201 471 D HN 0.059 nan 8.370 nan 0.000 0.433 472 F N 2.132 122.134 119.950 0.086 0.000 2.404 472 F HA 0.400 4.004 4.527 -1.539 0.000 0.345 472 F C 1.009 176.853 175.800 0.074 0.000 1.110 472 F CA -0.268 57.768 58.000 0.060 0.000 1.130 472 F CB 0.770 39.805 39.000 0.058 0.000 1.129 472 F HN -0.133 nan 8.300 nan 0.000 0.500 473 R N 1.846 122.469 120.500 0.204 0.000 2.673 473 R HA 0.521 3.943 4.340 -1.530 0.000 0.281 473 R C -1.683 174.764 176.300 0.244 0.000 0.991 473 R CA -0.976 55.254 56.100 0.217 0.000 0.896 473 R CB 2.179 32.598 30.300 0.199 0.000 1.201 473 R HN 0.353 nan 8.270 nan 0.000 0.457 474 V N 3.175 123.214 119.914 0.208 0.000 2.348 474 V HA 0.103 3.305 4.120 -1.530 0.000 0.270 474 V C 0.471 176.760 176.094 0.325 0.000 1.037 474 V CA -0.409 62.019 62.300 0.214 0.000 0.872 474 V CB 0.843 32.725 31.823 0.098 0.000 1.002 474 V HN 0.738 nan 8.190 nan 0.000 0.464 475 W N 2.420 123.790 121.300 0.117 0.000 2.374 475 W HA -0.059 3.699 4.660 -1.504 0.000 0.288 475 W C 1.160 177.732 176.519 0.089 0.000 1.218 475 W CA -0.079 57.427 57.345 0.268 0.000 1.245 475 W CB -0.825 28.941 29.460 0.509 0.000 1.126 475 W HN 0.529 nan 8.180 nan 0.000 0.545 476 N N 0.255 119.019 118.700 0.106 0.000 2.345 476 N HA -0.035 3.787 4.740 -1.530 0.000 0.243 476 N C 1.315 176.649 175.510 -0.293 0.000 1.246 476 N CA 1.061 53.823 53.050 -0.480 0.000 0.863 476 N CB 0.438 38.783 38.487 -0.237 0.000 1.096 476 N HN -0.055 nan 8.380 nan 0.000 0.446 477 S N 0.359 115.847 115.700 -0.353 0.000 2.446 477 S HA -0.002 3.550 4.470 -1.530 0.000 0.225 477 S C 0.271 174.761 174.600 -0.183 0.000 1.016 477 S CA 0.492 58.580 58.200 -0.187 0.000 0.943 477 S CB 0.087 63.219 63.200 -0.113 0.000 0.786 477 S HN 0.636 nan 8.310 nan 0.000 0.508 478 Q N -0.408 119.267 119.800 -0.208 0.000 2.423 478 Q HA 0.501 3.923 4.340 -1.530 0.000 0.278 478 Q C 0.229 176.086 176.000 -0.238 0.000 1.097 478 Q CA -0.541 55.136 55.803 -0.211 0.000 0.809 478 Q CB 2.031 30.689 28.738 -0.133 0.000 1.391 478 Q HN 0.099 nan 8.270 nan 0.000 0.428 479 L N 0.649 121.730 121.223 -0.237 0.000 2.079 479 L HA -0.061 3.361 4.340 -1.530 0.000 0.210 479 L C 0.607 177.327 176.870 -0.249 0.000 1.081 479 L CA 1.438 56.156 54.840 -0.204 0.000 0.752 479 L CB -0.076 41.860 42.059 -0.204 0.000 0.896 479 L HN 0.512 nan 8.230 nan 0.000 0.433 480 I N -0.008 120.328 120.570 -0.390 0.000 2.420 480 I HA 0.309 3.561 4.170 -1.530 0.000 0.282 480 I C -0.333 175.203 176.117 -0.968 0.000 1.019 480 I CA -0.211 60.698 61.300 -0.652 0.000 1.130 480 I CB 1.226 38.754 38.000 -0.786 0.000 1.262 480 I HN 0.064 nan 8.210 nan 0.000 0.454 481 R N 4.395 124.488 120.500 -0.678 0.000 2.774 481 R HA 0.531 3.953 4.340 -1.530 0.000 0.272 481 R C -1.520 174.537 176.300 -0.405 0.000 1.000 481 R CA -1.028 54.756 56.100 -0.526 0.000 0.906 481 R CB 2.550 32.736 30.300 -0.189 0.000 1.227 481 R HN 0.339 nan 8.270 nan 0.000 0.468 482 Y N 0.250 120.562 120.300 0.020 0.000 2.307 482 Y HA 0.435 4.067 4.550 -1.529 0.000 0.324 482 Y C 0.904 176.848 175.900 0.075 0.000 1.238 482 Y CA -0.655 57.500 58.100 0.092 0.000 1.280 482 Y CB 1.218 39.779 38.460 0.169 0.000 1.248 482 Y HN 0.610 nan 8.280 nan 0.000 0.508 483 A N 1.246 124.210 122.820 0.241 0.000 2.313 483 A HA 0.665 4.067 4.320 -1.530 0.000 0.261 483 A C 0.278 177.737 177.584 -0.208 0.000 1.090 483 A CA 0.142 52.165 52.037 -0.022 0.000 0.807 483 A CB -0.050 18.944 19.000 -0.011 0.000 1.055 483 A HN 0.878 nan 8.150 nan 0.000 0.492 484 G N -0.374 108.164 108.800 -0.436 0.000 2.666 484 G HA2 0.582 3.624 3.960 -1.530 0.000 0.303 484 G HA3 0.582 3.624 3.960 -1.530 0.000 0.303 484 G C -1.454 173.156 174.900 -0.484 0.000 1.412 484 G CA -0.273 44.610 45.100 -0.361 0.000 0.979 484 G HN 0.525 nan 8.290 nan 0.000 0.507 485 Y N 1.118 121.439 120.300 0.034 0.000 2.350 485 Y HA 0.455 4.086 4.550 -1.532 0.000 0.338 485 Y C 0.630 176.534 175.900 0.007 0.000 0.961 485 Y CA -1.190 56.926 58.100 0.027 0.000 1.100 485 Y CB 1.950 40.430 38.460 0.033 0.000 1.179 485 Y HN 0.307 nan 8.280 nan 0.000 0.454 486 K N 3.115 123.595 120.400 0.132 0.000 2.295 486 K HA 0.281 3.683 4.320 -1.530 0.000 0.270 486 K C -0.590 176.059 176.600 0.081 0.000 1.011 486 K CA -0.363 55.972 56.287 0.080 0.000 0.953 486 K CB 0.680 33.209 32.500 0.049 0.000 0.956 486 K HN 0.698 nan 8.250 nan 0.000 0.477 487 Q N 1.512 121.343 119.800 0.052 0.000 2.416 487 Q HA 0.204 3.626 4.340 -1.530 0.000 0.279 487 Q C -1.756 174.255 176.000 0.019 0.000 1.101 487 Q CA -2.050 53.773 55.803 0.032 0.000 0.830 487 Q CB 1.562 30.315 28.738 0.024 0.000 1.402 487 Q HN 0.306 nan 8.270 nan 0.000 0.445 488 P HA -0.244 nan 4.420 nan 0.000 0.216 488 P C 0.683 177.986 177.300 0.006 0.000 1.150 488 P CA 1.408 64.511 63.100 0.006 0.000 0.837 488 P CB 0.224 31.924 31.700 -0.001 0.000 0.786 489 D N -0.070 120.334 120.400 0.005 0.000 2.263 489 D HA -0.216 3.506 4.640 -1.530 0.000 0.193 489 D C 1.708 178.014 176.300 0.010 0.000 1.013 489 D CA 2.644 56.648 54.000 0.007 0.000 0.892 489 D CB -0.900 39.905 40.800 0.008 0.000 0.909 489 D HN 0.319 nan 8.370 nan 0.000 0.449 490 G N -1.304 107.504 108.800 0.013 0.000 2.234 490 G HA2 -0.294 2.748 3.960 -1.530 0.000 0.235 490 G HA3 -0.294 2.748 3.960 -1.530 0.000 0.235 490 G C 0.544 175.454 174.900 0.016 0.000 0.997 490 G CA 1.026 46.135 45.100 0.014 0.000 0.623 490 G HN 0.853 nan 8.290 nan 0.000 0.514 491 S N -0.274 115.436 115.700 0.017 0.000 2.634 491 S HA 0.616 4.167 4.470 -1.530 0.000 0.254 491 S C 0.142 174.754 174.600 0.021 0.000 1.299 491 S CA 0.774 58.984 58.200 0.017 0.000 0.974 491 S CB 1.364 64.575 63.200 0.018 0.000 1.001 491 S HN 0.676 nan 8.310 nan 0.000 0.584 492 T N 1.311 115.873 114.554 0.013 0.000 2.807 492 T HA 0.531 3.963 4.350 -1.530 0.000 0.279 492 T C -0.960 173.749 174.700 0.015 0.000 0.993 492 T CA -0.511 61.596 62.100 0.011 0.000 0.970 492 T CB 1.101 69.955 68.868 -0.023 0.000 0.950 492 T HN 0.533 nan 8.240 nan 0.000 0.441 493 L N 3.659 124.926 121.223 0.073 0.000 2.295 493 L HA 0.767 4.189 4.340 -1.530 0.000 0.285 493 L C 0.672 177.613 176.870 0.118 0.000 1.035 493 L CA 1.077 55.982 54.840 0.108 0.000 0.806 493 L CB 0.081 42.233 42.059 0.156 0.000 1.214 493 L HN 0.967 nan 8.230 nan 0.000 0.426 494 G N 4.034 112.836 108.800 0.004 0.000 2.499 494 G HA2 -0.223 2.819 3.960 -1.530 0.000 0.232 494 G HA3 -0.223 2.819 3.960 -1.530 0.000 0.232 494 G C -0.720 173.862 174.900 -0.530 0.000 1.251 494 G CA 0.002 45.055 45.100 -0.078 0.000 0.917 494 G HN 0.831 nan 8.290 nan 0.000 0.580 495 D N 1.722 121.942 120.400 -0.300 0.000 2.339 495 D HA 0.512 4.234 4.640 -1.530 0.000 0.241 495 D C -0.964 175.229 176.300 -0.179 0.000 1.183 495 D CA -1.824 51.969 54.000 -0.345 0.000 0.859 495 D CB 1.352 42.279 40.800 0.211 0.000 1.067 495 D HN -0.005 nan 8.370 nan 0.000 0.484 496 P HA -0.071 nan 4.420 nan 0.000 0.222 496 P C 0.924 178.215 177.300 -0.015 0.000 1.147 496 P CA 0.791 63.839 63.100 -0.087 0.000 0.790 496 P CB 0.260 31.915 31.700 -0.077 0.000 0.780 497 A N -0.230 122.604 122.820 0.023 0.000 2.019 497 A HA -0.145 3.257 4.320 -1.530 0.000 0.219 497 A C 1.746 179.378 177.584 0.080 0.000 1.164 497 A CA 1.466 53.546 52.037 0.071 0.000 0.644 497 A CB -0.919 18.153 19.000 0.119 0.000 0.805 497 A HN 0.155 nan 8.150 nan 0.000 0.449 498 N N -0.406 118.334 118.700 0.067 0.000 2.214 498 N HA 0.127 3.949 4.740 -1.530 0.000 0.214 498 N C 1.164 176.700 175.510 0.044 0.000 1.132 498 N CA 0.282 53.383 53.050 0.087 0.000 0.856 498 N CB 0.584 39.127 38.487 0.094 0.000 1.020 498 N HN 0.215 nan 8.380 nan 0.000 0.509 499 V N 1.121 121.037 119.914 0.004 0.000 2.287 499 V HA -0.285 2.917 4.120 -1.530 0.000 0.248 499 V C 2.619 178.692 176.094 -0.036 0.000 1.053 499 V CA 1.858 64.134 62.300 -0.040 0.000 1.027 499 V CB -0.412 31.398 31.823 -0.022 0.000 0.646 499 V HN 0.361 nan 8.190 nan 0.000 0.447 500 Q N -0.673 119.125 119.800 -0.003 0.000 2.020 500 Q HA -0.244 3.178 4.340 -1.530 0.000 0.202 500 Q C 2.182 178.094 176.000 -0.146 0.000 0.982 500 Q CA 2.259 58.028 55.803 -0.056 0.000 0.838 500 Q CB -0.321 28.411 28.738 -0.009 0.000 0.899 500 Q HN 0.559 nan 8.270 nan 0.000 0.423 501 F N 1.239 121.039 119.950 -0.250 0.000 2.091 501 F HA -0.255 3.350 4.527 -1.537 0.000 0.299 501 F C 2.141 177.810 175.800 -0.218 0.000 1.103 501 F CA 2.182 59.998 58.000 -0.306 0.000 1.228 501 F CB -0.728 38.181 39.000 -0.151 0.000 0.984 501 F HN 0.088 nan 8.300 nan 0.000 0.477 502 T N 0.053 114.526 114.554 -0.134 0.000 2.737 502 T HA -0.248 3.184 4.350 -1.530 0.000 0.269 502 T C 1.741 176.333 174.700 -0.180 0.000 1.040 502 T CA 1.897 63.873 62.100 -0.207 0.000 1.142 502 T CB -0.385 68.351 68.868 -0.220 0.000 0.861 502 T HN 0.438 nan 8.240 nan 0.000 0.456 503 E N 0.552 120.655 120.200 -0.162 0.000 2.028 503 E HA -0.045 3.387 4.350 -1.530 0.000 0.191 503 E C 2.227 178.718 176.600 -0.182 0.000 0.988 503 E CA 0.990 57.320 56.400 -0.117 0.000 0.799 503 E CB -0.305 29.334 29.700 -0.101 0.000 0.755 503 E HN 0.464 nan 8.360 nan 0.000 0.447 504 I N 0.993 121.384 120.570 -0.298 0.000 2.399 504 I HA -0.364 2.888 4.170 -1.530 0.000 0.254 504 I C 2.347 178.261 176.117 -0.337 0.000 1.146 504 I CA 0.641 61.748 61.300 -0.322 0.000 1.412 504 I CB -0.374 37.366 38.000 -0.433 0.000 1.076 504 I HN 0.287 nan 8.210 nan 0.000 0.432 505 C N 0.648 119.680 119.300 -0.447 0.000 2.489 505 C HA -0.082 3.460 4.460 -1.530 0.000 0.279 505 C C 2.717 177.664 174.990 -0.072 0.000 1.266 505 C CA 0.401 59.207 59.018 -0.355 0.000 1.707 505 C CB -0.689 26.759 27.740 -0.487 0.000 2.059 505 C HN 0.428 nan 8.230 nan 0.000 0.481 506 I N 0.745 121.330 120.570 0.024 0.000 2.208 506 I HA -0.289 2.963 4.170 -1.530 0.000 0.245 506 I C 2.705 178.811 176.117 -0.017 0.000 1.097 506 I CA 1.737 63.088 61.300 0.084 0.000 1.363 506 I CB -0.700 37.353 38.000 0.089 0.000 1.051 506 I HN 0.453 nan 8.210 nan 0.000 0.413 507 Q N 0.435 120.189 119.800 -0.076 0.000 2.364 507 Q HA -0.227 3.195 4.340 -1.530 0.000 0.209 507 Q C 1.882 177.794 176.000 -0.147 0.000 0.977 507 Q CA 1.146 56.879 55.803 -0.118 0.000 0.885 507 Q CB 0.172 28.820 28.738 -0.149 0.000 0.941 507 Q HN 0.429 nan 8.270 nan 0.000 0.464 508 Q N -1.553 118.166 119.800 -0.136 0.000 2.360 508 Q HA 0.144 3.566 4.340 -1.530 0.000 0.202 508 Q C 0.842 176.784 176.000 -0.097 0.000 0.915 508 Q CA 0.867 56.584 55.803 -0.145 0.000 0.943 508 Q CB 1.409 30.041 28.738 -0.176 0.000 1.064 508 Q HN 0.557 nan 8.270 nan 0.000 0.511 509 G N -0.438 108.334 108.800 -0.046 0.000 2.229 509 G HA2 -0.204 2.838 3.960 -1.530 0.000 0.189 509 G HA3 -0.204 2.838 3.960 -1.530 0.000 0.189 509 G C -0.392 174.538 174.900 0.051 0.000 1.000 509 G CA -0.287 44.799 45.100 -0.023 0.000 0.663 509 G HN 0.247 nan 8.290 nan 0.000 0.493 510 W N 3.120 124.348 121.300 -0.120 0.000 2.223 510 W HA 0.551 4.287 4.660 -1.540 0.000 0.334 510 W C 0.501 176.989 176.519 -0.051 0.000 1.334 510 W CA -0.022 57.269 57.345 -0.090 0.000 1.246 510 W CB 0.508 29.914 29.460 -0.091 0.000 1.184 510 W HN 0.089 nan 8.180 nan 0.000 0.563 511 K N 5.919 125.985 120.400 -0.557 0.000 2.231 511 K HA 0.486 3.888 4.320 -1.530 0.000 0.275 511 K C 0.078 175.987 176.600 -1.152 0.000 1.105 511 K CA -0.447 55.477 56.287 -0.604 0.000 0.931 511 K CB 0.316 32.580 32.500 -0.394 0.000 1.296 511 K HN 0.436 nan 8.250 nan 0.000 0.446 512 A N 4.073 126.341 122.820 -0.921 0.000 2.454 512 A HA 0.210 3.611 4.320 -1.530 0.000 0.260 512 A C -1.516 175.750 177.584 -0.530 0.000 1.106 512 A CA -1.200 50.256 52.037 -0.969 0.000 0.780 512 A CB 0.020 19.019 19.000 -0.002 0.000 1.044 512 A HN 0.485 nan 8.150 nan 0.000 0.498 513 P HA -0.071 nan 4.420 nan 0.000 0.239 513 P C -0.040 177.120 177.300 -0.233 0.000 1.184 513 P CA -0.033 62.935 63.100 -0.219 0.000 0.760 513 P CB 0.027 31.677 31.700 -0.083 0.000 0.884 514 R N -1.100 119.143 120.500 -0.429 0.000 3.301 514 R HA -0.143 3.279 4.340 -1.530 0.000 0.249 514 R C 0.729 176.778 176.300 -0.418 0.000 0.964 514 R CA 0.989 56.554 56.100 -0.891 0.000 0.653 514 R CB -2.727 27.189 30.300 -0.641 0.000 1.043 514 R HN 0.374 nan 8.270 nan 0.000 0.454 515 G N -0.714 108.028 108.800 -0.096 0.000 2.753 515 G HA2 0.452 3.494 3.960 -1.530 0.000 0.285 515 G HA3 0.452 3.494 3.960 -1.530 0.000 0.285 515 G C 0.618 175.662 174.900 0.239 0.000 1.344 515 G CA -0.402 44.750 45.100 0.086 0.000 1.050 515 G HN 0.209 nan 8.290 nan 0.000 0.532 516 R N -1.662 118.959 120.500 0.201 0.000 2.140 516 R HA 0.183 3.604 4.340 -1.530 0.000 0.213 516 R C 0.165 176.356 176.300 -0.181 0.000 1.059 516 R CA 0.713 56.872 56.100 0.097 0.000 1.000 516 R CB -0.037 30.366 30.300 0.172 0.000 0.910 516 R HN 0.358 nan 8.270 nan 0.000 0.455 517 F N 1.123 121.118 119.950 0.074 0.000 2.688 517 F HA 0.266 3.874 4.527 -1.532 0.000 0.376 517 F C -1.064 174.837 175.800 0.168 0.000 1.428 517 F CA -1.069 56.791 58.000 -0.234 0.000 1.156 517 F CB 0.835 39.498 39.000 -0.562 0.000 1.141 517 F HN -0.225 nan 8.300 nan 0.000 0.521 518 D N 1.572 122.245 120.400 0.455 0.000 2.338 518 D HA 0.120 3.842 4.640 -1.530 0.000 0.255 518 D C 0.301 176.935 176.300 0.557 0.000 1.237 518 D CA 0.188 54.498 54.000 0.517 0.000 0.883 518 D CB 1.494 42.659 40.800 0.608 0.000 1.087 518 D HN -0.069 nan 8.370 nan 0.000 0.485 519 V N 4.124 124.316 119.914 0.464 0.000 2.475 519 V HA -0.092 3.110 4.120 -1.530 0.000 0.292 519 V C 1.194 177.371 176.094 0.139 0.000 1.003 519 V CA -0.084 62.357 62.300 0.234 0.000 1.120 519 V CB -0.215 31.688 31.823 0.133 0.000 0.937 519 V HN 0.382 nan 8.190 nan 0.000 0.476 520 L N 8.556 129.747 121.223 -0.054 0.000 2.499 520 L HA 0.210 3.632 4.340 -1.530 0.000 0.281 520 L C -1.630 175.058 176.870 -0.303 0.000 1.234 520 L CA -1.034 53.620 54.840 -0.309 0.000 0.839 520 L CB 0.498 42.466 42.059 -0.152 0.000 1.104 520 L HN 0.480 nan 8.230 nan 0.000 0.500 521 P HA 0.234 nan 4.420 nan 0.000 0.282 521 P C -0.965 176.249 177.300 -0.143 0.000 1.259 521 P CA -0.607 62.291 63.100 -0.337 0.000 0.826 521 P CB 1.159 32.467 31.700 -0.653 0.000 1.064 522 L N 1.871 123.104 121.223 0.015 0.000 2.397 522 L HA 0.303 3.725 4.340 -1.530 0.000 0.271 522 L C 0.733 177.661 176.870 0.096 0.000 1.148 522 L CA -0.403 54.505 54.840 0.113 0.000 0.825 522 L CB 0.237 42.418 42.059 0.202 0.000 1.117 522 L HN 0.270 nan 8.230 nan 0.000 0.456 523 L N 5.038 126.343 121.223 0.137 0.000 2.353 523 L HA 0.465 3.887 4.340 -1.530 0.000 0.270 523 L C -0.914 175.936 176.870 -0.033 0.000 1.003 523 L CA -0.330 54.497 54.840 -0.022 0.000 0.862 523 L CB 0.877 42.912 42.059 -0.039 0.000 1.221 523 L HN 0.506 nan 8.230 nan 0.000 0.430 524 L N 4.211 125.424 121.223 -0.016 0.000 2.307 524 L HA 0.497 3.919 4.340 -1.530 0.000 0.284 524 L C -0.280 176.518 176.870 -0.120 0.000 1.023 524 L CA -0.372 54.469 54.840 0.002 0.000 0.810 524 L CB 1.808 43.921 42.059 0.090 0.000 1.231 524 L HN 0.551 nan 8.230 nan 0.000 0.423 525 Q N 2.958 122.700 119.800 -0.097 0.000 2.339 525 Q HA 0.657 4.079 4.340 -1.530 0.000 0.268 525 Q C -1.391 174.502 176.000 -0.177 0.000 1.027 525 Q CA -0.597 55.119 55.803 -0.145 0.000 0.759 525 Q CB 2.074 30.797 28.738 -0.025 0.000 1.244 525 Q HN 0.778 nan 8.270 nan 0.000 0.464 526 A N 4.058 126.709 122.820 -0.282 0.000 2.305 526 A HA 0.345 3.747 4.320 -1.530 0.000 0.322 526 A C 0.313 177.430 177.584 -0.780 0.000 1.187 526 A CA -0.319 51.332 52.037 -0.643 0.000 0.825 526 A CB 0.570 19.414 19.000 -0.259 0.000 1.164 526 A HN 1.119 nan 8.150 nan 0.000 0.498 527 N N 0.732 118.538 118.700 -1.489 0.000 2.710 527 N HA -0.273 3.549 4.740 -1.530 0.000 0.249 527 N C 1.036 176.326 175.510 -0.366 0.000 1.059 527 N CA 1.295 53.914 53.050 -0.717 0.000 0.720 527 N CB -0.636 37.651 38.487 -0.333 0.000 0.983 527 N HN 2.086 nan 8.380 nan 0.000 0.544 528 G N -1.385 107.229 108.800 -0.311 0.000 2.184 528 G HA2 -0.326 2.716 3.960 -1.530 0.000 0.264 528 G HA3 -0.326 2.716 3.960 -1.530 0.000 0.264 528 G C 0.250 175.085 174.900 -0.108 0.000 0.975 528 G CA 0.521 45.520 45.100 -0.169 0.000 0.642 528 G HN 0.581 nan 8.290 nan 0.000 0.536 529 N N 1.275 119.881 118.700 -0.157 0.000 2.317 529 N HA 0.255 4.077 4.740 -1.530 0.000 0.245 529 N C -0.037 175.429 175.510 -0.073 0.000 1.294 529 N CA -0.172 52.828 53.050 -0.083 0.000 0.924 529 N CB 0.211 38.643 38.487 -0.093 0.000 1.186 529 N HN 0.184 nan 8.380 nan 0.000 0.495 530 D N 1.320 121.702 120.400 -0.031 0.000 2.472 530 D HA 0.075 3.797 4.640 -1.530 0.000 0.237 530 D C -1.869 174.240 176.300 -0.318 0.000 1.141 530 D CA -0.332 53.563 54.000 -0.174 0.000 0.875 530 D CB 0.066 40.928 40.800 0.103 0.000 1.192 530 D HN 0.275 nan 8.370 nan 0.000 0.450 531 P HA 0.143 nan 4.420 nan 0.000 0.275 531 P C -0.665 176.398 177.300 -0.395 0.000 1.228 531 P CA -0.203 62.521 63.100 -0.626 0.000 0.786 531 P CB 1.103 31.979 31.700 -1.373 0.000 0.927 532 E N 1.051 121.066 120.200 -0.308 0.000 2.256 532 E HA 0.439 3.870 4.350 -1.530 0.000 0.267 532 E C -0.363 175.941 176.600 -0.494 0.000 0.892 532 E CA -1.051 55.122 56.400 -0.379 0.000 0.775 532 E CB 1.649 31.095 29.700 -0.423 0.000 1.207 532 E HN 0.363 nan 8.360 nan 0.000 0.420 533 L N 2.276 123.149 121.223 -0.584 0.000 2.417 533 L HA 0.400 3.822 4.340 -1.530 0.000 0.268 533 L C -0.812 175.504 176.870 -0.923 0.000 1.158 533 L CA 0.172 54.698 54.840 -0.523 0.000 0.819 533 L CB 0.211 42.074 42.059 -0.328 0.000 1.112 533 L HN 0.491 nan 8.230 nan 0.000 0.458 534 F N 0.294 120.059 119.950 -0.309 0.000 2.635 534 F HA 0.238 2.961 4.527 -3.007 0.000 0.314 534 F C -0.267 175.368 175.800 -0.275 0.000 1.119 534 F CA -0.762 56.946 58.000 -0.487 0.000 1.000 534 F CB 1.759 40.193 39.000 -0.942 0.000 1.278 534 F HN 0.275 nan 8.300 nan 0.000 0.446 535 Q N 3.000 122.793 119.800 -0.011 0.000 2.314 535 Q HA 0.530 3.952 4.340 -1.530 0.000 0.257 535 Q C -0.633 175.524 176.000 0.262 0.000 0.975 535 Q CA -0.168 55.712 55.803 0.127 0.000 0.933 535 Q CB 0.776 29.609 28.738 0.159 0.000 1.195 535 Q HN 0.555 nan 8.270 nan 0.000 0.426 536 I N 7.227 127.975 120.570 0.296 0.000 2.668 536 I HA 0.046 3.298 4.170 -1.530 0.000 0.285 536 I C -1.808 174.444 176.117 0.224 0.000 1.168 536 I CA -1.614 59.874 61.300 0.315 0.000 1.424 536 I CB 0.336 38.427 38.000 0.151 0.000 1.377 536 I HN 0.547 nan 8.210 nan 0.000 0.560 537 P HA -0.049 nan 4.420 nan 0.000 0.258 537 P C -1.935 175.431 177.300 0.110 0.000 1.172 537 P CA -0.742 62.450 63.100 0.153 0.000 0.762 537 P CB -0.077 31.691 31.700 0.113 0.000 0.764 538 P HA -0.240 nan 4.420 nan 0.000 0.218 538 P C 1.303 178.647 177.300 0.073 0.000 1.152 538 P CA 1.590 64.747 63.100 0.094 0.000 0.857 538 P CB -0.190 31.566 31.700 0.093 0.000 0.787 539 E N -0.277 119.961 120.200 0.063 0.000 2.482 539 E HA -0.078 3.354 4.350 -1.530 0.000 0.196 539 E C 1.566 178.190 176.600 0.040 0.000 1.047 539 E CA 0.683 57.112 56.400 0.047 0.000 0.869 539 E CB -0.845 28.879 29.700 0.040 0.000 0.836 539 E HN 0.325 nan 8.360 nan 0.000 0.520 540 L N 0.875 122.124 121.223 0.044 0.000 2.529 540 L HA 0.144 3.566 4.340 -1.530 0.000 0.223 540 L C 0.573 177.465 176.870 0.036 0.000 1.113 540 L CA -0.032 54.827 54.840 0.032 0.000 0.861 540 L CB 0.553 42.623 42.059 0.018 0.000 1.012 540 L HN -0.107 nan 8.230 nan 0.000 0.461 541 V N 2.477 122.417 119.914 0.044 0.000 2.284 541 V HA 0.117 3.319 4.120 -1.530 0.000 0.260 541 V C 0.133 176.264 176.094 0.062 0.000 1.084 541 V CA -0.527 61.800 62.300 0.045 0.000 0.894 541 V CB 0.958 32.806 31.823 0.041 0.000 1.119 541 V HN 0.074 nan 8.190 nan 0.000 0.484 542 L N 5.424 126.686 121.223 0.065 0.000 2.410 542 L HA 0.389 3.811 4.340 -1.530 0.000 0.273 542 L C 0.140 177.054 176.870 0.073 0.000 1.144 542 L CA 0.798 55.669 54.840 0.052 0.000 0.863 542 L CB 0.112 42.197 42.059 0.043 0.000 1.140 542 L HN 0.647 nan 8.230 nan 0.000 0.463 543 E N 3.428 123.652 120.200 0.040 0.000 2.288 543 E HA 0.565 3.997 4.350 -1.530 0.000 0.268 543 E C -1.461 175.108 176.600 -0.051 0.000 0.885 543 E CA -0.990 55.445 56.400 0.058 0.000 0.767 543 E CB 2.491 32.259 29.700 0.114 0.000 1.220 543 E HN 0.403 nan 8.360 nan 0.000 0.427 544 V N 3.549 123.406 119.914 -0.095 0.000 2.448 544 V HA 0.348 3.550 4.120 -1.530 0.000 0.295 544 V C -2.250 173.827 176.094 -0.027 0.000 1.025 544 V CA -1.939 60.257 62.300 -0.173 0.000 0.859 544 V CB 1.408 32.935 31.823 -0.495 0.000 0.988 544 V HN 0.550 nan 8.190 nan 0.000 0.431 545 P HA 0.306 nan 4.420 nan 0.000 0.275 545 P C -0.888 176.460 177.300 0.080 0.000 1.227 545 P CA -0.232 62.871 63.100 0.004 0.000 0.781 545 P CB 1.008 32.704 31.700 -0.006 0.000 0.906 546 I N 4.088 124.738 120.570 0.135 0.000 2.306 546 I HA 0.273 3.525 4.170 -1.530 0.000 0.288 546 I C 1.155 177.501 176.117 0.382 0.000 1.036 546 I CA -0.415 61.055 61.300 0.282 0.000 1.221 546 I CB 0.021 38.258 38.000 0.395 0.000 1.385 546 I HN 0.386 nan 8.210 nan 0.000 0.472 547 R N 5.096 125.802 120.500 0.342 0.000 2.892 547 R HA 0.543 3.965 4.340 -1.530 0.000 0.265 547 R C -1.039 175.336 176.300 0.125 0.000 1.025 547 R CA -0.673 55.640 56.100 0.354 0.000 0.982 547 R CB 2.067 32.519 30.300 0.254 0.000 1.185 547 R HN 0.499 nan 8.270 nan 0.000 0.484 548 H N 1.648 120.565 119.070 -0.255 0.000 2.469 548 H HA 0.311 3.949 4.556 -1.530 0.000 0.342 548 H C -1.835 173.078 175.328 -0.692 0.000 1.115 548 H CA -2.154 53.484 56.048 -0.683 0.000 1.204 548 H CB 2.500 31.630 29.762 -1.053 0.000 1.492 548 H HN 0.354 nan 8.280 nan 0.000 0.499 549 P HA 0.028 nan 4.420 nan 0.000 0.237 549 P C 0.153 177.200 177.300 -0.421 0.000 1.178 549 P CA 0.854 63.293 63.100 -1.101 0.000 0.766 549 P CB 0.652 31.548 31.700 -1.340 0.000 0.876 550 K N -1.922 118.383 120.400 -0.159 0.000 2.567 550 K HA 0.216 3.618 4.320 -1.530 0.000 0.218 550 K C 0.233 176.813 176.600 -0.033 0.000 1.440 550 K CA -0.061 56.145 56.287 -0.136 0.000 0.995 550 K CB 0.611 33.006 32.500 -0.175 0.000 1.186 550 K HN 0.074 nan 8.250 nan 0.000 0.593 551 F N 2.509 122.254 119.950 -0.341 0.000 2.313 551 F HA 0.171 3.779 4.527 -1.531 0.000 0.369 551 F C 0.852 176.360 175.800 -0.486 0.000 1.109 551 F CA -1.030 56.601 58.000 -0.615 0.000 1.132 551 F CB 0.917 39.147 39.000 -1.284 0.000 1.291 551 F HN -0.080 nan 8.300 nan 0.000 0.496 552 D N 3.781 124.161 120.400 -0.034 0.000 2.126 552 D HA -0.236 3.486 4.640 -1.530 0.000 0.190 552 D C 2.091 178.420 176.300 0.048 0.000 1.001 552 D CA 1.751 55.773 54.000 0.036 0.000 0.841 552 D CB -0.137 40.735 40.800 0.119 0.000 0.949 552 D HN 0.724 nan 8.370 nan 0.000 0.446 553 W N 0.178 121.575 121.300 0.161 0.000 2.611 553 W HA -0.077 3.665 4.660 -1.530 0.000 0.251 553 W C 1.735 178.345 176.519 0.152 0.000 1.265 553 W CA -0.318 57.090 57.345 0.105 0.000 1.295 553 W CB -1.275 28.200 29.460 0.026 0.000 1.129 553 W HN -0.140 nan 8.180 nan 0.000 0.630 554 F N 3.491 123.109 119.950 -0.553 0.000 2.161 554 F HA -0.244 3.364 4.527 -1.531 0.000 0.300 554 F C 2.791 178.570 175.800 -0.036 0.000 1.089 554 F CA 3.002 60.750 58.000 -0.420 0.000 1.282 554 F CB -0.333 38.391 39.000 -0.460 0.000 1.010 554 F HN -0.107 nan 8.300 nan 0.000 0.485 555 K N 0.076 120.563 120.400 0.144 0.000 2.063 555 K HA -0.240 3.162 4.320 -1.530 0.000 0.208 555 K C 1.557 178.186 176.600 0.048 0.000 1.048 555 K CA 2.201 58.555 56.287 0.111 0.000 0.928 555 K CB -0.611 31.953 32.500 0.107 0.000 0.713 555 K HN 0.126 nan 8.250 nan 0.000 0.442 556 D N 1.062 121.510 120.400 0.081 0.000 2.263 556 D HA -0.112 3.610 4.640 -1.530 0.000 0.208 556 D C 1.892 178.210 176.300 0.031 0.000 0.971 556 D CA 0.857 54.902 54.000 0.074 0.000 0.867 556 D CB -0.103 40.776 40.800 0.132 0.000 0.929 556 D HN 0.300 nan 8.370 nan 0.000 0.492 557 L N -0.356 120.849 121.223 -0.030 0.000 2.265 557 L HA -0.028 3.394 4.340 -1.530 0.000 0.215 557 L C 1.697 178.526 176.870 -0.069 0.000 1.117 557 L CA 0.891 55.675 54.840 -0.092 0.000 0.782 557 L CB -0.462 41.413 42.059 -0.308 0.000 0.914 557 L HN 0.155 nan 8.230 nan 0.000 0.441 558 G N 0.256 109.015 108.800 -0.069 0.000 2.147 558 G HA2 -0.274 2.768 3.960 -1.530 0.000 0.244 558 G HA3 -0.274 2.768 3.960 -1.530 0.000 0.244 558 G C 0.103 174.905 174.900 -0.163 0.000 1.005 558 G CA -0.136 44.927 45.100 -0.062 0.000 0.713 558 G HN 0.239 nan 8.290 nan 0.000 0.515 559 L N 0.079 121.190 121.223 -0.187 0.000 2.349 559 L HA 0.633 4.054 4.340 -1.530 0.000 0.275 559 L C 0.733 177.452 176.870 -0.252 0.000 1.115 559 L CA -0.209 54.480 54.840 -0.252 0.000 0.820 559 L CB 1.086 42.998 42.059 -0.245 0.000 1.135 559 L HN 0.445 nan 8.230 nan 0.000 0.445 560 K N 2.090 122.197 120.400 -0.487 0.000 2.508 560 K HA 0.536 3.938 4.320 -1.530 0.000 0.260 560 K C -1.825 174.930 176.600 0.258 0.000 0.949 560 K CA -0.982 55.203 56.287 -0.170 0.000 0.834 560 K CB 2.549 34.847 32.500 -0.337 0.000 1.365 560 K HN 0.554 nan 8.250 nan 0.000 0.437 561 W N 3.148 124.550 121.300 0.169 0.000 3.031 561 W HA 0.347 4.092 4.660 -1.525 0.000 0.337 561 W C -1.025 175.675 176.519 0.301 0.000 1.187 561 W CA -0.981 56.537 57.345 0.288 0.000 1.166 561 W CB 1.751 31.247 29.460 0.060 0.000 1.437 561 W HN 0.731 nan 8.180 nan 0.000 0.551 562 Y N 0.383 120.660 120.300 -0.038 0.000 2.326 562 Y HA 0.497 4.133 4.550 -1.524 0.000 0.333 562 Y C 1.042 177.169 175.900 0.379 0.000 1.240 562 Y CA 0.128 58.261 58.100 0.054 0.000 1.365 562 Y CB 0.231 38.587 38.460 -0.173 0.000 1.289 562 Y HN 0.466 nan 8.280 nan 0.000 0.548 563 G N 1.670 110.720 108.800 0.417 0.000 2.511 563 G HA2 -0.002 3.040 3.960 -1.530 0.000 0.217 563 G HA3 -0.002 3.040 3.960 -1.530 0.000 0.217 563 G C -0.310 174.921 174.900 0.552 0.000 1.133 563 G CA 0.068 45.469 45.100 0.502 0.000 0.792 563 G HN 0.530 nan 8.290 nan 0.000 0.539 564 L N 2.314 123.827 121.223 0.484 0.000 2.295 564 L HA 0.484 3.906 4.340 -1.530 0.000 0.281 564 L C -2.368 174.642 176.870 0.232 0.000 1.018 564 L CA -2.693 52.318 54.840 0.286 0.000 0.841 564 L CB 1.913 44.083 42.059 0.185 0.000 1.218 564 L HN -0.193 nan 8.230 nan 0.000 0.424 565 P HA 0.347 nan 4.420 nan 0.000 0.292 565 P C -1.355 175.837 177.300 -0.179 0.000 1.326 565 P CA -0.324 62.614 63.100 -0.270 0.000 0.787 565 P CB 1.406 32.574 31.700 -0.886 0.000 0.903 566 A N 4.380 127.099 122.820 -0.168 0.000 2.702 566 A HA 0.375 3.777 4.320 -1.530 0.000 0.305 566 A C -0.414 176.919 177.584 -0.418 0.000 1.213 566 A CA -0.604 51.270 52.037 -0.272 0.000 0.745 566 A CB 0.649 19.521 19.000 -0.213 0.000 1.161 566 A HN 0.295 nan 8.150 nan 0.000 0.445 567 V N 2.685 122.170 119.914 -0.714 0.000 2.508 567 V HA 0.260 3.462 4.120 -1.530 0.000 0.281 567 V C 1.284 176.903 176.094 -0.791 0.000 1.041 567 V CA 1.193 63.020 62.300 -0.788 0.000 1.016 567 V CB 1.264 32.477 31.823 -1.017 0.000 0.984 567 V HN 1.066 nan 8.190 nan 0.000 0.478 568 S N 2.012 117.459 115.700 -0.421 0.000 2.666 568 S HA 0.049 3.600 4.470 -1.530 0.000 0.239 568 S C 0.871 175.396 174.600 -0.125 0.000 1.031 568 S CA -0.002 58.041 58.200 -0.263 0.000 1.015 568 S CB -0.059 63.035 63.200 -0.176 0.000 0.981 568 S HN 0.808 nan 8.310 nan 0.000 0.547 569 N N 1.113 119.739 118.700 -0.123 0.000 2.214 569 N HA 0.289 4.111 4.740 -1.530 0.000 0.214 569 N C 0.060 175.578 175.510 0.012 0.000 1.132 569 N CA -0.266 52.757 53.050 -0.044 0.000 0.856 569 N CB -0.287 38.165 38.487 -0.058 0.000 1.020 569 N HN 0.376 nan 8.380 nan 0.000 0.509 570 M N 0.391 120.012 119.600 0.035 0.000 2.368 570 M HA 0.340 3.901 4.480 -1.530 0.000 0.311 570 M C -0.457 175.958 176.300 0.192 0.000 1.168 570 M CA -0.849 54.525 55.300 0.123 0.000 1.044 570 M CB 1.896 34.599 32.600 0.170 0.000 1.506 570 M HN 0.041 nan 8.290 nan 0.000 0.475 571 L N 2.576 123.909 121.223 0.184 0.000 2.313 571 L HA 0.496 3.918 4.340 -1.530 0.000 0.283 571 L C -1.392 175.591 176.870 0.188 0.000 1.013 571 L CA -0.958 53.983 54.840 0.170 0.000 0.816 571 L CB 1.258 43.367 42.059 0.084 0.000 1.236 571 L HN 0.563 nan 8.230 nan 0.000 0.419 572 L N 5.242 126.592 121.223 0.212 0.000 2.257 572 L HA 0.417 3.839 4.340 -1.530 0.000 0.290 572 L C -0.358 176.554 176.870 0.071 0.000 1.044 572 L CA 0.306 55.172 54.840 0.042 0.000 0.810 572 L CB 1.156 43.248 42.059 0.055 0.000 1.193 572 L HN 0.696 nan 8.230 nan 0.000 0.425 573 E N 6.194 126.351 120.200 -0.072 0.000 2.113 573 E HA 0.443 3.875 4.350 -1.530 0.000 0.273 573 E C -1.409 175.131 176.600 -0.100 0.000 0.924 573 E CA -0.493 55.872 56.400 -0.058 0.000 0.764 573 E CB 0.870 30.525 29.700 -0.075 0.000 1.104 573 E HN 0.737 nan 8.360 nan 0.000 0.406 574 I N 3.105 123.630 120.570 -0.074 0.000 2.466 574 I HA 0.316 3.568 4.170 -1.530 0.000 0.289 574 I C 0.797 176.713 176.117 -0.336 0.000 1.026 574 I CA -0.704 60.426 61.300 -0.283 0.000 1.078 574 I CB 2.038 39.837 38.000 -0.336 0.000 1.249 574 I HN 0.849 nan 8.210 nan 0.000 0.429 575 G N 4.192 112.766 108.800 -0.377 0.000 2.341 575 G HA2 -0.140 2.902 3.960 -1.530 0.000 0.292 575 G HA3 -0.140 2.902 3.960 -1.530 0.000 0.292 575 G C 1.044 175.995 174.900 0.086 0.000 1.021 575 G CA 0.770 45.835 45.100 -0.058 0.000 0.905 575 G HN 1.585 nan 8.290 nan 0.000 0.508 576 G N -2.022 106.780 108.800 0.004 0.000 2.189 576 G HA2 -0.276 2.766 3.960 -1.530 0.000 0.267 576 G HA3 -0.276 2.766 3.960 -1.530 0.000 0.267 576 G C 0.528 175.400 174.900 -0.048 0.000 0.975 576 G CA 0.722 45.829 45.100 0.010 0.000 0.644 576 G HN 1.356 nan 8.290 nan 0.000 0.537 577 L N 0.575 121.718 121.223 -0.132 0.000 2.371 577 L HA 0.521 3.943 4.340 -1.530 0.000 0.272 577 L C 0.405 177.002 176.870 -0.454 0.000 1.124 577 L CA -0.389 54.237 54.840 -0.356 0.000 0.816 577 L CB 0.966 42.697 42.059 -0.547 0.000 1.129 577 L HN 0.169 nan 8.230 nan 0.000 0.448 578 E N 3.056 122.930 120.200 -0.544 0.000 2.129 578 E HA 0.343 3.774 4.350 -1.530 0.000 0.268 578 E C -1.437 174.831 176.600 -0.554 0.000 0.900 578 E CA -0.346 55.824 56.400 -0.384 0.000 0.755 578 E CB 1.457 31.043 29.700 -0.189 0.000 1.117 578 E HN 0.298 nan 8.360 nan 0.000 0.410 579 F N 1.874 121.804 119.950 -0.034 0.000 2.293 579 F HA 0.105 3.713 4.527 -1.533 0.000 0.370 579 F C 1.343 177.181 175.800 0.064 0.000 1.090 579 F CA -0.485 57.516 58.000 0.002 0.000 1.133 579 F CB 1.125 40.104 39.000 -0.034 0.000 1.360 579 F HN 0.403 nan 8.300 nan 0.000 0.489 580 S N 0.939 116.758 115.700 0.198 0.000 2.527 580 S HA 0.332 3.884 4.470 -1.530 0.000 0.222 580 S C 0.750 175.477 174.600 0.213 0.000 0.985 580 S CA 0.077 58.379 58.200 0.171 0.000 0.921 580 S CB 0.196 63.473 63.200 0.128 0.000 0.772 580 S HN 0.463 nan 8.310 nan 0.000 0.529 581 A N 1.210 124.208 122.820 0.295 0.000 2.340 581 A HA 0.604 4.006 4.320 -1.530 0.000 0.297 581 A C -0.044 177.772 177.584 0.388 0.000 1.195 581 A CA -0.724 51.518 52.037 0.342 0.000 0.769 581 A CB 0.275 19.516 19.000 0.401 0.000 1.163 581 A HN 0.970 nan 8.150 nan 0.000 0.472 582 C N 0.572 120.050 119.300 0.297 0.000 3.235 582 C HA 0.448 3.990 4.460 -1.530 0.000 0.198 582 C C -2.912 172.206 174.990 0.213 0.000 1.527 582 C CA -1.767 57.395 59.018 0.240 0.000 1.167 582 C CB -0.488 27.427 27.740 0.290 0.000 1.938 582 C HN 0.540 nan 8.230 nan 0.000 0.593 583 P HA 0.313 nan 4.420 nan 0.000 0.265 583 P C -0.527 176.747 177.300 -0.044 0.000 1.193 583 P CA 1.006 64.042 63.100 -0.107 0.000 0.765 583 P CB 0.310 31.918 31.700 -0.154 0.000 0.823 584 F N -0.504 119.347 119.950 -0.165 0.000 2.629 584 F HA 0.816 4.426 4.527 -1.528 0.000 0.316 584 F C -0.556 175.129 175.800 -0.191 0.000 1.081 584 F CA -1.233 56.684 58.000 -0.138 0.000 0.954 584 F CB 1.519 40.319 39.000 -0.334 0.000 1.337 584 F HN 0.395 nan 8.300 nan 0.000 0.474 585 S N -0.277 115.491 115.700 0.112 0.000 2.550 585 S HA 0.910 4.462 4.470 -1.530 0.000 0.270 585 S C -0.816 173.735 174.600 -0.082 0.000 1.145 585 S CA -0.130 58.067 58.200 -0.004 0.000 0.852 585 S CB 1.448 64.726 63.200 0.131 0.000 1.119 585 S HN 1.545 nan 8.310 nan 0.000 0.465 586 G N 0.187 108.886 108.800 -0.169 0.000 3.420 586 G HA2 0.736 3.778 3.960 -1.530 0.000 0.183 586 G HA3 0.736 3.778 3.960 -1.530 0.000 0.183 586 G C -1.435 173.441 174.900 -0.039 0.000 1.315 586 G CA -0.095 44.832 45.100 -0.290 0.000 0.958 586 G HN 1.316 nan 8.290 nan 0.000 0.745 587 W N -1.504 119.793 121.300 -0.004 0.000 3.137 587 W HA 0.777 4.518 4.660 -1.532 0.000 0.324 587 W C -1.714 174.807 176.519 0.003 0.000 1.253 587 W CA -2.260 55.095 57.345 0.017 0.000 1.183 587 W CB 0.340 29.861 29.460 0.101 0.000 1.424 587 W HN 0.448 nan 8.180 nan 0.000 0.566 588 Y N 2.649 123.154 120.300 0.342 0.000 2.336 588 Y HA 0.315 3.946 4.550 -1.531 0.000 0.331 588 Y C 0.979 176.957 175.900 0.129 0.000 1.211 588 Y CA -0.702 57.469 58.100 0.118 0.000 1.346 588 Y CB 1.324 39.756 38.460 -0.047 0.000 1.271 588 Y HN 0.451 nan 8.280 nan 0.000 0.538 589 M N 2.350 122.108 119.600 0.263 0.000 2.233 589 M HA 0.315 3.877 4.480 -1.530 0.000 0.355 589 M C 1.111 177.415 176.300 0.007 0.000 1.191 589 M CA 0.090 55.474 55.300 0.140 0.000 1.101 589 M CB 1.232 33.896 32.600 0.108 0.000 1.592 589 M HN 0.877 nan 8.290 nan 0.000 0.461 590 G N 1.289 110.055 108.800 -0.057 0.000 2.476 590 G HA2 -0.273 2.768 3.960 -1.530 0.000 0.218 590 G HA3 -0.273 2.768 3.960 -1.530 0.000 0.218 590 G C 1.170 175.925 174.900 -0.241 0.000 1.164 590 G CA 1.614 46.597 45.100 -0.195 0.000 0.768 590 G HN 0.891 nan 8.290 nan 0.000 0.560 591 T N -0.629 113.827 114.554 -0.164 0.000 2.849 591 T HA -0.088 3.344 4.350 -1.530 0.000 0.270 591 T C 1.927 176.473 174.700 -0.256 0.000 1.066 591 T CA 1.685 63.645 62.100 -0.234 0.000 1.130 591 T CB -0.330 68.368 68.868 -0.283 0.000 0.864 591 T HN 0.523 nan 8.240 nan 0.000 0.481 592 E N 0.899 120.971 120.200 -0.214 0.000 2.085 592 E HA -0.079 3.353 4.350 -1.530 0.000 0.194 592 E C 2.082 178.418 176.600 -0.441 0.000 0.994 592 E CA 1.556 57.839 56.400 -0.194 0.000 0.801 592 E CB -0.324 29.400 29.700 0.040 0.000 0.743 592 E HN 0.632 nan 8.360 nan 0.000 0.453 593 I N -0.143 119.985 120.570 -0.738 0.000 2.385 593 I HA -0.031 3.220 4.170 -1.530 0.000 0.244 593 I C 2.568 178.107 176.117 -0.965 0.000 1.089 593 I CA 0.864 61.444 61.300 -1.201 0.000 1.410 593 I CB -0.426 36.669 38.000 -1.508 0.000 1.117 593 I HN 0.085 nan 8.210 nan 0.000 0.429 594 G N 0.700 109.147 108.800 -0.589 0.000 2.408 594 G HA2 -0.110 2.932 3.960 -1.530 0.000 0.217 594 G HA3 -0.110 2.932 3.960 -1.530 0.000 0.217 594 G C 1.642 176.474 174.900 -0.113 0.000 1.150 594 G CA 0.833 45.781 45.100 -0.254 0.000 0.776 594 G HN 0.208 nan 8.290 nan 0.000 0.542 595 V N 0.163 119.966 119.914 -0.185 0.000 2.374 595 V HA 0.061 3.262 4.120 -1.530 0.000 0.241 595 V C 2.816 178.843 176.094 -0.112 0.000 1.034 595 V CA 1.154 63.377 62.300 -0.129 0.000 1.037 595 V CB -0.226 31.492 31.823 -0.174 0.000 0.682 595 V HN 0.130 nan 8.190 nan 0.000 0.463 596 R N 0.540 120.939 120.500 -0.170 0.000 2.055 596 R HA 0.101 3.522 4.340 -1.530 0.000 0.221 596 R C 2.094 178.344 176.300 -0.083 0.000 1.154 596 R CA 0.920 56.949 56.100 -0.119 0.000 0.975 596 R CB -1.237 28.988 30.300 -0.124 0.000 0.869 596 R HN 0.451 nan 8.270 nan 0.000 0.437 597 N N 0.665 119.232 118.700 -0.222 0.000 2.104 597 N HA -0.152 3.669 4.740 -1.530 0.000 0.190 597 N C 1.925 177.481 175.510 0.076 0.000 1.024 597 N CA 1.362 54.289 53.050 -0.205 0.000 0.853 597 N CB -0.399 37.563 38.487 -0.875 0.000 1.008 597 N HN 0.403 nan 8.380 nan 0.000 0.424 598 Y N -0.654 119.562 120.300 -0.140 0.000 2.301 598 Y HA 0.011 3.643 4.550 -1.531 0.000 0.295 598 Y C 1.874 177.815 175.900 0.069 0.000 1.119 598 Y CA 0.324 58.417 58.100 -0.012 0.000 1.162 598 Y CB 0.318 38.744 38.460 -0.056 0.000 1.046 598 Y HN 0.081 nan 8.280 nan 0.000 0.538 599 C N -0.929 118.485 119.300 0.190 0.000 3.230 599 C HA 0.148 3.690 4.460 -1.530 0.000 0.300 599 C C 0.054 175.087 174.990 0.073 0.000 1.292 599 C CA -0.715 58.376 59.018 0.122 0.000 1.707 599 C CB -0.670 27.121 27.740 0.084 0.000 2.181 599 C HN 0.240 nan 8.230 nan 0.000 0.655 600 D N 2.348 122.781 120.400 0.056 0.000 2.520 600 D HA -0.049 3.672 4.640 -1.530 0.000 0.243 600 D C 1.242 177.576 176.300 0.058 0.000 1.160 600 D CA 0.479 54.501 54.000 0.037 0.000 0.877 600 D CB 0.247 41.063 40.800 0.027 0.000 1.150 600 D HN 0.223 nan 8.370 nan 0.000 0.494 601 N N 1.686 120.410 118.700 0.040 0.000 2.073 601 N HA -0.258 3.564 4.740 -1.530 0.000 0.199 601 N C 1.065 176.600 175.510 0.042 0.000 1.023 601 N CA 1.848 54.923 53.050 0.043 0.000 0.880 601 N CB 0.004 38.508 38.487 0.029 0.000 1.052 601 N HN 0.413 nan 8.380 nan 0.000 0.449 602 S N -0.410 115.310 115.700 0.033 0.000 2.710 602 S HA 0.225 3.777 4.470 -1.530 0.000 0.224 602 S C 1.032 175.650 174.600 0.030 0.000 0.948 602 S CA -0.384 57.833 58.200 0.027 0.000 0.949 602 S CB 0.542 63.757 63.200 0.024 0.000 0.778 602 S HN 0.114 nan 8.310 nan 0.000 0.498 603 R N 0.294 120.827 120.500 0.055 0.000 2.647 603 R HA 0.392 3.814 4.340 -1.530 0.000 0.124 603 R C 0.648 176.986 176.300 0.063 0.000 1.294 603 R CA -0.484 55.666 56.100 0.085 0.000 1.060 603 R CB -0.983 29.418 30.300 0.168 0.000 1.282 603 R HN 0.320 nan 8.270 nan 0.000 0.430 604 Y N 1.579 121.967 120.300 0.147 0.000 2.561 604 Y HA 0.039 3.670 4.550 -1.532 0.000 0.291 604 Y C 0.619 176.579 175.900 0.100 0.000 1.141 604 Y CA 0.752 58.934 58.100 0.138 0.000 1.303 604 Y CB -0.235 38.352 38.460 0.211 0.000 1.015 604 Y HN 0.533 nan 8.280 nan 0.000 0.547 605 N N 1.214 120.050 118.700 0.226 0.000 2.669 605 N HA -0.224 3.598 4.740 -1.530 0.000 0.266 605 N C 0.383 175.977 175.510 0.141 0.000 1.024 605 N CA 0.469 53.608 53.050 0.148 0.000 0.766 605 N CB -0.976 37.571 38.487 0.100 0.000 0.898 605 N HN 0.648 nan 8.380 nan 0.000 0.548 606 I N -2.647 118.011 120.570 0.146 0.000 4.018 606 I HA 0.111 3.363 4.170 -1.530 0.000 0.337 606 I C 1.763 177.960 176.117 0.133 0.000 1.327 606 I CA -0.504 60.862 61.300 0.111 0.000 1.100 606 I CB 0.008 38.032 38.000 0.039 0.000 1.025 606 I HN 0.147 nan 8.210 nan 0.000 0.396 607 L N 1.112 122.436 121.223 0.169 0.000 1.997 607 L HA -0.202 3.220 4.340 -1.530 0.000 0.216 607 L C 2.777 179.826 176.870 0.298 0.000 1.074 607 L CA 1.685 56.664 54.840 0.231 0.000 0.763 607 L CB -0.634 41.544 42.059 0.199 0.000 0.890 607 L HN 0.352 nan 8.230 nan 0.000 0.434 608 E N 0.247 120.604 120.200 0.261 0.000 2.068 608 E HA -0.297 3.135 4.350 -1.530 0.000 0.207 608 E C 1.954 178.598 176.600 0.073 0.000 1.032 608 E CA 2.298 58.806 56.400 0.180 0.000 0.839 608 E CB -0.293 29.474 29.700 0.112 0.000 0.758 608 E HN 0.655 nan 8.360 nan 0.000 0.457 609 E N 0.368 120.605 120.200 0.061 0.000 2.051 609 E HA -0.131 3.301 4.350 -1.530 0.000 0.192 609 E C 2.353 178.960 176.600 0.011 0.000 0.991 609 E CA 1.316 57.720 56.400 0.006 0.000 0.799 609 E CB -0.287 29.419 29.700 0.011 0.000 0.748 609 E HN 0.049 nan 8.360 nan 0.000 0.449 610 V N 1.898 121.883 119.914 0.118 0.000 2.380 610 V HA -0.321 2.881 4.120 -1.530 0.000 0.251 610 V C 2.446 178.647 176.094 0.178 0.000 1.063 610 V CA 1.920 64.368 62.300 0.246 0.000 1.055 610 V CB -0.893 31.143 31.823 0.355 0.000 0.657 610 V HN 0.373 nan 8.190 nan 0.000 0.455 611 A N -0.283 122.635 122.820 0.162 0.000 1.877 611 A HA -0.218 3.184 4.320 -1.530 0.000 0.216 611 A C 2.324 179.852 177.584 -0.093 0.000 1.186 611 A CA 1.921 54.034 52.037 0.126 0.000 0.620 611 A CB -0.438 18.663 19.000 0.169 0.000 0.822 611 A HN 0.522 nan 8.150 nan 0.000 0.443 612 K N -0.343 119.959 120.400 -0.163 0.000 2.009 612 K HA -0.147 3.255 4.320 -1.530 0.000 0.210 612 K C 1.991 178.385 176.600 -0.343 0.000 1.049 612 K CA 1.444 57.589 56.287 -0.237 0.000 0.929 612 K CB -0.197 32.180 32.500 -0.204 0.000 0.714 612 K HN 0.178 nan 8.250 nan 0.000 0.440 613 K N 0.531 120.649 120.400 -0.469 0.000 2.211 613 K HA -0.082 3.320 4.320 -1.530 0.000 0.204 613 K C 1.861 177.843 176.600 -1.030 0.000 1.047 613 K CA 1.232 56.924 56.287 -0.992 0.000 0.935 613 K CB -0.062 31.460 32.500 -1.631 0.000 0.728 613 K HN 0.292 nan 8.250 nan 0.000 0.452 614 M N -0.456 118.842 119.600 -0.503 0.000 2.541 614 M HA -0.057 3.505 4.480 -1.530 0.000 0.252 614 M C -0.411 175.753 176.300 -0.228 0.000 1.125 614 M CA 0.298 55.429 55.300 -0.282 0.000 1.091 614 M CB -0.029 32.584 32.600 0.022 0.000 1.420 614 M HN 0.010 nan 8.290 nan 0.000 0.486 615 D N 1.607 121.861 120.400 -0.244 0.000 2.699 615 D HA -0.140 3.581 4.640 -1.530 0.000 0.239 615 D C -0.980 175.252 176.300 -0.113 0.000 1.136 615 D CA 0.449 54.338 54.000 -0.184 0.000 0.668 615 D CB -0.772 39.920 40.800 -0.179 0.000 1.060 615 D HN 0.268 nan 8.370 nan 0.000 0.429 616 L N -0.006 121.162 121.223 -0.092 0.000 2.379 616 L HA 0.385 3.806 4.340 -1.530 0.000 0.269 616 L C 0.806 177.616 176.870 -0.100 0.000 1.084 616 L CA -0.853 53.972 54.840 -0.025 0.000 0.802 616 L CB 0.893 43.009 42.059 0.095 0.000 1.175 616 L HN -0.001 nan 8.230 nan 0.000 0.448 617 D N 2.271 122.645 120.400 -0.043 0.000 2.344 617 D HA 0.139 3.861 4.640 -1.530 0.000 0.253 617 D C 0.324 176.508 176.300 -0.194 0.000 1.255 617 D CA 0.275 54.221 54.000 -0.090 0.000 0.894 617 D CB 0.704 41.496 40.800 -0.013 0.000 1.067 617 D HN 0.340 nan 8.370 nan 0.000 0.492 618 M N 2.956 122.285 119.600 -0.451 0.000 2.493 618 M HA 0.183 3.745 4.480 -1.530 0.000 0.244 618 M C 1.650 177.717 176.300 -0.388 0.000 1.182 618 M CA -0.225 54.494 55.300 -0.968 0.000 0.981 618 M CB 0.484 32.336 32.600 -1.248 0.000 1.551 618 M HN 0.256 nan 8.290 nan 0.000 0.476 619 R N 1.621 122.026 120.500 -0.158 0.000 2.073 619 R HA -0.013 3.409 4.340 -1.530 0.000 0.229 619 R C -0.009 176.318 176.300 0.046 0.000 1.120 619 R CA 1.037 57.106 56.100 -0.052 0.000 0.967 619 R CB 0.229 30.509 30.300 -0.033 0.000 0.862 619 R HN 0.349 nan 8.270 nan 0.000 0.436 620 K N -1.024 119.449 120.400 0.123 0.000 2.426 620 K HA 0.218 3.620 4.320 -1.530 0.000 0.251 620 K C 0.539 177.309 176.600 0.285 0.000 0.941 620 K CA -0.388 56.000 56.287 0.168 0.000 0.808 620 K CB 1.757 34.320 32.500 0.104 0.000 1.265 620 K HN -0.153 nan 8.250 nan 0.000 0.432 621 T N -2.292 112.391 114.554 0.215 0.000 2.881 621 T HA -0.203 3.229 4.350 -1.530 0.000 0.270 621 T C 1.620 176.360 174.700 0.066 0.000 1.068 621 T CA 1.639 63.821 62.100 0.135 0.000 1.131 621 T CB -0.527 68.366 68.868 0.043 0.000 0.871 621 T HN 0.587 nan 8.240 nan 0.000 0.479 622 S N 1.950 117.701 115.700 0.085 0.000 2.603 622 S HA -0.014 3.538 4.470 -1.530 0.000 0.229 622 S C 2.078 176.722 174.600 0.073 0.000 0.972 622 S CA 0.586 58.819 58.200 0.055 0.000 0.935 622 S CB -0.699 62.529 63.200 0.047 0.000 0.769 622 S HN 0.775 nan 8.310 nan 0.000 0.536 623 S N 1.893 117.675 115.700 0.137 0.000 2.522 623 S HA 0.192 3.744 4.470 -1.530 0.000 0.227 623 S C 1.000 175.672 174.600 0.120 0.000 0.986 623 S CA 0.178 58.469 58.200 0.152 0.000 0.929 623 S CB -0.940 62.398 63.200 0.230 0.000 0.769 623 S HN 0.578 nan 8.310 nan 0.000 0.529 624 L N 0.569 121.816 121.223 0.040 0.000 3.865 624 L HA -0.176 3.246 4.340 -1.530 0.000 0.408 624 L C 1.640 178.481 176.870 -0.049 0.000 1.209 624 L CA 0.813 55.617 54.840 -0.061 0.000 0.940 624 L CB -2.656 39.391 42.059 -0.019 0.000 1.971 624 L HN 0.753 nan 8.230 nan 0.000 0.899 625 W N 0.306 121.625 121.300 0.032 0.000 2.363 625 W HA -0.143 3.599 4.660 -1.531 0.000 0.296 625 W C 1.735 178.285 176.519 0.052 0.000 1.212 625 W CA 1.292 58.661 57.345 0.040 0.000 1.260 625 W CB -0.759 28.717 29.460 0.027 0.000 1.131 625 W HN 0.268 nan 8.180 nan 0.000 0.530 626 K N 1.061 120.935 120.400 -0.875 0.000 2.057 626 K HA -0.163 3.239 4.320 -1.530 0.000 0.207 626 K C 1.481 177.950 176.600 -0.218 0.000 1.049 626 K CA 2.310 58.211 56.287 -0.642 0.000 0.931 626 K CB -0.389 31.602 32.500 -0.848 0.000 0.714 626 K HN 0.067 nan 8.250 nan 0.000 0.440 627 D N 0.756 121.038 120.400 -0.197 0.000 2.144 627 D HA -0.132 3.589 4.640 -1.530 0.000 0.200 627 D C 2.010 178.317 176.300 0.011 0.000 0.978 627 D CA 0.986 54.937 54.000 -0.080 0.000 0.833 627 D CB 0.040 40.796 40.800 -0.074 0.000 0.961 627 D HN 0.214 nan 8.370 nan 0.000 0.470 628 Q N 0.383 120.219 119.800 0.060 0.000 1.993 628 Q HA -0.103 3.319 4.340 -1.530 0.000 0.202 628 Q C 2.401 178.509 176.000 0.181 0.000 0.984 628 Q CA 1.343 57.226 55.803 0.132 0.000 0.837 628 Q CB -0.261 28.581 28.738 0.173 0.000 0.902 628 Q HN 0.296 nan 8.270 nan 0.000 0.423 629 A N 1.117 124.072 122.820 0.224 0.000 1.917 629 A HA -0.217 3.185 4.320 -1.530 0.000 0.219 629 A C 2.102 179.819 177.584 0.222 0.000 1.182 629 A CA 1.477 53.683 52.037 0.281 0.000 0.633 629 A CB -0.762 18.434 19.000 0.327 0.000 0.819 629 A HN 0.357 nan 8.150 nan 0.000 0.448 630 L N -0.034 121.267 121.223 0.130 0.000 2.017 630 L HA -0.131 3.291 4.340 -1.530 0.000 0.208 630 L C 2.395 179.320 176.870 0.092 0.000 1.073 630 L CA 2.073 56.968 54.840 0.092 0.000 0.745 630 L CB -0.491 41.577 42.059 0.016 0.000 0.894 630 L HN 0.165 nan 8.230 nan 0.000 0.432 631 V N -0.002 119.962 119.914 0.083 0.000 2.332 631 V HA -0.274 2.928 4.120 -1.530 0.000 0.248 631 V C 2.674 178.825 176.094 0.095 0.000 1.055 631 V CA 1.966 64.313 62.300 0.078 0.000 1.038 631 V CB -0.816 31.054 31.823 0.079 0.000 0.651 631 V HN 0.488 nan 8.190 nan 0.000 0.450 632 E N 0.038 120.331 120.200 0.155 0.000 2.031 632 E HA -0.156 3.276 4.350 -1.530 0.000 0.193 632 E C 2.219 178.907 176.600 0.147 0.000 0.994 632 E CA 1.381 57.893 56.400 0.187 0.000 0.800 632 E CB -0.404 29.467 29.700 0.285 0.000 0.752 632 E HN 0.569 nan 8.360 nan 0.000 0.447 633 I N 1.879 122.606 120.570 0.262 0.000 2.236 633 I HA -0.321 2.931 4.170 -1.530 0.000 0.249 633 I C 2.041 178.269 176.117 0.184 0.000 1.102 633 I CA 1.152 62.657 61.300 0.342 0.000 1.365 633 I CB -0.350 37.869 38.000 0.364 0.000 1.051 633 I HN 0.101 nan 8.210 nan 0.000 0.420 634 N N 0.389 119.143 118.700 0.090 0.000 2.416 634 N HA 0.041 3.863 4.740 -1.530 0.000 0.177 634 N C 1.922 177.417 175.510 -0.026 0.000 1.036 634 N CA 0.843 53.905 53.050 0.020 0.000 0.901 634 N CB 0.273 38.761 38.487 0.002 0.000 0.976 634 N HN 0.375 nan 8.380 nan 0.000 0.444 635 I N 1.166 121.689 120.570 -0.079 0.000 2.353 635 I HA -0.167 3.085 4.170 -1.530 0.000 0.248 635 I C 2.340 178.296 176.117 -0.268 0.000 1.119 635 I CA 0.543 61.732 61.300 -0.186 0.000 1.417 635 I CB -0.067 37.746 38.000 -0.312 0.000 1.078 635 I HN 0.034 nan 8.210 nan 0.000 0.421 636 A N 0.077 122.687 122.820 -0.350 0.000 1.969 636 A HA -0.103 3.299 4.320 -1.530 0.000 0.218 636 A C 2.382 179.969 177.584 0.005 0.000 1.169 636 A CA 1.262 53.078 52.037 -0.369 0.000 0.635 636 A CB -0.686 17.856 19.000 -0.763 0.000 0.810 636 A HN 0.225 nan 8.150 nan 0.000 0.445 637 V N 0.063 120.007 119.914 0.050 0.000 2.323 637 V HA -0.210 2.992 4.120 -1.530 0.000 0.244 637 V C 2.550 178.680 176.094 0.060 0.000 1.041 637 V CA 1.813 64.168 62.300 0.091 0.000 1.025 637 V CB -0.681 31.103 31.823 -0.064 0.000 0.656 637 V HN 0.565 nan 8.190 nan 0.000 0.451 638 L N -1.205 120.011 121.223 -0.012 0.000 2.046 638 L HA -0.215 3.207 4.340 -1.530 0.000 0.208 638 L C 2.514 179.427 176.870 0.071 0.000 1.077 638 L CA 2.001 56.839 54.840 -0.004 0.000 0.747 638 L CB -0.717 41.335 42.059 -0.012 0.000 0.896 638 L HN 0.431 nan 8.230 nan 0.000 0.432 639 Y N 0.645 120.905 120.300 -0.067 0.000 2.128 639 Y HA -0.286 3.346 4.550 -1.530 0.000 0.284 639 Y C 2.792 178.692 175.900 -0.001 0.000 1.154 639 Y CA 1.750 59.798 58.100 -0.086 0.000 1.149 639 Y CB -0.378 37.949 38.460 -0.222 0.000 0.976 639 Y HN 0.050 nan 8.280 nan 0.000 0.505 640 S N 0.112 115.774 115.700 -0.063 0.000 2.356 640 S HA -0.173 3.379 4.470 -1.530 0.000 0.223 640 S C 1.810 176.386 174.600 -0.039 0.000 1.032 640 S CA 1.579 59.732 58.200 -0.077 0.000 1.005 640 S CB -0.725 62.568 63.200 0.155 0.000 0.867 640 S HN 0.442 nan 8.310 nan 0.000 0.449 641 F N 1.866 121.758 119.950 -0.097 0.000 2.146 641 F HA -0.081 3.527 4.527 -1.531 0.000 0.298 641 F C 2.641 178.384 175.800 -0.096 0.000 1.096 641 F CA 1.041 59.009 58.000 -0.054 0.000 1.275 641 F CB -0.707 38.292 39.000 -0.002 0.000 1.008 641 F HN 0.212 nan 8.300 nan 0.000 0.480 642 Q N -0.606 119.231 119.800 0.061 0.000 2.016 642 Q HA -0.162 3.260 4.340 -1.530 0.000 0.200 642 Q C 2.426 178.354 176.000 -0.120 0.000 0.978 642 Q CA 1.874 57.659 55.803 -0.030 0.000 0.833 642 Q CB -0.478 28.237 28.738 -0.039 0.000 0.895 642 Q HN 0.222 nan 8.270 nan 0.000 0.427 643 S N 1.188 116.732 115.700 -0.261 0.000 2.372 643 S HA -0.172 3.380 4.470 -1.530 0.000 0.227 643 S C 1.105 175.599 174.600 -0.176 0.000 1.044 643 S CA 1.611 59.638 58.200 -0.289 0.000 1.050 643 S CB -0.300 62.600 63.200 -0.500 0.000 0.901 643 S HN 0.346 nan 8.310 nan 0.000 0.447 644 D N 0.292 120.591 120.400 -0.169 0.000 2.336 644 D HA 0.140 3.862 4.640 -1.530 0.000 0.229 644 D C 0.396 176.632 176.300 -0.107 0.000 1.061 644 D CA 0.233 54.152 54.000 -0.136 0.000 0.875 644 D CB -0.094 40.604 40.800 -0.171 0.000 0.904 644 D HN 0.089 nan 8.370 nan 0.000 0.525 645 K N -0.380 119.968 120.400 -0.086 0.000 3.096 645 K HA -0.142 3.259 4.320 -1.530 0.000 0.266 645 K C -1.181 175.392 176.600 -0.046 0.000 1.043 645 K CA 0.158 56.409 56.287 -0.060 0.000 0.758 645 K CB -1.552 30.914 32.500 -0.058 0.000 1.260 645 K HN 0.004 nan 8.250 nan 0.000 0.481 646 V N 1.229 121.127 119.914 -0.026 0.000 2.435 646 V HA 0.310 3.512 4.120 -1.530 0.000 0.290 646 V C 0.654 176.836 176.094 0.146 0.000 1.030 646 V CA -0.675 61.641 62.300 0.028 0.000 0.881 646 V CB 1.912 33.681 31.823 -0.091 0.000 0.983 646 V HN 0.328 nan 8.190 nan 0.000 0.445 647 T N 6.167 120.768 114.554 0.079 0.000 2.934 647 T HA 0.427 3.859 4.350 -1.530 0.000 0.306 647 T C -0.245 174.543 174.700 0.147 0.000 1.042 647 T CA 0.692 62.773 62.100 -0.031 0.000 1.145 647 T CB 0.213 68.911 68.868 -0.284 0.000 0.982 647 T HN 0.606 nan 8.240 nan 0.000 0.544 648 I N 2.145 122.738 120.570 0.038 0.000 2.842 648 I HA 0.599 3.851 4.170 -1.530 0.000 0.297 648 I C -1.504 174.640 176.117 0.046 0.000 1.380 648 I CA -0.960 60.391 61.300 0.086 0.000 1.018 648 I CB 1.848 39.796 38.000 -0.087 0.000 1.311 648 I HN 0.483 nan 8.210 nan 0.000 0.439 649 V N 5.158 125.161 119.914 0.149 0.000 2.769 649 V HA 0.532 3.734 4.120 -1.530 0.000 0.312 649 V C -1.038 175.108 176.094 0.086 0.000 1.061 649 V CA -0.213 62.163 62.300 0.128 0.000 0.931 649 V CB 2.255 34.228 31.823 0.251 0.000 1.010 649 V HN 0.897 nan 8.190 nan 0.000 0.433 650 D N 3.190 123.620 120.400 0.050 0.000 2.354 650 D HA 0.202 3.924 4.640 -1.530 0.000 0.247 650 D C 1.164 177.463 176.300 -0.001 0.000 1.138 650 D CA 0.050 54.060 54.000 0.018 0.000 0.958 650 D CB 0.534 41.312 40.800 -0.037 0.000 1.144 650 D HN 0.733 nan 8.370 nan 0.000 0.458 651 H N -0.041 118.969 119.070 -0.099 0.000 2.491 651 H HA -0.107 3.530 4.556 -1.530 0.000 0.290 651 H C 0.866 176.101 175.328 -0.155 0.000 1.050 651 H CA 1.126 57.080 56.048 -0.158 0.000 1.309 651 H CB -0.480 29.131 29.762 -0.253 0.000 1.392 651 H HN 0.523 nan 8.280 nan 0.000 0.554 652 H N 0.638 119.521 119.070 -0.312 0.000 2.343 652 H HA -0.043 3.595 4.556 -1.530 0.000 0.303 652 H C 2.424 177.734 175.328 -0.030 0.000 1.068 652 H CA 1.351 57.307 56.048 -0.152 0.000 1.359 652 H CB -0.039 29.598 29.762 -0.207 0.000 1.402 652 H HN 0.397 nan 8.280 nan 0.000 0.515 653 S N 0.634 116.392 115.700 0.097 0.000 2.368 653 S HA -0.111 3.441 4.470 -1.530 0.000 0.225 653 S C 2.422 177.095 174.600 0.123 0.000 1.030 653 S CA 1.141 59.398 58.200 0.095 0.000 0.999 653 S CB -0.270 62.973 63.200 0.073 0.000 0.844 653 S HN 0.445 nan 8.310 nan 0.000 0.459 654 A N 1.034 123.929 122.820 0.125 0.000 1.877 654 A HA -0.094 3.308 4.320 -1.530 0.000 0.216 654 A C 2.524 180.217 177.584 0.181 0.000 1.186 654 A CA 2.546 54.679 52.037 0.160 0.000 0.620 654 A CB -1.747 17.339 19.000 0.143 0.000 0.822 654 A HN 0.797 nan 8.150 nan 0.000 0.443 655 T N -2.088 112.554 114.554 0.147 0.000 2.821 655 T HA -0.128 3.304 4.350 -1.530 0.000 0.267 655 T C 1.754 176.595 174.700 0.234 0.000 1.046 655 T CA 1.422 63.630 62.100 0.180 0.000 1.139 655 T CB -0.326 68.610 68.868 0.114 0.000 0.871 655 T HN 0.626 nan 8.240 nan 0.000 0.454 656 E N 1.671 121.980 120.200 0.182 0.000 2.077 656 E HA -0.187 3.245 4.350 -1.530 0.000 0.193 656 E C 2.410 179.107 176.600 0.162 0.000 0.989 656 E CA 1.538 58.034 56.400 0.161 0.000 0.800 656 E CB -0.230 29.544 29.700 0.123 0.000 0.746 656 E HN 0.724 nan 8.360 nan 0.000 0.452 657 S N -0.091 115.713 115.700 0.173 0.000 2.402 657 S HA -0.165 3.387 4.470 -1.530 0.000 0.229 657 S C 1.913 176.633 174.600 0.200 0.000 1.021 657 S CA 0.789 59.086 58.200 0.162 0.000 0.974 657 S CB -0.656 62.640 63.200 0.161 0.000 0.800 657 S HN 0.420 nan 8.310 nan 0.000 0.484 658 F N 2.187 122.211 119.950 0.124 0.000 2.234 658 F HA 0.079 3.688 4.527 -1.530 0.000 0.299 658 F C 1.957 177.855 175.800 0.163 0.000 1.087 658 F CA 0.870 58.964 58.000 0.157 0.000 1.340 658 F CB -0.211 38.865 39.000 0.126 0.000 1.031 658 F HN 0.134 nan 8.300 nan 0.000 0.500 659 I N 0.686 121.349 120.570 0.155 0.000 2.179 659 I HA -0.289 2.963 4.170 -1.530 0.000 0.242 659 I C 2.424 178.522 176.117 -0.033 0.000 1.088 659 I CA 1.439 62.774 61.300 0.059 0.000 1.357 659 I CB -1.292 36.790 38.000 0.137 0.000 1.051 659 I HN 0.195 nan 8.210 nan 0.000 0.409 660 K N 0.177 120.587 120.400 0.018 0.000 2.044 660 K HA -0.301 3.100 4.320 -1.530 0.000 0.210 660 K C 2.361 178.955 176.600 -0.011 0.000 1.049 660 K CA 1.994 58.290 56.287 0.015 0.000 0.927 660 K CB -0.279 32.251 32.500 0.050 0.000 0.713 660 K HN 0.278 nan 8.250 nan 0.000 0.443 661 H N 0.333 119.312 119.070 -0.152 0.000 2.321 661 H HA -0.072 3.566 4.556 -1.530 0.000 0.300 661 H C 2.013 177.186 175.328 -0.259 0.000 1.087 661 H CA 2.358 58.286 56.048 -0.200 0.000 1.319 661 H CB -0.175 29.431 29.762 -0.261 0.000 1.379 661 H HN 0.167 nan 8.280 nan 0.000 0.501 662 M N 0.165 119.435 119.600 -0.550 0.000 2.073 662 M HA -0.228 3.333 4.480 -1.530 0.000 0.258 662 M C 2.189 178.445 176.300 -0.074 0.000 1.070 662 M CA 2.341 57.421 55.300 -0.367 0.000 1.103 662 M CB -0.215 32.237 32.600 -0.247 0.000 1.321 662 M HN 0.474 nan 8.290 nan 0.000 0.405 663 E N -0.181 119.978 120.200 -0.070 0.000 2.118 663 E HA -0.191 3.241 4.350 -1.530 0.000 0.195 663 E C 1.702 178.301 176.600 -0.002 0.000 0.992 663 E CA 1.086 57.483 56.400 -0.005 0.000 0.804 663 E CB -0.284 29.403 29.700 -0.021 0.000 0.741 663 E HN 0.528 nan 8.360 nan 0.000 0.458 664 N N 0.997 119.664 118.700 -0.057 0.000 2.084 664 N HA -0.149 3.673 4.740 -1.530 0.000 0.190 664 N C 1.676 177.137 175.510 -0.082 0.000 1.030 664 N CA 0.942 53.967 53.050 -0.043 0.000 0.849 664 N CB -0.160 38.323 38.487 -0.006 0.000 1.012 664 N HN 0.196 nan 8.380 nan 0.000 0.423 665 E N 0.315 120.385 120.200 -0.216 0.000 2.110 665 E HA -0.148 3.284 4.350 -1.530 0.000 0.193 665 E C 1.933 178.390 176.600 -0.238 0.000 0.988 665 E CA 0.750 56.978 56.400 -0.287 0.000 0.804 665 E CB -0.452 28.943 29.700 -0.509 0.000 0.745 665 E HN 0.487 nan 8.360 nan 0.000 0.458 666 Y N 1.628 121.843 120.300 -0.142 0.000 2.145 666 Y HA -0.204 3.428 4.550 -1.530 0.000 0.286 666 Y C 2.626 178.493 175.900 -0.056 0.000 1.145 666 Y CA 2.124 60.177 58.100 -0.078 0.000 1.148 666 Y CB -0.175 38.250 38.460 -0.058 0.000 0.981 666 Y HN 0.105 nan 8.280 nan 0.000 0.507 667 R N -1.855 118.693 120.500 0.079 0.000 2.193 667 R HA -0.013 3.408 4.340 -1.530 0.000 0.213 667 R C 1.709 178.008 176.300 -0.002 0.000 1.055 667 R CA 1.457 57.580 56.100 0.038 0.000 0.995 667 R CB -1.031 29.289 30.300 0.034 0.000 0.893 667 R HN 0.276 nan 8.270 nan 0.000 0.459 668 C N -0.239 119.044 119.300 -0.029 0.000 2.611 668 C HA 0.310 3.852 4.460 -1.530 0.000 0.282 668 C C 2.264 177.221 174.990 -0.055 0.000 1.321 668 C CA -0.095 58.906 59.018 -0.028 0.000 1.747 668 C CB -0.285 27.452 27.740 -0.006 0.000 2.124 668 C HN 0.539 nan 8.230 nan 0.000 0.531 669 R N -0.359 120.076 120.500 -0.107 0.000 2.453 669 R HA 0.269 3.690 4.340 -1.530 0.000 0.233 669 R C 1.292 177.495 176.300 -0.161 0.000 0.895 669 R CA 0.981 57.001 56.100 -0.132 0.000 1.028 669 R CB 0.521 30.712 30.300 -0.182 0.000 1.255 669 R HN 0.408 nan 8.270 nan 0.000 0.571 670 G N -0.199 108.493 108.800 -0.181 0.000 2.141 670 G HA2 -0.108 2.934 3.960 -1.530 0.000 0.231 670 G HA3 -0.108 2.934 3.960 -1.530 0.000 0.231 670 G C 0.154 174.826 174.900 -0.380 0.000 0.984 670 G CA -0.071 44.918 45.100 -0.185 0.000 0.660 670 G HN 0.827 nan 8.290 nan 0.000 0.525 671 G N -2.267 106.105 108.800 -0.714 0.000 2.356 671 G HA2 0.530 3.572 3.960 -1.530 0.000 0.300 671 G HA3 0.530 3.572 3.960 -1.530 0.000 0.300 671 G C -0.836 173.596 174.900 -0.780 0.000 1.331 671 G CA 0.499 44.850 45.100 -1.248 0.000 0.905 671 G HN 1.940 nan 8.290 nan 0.000 0.587 672 C N 2.080 121.056 119.300 -0.541 0.000 2.968 672 C HA 0.662 4.204 4.460 -1.530 0.000 0.389 672 C C -2.560 172.307 174.990 -0.204 0.000 1.068 672 C CA -1.061 57.783 59.018 -0.291 0.000 1.272 672 C CB 0.906 28.480 27.740 -0.276 0.000 1.711 672 C HN 0.736 nan 8.230 nan 0.000 0.501 673 P HA 0.398 nan 4.420 nan 0.000 0.267 673 P C -0.627 176.550 177.300 -0.204 0.000 1.205 673 P CA 0.639 63.312 63.100 -0.712 0.000 0.765 673 P CB 1.042 32.208 31.700 -0.891 0.000 0.828 674 A N 2.422 125.196 122.820 -0.077 0.000 2.488 674 A HA 0.397 3.799 4.320 -1.530 0.000 0.295 674 A C -1.146 176.502 177.584 0.107 0.000 1.045 674 A CA -0.535 51.569 52.037 0.112 0.000 0.703 674 A CB 1.198 20.388 19.000 0.316 0.000 1.271 674 A HN 0.453 nan 8.150 nan 0.000 0.400 675 D N 2.225 122.682 120.400 0.095 0.000 2.473 675 D HA 0.142 3.864 4.640 -1.530 0.000 0.226 675 D C 0.776 177.229 176.300 0.254 0.000 1.089 675 D CA -0.521 53.569 54.000 0.149 0.000 0.883 675 D CB 0.325 41.159 40.800 0.056 0.000 1.029 675 D HN 0.615 nan 8.370 nan 0.000 0.517 676 W N 3.976 125.325 121.300 0.082 0.000 2.321 676 W HA -0.254 3.488 4.660 -1.530 0.000 0.306 676 W C 1.586 178.147 176.519 0.069 0.000 1.217 676 W CA 1.142 58.517 57.345 0.051 0.000 1.257 676 W CB 0.074 29.541 29.460 0.011 0.000 1.145 676 W HN 0.287 nan 8.180 nan 0.000 0.509 677 V N -0.245 119.999 119.914 0.550 0.000 2.453 677 V HA -0.317 2.885 4.120 -1.530 0.000 0.252 677 V C 1.457 177.645 176.094 0.157 0.000 1.068 677 V CA 2.139 64.687 62.300 0.413 0.000 1.070 677 V CB -0.919 31.159 31.823 0.426 0.000 0.664 677 V HN 0.322 nan 8.190 nan 0.000 0.461 678 W N -1.672 119.624 121.300 -0.007 0.000 2.762 678 W HA 0.278 4.019 4.660 -1.531 0.000 0.265 678 W C 2.116 178.542 176.519 -0.155 0.000 1.263 678 W CA -0.216 57.094 57.345 -0.058 0.000 1.411 678 W CB -0.168 29.283 29.460 -0.014 0.000 1.065 678 W HN 0.076 nan 8.180 nan 0.000 0.609 679 I N -0.030 120.521 120.570 -0.031 0.000 2.406 679 I HA -0.064 3.187 4.170 -1.530 0.000 0.249 679 I C 0.670 176.598 176.117 -0.316 0.000 1.122 679 I CA 0.751 61.906 61.300 -0.242 0.000 1.431 679 I CB -1.495 36.276 38.000 -0.381 0.000 1.087 679 I HN -0.399 nan 8.210 nan 0.000 0.424 680 V N 4.263 123.896 119.914 -0.469 0.000 2.485 680 V HA 0.056 3.258 4.120 -1.530 0.000 0.287 680 V C -1.863 174.047 176.094 -0.306 0.000 1.022 680 V CA -0.922 61.072 62.300 -0.509 0.000 1.067 680 V CB -0.054 31.180 31.823 -0.982 0.000 0.967 680 V HN 0.122 nan 8.190 nan 0.000 0.479 681 P HA 0.145 nan 4.420 nan 0.000 0.270 681 P C -1.913 175.254 177.300 -0.221 0.000 1.223 681 P CA -1.175 61.800 63.100 -0.208 0.000 0.785 681 P CB 0.061 31.635 31.700 -0.209 0.000 0.923 682 P HA 0.044 nan 4.420 nan 0.000 0.245 682 P C -0.048 177.134 177.300 -0.197 0.000 1.212 682 P CA 0.979 63.960 63.100 -0.199 0.000 0.774 682 P CB 0.051 31.633 31.700 -0.196 0.000 0.999 683 M N -4.230 115.211 119.600 -0.264 0.000 2.550 683 M HA 0.545 4.107 4.480 -1.530 0.000 0.292 683 M C -0.308 175.863 176.300 -0.215 0.000 1.221 683 M CA -0.602 54.556 55.300 -0.237 0.000 0.873 683 M CB 2.059 34.499 32.600 -0.268 0.000 1.727 683 M HN -0.346 nan 8.290 nan 0.000 0.459 684 S N 0.679 116.311 115.700 -0.113 0.000 3.581 684 S HA -0.188 3.364 4.470 -1.530 0.000 0.354 684 S C 1.151 175.712 174.600 -0.066 0.000 1.059 684 S CA 0.808 58.980 58.200 -0.047 0.000 1.060 684 S CB -2.146 61.097 63.200 0.072 0.000 0.908 684 S HN 1.262 nan 8.310 nan 0.000 0.475 685 G N 2.460 111.199 108.800 -0.102 0.000 2.766 685 G HA2 -0.403 2.639 3.960 -1.530 0.000 0.222 685 G HA3 -0.403 2.639 3.960 -1.530 0.000 0.222 685 G C 1.482 176.277 174.900 -0.175 0.000 1.225 685 G CA 1.877 46.935 45.100 -0.069 0.000 0.784 685 G HN 1.411 nan 8.290 nan 0.000 0.631 686 S N 0.651 115.958 115.700 -0.655 0.000 2.555 686 S HA 0.056 3.608 4.470 -1.530 0.000 0.230 686 S C 2.103 176.656 174.600 -0.078 0.000 0.978 686 S CA 1.070 58.728 58.200 -0.902 0.000 0.934 686 S CB -0.367 62.079 63.200 -1.257 0.000 0.766 686 S HN 0.846 nan 8.310 nan 0.000 0.533 687 I N 0.512 121.082 120.570 0.001 0.000 3.875 687 I HA 0.269 3.521 4.170 -1.530 0.000 0.329 687 I C 0.430 176.681 176.117 0.224 0.000 1.295 687 I CA -0.339 61.041 61.300 0.133 0.000 1.129 687 I CB -0.398 37.678 38.000 0.125 0.000 1.008 687 I HN 0.191 nan 8.210 nan 0.000 0.413 688 T N -1.616 113.060 114.554 0.204 0.000 2.929 688 T HA 0.470 3.902 4.350 -1.530 0.000 0.284 688 T C -1.671 173.206 174.700 0.296 0.000 1.014 688 T CA -1.890 60.346 62.100 0.226 0.000 1.051 688 T CB 1.643 70.590 68.868 0.132 0.000 1.028 688 T HN -0.091 nan 8.240 nan 0.000 0.485 689 P HA -0.015 nan 4.420 nan 0.000 0.225 689 P C 1.787 179.292 177.300 0.342 0.000 1.156 689 P CA 0.607 63.898 63.100 0.318 0.000 0.787 689 P CB -0.336 31.494 31.700 0.217 0.000 0.802 690 V N -3.779 116.281 119.914 0.243 0.000 2.594 690 V HA -0.195 3.007 4.120 -1.530 0.000 0.253 690 V C 2.310 178.477 176.094 0.120 0.000 1.069 690 V CA 1.120 63.522 62.300 0.171 0.000 1.082 690 V CB -2.253 29.594 31.823 0.040 0.000 0.680 690 V HN -0.124 nan 8.190 nan 0.000 0.469 691 F N 1.758 121.693 119.950 -0.024 0.000 2.154 691 F HA -0.186 3.423 4.527 -1.531 0.000 0.301 691 F C 2.430 178.358 175.800 0.213 0.000 1.087 691 F CA 2.303 60.279 58.000 -0.041 0.000 1.274 691 F CB -0.225 38.644 39.000 -0.219 0.000 1.009 691 F HN 0.288 nan 8.300 nan 0.000 0.485 692 H N -1.214 118.163 119.070 0.511 0.000 2.526 692 H HA 0.125 3.763 4.556 -1.530 0.000 0.274 692 H C 0.193 175.768 175.328 0.411 0.000 0.999 692 H CA 0.090 56.410 56.048 0.454 0.000 1.157 692 H CB -0.056 29.956 29.762 0.417 0.000 1.407 692 H HN 0.224 nan 8.280 nan 0.000 0.568 693 Q N 2.066 122.145 119.800 0.466 0.000 2.340 693 Q HA 0.143 3.565 4.340 -1.530 0.000 0.259 693 Q C -0.575 175.652 176.000 0.379 0.000 0.964 693 Q CA -0.383 55.640 55.803 0.367 0.000 0.900 693 Q CB 0.631 29.562 28.738 0.323 0.000 1.228 693 Q HN 0.244 nan 8.270 nan 0.000 0.449 694 E N 3.673 124.040 120.200 0.278 0.000 2.384 694 E HA 0.176 3.607 4.350 -1.530 0.000 0.266 694 E C -0.470 176.254 176.600 0.206 0.000 1.012 694 E CA 0.426 56.949 56.400 0.204 0.000 0.901 694 E CB 0.721 30.517 29.700 0.161 0.000 0.967 694 E HN 0.594 nan 8.360 nan 0.000 0.435 695 M N 2.585 122.318 119.600 0.221 0.000 2.591 695 M HA 0.418 3.980 4.480 -1.530 0.000 0.306 695 M C -0.944 175.471 176.300 0.191 0.000 1.190 695 M CA -0.738 54.708 55.300 0.244 0.000 0.889 695 M CB 1.736 34.529 32.600 0.322 0.000 1.728 695 M HN 0.245 nan 8.290 nan 0.000 0.458 696 L N 1.735 123.086 121.223 0.213 0.000 2.313 696 L HA 0.506 3.928 4.340 -1.530 0.000 0.283 696 L C -0.528 176.437 176.870 0.159 0.000 1.013 696 L CA -0.379 54.593 54.840 0.220 0.000 0.816 696 L CB 1.602 43.852 42.059 0.318 0.000 1.236 696 L HN 0.701 nan 8.230 nan 0.000 0.419 697 N N 3.029 121.820 118.700 0.152 0.000 2.372 697 N HA 0.563 4.385 4.740 -1.530 0.000 0.291 697 N C -1.761 173.839 175.510 0.150 0.000 1.024 697 N CA -0.356 52.717 53.050 0.037 0.000 0.873 697 N CB 1.527 40.049 38.487 0.058 0.000 1.206 697 N HN 0.492 nan 8.380 nan 0.000 0.486 698 Y N -0.085 120.239 120.300 0.040 0.000 2.677 698 Y HA 0.446 4.078 4.550 -1.530 0.000 0.334 698 Y C -1.391 174.516 175.900 0.011 0.000 1.196 698 Y CA -1.330 56.788 58.100 0.030 0.000 1.059 698 Y CB 0.730 39.219 38.460 0.049 0.000 1.315 698 Y HN 0.206 nan 8.280 nan 0.000 0.455 699 R N 2.656 123.267 120.500 0.186 0.000 2.215 699 R HA 0.598 4.020 4.340 -1.530 0.000 0.336 699 R C -1.309 175.057 176.300 0.110 0.000 0.996 699 R CA -0.571 55.578 56.100 0.082 0.000 0.847 699 R CB 1.140 31.471 30.300 0.052 0.000 1.127 699 R HN 0.689 nan 8.270 nan 0.000 0.465 700 L N 1.842 123.104 121.223 0.064 0.000 2.330 700 L HA 0.509 3.931 4.340 -1.530 0.000 0.271 700 L C 0.661 177.538 176.870 0.012 0.000 1.013 700 L CA -0.865 54.011 54.840 0.060 0.000 0.816 700 L CB 2.154 44.248 42.059 0.059 0.000 1.287 700 L HN 0.621 nan 8.230 nan 0.000 0.435 701 T N -1.131 113.438 114.554 0.024 0.000 2.918 701 T HA 0.587 4.019 4.350 -1.530 0.000 0.286 701 T C -2.652 172.083 174.700 0.059 0.000 1.026 701 T CA -2.258 59.847 62.100 0.010 0.000 1.031 701 T CB 1.595 70.468 68.868 0.010 0.000 1.046 701 T HN 0.195 nan 8.240 nan 0.000 0.479 702 P HA 0.290 nan 4.420 nan 0.000 0.268 702 P C -0.548 176.655 177.300 -0.162 0.000 1.208 702 P CA -0.172 62.881 63.100 -0.078 0.000 0.777 702 P CB 0.448 32.087 31.700 -0.101 0.000 0.875 703 S N 0.322 115.876 115.700 -0.244 0.000 2.607 703 S HA 0.672 4.224 4.470 -1.530 0.000 0.273 703 S C -1.285 173.069 174.600 -0.410 0.000 1.148 703 S CA -0.832 57.206 58.200 -0.270 0.000 0.833 703 S CB 0.807 63.931 63.200 -0.127 0.000 1.130 703 S HN 0.132 nan 8.310 nan 0.000 0.470 704 F N 1.274 121.144 119.950 -0.133 0.000 2.420 704 F HA 0.611 4.220 4.527 -1.531 0.000 0.342 704 F C 0.851 176.527 175.800 -0.207 0.000 1.113 704 F CA -0.341 57.570 58.000 -0.148 0.000 1.059 704 F CB 1.394 40.274 39.000 -0.199 0.000 1.128 704 F HN 0.503 nan 8.300 nan 0.000 0.475 705 E N 2.042 122.236 120.200 -0.010 0.000 2.359 705 E HA 0.314 3.746 4.350 -1.530 0.000 0.266 705 E C -1.274 175.237 176.600 -0.148 0.000 0.920 705 E CA -0.897 55.428 56.400 -0.124 0.000 0.788 705 E CB 2.070 31.753 29.700 -0.028 0.000 1.279 705 E HN 0.443 nan 8.360 nan 0.000 0.438 706 Y N 0.634 120.948 120.300 0.023 0.000 2.334 706 Y HA 0.250 3.881 4.550 -1.532 0.000 0.325 706 Y C 0.925 176.814 175.900 -0.018 0.000 1.308 706 Y CA -0.300 57.801 58.100 0.001 0.000 1.389 706 Y CB 0.914 39.361 38.460 -0.021 0.000 1.328 706 Y HN 0.283 nan 8.280 nan 0.000 0.532 707 Q N -0.019 119.858 119.800 0.129 0.000 2.435 707 Q HA 0.526 3.948 4.340 -1.530 0.000 0.282 707 Q C -3.181 172.775 176.000 -0.073 0.000 1.020 707 Q CA -2.397 53.415 55.803 0.016 0.000 0.820 707 Q CB 1.807 30.544 28.738 -0.002 0.000 1.436 707 Q HN 0.284 nan 8.270 nan 0.000 0.395 708 P HA 0.055 nan 4.420 nan 0.000 0.266 708 P C -0.804 176.272 177.300 -0.373 0.000 1.195 708 P CA 0.064 63.038 63.100 -0.211 0.000 0.768 708 P CB 0.320 31.908 31.700 -0.187 0.000 0.838 709 D N 4.014 124.079 120.400 -0.559 0.000 2.583 709 D HA -0.058 3.664 4.640 -1.530 0.000 0.232 709 D C -1.002 174.650 176.300 -1.080 0.000 1.128 709 D CA -0.758 52.603 54.000 -1.065 0.000 0.859 709 D CB 0.221 39.969 40.800 -1.754 0.000 1.169 709 D HN 0.283 nan 8.370 nan 0.000 0.481 710 P HA -0.157 nan 4.420 nan 0.000 0.218 710 P C 1.357 178.137 177.300 -0.868 0.000 1.148 710 P CA 1.293 63.823 63.100 -0.950 0.000 0.822 710 P CB -0.123 30.723 31.700 -1.423 0.000 0.784 711 W N 0.707 121.522 121.300 -0.809 0.000 2.467 711 W HA 0.097 3.836 4.660 -1.535 0.000 0.275 711 W C 1.313 177.796 176.519 -0.060 0.000 1.239 711 W CA 0.339 57.449 57.345 -0.392 0.000 1.266 711 W CB -2.193 27.204 29.460 -0.105 0.000 1.112 711 W HN -0.177 nan 8.180 nan 0.000 0.576 712 N N 0.457 119.022 118.700 -0.225 0.000 2.571 712 N HA -0.033 3.789 4.740 -1.530 0.000 0.189 712 N C 0.815 176.291 175.510 -0.058 0.000 1.154 712 N CA 1.584 54.591 53.050 -0.073 0.000 0.907 712 N CB -0.039 38.342 38.487 -0.176 0.000 0.977 712 N HN 0.318 nan 8.380 nan 0.000 0.449 713 T N -1.696 112.802 114.554 -0.094 0.000 3.105 713 T HA -0.015 3.417 4.350 -1.530 0.000 0.257 713 T C 0.134 174.808 174.700 -0.043 0.000 0.949 713 T CA -0.269 61.777 62.100 -0.090 0.000 0.959 713 T CB 0.301 69.071 68.868 -0.163 0.000 1.205 713 T HN 0.230 nan 8.240 nan 0.000 0.496 714 H N 3.104 122.088 119.070 -0.142 0.000 2.764 714 H HA 0.397 4.038 4.556 -1.525 0.000 0.341 714 H C -0.275 174.959 175.328 -0.155 0.000 1.072 714 H CA -0.270 55.678 56.048 -0.167 0.000 1.444 714 H CB 0.551 30.196 29.762 -0.195 0.000 1.458 714 H HN 0.048 nan 8.280 nan 0.000 0.572 715 V N 3.780 123.242 119.914 -0.753 0.000 2.318 715 V HA 0.253 3.455 4.120 -1.530 0.000 0.271 715 V C -0.014 175.673 176.094 -0.677 0.000 1.030 715 V CA -1.165 60.845 62.300 -0.483 0.000 0.844 715 V CB -0.534 31.154 31.823 -0.225 0.000 1.015 715 V HN 0.689 nan 8.190 nan 0.000 0.460 716 W N 0.000 121.137 121.300 -0.272 0.000 2.388 716 W HA 0.000 3.735 4.660 -1.541 0.000 0.303 716 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 716 W CB 0.000 29.523 29.460 0.106 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535