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 3jx0_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.101 176.300 -0.331 0.000 0.893 299 R CA 0.000 55.841 56.100 -0.431 0.000 0.921 299 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 300 F N 4.941 124.944 119.950 0.088 0.000 2.404 300 F HA 0.477 5.006 4.527 0.004 0.000 0.345 300 F C 0.366 176.206 175.800 0.067 0.000 1.110 300 F CA -0.739 57.325 58.000 0.106 0.000 1.130 300 F CB 1.128 40.163 39.000 0.058 0.000 1.129 300 F HN 0.103 nan 8.300 nan 0.000 0.500 301 L N 4.523 125.878 121.223 0.219 0.000 2.322 301 L HA 0.477 4.819 4.340 0.004 0.000 0.281 301 L C -0.331 176.614 176.870 0.124 0.000 1.014 301 L CA -1.058 53.822 54.840 0.067 0.000 0.815 301 L CB 1.625 43.592 42.059 -0.154 0.000 1.247 301 L HN 0.514 nan 8.230 nan 0.000 0.421 302 K N 3.116 123.568 120.400 0.086 0.000 2.130 302 K HA 0.612 4.935 4.320 0.004 0.000 0.268 302 K C -0.660 175.973 176.600 0.055 0.000 0.983 302 K CA -0.586 55.740 56.287 0.065 0.000 0.893 302 K CB 2.647 35.163 32.500 0.026 0.000 1.066 302 K HN 0.421 nan 8.250 nan 0.000 0.450 303 V N -1.098 118.830 119.914 0.024 0.000 2.680 303 V HA 0.606 4.728 4.120 0.004 0.000 0.309 303 V C -0.546 175.506 176.094 -0.071 0.000 1.052 303 V CA -1.017 61.290 62.300 0.012 0.000 0.908 303 V CB 1.828 33.674 31.823 0.039 0.000 1.001 303 V HN 0.773 nan 8.190 nan 0.000 0.431 304 K N 3.153 123.519 120.400 -0.056 0.000 2.316 304 K HA 0.458 4.781 4.320 0.004 0.000 0.251 304 K C -0.862 175.654 176.600 -0.140 0.000 0.934 304 K CA -0.668 55.488 56.287 -0.217 0.000 0.802 304 K CB 1.868 34.086 32.500 -0.470 0.000 1.171 304 K HN 0.912 nan 8.250 nan 0.000 0.426 305 N N 3.838 122.447 118.700 -0.152 0.000 2.422 305 N HA 0.105 4.848 4.740 0.004 0.000 0.266 305 N C -0.446 175.028 175.510 -0.059 0.000 1.007 305 N CA -0.283 52.777 53.050 0.016 0.000 0.941 305 N CB 0.545 39.053 38.487 0.034 0.000 1.115 305 N HN 0.681 nan 8.380 nan 0.000 0.492 306 W N 1.986 123.372 121.300 0.142 0.000 3.256 306 W HA 0.183 4.845 4.660 0.003 0.000 0.269 306 W C 1.932 178.519 176.519 0.114 0.000 1.310 306 W CA -0.270 57.154 57.345 0.132 0.000 1.673 306 W CB 0.410 29.969 29.460 0.165 0.000 1.115 306 W HN 0.681 nan 8.180 nan 0.000 0.686 307 E N -0.328 120.011 120.200 0.231 0.000 2.201 307 E HA -0.090 4.262 4.350 0.004 0.000 0.193 307 E C 1.959 178.573 176.600 0.024 0.000 0.957 307 E CA 1.613 58.051 56.400 0.063 0.000 0.858 307 E CB 0.170 29.809 29.700 -0.101 0.000 0.816 307 E HN 0.136 nan 8.360 nan 0.000 0.475 308 T N -2.737 111.826 114.554 0.014 0.000 3.010 308 T HA 0.129 4.481 4.350 0.004 0.000 0.257 308 T C 0.274 174.942 174.700 -0.054 0.000 1.020 308 T CA 0.331 62.419 62.100 -0.019 0.000 0.938 308 T CB 0.293 69.150 68.868 -0.017 0.000 1.049 308 T HN 0.031 nan 8.240 nan 0.000 0.522 309 D N 0.337 120.680 120.400 -0.095 0.000 3.077 309 D HA -0.124 4.518 4.640 0.004 0.000 0.217 309 D C -0.129 176.074 176.300 -0.163 0.000 1.162 309 D CA 0.520 54.418 54.000 -0.170 0.000 0.943 309 D CB -2.025 38.695 40.800 -0.133 0.000 1.122 309 D HN 0.453 nan 8.370 nan 0.000 0.413 310 V N 1.126 120.964 119.914 -0.127 0.000 2.485 310 V HA 0.121 4.244 4.120 0.004 0.000 0.287 310 V C 0.910 176.906 176.094 -0.162 0.000 1.022 310 V CA -0.014 62.212 62.300 -0.124 0.000 1.067 310 V CB 1.485 33.249 31.823 -0.098 0.000 0.967 310 V HN -0.052 nan 8.190 nan 0.000 0.479 311 V N 7.413 127.233 119.914 -0.156 0.000 2.417 311 V HA 0.515 4.638 4.120 0.004 0.000 0.291 311 V C -0.053 175.949 176.094 -0.153 0.000 1.024 311 V CA -0.452 61.752 62.300 -0.161 0.000 0.861 311 V CB 1.581 33.320 31.823 -0.141 0.000 0.985 311 V HN 0.632 nan 8.190 nan 0.000 0.436 312 L N 3.476 124.582 121.223 -0.194 0.000 2.319 312 L HA 0.723 5.066 4.340 0.004 0.000 0.267 312 L C -0.063 176.793 176.870 -0.023 0.000 1.011 312 L CA -0.462 54.243 54.840 -0.226 0.000 0.818 312 L CB 2.530 44.160 42.059 -0.715 0.000 1.316 312 L HN 0.520 nan 8.230 nan 0.000 0.432 313 T N -0.079 114.576 114.554 0.169 0.000 2.786 313 T HA 0.233 4.586 4.350 0.004 0.000 0.283 313 T C -0.990 173.953 174.700 0.405 0.000 0.992 313 T CA -0.478 61.767 62.100 0.243 0.000 0.954 313 T CB 1.411 70.335 68.868 0.095 0.000 0.934 313 T HN 0.438 nan 8.240 nan 0.000 0.440 314 D N 2.290 122.920 120.400 0.384 0.000 2.303 314 D HA 0.259 4.901 4.640 0.004 0.000 0.236 314 D C 0.771 177.267 176.300 0.327 0.000 1.068 314 D CA -0.379 53.788 54.000 0.278 0.000 0.830 314 D CB 1.657 42.630 40.800 0.287 0.000 1.109 314 D HN 0.623 nan 8.370 nan 0.000 0.496 315 T N 0.992 115.638 114.554 0.154 0.000 2.971 315 T HA 0.068 4.421 4.350 0.004 0.000 0.252 315 T C 2.016 176.573 174.700 -0.239 0.000 1.022 315 T CA -0.286 61.821 62.100 0.011 0.000 0.980 315 T CB 0.145 69.068 68.868 0.092 0.000 1.044 315 T HN 0.331 nan 8.240 nan 0.000 0.501 316 L N 2.370 123.508 121.223 -0.142 0.000 2.131 316 L HA -0.136 4.206 4.340 0.004 0.000 0.210 316 L C 3.026 179.696 176.870 -0.333 0.000 1.092 316 L CA 1.985 56.733 54.840 -0.154 0.000 0.759 316 L CB -0.548 41.504 42.059 -0.012 0.000 0.903 316 L HN 0.587 nan 8.230 nan 0.000 0.435 317 H N -0.531 118.176 119.070 -0.605 0.000 2.518 317 H HA -0.185 4.374 4.556 0.004 0.000 0.292 317 H C 1.933 176.973 175.328 -0.481 0.000 1.068 317 H CA 0.956 56.347 56.048 -1.095 0.000 1.275 317 H CB -0.718 28.394 29.762 -1.083 0.000 1.375 317 H HN 0.400 nan 8.280 nan 0.000 0.563 318 L N 0.401 121.072 121.223 -0.919 0.000 2.362 318 L HA -0.068 4.275 4.340 0.004 0.000 0.219 318 L C 1.934 178.640 176.870 -0.274 0.000 1.134 318 L CA 0.753 55.271 54.840 -0.538 0.000 0.807 318 L CB -0.147 41.604 42.059 -0.513 0.000 0.927 318 L HN 0.082 nan 8.230 nan 0.000 0.447 319 K N -0.377 119.887 120.400 -0.226 0.000 2.404 319 K HA 0.119 4.442 4.320 0.004 0.000 0.194 319 K C 0.865 177.437 176.600 -0.047 0.000 1.023 319 K CA 0.086 56.309 56.287 -0.107 0.000 1.094 319 K CB 0.264 32.721 32.500 -0.070 0.000 0.841 319 K HN 0.077 nan 8.250 nan 0.000 0.523 320 S N 1.119 116.784 115.700 -0.059 0.000 2.531 320 S HA 0.088 4.560 4.470 0.004 0.000 0.279 320 S C 0.851 175.460 174.600 0.015 0.000 1.305 320 S CA -0.067 58.151 58.200 0.030 0.000 1.058 320 S CB 0.616 63.852 63.200 0.061 0.000 0.899 320 S HN 0.301 nan 8.310 nan 0.000 0.493 321 T N 5.370 119.945 114.554 0.034 0.000 3.087 321 T HA 0.258 4.610 4.350 0.004 0.000 0.237 321 T C 0.803 175.522 174.700 0.032 0.000 0.990 321 T CA -0.184 61.930 62.100 0.024 0.000 1.160 321 T CB -0.317 68.564 68.868 0.021 0.000 0.923 321 T HN 0.525 nan 8.240 nan 0.000 0.442 322 L N 1.764 123.011 121.223 0.040 0.000 2.479 322 L HA 0.227 4.569 4.340 0.004 0.000 0.270 322 L C 0.491 177.388 176.870 0.046 0.000 1.236 322 L CA 0.068 54.930 54.840 0.038 0.000 0.823 322 L CB 0.159 42.238 42.059 0.034 0.000 1.098 322 L HN 0.254 nan 8.230 nan 0.000 0.500 323 E N -0.629 119.595 120.200 0.041 0.000 2.214 323 E HA 0.160 4.513 4.350 0.004 0.000 0.274 323 E C 0.418 177.048 176.600 0.049 0.000 0.977 323 E CA -0.115 56.312 56.400 0.044 0.000 0.827 323 E CB 1.733 31.454 29.700 0.035 0.000 1.130 323 E HN 0.710 nan 8.360 nan 0.000 0.394 324 T N -1.030 113.557 114.554 0.054 0.000 3.014 324 T HA 0.141 4.494 4.350 0.004 0.000 0.263 324 T C 1.399 176.129 174.700 0.050 0.000 1.078 324 T CA 0.648 62.783 62.100 0.058 0.000 1.135 324 T CB 0.091 68.999 68.868 0.068 0.000 0.895 324 T HN 0.786 nan 8.240 nan 0.000 0.480 325 G N 0.269 109.096 108.800 0.045 0.000 2.254 325 G HA2 -0.231 3.732 3.960 0.004 0.000 0.225 325 G HA3 -0.231 3.732 3.960 0.004 0.000 0.225 325 G C 0.324 175.249 174.900 0.042 0.000 1.003 325 G CA -0.207 44.919 45.100 0.042 0.000 0.622 325 G HN 0.753 nan 8.290 nan 0.000 0.507 326 C N 1.774 121.099 119.300 0.042 0.000 2.520 326 C HA 0.843 5.306 4.460 0.004 0.000 0.376 326 C C 1.079 176.090 174.990 0.035 0.000 1.268 326 C CA 0.614 59.655 59.018 0.037 0.000 2.414 326 C CB 0.894 28.654 27.740 0.034 0.000 2.521 326 C HN 0.990 nan 8.230 nan 0.000 0.618 327 T N -1.392 113.183 114.554 0.034 0.000 2.864 327 T HA 0.385 4.738 4.350 0.004 0.000 0.289 327 T C 0.434 175.128 174.700 -0.011 0.000 1.082 327 T CA -0.518 61.602 62.100 0.032 0.000 1.009 327 T CB 1.048 69.962 68.868 0.076 0.000 1.234 327 T HN 0.569 nan 8.240 nan 0.000 0.526 328 E N -0.141 120.018 120.200 -0.070 0.000 2.267 328 E HA -0.125 4.228 4.350 0.004 0.000 0.197 328 E C 1.405 177.819 176.600 -0.310 0.000 0.998 328 E CA 1.490 57.760 56.400 -0.217 0.000 0.830 328 E CB -0.221 29.281 29.700 -0.329 0.000 0.751 328 E HN 0.607 nan 8.360 nan 0.000 0.491 329 H N -1.436 117.637 119.070 0.004 0.000 2.740 329 H HA 0.416 4.974 4.556 0.004 0.000 0.265 329 H C 0.036 175.366 175.328 0.003 0.000 0.978 329 H CA 0.080 56.130 56.048 0.003 0.000 1.198 329 H CB 1.071 30.835 29.762 0.004 0.000 1.467 329 H HN 0.088 nan 8.280 nan 0.000 0.511 330 I N 0.554 121.179 120.570 0.092 0.000 2.680 330 I HA 0.163 4.335 4.170 0.004 0.000 0.291 330 I C -1.248 174.891 176.117 0.036 0.000 1.244 330 I CA -0.644 60.692 61.300 0.059 0.000 1.042 330 I CB 2.038 40.076 38.000 0.063 0.000 1.277 330 I HN 0.015 nan 8.210 nan 0.000 0.423 331 C N 7.902 127.217 119.300 0.025 0.000 2.273 331 C HA 0.543 5.005 4.460 0.004 0.000 0.328 331 C C 0.809 175.817 174.990 0.030 0.000 1.275 331 C CA -0.554 58.477 59.018 0.021 0.000 1.704 331 C CB 0.475 28.219 27.740 0.006 0.000 2.326 331 C HN 0.812 nan 8.230 nan 0.000 0.517 332 M N 4.981 124.604 119.600 0.039 0.000 2.655 332 M HA 0.190 4.673 4.480 0.004 0.000 0.311 332 M C 1.779 178.116 176.300 0.062 0.000 1.229 332 M CA 0.114 55.443 55.300 0.047 0.000 0.972 332 M CB -0.245 32.383 32.600 0.047 0.000 1.366 332 M HN 1.005 nan 8.290 nan 0.000 0.500 333 G N 1.445 110.281 108.800 0.060 0.000 2.485 333 G HA2 -0.214 3.748 3.960 0.004 0.000 0.221 333 G HA3 -0.214 3.748 3.960 0.004 0.000 0.221 333 G C 1.433 176.408 174.900 0.124 0.000 1.115 333 G CA 1.470 46.621 45.100 0.084 0.000 0.751 333 G HN 0.592 nan 8.290 nan 0.000 0.567 334 S N -0.377 115.387 115.700 0.106 0.000 2.557 334 S HA 0.375 4.848 4.470 0.004 0.000 0.223 334 S C 0.588 175.264 174.600 0.127 0.000 0.969 334 S CA -0.657 57.622 58.200 0.131 0.000 0.927 334 S CB 0.153 63.410 63.200 0.094 0.000 0.806 334 S HN 0.016 nan 8.310 nan 0.000 0.489 335 I N 2.726 123.361 120.570 0.108 0.000 2.471 335 I HA 0.200 4.372 4.170 0.004 0.000 0.286 335 I C 1.678 177.871 176.117 0.126 0.000 1.079 335 I CA -0.097 61.260 61.300 0.095 0.000 1.398 335 I CB 0.149 38.188 38.000 0.065 0.000 1.403 335 I HN 0.283 nan 8.210 nan 0.000 0.530 336 M N 4.863 124.537 119.600 0.124 0.000 2.086 336 M HA -0.119 4.363 4.480 0.004 0.000 0.261 336 M C 0.547 176.863 176.300 0.027 0.000 1.067 336 M CA 1.799 57.187 55.300 0.146 0.000 1.116 336 M CB -0.095 32.576 32.600 0.118 0.000 1.348 336 M HN 0.354 nan 8.290 nan 0.000 0.407 337 L N 1.928 123.145 121.223 -0.010 0.000 2.457 337 L HA 0.407 4.750 4.340 0.004 0.000 0.252 337 L C -2.139 174.741 176.870 0.017 0.000 1.132 337 L CA -1.734 53.090 54.840 -0.026 0.000 0.938 337 L CB 0.323 42.327 42.059 -0.092 0.000 1.246 337 L HN -0.045 nan 8.230 nan 0.000 0.476 349 R N 2.795 123.297 120.500 0.003 0.000 2.598 349 R HA 0.736 5.079 4.340 0.004 0.000 0.279 349 R C -0.001 176.312 176.300 0.021 0.000 0.984 349 R CA -0.436 55.671 56.100 0.011 0.000 0.999 349 R CB 1.998 32.305 30.300 0.011 0.000 1.114 349 R HN 0.704 nan 8.270 nan 0.000 0.493 350 T N 1.976 116.546 114.554 0.027 0.000 2.913 350 T HA 0.091 4.444 4.350 0.004 0.000 0.297 350 T C 1.141 175.869 174.700 0.047 0.000 1.029 350 T CA -0.521 61.599 62.100 0.032 0.000 1.104 350 T CB 1.072 69.957 68.868 0.029 0.000 0.964 350 T HN 0.429 nan 8.240 nan 0.000 0.532 351 K N 1.165 121.593 120.400 0.047 0.000 2.097 351 K HA -0.173 4.149 4.320 0.004 0.000 0.206 351 K C 1.919 178.563 176.600 0.073 0.000 1.049 351 K CA 1.501 57.825 56.287 0.063 0.000 0.933 351 K CB -0.199 32.327 32.500 0.044 0.000 0.717 351 K HN 0.715 nan 8.250 nan 0.000 0.442 352 D N 1.873 122.306 120.400 0.054 0.000 2.205 352 D HA -0.269 4.373 4.640 0.004 0.000 0.190 352 D C 2.015 178.361 176.300 0.076 0.000 1.002 352 D CA 2.300 56.334 54.000 0.056 0.000 0.848 352 D CB -0.079 40.744 40.800 0.039 0.000 0.975 352 D HN 0.386 nan 8.370 nan 0.000 0.449 353 Q N -0.663 119.175 119.800 0.065 0.000 2.378 353 Q HA -0.058 4.284 4.340 0.004 0.000 0.205 353 Q C 2.260 178.307 176.000 0.078 0.000 0.954 353 Q CA 0.445 56.286 55.803 0.062 0.000 0.901 353 Q CB -0.219 28.546 28.738 0.044 0.000 0.981 353 Q HN 0.406 nan 8.270 nan 0.000 0.483 354 L N 0.328 121.612 121.223 0.102 0.000 2.044 354 L HA 0.004 4.346 4.340 0.004 0.000 0.205 354 L C 2.113 179.066 176.870 0.139 0.000 1.075 354 L CA 1.426 56.342 54.840 0.126 0.000 0.747 354 L CB -0.708 41.440 42.059 0.148 0.000 0.903 354 L HN 0.173 nan 8.230 nan 0.000 0.435 355 F N 1.056 121.020 119.950 0.023 0.000 2.134 355 F HA -0.083 4.447 4.527 0.004 0.000 0.299 355 F C -0.548 175.253 175.800 0.002 0.000 1.097 355 F CA 1.325 59.316 58.000 -0.015 0.000 1.264 355 F CB -1.590 37.390 39.000 -0.034 0.000 1.001 355 F HN 0.147 nan 8.300 nan 0.000 0.479 356 P HA -0.212 nan 4.420 nan 0.000 0.215 356 P C 2.046 179.279 177.300 -0.111 0.000 1.157 356 P CA 1.932 64.980 63.100 -0.087 0.000 0.874 356 P CB -0.149 31.564 31.700 0.022 0.000 0.790 357 L N -1.374 119.827 121.223 -0.038 0.000 2.046 357 L HA -0.165 4.177 4.340 0.004 0.000 0.208 357 L C 2.522 179.409 176.870 0.028 0.000 1.077 357 L CA 1.571 56.420 54.840 0.014 0.000 0.747 357 L CB -1.301 40.785 42.059 0.046 0.000 0.896 357 L HN -0.059 nan 8.230 nan 0.000 0.432 358 A N 0.390 123.177 122.820 -0.055 0.000 1.865 358 A HA -0.286 4.037 4.320 0.004 0.000 0.217 358 A C 2.398 179.880 177.584 -0.169 0.000 1.191 358 A CA 2.194 54.170 52.037 -0.102 0.000 0.623 358 A CB -0.560 18.173 19.000 -0.446 0.000 0.826 358 A HN 0.329 nan 8.150 nan 0.000 0.444 359 K N -0.243 119.860 120.400 -0.495 0.000 2.044 359 K HA -0.235 4.088 4.320 0.004 0.000 0.210 359 K C 1.997 178.539 176.600 -0.097 0.000 1.049 359 K CA 1.928 57.969 56.287 -0.410 0.000 0.927 359 K CB -0.234 31.910 32.500 -0.593 0.000 0.713 359 K HN 0.652 nan 8.250 nan 0.000 0.443 360 E N -0.295 119.883 120.200 -0.037 0.000 2.038 360 E HA -0.230 4.123 4.350 0.004 0.000 0.195 360 E C 1.924 178.590 176.600 0.110 0.000 1.000 360 E CA 1.576 58.007 56.400 0.052 0.000 0.803 360 E CB -0.319 29.420 29.700 0.064 0.000 0.750 360 E HN 0.334 nan 8.360 nan 0.000 0.448 361 F N 1.745 121.712 119.950 0.027 0.000 2.065 361 F HA -0.230 4.299 4.527 0.004 0.000 0.298 361 F C 2.025 177.887 175.800 0.104 0.000 1.112 361 F CA 1.524 59.570 58.000 0.077 0.000 1.212 361 F CB -0.368 38.688 39.000 0.094 0.000 0.975 361 F HN -0.089 nan 8.300 nan 0.000 0.476 362 L N -0.075 121.084 121.223 -0.108 0.000 2.083 362 L HA -0.206 4.136 4.340 0.004 0.000 0.209 362 L C 2.172 179.068 176.870 0.043 0.000 1.083 362 L CA 1.322 56.122 54.840 -0.066 0.000 0.752 362 L CB -0.904 41.239 42.059 0.139 0.000 0.899 362 L HN 0.108 nan 8.230 nan 0.000 0.433 363 D N -0.123 120.336 120.400 0.099 0.000 2.104 363 D HA -0.208 4.435 4.640 0.004 0.000 0.194 363 D C 2.294 178.642 176.300 0.080 0.000 0.994 363 D CA 1.160 55.284 54.000 0.207 0.000 0.830 363 D CB -0.162 40.838 40.800 0.333 0.000 0.959 363 D HN 0.351 nan 8.370 nan 0.000 0.452 364 Q N -0.819 118.956 119.800 -0.042 0.000 2.030 364 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 364 Q C 2.145 177.957 176.000 -0.313 0.000 0.986 364 Q CA 1.386 57.119 55.803 -0.117 0.000 0.843 364 Q CB -0.313 28.389 28.738 -0.060 0.000 0.904 364 Q HN 0.399 nan 8.270 nan 0.000 0.420 365 Y N 0.030 119.903 120.300 -0.712 0.000 2.097 365 Y HA -0.318 4.234 4.550 0.004 0.000 0.282 365 Y C 1.800 177.251 175.900 -0.749 0.000 1.152 365 Y CA 1.757 59.166 58.100 -1.151 0.000 1.136 365 Y CB -0.622 37.071 38.460 -1.278 0.000 0.975 365 Y HN 0.115 nan 8.280 nan 0.000 0.498 366 Y N -0.709 119.171 120.300 -0.699 0.000 2.352 366 Y HA -0.183 4.369 4.550 0.004 0.000 0.292 366 Y C 3.025 178.661 175.900 -0.440 0.000 1.136 366 Y CA 1.675 59.358 58.100 -0.694 0.000 1.227 366 Y CB -0.585 37.335 38.460 -0.900 0.000 0.991 366 Y HN 0.174 nan 8.280 nan 0.000 0.545 367 S N -0.783 114.829 115.700 -0.147 0.000 2.368 367 S HA -0.190 4.283 4.470 0.004 0.000 0.224 367 S C 2.356 176.852 174.600 -0.174 0.000 1.029 367 S CA 1.341 59.489 58.200 -0.088 0.000 0.988 367 S CB -0.536 62.599 63.200 -0.109 0.000 0.838 367 S HN 0.625 nan 8.310 nan 0.000 0.462 368 S N 1.975 117.515 115.700 -0.268 0.000 2.402 368 S HA -0.066 4.406 4.470 0.004 0.000 0.229 368 S C 1.688 176.149 174.600 -0.231 0.000 1.021 368 S CA 1.129 59.217 58.200 -0.188 0.000 0.974 368 S CB -0.865 62.281 63.200 -0.091 0.000 0.800 368 S HN 0.741 nan 8.310 nan 0.000 0.484 369 I N -2.322 117.989 120.570 -0.430 0.000 3.749 369 I HA 0.336 4.508 4.170 0.004 0.000 0.314 369 I C -0.238 175.756 176.117 -0.204 0.000 1.267 369 I CA -0.344 60.742 61.300 -0.355 0.000 1.169 369 I CB -0.350 37.313 38.000 -0.561 0.000 1.009 369 I HN -0.088 nan 8.210 nan 0.000 0.444 370 K N 1.974 122.288 120.400 -0.144 0.000 3.096 370 K HA -0.156 4.167 4.320 0.004 0.000 0.266 370 K C -0.138 176.449 176.600 -0.022 0.000 1.043 370 K CA 0.458 56.709 56.287 -0.060 0.000 0.758 370 K CB -1.536 30.938 32.500 -0.044 0.000 1.260 370 K HN 0.585 nan 8.250 nan 0.000 0.481 371 R N -0.198 120.298 120.500 -0.007 0.000 2.642 371 R HA 0.172 4.514 4.340 0.004 0.000 0.435 371 R C -0.012 176.344 176.300 0.095 0.000 1.046 371 R CA -0.487 55.656 56.100 0.071 0.000 1.103 371 R CB -0.070 30.313 30.300 0.138 0.000 1.425 371 R HN 0.152 nan 8.270 nan 0.000 0.586 372 F N 1.536 121.449 119.950 -0.061 0.000 2.543 372 F HA 0.260 4.790 4.527 0.004 0.000 0.375 372 F C 1.423 177.289 175.800 0.110 0.000 1.075 372 F CA 1.655 59.627 58.000 -0.046 0.000 1.225 372 F CB 0.681 39.647 39.000 -0.057 0.000 1.099 372 F HN 0.563 nan 8.300 nan 0.000 0.561 373 G N 3.295 112.008 108.800 -0.144 0.000 2.162 373 G HA2 -0.292 3.671 3.960 0.004 0.000 0.260 373 G HA3 -0.292 3.671 3.960 0.004 0.000 0.260 373 G C 0.270 175.112 174.900 -0.098 0.000 0.976 373 G CA 0.329 45.305 45.100 -0.207 0.000 0.655 373 G HN 1.130 nan 8.290 nan 0.000 0.533 374 S N -0.721 114.958 115.700 -0.035 0.000 2.608 374 S HA 0.496 4.968 4.470 0.004 0.000 0.261 374 S C 1.425 175.972 174.600 -0.088 0.000 1.314 374 S CA 0.492 58.673 58.200 -0.032 0.000 0.992 374 S CB 1.756 64.969 63.200 0.021 0.000 0.935 374 S HN 0.410 nan 8.310 nan 0.000 0.564 375 K N 0.564 120.926 120.400 -0.062 0.000 2.063 375 K HA -0.149 4.173 4.320 0.004 0.000 0.208 375 K C 2.240 178.787 176.600 -0.088 0.000 1.048 375 K CA 1.399 57.641 56.287 -0.076 0.000 0.928 375 K CB -0.890 31.585 32.500 -0.041 0.000 0.713 375 K HN 0.782 nan 8.250 nan 0.000 0.442 376 A N 0.513 123.309 122.820 -0.041 0.000 1.972 376 A HA -0.205 4.118 4.320 0.004 0.000 0.219 376 A C 1.935 179.394 177.584 -0.207 0.000 1.169 376 A CA 1.779 53.811 52.037 -0.008 0.000 0.635 376 A CB -0.778 18.307 19.000 0.142 0.000 0.810 376 A HN 0.519 nan 8.150 nan 0.000 0.446 377 H N -0.330 118.371 119.070 -0.615 0.000 2.299 377 H HA -0.048 4.511 4.556 0.004 0.000 0.302 377 H C 1.942 176.903 175.328 -0.612 0.000 1.078 377 H CA 2.108 57.450 56.048 -1.175 0.000 1.323 377 H CB -0.264 28.917 29.762 -0.969 0.000 1.381 377 H HN 0.273 nan 8.280 nan 0.000 0.498 378 M N 0.509 119.821 119.600 -0.480 0.000 2.117 378 M HA -0.133 4.349 4.480 0.004 0.000 0.262 378 M C 1.650 177.803 176.300 -0.245 0.000 1.065 378 M CA 1.389 56.444 55.300 -0.408 0.000 1.114 378 M CB -0.803 31.621 32.600 -0.292 0.000 1.361 378 M HN 0.287 nan 8.290 nan 0.000 0.408 379 D N -0.349 119.947 120.400 -0.172 0.000 2.144 379 D HA -0.154 4.489 4.640 0.004 0.000 0.199 379 D C 2.114 178.376 176.300 -0.064 0.000 0.984 379 D CA 1.087 55.031 54.000 -0.094 0.000 0.834 379 D CB -0.270 40.498 40.800 -0.053 0.000 0.955 379 D HN 0.168 nan 8.370 nan 0.000 0.465 380 R N 0.700 121.157 120.500 -0.072 0.000 2.075 380 R HA 0.027 4.369 4.340 0.004 0.000 0.232 380 R C 2.272 178.574 176.300 0.004 0.000 1.126 380 R CA 0.808 56.914 56.100 0.010 0.000 0.963 380 R CB -0.779 29.582 30.300 0.103 0.000 0.858 380 R HN 0.163 nan 8.270 nan 0.000 0.435 381 L N 0.380 121.566 121.223 -0.062 0.000 2.013 381 L HA -0.218 4.124 4.340 0.004 0.000 0.212 381 L C 2.458 179.376 176.870 0.081 0.000 1.073 381 L CA 2.021 56.870 54.840 0.015 0.000 0.753 381 L CB -0.644 41.361 42.059 -0.091 0.000 0.890 381 L HN 0.307 nan 8.230 nan 0.000 0.432 382 E N 0.662 120.848 120.200 -0.023 0.000 2.038 382 E HA -0.303 4.049 4.350 0.004 0.000 0.195 382 E C 2.021 178.603 176.600 -0.031 0.000 1.000 382 E CA 1.973 58.343 56.400 -0.050 0.000 0.803 382 E CB -0.166 29.492 29.700 -0.070 0.000 0.750 382 E HN 0.423 nan 8.360 nan 0.000 0.448 383 E N -0.451 119.744 120.200 -0.008 0.000 2.085 383 E HA -0.178 4.174 4.350 0.004 0.000 0.194 383 E C 2.069 178.686 176.600 0.028 0.000 0.994 383 E CA 1.574 57.981 56.400 0.012 0.000 0.801 383 E CB -0.031 29.688 29.700 0.030 0.000 0.743 383 E HN 0.236 nan 8.360 nan 0.000 0.453 384 V N 1.565 121.501 119.914 0.038 0.000 2.358 384 V HA -0.257 3.866 4.120 0.004 0.000 0.246 384 V C 2.335 178.462 176.094 0.056 0.000 1.047 384 V CA 1.976 64.278 62.300 0.003 0.000 1.035 384 V CB -0.877 30.852 31.823 -0.157 0.000 0.658 384 V HN 0.375 nan 8.190 nan 0.000 0.452 385 N N 0.615 119.359 118.700 0.073 0.000 2.018 385 N HA -0.234 4.509 4.740 0.004 0.000 0.196 385 N C 1.801 177.217 175.510 -0.156 0.000 1.043 385 N CA 1.991 54.887 53.050 -0.258 0.000 0.856 385 N CB -0.233 37.899 38.487 -0.590 0.000 1.042 385 N HN 0.436 nan 8.380 nan 0.000 0.423 386 K N 0.102 120.442 120.400 -0.100 0.000 2.063 386 K HA -0.167 4.156 4.320 0.004 0.000 0.208 386 K C 2.036 178.627 176.600 -0.016 0.000 1.048 386 K CA 1.356 57.606 56.287 -0.062 0.000 0.928 386 K CB -0.194 32.281 32.500 -0.043 0.000 0.713 386 K HN 0.384 nan 8.250 nan 0.000 0.442 387 E N 1.009 121.221 120.200 0.020 0.000 2.077 387 E HA -0.189 4.164 4.350 0.004 0.000 0.193 387 E C 1.956 178.601 176.600 0.075 0.000 0.989 387 E CA 1.038 57.475 56.400 0.061 0.000 0.800 387 E CB -0.000 29.766 29.700 0.111 0.000 0.746 387 E HN 0.241 nan 8.360 nan 0.000 0.452 388 I N 0.684 121.304 120.570 0.084 0.000 2.226 388 I HA -0.260 3.912 4.170 0.004 0.000 0.245 388 I C 2.555 178.697 176.117 0.041 0.000 1.100 388 I CA 1.415 62.773 61.300 0.097 0.000 1.374 388 I CB -0.225 37.852 38.000 0.127 0.000 1.057 388 I HN 0.184 nan 8.210 nan 0.000 0.413 389 E N 0.603 120.801 120.200 -0.004 0.000 2.047 389 E HA -0.226 4.126 4.350 0.004 0.000 0.191 389 E C 2.278 178.875 176.600 -0.006 0.000 0.987 389 E CA 1.743 58.130 56.400 -0.022 0.000 0.799 389 E CB -0.106 29.558 29.700 -0.059 0.000 0.752 389 E HN 0.290 nan 8.360 nan 0.000 0.449 390 S N -1.386 114.313 115.700 -0.001 0.000 2.371 390 S HA -0.110 4.363 4.470 0.004 0.000 0.224 390 S C 1.991 176.600 174.600 0.015 0.000 1.029 390 S CA 1.993 60.196 58.200 0.005 0.000 0.978 390 S CB -0.426 62.777 63.200 0.005 0.000 0.833 390 S HN 0.525 nan 8.310 nan 0.000 0.466 391 T N -4.221 110.350 114.554 0.028 0.000 2.959 391 T HA 0.392 4.744 4.350 0.004 0.000 0.254 391 T C 0.900 175.621 174.700 0.034 0.000 1.003 391 T CA 0.872 62.990 62.100 0.030 0.000 0.950 391 T CB 0.107 68.998 68.868 0.038 0.000 1.090 391 T HN 0.305 nan 8.240 nan 0.000 0.503 392 S N -0.516 115.212 115.700 0.047 0.000 2.488 392 S HA -0.133 4.340 4.470 0.004 0.000 0.258 392 S C 0.260 174.902 174.600 0.071 0.000 1.281 392 S CA 1.349 59.578 58.200 0.050 0.000 1.334 392 S CB -1.694 61.523 63.200 0.029 0.000 1.647 392 S HN 1.011 nan 8.310 nan 0.000 0.635 393 T N -0.826 113.781 114.554 0.088 0.000 2.626 393 T HA 0.773 5.126 4.350 0.004 0.000 0.279 393 T C -1.839 172.997 174.700 0.226 0.000 0.983 393 T CA 0.134 62.295 62.100 0.102 0.000 1.059 393 T CB 1.541 70.406 68.868 -0.006 0.000 1.396 393 T HN 0.717 nan 8.240 nan 0.000 0.519 394 Y N -0.652 119.655 120.300 0.011 0.000 2.656 394 Y HA 0.767 5.320 4.550 0.004 0.000 0.334 394 Y C -1.427 174.486 175.900 0.022 0.000 1.179 394 Y CA -1.276 56.843 58.100 0.031 0.000 1.050 394 Y CB 0.988 39.488 38.460 0.066 0.000 1.308 394 Y HN 0.331 nan 8.280 nan 0.000 0.456 395 Q N 2.594 122.439 119.800 0.075 0.000 2.271 395 Q HA 0.459 4.801 4.340 0.004 0.000 0.258 395 Q C -0.814 175.250 176.000 0.106 0.000 0.936 395 Q CA -0.701 55.102 55.803 0.000 0.000 0.909 395 Q CB 2.553 31.319 28.738 0.045 0.000 1.253 395 Q HN 0.803 nan 8.270 nan 0.000 0.440 396 L N 2.369 123.612 121.223 0.033 0.000 2.397 396 L HA 0.195 4.538 4.340 0.004 0.000 0.271 396 L C 0.901 177.819 176.870 0.079 0.000 1.148 396 L CA -0.304 54.604 54.840 0.114 0.000 0.825 396 L CB 0.363 42.461 42.059 0.065 0.000 1.117 396 L HN 0.240 nan 8.230 nan 0.000 0.456 397 K N 1.646 122.090 120.400 0.073 0.000 2.219 397 K HA 0.028 4.350 4.320 0.004 0.000 0.258 397 K C 0.338 176.930 176.600 -0.013 0.000 1.008 397 K CA -0.513 55.790 56.287 0.026 0.000 0.928 397 K CB 0.663 33.170 32.500 0.013 0.000 0.983 397 K HN 0.471 nan 8.250 nan 0.000 0.484 398 D N 1.041 121.433 120.400 -0.014 0.000 2.116 398 D HA -0.183 4.460 4.640 0.004 0.000 0.193 398 D C 1.834 178.113 176.300 -0.035 0.000 0.998 398 D CA 2.326 56.308 54.000 -0.029 0.000 0.836 398 D CB -0.456 40.333 40.800 -0.018 0.000 0.951 398 D HN 0.757 nan 8.370 nan 0.000 0.449 399 T N -1.031 113.502 114.554 -0.035 0.000 2.720 399 T HA -0.177 4.175 4.350 0.004 0.000 0.268 399 T C 1.802 176.440 174.700 -0.103 0.000 1.037 399 T CA 1.379 63.464 62.100 -0.024 0.000 1.144 399 T CB -0.408 68.464 68.868 0.007 0.000 0.864 399 T HN 0.236 nan 8.240 nan 0.000 0.444 400 E N 0.585 120.636 120.200 -0.249 0.000 2.158 400 E HA 0.112 4.465 4.350 0.004 0.000 0.191 400 E C 2.060 178.717 176.600 0.094 0.000 0.982 400 E CA 0.538 56.773 56.400 -0.275 0.000 0.823 400 E CB -0.217 29.374 29.700 -0.181 0.000 0.766 400 E HN 0.323 nan 8.360 nan 0.000 0.468 401 L N 0.932 122.155 121.223 -0.001 0.000 2.027 401 L HA -0.140 4.202 4.340 0.004 0.000 0.206 401 L C 2.009 178.852 176.870 -0.044 0.000 1.074 401 L CA 1.479 56.275 54.840 -0.074 0.000 0.745 401 L CB -0.101 41.871 42.059 -0.146 0.000 0.898 401 L HN 0.102 nan 8.230 nan 0.000 0.433 402 I N -1.812 118.760 120.570 0.003 0.000 2.202 402 I HA -0.334 3.839 4.170 0.004 0.000 0.242 402 I C 2.368 178.570 176.117 0.140 0.000 1.091 402 I CA 1.640 62.956 61.300 0.028 0.000 1.368 402 I CB -0.490 37.525 38.000 0.024 0.000 1.058 402 I HN 0.332 nan 8.210 nan 0.000 0.410 403 Y N 1.779 122.151 120.300 0.120 0.000 2.114 403 Y HA -0.259 4.294 4.550 0.004 0.000 0.282 403 Y C 2.409 178.493 175.900 0.306 0.000 1.165 403 Y CA 1.803 60.056 58.100 0.255 0.000 1.148 403 Y CB -0.880 37.732 38.460 0.254 0.000 0.972 403 Y HN 0.107 nan 8.280 nan 0.000 0.504 404 G N -0.152 108.857 108.800 0.348 0.000 2.446 404 G HA2 -0.323 3.640 3.960 0.004 0.000 0.217 404 G HA3 -0.323 3.640 3.960 0.004 0.000 0.217 404 G C 1.816 176.687 174.900 -0.050 0.000 1.168 404 G CA 1.323 46.527 45.100 0.172 0.000 0.771 404 G HN 0.650 nan 8.290 nan 0.000 0.551 405 A N 0.785 123.559 122.820 -0.076 0.000 1.877 405 A HA -0.012 4.311 4.320 0.004 0.000 0.216 405 A C 2.317 179.922 177.584 0.036 0.000 1.186 405 A CA 2.029 54.006 52.037 -0.100 0.000 0.620 405 A CB -0.395 18.557 19.000 -0.080 0.000 0.822 405 A HN 0.390 nan 8.150 nan 0.000 0.443 406 K N -1.338 119.133 120.400 0.119 0.000 2.103 406 K HA -0.194 4.128 4.320 0.004 0.000 0.207 406 K C 1.961 178.632 176.600 0.118 0.000 1.048 406 K CA 1.837 58.277 56.287 0.256 0.000 0.930 406 K CB -0.330 32.347 32.500 0.296 0.000 0.716 406 K HN 0.651 nan 8.250 nan 0.000 0.444 407 H N -0.018 118.970 119.070 -0.136 0.000 2.395 407 H HA 0.039 4.597 4.556 0.004 0.000 0.299 407 H C 1.956 177.154 175.328 -0.217 0.000 1.070 407 H CA 1.231 57.103 56.048 -0.294 0.000 1.356 407 H CB -0.138 29.356 29.762 -0.447 0.000 1.401 407 H HN 0.255 nan 8.280 nan 0.000 0.524 408 A N 0.549 123.274 122.820 -0.159 0.000 1.917 408 A HA -0.234 4.089 4.320 0.004 0.000 0.219 408 A C 2.073 179.624 177.584 -0.055 0.000 1.182 408 A CA 1.684 53.508 52.037 -0.355 0.000 0.633 408 A CB -1.006 17.395 19.000 -0.997 0.000 0.819 408 A HN 0.620 nan 8.150 nan 0.000 0.448 409 W N 0.686 121.942 121.300 -0.073 0.000 2.378 409 W HA -0.096 4.567 4.660 0.004 0.000 0.313 409 W C 2.364 178.841 176.519 -0.071 0.000 1.197 409 W CA 1.475 58.845 57.345 0.042 0.000 1.304 409 W CB -0.779 28.719 29.460 0.064 0.000 1.148 409 W HN 0.357 nan 8.180 nan 0.000 0.494 410 R N 0.311 120.726 120.500 -0.142 0.000 2.139 410 R HA -0.191 4.151 4.340 0.004 0.000 0.243 410 R C 1.479 177.597 176.300 -0.303 0.000 1.145 410 R CA 1.773 57.551 56.100 -0.537 0.000 0.976 410 R CB -0.471 29.071 30.300 -1.264 0.000 0.866 410 R HN 0.113 nan 8.270 nan 0.000 0.449 411 N N 0.013 118.605 118.700 -0.180 0.000 2.412 411 N HA 0.028 4.771 4.740 0.004 0.000 0.184 411 N C -0.448 175.023 175.510 -0.066 0.000 1.101 411 N CA 0.541 53.515 53.050 -0.126 0.000 0.881 411 N CB 0.616 39.039 38.487 -0.106 0.000 0.969 411 N HN 0.136 nan 8.380 nan 0.000 0.459 412 A N 0.438 123.269 122.820 0.019 0.000 2.457 412 A HA 0.252 4.575 4.320 0.004 0.000 0.298 412 A C 1.267 178.858 177.584 0.011 0.000 1.288 412 A CA -0.236 51.825 52.037 0.040 0.000 0.956 412 A CB -0.001 19.081 19.000 0.136 0.000 1.135 412 A HN 0.098 nan 8.150 nan 0.000 0.535 413 S N 1.900 117.568 115.700 -0.052 0.000 2.400 413 S HA -0.155 4.317 4.470 0.004 0.000 0.232 413 S C 1.823 176.404 174.600 -0.032 0.000 1.025 413 S CA 1.549 59.720 58.200 -0.049 0.000 0.993 413 S CB -0.159 62.988 63.200 -0.088 0.000 0.808 413 S HN 0.805 nan 8.310 nan 0.000 0.478 414 R N -0.464 119.985 120.500 -0.085 0.000 2.310 414 R HA 0.186 4.528 4.340 0.004 0.000 0.202 414 R C 0.273 176.601 176.300 0.046 0.000 0.933 414 R CA -0.076 55.992 56.100 -0.054 0.000 1.054 414 R CB -0.078 29.992 30.300 -0.383 0.000 0.985 414 R HN 0.260 nan 8.270 nan 0.000 0.489 415 C N 0.652 119.968 119.300 0.028 0.000 2.246 415 C HA 0.219 4.682 4.460 0.004 0.000 0.329 415 C C 1.918 176.890 174.990 -0.031 0.000 1.221 415 C CA -0.671 58.386 59.018 0.065 0.000 1.697 415 C CB 0.396 28.247 27.740 0.184 0.000 2.312 415 C HN 0.279 nan 8.230 nan 0.000 0.509 416 V N 6.027 125.870 119.914 -0.118 0.000 3.217 416 V HA 0.153 4.275 4.120 0.004 0.000 0.264 416 V C 1.908 178.019 176.094 0.027 0.000 1.135 416 V CA 2.264 64.382 62.300 -0.304 0.000 1.142 416 V CB -0.168 31.504 31.823 -0.252 0.000 0.754 416 V HN 1.078 nan 8.190 nan 0.000 0.484 417 G N -0.807 108.054 108.800 0.103 0.000 3.233 417 G HA2 -0.004 3.958 3.960 0.004 0.000 0.227 417 G HA3 -0.004 3.958 3.960 0.004 0.000 0.227 417 G C 1.342 176.301 174.900 0.099 0.000 1.175 417 G CA -0.276 44.899 45.100 0.126 0.000 0.781 417 G HN 0.439 nan 8.290 nan 0.000 0.542 418 R N -0.272 120.256 120.500 0.048 0.000 2.285 418 R HA 0.114 4.457 4.340 0.004 0.000 0.213 418 R C 2.100 177.940 176.300 -0.766 0.000 1.068 418 R CA 0.103 55.992 56.100 -0.351 0.000 1.004 418 R CB -0.212 30.007 30.300 -0.136 0.000 0.873 418 R HN 0.453 nan 8.270 nan 0.000 0.467 419 I N 1.118 121.314 120.570 -0.622 0.000 2.399 419 I HA -0.310 3.862 4.170 0.004 0.000 0.254 419 I C 1.479 177.375 176.117 -0.368 0.000 1.146 419 I CA 1.516 62.499 61.300 -0.528 0.000 1.412 419 I CB 0.154 38.091 38.000 -0.104 0.000 1.076 419 I HN 0.176 nan 8.210 nan 0.000 0.432 420 Q N 0.364 119.917 119.800 -0.412 0.000 2.403 420 Q HA -0.099 4.243 4.340 0.004 0.000 0.203 420 Q C 1.622 177.102 176.000 -0.868 0.000 0.932 420 Q CA 0.549 56.103 55.803 -0.414 0.000 0.945 420 Q CB -0.249 28.406 28.738 -0.139 0.000 1.045 420 Q HN 0.824 nan 8.270 nan 0.000 0.511 421 W N 1.214 121.762 121.300 -1.254 0.000 2.325 421 W HA -0.214 4.449 4.660 0.004 0.000 0.299 421 W C 1.305 177.464 176.519 -0.599 0.000 1.215 421 W CA 1.579 58.033 57.345 -1.483 0.000 1.244 421 W CB -1.204 27.598 29.460 -1.096 0.000 1.140 421 W HN 0.164 nan 8.180 nan 0.000 0.523 422 S N 0.878 115.651 115.700 -1.545 0.000 2.562 422 S HA 0.028 4.500 4.470 0.004 0.000 0.221 422 S C 0.511 174.795 174.600 -0.527 0.000 0.975 422 S CA 0.168 57.590 58.200 -1.296 0.000 0.918 422 S CB -0.405 61.848 63.200 -1.579 0.000 0.772 422 S HN 0.237 nan 8.310 nan 0.000 0.531 423 K N 1.591 121.786 120.400 -0.342 0.000 2.356 423 K HA 0.589 4.911 4.320 0.004 0.000 0.243 423 K C -1.252 175.413 176.600 0.109 0.000 1.072 423 K CA -0.317 55.917 56.287 -0.088 0.000 1.014 423 K CB 1.064 33.548 32.500 -0.027 0.000 1.523 423 K HN 0.217 nan 8.250 nan 0.000 0.455 424 L N 1.610 122.888 121.223 0.091 0.000 2.476 424 L HA 0.312 4.654 4.340 0.004 0.000 0.269 424 L C -1.461 175.397 176.870 -0.019 0.000 0.965 424 L CA -0.573 54.361 54.840 0.156 0.000 0.845 424 L CB 2.049 44.286 42.059 0.296 0.000 1.259 424 L HN 0.360 nan 8.230 nan 0.000 0.403 425 Q N 3.026 122.767 119.800 -0.098 0.000 2.295 425 Q HA 0.544 4.887 4.340 0.004 0.000 0.259 425 Q C -1.485 174.178 176.000 -0.562 0.000 0.976 425 Q CA -0.030 55.547 55.803 -0.375 0.000 0.923 425 Q CB 1.250 29.712 28.738 -0.461 0.000 1.185 425 Q HN 0.538 nan 8.270 nan 0.000 0.410 426 V N 6.142 125.713 119.914 -0.572 0.000 2.370 426 V HA 0.407 4.530 4.120 0.004 0.000 0.283 426 V C -0.727 174.987 176.094 -0.634 0.000 1.023 426 V CA -0.546 61.475 62.300 -0.465 0.000 0.857 426 V CB 0.489 32.166 31.823 -0.244 0.000 0.985 426 V HN 0.632 nan 8.190 nan 0.000 0.443 427 F N 2.662 122.475 119.950 -0.228 0.000 2.385 427 F HA 0.372 4.902 4.527 0.004 0.000 0.360 427 F C 0.523 176.151 175.800 -0.287 0.000 1.122 427 F CA -0.998 56.867 58.000 -0.226 0.000 1.090 427 F CB 1.039 39.917 39.000 -0.203 0.000 1.150 427 F HN 0.408 nan 8.300 nan 0.000 0.472 428 D N 3.259 123.620 120.400 -0.065 0.000 2.393 428 D HA 0.338 4.981 4.640 0.004 0.000 0.232 428 D C 0.177 176.288 176.300 -0.315 0.000 1.192 428 D CA 0.137 54.029 54.000 -0.180 0.000 0.882 428 D CB 1.129 41.872 40.800 -0.095 0.000 1.038 428 D HN 0.627 nan 8.370 nan 0.000 0.499 429 A N 4.581 127.031 122.820 -0.616 0.000 2.610 429 A HA 0.149 4.471 4.320 0.004 0.000 0.286 429 A C 1.608 178.892 177.584 -0.500 0.000 1.306 429 A CA -0.374 51.039 52.037 -1.040 0.000 0.942 429 A CB 0.010 17.861 19.000 -1.915 0.000 1.112 429 A HN 0.527 nan 8.150 nan 0.000 0.527 430 R N 0.484 120.823 120.500 -0.269 0.000 2.280 430 R HA -0.077 4.266 4.340 0.004 0.000 0.207 430 R C 0.666 176.922 176.300 -0.073 0.000 1.043 430 R CA 1.198 57.211 56.100 -0.145 0.000 1.006 430 R CB 0.015 30.277 30.300 -0.063 0.000 0.885 430 R HN 0.657 nan 8.270 nan 0.000 0.467 431 D N -0.639 119.753 120.400 -0.012 0.000 2.340 431 D HA -0.060 4.582 4.640 0.004 0.000 0.220 431 D C 0.326 176.718 176.300 0.153 0.000 1.039 431 D CA -0.254 53.792 54.000 0.078 0.000 0.866 431 D CB -0.463 40.402 40.800 0.109 0.000 0.913 431 D HN -0.004 nan 8.370 nan 0.000 0.523 432 C N 1.472 120.868 119.300 0.160 0.000 2.653 432 C HA 0.420 4.883 4.460 0.004 0.000 0.421 432 C C 1.871 177.072 174.990 0.350 0.000 1.334 432 C CA 0.782 59.996 59.018 0.327 0.000 1.885 432 C CB -0.173 27.844 27.740 0.462 0.000 2.645 432 C HN 0.564 nan 8.230 nan 0.000 0.601 433 T N 0.698 115.488 114.554 0.394 0.000 2.958 433 T HA 0.273 4.626 4.350 0.004 0.000 0.256 433 T C 0.349 175.235 174.700 0.311 0.000 0.983 433 T CA 0.629 62.968 62.100 0.399 0.000 0.924 433 T CB -0.085 68.929 68.868 0.244 0.000 1.136 433 T HN 0.916 nan 8.240 nan 0.000 0.506 434 T N -1.993 112.731 114.554 0.284 0.000 2.883 434 T HA 0.794 5.146 4.350 0.004 0.000 0.296 434 T C 1.319 176.116 174.700 0.163 0.000 1.117 434 T CA -0.211 61.998 62.100 0.181 0.000 1.006 434 T CB 1.426 70.413 68.868 0.199 0.000 1.191 434 T HN 0.070 nan 8.240 nan 0.000 0.508 435 A N 0.090 122.980 122.820 0.117 0.000 1.930 435 A HA -0.001 4.322 4.320 0.004 0.000 0.217 435 A C 1.945 179.484 177.584 -0.076 0.000 1.175 435 A CA 1.743 53.818 52.037 0.064 0.000 0.627 435 A CB -1.418 17.682 19.000 0.166 0.000 0.815 435 A HN 1.005 nan 8.150 nan 0.000 0.443 436 H N -0.759 118.349 119.070 0.063 0.000 2.353 436 H HA -0.011 4.548 4.556 0.004 0.000 0.300 436 H C 2.375 177.698 175.328 -0.010 0.000 1.090 436 H CA 1.553 57.571 56.048 -0.050 0.000 1.327 436 H CB -0.234 29.607 29.762 0.131 0.000 1.383 436 H HN 0.489 nan 8.280 nan 0.000 0.508 437 G N 0.009 108.935 108.800 0.209 0.000 2.422 437 G HA2 -0.257 3.706 3.960 0.004 0.000 0.218 437 G HA3 -0.257 3.706 3.960 0.004 0.000 0.218 437 G C 1.589 176.665 174.900 0.294 0.000 1.146 437 G CA 0.973 46.209 45.100 0.225 0.000 0.769 437 G HN 0.289 nan 8.290 nan 0.000 0.547 438 M N -0.589 119.129 119.600 0.195 0.000 2.099 438 M HA 0.078 4.560 4.480 0.004 0.000 0.262 438 M C 2.311 178.684 176.300 0.122 0.000 1.067 438 M CA 1.175 56.552 55.300 0.128 0.000 1.124 438 M CB -0.418 32.026 32.600 -0.259 0.000 1.353 438 M HN 0.283 nan 8.290 nan 0.000 0.410 439 F N 1.418 121.187 119.950 -0.301 0.000 2.126 439 F HA -0.311 4.218 4.527 0.004 0.000 0.299 439 F C 2.112 177.820 175.800 -0.152 0.000 1.096 439 F CA 2.036 59.799 58.000 -0.395 0.000 1.255 439 F CB -0.241 38.155 39.000 -1.007 0.000 0.997 439 F HN 0.178 nan 8.300 nan 0.000 0.479 440 N N -0.575 117.988 118.700 -0.228 0.000 2.120 440 N HA -0.249 4.494 4.740 0.004 0.000 0.188 440 N C 1.803 177.168 175.510 -0.242 0.000 1.024 440 N CA 1.910 54.782 53.050 -0.296 0.000 0.852 440 N CB -0.674 37.707 38.487 -0.176 0.000 1.003 440 N HN 0.488 nan 8.380 nan 0.000 0.424 441 Y N 0.265 120.532 120.300 -0.056 0.000 2.165 441 Y HA -0.099 4.453 4.550 0.004 0.000 0.286 441 Y C 2.122 177.985 175.900 -0.061 0.000 1.155 441 Y CA 1.129 59.211 58.100 -0.031 0.000 1.164 441 Y CB -0.060 38.485 38.460 0.141 0.000 0.978 441 Y HN 0.127 nan 8.280 nan 0.000 0.513 442 I N -1.527 119.123 120.570 0.133 0.000 2.202 442 I HA -0.338 3.834 4.170 0.004 0.000 0.242 442 I C 2.309 178.354 176.117 -0.121 0.000 1.091 442 I CA 0.833 62.147 61.300 0.022 0.000 1.368 442 I CB -0.485 37.533 38.000 0.031 0.000 1.058 442 I HN 0.300 nan 8.210 nan 0.000 0.410 443 C N 0.888 120.002 119.300 -0.310 0.000 2.401 443 C HA -0.173 4.290 4.460 0.004 0.000 0.276 443 C C 2.600 177.489 174.990 -0.170 0.000 1.233 443 C CA 0.985 59.819 59.018 -0.307 0.000 1.753 443 C CB -1.489 25.945 27.740 -0.511 0.000 2.029 443 C HN 0.557 nan 8.230 nan 0.000 0.478 444 N N -0.321 118.268 118.700 -0.186 0.000 2.188 444 N HA -0.120 4.623 4.740 0.004 0.000 0.184 444 N C 1.462 176.881 175.510 -0.152 0.000 1.018 444 N CA 1.328 54.264 53.050 -0.190 0.000 0.858 444 N CB -0.808 37.501 38.487 -0.298 0.000 0.989 444 N HN 0.773 nan 8.380 nan 0.000 0.426 445 H N 0.208 119.128 119.070 -0.250 0.000 2.321 445 H HA -0.009 4.549 4.556 0.004 0.000 0.300 445 H C 1.808 177.161 175.328 0.040 0.000 1.087 445 H CA 1.366 57.341 56.048 -0.122 0.000 1.319 445 H CB 0.137 29.874 29.762 -0.041 0.000 1.379 445 H HN -0.106 nan 8.280 nan 0.000 0.501 446 V N 1.012 121.042 119.914 0.194 0.000 2.332 446 V HA -0.256 3.866 4.120 0.004 0.000 0.248 446 V C 2.498 178.666 176.094 0.123 0.000 1.055 446 V CA 2.243 64.618 62.300 0.124 0.000 1.038 446 V CB -0.485 31.337 31.823 -0.002 0.000 0.651 446 V HN 0.412 nan 8.190 nan 0.000 0.450 447 K N -1.126 119.322 120.400 0.079 0.000 2.031 447 K HA -0.199 4.123 4.320 0.004 0.000 0.205 447 K C 2.256 178.916 176.600 0.100 0.000 1.049 447 K CA 1.699 58.023 56.287 0.061 0.000 0.939 447 K CB -0.305 32.206 32.500 0.019 0.000 0.717 447 K HN 0.534 nan 8.250 nan 0.000 0.438 448 Y N 0.793 121.111 120.300 0.031 0.000 2.145 448 Y HA -0.241 4.312 4.550 0.004 0.000 0.286 448 Y C 1.966 177.941 175.900 0.124 0.000 1.145 448 Y CA 1.835 59.984 58.100 0.082 0.000 1.148 448 Y CB -0.344 38.191 38.460 0.125 0.000 0.981 448 Y HN 0.140 nan 8.280 nan 0.000 0.507 449 A N -0.521 122.492 122.820 0.321 0.000 1.902 449 A HA -0.178 4.145 4.320 0.004 0.000 0.217 449 A C 2.200 179.860 177.584 0.126 0.000 1.181 449 A CA 2.274 54.464 52.037 0.255 0.000 0.623 449 A CB -1.370 17.857 19.000 0.379 0.000 0.818 449 A HN 0.532 nan 8.150 nan 0.000 0.443 450 T N -0.355 114.266 114.554 0.113 0.000 2.674 450 T HA -0.172 4.181 4.350 0.004 0.000 0.265 450 T C 1.104 175.811 174.700 0.012 0.000 1.039 450 T CA 1.279 63.424 62.100 0.076 0.000 1.150 450 T CB -0.556 68.354 68.868 0.071 0.000 0.864 450 T HN 0.754 nan 8.240 nan 0.000 0.427 451 N N 0.815 119.492 118.700 -0.038 0.000 2.721 451 N HA -0.271 4.471 4.740 0.004 0.000 0.249 451 N C -0.627 174.854 175.510 -0.048 0.000 1.072 451 N CA 0.587 53.587 53.050 -0.084 0.000 0.710 451 N CB -0.741 37.654 38.487 -0.153 0.000 0.993 451 N HN 0.494 nan 8.380 nan 0.000 0.547 452 K N -2.461 117.925 120.400 -0.024 0.000 3.088 452 K HA -0.261 4.061 4.320 0.004 0.000 0.273 452 K C 0.955 177.539 176.600 -0.026 0.000 1.111 452 K CA 0.953 57.227 56.287 -0.021 0.000 0.803 452 K CB -1.754 30.730 32.500 -0.027 0.000 1.226 452 K HN 0.848 nan 8.250 nan 0.000 0.485 453 G N 0.474 109.266 108.800 -0.014 0.000 2.278 453 G HA2 -0.313 3.650 3.960 0.004 0.000 0.210 453 G HA3 -0.313 3.650 3.960 0.004 0.000 0.210 453 G C -0.106 174.778 174.900 -0.026 0.000 1.000 453 G CA 0.088 45.179 45.100 -0.014 0.000 0.635 453 G HN 0.447 nan 8.290 nan 0.000 0.495 454 N N 1.288 119.959 118.700 -0.049 0.000 2.968 454 N HA 0.410 5.152 4.740 0.004 0.000 0.271 454 N C 0.152 175.623 175.510 -0.065 0.000 1.174 454 N CA -0.630 52.370 53.050 -0.083 0.000 1.096 454 N CB -0.124 38.311 38.487 -0.086 0.000 1.403 454 N HN 0.168 nan 8.380 nan 0.000 0.522 455 L N 2.498 123.704 121.223 -0.027 0.000 2.525 455 L HA 0.052 4.394 4.340 0.004 0.000 0.278 455 L C 0.596 177.576 176.870 0.182 0.000 1.218 455 L CA 1.010 55.919 54.840 0.116 0.000 0.878 455 L CB 0.333 42.557 42.059 0.275 0.000 1.127 455 L HN 0.380 nan 8.230 nan 0.000 0.492 456 R N 1.855 122.485 120.500 0.217 0.000 2.534 456 R HA 0.445 4.787 4.340 0.004 0.000 0.301 456 R C -0.513 175.987 176.300 0.333 0.000 0.961 456 R CA -0.729 55.534 56.100 0.273 0.000 0.871 456 R CB 1.618 31.955 30.300 0.061 0.000 1.170 456 R HN 0.567 nan 8.270 nan 0.000 0.446 457 S N 1.434 117.336 115.700 0.337 0.000 2.549 457 S HA 0.418 4.890 4.470 0.004 0.000 0.286 457 S C -0.196 174.479 174.600 0.125 0.000 1.314 457 S CA -0.178 58.112 58.200 0.150 0.000 1.062 457 S CB 1.124 64.378 63.200 0.090 0.000 0.865 457 S HN 0.706 nan 8.310 nan 0.000 0.498 458 A N 2.532 125.375 122.820 0.037 0.000 2.612 458 A HA 0.820 5.143 4.320 0.004 0.000 0.293 458 A C -1.291 176.266 177.584 -0.045 0.000 1.075 458 A CA -0.672 51.306 52.037 -0.099 0.000 0.680 458 A CB 1.179 20.051 19.000 -0.212 0.000 1.279 458 A HN 0.805 nan 8.150 nan 0.000 0.411 459 I N 0.382 120.917 120.570 -0.059 0.000 2.656 459 I HA 0.646 4.818 4.170 0.004 0.000 0.292 459 I C -1.075 175.111 176.117 0.115 0.000 1.144 459 I CA -0.055 61.340 61.300 0.158 0.000 1.038 459 I CB 2.405 40.479 38.000 0.123 0.000 1.244 459 I HN 0.602 nan 8.210 nan 0.000 0.420 460 T N 7.846 122.532 114.554 0.220 0.000 2.779 460 T HA 0.590 4.942 4.350 0.004 0.000 0.280 460 T C -0.412 174.131 174.700 -0.261 0.000 0.987 460 T CA -0.238 61.857 62.100 -0.009 0.000 0.966 460 T CB 0.983 69.872 68.868 0.036 0.000 0.933 460 T HN 0.308 nan 8.240 nan 0.000 0.442 461 I N 4.018 124.320 120.570 -0.447 0.000 2.382 461 I HA 0.398 4.570 4.170 0.004 0.000 0.285 461 I C -0.531 175.267 176.117 -0.531 0.000 1.007 461 I CA -0.687 60.376 61.300 -0.396 0.000 1.142 461 I CB 0.750 38.505 38.000 -0.408 0.000 1.289 461 I HN 0.471 nan 8.210 nan 0.000 0.453 462 F N 6.564 126.446 119.950 -0.113 0.000 2.368 462 F HA 0.425 4.955 4.527 0.004 0.000 0.308 462 F C -1.846 173.824 175.800 -0.217 0.000 1.198 462 F CA -2.185 55.669 58.000 -0.244 0.000 1.130 462 F CB -0.173 38.715 39.000 -0.186 0.000 1.300 462 F HN 0.216 nan 8.300 nan 0.000 0.537 463 P HA 0.004 nan 4.420 nan 0.000 0.267 463 P C -1.021 176.205 177.300 -0.123 0.000 1.200 463 P CA -0.242 62.682 63.100 -0.294 0.000 0.772 463 P CB 0.255 31.611 31.700 -0.574 0.000 0.855 464 Q N 2.535 122.211 119.800 -0.208 0.000 2.443 464 Q HA 0.158 4.501 4.340 0.004 0.000 0.232 464 Q C 0.153 176.032 176.000 -0.202 0.000 1.026 464 Q CA -0.628 54.876 55.803 -0.498 0.000 0.924 464 Q CB 0.653 28.827 28.738 -0.941 0.000 1.256 464 Q HN 0.305 nan 8.270 nan 0.000 0.519 465 R N 0.327 120.712 120.500 -0.191 0.000 2.640 465 R HA -0.021 4.321 4.340 0.004 0.000 0.270 465 R C 0.236 176.492 176.300 -0.072 0.000 1.024 465 R CA 1.193 57.255 56.100 -0.062 0.000 1.085 465 R CB 0.491 30.751 30.300 -0.067 0.000 0.963 465 R HN 0.969 nan 8.270 nan 0.000 0.426 466 T N -0.743 113.814 114.554 0.004 0.000 3.479 466 T HA 0.024 4.376 4.350 0.004 0.000 0.197 466 T C 0.797 175.506 174.700 0.016 0.000 0.912 466 T CA 0.214 62.310 62.100 -0.007 0.000 1.281 466 T CB -0.256 68.609 68.868 -0.006 0.000 1.588 466 T HN 0.713 nan 8.240 nan 0.000 0.389 467 D N 0.859 121.297 120.400 0.065 0.000 2.340 467 D HA 0.315 4.957 4.640 0.004 0.000 0.217 467 D C 1.568 177.912 176.300 0.073 0.000 1.081 467 D CA 0.492 54.535 54.000 0.071 0.000 0.842 467 D CB -0.404 40.453 40.800 0.094 0.000 0.934 467 D HN 0.940 nan 8.370 nan 0.000 0.511 468 G N 0.779 109.624 108.800 0.075 0.000 2.184 468 G HA2 -0.384 3.579 3.960 0.004 0.000 0.264 468 G HA3 -0.384 3.579 3.960 0.004 0.000 0.264 468 G C 0.984 175.901 174.900 0.028 0.000 0.975 468 G CA 0.558 45.684 45.100 0.042 0.000 0.642 468 G HN 0.467 nan 8.290 nan 0.000 0.536 469 K N -0.876 119.559 120.400 0.059 0.000 2.355 469 K HA 0.282 4.605 4.320 0.004 0.000 0.198 469 K C 0.711 177.134 176.600 -0.295 0.000 1.039 469 K CA 0.253 56.488 56.287 -0.087 0.000 1.075 469 K CB 0.381 32.837 32.500 -0.074 0.000 0.870 469 K HN 0.514 nan 8.250 nan 0.000 0.540 470 H N 0.121 119.198 119.070 0.012 0.000 2.549 470 H HA 0.180 4.739 4.556 0.004 0.000 0.253 470 H C -1.125 174.227 175.328 0.040 0.000 1.170 470 H CA -0.820 55.235 56.048 0.012 0.000 0.943 470 H CB 0.242 30.025 29.762 0.036 0.000 1.849 470 H HN -0.012 nan 8.280 nan 0.000 0.603 471 D N 0.455 120.916 120.400 0.101 0.000 2.414 471 D HA 0.004 4.646 4.640 0.004 0.000 0.242 471 D C -0.044 176.318 176.300 0.104 0.000 1.129 471 D CA 0.331 54.420 54.000 0.149 0.000 0.885 471 D CB 0.511 41.370 40.800 0.099 0.000 1.198 471 D HN 0.112 nan 8.370 nan 0.000 0.437 472 F N 2.333 122.325 119.950 0.069 0.000 2.420 472 F HA 0.327 4.856 4.527 0.004 0.000 0.352 472 F C 1.031 176.865 175.800 0.056 0.000 1.108 472 F CA -0.159 57.866 58.000 0.041 0.000 1.162 472 F CB 0.633 39.660 39.000 0.045 0.000 1.118 472 F HN -0.153 nan 8.300 nan 0.000 0.510 473 R N 2.194 122.799 120.500 0.176 0.000 2.621 473 R HA 0.492 4.834 4.340 0.004 0.000 0.284 473 R C -1.566 174.868 176.300 0.224 0.000 0.998 473 R CA -0.979 55.239 56.100 0.197 0.000 0.895 473 R CB 1.978 32.391 30.300 0.187 0.000 1.195 473 R HN 0.336 nan 8.270 nan 0.000 0.450 474 V N 3.320 123.346 119.914 0.185 0.000 2.368 474 V HA 0.106 4.228 4.120 0.004 0.000 0.266 474 V C 0.467 176.741 176.094 0.301 0.000 1.045 474 V CA -0.351 62.064 62.300 0.191 0.000 0.899 474 V CB 0.891 32.770 31.823 0.094 0.000 1.006 474 V HN 0.730 nan 8.190 nan 0.000 0.470 475 W N 2.441 123.796 121.300 0.091 0.000 2.519 475 W HA 0.026 4.688 4.660 0.004 0.000 0.266 475 W C 1.037 177.586 176.519 0.049 0.000 1.253 475 W CA -0.386 57.095 57.345 0.227 0.000 1.274 475 W CB -0.714 29.010 29.460 0.440 0.000 1.114 475 W HN 0.521 nan 8.180 nan 0.000 0.596 476 N N -0.029 118.677 118.700 0.010 0.000 2.479 476 N HA 0.008 4.751 4.740 0.004 0.000 0.257 476 N C 1.350 176.675 175.510 -0.309 0.000 1.232 476 N CA 0.884 53.609 53.050 -0.542 0.000 0.920 476 N CB 0.706 38.999 38.487 -0.324 0.000 1.105 476 N HN -0.107 nan 8.380 nan 0.000 0.444 477 S N 0.689 116.176 115.700 -0.355 0.000 2.414 477 S HA -0.019 4.453 4.470 0.004 0.000 0.227 477 S C 0.309 174.809 174.600 -0.167 0.000 1.022 477 S CA 0.596 58.695 58.200 -0.167 0.000 0.958 477 S CB 0.048 63.197 63.200 -0.084 0.000 0.797 477 S HN 0.644 nan 8.310 nan 0.000 0.493 478 Q N -0.500 119.180 119.800 -0.200 0.000 2.423 478 Q HA 0.525 4.867 4.340 0.004 0.000 0.278 478 Q C 0.286 176.142 176.000 -0.240 0.000 1.097 478 Q CA -0.526 55.154 55.803 -0.205 0.000 0.809 478 Q CB 2.060 30.720 28.738 -0.130 0.000 1.391 478 Q HN 0.111 nan 8.270 nan 0.000 0.428 479 L N 0.673 121.750 121.223 -0.244 0.000 2.079 479 L HA -0.053 4.290 4.340 0.004 0.000 0.210 479 L C 0.507 177.217 176.870 -0.267 0.000 1.081 479 L CA 1.385 56.093 54.840 -0.220 0.000 0.752 479 L CB -0.105 41.818 42.059 -0.228 0.000 0.896 479 L HN 0.503 nan 8.230 nan 0.000 0.433 480 I N -0.298 120.029 120.570 -0.405 0.000 2.418 480 I HA 0.368 4.540 4.170 0.004 0.000 0.287 480 I C -0.262 175.295 176.117 -0.932 0.000 1.008 480 I CA -0.281 60.623 61.300 -0.660 0.000 1.104 480 I CB 1.571 39.088 38.000 -0.805 0.000 1.264 480 I HN 0.040 nan 8.210 nan 0.000 0.438 481 R N 4.367 124.443 120.500 -0.708 0.000 2.680 481 R HA 0.450 4.792 4.340 0.004 0.000 0.269 481 R C -1.703 174.362 176.300 -0.392 0.000 1.026 481 R CA -1.043 54.747 56.100 -0.518 0.000 0.889 481 R CB 2.483 32.666 30.300 -0.195 0.000 1.241 481 R HN 0.407 nan 8.270 nan 0.000 0.463 482 Y N 0.517 120.843 120.300 0.044 0.000 2.304 482 Y HA 0.382 4.935 4.550 0.004 0.000 0.328 482 Y C 0.952 176.909 175.900 0.095 0.000 1.123 482 Y CA -0.626 57.552 58.100 0.129 0.000 1.218 482 Y CB 1.304 39.935 38.460 0.284 0.000 1.207 482 Y HN 0.612 nan 8.280 nan 0.000 0.495 483 A N 2.134 125.100 122.820 0.244 0.000 2.483 483 A HA 0.493 4.815 4.320 0.004 0.000 0.238 483 A C 0.537 178.032 177.584 -0.149 0.000 1.070 483 A CA 0.337 52.364 52.037 -0.017 0.000 0.770 483 A CB -0.245 18.754 19.000 -0.001 0.000 1.008 483 A HN 0.896 nan 8.150 nan 0.000 0.497 484 G N -0.015 108.588 108.800 -0.329 0.000 2.513 484 G HA2 0.579 4.542 3.960 0.004 0.000 0.317 484 G HA3 0.579 4.542 3.960 0.004 0.000 0.317 484 G C -1.343 173.307 174.900 -0.416 0.000 1.277 484 G CA -0.317 44.626 45.100 -0.262 0.000 0.955 484 G HN 0.559 nan 8.290 nan 0.000 0.484 485 Y N 0.947 121.263 120.300 0.027 0.000 2.326 485 Y HA 0.421 4.974 4.550 0.004 0.000 0.329 485 Y C 0.297 176.196 175.900 -0.001 0.000 0.973 485 Y CA -1.090 57.022 58.100 0.021 0.000 1.162 485 Y CB 2.549 41.021 38.460 0.020 0.000 1.147 485 Y HN 0.474 nan 8.280 nan 0.000 0.456 486 K N 3.614 124.090 120.400 0.126 0.000 2.276 486 K HA 0.243 4.566 4.320 0.004 0.000 0.285 486 K C -0.434 176.207 176.600 0.068 0.000 1.062 486 K CA -0.286 56.043 56.287 0.070 0.000 0.918 486 K CB 0.602 33.125 32.500 0.038 0.000 1.055 486 K HN 0.492 nan 8.250 nan 0.000 0.477 487 Q N 4.511 124.340 119.800 0.048 0.000 2.312 487 Q HA 0.178 4.520 4.340 0.004 0.000 0.236 487 Q C -1.714 174.295 176.000 0.015 0.000 0.965 487 Q CA -1.970 53.849 55.803 0.027 0.000 0.894 487 Q CB 0.504 29.251 28.738 0.014 0.000 1.225 487 Q HN 0.490 nan 8.270 nan 0.000 0.478 488 P HA -0.160 nan 4.420 nan 0.000 0.218 488 P C 0.484 177.785 177.300 0.001 0.000 1.148 488 P CA 1.346 64.447 63.100 0.002 0.000 0.822 488 P CB 0.153 31.851 31.700 -0.004 0.000 0.784 489 D N -1.641 118.759 120.400 0.000 0.000 2.363 489 D HA 0.038 4.680 4.640 0.004 0.000 0.226 489 D C 1.467 177.769 176.300 0.003 0.000 1.020 489 D CA 0.797 54.797 54.000 0.000 0.000 0.892 489 D CB -0.961 39.837 40.800 -0.003 0.000 0.900 489 D HN 0.241 nan 8.370 nan 0.000 0.531 490 G N -0.040 108.764 108.800 0.007 0.000 2.225 490 G HA2 -0.300 3.662 3.960 0.004 0.000 0.254 490 G HA3 -0.300 3.662 3.960 0.004 0.000 0.254 490 G C 0.456 175.362 174.900 0.010 0.000 0.988 490 G CA 0.484 45.590 45.100 0.009 0.000 0.625 490 G HN 0.891 nan 8.290 nan 0.000 0.527 491 S N -0.049 115.657 115.700 0.009 0.000 2.593 491 S HA 0.658 5.131 4.470 0.004 0.000 0.269 491 S C 0.115 174.724 174.600 0.015 0.000 1.334 491 S CA 0.775 58.980 58.200 0.009 0.000 1.015 491 S CB 1.791 64.995 63.200 0.006 0.000 0.912 491 S HN 0.659 nan 8.310 nan 0.000 0.541 492 T N 2.276 116.835 114.554 0.009 0.000 2.855 492 T HA 0.560 4.913 4.350 0.004 0.000 0.281 492 T C -0.787 173.920 174.700 0.012 0.000 1.007 492 T CA -0.578 61.530 62.100 0.014 0.000 1.009 492 T CB 1.166 70.026 68.868 -0.012 0.000 0.983 492 T HN 0.639 nan 8.240 nan 0.000 0.455 493 L N 2.780 124.041 121.223 0.063 0.000 2.329 493 L HA 0.783 5.126 4.340 0.004 0.000 0.279 493 L C 0.546 177.477 176.870 0.102 0.000 1.014 493 L CA 0.927 55.811 54.840 0.073 0.000 0.814 493 L CB 0.407 42.523 42.059 0.095 0.000 1.257 493 L HN 0.980 nan 8.230 nan 0.000 0.424 494 G N 3.735 112.524 108.800 -0.019 0.000 2.542 494 G HA2 -0.229 3.734 3.960 0.004 0.000 0.235 494 G HA3 -0.229 3.734 3.960 0.004 0.000 0.235 494 G C -0.788 173.864 174.900 -0.412 0.000 1.286 494 G CA 0.002 45.057 45.100 -0.076 0.000 0.904 494 G HN 0.906 nan 8.290 nan 0.000 0.577 495 D N 1.499 121.758 120.400 -0.234 0.000 2.365 495 D HA 0.512 5.155 4.640 0.004 0.000 0.237 495 D C -0.791 175.428 176.300 -0.135 0.000 1.190 495 D CA -1.937 51.890 54.000 -0.288 0.000 0.867 495 D CB 1.195 42.137 40.800 0.237 0.000 1.050 495 D HN 0.003 nan 8.370 nan 0.000 0.491 496 P HA -0.113 nan 4.420 nan 0.000 0.219 496 P C 0.934 178.234 177.300 -0.001 0.000 1.146 496 P CA 1.049 64.111 63.100 -0.064 0.000 0.808 496 P CB 0.218 31.886 31.700 -0.054 0.000 0.779 497 A N -0.472 122.371 122.820 0.039 0.000 2.070 497 A HA -0.155 4.168 4.320 0.004 0.000 0.220 497 A C 1.733 179.367 177.584 0.082 0.000 1.159 497 A CA 1.481 53.565 52.037 0.079 0.000 0.656 497 A CB -0.924 18.150 19.000 0.124 0.000 0.800 497 A HN 0.168 nan 8.150 nan 0.000 0.453 498 N N -0.506 118.234 118.700 0.067 0.000 2.203 498 N HA 0.112 4.854 4.740 0.004 0.000 0.207 498 N C 1.266 176.787 175.510 0.019 0.000 1.130 498 N CA 0.364 53.457 53.050 0.071 0.000 0.861 498 N CB 0.418 38.959 38.487 0.090 0.000 1.005 498 N HN 0.207 nan 8.380 nan 0.000 0.507 499 V N 1.349 121.254 119.914 -0.014 0.000 2.250 499 V HA -0.312 3.811 4.120 0.004 0.000 0.250 499 V C 2.620 178.678 176.094 -0.061 0.000 1.060 499 V CA 1.943 64.213 62.300 -0.050 0.000 1.030 499 V CB -0.478 31.331 31.823 -0.023 0.000 0.643 499 V HN 0.390 nan 8.190 nan 0.000 0.445 500 Q N -1.093 118.680 119.800 -0.045 0.000 2.050 500 Q HA -0.244 4.099 4.340 0.004 0.000 0.202 500 Q C 2.203 178.061 176.000 -0.236 0.000 0.980 500 Q CA 2.286 58.017 55.803 -0.120 0.000 0.840 500 Q CB -0.219 28.464 28.738 -0.092 0.000 0.898 500 Q HN 0.634 nan 8.270 nan 0.000 0.424 501 F N 1.038 120.785 119.950 -0.337 0.000 2.134 501 F HA -0.179 4.350 4.527 0.004 0.000 0.299 501 F C 2.149 177.808 175.800 -0.236 0.000 1.097 501 F CA 1.911 59.686 58.000 -0.375 0.000 1.264 501 F CB -0.508 38.348 39.000 -0.241 0.000 1.001 501 F HN 0.031 nan 8.300 nan 0.000 0.479 502 T N -0.027 114.423 114.554 -0.174 0.000 2.665 502 T HA -0.268 4.084 4.350 0.004 0.000 0.268 502 T C 1.739 176.332 174.700 -0.179 0.000 1.035 502 T CA 1.961 63.936 62.100 -0.208 0.000 1.151 502 T CB -0.412 68.335 68.868 -0.203 0.000 0.862 502 T HN 0.367 nan 8.240 nan 0.000 0.438 503 E N 0.279 120.380 120.200 -0.166 0.000 2.085 503 E HA -0.077 4.275 4.350 0.004 0.000 0.194 503 E C 2.142 178.638 176.600 -0.174 0.000 0.994 503 E CA 0.944 57.270 56.400 -0.122 0.000 0.801 503 E CB -0.262 29.372 29.700 -0.111 0.000 0.743 503 E HN 0.487 nan 8.360 nan 0.000 0.453 504 I N 0.262 120.652 120.570 -0.301 0.000 2.179 504 I HA -0.350 3.822 4.170 0.004 0.000 0.242 504 I C 2.374 178.308 176.117 -0.306 0.000 1.088 504 I CA 0.710 61.829 61.300 -0.301 0.000 1.357 504 I CB -0.280 37.496 38.000 -0.374 0.000 1.051 504 I HN 0.293 nan 8.210 nan 0.000 0.409 505 C N 0.836 119.852 119.300 -0.473 0.000 2.398 505 C HA -0.190 4.272 4.460 0.004 0.000 0.276 505 C C 2.735 177.709 174.990 -0.027 0.000 1.222 505 C CA 0.757 59.570 59.018 -0.342 0.000 1.746 505 C CB -0.937 26.493 27.740 -0.516 0.000 2.039 505 C HN 0.439 nan 8.230 nan 0.000 0.470 506 I N 0.162 120.769 120.570 0.061 0.000 2.226 506 I HA -0.276 3.896 4.170 0.004 0.000 0.245 506 I C 2.818 178.939 176.117 0.007 0.000 1.100 506 I CA 1.571 62.937 61.300 0.110 0.000 1.374 506 I CB -0.677 37.386 38.000 0.105 0.000 1.057 506 I HN 0.490 nan 8.210 nan 0.000 0.413 507 Q N 0.493 120.262 119.800 -0.052 0.000 2.124 507 Q HA -0.239 4.103 4.340 0.004 0.000 0.202 507 Q C 1.957 177.903 176.000 -0.090 0.000 0.977 507 Q CA 1.279 57.033 55.803 -0.081 0.000 0.850 507 Q CB 0.113 28.783 28.738 -0.113 0.000 0.901 507 Q HN 0.463 nan 8.270 nan 0.000 0.429 508 Q N -1.282 118.461 119.800 -0.095 0.000 2.482 508 Q HA 0.030 4.373 4.340 0.004 0.000 0.209 508 Q C 0.985 176.942 176.000 -0.071 0.000 0.961 508 Q CA 1.033 56.776 55.803 -0.099 0.000 0.945 508 Q CB 0.759 29.415 28.738 -0.137 0.000 1.012 508 Q HN 0.609 nan 8.270 nan 0.000 0.515 509 G N -0.369 108.414 108.800 -0.029 0.000 2.175 509 G HA2 -0.204 3.758 3.960 0.004 0.000 0.182 509 G HA3 -0.204 3.758 3.960 0.004 0.000 0.182 509 G C -0.533 174.397 174.900 0.050 0.000 1.003 509 G CA -0.297 44.794 45.100 -0.014 0.000 0.666 509 G HN 0.285 nan 8.290 nan 0.000 0.506 510 W N 3.325 124.558 121.300 -0.113 0.000 2.322 510 W HA 0.557 5.220 4.660 0.004 0.000 0.328 510 W C 0.519 177.011 176.519 -0.046 0.000 1.395 510 W CA -0.287 57.008 57.345 -0.084 0.000 1.267 510 W CB 0.473 29.881 29.460 -0.086 0.000 1.259 510 W HN 0.131 nan 8.180 nan 0.000 0.560 511 K N 5.988 126.108 120.400 -0.468 0.000 2.285 511 K HA 0.534 4.857 4.320 0.004 0.000 0.286 511 K C -0.077 175.907 176.600 -1.027 0.000 1.072 511 K CA -0.479 55.492 56.287 -0.527 0.000 0.913 511 K CB 0.699 33.007 32.500 -0.320 0.000 1.067 511 K HN 0.443 nan 8.250 nan 0.000 0.479 512 A N 4.725 127.054 122.820 -0.819 0.000 2.289 512 A HA 0.317 4.640 4.320 0.004 0.000 0.298 512 A C -1.693 175.578 177.584 -0.522 0.000 1.208 512 A CA -1.456 50.006 52.037 -0.958 0.000 0.845 512 A CB 0.364 19.189 19.000 -0.292 0.000 1.125 512 A HN 0.511 nan 8.150 nan 0.000 0.517 513 P HA -0.094 nan 4.420 nan 0.000 0.220 513 P C -0.011 177.141 177.300 -0.246 0.000 1.148 513 P CA 0.522 63.496 63.100 -0.209 0.000 0.803 513 P CB 0.014 31.686 31.700 -0.047 0.000 0.782 514 R N -1.692 118.561 120.500 -0.411 0.000 3.336 514 R HA -0.107 4.235 4.340 0.004 0.000 0.260 514 R C 0.676 176.739 176.300 -0.395 0.000 1.032 514 R CA 0.225 55.801 56.100 -0.873 0.000 0.693 514 R CB -2.483 27.372 30.300 -0.742 0.000 1.134 514 R HN 0.343 nan 8.270 nan 0.000 0.433 515 G N -0.636 108.114 108.800 -0.084 0.000 2.705 515 G HA2 0.385 4.348 3.960 0.004 0.000 0.299 515 G HA3 0.385 4.348 3.960 0.004 0.000 0.299 515 G C 0.316 175.281 174.900 0.109 0.000 1.315 515 G CA -0.606 44.511 45.100 0.029 0.000 1.045 515 G HN 0.208 nan 8.290 nan 0.000 0.517 516 R N -1.476 119.030 120.500 0.009 0.000 2.153 516 R HA 0.140 4.483 4.340 0.004 0.000 0.218 516 R C -0.034 175.957 176.300 -0.515 0.000 1.072 516 R CA 0.787 56.757 56.100 -0.215 0.000 0.990 516 R CB -0.090 30.009 30.300 -0.335 0.000 0.889 516 R HN 0.378 nan 8.270 nan 0.000 0.452 517 F N 0.974 120.958 119.950 0.056 0.000 2.566 517 F HA 0.265 4.794 4.527 0.004 0.000 0.347 517 F C -1.093 174.804 175.800 0.162 0.000 1.515 517 F CA -1.151 56.717 58.000 -0.220 0.000 1.103 517 F CB 0.888 39.521 39.000 -0.611 0.000 1.385 517 F HN -0.222 nan 8.300 nan 0.000 0.560 518 D N 1.660 122.346 120.400 0.475 0.000 2.295 518 D HA 0.179 4.821 4.640 0.004 0.000 0.248 518 D C 0.226 176.856 176.300 0.550 0.000 1.154 518 D CA 0.001 54.315 54.000 0.523 0.000 0.857 518 D CB 2.303 43.470 40.800 0.612 0.000 1.117 518 D HN -0.030 nan 8.370 nan 0.000 0.468 519 V N 3.687 123.863 119.914 0.436 0.000 2.529 519 V HA -0.028 4.094 4.120 0.004 0.000 0.292 519 V C 1.013 177.156 176.094 0.083 0.000 1.028 519 V CA -0.179 62.233 62.300 0.188 0.000 1.074 519 V CB 0.178 32.063 31.823 0.104 0.000 0.958 519 V HN 0.359 nan 8.190 nan 0.000 0.481 520 L N 8.455 129.616 121.223 -0.102 0.000 2.464 520 L HA 0.293 4.635 4.340 0.004 0.000 0.264 520 L C -1.688 174.982 176.870 -0.333 0.000 1.199 520 L CA -1.317 53.307 54.840 -0.358 0.000 0.818 520 L CB 0.616 42.553 42.059 -0.203 0.000 1.102 520 L HN 0.490 nan 8.230 nan 0.000 0.473 521 P HA 0.177 nan 4.420 nan 0.000 0.276 521 P C -0.991 176.239 177.300 -0.117 0.000 1.252 521 P CA -0.457 62.444 63.100 -0.333 0.000 0.802 521 P CB 0.740 32.101 31.700 -0.565 0.000 1.035 522 L N 1.258 122.492 121.223 0.020 0.000 2.349 522 L HA 0.298 4.641 4.340 0.004 0.000 0.275 522 L C 0.393 177.331 176.870 0.114 0.000 1.115 522 L CA -0.709 54.205 54.840 0.124 0.000 0.820 522 L CB 0.427 42.617 42.059 0.219 0.000 1.135 522 L HN 0.243 nan 8.230 nan 0.000 0.445 523 L N 5.506 126.830 121.223 0.168 0.000 2.319 523 L HA 0.561 4.904 4.340 0.004 0.000 0.281 523 L C -0.971 175.906 176.870 0.012 0.000 1.005 523 L CA -0.071 54.787 54.840 0.030 0.000 0.828 523 L CB 1.131 43.225 42.059 0.058 0.000 1.227 523 L HN 0.385 nan 8.230 nan 0.000 0.415 524 L N 4.824 126.010 121.223 -0.061 0.000 2.381 524 L HA 0.560 4.902 4.340 0.004 0.000 0.274 524 L C -0.576 176.201 176.870 -0.156 0.000 0.988 524 L CA -0.542 54.284 54.840 -0.024 0.000 0.824 524 L CB 2.024 44.133 42.059 0.083 0.000 1.263 524 L HN 0.599 nan 8.230 nan 0.000 0.410 525 Q N 2.925 122.645 119.800 -0.133 0.000 2.348 525 Q HA 0.731 5.074 4.340 0.004 0.000 0.265 525 Q C -1.302 174.556 176.000 -0.237 0.000 0.998 525 Q CA -0.558 55.136 55.803 -0.182 0.000 0.831 525 Q CB 2.064 30.797 28.738 -0.008 0.000 1.251 525 Q HN 0.765 nan 8.270 nan 0.000 0.456 526 A N 4.327 126.934 122.820 -0.355 0.000 2.318 526 A HA 0.382 4.705 4.320 0.004 0.000 0.324 526 A C 0.173 177.279 177.584 -0.796 0.000 1.170 526 A CA -0.367 51.206 52.037 -0.774 0.000 0.810 526 A CB 0.699 19.454 19.000 -0.408 0.000 1.198 526 A HN 1.113 nan 8.150 nan 0.000 0.484 527 N N 1.112 119.007 118.700 -1.342 0.000 2.747 527 N HA -0.244 4.498 4.740 0.004 0.000 0.249 527 N C 0.988 176.384 175.510 -0.190 0.000 1.107 527 N CA 1.445 54.177 53.050 -0.531 0.000 0.707 527 N CB -0.727 37.621 38.487 -0.231 0.000 1.054 527 N HN 2.260 nan 8.380 nan 0.000 0.555 528 G N -1.174 107.504 108.800 -0.202 0.000 2.184 528 G HA2 -0.320 3.642 3.960 0.004 0.000 0.264 528 G HA3 -0.320 3.642 3.960 0.004 0.000 0.264 528 G C 0.143 175.010 174.900 -0.055 0.000 0.975 528 G CA 0.513 45.542 45.100 -0.119 0.000 0.642 528 G HN 0.572 nan 8.290 nan 0.000 0.536 529 N N 1.321 119.960 118.700 -0.102 0.000 2.399 529 N HA 0.286 5.029 4.740 0.004 0.000 0.250 529 N C 0.010 175.454 175.510 -0.110 0.000 1.272 529 N CA -0.217 52.792 53.050 -0.068 0.000 0.928 529 N CB 0.318 38.752 38.487 -0.088 0.000 1.158 529 N HN 0.184 nan 8.380 nan 0.000 0.463 530 D N 1.304 121.642 120.400 -0.102 0.000 2.472 530 D HA 0.078 4.721 4.640 0.004 0.000 0.237 530 D C -1.804 174.243 176.300 -0.422 0.000 1.141 530 D CA -0.302 53.508 54.000 -0.316 0.000 0.875 530 D CB 0.150 40.931 40.800 -0.032 0.000 1.192 530 D HN 0.296 nan 8.370 nan 0.000 0.450 531 P HA 0.217 nan 4.420 nan 0.000 0.276 531 P C -0.757 176.279 177.300 -0.440 0.000 1.252 531 P CA -0.397 62.297 63.100 -0.677 0.000 0.802 531 P CB 1.209 32.093 31.700 -1.360 0.000 1.035 532 E N 0.312 120.305 120.200 -0.345 0.000 2.266 532 E HA 0.446 4.799 4.350 0.004 0.000 0.268 532 E C -0.633 175.626 176.600 -0.568 0.000 0.879 532 E CA -0.942 55.210 56.400 -0.413 0.000 0.762 532 E CB 1.777 31.241 29.700 -0.392 0.000 1.199 532 E HN 0.341 nan 8.360 nan 0.000 0.422 533 L N 2.821 123.626 121.223 -0.697 0.000 2.326 533 L HA 0.461 4.803 4.340 0.004 0.000 0.278 533 L C -0.888 175.352 176.870 -1.051 0.000 1.092 533 L CA -0.073 54.400 54.840 -0.611 0.000 0.810 533 L CB 0.229 42.070 42.059 -0.362 0.000 1.153 533 L HN 0.451 nan 8.230 nan 0.000 0.439 534 F N 0.696 120.455 119.950 -0.318 0.000 2.608 534 F HA 0.327 4.856 4.527 0.004 0.000 0.309 534 F C -0.196 175.430 175.800 -0.290 0.000 1.103 534 F CA -0.686 57.008 58.000 -0.509 0.000 0.954 534 F CB 1.774 40.141 39.000 -1.054 0.000 1.267 534 F HN 0.329 nan 8.300 nan 0.000 0.444 535 Q N 3.372 123.155 119.800 -0.028 0.000 2.340 535 Q HA 0.530 4.873 4.340 0.004 0.000 0.259 535 Q C -0.680 175.485 176.000 0.275 0.000 0.964 535 Q CA -0.605 55.270 55.803 0.121 0.000 0.900 535 Q CB 1.053 29.879 28.738 0.146 0.000 1.228 535 Q HN 0.686 nan 8.270 nan 0.000 0.449 536 I N 6.574 127.324 120.570 0.301 0.000 2.752 536 I HA 0.004 4.177 4.170 0.004 0.000 0.289 536 I C -1.917 174.331 176.117 0.219 0.000 1.197 536 I CA -1.488 59.995 61.300 0.305 0.000 1.432 536 I CB 0.281 38.366 38.000 0.141 0.000 1.359 536 I HN 0.484 nan 8.210 nan 0.000 0.571 537 P HA 0.036 nan 4.420 nan 0.000 0.263 537 P C -2.016 175.345 177.300 0.100 0.000 1.195 537 P CA -0.882 62.303 63.100 0.141 0.000 0.762 537 P CB 0.147 31.910 31.700 0.104 0.000 0.799 538 P HA -0.171 nan 4.420 nan 0.000 0.220 538 P C 1.225 178.565 177.300 0.067 0.000 1.148 538 P CA 1.221 64.375 63.100 0.089 0.000 0.803 538 P CB -0.186 31.571 31.700 0.096 0.000 0.782 539 E N -0.280 119.955 120.200 0.058 0.000 2.409 539 E HA -0.118 4.235 4.350 0.004 0.000 0.198 539 E C 1.291 177.911 176.600 0.034 0.000 1.024 539 E CA 0.844 57.269 56.400 0.042 0.000 0.861 539 E CB -0.810 28.912 29.700 0.037 0.000 0.788 539 E HN 0.205 nan 8.360 nan 0.000 0.521 540 L N 0.920 122.164 121.223 0.036 0.000 2.509 540 L HA 0.093 4.435 4.340 0.004 0.000 0.222 540 L C 0.614 177.501 176.870 0.029 0.000 1.123 540 L CA 0.366 55.221 54.840 0.025 0.000 0.856 540 L CB 0.448 42.513 42.059 0.010 0.000 0.985 540 L HN -0.106 nan 8.230 nan 0.000 0.456 541 V N 1.646 121.583 119.914 0.037 0.000 2.322 541 V HA 0.166 4.288 4.120 0.004 0.000 0.258 541 V C 0.029 176.156 176.094 0.055 0.000 1.074 541 V CA -0.716 61.606 62.300 0.038 0.000 0.909 541 V CB 0.928 32.772 31.823 0.034 0.000 1.090 541 V HN -0.007 nan 8.190 nan 0.000 0.486 542 L N 5.893 127.153 121.223 0.061 0.000 2.360 542 L HA 0.430 4.773 4.340 0.004 0.000 0.276 542 L C 0.206 177.118 176.870 0.071 0.000 1.121 542 L CA 0.754 55.624 54.840 0.049 0.000 0.845 542 L CB 0.433 42.515 42.059 0.038 0.000 1.143 542 L HN 0.642 nan 8.230 nan 0.000 0.452 543 E N 3.476 123.696 120.200 0.033 0.000 2.277 543 E HA 0.590 4.942 4.350 0.004 0.000 0.266 543 E C -1.448 175.103 176.600 -0.083 0.000 0.901 543 E CA -0.996 55.422 56.400 0.031 0.000 0.782 543 E CB 2.555 32.301 29.700 0.077 0.000 1.228 543 E HN 0.349 nan 8.360 nan 0.000 0.424 544 V N 3.348 123.180 119.914 -0.136 0.000 2.407 544 V HA 0.304 4.427 4.120 0.004 0.000 0.291 544 V C -2.314 173.743 176.094 -0.063 0.000 1.018 544 V CA -1.960 60.206 62.300 -0.223 0.000 0.842 544 V CB 1.416 32.861 31.823 -0.630 0.000 0.996 544 V HN 0.547 nan 8.190 nan 0.000 0.426 545 P HA 0.270 nan 4.420 nan 0.000 0.271 545 P C -0.854 176.491 177.300 0.076 0.000 1.216 545 P CA -0.146 62.957 63.100 0.005 0.000 0.776 545 P CB 0.952 32.654 31.700 0.003 0.000 0.881 546 I N 4.179 124.840 120.570 0.152 0.000 2.331 546 I HA 0.363 4.535 4.170 0.004 0.000 0.292 546 I C 1.135 177.446 176.117 0.323 0.000 0.998 546 I CA -0.400 61.055 61.300 0.258 0.000 1.267 546 I CB 0.447 38.683 38.000 0.394 0.000 1.386 546 I HN 0.456 nan 8.210 nan 0.000 0.476 547 R N 5.165 125.816 120.500 0.250 0.000 2.888 547 R HA 0.529 4.871 4.340 0.004 0.000 0.264 547 R C -1.262 175.112 176.300 0.122 0.000 1.045 547 R CA -0.673 55.592 56.100 0.274 0.000 0.962 547 R CB 2.173 32.608 30.300 0.225 0.000 1.210 547 R HN 0.613 nan 8.270 nan 0.000 0.479 548 H N 1.483 120.493 119.070 -0.101 0.000 2.492 548 H HA 0.314 4.872 4.556 0.004 0.000 0.345 548 H C -1.801 173.265 175.328 -0.437 0.000 1.136 548 H CA -2.077 53.745 56.048 -0.376 0.000 1.202 548 H CB 2.537 31.985 29.762 -0.523 0.000 1.524 548 H HN 0.330 nan 8.280 nan 0.000 0.506 549 P HA -0.055 nan 4.420 nan 0.000 0.220 549 P C 0.387 177.382 177.300 -0.509 0.000 1.148 549 P CA 1.248 63.639 63.100 -1.182 0.000 0.803 549 P CB 0.751 31.576 31.700 -1.457 0.000 0.782 550 K N -1.923 118.283 120.400 -0.323 0.000 2.436 550 K HA 0.194 4.516 4.320 0.004 0.000 0.198 550 K C 0.569 177.099 176.600 -0.117 0.000 1.174 550 K CA 0.004 56.145 56.287 -0.242 0.000 0.951 550 K CB 0.328 32.590 32.500 -0.397 0.000 1.040 550 K HN 0.095 nan 8.250 nan 0.000 0.536 551 F N 2.236 122.151 119.950 -0.058 0.000 2.334 551 F HA 0.061 4.590 4.527 0.004 0.000 0.365 551 F C 1.078 176.599 175.800 -0.464 0.000 1.124 551 F CA -0.875 56.796 58.000 -0.549 0.000 1.166 551 F CB 0.901 39.142 39.000 -1.265 0.000 1.355 551 F HN 0.035 nan 8.300 nan 0.000 0.532 552 D N 4.487 124.844 120.400 -0.071 0.000 2.218 552 D HA -0.208 4.434 4.640 0.004 0.000 0.204 552 D C 1.938 178.277 176.300 0.066 0.000 0.976 552 D CA 1.371 55.386 54.000 0.024 0.000 0.853 552 D CB 0.058 40.913 40.800 0.092 0.000 0.939 552 D HN 0.638 nan 8.370 nan 0.000 0.481 553 W N -0.772 120.630 121.300 0.170 0.000 2.800 553 W HA 0.010 4.673 4.660 0.004 0.000 0.249 553 W C 1.295 177.879 176.519 0.108 0.000 1.294 553 W CA -0.513 56.888 57.345 0.093 0.000 1.402 553 W CB -1.238 28.227 29.460 0.008 0.000 1.126 553 W HN -0.075 nan 8.180 nan 0.000 0.652 554 F N 3.778 123.629 119.950 -0.166 0.000 2.126 554 F HA -0.257 4.272 4.527 0.004 0.000 0.299 554 F C 2.696 178.563 175.800 0.112 0.000 1.096 554 F CA 3.207 61.177 58.000 -0.050 0.000 1.255 554 F CB -0.159 38.729 39.000 -0.187 0.000 0.997 554 F HN -0.144 nan 8.300 nan 0.000 0.479 555 K N -0.481 120.090 120.400 0.286 0.000 2.103 555 K HA -0.204 4.119 4.320 0.004 0.000 0.207 555 K C 1.341 178.017 176.600 0.128 0.000 1.048 555 K CA 1.993 58.403 56.287 0.206 0.000 0.930 555 K CB -0.694 31.905 32.500 0.166 0.000 0.716 555 K HN 0.224 nan 8.250 nan 0.000 0.444 556 D N 1.262 121.741 120.400 0.132 0.000 2.348 556 D HA -0.045 4.597 4.640 0.004 0.000 0.216 556 D C 1.831 178.162 176.300 0.051 0.000 0.970 556 D CA 0.660 54.718 54.000 0.097 0.000 0.889 556 D CB 0.008 40.878 40.800 0.116 0.000 0.912 556 D HN 0.291 nan 8.370 nan 0.000 0.524 557 L N 0.154 121.379 121.223 0.003 0.000 2.265 557 L HA -0.060 4.282 4.340 0.004 0.000 0.215 557 L C 1.726 178.596 176.870 -0.001 0.000 1.117 557 L CA 0.925 55.727 54.840 -0.063 0.000 0.782 557 L CB -0.558 41.353 42.059 -0.246 0.000 0.914 557 L HN 0.122 nan 8.230 nan 0.000 0.441 558 G N 0.259 109.079 108.800 0.034 0.000 2.147 558 G HA2 -0.269 3.693 3.960 0.004 0.000 0.244 558 G HA3 -0.269 3.693 3.960 0.004 0.000 0.244 558 G C 0.120 175.071 174.900 0.086 0.000 1.005 558 G CA -0.186 44.963 45.100 0.082 0.000 0.713 558 G HN 0.232 nan 8.290 nan 0.000 0.515 559 L N 0.054 121.281 121.223 0.006 0.000 2.371 559 L HA 0.637 4.979 4.340 0.004 0.000 0.272 559 L C 0.767 177.529 176.870 -0.180 0.000 1.124 559 L CA -0.150 54.634 54.840 -0.093 0.000 0.816 559 L CB 1.123 43.091 42.059 -0.151 0.000 1.129 559 L HN 0.485 nan 8.230 nan 0.000 0.448 560 K N 1.732 121.821 120.400 -0.518 0.000 2.495 560 K HA 0.569 4.892 4.320 0.004 0.000 0.268 560 K C -1.770 174.854 176.600 0.041 0.000 1.008 560 K CA -1.044 55.086 56.287 -0.261 0.000 0.882 560 K CB 2.495 34.758 32.500 -0.394 0.000 1.443 560 K HN 0.531 nan 8.250 nan 0.000 0.447 561 W N 1.820 123.125 121.300 0.008 0.000 3.075 561 W HA 0.349 5.011 4.660 0.005 0.000 0.334 561 W C -1.304 175.334 176.519 0.198 0.000 1.243 561 W CA -0.880 56.556 57.345 0.150 0.000 1.170 561 W CB 1.829 31.281 29.460 -0.013 0.000 1.452 561 W HN 0.716 nan 8.180 nan 0.000 0.572 562 Y N 0.277 120.553 120.300 -0.040 0.000 2.301 562 Y HA 0.560 5.113 4.550 0.004 0.000 0.325 562 Y C 0.978 177.115 175.900 0.395 0.000 1.203 562 Y CA -0.075 58.058 58.100 0.055 0.000 1.255 562 Y CB 0.418 38.766 38.460 -0.187 0.000 1.232 562 Y HN 0.448 nan 8.280 nan 0.000 0.501 563 G N 1.907 110.964 108.800 0.429 0.000 2.464 563 G HA2 -0.061 3.901 3.960 0.004 0.000 0.217 563 G HA3 -0.061 3.901 3.960 0.004 0.000 0.217 563 G C -0.197 175.069 174.900 0.609 0.000 1.138 563 G CA 0.161 45.568 45.100 0.512 0.000 0.793 563 G HN 0.569 nan 8.290 nan 0.000 0.539 564 L N 2.468 124.007 121.223 0.526 0.000 2.277 564 L HA 0.490 4.833 4.340 0.004 0.000 0.284 564 L C -2.369 174.661 176.870 0.267 0.000 1.028 564 L CA -2.657 52.378 54.840 0.325 0.000 0.835 564 L CB 1.729 43.913 42.059 0.207 0.000 1.215 564 L HN -0.183 nan 8.230 nan 0.000 0.425 565 P HA 0.357 nan 4.420 nan 0.000 0.287 565 P C -1.393 175.809 177.300 -0.165 0.000 1.294 565 P CA -0.334 62.633 63.100 -0.221 0.000 0.776 565 P CB 1.464 32.659 31.700 -0.841 0.000 0.889 566 A N 4.281 127.004 122.820 -0.163 0.000 2.651 566 A HA 0.389 4.712 4.320 0.004 0.000 0.290 566 A C -0.411 176.919 177.584 -0.424 0.000 1.185 566 A CA -0.615 51.249 52.037 -0.289 0.000 0.746 566 A CB 0.658 19.509 19.000 -0.248 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.743 122.226 119.914 -0.718 0.000 2.521 567 V HA 0.244 4.366 4.120 0.004 0.000 0.286 567 V C 1.248 176.886 176.094 -0.761 0.000 1.034 567 V CA 1.217 63.050 62.300 -0.778 0.000 1.045 567 V CB 1.082 32.329 31.823 -0.959 0.000 0.974 567 V HN 1.070 nan 8.190 nan 0.000 0.480 568 S N 1.829 117.296 115.700 -0.389 0.000 2.666 568 S HA 0.049 4.522 4.470 0.004 0.000 0.239 568 S C 0.862 175.406 174.600 -0.093 0.000 1.031 568 S CA -0.033 58.035 58.200 -0.221 0.000 1.015 568 S CB -0.071 63.036 63.200 -0.154 0.000 0.981 568 S HN 0.808 nan 8.310 nan 0.000 0.547 569 N N 1.132 119.777 118.700 -0.092 0.000 2.214 569 N HA 0.301 5.044 4.740 0.004 0.000 0.214 569 N C 0.027 175.556 175.510 0.031 0.000 1.132 569 N CA -0.262 52.774 53.050 -0.023 0.000 0.856 569 N CB -0.276 38.192 38.487 -0.032 0.000 1.020 569 N HN 0.379 nan 8.380 nan 0.000 0.509 570 M N 0.313 119.948 119.600 0.059 0.000 2.494 570 M HA 0.382 4.864 4.480 0.004 0.000 0.300 570 M C -0.533 175.881 176.300 0.190 0.000 1.189 570 M CA -0.931 54.442 55.300 0.121 0.000 0.982 570 M CB 2.013 34.700 32.600 0.144 0.000 1.534 570 M HN 0.036 nan 8.290 nan 0.000 0.488 571 L N 2.159 123.491 121.223 0.182 0.000 2.341 571 L HA 0.560 4.902 4.340 0.004 0.000 0.278 571 L C -1.598 175.393 176.870 0.200 0.000 1.005 571 L CA -0.998 53.948 54.840 0.176 0.000 0.818 571 L CB 1.445 43.559 42.059 0.091 0.000 1.259 571 L HN 0.569 nan 8.230 nan 0.000 0.418 572 L N 4.844 126.190 121.223 0.205 0.000 2.265 572 L HA 0.446 4.789 4.340 0.004 0.000 0.289 572 L C -0.429 176.471 176.870 0.049 0.000 1.033 572 L CA 0.172 55.028 54.840 0.026 0.000 0.814 572 L CB 1.333 43.407 42.059 0.025 0.000 1.203 572 L HN 0.713 nan 8.230 nan 0.000 0.423 573 E N 5.862 126.010 120.200 -0.087 0.000 2.156 573 E HA 0.553 4.906 4.350 0.004 0.000 0.279 573 E C -1.417 175.106 176.600 -0.130 0.000 0.965 573 E CA -0.459 55.903 56.400 -0.063 0.000 0.789 573 E CB 0.904 30.563 29.700 -0.068 0.000 1.098 573 E HN 0.727 nan 8.360 nan 0.000 0.397 574 I N 3.886 124.381 120.570 -0.125 0.000 2.500 574 I HA 0.307 4.479 4.170 0.004 0.000 0.286 574 I C 0.601 176.460 176.117 -0.430 0.000 1.063 574 I CA -0.739 60.346 61.300 -0.358 0.000 1.062 574 I CB 2.031 39.794 38.000 -0.396 0.000 1.223 574 I HN 0.890 nan 8.210 nan 0.000 0.435 575 G N 4.125 112.638 108.800 -0.479 0.000 2.321 575 G HA2 -0.126 3.836 3.960 0.004 0.000 0.287 575 G HA3 -0.126 3.836 3.960 0.004 0.000 0.287 575 G C 1.032 175.972 174.900 0.066 0.000 1.018 575 G CA 0.778 45.811 45.100 -0.110 0.000 0.855 575 G HN 1.602 nan 8.290 nan 0.000 0.507 576 G N -2.071 106.723 108.800 -0.010 0.000 2.225 576 G HA2 -0.234 3.728 3.960 0.004 0.000 0.254 576 G HA3 -0.234 3.728 3.960 0.004 0.000 0.254 576 G C 0.519 175.386 174.900 -0.055 0.000 0.988 576 G CA 0.536 45.642 45.100 0.010 0.000 0.625 576 G HN 1.331 nan 8.290 nan 0.000 0.527 577 L N 0.765 121.902 121.223 -0.144 0.000 2.395 577 L HA 0.566 4.908 4.340 0.004 0.000 0.269 577 L C 0.329 177.018 176.870 -0.302 0.000 1.133 577 L CA -0.424 54.235 54.840 -0.302 0.000 0.812 577 L CB 0.934 42.689 42.059 -0.506 0.000 1.125 577 L HN 0.154 nan 8.230 nan 0.000 0.452 578 E N 2.688 122.648 120.200 -0.401 0.000 2.141 578 E HA 0.303 4.656 4.350 0.004 0.000 0.259 578 E C -1.448 174.924 176.600 -0.379 0.000 0.883 578 E CA -0.335 55.909 56.400 -0.259 0.000 0.744 578 E CB 1.169 30.787 29.700 -0.136 0.000 1.150 578 E HN 0.285 nan 8.360 nan 0.000 0.420 579 F N 2.029 121.954 119.950 -0.041 0.000 2.351 579 F HA 0.074 4.604 4.527 0.004 0.000 0.362 579 F C 1.662 177.501 175.800 0.066 0.000 1.131 579 F CA -0.485 57.517 58.000 0.003 0.000 1.187 579 F CB 0.824 39.811 39.000 -0.023 0.000 1.434 579 F HN 0.386 nan 8.300 nan 0.000 0.553 580 S N 1.167 116.978 115.700 0.184 0.000 2.515 580 S HA 0.203 4.676 4.470 0.004 0.000 0.231 580 S C 0.815 175.544 174.600 0.216 0.000 0.987 580 S CA 0.259 58.559 58.200 0.167 0.000 0.936 580 S CB -0.009 63.264 63.200 0.120 0.000 0.766 580 S HN 0.484 nan 8.310 nan 0.000 0.528 581 A N 0.870 123.869 122.820 0.300 0.000 2.340 581 A HA 0.605 4.928 4.320 0.004 0.000 0.297 581 A C -0.075 177.755 177.584 0.411 0.000 1.195 581 A CA -0.605 51.642 52.037 0.351 0.000 0.769 581 A CB 0.395 19.628 19.000 0.388 0.000 1.163 581 A HN 1.044 nan 8.150 nan 0.000 0.472 582 C N 0.592 120.088 119.300 0.326 0.000 3.090 582 C HA 0.428 4.891 4.460 0.004 0.000 0.227 582 C C -2.863 172.291 174.990 0.273 0.000 1.753 582 C CA -1.658 57.529 59.018 0.282 0.000 1.152 582 C CB -0.452 27.478 27.740 0.317 0.000 2.036 582 C HN 0.557 nan 8.230 nan 0.000 0.610 583 P HA 0.278 nan 4.420 nan 0.000 0.265 583 P C -0.555 176.783 177.300 0.062 0.000 1.193 583 P CA 1.081 64.153 63.100 -0.047 0.000 0.765 583 P CB 0.308 31.953 31.700 -0.091 0.000 0.823 584 F N -0.192 119.704 119.950 -0.090 0.000 2.588 584 F HA 0.783 5.313 4.527 0.004 0.000 0.314 584 F C -0.551 175.166 175.800 -0.137 0.000 1.069 584 F CA -1.188 56.765 58.000 -0.079 0.000 0.931 584 F CB 1.587 40.400 39.000 -0.311 0.000 1.260 584 F HN 0.364 nan 8.300 nan 0.000 0.465 585 S N 0.044 115.805 115.700 0.103 0.000 2.564 585 S HA 0.949 5.421 4.470 0.004 0.000 0.274 585 S C -0.640 173.924 174.600 -0.061 0.000 1.124 585 S CA -0.220 57.980 58.200 0.000 0.000 0.869 585 S CB 1.525 64.807 63.200 0.136 0.000 1.105 585 S HN 1.392 nan 8.310 nan 0.000 0.472 586 G N -0.033 108.687 108.800 -0.134 0.000 3.382 586 G HA2 0.732 4.695 3.960 0.004 0.000 0.183 586 G HA3 0.732 4.695 3.960 0.004 0.000 0.183 586 G C -1.495 173.431 174.900 0.045 0.000 1.246 586 G CA -0.361 44.608 45.100 -0.218 0.000 0.828 586 G HN 1.062 nan 8.290 nan 0.000 0.728 587 W N -1.540 119.763 121.300 0.004 0.000 3.062 587 W HA 0.795 5.457 4.660 0.004 0.000 0.336 587 W C -1.488 175.020 176.519 -0.018 0.000 1.224 587 W CA -2.121 55.237 57.345 0.022 0.000 1.159 587 W CB 0.456 29.978 29.460 0.103 0.000 1.454 587 W HN 0.428 nan 8.180 nan 0.000 0.569 588 Y N 2.408 122.894 120.300 0.310 0.000 2.397 588 Y HA 0.218 4.771 4.550 0.004 0.000 0.335 588 Y C 1.040 177.001 175.900 0.101 0.000 1.213 588 Y CA -0.415 57.743 58.100 0.097 0.000 1.391 588 Y CB 1.068 39.483 38.460 -0.076 0.000 1.293 588 Y HN 0.369 nan 8.280 nan 0.000 0.557 589 M N 2.490 122.230 119.600 0.233 0.000 2.216 589 M HA 0.244 4.727 4.480 0.004 0.000 0.356 589 M C 1.256 177.555 176.300 -0.002 0.000 1.205 589 M CA 0.213 55.585 55.300 0.121 0.000 1.122 589 M CB 1.019 33.666 32.600 0.079 0.000 1.571 589 M HN 0.926 nan 8.290 nan 0.000 0.464 590 G N 1.347 110.107 108.800 -0.067 0.000 2.505 590 G HA2 -0.296 3.667 3.960 0.004 0.000 0.220 590 G HA3 -0.296 3.667 3.960 0.004 0.000 0.220 590 G C 1.199 175.954 174.900 -0.242 0.000 1.145 590 G CA 1.656 46.634 45.100 -0.203 0.000 0.761 590 G HN 0.881 nan 8.290 nan 0.000 0.571 591 T N -0.688 113.767 114.554 -0.165 0.000 2.849 591 T HA -0.070 4.282 4.350 0.004 0.000 0.270 591 T C 1.934 176.481 174.700 -0.255 0.000 1.066 591 T CA 1.679 63.643 62.100 -0.227 0.000 1.130 591 T CB -0.321 68.387 68.868 -0.267 0.000 0.864 591 T HN 0.541 nan 8.240 nan 0.000 0.481 592 E N 0.958 121.025 120.200 -0.222 0.000 2.118 592 E HA -0.059 4.294 4.350 0.004 0.000 0.195 592 E C 2.070 178.387 176.600 -0.471 0.000 0.992 592 E CA 1.471 57.742 56.400 -0.215 0.000 0.804 592 E CB -0.350 29.366 29.700 0.027 0.000 0.741 592 E HN 0.625 nan 8.360 nan 0.000 0.458 593 I N 0.089 120.210 120.570 -0.749 0.000 2.296 593 I HA -0.041 4.131 4.170 0.004 0.000 0.242 593 I C 2.571 178.134 176.117 -0.924 0.000 1.087 593 I CA 0.986 61.570 61.300 -1.194 0.000 1.393 593 I CB -0.430 36.682 38.000 -1.480 0.000 1.093 593 I HN 0.083 nan 8.210 nan 0.000 0.421 594 G N 0.512 108.991 108.800 -0.534 0.000 2.421 594 G HA2 -0.072 3.890 3.960 0.004 0.000 0.217 594 G HA3 -0.072 3.890 3.960 0.004 0.000 0.217 594 G C 1.599 176.440 174.900 -0.098 0.000 1.143 594 G CA 0.744 45.721 45.100 -0.204 0.000 0.784 594 G HN 0.202 nan 8.290 nan 0.000 0.541 595 V N 0.414 120.224 119.914 -0.173 0.000 2.326 595 V HA 0.054 4.176 4.120 0.004 0.000 0.238 595 V C 2.802 178.830 176.094 -0.109 0.000 1.038 595 V CA 1.027 63.253 62.300 -0.123 0.000 1.032 595 V CB -0.320 31.403 31.823 -0.166 0.000 0.675 595 V HN 0.116 nan 8.190 nan 0.000 0.467 596 R N 0.898 121.299 120.500 -0.165 0.000 2.052 596 R HA 0.033 4.376 4.340 0.004 0.000 0.226 596 R C 2.063 178.313 176.300 -0.083 0.000 1.145 596 R CA 1.200 57.228 56.100 -0.120 0.000 0.952 596 R CB -1.294 28.926 30.300 -0.132 0.000 0.847 596 R HN 0.469 nan 8.270 nan 0.000 0.431 597 N N 0.543 119.108 118.700 -0.225 0.000 2.166 597 N HA -0.133 4.609 4.740 0.004 0.000 0.186 597 N C 1.927 177.502 175.510 0.109 0.000 1.019 597 N CA 1.278 54.214 53.050 -0.190 0.000 0.856 597 N CB -0.342 37.662 38.487 -0.805 0.000 0.993 597 N HN 0.422 nan 8.380 nan 0.000 0.426 598 Y N -0.780 119.479 120.300 -0.068 0.000 2.347 598 Y HA 0.043 4.596 4.550 0.004 0.000 0.294 598 Y C 1.925 177.888 175.900 0.105 0.000 1.117 598 Y CA 0.217 58.350 58.100 0.055 0.000 1.184 598 Y CB 0.321 38.780 38.460 -0.002 0.000 1.047 598 Y HN 0.062 nan 8.280 nan 0.000 0.546 599 C N -0.878 118.543 119.300 0.202 0.000 3.019 599 C HA 0.149 4.612 4.460 0.004 0.000 0.295 599 C C 0.247 175.284 174.990 0.079 0.000 1.256 599 C CA -0.683 58.413 59.018 0.130 0.000 1.706 599 C CB -0.635 27.156 27.740 0.085 0.000 2.153 599 C HN 0.248 nan 8.230 nan 0.000 0.618 600 D N 2.087 122.526 120.400 0.064 0.000 2.506 600 D HA -0.005 4.638 4.640 0.004 0.000 0.234 600 D C 1.033 177.370 176.300 0.062 0.000 1.143 600 D CA 0.488 54.512 54.000 0.041 0.000 0.871 600 D CB 0.478 41.299 40.800 0.035 0.000 1.190 600 D HN 0.228 nan 8.370 nan 0.000 0.459 601 N N 0.403 119.127 118.700 0.040 0.000 2.205 601 N HA -0.154 4.588 4.740 0.004 0.000 0.186 601 N C 1.353 176.890 175.510 0.044 0.000 1.015 601 N CA 0.890 53.967 53.050 0.046 0.000 0.862 601 N CB -0.122 38.384 38.487 0.033 0.000 0.986 601 N HN 0.396 nan 8.380 nan 0.000 0.429 602 S N -0.199 115.525 115.700 0.039 0.000 2.634 602 S HA 0.234 4.706 4.470 0.004 0.000 0.221 602 S C 0.995 175.617 174.600 0.037 0.000 0.952 602 S CA -0.357 57.863 58.200 0.033 0.000 0.930 602 S CB 0.561 63.779 63.200 0.030 0.000 0.780 602 S HN 0.012 nan 8.310 nan 0.000 0.498 603 R N 0.018 120.556 120.500 0.062 0.000 3.006 603 R HA 0.393 4.735 4.340 0.004 0.000 0.150 603 R C 0.738 177.081 176.300 0.072 0.000 1.285 603 R CA -0.534 55.619 56.100 0.089 0.000 0.813 603 R CB -1.029 29.378 30.300 0.178 0.000 1.582 603 R HN 0.280 nan 8.270 nan 0.000 0.441 604 Y N 1.406 121.827 120.300 0.202 0.000 2.352 604 Y HA -0.124 4.428 4.550 0.004 0.000 0.292 604 Y C 0.722 176.697 175.900 0.126 0.000 1.136 604 Y CA 1.311 59.526 58.100 0.193 0.000 1.227 604 Y CB -0.208 38.438 38.460 0.310 0.000 0.991 604 Y HN 0.512 nan 8.280 nan 0.000 0.545 605 N N 0.261 119.112 118.700 0.252 0.000 2.708 605 N HA -0.213 4.529 4.740 0.004 0.000 0.255 605 N C 0.215 175.815 175.510 0.151 0.000 1.046 605 N CA 0.799 53.946 53.050 0.161 0.000 0.715 605 N CB -1.456 37.095 38.487 0.106 0.000 0.895 605 N HN 0.639 nan 8.380 nan 0.000 0.545 606 I N -3.253 117.413 120.570 0.161 0.000 3.793 606 I HA 0.112 4.285 4.170 0.004 0.000 0.315 606 I C 1.731 177.922 176.117 0.124 0.000 1.275 606 I CA -0.373 60.992 61.300 0.109 0.000 1.214 606 I CB -0.129 37.894 38.000 0.039 0.000 1.018 606 I HN 0.152 nan 8.210 nan 0.000 0.439 607 L N 1.311 122.630 121.223 0.160 0.000 1.997 607 L HA -0.218 4.125 4.340 0.004 0.000 0.216 607 L C 2.761 179.811 176.870 0.300 0.000 1.074 607 L CA 1.876 56.845 54.840 0.214 0.000 0.763 607 L CB -0.612 41.546 42.059 0.165 0.000 0.890 607 L HN 0.361 nan 8.230 nan 0.000 0.434 608 E N -0.331 120.031 120.200 0.269 0.000 2.049 608 E HA -0.314 4.038 4.350 0.004 0.000 0.198 608 E C 2.091 178.715 176.600 0.040 0.000 1.007 608 E CA 1.667 58.170 56.400 0.172 0.000 0.809 608 E CB -0.185 29.569 29.700 0.090 0.000 0.749 608 E HN 0.490 nan 8.360 nan 0.000 0.450 609 E N 0.497 120.710 120.200 0.022 0.000 2.110 609 E HA -0.164 4.188 4.350 0.004 0.000 0.193 609 E C 2.152 178.700 176.600 -0.087 0.000 0.988 609 E CA 0.958 57.326 56.400 -0.053 0.000 0.804 609 E CB 0.232 29.904 29.700 -0.047 0.000 0.745 609 E HN 0.042 nan 8.360 nan 0.000 0.458 610 V N 0.829 120.749 119.914 0.010 0.000 2.379 610 V HA -0.188 3.934 4.120 0.004 0.000 0.245 610 V C 2.373 178.492 176.094 0.042 0.000 1.044 610 V CA 1.629 63.973 62.300 0.072 0.000 1.036 610 V CB -0.546 31.415 31.823 0.230 0.000 0.664 610 V HN 0.360 nan 8.190 nan 0.000 0.453 611 A N -0.416 122.464 122.820 0.101 0.000 1.969 611 A HA -0.193 4.130 4.320 0.004 0.000 0.218 611 A C 2.290 179.798 177.584 -0.125 0.000 1.169 611 A CA 1.689 53.777 52.037 0.085 0.000 0.635 611 A CB -0.378 18.799 19.000 0.296 0.000 0.810 611 A HN 0.511 nan 8.150 nan 0.000 0.445 612 K N -0.074 120.209 120.400 -0.194 0.000 2.009 612 K HA -0.136 4.186 4.320 0.004 0.000 0.210 612 K C 1.870 178.255 176.600 -0.358 0.000 1.049 612 K CA 1.534 57.663 56.287 -0.264 0.000 0.929 612 K CB -0.132 32.227 32.500 -0.235 0.000 0.714 612 K HN 0.245 nan 8.250 nan 0.000 0.440 613 K N 0.299 120.387 120.400 -0.520 0.000 2.280 613 K HA -0.065 4.257 4.320 0.004 0.000 0.202 613 K C 1.808 177.832 176.600 -0.960 0.000 1.047 613 K CA 1.094 56.802 56.287 -0.966 0.000 0.942 613 K CB -0.032 31.488 32.500 -1.634 0.000 0.739 613 K HN 0.292 nan 8.250 nan 0.000 0.457 614 M N 0.231 119.527 119.600 -0.506 0.000 2.561 614 M HA -0.042 4.440 4.480 0.004 0.000 0.238 614 M C -0.279 175.916 176.300 -0.174 0.000 1.131 614 M CA 0.241 55.394 55.300 -0.245 0.000 1.046 614 M CB -0.188 32.391 32.600 -0.035 0.000 1.532 614 M HN 0.014 nan 8.290 nan 0.000 0.497 615 D N 1.688 121.959 120.400 -0.214 0.000 2.708 615 D HA -0.160 4.483 4.640 0.004 0.000 0.236 615 D C -0.712 175.533 176.300 -0.091 0.000 1.146 615 D CA 0.448 54.355 54.000 -0.156 0.000 0.662 615 D CB -0.883 39.836 40.800 -0.136 0.000 1.059 615 D HN 0.313 nan 8.370 nan 0.000 0.428 616 L N -0.271 120.911 121.223 -0.068 0.000 2.464 616 L HA 0.234 4.576 4.340 0.004 0.000 0.264 616 L C 1.086 177.912 176.870 -0.074 0.000 1.199 616 L CA -0.439 54.397 54.840 -0.006 0.000 0.818 616 L CB 0.298 42.421 42.059 0.107 0.000 1.102 616 L HN 0.065 nan 8.230 nan 0.000 0.473 617 D N 1.772 122.158 120.400 -0.022 0.000 2.346 617 D HA 0.122 4.765 4.640 0.004 0.000 0.260 617 D C 0.307 176.510 176.300 -0.163 0.000 1.252 617 D CA 0.337 54.299 54.000 -0.064 0.000 0.895 617 D CB 0.904 41.706 40.800 0.005 0.000 1.097 617 D HN 0.377 nan 8.370 nan 0.000 0.489 618 M N 2.940 122.314 119.600 -0.376 0.000 2.356 618 M HA 0.156 4.639 4.480 0.004 0.000 0.262 618 M C 1.344 177.404 176.300 -0.401 0.000 1.097 618 M CA -0.095 54.715 55.300 -0.818 0.000 0.991 618 M CB 0.613 32.584 32.600 -1.048 0.000 1.450 618 M HN 0.194 nan 8.290 nan 0.000 0.495 619 R N 1.679 122.080 120.500 -0.165 0.000 2.299 619 R HA 0.055 4.397 4.340 0.004 0.000 0.197 619 R C -0.065 176.255 176.300 0.033 0.000 0.971 619 R CA 0.583 56.645 56.100 -0.063 0.000 1.030 619 R CB 0.045 30.313 30.300 -0.053 0.000 0.932 619 R HN 0.297 nan 8.270 nan 0.000 0.477 620 K N -0.686 119.777 120.400 0.105 0.000 2.553 620 K HA 0.181 4.503 4.320 0.004 0.000 0.250 620 K C 0.349 177.119 176.600 0.283 0.000 0.953 620 K CA -0.490 55.892 56.287 0.159 0.000 0.800 620 K CB 1.731 34.289 32.500 0.098 0.000 1.243 620 K HN -0.135 nan 8.250 nan 0.000 0.435 621 T N -1.366 113.334 114.554 0.243 0.000 2.822 621 T HA -0.240 4.112 4.350 0.004 0.000 0.270 621 T C 1.736 176.483 174.700 0.078 0.000 1.064 621 T CA 1.895 64.087 62.100 0.153 0.000 1.131 621 T CB -0.498 68.401 68.868 0.051 0.000 0.858 621 T HN 0.656 nan 8.240 nan 0.000 0.483 622 S N 1.657 117.413 115.700 0.093 0.000 2.555 622 S HA -0.002 4.470 4.470 0.004 0.000 0.230 622 S C 2.073 176.720 174.600 0.079 0.000 0.978 622 S CA 0.621 58.857 58.200 0.061 0.000 0.934 622 S CB -0.723 62.507 63.200 0.050 0.000 0.766 622 S HN 0.778 nan 8.310 nan 0.000 0.533 623 S N 1.797 117.580 115.700 0.140 0.000 2.522 623 S HA 0.198 4.670 4.470 0.004 0.000 0.227 623 S C 0.959 175.640 174.600 0.135 0.000 0.986 623 S CA 0.191 58.481 58.200 0.150 0.000 0.929 623 S CB -1.027 62.298 63.200 0.208 0.000 0.769 623 S HN 0.641 nan 8.310 nan 0.000 0.529 624 L N 0.878 122.144 121.223 0.071 0.000 3.717 624 L HA -0.176 4.167 4.340 0.004 0.000 0.414 624 L C 1.618 178.497 176.870 0.014 0.000 1.228 624 L CA 0.674 55.498 54.840 -0.026 0.000 0.918 624 L CB -2.504 39.553 42.059 -0.003 0.000 1.865 624 L HN 0.742 nan 8.230 nan 0.000 0.922 625 W N -0.042 121.274 121.300 0.027 0.000 2.363 625 W HA -0.142 4.521 4.660 0.004 0.000 0.296 625 W C 1.738 178.281 176.519 0.040 0.000 1.212 625 W CA 1.290 58.654 57.345 0.031 0.000 1.260 625 W CB -0.659 28.811 29.460 0.016 0.000 1.131 625 W HN 0.278 nan 8.180 nan 0.000 0.530 626 K N 1.077 121.033 120.400 -0.740 0.000 2.026 626 K HA -0.171 4.152 4.320 0.004 0.000 0.208 626 K C 1.539 178.013 176.600 -0.210 0.000 1.048 626 K CA 2.420 58.320 56.287 -0.645 0.000 0.929 626 K CB -0.372 31.586 32.500 -0.903 0.000 0.713 626 K HN 0.032 nan 8.250 nan 0.000 0.439 627 D N 0.532 120.830 120.400 -0.170 0.000 2.144 627 D HA -0.148 4.495 4.640 0.004 0.000 0.199 627 D C 1.987 178.299 176.300 0.019 0.000 0.984 627 D CA 0.979 54.941 54.000 -0.063 0.000 0.834 627 D CB 0.003 40.771 40.800 -0.054 0.000 0.955 627 D HN 0.192 nan 8.370 nan 0.000 0.465 628 Q N 0.065 119.901 119.800 0.060 0.000 2.016 628 Q HA -0.095 4.247 4.340 0.004 0.000 0.200 628 Q C 2.338 178.440 176.000 0.171 0.000 0.978 628 Q CA 1.315 57.193 55.803 0.125 0.000 0.833 628 Q CB -0.195 28.637 28.738 0.156 0.000 0.895 628 Q HN 0.315 nan 8.270 nan 0.000 0.427 629 A N 0.985 123.922 122.820 0.196 0.000 1.908 629 A HA -0.211 4.112 4.320 0.004 0.000 0.218 629 A C 2.058 179.769 177.584 0.212 0.000 1.181 629 A CA 1.358 53.541 52.037 0.244 0.000 0.627 629 A CB -0.782 18.383 19.000 0.274 0.000 0.818 629 A HN 0.374 nan 8.150 nan 0.000 0.445 630 L N 0.060 121.361 121.223 0.130 0.000 2.013 630 L HA -0.160 4.182 4.340 0.004 0.000 0.212 630 L C 2.399 179.332 176.870 0.104 0.000 1.073 630 L CA 2.167 57.064 54.840 0.095 0.000 0.753 630 L CB -0.555 41.515 42.059 0.018 0.000 0.890 630 L HN 0.172 nan 8.230 nan 0.000 0.432 631 V N -0.228 119.749 119.914 0.105 0.000 2.295 631 V HA -0.239 3.884 4.120 0.004 0.000 0.246 631 V C 2.635 178.814 176.094 0.142 0.000 1.049 631 V CA 1.864 64.230 62.300 0.109 0.000 1.024 631 V CB -0.765 31.122 31.823 0.107 0.000 0.648 631 V HN 0.468 nan 8.190 nan 0.000 0.447 632 E N -0.086 120.240 120.200 0.210 0.000 2.110 632 E HA -0.148 4.205 4.350 0.004 0.000 0.193 632 E C 2.132 178.871 176.600 0.231 0.000 0.988 632 E CA 1.232 57.803 56.400 0.285 0.000 0.804 632 E CB -0.276 29.662 29.700 0.398 0.000 0.745 632 E HN 0.592 nan 8.360 nan 0.000 0.458 633 I N 1.192 121.919 120.570 0.261 0.000 2.252 633 I HA -0.265 3.907 4.170 0.004 0.000 0.245 633 I C 1.727 177.924 176.117 0.132 0.000 1.102 633 I CA 1.033 62.505 61.300 0.287 0.000 1.385 633 I CB -0.232 37.999 38.000 0.386 0.000 1.064 633 I HN 0.034 nan 8.210 nan 0.000 0.414 634 N N 0.615 119.370 118.700 0.093 0.000 2.309 634 N HA -0.056 4.686 4.740 0.004 0.000 0.182 634 N C 1.839 177.348 175.510 -0.001 0.000 1.018 634 N CA 0.907 53.974 53.050 0.027 0.000 0.876 634 N CB -0.040 38.458 38.487 0.019 0.000 0.972 634 N HN 0.280 nan 8.380 nan 0.000 0.434 635 I N 0.337 120.898 120.570 -0.015 0.000 2.252 635 I HA -0.220 3.952 4.170 0.004 0.000 0.245 635 I C 2.241 178.256 176.117 -0.171 0.000 1.102 635 I CA 0.742 61.982 61.300 -0.100 0.000 1.385 635 I CB -0.210 37.691 38.000 -0.166 0.000 1.064 635 I HN 0.165 nan 8.210 nan 0.000 0.414 636 A N 0.220 122.898 122.820 -0.236 0.000 1.902 636 A HA -0.155 4.167 4.320 0.004 0.000 0.217 636 A C 2.415 179.977 177.584 -0.038 0.000 1.181 636 A CA 1.626 53.492 52.037 -0.286 0.000 0.623 636 A CB -0.945 17.587 19.000 -0.780 0.000 0.818 636 A HN 0.234 nan 8.150 nan 0.000 0.443 637 V N 0.070 119.984 119.914 0.000 0.000 2.287 637 V HA -0.274 3.848 4.120 0.004 0.000 0.248 637 V C 2.597 178.723 176.094 0.053 0.000 1.053 637 V CA 2.130 64.463 62.300 0.056 0.000 1.027 637 V CB -0.721 31.055 31.823 -0.079 0.000 0.646 637 V HN 0.577 nan 8.190 nan 0.000 0.447 638 L N -1.443 119.777 121.223 -0.004 0.000 2.056 638 L HA -0.192 4.151 4.340 0.004 0.000 0.207 638 L C 2.497 179.420 176.870 0.089 0.000 1.078 638 L CA 1.941 56.789 54.840 0.015 0.000 0.749 638 L CB -0.777 41.282 42.059 -0.001 0.000 0.901 638 L HN 0.415 nan 8.230 nan 0.000 0.433 639 Y N 0.689 120.950 120.300 -0.064 0.000 2.165 639 Y HA -0.296 4.256 4.550 0.004 0.000 0.286 639 Y C 2.693 178.587 175.900 -0.011 0.000 1.155 639 Y CA 1.742 59.794 58.100 -0.080 0.000 1.164 639 Y CB -0.269 38.076 38.460 -0.191 0.000 0.978 639 Y HN 0.082 nan 8.280 nan 0.000 0.513 640 S N 0.077 115.758 115.700 -0.031 0.000 2.345 640 S HA -0.141 4.331 4.470 0.004 0.000 0.220 640 S C 1.755 176.335 174.600 -0.035 0.000 1.031 640 S CA 1.389 59.542 58.200 -0.078 0.000 0.996 640 S CB -0.751 62.512 63.200 0.104 0.000 0.882 640 S HN 0.428 nan 8.310 nan 0.000 0.445 641 F N 2.008 121.904 119.950 -0.090 0.000 2.069 641 F HA -0.139 4.390 4.527 0.004 0.000 0.298 641 F C 2.718 178.463 175.800 -0.093 0.000 1.113 641 F CA 1.270 59.236 58.000 -0.056 0.000 1.214 641 F CB -0.904 38.090 39.000 -0.009 0.000 0.978 641 F HN 0.193 nan 8.300 nan 0.000 0.474 642 Q N -0.531 119.314 119.800 0.075 0.000 2.112 642 Q HA -0.198 4.145 4.340 0.004 0.000 0.206 642 Q C 2.394 178.326 176.000 -0.113 0.000 0.987 642 Q CA 2.093 57.882 55.803 -0.024 0.000 0.858 642 Q CB -0.409 28.316 28.738 -0.023 0.000 0.905 642 Q HN 0.267 nan 8.270 nan 0.000 0.420 643 S N 0.705 116.263 115.700 -0.236 0.000 2.382 643 S HA -0.121 4.352 4.470 0.004 0.000 0.228 643 S C 0.958 175.447 174.600 -0.186 0.000 1.027 643 S CA 1.273 59.301 58.200 -0.288 0.000 0.991 643 S CB -0.087 62.794 63.200 -0.530 0.000 0.823 643 S HN 0.340 nan 8.310 nan 0.000 0.469 644 D N 0.597 120.894 120.400 -0.172 0.000 2.340 644 D HA 0.146 4.789 4.640 0.004 0.000 0.220 644 D C 0.054 176.286 176.300 -0.112 0.000 1.039 644 D CA 0.148 54.062 54.000 -0.143 0.000 0.866 644 D CB -0.062 40.629 40.800 -0.182 0.000 0.913 644 D HN 0.294 nan 8.370 nan 0.000 0.523 645 K N -0.592 119.754 120.400 -0.090 0.000 3.096 645 K HA -0.137 4.185 4.320 0.004 0.000 0.266 645 K C -0.818 175.750 176.600 -0.054 0.000 1.043 645 K CA 0.088 56.335 56.287 -0.065 0.000 0.758 645 K CB -1.643 30.818 32.500 -0.065 0.000 1.260 645 K HN 0.019 nan 8.250 nan 0.000 0.481 646 V N 1.307 121.199 119.914 -0.037 0.000 2.398 646 V HA 0.137 4.259 4.120 0.004 0.000 0.286 646 V C 0.828 177.010 176.094 0.147 0.000 1.026 646 V CA -0.645 61.664 62.300 0.015 0.000 0.868 646 V CB 1.825 33.575 31.823 -0.123 0.000 0.982 646 V HN 0.236 nan 8.190 nan 0.000 0.443 647 T N 6.670 121.264 114.554 0.067 0.000 2.908 647 T HA 0.393 4.746 4.350 0.004 0.000 0.301 647 T C -0.227 174.548 174.700 0.125 0.000 1.019 647 T CA 0.882 62.944 62.100 -0.064 0.000 1.152 647 T CB 0.079 68.743 68.868 -0.341 0.000 0.966 647 T HN 0.560 nan 8.240 nan 0.000 0.540 648 I N 2.323 122.916 120.570 0.039 0.000 2.984 648 I HA 0.632 4.804 4.170 0.004 0.000 0.303 648 I C -1.596 174.569 176.117 0.079 0.000 1.381 648 I CA -0.965 60.402 61.300 0.111 0.000 0.988 648 I CB 2.035 40.035 38.000 0.001 0.000 1.307 648 I HN 0.422 nan 8.210 nan 0.000 0.460 649 V N 4.760 124.773 119.914 0.165 0.000 2.638 649 V HA 0.453 4.576 4.120 0.004 0.000 0.306 649 V C -1.182 174.967 176.094 0.090 0.000 1.052 649 V CA -0.317 62.075 62.300 0.153 0.000 0.885 649 V CB 2.173 34.168 31.823 0.287 0.000 0.999 649 V HN 0.872 nan 8.190 nan 0.000 0.424 650 D N 4.046 124.473 120.400 0.046 0.000 2.358 650 D HA 0.180 4.823 4.640 0.004 0.000 0.244 650 D C 1.233 177.514 176.300 -0.030 0.000 1.163 650 D CA 0.197 54.197 54.000 -0.001 0.000 0.945 650 D CB 0.485 41.257 40.800 -0.048 0.000 1.152 650 D HN 0.727 nan 8.370 nan 0.000 0.451 651 H N -0.382 118.605 119.070 -0.137 0.000 2.495 651 H HA -0.088 4.470 4.556 0.004 0.000 0.287 651 H C 0.911 176.120 175.328 -0.198 0.000 1.033 651 H CA 1.028 56.964 56.048 -0.186 0.000 1.307 651 H CB -0.442 29.166 29.762 -0.255 0.000 1.401 651 H HN 0.499 nan 8.280 nan 0.000 0.555 652 H N 1.018 119.901 119.070 -0.311 0.000 2.284 652 H HA -0.083 4.475 4.556 0.004 0.000 0.304 652 H C 2.496 177.808 175.328 -0.027 0.000 1.069 652 H CA 1.425 57.388 56.048 -0.142 0.000 1.327 652 H CB -0.350 29.300 29.762 -0.187 0.000 1.387 652 H HN 0.378 nan 8.280 nan 0.000 0.498 653 S N 0.678 116.436 115.700 0.097 0.000 2.365 653 S HA -0.182 4.290 4.470 0.004 0.000 0.225 653 S C 2.437 177.106 174.600 0.115 0.000 1.039 653 S CA 1.511 59.768 58.200 0.094 0.000 1.033 653 S CB -0.398 62.848 63.200 0.076 0.000 0.887 653 S HN 0.485 nan 8.310 nan 0.000 0.447 654 A N 0.649 123.536 122.820 0.112 0.000 1.933 654 A HA -0.073 4.250 4.320 0.004 0.000 0.218 654 A C 2.493 180.177 177.584 0.166 0.000 1.175 654 A CA 2.402 54.526 52.037 0.144 0.000 0.628 654 A CB -1.547 17.529 19.000 0.127 0.000 0.814 654 A HN 0.821 nan 8.150 nan 0.000 0.444 655 T N -2.337 112.301 114.554 0.140 0.000 2.896 655 T HA -0.099 4.253 4.350 0.004 0.000 0.263 655 T C 1.760 176.596 174.700 0.227 0.000 1.050 655 T CA 1.327 63.536 62.100 0.181 0.000 1.140 655 T CB -0.333 68.612 68.868 0.128 0.000 0.877 655 T HN 0.603 nan 8.240 nan 0.000 0.457 656 E N 1.635 121.939 120.200 0.173 0.000 2.085 656 E HA -0.205 4.148 4.350 0.004 0.000 0.194 656 E C 2.382 179.070 176.600 0.146 0.000 0.994 656 E CA 1.653 58.141 56.400 0.147 0.000 0.801 656 E CB -0.237 29.530 29.700 0.112 0.000 0.743 656 E HN 0.736 nan 8.360 nan 0.000 0.453 657 S N -0.204 115.593 115.700 0.162 0.000 2.387 657 S HA -0.162 4.311 4.470 0.004 0.000 0.226 657 S C 1.926 176.641 174.600 0.193 0.000 1.026 657 S CA 0.734 59.026 58.200 0.154 0.000 0.972 657 S CB -0.657 62.633 63.200 0.151 0.000 0.814 657 S HN 0.421 nan 8.310 nan 0.000 0.477 658 F N 2.652 122.671 119.950 0.116 0.000 2.126 658 F HA -0.045 4.485 4.527 0.004 0.000 0.299 658 F C 1.989 177.885 175.800 0.159 0.000 1.096 658 F CA 1.191 59.279 58.000 0.147 0.000 1.255 658 F CB -0.329 38.742 39.000 0.118 0.000 0.997 658 F HN 0.139 nan 8.300 nan 0.000 0.479 659 I N 0.536 121.142 120.570 0.061 0.000 2.226 659 I HA -0.289 3.884 4.170 0.004 0.000 0.245 659 I C 2.241 178.307 176.117 -0.085 0.000 1.100 659 I CA 1.515 62.795 61.300 -0.033 0.000 1.374 659 I CB -1.302 36.749 38.000 0.086 0.000 1.057 659 I HN 0.217 nan 8.210 nan 0.000 0.413 660 K N -0.390 120.004 120.400 -0.011 0.000 2.026 660 K HA -0.250 4.072 4.320 0.004 0.000 0.208 660 K C 2.196 178.784 176.600 -0.019 0.000 1.048 660 K CA 1.598 57.883 56.287 -0.004 0.000 0.929 660 K CB -0.460 32.062 32.500 0.036 0.000 0.713 660 K HN 0.294 nan 8.250 nan 0.000 0.439 661 H N 1.120 120.118 119.070 -0.120 0.000 2.289 661 H HA -0.126 4.432 4.556 0.004 0.000 0.296 661 H C 2.054 177.263 175.328 -0.200 0.000 1.091 661 H CA 2.211 58.175 56.048 -0.141 0.000 1.274 661 H CB -0.126 29.549 29.762 -0.145 0.000 1.364 661 H HN 0.090 nan 8.280 nan 0.000 0.490 662 M N 0.071 119.373 119.600 -0.497 0.000 2.086 662 M HA -0.185 4.298 4.480 0.004 0.000 0.261 662 M C 1.975 178.192 176.300 -0.138 0.000 1.067 662 M CA 2.190 57.223 55.300 -0.445 0.000 1.116 662 M CB -0.067 32.241 32.600 -0.487 0.000 1.348 662 M HN 0.457 nan 8.290 nan 0.000 0.407 663 E N 0.007 120.124 120.200 -0.138 0.000 2.077 663 E HA -0.229 4.124 4.350 0.004 0.000 0.193 663 E C 1.802 178.389 176.600 -0.022 0.000 0.989 663 E CA 1.429 57.785 56.400 -0.074 0.000 0.800 663 E CB -0.446 29.203 29.700 -0.084 0.000 0.746 663 E HN 0.648 nan 8.360 nan 0.000 0.452 664 N N 0.642 119.302 118.700 -0.067 0.000 2.104 664 N HA -0.205 4.538 4.740 0.004 0.000 0.190 664 N C 1.676 177.148 175.510 -0.065 0.000 1.024 664 N CA 0.913 53.935 53.050 -0.047 0.000 0.853 664 N CB 0.169 38.640 38.487 -0.025 0.000 1.008 664 N HN 0.110 nan 8.380 nan 0.000 0.424 665 E N 0.077 120.170 120.200 -0.178 0.000 2.110 665 E HA -0.180 4.173 4.350 0.004 0.000 0.193 665 E C 1.772 178.307 176.600 -0.108 0.000 0.988 665 E CA 0.901 57.177 56.400 -0.207 0.000 0.804 665 E CB -0.422 29.032 29.700 -0.410 0.000 0.745 665 E HN 0.541 nan 8.360 nan 0.000 0.458 666 Y N 1.014 121.238 120.300 -0.127 0.000 2.145 666 Y HA -0.154 4.399 4.550 0.004 0.000 0.286 666 Y C 2.657 178.529 175.900 -0.048 0.000 1.145 666 Y CA 1.522 59.585 58.100 -0.061 0.000 1.148 666 Y CB -0.192 38.239 38.460 -0.049 0.000 0.981 666 Y HN -0.049 nan 8.280 nan 0.000 0.507 667 R N -1.545 119.015 120.500 0.101 0.000 2.096 667 R HA -0.135 4.207 4.340 0.004 0.000 0.235 667 R C 1.861 178.169 176.300 0.014 0.000 1.127 667 R CA 1.726 57.852 56.100 0.045 0.000 0.968 667 R CB -0.482 29.831 30.300 0.023 0.000 0.861 667 R HN 0.332 nan 8.270 nan 0.000 0.440 668 C N -1.844 117.456 119.300 -0.000 0.000 3.019 668 C HA 0.319 4.781 4.460 0.004 0.000 0.295 668 C C 1.963 176.940 174.990 -0.021 0.000 1.256 668 C CA -0.516 58.500 59.018 -0.004 0.000 1.706 668 C CB -0.098 27.649 27.740 0.012 0.000 2.153 668 C HN 0.414 nan 8.230 nan 0.000 0.618 669 R N 0.221 120.689 120.500 -0.053 0.000 2.394 669 R HA 0.273 4.615 4.340 0.004 0.000 0.220 669 R C 1.480 177.723 176.300 -0.095 0.000 0.887 669 R CA 0.925 56.979 56.100 -0.077 0.000 1.034 669 R CB 0.441 30.670 30.300 -0.118 0.000 1.179 669 R HN 0.436 nan 8.270 nan 0.000 0.561 670 G N -0.125 108.613 108.800 -0.105 0.000 2.141 670 G HA2 -0.165 3.798 3.960 0.004 0.000 0.242 670 G HA3 -0.165 3.798 3.960 0.004 0.000 0.242 670 G C 0.093 174.832 174.900 -0.268 0.000 0.982 670 G CA 0.025 45.062 45.100 -0.106 0.000 0.662 670 G HN 0.769 nan 8.290 nan 0.000 0.527 671 G N -2.358 106.148 108.800 -0.490 0.000 2.325 671 G HA2 0.541 4.503 3.960 0.004 0.000 0.297 671 G HA3 0.541 4.503 3.960 0.004 0.000 0.297 671 G C -0.967 173.589 174.900 -0.573 0.000 1.448 671 G CA 0.326 44.933 45.100 -0.821 0.000 0.838 671 G HN 1.721 nan 8.290 nan 0.000 0.579 672 C N 2.685 121.702 119.300 -0.473 0.000 2.919 672 C HA 0.676 5.138 4.460 0.004 0.000 0.337 672 C C -2.422 172.492 174.990 -0.127 0.000 1.039 672 C CA -1.404 57.498 59.018 -0.194 0.000 1.373 672 C CB 0.696 28.372 27.740 -0.107 0.000 1.843 672 C HN 0.654 nan 8.230 nan 0.000 0.493 673 P HA 0.382 nan 4.420 nan 0.000 0.268 673 P C -0.630 176.585 177.300 -0.142 0.000 1.204 673 P CA 0.631 63.379 63.100 -0.587 0.000 0.768 673 P CB 1.029 32.147 31.700 -0.970 0.000 0.842 674 A N 2.264 125.074 122.820 -0.016 0.000 2.488 674 A HA 0.418 4.741 4.320 0.004 0.000 0.295 674 A C -1.242 176.422 177.584 0.133 0.000 1.045 674 A CA -0.538 51.583 52.037 0.139 0.000 0.703 674 A CB 1.279 20.491 19.000 0.353 0.000 1.271 674 A HN 0.445 nan 8.150 nan 0.000 0.400 675 D N 1.909 122.377 120.400 0.114 0.000 2.412 675 D HA 0.188 4.830 4.640 0.004 0.000 0.224 675 D C 0.708 177.163 176.300 0.259 0.000 1.093 675 D CA -0.472 53.626 54.000 0.164 0.000 0.850 675 D CB 0.490 41.340 40.800 0.085 0.000 1.046 675 D HN 0.597 nan 8.370 nan 0.000 0.507 676 W N 4.027 125.382 121.300 0.091 0.000 2.358 676 W HA -0.220 4.443 4.660 0.004 0.000 0.303 676 W C 1.693 178.258 176.519 0.076 0.000 1.208 676 W CA 0.972 58.355 57.345 0.065 0.000 1.274 676 W CB 0.075 29.547 29.460 0.021 0.000 1.138 676 W HN 0.303 nan 8.180 nan 0.000 0.515 677 V N -0.138 120.100 119.914 0.539 0.000 2.370 677 V HA -0.340 3.782 4.120 0.004 0.000 0.252 677 V C 1.580 177.789 176.094 0.192 0.000 1.068 677 V CA 2.250 64.795 62.300 0.409 0.000 1.061 677 V CB -0.933 31.124 31.823 0.390 0.000 0.656 677 V HN 0.333 nan 8.190 nan 0.000 0.455 678 W N -1.515 119.797 121.300 0.021 0.000 2.588 678 W HA 0.221 4.883 4.660 0.004 0.000 0.277 678 W C 2.233 178.674 176.519 -0.129 0.000 1.221 678 W CA 0.000 57.324 57.345 -0.036 0.000 1.355 678 W CB -0.197 29.263 29.460 -0.001 0.000 1.083 678 W HN 0.059 nan 8.180 nan 0.000 0.581 679 I N 0.100 120.680 120.570 0.017 0.000 2.252 679 I HA -0.107 4.065 4.170 0.004 0.000 0.245 679 I C 0.652 176.597 176.117 -0.286 0.000 1.102 679 I CA 0.893 62.073 61.300 -0.201 0.000 1.385 679 I CB -1.558 36.257 38.000 -0.308 0.000 1.064 679 I HN -0.401 nan 8.210 nan 0.000 0.414 680 V N 3.991 123.643 119.914 -0.436 0.000 2.529 680 V HA 0.053 4.176 4.120 0.004 0.000 0.292 680 V C -1.867 174.059 176.094 -0.280 0.000 1.028 680 V CA -0.913 61.104 62.300 -0.471 0.000 1.074 680 V CB 0.032 31.307 31.823 -0.914 0.000 0.958 680 V HN 0.128 nan 8.190 nan 0.000 0.481 681 P HA 0.193 nan 4.420 nan 0.000 0.272 681 P C -2.066 175.112 177.300 -0.203 0.000 1.230 681 P CA -1.288 61.695 63.100 -0.194 0.000 0.788 681 P CB 0.104 31.691 31.700 -0.188 0.000 0.949 682 P HA 0.110 nan 4.420 nan 0.000 0.257 682 P C -0.191 177.003 177.300 -0.177 0.000 1.325 682 P CA 0.704 63.694 63.100 -0.184 0.000 0.850 682 P CB 0.038 31.625 31.700 -0.188 0.000 1.324 683 M N -4.323 115.137 119.600 -0.233 0.000 2.593 683 M HA 0.556 5.038 4.480 0.004 0.000 0.290 683 M C -0.264 175.929 176.300 -0.177 0.000 1.244 683 M CA -0.598 54.581 55.300 -0.202 0.000 0.857 683 M CB 1.933 34.389 32.600 -0.239 0.000 1.738 683 M HN -0.351 nan 8.290 nan 0.000 0.461 684 S N 0.348 115.998 115.700 -0.083 0.000 3.533 684 S HA -0.184 4.288 4.470 0.004 0.000 0.347 684 S C 1.094 175.681 174.600 -0.021 0.000 1.101 684 S CA 0.890 59.084 58.200 -0.010 0.000 1.009 684 S CB -2.053 61.214 63.200 0.111 0.000 0.916 684 S HN 1.205 nan 8.310 nan 0.000 0.496 685 G N 2.205 110.967 108.800 -0.063 0.000 2.599 685 G HA2 -0.339 3.624 3.960 0.004 0.000 0.219 685 G HA3 -0.339 3.624 3.960 0.004 0.000 0.219 685 G C 1.447 176.271 174.900 -0.126 0.000 1.193 685 G CA 1.642 46.722 45.100 -0.033 0.000 0.778 685 G HN 1.296 nan 8.290 nan 0.000 0.589 686 S N 0.639 116.019 115.700 -0.533 0.000 2.561 686 S HA 0.068 4.541 4.470 0.004 0.000 0.225 686 S C 2.115 176.697 174.600 -0.030 0.000 0.977 686 S CA 0.838 58.560 58.200 -0.796 0.000 0.926 686 S CB -0.372 61.983 63.200 -1.407 0.000 0.769 686 S HN 0.745 nan 8.310 nan 0.000 0.533 687 I N 0.760 121.346 120.570 0.028 0.000 3.793 687 I HA 0.231 4.404 4.170 0.004 0.000 0.315 687 I C 0.470 176.717 176.117 0.216 0.000 1.275 687 I CA -0.205 61.175 61.300 0.132 0.000 1.214 687 I CB -0.645 37.423 38.000 0.114 0.000 1.018 687 I HN 0.225 nan 8.210 nan 0.000 0.439 688 T N -1.444 113.244 114.554 0.223 0.000 2.867 688 T HA 0.459 4.811 4.350 0.004 0.000 0.282 688 T C -1.631 173.252 174.700 0.304 0.000 1.000 688 T CA -1.931 60.314 62.100 0.241 0.000 1.042 688 T CB 1.763 70.731 68.868 0.166 0.000 0.973 688 T HN -0.076 nan 8.240 nan 0.000 0.465 689 P HA -0.030 nan 4.420 nan 0.000 0.225 689 P C 1.819 179.330 177.300 0.352 0.000 1.156 689 P CA 0.645 63.931 63.100 0.310 0.000 0.787 689 P CB -0.313 31.506 31.700 0.198 0.000 0.802 690 V N -3.258 116.814 119.914 0.263 0.000 2.490 690 V HA -0.223 3.900 4.120 0.004 0.000 0.250 690 V C 2.335 178.517 176.094 0.148 0.000 1.061 690 V CA 1.325 63.740 62.300 0.193 0.000 1.064 690 V CB -2.314 29.546 31.823 0.060 0.000 0.670 690 V HN -0.097 nan 8.190 nan 0.000 0.461 691 F N 1.580 121.523 119.950 -0.011 0.000 2.192 691 F HA -0.193 4.336 4.527 0.003 0.000 0.301 691 F C 2.428 178.378 175.800 0.250 0.000 1.079 691 F CA 2.322 60.315 58.000 -0.011 0.000 1.303 691 F CB -0.245 38.664 39.000 -0.152 0.000 1.024 691 F HN 0.282 nan 8.300 nan 0.000 0.494 692 H N -1.282 118.118 119.070 0.550 0.000 2.539 692 H HA 0.099 4.658 4.556 0.004 0.000 0.269 692 H C 0.333 175.912 175.328 0.419 0.000 0.980 692 H CA 0.172 56.511 56.048 0.484 0.000 1.152 692 H CB -0.001 30.013 29.762 0.420 0.000 1.407 692 H HN 0.225 nan 8.280 nan 0.000 0.564 693 Q N 2.093 122.179 119.800 0.477 0.000 2.331 693 Q HA 0.126 4.468 4.340 0.004 0.000 0.257 693 Q C -0.555 175.690 176.000 0.407 0.000 0.957 693 Q CA -0.285 55.744 55.803 0.377 0.000 0.923 693 Q CB 0.553 29.479 28.738 0.313 0.000 1.212 693 Q HN 0.225 nan 8.270 nan 0.000 0.443 694 E N 3.581 123.969 120.200 0.313 0.000 2.413 694 E HA 0.170 4.523 4.350 0.004 0.000 0.263 694 E C -0.486 176.259 176.600 0.241 0.000 1.015 694 E CA 0.495 57.040 56.400 0.241 0.000 0.916 694 E CB 0.661 30.485 29.700 0.207 0.000 0.947 694 E HN 0.604 nan 8.360 nan 0.000 0.440 695 M N 2.642 122.392 119.600 0.251 0.000 2.550 695 M HA 0.418 4.900 4.480 0.004 0.000 0.292 695 M C -1.071 175.365 176.300 0.226 0.000 1.221 695 M CA -0.701 54.765 55.300 0.277 0.000 0.873 695 M CB 1.775 34.582 32.600 0.346 0.000 1.727 695 M HN 0.235 nan 8.290 nan 0.000 0.459 696 L N 1.751 123.125 121.223 0.251 0.000 2.333 696 L HA 0.512 4.855 4.340 0.004 0.000 0.280 696 L C -0.582 176.404 176.870 0.193 0.000 1.004 696 L CA -0.433 54.556 54.840 0.249 0.000 0.820 696 L CB 1.713 43.979 42.059 0.345 0.000 1.247 696 L HN 0.718 nan 8.230 nan 0.000 0.416 697 N N 3.227 122.030 118.700 0.171 0.000 2.408 697 N HA 0.539 5.281 4.740 0.004 0.000 0.280 697 N C -1.697 173.912 175.510 0.165 0.000 1.002 697 N CA -0.349 52.739 53.050 0.065 0.000 0.907 697 N CB 1.315 39.846 38.487 0.073 0.000 1.161 697 N HN 0.497 nan 8.380 nan 0.000 0.488 698 Y N 0.022 120.351 120.300 0.049 0.000 2.689 698 Y HA 0.468 5.020 4.550 0.004 0.000 0.333 698 Y C -1.372 174.541 175.900 0.022 0.000 1.208 698 Y CA -1.338 56.785 58.100 0.038 0.000 1.055 698 Y CB 0.874 39.368 38.460 0.056 0.000 1.304 698 Y HN 0.199 nan 8.280 nan 0.000 0.455 699 R N 2.146 122.770 120.500 0.207 0.000 2.246 699 R HA 0.609 4.952 4.340 0.004 0.000 0.332 699 R C -1.364 175.003 176.300 0.112 0.000 0.974 699 R CA -0.572 55.579 56.100 0.086 0.000 0.837 699 R CB 1.178 31.512 30.300 0.057 0.000 1.145 699 R HN 0.623 nan 8.270 nan 0.000 0.467 700 L N 2.057 123.317 121.223 0.062 0.000 2.344 700 L HA 0.509 4.852 4.340 0.004 0.000 0.272 700 L C 0.619 177.498 176.870 0.015 0.000 1.035 700 L CA -0.776 54.101 54.840 0.061 0.000 0.807 700 L CB 1.980 44.071 42.059 0.052 0.000 1.237 700 L HN 0.613 nan 8.230 nan 0.000 0.442 701 T N -0.704 113.868 114.554 0.031 0.000 2.925 701 T HA 0.565 4.917 4.350 0.004 0.000 0.285 701 T C -2.589 172.152 174.700 0.068 0.000 1.021 701 T CA -2.196 59.915 62.100 0.018 0.000 1.042 701 T CB 1.565 70.447 68.868 0.023 0.000 1.037 701 T HN 0.205 nan 8.240 nan 0.000 0.481 702 P HA 0.322 nan 4.420 nan 0.000 0.270 702 P C -0.570 176.635 177.300 -0.158 0.000 1.223 702 P CA -0.242 62.816 63.100 -0.070 0.000 0.785 702 P CB 0.460 32.105 31.700 -0.091 0.000 0.923 703 S N -0.182 115.366 115.700 -0.252 0.000 2.570 703 S HA 0.624 5.096 4.470 0.004 0.000 0.270 703 S C -1.316 173.040 174.600 -0.407 0.000 1.149 703 S CA -0.843 57.193 58.200 -0.273 0.000 0.837 703 S CB 0.610 63.732 63.200 -0.130 0.000 1.124 703 S HN 0.125 nan 8.310 nan 0.000 0.465 704 F N 1.557 121.414 119.950 -0.155 0.000 2.410 704 F HA 0.567 5.096 4.527 0.004 0.000 0.349 704 F C 0.930 176.594 175.800 -0.227 0.000 1.117 704 F CA -0.256 57.635 58.000 -0.182 0.000 1.104 704 F CB 1.193 40.038 39.000 -0.258 0.000 1.122 704 F HN 0.500 nan 8.300 nan 0.000 0.483 705 E N 2.350 122.539 120.200 -0.019 0.000 2.299 705 E HA 0.288 4.641 4.350 0.004 0.000 0.265 705 E C -1.177 175.313 176.600 -0.182 0.000 0.911 705 E CA -0.907 55.414 56.400 -0.131 0.000 0.789 705 E CB 1.921 31.603 29.700 -0.031 0.000 1.246 705 E HN 0.456 nan 8.360 nan 0.000 0.427 706 Y N 0.760 121.076 120.300 0.027 0.000 2.299 706 Y HA 0.152 4.705 4.550 0.004 0.000 0.335 706 Y C 0.957 176.851 175.900 -0.009 0.000 1.287 706 Y CA -0.034 58.070 58.100 0.007 0.000 1.424 706 Y CB 0.860 39.313 38.460 -0.012 0.000 1.326 706 Y HN 0.256 nan 8.280 nan 0.000 0.567 707 Q N 0.545 120.432 119.800 0.145 0.000 2.416 707 Q HA 0.560 4.903 4.340 0.004 0.000 0.281 707 Q C -3.065 172.905 176.000 -0.051 0.000 1.067 707 Q CA -2.540 53.280 55.803 0.028 0.000 0.809 707 Q CB 1.590 30.328 28.738 -0.001 0.000 1.418 707 Q HN 0.283 nan 8.270 nan 0.000 0.411 708 P HA 0.068 nan 4.420 nan 0.000 0.269 708 P C -0.812 176.274 177.300 -0.357 0.000 1.209 708 P CA -0.097 62.885 63.100 -0.198 0.000 0.776 708 P CB 0.385 31.980 31.700 -0.175 0.000 0.876 709 D N 3.398 123.465 120.400 -0.555 0.000 2.488 709 D HA -0.018 4.625 4.640 0.004 0.000 0.238 709 D C -1.324 174.317 176.300 -1.099 0.000 1.138 709 D CA -0.654 52.723 54.000 -1.039 0.000 0.873 709 D CB 0.409 40.171 40.800 -1.730 0.000 1.183 709 D HN 0.240 nan 8.370 nan 0.000 0.458 710 P HA -0.094 nan 4.420 nan 0.000 0.221 710 P C 1.337 178.101 177.300 -0.892 0.000 1.150 710 P CA 0.814 63.335 63.100 -0.964 0.000 0.800 710 P CB -0.123 30.738 31.700 -1.399 0.000 0.787 711 W N -0.157 120.690 121.300 -0.755 0.000 2.525 711 W HA 0.053 4.715 4.660 0.004 0.000 0.259 711 W C 1.306 177.833 176.519 0.014 0.000 1.253 711 W CA 0.378 57.573 57.345 -0.249 0.000 1.262 711 W CB -2.064 27.431 29.460 0.058 0.000 1.122 711 W HN -0.161 nan 8.180 nan 0.000 0.607 712 N N 0.446 118.968 118.700 -0.298 0.000 2.376 712 N HA -0.074 4.668 4.740 0.004 0.000 0.177 712 N C 1.677 177.160 175.510 -0.046 0.000 1.024 712 N CA 2.299 55.283 53.050 -0.109 0.000 0.893 712 N CB -0.406 37.946 38.487 -0.226 0.000 0.980 712 N HN 0.495 nan 8.380 nan 0.000 0.439 713 T N -3.393 111.099 114.554 -0.104 0.000 2.978 713 T HA 0.042 4.394 4.350 0.004 0.000 0.248 713 T C 0.718 175.404 174.700 -0.023 0.000 1.018 713 T CA -0.190 61.871 62.100 -0.065 0.000 1.026 713 T CB -0.278 68.524 68.868 -0.110 0.000 1.032 713 T HN 0.109 nan 8.240 nan 0.000 0.485 714 H N 1.547 120.551 119.070 -0.110 0.000 3.034 714 H HA 0.385 4.943 4.556 0.004 0.000 0.324 714 H C -0.610 174.659 175.328 -0.099 0.000 1.015 714 H CA 0.096 56.064 56.048 -0.134 0.000 1.429 714 H CB 0.388 30.051 29.762 -0.165 0.000 1.429 714 H HN 0.061 nan 8.280 nan 0.000 0.585 715 V N 7.335 126.784 119.914 -0.775 0.000 2.368 715 V HA 0.028 4.150 4.120 0.004 0.000 0.266 715 V C -0.358 175.327 176.094 -0.683 0.000 1.045 715 V CA -0.405 61.609 62.300 -0.477 0.000 0.899 715 V CB -0.191 31.466 31.823 -0.276 0.000 1.006 715 V HN 0.745 nan 8.190 nan 0.000 0.470 716 W N 5.455 126.654 121.300 -0.168 0.000 2.238 716 W HA 0.362 5.025 4.660 0.004 0.000 0.321 716 W C 0.871 177.390 176.519 -0.000 0.000 1.293 716 W CA -0.311 57.057 57.345 0.039 0.000 1.204 716 W CB 0.523 30.064 29.460 0.135 0.000 1.167 716 W HN 0.421 nan 8.180 nan 0.000 0.553 717 K N 0.000 120.539 120.400 0.232 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.365 56.287 0.130 0.000 0.838 717 K CB 0.000 32.546 32.500 0.077 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543