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 3jt9_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.645 176.300 0.574 0.000 0.893 299 R CA 0.000 56.295 56.100 0.325 0.000 0.921 299 R CB 0.000 30.435 30.300 0.226 0.000 0.687 300 F N 2.209 122.225 119.950 0.109 0.000 2.426 300 F HA 0.548 5.222 4.527 0.244 0.000 0.348 300 F C -0.281 175.567 175.800 0.079 0.000 1.124 300 F CA -0.930 57.142 58.000 0.120 0.000 1.008 300 F CB 1.624 40.658 39.000 0.057 0.000 1.139 300 F HN -0.094 nan 8.300 nan 0.000 0.452 301 L N 3.763 125.095 121.223 0.182 0.000 2.346 301 L HA 0.532 5.018 4.340 0.243 0.000 0.274 301 L C -0.360 176.556 176.870 0.075 0.000 1.007 301 L CA -0.913 53.961 54.840 0.056 0.000 0.818 301 L CB 2.176 44.153 42.059 -0.137 0.000 1.284 301 L HN 0.460 nan 8.230 nan 0.000 0.424 302 K N 2.008 122.437 120.400 0.048 0.000 2.182 302 K HA 0.624 5.090 4.320 0.243 0.000 0.262 302 K C -1.007 175.597 176.600 0.005 0.000 0.957 302 K CA -0.634 55.667 56.287 0.023 0.000 0.842 302 K CB 2.309 34.814 32.500 0.008 0.000 1.099 302 K HN 0.409 nan 8.250 nan 0.000 0.438 303 V N -0.318 119.571 119.914 -0.042 0.000 2.604 303 V HA 0.554 4.820 4.120 0.243 0.000 0.305 303 V C -0.787 175.237 176.094 -0.117 0.000 1.043 303 V CA -0.939 61.332 62.300 -0.047 0.000 0.888 303 V CB 1.571 33.376 31.823 -0.031 0.000 0.995 303 V HN 0.713 nan 8.190 nan 0.000 0.429 304 K N 3.544 123.881 120.400 -0.104 0.000 2.221 304 K HA 0.438 4.904 4.320 0.243 0.000 0.258 304 K C -0.586 175.899 176.600 -0.192 0.000 0.944 304 K CA -0.665 55.461 56.287 -0.267 0.000 0.823 304 K CB 1.488 33.650 32.500 -0.563 0.000 1.113 304 K HN 0.913 nan 8.250 nan 0.000 0.431 305 N N 3.906 122.495 118.700 -0.186 0.000 2.422 305 N HA 0.078 4.964 4.740 0.243 0.000 0.266 305 N C -0.328 175.126 175.510 -0.093 0.000 1.007 305 N CA -0.254 52.783 53.050 -0.021 0.000 0.941 305 N CB 0.502 39.001 38.487 0.020 0.000 1.115 305 N HN 0.670 nan 8.380 nan 0.000 0.492 306 W N 2.170 123.547 121.300 0.129 0.000 3.047 306 W HA 0.130 4.936 4.660 0.243 0.000 0.250 306 W C 1.817 178.397 176.519 0.103 0.000 1.314 306 W CA -0.182 57.236 57.345 0.122 0.000 1.540 306 W CB 0.460 30.013 29.460 0.154 0.000 1.127 306 W HN 0.647 nan 8.180 nan 0.000 0.679 307 E N -0.630 119.706 120.200 0.226 0.000 2.251 307 E HA -0.062 4.434 4.350 0.243 0.000 0.194 307 E C 2.097 178.709 176.600 0.021 0.000 0.964 307 E CA 1.630 58.061 56.400 0.051 0.000 0.868 307 E CB 0.067 29.695 29.700 -0.120 0.000 0.828 307 E HN 0.099 nan 8.360 nan 0.000 0.481 308 T N -2.936 111.627 114.554 0.014 0.000 3.010 308 T HA 0.150 4.646 4.350 0.243 0.000 0.257 308 T C 0.256 174.924 174.700 -0.054 0.000 1.020 308 T CA 0.293 62.383 62.100 -0.017 0.000 0.938 308 T CB 0.241 69.100 68.868 -0.014 0.000 1.049 308 T HN -0.050 nan 8.240 nan 0.000 0.522 309 D N 0.253 120.594 120.400 -0.098 0.000 3.006 309 D HA -0.133 4.653 4.640 0.243 0.000 0.208 309 D C 0.022 176.222 176.300 -0.166 0.000 1.116 309 D CA 0.547 54.444 54.000 -0.172 0.000 0.998 309 D CB -1.869 38.855 40.800 -0.126 0.000 1.124 309 D HN 0.439 nan 8.370 nan 0.000 0.413 310 V N 1.039 120.878 119.914 -0.125 0.000 2.540 310 V HA 0.087 4.353 4.120 0.243 0.000 0.297 310 V C 0.860 176.857 176.094 -0.161 0.000 1.024 310 V CA 0.176 62.404 62.300 -0.119 0.000 1.105 310 V CB 1.441 33.211 31.823 -0.088 0.000 0.938 310 V HN -0.046 nan 8.190 nan 0.000 0.482 311 V N 7.353 127.175 119.914 -0.153 0.000 2.448 311 V HA 0.521 4.787 4.120 0.243 0.000 0.295 311 V C -0.130 175.868 176.094 -0.161 0.000 1.025 311 V CA -0.505 61.697 62.300 -0.164 0.000 0.859 311 V CB 1.661 33.401 31.823 -0.139 0.000 0.988 311 V HN 0.625 nan 8.190 nan 0.000 0.431 312 L N 3.387 124.474 121.223 -0.227 0.000 2.342 312 L HA 0.671 5.157 4.340 0.243 0.000 0.271 312 L C -0.012 176.783 176.870 -0.126 0.000 1.008 312 L CA -0.457 54.214 54.840 -0.283 0.000 0.818 312 L CB 2.485 44.078 42.059 -0.776 0.000 1.296 312 L HN 0.517 nan 8.230 nan 0.000 0.427 313 T N 0.226 114.814 114.554 0.057 0.000 2.758 313 T HA 0.179 4.675 4.350 0.243 0.000 0.285 313 T C -0.702 174.168 174.700 0.284 0.000 0.981 313 T CA -0.413 61.772 62.100 0.141 0.000 0.965 313 T CB 1.074 70.007 68.868 0.109 0.000 0.927 313 T HN 0.430 nan 8.240 nan 0.000 0.448 314 D N 2.587 123.153 120.400 0.276 0.000 2.317 314 D HA 0.176 4.962 4.640 0.243 0.000 0.234 314 D C 0.887 177.204 176.300 0.028 0.000 1.112 314 D CA -0.272 53.860 54.000 0.220 0.000 0.840 314 D CB 1.421 42.401 40.800 0.299 0.000 1.078 314 D HN 0.623 nan 8.370 nan 0.000 0.486 315 T N 1.065 115.510 114.554 -0.181 0.000 2.985 315 T HA -0.026 4.470 4.350 0.243 0.000 0.254 315 T C 1.789 176.239 174.700 -0.416 0.000 1.021 315 T CA -0.270 61.572 62.100 -0.432 0.000 0.957 315 T CB 0.178 68.666 68.868 -0.633 0.000 1.047 315 T HN 0.248 nan 8.240 nan 0.000 0.511 316 L N 3.021 124.082 121.223 -0.270 0.000 2.141 316 L HA -0.037 4.449 4.340 0.243 0.000 0.209 316 L C 2.605 179.227 176.870 -0.413 0.000 1.094 316 L CA 1.751 56.442 54.840 -0.250 0.000 0.763 316 L CB -0.870 41.127 42.059 -0.104 0.000 0.908 316 L HN 0.567 nan 8.230 nan 0.000 0.437 317 H N -0.827 117.803 119.070 -0.734 0.000 2.489 317 H HA -0.162 4.539 4.556 0.243 0.000 0.295 317 H C 1.811 176.829 175.328 -0.517 0.000 1.082 317 H CA 1.594 56.940 56.048 -1.169 0.000 1.295 317 H CB -0.767 28.302 29.762 -1.156 0.000 1.380 317 H HN 0.445 nan 8.280 nan 0.000 0.548 318 L N 0.415 121.031 121.223 -1.011 0.000 2.456 318 L HA -0.048 4.438 4.340 0.243 0.000 0.224 318 L C 1.910 178.599 176.870 -0.302 0.000 1.148 318 L CA 0.929 55.417 54.840 -0.586 0.000 0.825 318 L CB -0.143 41.607 42.059 -0.516 0.000 0.937 318 L HN 0.174 nan 8.230 nan 0.000 0.450 319 K N -0.413 119.827 120.400 -0.268 0.000 2.374 319 K HA 0.074 4.541 4.320 0.243 0.000 0.196 319 K C 0.939 177.494 176.600 -0.074 0.000 1.023 319 K CA -0.141 56.064 56.287 -0.136 0.000 1.103 319 K CB 0.440 32.877 32.500 -0.105 0.000 0.848 319 K HN 0.123 nan 8.250 nan 0.000 0.528 320 S N 0.361 116.002 115.700 -0.098 0.000 2.552 320 S HA -0.052 4.564 4.470 0.243 0.000 0.289 320 S C 0.981 175.589 174.600 0.014 0.000 1.304 320 S CA 0.372 58.578 58.200 0.010 0.000 1.063 320 S CB 1.057 64.262 63.200 0.009 0.000 0.848 320 S HN 0.232 nan 8.310 nan 0.000 0.499 321 T N 4.192 118.772 114.554 0.042 0.000 3.238 321 T HA 0.313 4.809 4.350 0.243 0.000 0.242 321 T C 0.728 175.446 174.700 0.031 0.000 0.980 321 T CA 0.013 62.129 62.100 0.027 0.000 1.235 321 T CB -0.584 68.299 68.868 0.024 0.000 1.069 321 T HN 0.597 nan 8.240 nan 0.000 0.407 322 L N 1.653 122.898 121.223 0.037 0.000 2.456 322 L HA 0.426 4.912 4.340 0.243 0.000 0.246 322 L C 0.266 177.163 176.870 0.044 0.000 1.238 322 L CA -0.257 54.602 54.840 0.033 0.000 0.826 322 L CB 0.111 42.184 42.059 0.023 0.000 1.150 322 L HN 0.301 nan 8.230 nan 0.000 0.514 323 E N -1.223 119.000 120.200 0.039 0.000 2.191 323 E HA 0.163 4.659 4.350 0.243 0.000 0.274 323 E C 0.355 176.984 176.600 0.047 0.000 0.948 323 E CA -0.120 56.306 56.400 0.043 0.000 0.802 323 E CB 1.699 31.420 29.700 0.036 0.000 1.137 323 E HN 0.681 nan 8.360 nan 0.000 0.397 324 T N -0.361 114.226 114.554 0.055 0.000 2.985 324 T HA 0.122 4.618 4.350 0.243 0.000 0.266 324 T C 1.443 176.173 174.700 0.050 0.000 1.076 324 T CA 0.624 62.758 62.100 0.057 0.000 1.135 324 T CB 0.027 68.937 68.868 0.069 0.000 0.890 324 T HN 0.767 nan 8.240 nan 0.000 0.480 325 G N 0.199 109.027 108.800 0.047 0.000 2.254 325 G HA2 -0.237 3.869 3.960 0.243 0.000 0.225 325 G HA3 -0.237 3.869 3.960 0.243 0.000 0.225 325 G C 0.367 175.294 174.900 0.046 0.000 1.003 325 G CA -0.209 44.919 45.100 0.046 0.000 0.622 325 G HN 0.745 nan 8.290 nan 0.000 0.507 326 C N 1.583 120.910 119.300 0.046 0.000 2.500 326 C HA 0.843 5.449 4.460 0.243 0.000 0.367 326 C C 1.153 176.166 174.990 0.038 0.000 1.283 326 C CA 0.694 59.737 59.018 0.042 0.000 2.456 326 C CB 0.944 28.707 27.740 0.038 0.000 2.457 326 C HN 1.026 nan 8.230 nan 0.000 0.632 327 T N -1.486 113.090 114.554 0.036 0.000 2.831 327 T HA 0.397 4.893 4.350 0.243 0.000 0.287 327 T C 0.310 175.002 174.700 -0.013 0.000 1.070 327 T CA -0.503 61.612 62.100 0.024 0.000 1.010 327 T CB 1.055 69.959 68.868 0.061 0.000 1.264 327 T HN 0.559 nan 8.240 nan 0.000 0.532 328 E N -0.270 119.880 120.200 -0.084 0.000 2.268 328 E HA -0.040 4.456 4.350 0.243 0.000 0.195 328 E C 1.659 178.130 176.600 -0.215 0.000 0.995 328 E CA 1.137 57.435 56.400 -0.169 0.000 0.836 328 E CB -0.223 29.330 29.700 -0.245 0.000 0.763 328 E HN 0.580 nan 8.360 nan 0.000 0.491 329 H N -0.739 118.337 119.070 0.009 0.000 2.465 329 H HA 0.306 5.008 4.556 0.243 0.000 0.289 329 H C 0.391 175.723 175.328 0.007 0.000 1.022 329 H CA 0.460 56.513 56.048 0.007 0.000 1.340 329 H CB 0.673 30.439 29.762 0.008 0.000 1.437 329 H HN 0.131 nan 8.280 nan 0.000 0.539 330 I N 0.564 121.204 120.570 0.117 0.000 2.569 330 I HA 0.170 4.487 4.170 0.243 0.000 0.290 330 I C -0.933 175.212 176.117 0.046 0.000 1.088 330 I CA -0.682 60.661 61.300 0.073 0.000 1.047 330 I CB 1.888 39.931 38.000 0.071 0.000 1.237 330 I HN 0.035 nan 8.210 nan 0.000 0.421 331 C N 7.770 127.090 119.300 0.033 0.000 2.307 331 C HA 0.497 5.104 4.460 0.243 0.000 0.340 331 C C 0.865 175.876 174.990 0.035 0.000 1.275 331 C CA -0.446 58.588 59.018 0.027 0.000 1.811 331 C CB 0.183 27.930 27.740 0.012 0.000 2.372 331 C HN 0.876 nan 8.230 nan 0.000 0.531 332 M N 4.777 124.403 119.600 0.043 0.000 2.576 332 M HA 0.190 4.816 4.480 0.243 0.000 0.322 332 M C 1.848 178.187 176.300 0.066 0.000 1.184 332 M CA 0.077 55.408 55.300 0.052 0.000 0.967 332 M CB 0.176 32.807 32.600 0.052 0.000 1.372 332 M HN 1.002 nan 8.290 nan 0.000 0.509 333 G N 1.002 109.841 108.800 0.064 0.000 2.479 333 G HA2 -0.203 3.903 3.960 0.243 0.000 0.220 333 G HA3 -0.203 3.903 3.960 0.243 0.000 0.220 333 G C 1.422 176.397 174.900 0.125 0.000 1.115 333 G CA 1.446 46.598 45.100 0.087 0.000 0.757 333 G HN 0.576 nan 8.290 nan 0.000 0.560 334 S N -0.348 115.419 115.700 0.113 0.000 2.540 334 S HA 0.342 4.958 4.470 0.243 0.000 0.218 334 S C 0.685 175.370 174.600 0.142 0.000 0.977 334 S CA -0.619 57.666 58.200 0.142 0.000 0.918 334 S CB 0.147 63.413 63.200 0.110 0.000 0.806 334 S HN 0.024 nan 8.310 nan 0.000 0.496 335 I N 2.880 123.520 120.570 0.118 0.000 2.471 335 I HA 0.180 4.497 4.170 0.243 0.000 0.286 335 I C 1.719 177.919 176.117 0.138 0.000 1.079 335 I CA -0.070 61.294 61.300 0.107 0.000 1.398 335 I CB 0.034 38.079 38.000 0.076 0.000 1.403 335 I HN 0.275 nan 8.210 nan 0.000 0.530 336 M N 5.955 125.643 119.600 0.145 0.000 2.117 336 M HA -0.081 4.545 4.480 0.243 0.000 0.262 336 M C 0.352 176.702 176.300 0.083 0.000 1.065 336 M CA 1.840 57.241 55.300 0.168 0.000 1.114 336 M CB -0.197 32.488 32.600 0.141 0.000 1.361 336 M HN 0.416 nan 8.290 nan 0.000 0.408 337 L N 0.187 121.435 121.223 0.043 0.000 2.470 337 L HA 0.406 4.892 4.340 0.243 0.000 0.253 337 L C -2.177 174.723 176.870 0.050 0.000 1.163 337 L CA -1.681 53.180 54.840 0.035 0.000 0.932 337 L CB 0.035 42.067 42.059 -0.046 0.000 1.213 337 L HN -0.043 nan 8.230 nan 0.000 0.485 351 K N 0.165 120.587 120.400 0.036 0.000 2.148 351 K HA -0.092 4.374 4.320 0.243 0.000 0.204 351 K C 1.163 177.804 176.600 0.070 0.000 1.050 351 K CA 1.479 57.796 56.287 0.049 0.000 0.942 351 K CB -0.131 32.383 32.500 0.022 0.000 0.724 351 K HN 0.444 nan 8.250 nan 0.000 0.446 352 D N 1.294 121.726 120.400 0.054 0.000 2.084 352 D HA -0.159 4.627 4.640 0.243 0.000 0.194 352 D C 1.997 178.343 176.300 0.076 0.000 0.990 352 D CA 1.410 55.447 54.000 0.061 0.000 0.826 352 D CB -0.105 40.718 40.800 0.040 0.000 0.971 352 D HN 0.297 nan 8.370 nan 0.000 0.453 353 Q N -0.320 119.516 119.800 0.060 0.000 2.172 353 Q HA -0.021 4.465 4.340 0.243 0.000 0.200 353 Q C 2.025 178.066 176.000 0.069 0.000 0.964 353 Q CA 0.418 56.253 55.803 0.053 0.000 0.855 353 Q CB -0.060 28.700 28.738 0.037 0.000 0.918 353 Q HN 0.160 nan 8.270 nan 0.000 0.444 354 L N 0.100 121.380 121.223 0.095 0.000 2.093 354 L HA -0.068 4.418 4.340 0.243 0.000 0.208 354 L C 1.959 178.919 176.870 0.150 0.000 1.085 354 L CA 1.515 56.430 54.840 0.125 0.000 0.755 354 L CB -0.546 41.601 42.059 0.147 0.000 0.904 354 L HN 0.152 nan 8.230 nan 0.000 0.435 355 F N 1.595 121.550 119.950 0.007 0.000 2.134 355 F HA -0.037 4.636 4.527 0.243 0.000 0.299 355 F C -0.560 175.233 175.800 -0.012 0.000 1.097 355 F CA 1.053 59.036 58.000 -0.028 0.000 1.264 355 F CB -1.689 37.286 39.000 -0.041 0.000 1.001 355 F HN 0.168 nan 8.300 nan 0.000 0.479 356 P HA -0.187 nan 4.420 nan 0.000 0.216 356 P C 2.227 179.428 177.300 -0.165 0.000 1.150 356 P CA 1.693 64.667 63.100 -0.211 0.000 0.837 356 P CB -0.232 31.431 31.700 -0.061 0.000 0.786 357 L N -0.619 120.566 121.223 -0.064 0.000 2.012 357 L HA -0.186 4.301 4.340 0.243 0.000 0.210 357 L C 2.729 179.615 176.870 0.027 0.000 1.073 357 L CA 1.790 56.632 54.840 0.003 0.000 0.748 357 L CB -1.305 40.779 42.059 0.041 0.000 0.891 357 L HN -0.047 nan 8.230 nan 0.000 0.431 358 A N 0.144 122.947 122.820 -0.028 0.000 1.858 358 A HA -0.273 4.193 4.320 0.243 0.000 0.216 358 A C 2.389 179.916 177.584 -0.096 0.000 1.190 358 A CA 2.106 54.120 52.037 -0.038 0.000 0.617 358 A CB -0.527 18.290 19.000 -0.305 0.000 0.827 358 A HN 0.337 nan 8.150 nan 0.000 0.443 359 K N -0.274 119.896 120.400 -0.382 0.000 2.020 359 K HA -0.250 4.216 4.320 0.243 0.000 0.212 359 K C 2.145 178.687 176.600 -0.097 0.000 1.050 359 K CA 1.865 57.945 56.287 -0.345 0.000 0.929 359 K CB -0.264 31.882 32.500 -0.590 0.000 0.714 359 K HN 0.599 nan 8.250 nan 0.000 0.443 360 E N -0.269 119.894 120.200 -0.061 0.000 2.065 360 E HA -0.255 4.241 4.350 0.243 0.000 0.201 360 E C 1.939 178.605 176.600 0.110 0.000 1.016 360 E CA 1.761 58.180 56.400 0.032 0.000 0.818 360 E CB -0.263 29.458 29.700 0.034 0.000 0.749 360 E HN 0.408 nan 8.360 nan 0.000 0.453 361 F N 1.208 121.171 119.950 0.023 0.000 2.102 361 F HA -0.141 4.533 4.527 0.245 0.000 0.298 361 F C 2.087 177.941 175.800 0.089 0.000 1.105 361 F CA 1.348 59.393 58.000 0.074 0.000 1.239 361 F CB -0.326 38.734 39.000 0.100 0.000 0.991 361 F HN -0.013 nan 8.300 nan 0.000 0.474 362 L N -0.007 121.185 121.223 -0.051 0.000 2.083 362 L HA -0.212 4.274 4.340 0.243 0.000 0.209 362 L C 2.130 178.976 176.870 -0.041 0.000 1.083 362 L CA 1.360 56.164 54.840 -0.059 0.000 0.752 362 L CB -0.931 41.207 42.059 0.132 0.000 0.899 362 L HN 0.077 nan 8.230 nan 0.000 0.433 363 D N 0.094 120.499 120.400 0.009 0.000 2.104 363 D HA -0.238 4.548 4.640 0.243 0.000 0.194 363 D C 2.306 178.615 176.300 0.016 0.000 0.994 363 D CA 1.633 55.666 54.000 0.055 0.000 0.830 363 D CB -0.230 40.698 40.800 0.214 0.000 0.959 363 D HN 0.538 nan 8.370 nan 0.000 0.452 364 Q N -0.672 119.089 119.800 -0.065 0.000 2.079 364 Q HA -0.213 4.273 4.340 0.243 0.000 0.200 364 Q C 2.181 177.982 176.000 -0.332 0.000 0.974 364 Q CA 1.020 56.757 55.803 -0.111 0.000 0.840 364 Q CB -0.760 27.964 28.738 -0.024 0.000 0.898 364 Q HN 0.383 nan 8.270 nan 0.000 0.430 365 Y N 0.950 120.775 120.300 -0.793 0.000 2.070 365 Y HA -0.311 4.386 4.550 0.244 0.000 0.280 365 Y C 1.783 177.225 175.900 -0.765 0.000 1.148 365 Y CA 1.760 59.151 58.100 -1.180 0.000 1.125 365 Y CB -0.610 37.078 38.460 -1.286 0.000 0.975 365 Y HN 0.081 nan 8.280 nan 0.000 0.492 366 Y N -0.758 119.134 120.300 -0.680 0.000 2.274 366 Y HA -0.207 4.489 4.550 0.243 0.000 0.290 366 Y C 3.084 178.732 175.900 -0.421 0.000 1.145 366 Y CA 1.756 59.458 58.100 -0.664 0.000 1.203 366 Y CB -0.747 37.209 38.460 -0.838 0.000 0.984 366 Y HN 0.230 nan 8.280 nan 0.000 0.533 367 S N -0.567 115.071 115.700 -0.104 0.000 2.382 367 S HA -0.201 4.415 4.470 0.243 0.000 0.228 367 S C 2.350 176.867 174.600 -0.139 0.000 1.027 367 S CA 1.490 59.689 58.200 -0.002 0.000 0.991 367 S CB -0.639 62.582 63.200 0.034 0.000 0.823 367 S HN 0.590 nan 8.310 nan 0.000 0.469 368 S N 1.777 117.323 115.700 -0.256 0.000 2.423 368 S HA -0.043 4.573 4.470 0.243 0.000 0.231 368 S C 1.609 176.063 174.600 -0.243 0.000 1.014 368 S CA 1.011 59.092 58.200 -0.199 0.000 0.965 368 S CB -0.915 62.200 63.200 -0.141 0.000 0.785 368 S HN 0.810 nan 8.310 nan 0.000 0.495 369 I N -2.288 118.026 120.570 -0.426 0.000 3.891 369 I HA 0.426 4.742 4.170 0.243 0.000 0.331 369 I C -0.077 175.918 176.117 -0.202 0.000 1.406 369 I CA -0.677 60.413 61.300 -0.351 0.000 1.139 369 I CB -0.545 37.120 38.000 -0.558 0.000 1.056 369 I HN -0.002 nan 8.210 nan 0.000 0.399 370 K N 2.020 122.337 120.400 -0.138 0.000 3.077 370 K HA -0.175 4.291 4.320 0.243 0.000 0.264 370 K C -0.168 176.425 176.600 -0.010 0.000 1.008 370 K CA 0.733 56.989 56.287 -0.052 0.000 0.740 370 K CB -1.466 31.010 32.500 -0.039 0.000 1.273 370 K HN 0.651 nan 8.250 nan 0.000 0.477 371 R N 0.286 120.790 120.500 0.007 0.000 2.727 371 R HA 0.143 4.629 4.340 0.243 0.000 0.410 371 R C -0.243 176.130 176.300 0.122 0.000 1.101 371 R CA -0.519 55.633 56.100 0.086 0.000 1.045 371 R CB 0.192 30.573 30.300 0.134 0.000 1.380 371 R HN 0.106 nan 8.270 nan 0.000 0.587 372 F N 1.743 121.687 119.950 -0.011 0.000 2.608 372 F HA 0.133 4.806 4.527 0.243 0.000 0.380 372 F C 1.490 177.379 175.800 0.148 0.000 1.083 372 F CA 1.816 59.831 58.000 0.026 0.000 1.266 372 F CB 0.666 39.658 39.000 -0.014 0.000 1.076 372 F HN 0.573 nan 8.300 nan 0.000 0.574 373 G N 3.389 112.123 108.800 -0.110 0.000 2.153 373 G HA2 -0.290 3.816 3.960 0.243 0.000 0.252 373 G HA3 -0.290 3.816 3.960 0.243 0.000 0.252 373 G C 0.210 175.065 174.900 -0.075 0.000 0.994 373 G CA 0.394 45.408 45.100 -0.143 0.000 0.698 373 G HN 1.125 nan 8.290 nan 0.000 0.521 374 S N -1.166 114.514 115.700 -0.033 0.000 2.645 374 S HA 0.572 5.188 4.470 0.243 0.000 0.266 374 S C 1.356 175.898 174.600 -0.097 0.000 1.258 374 S CA 0.369 58.549 58.200 -0.034 0.000 0.990 374 S CB 1.878 65.089 63.200 0.019 0.000 0.967 374 S HN 0.412 nan 8.310 nan 0.000 0.556 375 K N 0.594 120.953 120.400 -0.068 0.000 2.063 375 K HA -0.114 4.352 4.320 0.243 0.000 0.208 375 K C 2.232 178.777 176.600 -0.092 0.000 1.048 375 K CA 1.353 57.591 56.287 -0.082 0.000 0.928 375 K CB -0.888 31.584 32.500 -0.047 0.000 0.713 375 K HN 0.763 nan 8.250 nan 0.000 0.442 376 A N 0.425 123.216 122.820 -0.048 0.000 1.933 376 A HA -0.239 4.227 4.320 0.243 0.000 0.218 376 A C 2.027 179.468 177.584 -0.240 0.000 1.175 376 A CA 1.807 53.832 52.037 -0.020 0.000 0.628 376 A CB -0.929 18.147 19.000 0.125 0.000 0.814 376 A HN 0.624 nan 8.150 nan 0.000 0.444 377 H N -1.152 117.532 119.070 -0.644 0.000 2.270 377 H HA -0.142 4.560 4.556 0.243 0.000 0.299 377 H C 2.044 176.991 175.328 -0.635 0.000 1.077 377 H CA 1.639 56.972 56.048 -1.191 0.000 1.294 377 H CB -0.084 29.123 29.762 -0.924 0.000 1.371 377 H HN 0.331 nan 8.280 nan 0.000 0.491 378 M N 0.894 120.212 119.600 -0.471 0.000 2.149 378 M HA -0.151 4.475 4.480 0.243 0.000 0.261 378 M C 1.648 177.811 176.300 -0.229 0.000 1.064 378 M CA 1.122 56.185 55.300 -0.396 0.000 1.102 378 M CB -0.793 31.633 32.600 -0.290 0.000 1.369 378 M HN 0.349 nan 8.290 nan 0.000 0.408 379 D N -0.135 120.165 120.400 -0.168 0.000 2.117 379 D HA -0.140 4.646 4.640 0.243 0.000 0.198 379 D C 2.098 178.362 176.300 -0.060 0.000 0.982 379 D CA 1.145 55.091 54.000 -0.090 0.000 0.828 379 D CB -0.260 40.508 40.800 -0.053 0.000 0.967 379 D HN 0.319 nan 8.370 nan 0.000 0.464 380 R N 0.315 120.777 120.500 -0.063 0.000 2.092 380 R HA -0.068 4.418 4.340 0.243 0.000 0.231 380 R C 2.083 178.389 176.300 0.010 0.000 1.119 380 R CA 0.773 56.884 56.100 0.018 0.000 0.970 380 R CB -0.617 29.756 30.300 0.121 0.000 0.864 380 R HN 0.040 nan 8.270 nan 0.000 0.440 381 L N 1.066 122.263 121.223 -0.043 0.000 2.017 381 L HA -0.116 4.370 4.340 0.243 0.000 0.208 381 L C 2.294 179.194 176.870 0.050 0.000 1.073 381 L CA 2.041 56.888 54.840 0.010 0.000 0.745 381 L CB -0.739 41.268 42.059 -0.086 0.000 0.894 381 L HN 0.285 nan 8.230 nan 0.000 0.432 382 E N -0.042 120.142 120.200 -0.027 0.000 2.038 382 E HA -0.296 4.200 4.350 0.243 0.000 0.195 382 E C 2.164 178.736 176.600 -0.047 0.000 1.000 382 E CA 1.890 58.260 56.400 -0.049 0.000 0.803 382 E CB -0.238 29.424 29.700 -0.064 0.000 0.750 382 E HN 0.562 nan 8.360 nan 0.000 0.448 383 E N -0.616 119.572 120.200 -0.020 0.000 2.085 383 E HA -0.158 4.338 4.350 0.243 0.000 0.194 383 E C 2.035 178.636 176.600 0.000 0.000 0.994 383 E CA 1.548 57.946 56.400 -0.003 0.000 0.801 383 E CB -0.005 29.709 29.700 0.024 0.000 0.743 383 E HN 0.197 nan 8.360 nan 0.000 0.453 384 V N 1.350 121.266 119.914 0.004 0.000 2.379 384 V HA -0.228 4.038 4.120 0.243 0.000 0.245 384 V C 2.280 178.335 176.094 -0.064 0.000 1.044 384 V CA 1.942 64.216 62.300 -0.043 0.000 1.036 384 V CB -0.844 30.875 31.823 -0.173 0.000 0.664 384 V HN 0.388 nan 8.190 nan 0.000 0.453 385 N N 0.494 119.148 118.700 -0.077 0.000 2.061 385 N HA -0.222 4.664 4.740 0.243 0.000 0.193 385 N C 1.814 177.155 175.510 -0.282 0.000 1.030 385 N CA 1.702 54.505 53.050 -0.410 0.000 0.856 385 N CB -0.147 37.993 38.487 -0.579 0.000 1.023 385 N HN 0.412 nan 8.380 nan 0.000 0.424 386 K N 0.038 120.344 120.400 -0.158 0.000 2.057 386 K HA -0.181 4.285 4.320 0.243 0.000 0.207 386 K C 1.946 178.509 176.600 -0.063 0.000 1.049 386 K CA 1.327 57.551 56.287 -0.105 0.000 0.931 386 K CB -0.196 32.266 32.500 -0.064 0.000 0.714 386 K HN 0.445 nan 8.250 nan 0.000 0.440 387 E N 1.086 121.271 120.200 -0.026 0.000 2.150 387 E HA -0.131 4.365 4.350 0.243 0.000 0.193 387 E C 1.945 178.569 176.600 0.040 0.000 0.985 387 E CA 0.656 57.074 56.400 0.029 0.000 0.814 387 E CB 0.065 29.818 29.700 0.088 0.000 0.752 387 E HN 0.234 nan 8.360 nan 0.000 0.466 388 I N 0.909 121.491 120.570 0.019 0.000 2.193 388 I HA -0.198 4.118 4.170 0.243 0.000 0.240 388 I C 2.456 178.564 176.117 -0.014 0.000 1.084 388 I CA 0.760 62.081 61.300 0.035 0.000 1.365 388 I CB -0.268 37.756 38.000 0.040 0.000 1.064 388 I HN 0.078 nan 8.210 nan 0.000 0.410 389 E N 0.514 120.670 120.200 -0.073 0.000 2.097 389 E HA -0.258 4.238 4.350 0.243 0.000 0.196 389 E C 2.306 178.882 176.600 -0.039 0.000 1.000 389 E CA 1.971 58.327 56.400 -0.073 0.000 0.804 389 E CB -0.211 29.422 29.700 -0.112 0.000 0.740 389 E HN 0.433 nan 8.360 nan 0.000 0.454 390 S N -0.317 115.366 115.700 -0.029 0.000 2.387 390 S HA -0.068 4.548 4.470 0.243 0.000 0.221 390 S C 2.033 176.633 174.600 -0.001 0.000 1.041 390 S CA 1.677 59.868 58.200 -0.015 0.000 0.959 390 S CB -0.080 63.113 63.200 -0.012 0.000 0.843 390 S HN 0.323 nan 8.310 nan 0.000 0.488 391 T N -1.189 113.372 114.554 0.012 0.000 3.069 391 T HA 0.249 4.745 4.350 0.243 0.000 0.252 391 T C 1.160 175.873 174.700 0.021 0.000 1.053 391 T CA 1.115 63.227 62.100 0.019 0.000 0.964 391 T CB -0.244 68.643 68.868 0.032 0.000 1.005 391 T HN 1.248 nan 8.240 nan 0.000 0.532 392 S N -0.971 114.744 115.700 0.025 0.000 3.011 392 S HA -0.233 4.383 4.470 0.243 0.000 0.278 392 S C 0.351 174.984 174.600 0.056 0.000 1.300 392 S CA 1.601 59.819 58.200 0.031 0.000 1.248 392 S CB -2.768 60.439 63.200 0.011 0.000 1.517 392 S HN 1.094 nan 8.310 nan 0.000 0.685 393 T N -0.152 114.447 114.554 0.075 0.000 2.654 393 T HA 0.733 5.229 4.350 0.243 0.000 0.289 393 T C -1.324 173.505 174.700 0.214 0.000 1.062 393 T CA -0.084 62.080 62.100 0.108 0.000 1.041 393 T CB 1.463 70.329 68.868 -0.004 0.000 1.417 393 T HN 1.324 nan 8.240 nan 0.000 0.510 394 Y N -0.698 119.606 120.300 0.006 0.000 2.705 394 Y HA 0.807 5.505 4.550 0.246 0.000 0.332 394 Y C -1.531 174.382 175.900 0.023 0.000 1.221 394 Y CA -1.243 56.872 58.100 0.026 0.000 1.059 394 Y CB 1.057 39.551 38.460 0.058 0.000 1.298 394 Y HN 0.370 nan 8.280 nan 0.000 0.459 395 Q N 2.238 122.061 119.800 0.039 0.000 2.333 395 Q HA 0.471 4.957 4.340 0.243 0.000 0.267 395 Q C -1.015 175.016 176.000 0.051 0.000 1.012 395 Q CA -0.768 55.011 55.803 -0.040 0.000 0.824 395 Q CB 2.795 31.550 28.738 0.029 0.000 1.290 395 Q HN 0.797 nan 8.270 nan 0.000 0.449 396 L N 2.350 123.563 121.223 -0.018 0.000 2.397 396 L HA 0.210 4.696 4.340 0.243 0.000 0.271 396 L C 0.814 177.715 176.870 0.051 0.000 1.148 396 L CA -0.440 54.441 54.840 0.069 0.000 0.825 396 L CB 0.288 42.365 42.059 0.031 0.000 1.117 396 L HN 0.198 nan 8.230 nan 0.000 0.456 397 K N 1.771 122.202 120.400 0.051 0.000 2.319 397 K HA 0.009 4.475 4.320 0.243 0.000 0.265 397 K C 0.475 177.063 176.600 -0.020 0.000 1.000 397 K CA -0.304 55.990 56.287 0.012 0.000 0.943 397 K CB 0.603 33.101 32.500 -0.002 0.000 0.950 397 K HN 0.464 nan 8.250 nan 0.000 0.485 398 D N 0.915 121.305 120.400 -0.017 0.000 2.149 398 D HA -0.180 4.606 4.640 0.243 0.000 0.194 398 D C 1.732 178.016 176.300 -0.027 0.000 1.001 398 D CA 2.299 56.283 54.000 -0.027 0.000 0.849 398 D CB -0.339 40.452 40.800 -0.015 0.000 0.939 398 D HN 0.755 nan 8.370 nan 0.000 0.449 399 T N -1.315 113.221 114.554 -0.030 0.000 2.788 399 T HA -0.129 4.367 4.350 0.243 0.000 0.268 399 T C 1.799 176.450 174.700 -0.081 0.000 1.044 399 T CA 1.188 63.280 62.100 -0.013 0.000 1.139 399 T CB -0.335 68.544 68.868 0.019 0.000 0.867 399 T HN 0.220 nan 8.240 nan 0.000 0.454 400 E N 0.722 120.784 120.200 -0.231 0.000 2.107 400 E HA 0.073 4.569 4.350 0.243 0.000 0.191 400 E C 2.071 178.755 176.600 0.141 0.000 0.982 400 E CA 0.729 57.022 56.400 -0.179 0.000 0.809 400 E CB -0.254 29.390 29.700 -0.093 0.000 0.756 400 E HN 0.334 nan 8.360 nan 0.000 0.459 401 L N 1.062 122.294 121.223 0.015 0.000 2.017 401 L HA -0.161 4.325 4.340 0.243 0.000 0.208 401 L C 2.056 178.912 176.870 -0.023 0.000 1.073 401 L CA 1.515 56.317 54.840 -0.063 0.000 0.745 401 L CB -0.171 41.805 42.059 -0.138 0.000 0.894 401 L HN 0.103 nan 8.230 nan 0.000 0.432 402 I N -1.589 118.995 120.570 0.022 0.000 2.127 402 I HA -0.367 3.949 4.170 0.243 0.000 0.241 402 I C 2.406 178.632 176.117 0.180 0.000 1.075 402 I CA 1.945 63.279 61.300 0.056 0.000 1.334 402 I CB -0.563 37.469 38.000 0.053 0.000 1.040 402 I HN 0.360 nan 8.210 nan 0.000 0.405 403 Y N 1.710 122.104 120.300 0.157 0.000 2.114 403 Y HA -0.264 4.432 4.550 0.243 0.000 0.282 403 Y C 2.418 178.518 175.900 0.334 0.000 1.165 403 Y CA 1.847 60.122 58.100 0.292 0.000 1.148 403 Y CB -0.823 37.808 38.460 0.286 0.000 0.972 403 Y HN 0.112 nan 8.280 nan 0.000 0.504 404 G N -0.290 108.754 108.800 0.406 0.000 2.440 404 G HA2 -0.288 3.818 3.960 0.243 0.000 0.218 404 G HA3 -0.288 3.818 3.960 0.243 0.000 0.218 404 G C 1.784 176.662 174.900 -0.036 0.000 1.154 404 G CA 1.075 46.281 45.100 0.176 0.000 0.767 404 G HN 0.633 nan 8.290 nan 0.000 0.552 405 A N 0.630 123.422 122.820 -0.047 0.000 1.898 405 A HA 0.048 4.514 4.320 0.243 0.000 0.216 405 A C 2.296 179.914 177.584 0.057 0.000 1.181 405 A CA 1.914 53.906 52.037 -0.076 0.000 0.620 405 A CB -0.336 18.625 19.000 -0.066 0.000 0.819 405 A HN 0.365 nan 8.150 nan 0.000 0.442 406 K N -1.380 119.106 120.400 0.144 0.000 2.097 406 K HA -0.161 4.305 4.320 0.243 0.000 0.206 406 K C 1.885 178.555 176.600 0.118 0.000 1.049 406 K CA 1.694 58.150 56.287 0.282 0.000 0.933 406 K CB -0.250 32.466 32.500 0.360 0.000 0.717 406 K HN 0.647 nan 8.250 nan 0.000 0.442 407 H N -0.494 118.489 119.070 -0.145 0.000 2.470 407 H HA 0.086 4.787 4.556 0.243 0.000 0.289 407 H C 1.793 176.976 175.328 -0.242 0.000 1.033 407 H CA 1.034 56.883 56.048 -0.331 0.000 1.331 407 H CB 0.045 29.507 29.762 -0.501 0.000 1.414 407 H HN 0.224 nan 8.280 nan 0.000 0.545 408 A N 0.248 122.972 122.820 -0.159 0.000 1.972 408 A HA -0.197 4.269 4.320 0.243 0.000 0.219 408 A C 1.984 179.530 177.584 -0.063 0.000 1.169 408 A CA 1.438 53.251 52.037 -0.373 0.000 0.635 408 A CB -0.785 17.594 19.000 -1.035 0.000 0.810 408 A HN 0.594 nan 8.150 nan 0.000 0.446 409 W N 0.651 121.913 121.300 -0.064 0.000 2.441 409 W HA -0.023 4.786 4.660 0.247 0.000 0.302 409 W C 2.290 178.759 176.519 -0.084 0.000 1.191 409 W CA 1.159 58.532 57.345 0.046 0.000 1.327 409 W CB -0.745 28.749 29.460 0.058 0.000 1.128 409 W HN 0.328 nan 8.180 nan 0.000 0.522 410 R N 0.313 120.687 120.500 -0.211 0.000 2.119 410 R HA -0.232 4.254 4.340 0.243 0.000 0.246 410 R C 1.541 177.648 176.300 -0.322 0.000 1.146 410 R CA 2.017 57.761 56.100 -0.593 0.000 0.962 410 R CB -0.552 29.024 30.300 -1.206 0.000 0.863 410 R HN 0.133 nan 8.270 nan 0.000 0.442 411 N N -0.061 118.518 118.700 -0.200 0.000 2.461 411 N HA 0.014 4.900 4.740 0.243 0.000 0.188 411 N C -0.401 175.066 175.510 -0.073 0.000 1.134 411 N CA 0.616 53.583 53.050 -0.138 0.000 0.878 411 N CB 0.448 38.866 38.487 -0.116 0.000 0.972 411 N HN 0.159 nan 8.380 nan 0.000 0.456 412 A N 1.067 123.898 122.820 0.018 0.000 2.545 412 A HA 0.185 4.651 4.320 0.243 0.000 0.297 412 A C 1.421 179.012 177.584 0.012 0.000 1.340 412 A CA -0.236 51.832 52.037 0.053 0.000 1.016 412 A CB -0.154 18.956 19.000 0.183 0.000 1.122 412 A HN 0.267 nan 8.150 nan 0.000 0.537 413 S N 2.778 118.442 115.700 -0.060 0.000 2.447 413 S HA -0.137 4.479 4.470 0.243 0.000 0.233 413 S C 1.427 176.001 174.600 -0.042 0.000 1.006 413 S CA 0.955 59.120 58.200 -0.059 0.000 0.957 413 S CB -0.200 62.929 63.200 -0.118 0.000 0.773 413 S HN 0.752 nan 8.310 nan 0.000 0.507 414 R N -0.315 120.131 120.500 -0.090 0.000 2.310 414 R HA 0.267 4.753 4.340 0.243 0.000 0.202 414 R C 0.031 176.358 176.300 0.045 0.000 0.933 414 R CA -0.004 56.057 56.100 -0.065 0.000 1.054 414 R CB -0.204 29.873 30.300 -0.372 0.000 0.985 414 R HN 0.415 nan 8.270 nan 0.000 0.489 415 C N 0.400 119.721 119.300 0.034 0.000 2.281 415 C HA 0.256 4.862 4.460 0.243 0.000 0.325 415 C C 1.821 176.803 174.990 -0.014 0.000 1.282 415 C CA -0.706 58.359 59.018 0.079 0.000 1.640 415 C CB 0.790 28.656 27.740 0.210 0.000 2.288 415 C HN 0.266 nan 8.230 nan 0.000 0.507 416 V N 5.818 125.674 119.914 -0.096 0.000 3.306 416 V HA 0.175 4.441 4.120 0.243 0.000 0.264 416 V C 1.877 178.021 176.094 0.084 0.000 1.149 416 V CA 2.220 64.368 62.300 -0.254 0.000 1.143 416 V CB -0.096 31.595 31.823 -0.220 0.000 0.767 416 V HN 1.081 nan 8.190 nan 0.000 0.476 417 G N -0.637 108.235 108.800 0.120 0.000 3.181 417 G HA2 -0.006 4.100 3.960 0.243 0.000 0.219 417 G HA3 -0.006 4.100 3.960 0.243 0.000 0.219 417 G C 1.288 176.217 174.900 0.049 0.000 1.182 417 G CA -0.295 44.880 45.100 0.125 0.000 0.791 417 G HN 0.455 nan 8.290 nan 0.000 0.537 418 R N -0.207 120.266 120.500 -0.045 0.000 2.339 418 R HA 0.166 4.652 4.340 0.243 0.000 0.199 418 R C 2.008 177.759 176.300 -0.914 0.000 1.018 418 R CA -0.009 55.760 56.100 -0.552 0.000 1.036 418 R CB -0.169 29.914 30.300 -0.361 0.000 0.899 418 R HN 0.447 nan 8.270 nan 0.000 0.473 419 I N 0.994 121.183 120.570 -0.635 0.000 2.530 419 I HA -0.269 4.047 4.170 0.243 0.000 0.257 419 I C 1.287 177.199 176.117 -0.342 0.000 1.179 419 I CA 1.372 62.397 61.300 -0.459 0.000 1.440 419 I CB 0.188 38.141 38.000 -0.077 0.000 1.087 419 I HN 0.188 nan 8.210 nan 0.000 0.440 420 Q N 0.513 120.067 119.800 -0.411 0.000 2.403 420 Q HA -0.093 4.393 4.340 0.243 0.000 0.203 420 Q C 1.607 177.144 176.000 -0.771 0.000 0.932 420 Q CA 0.423 56.001 55.803 -0.375 0.000 0.945 420 Q CB -0.227 28.469 28.738 -0.071 0.000 1.045 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.115 121.717 121.300 -1.163 0.000 2.325 421 W HA -0.203 4.603 4.660 0.242 0.000 0.299 421 W C 1.294 177.495 176.519 -0.529 0.000 1.215 421 W CA 1.529 58.009 57.345 -1.443 0.000 1.244 421 W CB -1.174 27.606 29.460 -1.134 0.000 1.140 421 W HN 0.175 nan 8.180 nan 0.000 0.523 422 S N 0.645 115.424 115.700 -1.535 0.000 2.562 422 S HA 0.031 4.647 4.470 0.243 0.000 0.221 422 S C 1.378 175.670 174.600 -0.514 0.000 0.975 422 S CA 0.386 57.790 58.200 -1.327 0.000 0.918 422 S CB -0.398 61.765 63.200 -1.728 0.000 0.772 422 S HN 0.334 nan 8.310 nan 0.000 0.531 423 K N 0.810 121.024 120.400 -0.309 0.000 2.417 423 K HA 0.278 4.744 4.320 0.243 0.000 0.196 423 K C -0.105 176.530 176.600 0.058 0.000 1.023 423 K CA -0.357 55.878 56.287 -0.087 0.000 1.122 423 K CB -0.105 32.373 32.500 -0.036 0.000 0.850 423 K HN 0.315 nan 8.250 nan 0.000 0.521 424 L N 2.290 123.602 121.223 0.149 0.000 2.559 424 L HA -0.055 4.431 4.340 0.243 0.000 0.274 424 L C 0.003 176.863 176.870 -0.017 0.000 1.205 424 L CA 0.475 55.416 54.840 0.170 0.000 0.907 424 L CB 0.361 42.592 42.059 0.287 0.000 1.153 424 L HN 0.042 nan 8.230 nan 0.000 0.490 425 Q N 3.972 123.706 119.800 -0.109 0.000 2.322 425 Q HA 0.435 4.921 4.340 0.243 0.000 0.256 425 Q C -1.412 174.254 176.000 -0.557 0.000 0.960 425 Q CA -0.274 55.321 55.803 -0.346 0.000 0.934 425 Q CB 1.078 29.572 28.738 -0.406 0.000 1.200 425 Q HN 0.528 nan 8.270 nan 0.000 0.435 426 V N 5.866 125.472 119.914 -0.514 0.000 2.394 426 V HA 0.440 4.706 4.120 0.243 0.000 0.282 426 V C -0.687 175.056 176.094 -0.585 0.000 1.031 426 V CA -0.535 61.503 62.300 -0.437 0.000 0.881 426 V CB 0.504 32.192 31.823 -0.226 0.000 0.982 426 V HN 0.643 nan 8.190 nan 0.000 0.451 427 F N 2.539 122.365 119.950 -0.208 0.000 2.388 427 F HA 0.393 5.071 4.527 0.251 0.000 0.358 427 F C 0.338 175.972 175.800 -0.277 0.000 1.122 427 F CA -1.235 56.638 58.000 -0.211 0.000 1.056 427 F CB 1.232 40.119 39.000 -0.188 0.000 1.155 427 F HN 0.442 nan 8.300 nan 0.000 0.461 428 D N 3.111 123.478 120.400 -0.054 0.000 2.393 428 D HA 0.394 5.180 4.640 0.243 0.000 0.232 428 D C 0.144 176.277 176.300 -0.278 0.000 1.192 428 D CA 0.045 53.939 54.000 -0.177 0.000 0.882 428 D CB 1.122 41.859 40.800 -0.104 0.000 1.038 428 D HN 0.599 nan 8.370 nan 0.000 0.499 429 A N 4.564 127.035 122.820 -0.582 0.000 2.630 429 A HA 0.162 4.628 4.320 0.243 0.000 0.290 429 A C 1.594 178.890 177.584 -0.481 0.000 1.267 429 A CA -0.398 51.059 52.037 -0.966 0.000 0.950 429 A CB -0.033 17.856 19.000 -1.852 0.000 1.144 429 A HN 0.556 nan 8.150 nan 0.000 0.527 430 R N 0.539 120.879 120.500 -0.266 0.000 2.285 430 R HA -0.090 4.396 4.340 0.243 0.000 0.213 430 R C 0.791 177.052 176.300 -0.065 0.000 1.068 430 R CA 1.218 57.232 56.100 -0.144 0.000 1.004 430 R CB -0.002 30.257 30.300 -0.068 0.000 0.873 430 R HN 0.669 nan 8.270 nan 0.000 0.467 431 D N -0.468 119.928 120.400 -0.006 0.000 2.340 431 D HA -0.070 4.716 4.640 0.243 0.000 0.220 431 D C 0.356 176.751 176.300 0.159 0.000 1.039 431 D CA -0.183 53.867 54.000 0.083 0.000 0.866 431 D CB -0.491 40.378 40.800 0.116 0.000 0.913 431 D HN -0.006 nan 8.370 nan 0.000 0.523 432 C N 1.525 120.929 119.300 0.173 0.000 2.653 432 C HA 0.357 4.963 4.460 0.243 0.000 0.421 432 C C 1.921 177.116 174.990 0.343 0.000 1.334 432 C CA 0.863 60.076 59.018 0.324 0.000 1.885 432 C CB -0.218 27.787 27.740 0.441 0.000 2.645 432 C HN 0.578 nan 8.230 nan 0.000 0.601 433 T N 0.578 115.349 114.554 0.362 0.000 2.958 433 T HA 0.255 4.751 4.350 0.243 0.000 0.256 433 T C 0.396 175.258 174.700 0.270 0.000 0.983 433 T CA 0.607 62.925 62.100 0.365 0.000 0.924 433 T CB -0.065 68.940 68.868 0.228 0.000 1.136 433 T HN 0.837 nan 8.240 nan 0.000 0.506 434 T N -1.760 112.937 114.554 0.239 0.000 2.864 434 T HA 0.823 5.319 4.350 0.243 0.000 0.289 434 T C 1.358 176.143 174.700 0.141 0.000 1.082 434 T CA -0.271 61.922 62.100 0.155 0.000 1.009 434 T CB 1.426 70.405 68.868 0.184 0.000 1.234 434 T HN 0.056 nan 8.240 nan 0.000 0.526 435 A N -0.201 122.696 122.820 0.129 0.000 1.929 435 A HA 0.040 4.506 4.320 0.243 0.000 0.216 435 A C 1.975 179.519 177.584 -0.067 0.000 1.176 435 A CA 1.469 53.548 52.037 0.069 0.000 0.628 435 A CB -1.391 17.718 19.000 0.181 0.000 0.816 435 A HN 0.983 nan 8.150 nan 0.000 0.444 436 H N -0.355 118.780 119.070 0.109 0.000 2.319 436 H HA -0.045 5.204 4.556 1.155 0.000 0.299 436 H C 2.386 177.715 175.328 0.003 0.000 1.092 436 H CA 1.679 57.740 56.048 0.023 0.000 1.302 436 H CB -0.489 29.384 29.762 0.185 0.000 1.373 436 H HN 0.471 nan 8.280 nan 0.000 0.497 437 G N 0.306 109.226 108.800 0.200 0.000 2.476 437 G HA2 -0.315 3.791 3.960 0.243 0.000 0.218 437 G HA3 -0.315 3.791 3.960 0.243 0.000 0.218 437 G C 1.646 176.695 174.900 0.247 0.000 1.164 437 G CA 1.339 46.560 45.100 0.201 0.000 0.768 437 G HN 0.298 nan 8.290 nan 0.000 0.560 438 M N -0.561 119.123 119.600 0.140 0.000 2.108 438 M HA 0.026 4.652 4.480 0.243 0.000 0.261 438 M C 2.329 178.627 176.300 -0.003 0.000 1.066 438 M CA 1.391 56.691 55.300 0.000 0.000 1.107 438 M CB -0.455 31.916 32.600 -0.381 0.000 1.356 438 M HN 0.304 nan 8.290 nan 0.000 0.406 439 F N 1.367 121.067 119.950 -0.416 0.000 2.095 439 F HA -0.314 4.452 4.527 0.398 0.000 0.298 439 F C 2.149 177.832 175.800 -0.196 0.000 1.104 439 F CA 2.068 59.758 58.000 -0.517 0.000 1.232 439 F CB -0.285 37.985 39.000 -1.216 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.366 118.146 118.700 -0.312 0.000 2.043 440 N HA -0.273 4.613 4.740 0.243 0.000 0.193 440 N C 1.834 177.181 175.510 -0.271 0.000 1.037 440 N CA 2.171 55.009 53.050 -0.352 0.000 0.851 440 N CB -0.837 37.527 38.487 -0.206 0.000 1.027 440 N HN 0.504 nan 8.380 nan 0.000 0.422 441 Y N 0.212 120.458 120.300 -0.091 0.000 2.165 441 Y HA -0.128 4.564 4.550 0.237 0.000 0.286 441 Y C 2.180 178.045 175.900 -0.060 0.000 1.155 441 Y CA 1.134 59.209 58.100 -0.042 0.000 1.164 441 Y CB -0.102 38.453 38.460 0.158 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.474 119.165 120.570 0.117 0.000 2.202 442 I HA -0.336 3.980 4.170 0.243 0.000 0.242 442 I C 2.282 178.347 176.117 -0.088 0.000 1.091 442 I CA 0.878 62.194 61.300 0.028 0.000 1.368 442 I CB -0.443 37.566 38.000 0.014 0.000 1.058 442 I HN 0.289 nan 8.210 nan 0.000 0.410 443 C N 0.776 119.903 119.300 -0.287 0.000 2.413 443 C HA -0.149 4.457 4.460 0.243 0.000 0.277 443 C C 2.582 177.486 174.990 -0.143 0.000 1.265 443 C CA 0.829 59.684 59.018 -0.271 0.000 1.752 443 C CB -1.501 25.959 27.740 -0.467 0.000 1.998 443 C HN 0.552 nan 8.230 nan 0.000 0.489 444 N N -0.080 118.518 118.700 -0.169 0.000 2.188 444 N HA -0.126 4.760 4.740 0.243 0.000 0.184 444 N C 1.431 176.871 175.510 -0.116 0.000 1.018 444 N CA 1.414 54.361 53.050 -0.172 0.000 0.858 444 N CB -0.802 37.510 38.487 -0.291 0.000 0.989 444 N HN 0.767 nan 8.380 nan 0.000 0.426 445 H N 0.442 119.398 119.070 -0.189 0.000 2.270 445 H HA -0.033 4.669 4.556 0.244 0.000 0.299 445 H C 1.875 177.257 175.328 0.090 0.000 1.077 445 H CA 1.828 57.852 56.048 -0.040 0.000 1.294 445 H CB -0.021 29.755 29.762 0.024 0.000 1.371 445 H HN -0.112 nan 8.280 nan 0.000 0.491 446 V N 1.095 121.183 119.914 0.290 0.000 2.278 446 V HA -0.325 3.941 4.120 0.243 0.000 0.251 446 V C 2.522 178.708 176.094 0.153 0.000 1.062 446 V CA 2.428 64.847 62.300 0.199 0.000 1.038 446 V CB -0.602 31.260 31.823 0.065 0.000 0.646 446 V HN 0.465 nan 8.190 nan 0.000 0.447 447 K N -1.140 119.319 120.400 0.098 0.000 2.062 447 K HA -0.217 4.249 4.320 0.243 0.000 0.205 447 K C 2.282 178.937 176.600 0.092 0.000 1.051 447 K CA 1.727 58.054 56.287 0.068 0.000 0.941 447 K CB -0.336 32.182 32.500 0.030 0.000 0.719 447 K HN 0.521 nan 8.250 nan 0.000 0.440 448 Y N 0.863 121.179 120.300 0.026 0.000 2.145 448 Y HA -0.224 4.471 4.550 0.242 0.000 0.286 448 Y C 1.986 177.942 175.900 0.093 0.000 1.145 448 Y CA 1.904 60.043 58.100 0.065 0.000 1.148 448 Y CB -0.368 38.159 38.460 0.112 0.000 0.981 448 Y HN 0.169 nan 8.280 nan 0.000 0.507 449 A N -0.814 122.143 122.820 0.227 0.000 1.897 449 A HA -0.121 4.345 4.320 0.243 0.000 0.215 449 A C 2.208 179.841 177.584 0.082 0.000 1.181 449 A CA 2.031 54.164 52.037 0.159 0.000 0.620 449 A CB -1.294 17.867 19.000 0.268 0.000 0.821 449 A HN 0.499 nan 8.150 nan 0.000 0.443 450 T N -0.009 114.602 114.554 0.094 0.000 2.652 450 T HA -0.166 4.330 4.350 0.243 0.000 0.267 450 T C 1.138 175.843 174.700 0.008 0.000 1.039 450 T CA 1.602 63.745 62.100 0.072 0.000 1.153 450 T CB -0.452 68.459 68.868 0.072 0.000 0.863 450 T HN 0.680 nan 8.240 nan 0.000 0.428 451 N N 0.996 119.672 118.700 -0.040 0.000 2.727 451 N HA -0.233 4.653 4.740 0.243 0.000 0.249 451 N C -0.279 175.199 175.510 -0.053 0.000 1.048 451 N CA 0.924 53.921 53.050 -0.088 0.000 0.714 451 N CB -1.647 36.741 38.487 -0.165 0.000 0.959 451 N HN 0.640 nan 8.380 nan 0.000 0.544 452 K N -2.698 117.685 120.400 -0.028 0.000 3.088 452 K HA -0.224 4.242 4.320 0.243 0.000 0.273 452 K C 1.056 177.638 176.600 -0.029 0.000 1.111 452 K CA 1.073 57.345 56.287 -0.024 0.000 0.803 452 K CB -1.780 30.703 32.500 -0.028 0.000 1.226 452 K HN 0.981 nan 8.250 nan 0.000 0.485 453 G N 0.530 109.318 108.800 -0.020 0.000 2.253 453 G HA2 -0.293 3.813 3.960 0.243 0.000 0.209 453 G HA3 -0.293 3.813 3.960 0.243 0.000 0.209 453 G C -0.164 174.717 174.900 -0.032 0.000 0.997 453 G CA 0.047 45.134 45.100 -0.021 0.000 0.640 453 G HN 0.440 nan 8.290 nan 0.000 0.496 454 N N 1.580 120.248 118.700 -0.052 0.000 3.229 454 N HA 0.427 5.313 4.740 0.243 0.000 0.275 454 N C 0.630 176.097 175.510 -0.071 0.000 1.225 454 N CA -0.490 52.508 53.050 -0.087 0.000 1.119 454 N CB -0.161 38.273 38.487 -0.089 0.000 1.392 454 N HN 0.309 nan 8.380 nan 0.000 0.520 455 L N 1.911 123.116 121.223 -0.030 0.000 2.506 455 L HA 0.143 4.629 4.340 0.243 0.000 0.281 455 L C 0.591 177.568 176.870 0.178 0.000 1.228 455 L CA 0.453 55.355 54.840 0.104 0.000 0.850 455 L CB 0.295 42.511 42.059 0.261 0.000 1.110 455 L HN 0.373 nan 8.230 nan 0.000 0.496 456 R N 1.085 121.710 120.500 0.207 0.000 2.628 456 R HA 0.304 4.790 4.340 0.243 0.000 0.288 456 R C -0.482 175.987 176.300 0.283 0.000 0.980 456 R CA -0.607 55.645 56.100 0.254 0.000 0.891 456 R CB 2.173 32.490 30.300 0.028 0.000 1.188 456 R HN 0.768 nan 8.270 nan 0.000 0.450 457 S N 1.361 117.221 115.700 0.265 0.000 2.562 457 S HA 0.615 5.231 4.470 0.243 0.000 0.281 457 S C -0.048 174.578 174.600 0.044 0.000 1.333 457 S CA -0.429 57.801 58.200 0.051 0.000 1.052 457 S CB 1.402 64.549 63.200 -0.088 0.000 0.884 457 S HN 0.723 nan 8.310 nan 0.000 0.506 458 A N 2.492 125.287 122.820 -0.042 0.000 2.612 458 A HA 0.791 5.257 4.320 0.243 0.000 0.293 458 A C -1.173 176.401 177.584 -0.016 0.000 1.075 458 A CA -0.843 51.112 52.037 -0.137 0.000 0.680 458 A CB 1.197 20.047 19.000 -0.250 0.000 1.279 458 A HN 1.189 nan 8.150 nan 0.000 0.411 459 I N 0.363 120.921 120.570 -0.020 0.000 2.686 459 I HA 0.685 5.001 4.170 0.243 0.000 0.295 459 I C -1.053 175.160 176.117 0.159 0.000 1.114 459 I CA -0.151 61.261 61.300 0.187 0.000 1.038 459 I CB 2.459 40.517 38.000 0.096 0.000 1.238 459 I HN 0.604 nan 8.210 nan 0.000 0.420 460 T N 7.723 122.408 114.554 0.218 0.000 2.809 460 T HA 0.567 5.063 4.350 0.243 0.000 0.284 460 T C -0.457 174.038 174.700 -0.342 0.000 0.992 460 T CA -0.211 61.873 62.100 -0.026 0.000 0.957 460 T CB 0.928 69.812 68.868 0.026 0.000 0.942 460 T HN 0.296 nan 8.240 nan 0.000 0.439 461 I N 4.178 124.442 120.570 -0.510 0.000 2.359 461 I HA 0.390 4.706 4.170 0.243 0.000 0.284 461 I C -0.428 175.320 176.117 -0.615 0.000 1.018 461 I CA -0.679 60.332 61.300 -0.482 0.000 1.173 461 I CB 0.593 38.291 38.000 -0.504 0.000 1.326 461 I HN 0.469 nan 8.210 nan 0.000 0.462 462 F N 6.754 126.614 119.950 -0.150 0.000 2.399 462 F HA 0.365 5.044 4.527 0.254 0.000 0.313 462 F C -1.780 173.877 175.800 -0.237 0.000 1.202 462 F CA -2.180 55.661 58.000 -0.266 0.000 1.192 462 F CB -0.335 38.547 39.000 -0.196 0.000 1.256 462 F HN 0.230 nan 8.300 nan 0.000 0.558 463 P HA -0.023 nan 4.420 nan 0.000 0.265 463 P C -0.872 176.375 177.300 -0.088 0.000 1.187 463 P CA -0.152 62.779 63.100 -0.281 0.000 0.766 463 P CB 0.245 31.606 31.700 -0.564 0.000 0.820 464 Q N 2.959 122.687 119.800 -0.119 0.000 2.492 464 Q HA 0.123 4.609 4.340 0.243 0.000 0.238 464 Q C 0.162 176.046 176.000 -0.193 0.000 1.045 464 Q CA -0.519 55.011 55.803 -0.454 0.000 0.934 464 Q CB 0.684 28.881 28.738 -0.902 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.521 465 R N 0.313 120.696 120.500 -0.195 0.000 2.679 465 R HA 0.019 4.505 4.340 0.243 0.000 0.268 465 R C 0.216 176.469 176.300 -0.078 0.000 1.044 465 R CA 1.013 57.076 56.100 -0.063 0.000 1.105 465 R CB 0.549 30.807 30.300 -0.069 0.000 0.989 465 R HN 0.962 nan 8.270 nan 0.000 0.447 466 T N -0.668 113.872 114.554 -0.023 0.000 3.556 466 T HA 0.032 4.528 4.350 0.243 0.000 0.204 466 T C 0.727 175.389 174.700 -0.063 0.000 0.896 466 T CA 0.253 62.321 62.100 -0.053 0.000 1.380 466 T CB -0.236 68.598 68.868 -0.055 0.000 1.584 466 T HN 0.726 nan 8.240 nan 0.000 0.411 467 D N 0.601 120.950 120.400 -0.086 0.000 2.395 467 D HA 0.339 5.125 4.640 0.243 0.000 0.213 467 D C 1.544 177.833 176.300 -0.019 0.000 1.110 467 D CA 0.379 54.337 54.000 -0.070 0.000 0.835 467 D CB -0.343 40.386 40.800 -0.118 0.000 0.965 467 D HN 0.898 nan 8.370 nan 0.000 0.505 468 G N 0.901 109.710 108.800 0.015 0.000 2.189 468 G HA2 -0.346 3.760 3.960 0.243 0.000 0.267 468 G HA3 -0.346 3.760 3.960 0.243 0.000 0.267 468 G C 1.152 176.106 174.900 0.090 0.000 0.975 468 G CA 0.405 45.533 45.100 0.046 0.000 0.644 468 G HN 0.309 nan 8.290 nan 0.000 0.537 469 K N -0.081 120.410 120.400 0.151 0.000 2.374 469 K HA 0.192 4.658 4.320 0.243 0.000 0.196 469 K C 0.577 177.437 176.600 0.434 0.000 1.023 469 K CA 0.405 56.855 56.287 0.272 0.000 1.103 469 K CB 0.189 32.869 32.500 0.299 0.000 0.848 469 K HN 0.582 nan 8.250 nan 0.000 0.528 470 H N -0.249 118.842 119.070 0.036 0.000 2.750 470 H HA 0.232 4.936 4.556 0.247 0.000 0.239 470 H C -0.984 174.385 175.328 0.069 0.000 1.210 470 H CA -1.168 54.902 56.048 0.036 0.000 0.936 470 H CB 0.150 29.950 29.762 0.063 0.000 2.074 470 H HN -0.076 nan 8.280 nan 0.000 0.622 471 D N 0.340 120.836 120.400 0.160 0.000 2.389 471 D HA 0.072 4.858 4.640 0.243 0.000 0.247 471 D C 0.000 176.378 176.300 0.129 0.000 1.128 471 D CA 0.199 54.307 54.000 0.182 0.000 0.884 471 D CB 0.556 41.431 40.800 0.126 0.000 1.194 471 D HN 0.046 nan 8.370 nan 0.000 0.441 472 F N 2.358 122.352 119.950 0.073 0.000 2.410 472 F HA 0.392 5.063 4.527 0.239 0.000 0.348 472 F C 0.978 176.817 175.800 0.065 0.000 1.106 472 F CA -0.235 57.792 58.000 0.046 0.000 1.163 472 F CB 0.721 39.755 39.000 0.056 0.000 1.129 472 F HN -0.143 nan 8.300 nan 0.000 0.516 473 R N 1.826 122.437 120.500 0.185 0.000 2.651 473 R HA 0.538 5.024 4.340 0.243 0.000 0.278 473 R C -1.680 174.754 176.300 0.223 0.000 1.010 473 R CA -0.958 55.266 56.100 0.206 0.000 0.896 473 R CB 2.092 32.530 30.300 0.229 0.000 1.211 473 R HN 0.364 nan 8.270 nan 0.000 0.456 474 V N 3.180 123.208 119.914 0.189 0.000 2.350 474 V HA 0.174 4.440 4.120 0.243 0.000 0.276 474 V C 0.404 176.661 176.094 0.272 0.000 1.028 474 V CA -0.479 61.931 62.300 0.183 0.000 0.860 474 V CB 1.273 33.142 31.823 0.077 0.000 0.990 474 V HN 0.737 nan 8.190 nan 0.000 0.453 475 W N 2.226 123.551 121.300 0.042 0.000 2.436 475 W HA 0.018 4.840 4.660 0.269 0.000 0.284 475 W C 1.108 177.588 176.519 -0.065 0.000 1.225 475 W CA -0.232 57.200 57.345 0.145 0.000 1.271 475 W CB -0.631 29.045 29.460 0.360 0.000 1.114 475 W HN 0.537 nan 8.180 nan 0.000 0.559 476 N N 0.255 118.908 118.700 -0.078 0.000 2.395 476 N HA -0.033 4.853 4.740 0.243 0.000 0.246 476 N C 1.313 176.614 175.510 -0.349 0.000 1.246 476 N CA 1.017 53.697 53.050 -0.616 0.000 0.879 476 N CB 0.527 38.813 38.487 -0.334 0.000 1.098 476 N HN -0.072 nan 8.380 nan 0.000 0.444 477 S N 0.777 116.247 115.700 -0.384 0.000 2.414 477 S HA -0.041 4.575 4.470 0.243 0.000 0.227 477 S C 0.304 174.797 174.600 -0.178 0.000 1.022 477 S CA 0.628 58.712 58.200 -0.194 0.000 0.958 477 S CB 0.032 63.168 63.200 -0.107 0.000 0.797 477 S HN 0.655 nan 8.310 nan 0.000 0.493 478 Q N -0.564 119.115 119.800 -0.202 0.000 2.423 478 Q HA 0.523 5.010 4.340 0.243 0.000 0.278 478 Q C 0.325 176.186 176.000 -0.232 0.000 1.097 478 Q CA -0.571 55.112 55.803 -0.200 0.000 0.809 478 Q CB 1.960 30.623 28.738 -0.124 0.000 1.391 478 Q HN 0.086 nan 8.270 nan 0.000 0.428 479 L N 0.506 121.591 121.223 -0.230 0.000 2.042 479 L HA -0.053 4.433 4.340 0.243 0.000 0.210 479 L C 0.574 177.299 176.870 -0.242 0.000 1.076 479 L CA 1.399 56.118 54.840 -0.201 0.000 0.749 479 L CB -0.096 41.845 42.059 -0.198 0.000 0.893 479 L HN 0.501 nan 8.230 nan 0.000 0.432 480 I N -0.233 120.113 120.570 -0.374 0.000 2.389 480 I HA 0.355 4.671 4.170 0.243 0.000 0.288 480 I C -0.200 175.353 176.117 -0.941 0.000 0.999 480 I CA -0.322 60.599 61.300 -0.633 0.000 1.129 480 I CB 1.521 39.082 38.000 -0.732 0.000 1.288 480 I HN 0.084 nan 8.210 nan 0.000 0.444 481 R N 4.230 124.299 120.500 -0.719 0.000 2.734 481 R HA 0.492 4.978 4.340 0.243 0.000 0.271 481 R C -1.698 174.368 176.300 -0.389 0.000 1.021 481 R CA -1.014 54.755 56.100 -0.552 0.000 0.893 481 R CB 2.572 32.763 30.300 -0.183 0.000 1.244 481 R HN 0.403 nan 8.270 nan 0.000 0.464 482 Y N 0.160 120.496 120.300 0.059 0.000 2.352 482 Y HA 0.482 5.178 4.550 0.243 0.000 0.326 482 Y C 0.828 176.796 175.900 0.114 0.000 1.166 482 Y CA -0.806 57.383 58.100 0.149 0.000 1.182 482 Y CB 1.572 40.215 38.460 0.305 0.000 1.216 482 Y HN 0.621 nan 8.280 nan 0.000 0.474 483 A N 1.511 124.491 122.820 0.266 0.000 2.366 483 A HA 0.592 5.059 4.320 0.243 0.000 0.249 483 A C 0.373 177.848 177.584 -0.182 0.000 1.084 483 A CA 0.274 52.302 52.037 -0.015 0.000 0.794 483 A CB -0.170 18.811 19.000 -0.031 0.000 1.034 483 A HN 0.881 nan 8.150 nan 0.000 0.491 484 G N -0.580 107.988 108.800 -0.387 0.000 2.617 484 G HA2 0.584 4.690 3.960 0.243 0.000 0.306 484 G HA3 0.584 4.690 3.960 0.243 0.000 0.306 484 G C -1.461 173.157 174.900 -0.471 0.000 1.360 484 G CA -0.291 44.614 45.100 -0.325 0.000 0.983 484 G HN 0.543 nan 8.290 nan 0.000 0.496 485 Y N 1.173 121.490 120.300 0.028 0.000 2.338 485 Y HA 0.395 5.089 4.550 0.241 0.000 0.333 485 Y C 0.645 176.545 175.900 -0.001 0.000 0.968 485 Y CA -1.029 57.083 58.100 0.019 0.000 1.123 485 Y CB 2.184 40.654 38.460 0.016 0.000 1.165 485 Y HN 0.336 nan 8.280 nan 0.000 0.452 486 K N 2.923 123.402 120.400 0.131 0.000 2.414 486 K HA 0.161 4.628 4.320 0.243 0.000 0.272 486 K C -0.500 176.146 176.600 0.077 0.000 0.993 486 K CA 0.005 56.338 56.287 0.076 0.000 0.964 486 K CB 0.532 33.061 32.500 0.049 0.000 0.925 486 K HN 0.648 nan 8.250 nan 0.000 0.487 487 Q N 1.846 121.673 119.800 0.044 0.000 2.377 487 Q HA 0.182 4.668 4.340 0.243 0.000 0.271 487 Q C -1.820 174.186 176.000 0.010 0.000 1.077 487 Q CA -2.096 53.721 55.803 0.024 0.000 0.820 487 Q CB 1.785 30.533 28.738 0.017 0.000 1.347 487 Q HN 0.299 nan 8.270 nan 0.000 0.444 488 P HA -0.270 nan 4.420 nan 0.000 0.217 488 P C 0.659 177.956 177.300 -0.004 0.000 1.162 488 P CA 1.576 64.673 63.100 -0.005 0.000 0.901 488 P CB 0.240 31.932 31.700 -0.014 0.000 0.793 489 D N -1.738 118.659 120.400 -0.005 0.000 2.200 489 D HA -0.199 4.587 4.640 0.243 0.000 0.192 489 D C 1.596 177.896 176.300 0.000 0.000 1.008 489 D CA 2.571 56.569 54.000 -0.004 0.000 0.872 489 D CB -0.761 40.037 40.800 -0.004 0.000 0.923 489 D HN 0.302 nan 8.370 nan 0.000 0.447 490 G N -1.776 107.027 108.800 0.004 0.000 2.307 490 G HA2 -0.237 3.869 3.960 0.243 0.000 0.210 490 G HA3 -0.237 3.869 3.960 0.243 0.000 0.210 490 G C 0.519 175.424 174.900 0.009 0.000 1.005 490 G CA 0.667 45.771 45.100 0.007 0.000 0.634 490 G HN 0.775 nan 8.290 nan 0.000 0.496 491 S N -0.223 115.482 115.700 0.008 0.000 2.671 491 S HA 0.731 5.347 4.470 0.243 0.000 0.272 491 S C -0.033 174.575 174.600 0.013 0.000 1.174 491 S CA 0.540 58.745 58.200 0.009 0.000 1.004 491 S CB 1.697 64.900 63.200 0.006 0.000 1.077 491 S HN 0.614 nan 8.310 nan 0.000 0.553 492 T N 1.247 115.805 114.554 0.007 0.000 2.812 492 T HA 0.529 5.025 4.350 0.243 0.000 0.282 492 T C -0.972 173.730 174.700 0.003 0.000 0.990 492 T CA -0.449 61.656 62.100 0.007 0.000 0.960 492 T CB 1.026 69.884 68.868 -0.017 0.000 0.948 492 T HN 0.541 nan 8.240 nan 0.000 0.438 493 L N 3.787 125.043 121.223 0.056 0.000 2.289 493 L HA 0.742 5.228 4.340 0.243 0.000 0.285 493 L C 0.713 177.635 176.870 0.087 0.000 1.049 493 L CA 1.107 55.993 54.840 0.077 0.000 0.804 493 L CB 0.142 42.274 42.059 0.121 0.000 1.195 493 L HN 0.964 nan 8.230 nan 0.000 0.428 494 G N 3.793 112.578 108.800 -0.024 0.000 2.527 494 G HA2 -0.233 3.873 3.960 0.243 0.000 0.227 494 G HA3 -0.233 3.873 3.960 0.243 0.000 0.227 494 G C -0.749 173.869 174.900 -0.470 0.000 1.291 494 G CA -0.041 45.009 45.100 -0.082 0.000 0.904 494 G HN 0.811 nan 8.290 nan 0.000 0.577 495 D N 1.586 121.833 120.400 -0.255 0.000 2.339 495 D HA 0.512 5.298 4.640 0.243 0.000 0.241 495 D C -0.907 175.312 176.300 -0.135 0.000 1.183 495 D CA -1.860 51.963 54.000 -0.295 0.000 0.859 495 D CB 1.319 42.284 40.800 0.276 0.000 1.067 495 D HN 0.002 nan 8.370 nan 0.000 0.484 496 P HA -0.061 nan 4.420 nan 0.000 0.222 496 P C 0.969 178.274 177.300 0.008 0.000 1.147 496 P CA 0.709 63.772 63.100 -0.062 0.000 0.790 496 P CB 0.215 31.881 31.700 -0.057 0.000 0.780 497 A N -0.121 122.729 122.820 0.050 0.000 2.076 497 A HA -0.169 4.298 4.320 0.243 0.000 0.220 497 A C 1.728 179.373 177.584 0.102 0.000 1.160 497 A CA 1.550 53.643 52.037 0.093 0.000 0.653 497 A CB -0.930 18.156 19.000 0.143 0.000 0.801 497 A HN 0.173 nan 8.150 nan 0.000 0.455 498 N N -0.720 118.035 118.700 0.091 0.000 2.204 498 N HA 0.141 5.027 4.740 0.243 0.000 0.219 498 N C 1.171 176.715 175.510 0.057 0.000 1.151 498 N CA 0.265 53.383 53.050 0.113 0.000 0.867 498 N CB 0.582 39.151 38.487 0.137 0.000 1.043 498 N HN 0.201 nan 8.380 nan 0.000 0.516 499 V N 1.322 121.245 119.914 0.014 0.000 2.231 499 V HA -0.294 3.973 4.120 0.243 0.000 0.248 499 V C 2.603 178.675 176.094 -0.037 0.000 1.054 499 V CA 1.927 64.209 62.300 -0.031 0.000 1.015 499 V CB -0.442 31.373 31.823 -0.014 0.000 0.638 499 V HN 0.367 nan 8.190 nan 0.000 0.444 500 Q N -1.187 118.606 119.800 -0.012 0.000 2.135 500 Q HA -0.253 4.233 4.340 0.243 0.000 0.204 500 Q C 2.121 177.990 176.000 -0.219 0.000 0.981 500 Q CA 2.252 58.004 55.803 -0.085 0.000 0.856 500 Q CB -0.192 28.530 28.738 -0.027 0.000 0.902 500 Q HN 0.670 nan 8.270 nan 0.000 0.425 501 F N 0.595 120.362 119.950 -0.305 0.000 2.163 501 F HA -0.102 4.566 4.527 0.235 0.000 0.297 501 F C 2.040 177.707 175.800 -0.222 0.000 1.094 501 F CA 1.765 59.544 58.000 -0.367 0.000 1.290 501 F CB -0.543 38.338 39.000 -0.198 0.000 1.017 501 F HN -0.039 nan 8.300 nan 0.000 0.483 502 T N -0.140 114.247 114.554 -0.278 0.000 2.778 502 T HA -0.256 4.240 4.350 0.243 0.000 0.269 502 T C 1.720 176.294 174.700 -0.209 0.000 1.050 502 T CA 1.872 63.798 62.100 -0.291 0.000 1.137 502 T CB -0.360 68.383 68.868 -0.210 0.000 0.860 502 T HN 0.374 nan 8.240 nan 0.000 0.468 503 E N 0.034 120.119 120.200 -0.191 0.000 2.107 503 E HA -0.031 4.465 4.350 0.243 0.000 0.191 503 E C 2.034 178.525 176.600 -0.181 0.000 0.982 503 E CA 0.516 56.837 56.400 -0.131 0.000 0.809 503 E CB -0.020 29.615 29.700 -0.110 0.000 0.756 503 E HN 0.327 nan 8.360 nan 0.000 0.459 504 I N 0.510 120.897 120.570 -0.305 0.000 2.315 504 I HA -0.279 4.037 4.170 0.243 0.000 0.248 504 I C 2.232 178.198 176.117 -0.252 0.000 1.117 504 I CA 0.782 61.929 61.300 -0.255 0.000 1.404 504 I CB -1.148 36.685 38.000 -0.278 0.000 1.071 504 I HN 0.336 nan 8.210 nan 0.000 0.419 505 C N 1.031 120.078 119.300 -0.422 0.000 2.442 505 C HA -0.129 4.477 4.460 0.243 0.000 0.279 505 C C 2.868 177.833 174.990 -0.041 0.000 1.237 505 C CA 0.409 59.233 59.018 -0.324 0.000 1.722 505 C CB -0.878 26.543 27.740 -0.533 0.000 2.056 505 C HN 0.396 nan 8.230 nan 0.000 0.469 506 I N 1.187 121.783 120.570 0.043 0.000 2.194 506 I HA -0.285 4.031 4.170 0.243 0.000 0.246 506 I C 2.854 178.972 176.117 0.001 0.000 1.093 506 I CA 1.923 63.278 61.300 0.092 0.000 1.355 506 I CB -0.652 37.404 38.000 0.093 0.000 1.046 506 I HN 0.514 nan 8.210 nan 0.000 0.413 507 Q N 0.555 120.325 119.800 -0.050 0.000 2.369 507 Q HA -0.186 4.300 4.340 0.243 0.000 0.206 507 Q C 1.669 177.608 176.000 -0.102 0.000 0.963 507 Q CA 1.062 56.817 55.803 -0.081 0.000 0.894 507 Q CB 0.013 28.691 28.738 -0.100 0.000 0.965 507 Q HN 0.520 nan 8.270 nan 0.000 0.475 508 Q N -0.541 119.206 119.800 -0.087 0.000 2.425 508 Q HA 0.109 4.595 4.340 0.243 0.000 0.204 508 Q C 0.855 176.816 176.000 -0.065 0.000 0.933 508 Q CA 1.035 56.786 55.803 -0.086 0.000 0.939 508 Q CB 0.987 29.675 28.738 -0.084 0.000 1.044 508 Q HN 0.653 nan 8.270 nan 0.000 0.513 509 G N -0.564 108.219 108.800 -0.029 0.000 2.318 509 G HA2 -0.192 3.914 3.960 0.243 0.000 0.172 509 G HA3 -0.192 3.914 3.960 0.243 0.000 0.172 509 G C -0.435 174.496 174.900 0.052 0.000 1.002 509 G CA -0.361 44.731 45.100 -0.013 0.000 0.697 509 G HN 0.243 nan 8.290 nan 0.000 0.483 510 W N 3.274 124.503 121.300 -0.118 0.000 2.314 510 W HA 0.515 5.315 4.660 0.234 0.000 0.339 510 W C 0.445 176.928 176.519 -0.060 0.000 1.293 510 W CA 0.069 57.357 57.345 -0.095 0.000 1.288 510 W CB 0.454 29.853 29.460 -0.101 0.000 1.186 510 W HN 0.084 nan 8.180 nan 0.000 0.566 511 K N 5.566 125.693 120.400 -0.455 0.000 2.263 511 K HA 0.496 4.962 4.320 0.243 0.000 0.282 511 K C 0.030 175.943 176.600 -1.144 0.000 1.089 511 K CA -0.404 55.548 56.287 -0.559 0.000 0.907 511 K CB 0.525 32.814 32.500 -0.352 0.000 1.148 511 K HN 0.437 nan 8.250 nan 0.000 0.470 512 A N 4.398 126.641 122.820 -0.962 0.000 2.328 512 A HA 0.288 4.754 4.320 0.243 0.000 0.284 512 A C -1.466 175.763 177.584 -0.593 0.000 1.160 512 A CA -1.218 50.151 52.037 -1.113 0.000 0.818 512 A CB 0.153 18.930 19.000 -0.372 0.000 1.087 512 A HN 0.576 nan 8.150 nan 0.000 0.504 513 P HA 0.003 nan 4.420 nan 0.000 0.241 513 P C -0.123 177.022 177.300 -0.259 0.000 1.191 513 P CA -0.067 62.884 63.100 -0.248 0.000 0.771 513 P CB 0.045 31.680 31.700 -0.108 0.000 0.929 514 R N -0.426 119.818 120.500 -0.428 0.000 3.205 514 R HA -0.101 4.385 4.340 0.243 0.000 0.249 514 R C 0.650 176.744 176.300 -0.344 0.000 0.937 514 R CA 0.397 56.016 56.100 -0.802 0.000 0.641 514 R CB -2.173 27.709 30.300 -0.696 0.000 1.114 514 R HN 0.385 nan 8.270 nan 0.000 0.451 515 G N -0.809 107.954 108.800 -0.062 0.000 2.932 515 G HA2 0.411 4.517 3.960 0.243 0.000 0.283 515 G HA3 0.411 4.517 3.960 0.243 0.000 0.283 515 G C 0.183 175.163 174.900 0.134 0.000 1.336 515 G CA -0.649 44.479 45.100 0.047 0.000 1.056 515 G HN 0.214 nan 8.290 nan 0.000 0.522 516 R N -1.511 119.002 120.500 0.021 0.000 2.200 516 R HA 0.184 4.670 4.340 0.243 0.000 0.208 516 R C -0.019 175.956 176.300 -0.541 0.000 1.033 516 R CA 0.756 56.725 56.100 -0.219 0.000 1.000 516 R CB -0.068 30.036 30.300 -0.327 0.000 0.906 516 R HN 0.382 nan 8.270 nan 0.000 0.462 517 F N 0.850 120.816 119.950 0.027 0.000 2.576 517 F HA 0.249 4.921 4.527 0.241 0.000 0.365 517 F C -1.095 174.739 175.800 0.057 0.000 1.506 517 F CA -1.109 56.689 58.000 -0.337 0.000 1.113 517 F CB 0.881 39.508 39.000 -0.622 0.000 1.293 517 F HN -0.218 nan 8.300 nan 0.000 0.540 518 D N 1.716 122.373 120.400 0.428 0.000 2.317 518 D HA 0.174 4.960 4.640 0.243 0.000 0.252 518 D C 0.231 176.872 176.300 0.569 0.000 1.174 518 D CA 0.111 54.418 54.000 0.511 0.000 0.866 518 D CB 2.136 43.294 40.800 0.596 0.000 1.127 518 D HN -0.061 nan 8.370 nan 0.000 0.467 519 V N 3.769 123.959 119.914 0.460 0.000 2.529 519 V HA -0.012 4.254 4.120 0.243 0.000 0.292 519 V C 1.007 177.167 176.094 0.111 0.000 1.028 519 V CA -0.309 62.125 62.300 0.224 0.000 1.074 519 V CB 0.197 32.100 31.823 0.132 0.000 0.958 519 V HN 0.360 nan 8.190 nan 0.000 0.481 520 L N 8.570 129.756 121.223 -0.062 0.000 2.467 520 L HA 0.259 4.745 4.340 0.243 0.000 0.270 520 L C -1.663 175.013 176.870 -0.323 0.000 1.205 520 L CA -1.167 53.482 54.840 -0.318 0.000 0.828 520 L CB 0.469 42.458 42.059 -0.116 0.000 1.101 520 L HN 0.489 nan 8.230 nan 0.000 0.479 521 P HA 0.194 nan 4.420 nan 0.000 0.276 521 P C -0.910 176.312 177.300 -0.130 0.000 1.244 521 P CA -0.493 62.394 63.100 -0.355 0.000 0.801 521 P CB 0.816 32.147 31.700 -0.615 0.000 1.006 522 L N 1.167 122.398 121.223 0.014 0.000 2.395 522 L HA 0.365 4.851 4.340 0.243 0.000 0.269 522 L C 0.646 177.585 176.870 0.114 0.000 1.133 522 L CA -0.444 54.465 54.840 0.115 0.000 0.812 522 L CB 0.239 42.406 42.059 0.180 0.000 1.125 522 L HN 0.247 nan 8.230 nan 0.000 0.452 523 L N 4.531 125.850 121.223 0.160 0.000 2.372 523 L HA 0.516 5.002 4.340 0.243 0.000 0.273 523 L C -1.181 175.679 176.870 -0.018 0.000 0.989 523 L CA -0.355 54.505 54.840 0.033 0.000 0.841 523 L CB 1.285 43.408 42.059 0.107 0.000 1.225 523 L HN 0.519 nan 8.230 nan 0.000 0.414 524 L N 4.471 125.655 121.223 -0.064 0.000 2.341 524 L HA 0.501 4.987 4.340 0.243 0.000 0.278 524 L C -0.462 176.289 176.870 -0.198 0.000 1.005 524 L CA -0.449 54.356 54.840 -0.059 0.000 0.818 524 L CB 2.105 44.180 42.059 0.027 0.000 1.259 524 L HN 0.557 nan 8.230 nan 0.000 0.418 525 Q N 3.068 122.750 119.800 -0.197 0.000 2.333 525 Q HA 0.732 5.218 4.340 0.243 0.000 0.265 525 Q C -1.362 174.452 176.000 -0.310 0.000 0.989 525 Q CA -0.613 55.039 55.803 -0.253 0.000 0.842 525 Q CB 2.115 30.752 28.738 -0.168 0.000 1.262 525 Q HN 0.755 nan 8.270 nan 0.000 0.451 526 A N 4.258 126.816 122.820 -0.437 0.000 2.304 526 A HA 0.355 4.822 4.320 0.243 0.000 0.323 526 A C 0.227 177.274 177.584 -0.896 0.000 1.195 526 A CA -0.340 51.170 52.037 -0.879 0.000 0.826 526 A CB 0.607 19.346 19.000 -0.436 0.000 1.184 526 A HN 1.144 nan 8.150 nan 0.000 0.496 527 N N 1.018 118.823 118.700 -1.491 0.000 2.714 527 N HA -0.253 4.633 4.740 0.243 0.000 0.250 527 N C 0.970 176.266 175.510 -0.357 0.000 1.117 527 N CA 1.366 54.053 53.050 -0.605 0.000 0.719 527 N CB -0.659 37.653 38.487 -0.292 0.000 1.081 527 N HN 2.211 nan 8.380 nan 0.000 0.557 528 G N -1.213 107.411 108.800 -0.293 0.000 2.162 528 G HA2 -0.311 3.795 3.960 0.243 0.000 0.260 528 G HA3 -0.311 3.795 3.960 0.243 0.000 0.260 528 G C 0.126 174.980 174.900 -0.076 0.000 0.976 528 G CA 0.494 45.524 45.100 -0.117 0.000 0.655 528 G HN 0.579 nan 8.290 nan 0.000 0.533 529 N N 1.054 119.650 118.700 -0.173 0.000 2.381 529 N HA 0.288 5.174 4.740 0.243 0.000 0.254 529 N C -0.012 175.416 175.510 -0.136 0.000 1.264 529 N CA -0.321 52.665 53.050 -0.106 0.000 0.942 529 N CB 0.296 38.705 38.487 -0.130 0.000 1.190 529 N HN 0.153 nan 8.380 nan 0.000 0.495 530 D N 1.392 121.756 120.400 -0.060 0.000 2.525 530 D HA 0.062 4.848 4.640 0.243 0.000 0.235 530 D C -1.824 174.258 176.300 -0.362 0.000 1.137 530 D CA -0.273 53.613 54.000 -0.189 0.000 0.868 530 D CB 0.085 40.931 40.800 0.077 0.000 1.180 530 D HN 0.278 nan 8.370 nan 0.000 0.465 531 P HA 0.164 nan 4.420 nan 0.000 0.274 531 P C -0.651 176.405 177.300 -0.406 0.000 1.237 531 P CA -0.282 62.422 63.100 -0.661 0.000 0.793 531 P CB 1.167 32.045 31.700 -1.370 0.000 0.977 532 E N 0.458 120.471 120.200 -0.312 0.000 2.312 532 E HA 0.480 4.976 4.350 0.243 0.000 0.267 532 E C -0.574 175.750 176.600 -0.460 0.000 0.894 532 E CA -0.987 55.198 56.400 -0.358 0.000 0.773 532 E CB 1.653 31.119 29.700 -0.390 0.000 1.241 532 E HN 0.331 nan 8.360 nan 0.000 0.432 533 L N 1.985 122.847 121.223 -0.601 0.000 2.375 533 L HA 0.510 4.996 4.340 0.243 0.000 0.271 533 L C -0.879 175.389 176.870 -1.004 0.000 1.107 533 L CA -0.239 54.280 54.840 -0.535 0.000 0.806 533 L CB 0.313 42.173 42.059 -0.332 0.000 1.146 533 L HN 0.450 nan 8.230 nan 0.000 0.447 534 F N 0.211 119.972 119.950 -0.315 0.000 2.615 534 F HA 0.281 4.162 4.527 -1.077 0.000 0.312 534 F C -0.268 175.345 175.800 -0.310 0.000 1.119 534 F CA -0.673 57.023 58.000 -0.507 0.000 0.979 534 F CB 1.730 40.145 39.000 -0.974 0.000 1.266 534 F HN 0.348 nan 8.300 nan 0.000 0.444 535 Q N 3.903 123.666 119.800 -0.062 0.000 2.274 535 Q HA 0.531 5.017 4.340 0.243 0.000 0.256 535 Q C -0.661 175.463 176.000 0.206 0.000 0.927 535 Q CA -0.543 55.308 55.803 0.080 0.000 0.939 535 Q CB 1.057 29.872 28.738 0.129 0.000 1.201 535 Q HN 0.728 nan 8.270 nan 0.000 0.426 536 I N 6.541 127.268 120.570 0.262 0.000 2.668 536 I HA 0.031 4.347 4.170 0.243 0.000 0.285 536 I C -1.887 174.369 176.117 0.231 0.000 1.168 536 I CA -1.698 59.791 61.300 0.316 0.000 1.424 536 I CB 0.282 38.378 38.000 0.162 0.000 1.377 536 I HN 0.511 nan 8.210 nan 0.000 0.560 537 P HA -0.028 nan 4.420 nan 0.000 0.256 537 P C -1.961 175.408 177.300 0.116 0.000 1.173 537 P CA -0.691 62.507 63.100 0.163 0.000 0.768 537 P CB 0.009 31.785 31.700 0.126 0.000 0.758 538 P HA -0.245 nan 4.420 nan 0.000 0.216 538 P C 1.393 178.738 177.300 0.076 0.000 1.154 538 P CA 1.523 64.682 63.100 0.097 0.000 0.865 538 P CB -0.212 31.546 31.700 0.096 0.000 0.789 539 E N -0.024 120.216 120.200 0.067 0.000 2.409 539 E HA -0.123 4.373 4.350 0.243 0.000 0.198 539 E C 1.484 178.110 176.600 0.043 0.000 1.024 539 E CA 0.914 57.344 56.400 0.050 0.000 0.861 539 E CB -0.930 28.796 29.700 0.043 0.000 0.788 539 E HN 0.327 nan 8.360 nan 0.000 0.521 540 L N 0.866 122.118 121.223 0.048 0.000 2.567 540 L HA 0.146 4.632 4.340 0.243 0.000 0.225 540 L C 0.510 177.407 176.870 0.044 0.000 1.119 540 L CA -0.133 54.730 54.840 0.039 0.000 0.871 540 L CB 0.694 42.770 42.059 0.028 0.000 1.036 540 L HN -0.123 nan 8.230 nan 0.000 0.459 541 V N 2.285 122.229 119.914 0.050 0.000 2.284 541 V HA 0.124 4.390 4.120 0.243 0.000 0.260 541 V C 0.099 176.229 176.094 0.061 0.000 1.084 541 V CA -0.532 61.798 62.300 0.050 0.000 0.894 541 V CB 0.984 32.834 31.823 0.046 0.000 1.119 541 V HN 0.075 nan 8.190 nan 0.000 0.484 542 L N 5.269 126.528 121.223 0.060 0.000 2.477 542 L HA 0.346 4.832 4.340 0.243 0.000 0.272 542 L C 0.200 177.104 176.870 0.057 0.000 1.157 542 L CA 0.893 55.759 54.840 0.043 0.000 0.889 542 L CB 0.080 42.157 42.059 0.031 0.000 1.158 542 L HN 0.635 nan 8.230 nan 0.000 0.473 543 E N 3.154 123.371 120.200 0.029 0.000 2.277 543 E HA 0.609 5.105 4.350 0.243 0.000 0.266 543 E C -1.429 175.127 176.600 -0.073 0.000 0.901 543 E CA -0.990 55.430 56.400 0.033 0.000 0.782 543 E CB 2.402 32.156 29.700 0.090 0.000 1.228 543 E HN 0.401 nan 8.360 nan 0.000 0.424 544 V N 3.538 123.382 119.914 -0.117 0.000 2.407 544 V HA 0.324 4.590 4.120 0.243 0.000 0.291 544 V C -2.322 173.754 176.094 -0.030 0.000 1.018 544 V CA -1.988 60.204 62.300 -0.180 0.000 0.842 544 V CB 1.350 32.866 31.823 -0.511 0.000 0.996 544 V HN 0.559 nan 8.190 nan 0.000 0.426 545 P HA 0.266 nan 4.420 nan 0.000 0.271 545 P C -0.801 176.561 177.300 0.103 0.000 1.216 545 P CA -0.150 62.967 63.100 0.029 0.000 0.776 545 P CB 0.787 32.501 31.700 0.023 0.000 0.881 546 I N 4.261 124.936 120.570 0.175 0.000 2.304 546 I HA 0.297 4.613 4.170 0.243 0.000 0.291 546 I C 1.132 177.464 176.117 0.359 0.000 1.018 546 I CA -0.410 61.064 61.300 0.291 0.000 1.260 546 I CB 0.154 38.408 38.000 0.423 0.000 1.390 546 I HN 0.408 nan 8.210 nan 0.000 0.475 547 R N 5.359 126.020 120.500 0.270 0.000 2.892 547 R HA 0.531 5.017 4.340 0.243 0.000 0.265 547 R C -1.092 175.242 176.300 0.056 0.000 1.025 547 R CA -0.671 55.582 56.100 0.254 0.000 0.982 547 R CB 2.119 32.556 30.300 0.227 0.000 1.185 547 R HN 0.563 nan 8.270 nan 0.000 0.484 548 H N 1.877 120.805 119.070 -0.236 0.000 2.492 548 H HA 0.311 5.013 4.556 0.243 0.000 0.345 548 H C -1.783 173.191 175.328 -0.589 0.000 1.136 548 H CA -2.086 53.647 56.048 -0.524 0.000 1.202 548 H CB 2.509 31.867 29.762 -0.674 0.000 1.524 548 H HN 0.351 nan 8.280 nan 0.000 0.506 549 P HA 0.015 nan 4.420 nan 0.000 0.237 549 P C 0.170 177.161 177.300 -0.515 0.000 1.178 549 P CA 0.892 63.315 63.100 -1.128 0.000 0.766 549 P CB 0.636 31.475 31.700 -1.435 0.000 0.876 550 K N -1.718 118.512 120.400 -0.284 0.000 2.550 550 K HA 0.190 4.657 4.320 0.243 0.000 0.205 550 K C 0.481 176.978 176.600 -0.171 0.000 1.429 550 K CA -0.031 56.119 56.287 -0.229 0.000 0.997 550 K CB 0.276 32.577 32.500 -0.332 0.000 1.328 550 K HN 0.049 nan 8.250 nan 0.000 0.546 551 F N 3.150 122.979 119.950 -0.202 0.000 2.405 551 F HA 0.059 4.732 4.527 0.243 0.000 0.358 551 F C 1.189 176.655 175.800 -0.556 0.000 1.151 551 F CA -0.724 56.861 58.000 -0.692 0.000 1.161 551 F CB 0.622 38.747 39.000 -1.459 0.000 1.245 551 F HN 0.008 nan 8.300 nan 0.000 0.545 552 D N 4.442 124.765 120.400 -0.128 0.000 2.178 552 D HA -0.184 4.602 4.640 0.243 0.000 0.201 552 D C 1.981 178.305 176.300 0.039 0.000 0.980 552 D CA 1.150 55.145 54.000 -0.008 0.000 0.842 552 D CB 0.042 40.883 40.800 0.069 0.000 0.948 552 D HN 0.680 nan 8.370 nan 0.000 0.472 553 W N -0.585 120.820 121.300 0.174 0.000 2.699 553 W HA -0.046 4.760 4.660 0.243 0.000 0.249 553 W C 1.536 178.132 176.519 0.129 0.000 1.280 553 W CA -0.421 56.987 57.345 0.105 0.000 1.345 553 W CB -1.374 28.100 29.460 0.024 0.000 1.128 553 W HN -0.116 nan 8.180 nan 0.000 0.642 554 F N 3.790 123.634 119.950 -0.176 0.000 2.134 554 F HA -0.232 4.441 4.527 0.243 0.000 0.299 554 F C 2.711 178.581 175.800 0.117 0.000 1.097 554 F CA 3.063 61.038 58.000 -0.042 0.000 1.264 554 F CB -0.188 38.678 39.000 -0.223 0.000 1.001 554 F HN -0.141 nan 8.300 nan 0.000 0.479 555 K N -0.525 120.044 120.400 0.280 0.000 2.211 555 K HA -0.214 4.252 4.320 0.243 0.000 0.204 555 K C 1.327 177.999 176.600 0.120 0.000 1.047 555 K CA 1.956 58.361 56.287 0.198 0.000 0.935 555 K CB -0.603 31.994 32.500 0.162 0.000 0.728 555 K HN 0.183 nan 8.250 nan 0.000 0.452 556 D N 1.351 121.829 120.400 0.129 0.000 2.264 556 D HA -0.066 4.720 4.640 0.243 0.000 0.208 556 D C 1.831 178.156 176.300 0.042 0.000 0.966 556 D CA 0.753 54.809 54.000 0.093 0.000 0.864 556 D CB -0.079 40.794 40.800 0.121 0.000 0.933 556 D HN 0.274 nan 8.370 nan 0.000 0.499 557 L N -0.027 121.188 121.223 -0.014 0.000 2.353 557 L HA -0.032 4.454 4.340 0.243 0.000 0.220 557 L C 1.521 178.386 176.870 -0.009 0.000 1.133 557 L CA 0.746 55.541 54.840 -0.075 0.000 0.798 557 L CB -0.604 41.298 42.059 -0.262 0.000 0.922 557 L HN 0.108 nan 8.230 nan 0.000 0.445 558 G N 0.747 109.561 108.800 0.024 0.000 2.246 558 G HA2 -0.280 3.826 3.960 0.243 0.000 0.273 558 G HA3 -0.280 3.826 3.960 0.243 0.000 0.273 558 G C 0.012 174.942 174.900 0.050 0.000 1.055 558 G CA -0.104 45.035 45.100 0.063 0.000 0.851 558 G HN 0.253 nan 8.290 nan 0.000 0.500 559 L N -0.268 120.942 121.223 -0.022 0.000 2.312 559 L HA 0.707 5.193 4.340 0.243 0.000 0.281 559 L C 0.655 177.426 176.870 -0.165 0.000 1.070 559 L CA -0.557 54.212 54.840 -0.119 0.000 0.805 559 L CB 1.444 43.411 42.059 -0.152 0.000 1.174 559 L HN 0.466 nan 8.230 nan 0.000 0.434 560 K N 1.844 121.970 120.400 -0.456 0.000 2.512 560 K HA 0.539 5.005 4.320 0.243 0.000 0.263 560 K C -1.822 174.834 176.600 0.094 0.000 0.966 560 K CA -1.002 55.154 56.287 -0.218 0.000 0.851 560 K CB 2.552 34.843 32.500 -0.350 0.000 1.395 560 K HN 0.526 nan 8.250 nan 0.000 0.440 561 W N 2.432 123.761 121.300 0.049 0.000 3.032 561 W HA 0.380 5.189 4.660 0.249 0.000 0.341 561 W C -1.135 175.506 176.519 0.203 0.000 1.202 561 W CA -0.947 56.499 57.345 0.167 0.000 1.132 561 W CB 1.863 31.317 29.460 -0.011 0.000 1.465 561 W HN 0.720 nan 8.180 nan 0.000 0.576 562 Y N -0.045 120.208 120.300 -0.079 0.000 2.307 562 Y HA 0.562 5.261 4.550 0.250 0.000 0.324 562 Y C 0.983 177.100 175.900 0.362 0.000 1.238 562 Y CA -0.204 57.912 58.100 0.025 0.000 1.280 562 Y CB 0.399 38.739 38.460 -0.199 0.000 1.248 562 Y HN 0.459 nan 8.280 nan 0.000 0.508 563 G N 1.494 110.524 108.800 0.383 0.000 2.511 563 G HA2 -0.026 4.081 3.960 0.243 0.000 0.217 563 G HA3 -0.026 4.081 3.960 0.243 0.000 0.217 563 G C -0.295 174.943 174.900 0.564 0.000 1.133 563 G CA 0.155 45.525 45.100 0.450 0.000 0.792 563 G HN 0.537 nan 8.290 nan 0.000 0.539 564 L N 2.275 123.803 121.223 0.509 0.000 2.295 564 L HA 0.484 4.970 4.340 0.243 0.000 0.281 564 L C -2.372 174.667 176.870 0.282 0.000 1.018 564 L CA -2.607 52.428 54.840 0.325 0.000 0.841 564 L CB 1.954 44.141 42.059 0.214 0.000 1.218 564 L HN -0.193 nan 8.230 nan 0.000 0.424 565 P HA 0.351 nan 4.420 nan 0.000 0.287 565 P C -1.335 175.894 177.300 -0.118 0.000 1.294 565 P CA -0.305 62.683 63.100 -0.187 0.000 0.776 565 P CB 1.432 32.680 31.700 -0.753 0.000 0.889 566 A N 4.256 127.007 122.820 -0.116 0.000 2.745 566 A HA 0.370 4.836 4.320 0.243 0.000 0.301 566 A C -0.418 176.958 177.584 -0.347 0.000 1.188 566 A CA -0.594 51.310 52.037 -0.221 0.000 0.746 566 A CB 0.605 19.493 19.000 -0.187 0.000 1.207 566 A HN 0.286 nan 8.150 nan 0.000 0.432 567 V N 2.662 122.242 119.914 -0.557 0.000 2.521 567 V HA 0.262 4.528 4.120 0.243 0.000 0.286 567 V C 1.297 176.940 176.094 -0.751 0.000 1.034 567 V CA 1.298 63.212 62.300 -0.643 0.000 1.045 567 V CB 1.164 32.544 31.823 -0.738 0.000 0.974 567 V HN 1.109 nan 8.190 nan 0.000 0.480 568 S N 1.889 117.339 115.700 -0.416 0.000 2.733 568 S HA 0.055 4.671 4.470 0.243 0.000 0.247 568 S C 0.776 175.288 174.600 -0.147 0.000 1.043 568 S CA 0.080 58.112 58.200 -0.281 0.000 1.066 568 S CB -0.352 62.729 63.200 -0.199 0.000 1.045 568 S HN 0.904 nan 8.310 nan 0.000 0.586 569 N N 0.414 119.031 118.700 -0.139 0.000 2.203 569 N HA 0.310 5.196 4.740 0.243 0.000 0.207 569 N C 0.273 175.789 175.510 0.010 0.000 1.130 569 N CA -0.478 52.538 53.050 -0.057 0.000 0.861 569 N CB 0.128 38.572 38.487 -0.072 0.000 1.005 569 N HN 0.285 nan 8.380 nan 0.000 0.507 570 M N 1.004 120.626 119.600 0.035 0.000 2.513 570 M HA 0.386 5.012 4.480 0.243 0.000 0.291 570 M C -0.758 175.663 176.300 0.203 0.000 1.190 570 M CA -0.871 54.514 55.300 0.140 0.000 0.960 570 M CB 2.070 34.785 32.600 0.192 0.000 1.517 570 M HN 0.070 nan 8.290 nan 0.000 0.499 571 L N 1.923 123.276 121.223 0.217 0.000 2.362 571 L HA 0.527 5.013 4.340 0.243 0.000 0.275 571 L C -1.552 175.458 176.870 0.233 0.000 0.998 571 L CA -0.976 53.985 54.840 0.202 0.000 0.820 571 L CB 1.520 43.645 42.059 0.109 0.000 1.270 571 L HN 0.540 nan 8.230 nan 0.000 0.415 572 L N 4.939 126.310 121.223 0.246 0.000 2.257 572 L HA 0.425 4.911 4.340 0.243 0.000 0.290 572 L C -0.393 176.531 176.870 0.089 0.000 1.044 572 L CA 0.325 55.213 54.840 0.081 0.000 0.810 572 L CB 1.146 43.259 42.059 0.089 0.000 1.193 572 L HN 0.663 nan 8.230 nan 0.000 0.425 573 E N 5.989 126.157 120.200 -0.054 0.000 2.113 573 E HA 0.416 4.912 4.350 0.243 0.000 0.273 573 E C -1.350 175.188 176.600 -0.104 0.000 0.924 573 E CA -0.442 55.928 56.400 -0.048 0.000 0.764 573 E CB 0.870 30.531 29.700 -0.065 0.000 1.104 573 E HN 0.691 nan 8.360 nan 0.000 0.406 574 I N 2.803 123.324 120.570 -0.083 0.000 2.436 574 I HA 0.283 4.599 4.170 0.243 0.000 0.289 574 I C 0.833 176.742 176.117 -0.346 0.000 1.010 574 I CA -0.630 60.492 61.300 -0.296 0.000 1.098 574 I CB 2.019 39.804 38.000 -0.358 0.000 1.266 574 I HN 0.818 nan 8.210 nan 0.000 0.434 575 G N 4.353 112.914 108.800 -0.398 0.000 2.422 575 G HA2 -0.124 3.982 3.960 0.243 0.000 0.301 575 G HA3 -0.124 3.982 3.960 0.243 0.000 0.301 575 G C 1.060 176.008 174.900 0.081 0.000 0.981 575 G CA 0.898 45.965 45.100 -0.054 0.000 0.994 575 G HN 1.536 nan 8.290 nan 0.000 0.514 576 G N -2.009 106.795 108.800 0.007 0.000 2.234 576 G HA2 -0.268 3.838 3.960 0.243 0.000 0.260 576 G HA3 -0.268 3.838 3.960 0.243 0.000 0.260 576 G C 0.542 175.412 174.900 -0.050 0.000 0.987 576 G CA 0.592 45.703 45.100 0.018 0.000 0.625 576 G HN 1.305 nan 8.290 nan 0.000 0.532 577 L N 0.850 121.991 121.223 -0.137 0.000 2.350 577 L HA 0.546 5.032 4.340 0.243 0.000 0.275 577 L C 0.335 176.982 176.870 -0.372 0.000 1.099 577 L CA -0.423 54.221 54.840 -0.327 0.000 0.808 577 L CB 0.979 42.727 42.059 -0.519 0.000 1.149 577 L HN 0.171 nan 8.230 nan 0.000 0.442 578 E N 2.966 122.882 120.200 -0.473 0.000 2.155 578 E HA 0.353 4.849 4.350 0.243 0.000 0.264 578 E C -1.461 174.853 176.600 -0.476 0.000 0.886 578 E CA -0.350 55.855 56.400 -0.326 0.000 0.752 578 E CB 1.533 31.134 29.700 -0.165 0.000 1.133 578 E HN 0.295 nan 8.360 nan 0.000 0.414 579 F N 1.844 121.776 119.950 -0.030 0.000 2.311 579 F HA 0.102 4.774 4.527 0.240 0.000 0.371 579 F C 1.379 177.219 175.800 0.068 0.000 1.083 579 F CA -0.484 57.519 58.000 0.005 0.000 1.113 579 F CB 1.195 40.181 39.000 -0.023 0.000 1.349 579 F HN 0.405 nan 8.300 nan 0.000 0.470 580 S N 0.984 116.806 115.700 0.203 0.000 2.522 580 S HA 0.297 4.913 4.470 0.243 0.000 0.227 580 S C 0.789 175.518 174.600 0.215 0.000 0.986 580 S CA 0.171 58.476 58.200 0.175 0.000 0.929 580 S CB 0.172 63.450 63.200 0.129 0.000 0.769 580 S HN 0.460 nan 8.310 nan 0.000 0.529 581 A N 1.097 124.096 122.820 0.298 0.000 2.363 581 A HA 0.603 5.069 4.320 0.243 0.000 0.296 581 A C -0.023 177.803 177.584 0.403 0.000 1.237 581 A CA -0.676 51.566 52.037 0.342 0.000 0.773 581 A CB 0.270 19.497 19.000 0.379 0.000 1.153 581 A HN 0.989 nan 8.150 nan 0.000 0.473 582 C N 0.509 119.990 119.300 0.301 0.000 3.181 582 C HA 0.424 5.030 4.460 0.243 0.000 0.216 582 C C -2.823 172.296 174.990 0.215 0.000 1.834 582 C CA -1.704 57.461 59.018 0.245 0.000 1.208 582 C CB -0.488 27.433 27.740 0.301 0.000 2.103 582 C HN 0.553 nan 8.230 nan 0.000 0.579 583 P HA 0.248 nan 4.420 nan 0.000 0.262 583 P C -0.527 176.753 177.300 -0.034 0.000 1.182 583 P CA 1.154 64.187 63.100 -0.112 0.000 0.761 583 P CB 0.224 31.841 31.700 -0.138 0.000 0.795 584 F N -0.148 119.715 119.950 -0.144 0.000 2.603 584 F HA 0.799 5.473 4.527 0.246 0.000 0.317 584 F C -0.491 175.215 175.800 -0.157 0.000 1.066 584 F CA -1.236 56.691 58.000 -0.120 0.000 0.941 584 F CB 1.593 40.395 39.000 -0.330 0.000 1.291 584 F HN 0.380 nan 8.300 nan 0.000 0.472 585 S N -0.072 115.709 115.700 0.135 0.000 2.556 585 S HA 0.919 5.535 4.470 0.243 0.000 0.271 585 S C -0.732 173.817 174.600 -0.085 0.000 1.135 585 S CA -0.164 58.053 58.200 0.029 0.000 0.858 585 S CB 1.472 64.783 63.200 0.184 0.000 1.114 585 S HN 1.421 nan 8.310 nan 0.000 0.468 586 G N 0.223 108.934 108.800 -0.149 0.000 3.359 586 G HA2 0.766 4.872 3.960 0.243 0.000 0.187 586 G HA3 0.766 4.872 3.960 0.243 0.000 0.187 586 G C -1.383 173.525 174.900 0.014 0.000 1.294 586 G CA -0.250 44.694 45.100 -0.261 0.000 0.769 586 G HN 1.230 nan 8.290 nan 0.000 0.733 587 W N -1.707 119.589 121.300 -0.007 0.000 3.137 587 W HA 0.767 5.572 4.660 0.242 0.000 0.324 587 W C -1.793 174.730 176.519 0.006 0.000 1.253 587 W CA -2.303 55.056 57.345 0.024 0.000 1.183 587 W CB 0.353 29.873 29.460 0.100 0.000 1.424 587 W HN 0.453 nan 8.180 nan 0.000 0.566 588 Y N 2.736 123.245 120.300 0.349 0.000 2.336 588 Y HA 0.331 5.026 4.550 0.243 0.000 0.331 588 Y C 0.971 176.942 175.900 0.118 0.000 1.211 588 Y CA -0.735 57.439 58.100 0.124 0.000 1.346 588 Y CB 1.376 39.807 38.460 -0.049 0.000 1.271 588 Y HN 0.439 nan 8.280 nan 0.000 0.538 589 M N 2.520 122.272 119.600 0.254 0.000 2.264 589 M HA 0.307 4.933 4.480 0.243 0.000 0.352 589 M C 1.108 177.410 176.300 0.004 0.000 1.173 589 M CA 0.028 55.407 55.300 0.132 0.000 1.075 589 M CB 1.250 33.910 32.600 0.100 0.000 1.621 589 M HN 0.900 nan 8.290 nan 0.000 0.457 590 G N 1.315 110.078 108.800 -0.062 0.000 2.469 590 G HA2 -0.278 3.828 3.960 0.243 0.000 0.219 590 G HA3 -0.278 3.828 3.960 0.243 0.000 0.219 590 G C 1.168 175.921 174.900 -0.245 0.000 1.150 590 G CA 1.653 46.631 45.100 -0.203 0.000 0.763 590 G HN 0.891 nan 8.290 nan 0.000 0.561 591 T N -0.719 113.733 114.554 -0.169 0.000 2.849 591 T HA -0.081 4.415 4.350 0.243 0.000 0.270 591 T C 1.917 176.461 174.700 -0.259 0.000 1.066 591 T CA 1.671 63.628 62.100 -0.238 0.000 1.130 591 T CB -0.303 68.387 68.868 -0.297 0.000 0.864 591 T HN 0.522 nan 8.240 nan 0.000 0.481 592 E N 0.866 120.934 120.200 -0.221 0.000 2.085 592 E HA -0.065 4.431 4.350 0.243 0.000 0.194 592 E C 2.105 178.454 176.600 -0.419 0.000 0.994 592 E CA 1.518 57.800 56.400 -0.197 0.000 0.801 592 E CB -0.290 29.434 29.700 0.041 0.000 0.743 592 E HN 0.614 nan 8.360 nan 0.000 0.453 593 I N 0.062 120.205 120.570 -0.713 0.000 2.296 593 I HA -0.051 4.265 4.170 0.243 0.000 0.242 593 I C 2.591 178.121 176.117 -0.979 0.000 1.087 593 I CA 0.911 61.498 61.300 -1.189 0.000 1.393 593 I CB -0.468 36.622 38.000 -1.516 0.000 1.093 593 I HN 0.093 nan 8.210 nan 0.000 0.421 594 G N 0.616 109.049 108.800 -0.611 0.000 2.402 594 G HA2 -0.124 3.982 3.960 0.243 0.000 0.216 594 G HA3 -0.124 3.982 3.960 0.243 0.000 0.216 594 G C 1.627 176.451 174.900 -0.127 0.000 1.162 594 G CA 0.970 45.908 45.100 -0.271 0.000 0.777 594 G HN 0.215 nan 8.290 nan 0.000 0.539 595 V N 0.178 119.978 119.914 -0.191 0.000 2.374 595 V HA 0.064 4.330 4.120 0.243 0.000 0.241 595 V C 2.831 178.854 176.094 -0.118 0.000 1.034 595 V CA 1.068 63.289 62.300 -0.131 0.000 1.037 595 V CB -0.263 31.454 31.823 -0.176 0.000 0.682 595 V HN 0.118 nan 8.190 nan 0.000 0.463 596 R N 0.616 121.011 120.500 -0.176 0.000 2.052 596 R HA -0.010 4.476 4.340 0.243 0.000 0.224 596 R C 1.983 178.228 176.300 -0.092 0.000 1.149 596 R CA 1.429 57.451 56.100 -0.130 0.000 0.962 596 R CB -1.097 29.115 30.300 -0.147 0.000 0.856 596 R HN 0.473 nan 8.270 nan 0.000 0.433 597 D N 0.097 120.358 120.400 -0.232 0.000 2.144 597 D HA -0.135 4.651 4.640 0.243 0.000 0.200 597 D C 2.005 178.352 176.300 0.079 0.000 0.978 597 D CA 1.220 55.106 54.000 -0.191 0.000 0.833 597 D CB -0.225 40.122 40.800 -0.756 0.000 0.961 597 D HN 0.370 nan 8.370 nan 0.000 0.470 598 Y N -0.417 119.815 120.300 -0.114 0.000 2.397 598 Y HA -0.018 4.677 4.550 0.243 0.000 0.292 598 Y C 2.247 178.198 175.900 0.085 0.000 1.115 598 Y CA 0.145 58.259 58.100 0.024 0.000 1.208 598 Y CB 0.383 38.828 38.460 -0.025 0.000 1.046 598 Y HN 0.028 nan 8.280 nan 0.000 0.552 599 C N -1.058 118.354 119.300 0.186 0.000 3.188 599 C HA 0.139 4.745 4.460 0.243 0.000 0.315 599 C C 0.173 175.207 174.990 0.074 0.000 1.285 599 C CA -0.666 58.423 59.018 0.119 0.000 1.729 599 C CB -0.567 27.219 27.740 0.078 0.000 2.257 599 C HN 0.238 nan 8.230 nan 0.000 0.645 600 D N 2.537 122.973 120.400 0.059 0.000 2.533 600 D HA -0.015 4.771 4.640 0.243 0.000 0.236 600 D C 1.008 177.344 176.300 0.060 0.000 1.137 600 D CA 0.515 54.539 54.000 0.041 0.000 0.867 600 D CB 0.403 41.224 40.800 0.035 0.000 1.170 600 D HN 0.243 nan 8.370 nan 0.000 0.474 601 N N 0.808 119.533 118.700 0.042 0.000 2.132 601 N HA -0.189 4.697 4.740 0.243 0.000 0.191 601 N C 1.433 176.969 175.510 0.043 0.000 1.015 601 N CA 1.230 54.307 53.050 0.045 0.000 0.864 601 N CB -0.206 38.301 38.487 0.033 0.000 1.006 601 N HN 0.435 nan 8.380 nan 0.000 0.430 602 S N -0.245 115.478 115.700 0.038 0.000 2.631 602 S HA 0.216 4.832 4.470 0.243 0.000 0.217 602 S C 1.095 175.717 174.600 0.037 0.000 0.958 602 S CA -0.354 57.865 58.200 0.032 0.000 0.920 602 S CB 0.561 63.780 63.200 0.031 0.000 0.776 602 S HN 0.030 nan 8.310 nan 0.000 0.517 603 R N 0.221 120.759 120.500 0.064 0.000 2.471 603 R HA 0.374 4.860 4.340 0.243 0.000 0.113 603 R C 0.757 177.096 176.300 0.065 0.000 1.392 603 R CA -0.306 55.850 56.100 0.093 0.000 1.211 603 R CB -1.041 29.373 30.300 0.190 0.000 1.102 603 R HN 0.338 nan 8.270 nan 0.000 0.430 604 Y N 1.406 121.821 120.300 0.191 0.000 2.519 604 Y HA 0.064 4.759 4.550 0.242 0.000 0.287 604 Y C 0.607 176.578 175.900 0.119 0.000 1.128 604 Y CA 0.775 58.984 58.100 0.182 0.000 1.282 604 Y CB -0.096 38.536 38.460 0.286 0.000 1.027 604 Y HN 0.543 nan 8.280 nan 0.000 0.551 605 N N 1.072 119.914 118.700 0.237 0.000 2.714 605 N HA -0.219 4.667 4.740 0.243 0.000 0.253 605 N C 0.437 176.030 175.510 0.138 0.000 1.024 605 N CA 0.415 53.554 53.050 0.148 0.000 0.726 605 N CB -1.033 37.512 38.487 0.097 0.000 0.908 605 N HN 0.630 nan 8.380 nan 0.000 0.542 606 I N -2.921 117.738 120.570 0.148 0.000 3.883 606 I HA 0.098 4.414 4.170 0.243 0.000 0.326 606 I C 1.852 178.034 176.117 0.109 0.000 1.283 606 I CA -0.401 60.959 61.300 0.100 0.000 1.161 606 I CB -0.018 38.002 38.000 0.033 0.000 1.012 606 I HN 0.178 nan 8.210 nan 0.000 0.421 607 L N 1.330 122.639 121.223 0.143 0.000 2.013 607 L HA -0.208 4.278 4.340 0.243 0.000 0.212 607 L C 2.697 179.724 176.870 0.261 0.000 1.073 607 L CA 1.911 56.863 54.840 0.187 0.000 0.753 607 L CB -0.502 41.645 42.059 0.145 0.000 0.890 607 L HN 0.368 nan 8.230 nan 0.000 0.432 608 E N -0.223 120.122 120.200 0.243 0.000 2.070 608 E HA -0.280 4.216 4.350 0.243 0.000 0.197 608 E C 2.022 178.652 176.600 0.050 0.000 1.004 608 E CA 1.760 58.269 56.400 0.183 0.000 0.805 608 E CB -0.115 29.652 29.700 0.111 0.000 0.744 608 E HN 0.600 nan 8.360 nan 0.000 0.451 609 E N 0.282 120.498 120.200 0.027 0.000 2.072 609 E HA -0.147 4.349 4.350 0.243 0.000 0.191 609 E C 2.254 178.807 176.600 -0.078 0.000 0.985 609 E CA 1.133 57.506 56.400 -0.045 0.000 0.801 609 E CB -0.005 29.670 29.700 -0.043 0.000 0.750 609 E HN 0.057 nan 8.360 nan 0.000 0.452 610 V N 1.485 121.402 119.914 0.005 0.000 2.343 610 V HA -0.259 4.007 4.120 0.243 0.000 0.247 610 V C 2.331 178.442 176.094 0.030 0.000 1.051 610 V CA 1.797 64.134 62.300 0.061 0.000 1.036 610 V CB -0.712 31.239 31.823 0.214 0.000 0.654 610 V HN 0.325 nan 8.190 nan 0.000 0.451 611 A N -0.350 122.523 122.820 0.088 0.000 1.902 611 A HA -0.229 4.237 4.320 0.243 0.000 0.217 611 A C 2.313 179.824 177.584 -0.121 0.000 1.181 611 A CA 1.902 53.989 52.037 0.084 0.000 0.623 611 A CB -0.424 18.730 19.000 0.256 0.000 0.818 611 A HN 0.521 nan 8.150 nan 0.000 0.443 612 K N -0.357 119.931 120.400 -0.187 0.000 2.057 612 K HA -0.115 4.351 4.320 0.243 0.000 0.207 612 K C 1.953 178.339 176.600 -0.357 0.000 1.049 612 K CA 1.330 57.462 56.287 -0.257 0.000 0.931 612 K CB -0.118 32.247 32.500 -0.225 0.000 0.714 612 K HN 0.223 nan 8.250 nan 0.000 0.440 613 K N 0.372 120.472 120.400 -0.501 0.000 2.209 613 K HA -0.046 4.420 4.320 0.243 0.000 0.204 613 K C 1.812 177.817 176.600 -0.992 0.000 1.048 613 K CA 1.125 56.840 56.287 -0.953 0.000 0.940 613 K CB 0.009 31.611 32.500 -1.497 0.000 0.729 613 K HN 0.251 nan 8.250 nan 0.000 0.451 614 M N 0.015 119.285 119.600 -0.550 0.000 2.556 614 M HA -0.047 4.579 4.480 0.243 0.000 0.245 614 M C -0.227 175.950 176.300 -0.206 0.000 1.128 614 M CA 0.250 55.360 55.300 -0.317 0.000 1.069 614 M CB 0.052 32.592 32.600 -0.099 0.000 1.469 614 M HN -0.011 nan 8.290 nan 0.000 0.494 615 D N 1.590 121.851 120.400 -0.233 0.000 2.746 615 D HA -0.150 4.636 4.640 0.243 0.000 0.236 615 D C -0.927 175.310 176.300 -0.106 0.000 1.129 615 D CA 0.500 54.399 54.000 -0.169 0.000 0.691 615 D CB -1.067 39.645 40.800 -0.147 0.000 1.077 615 D HN 0.279 nan 8.370 nan 0.000 0.432 616 L N 0.035 121.201 121.223 -0.096 0.000 2.399 616 L HA 0.334 4.820 4.340 0.243 0.000 0.266 616 L C 0.992 177.790 176.870 -0.121 0.000 1.114 616 L CA -0.731 54.085 54.840 -0.040 0.000 0.804 616 L CB 0.578 42.678 42.059 0.069 0.000 1.146 616 L HN -0.020 nan 8.230 nan 0.000 0.451 617 D N 1.962 122.319 120.400 -0.070 0.000 2.348 617 D HA 0.116 4.902 4.640 0.243 0.000 0.259 617 D C 0.367 176.522 176.300 -0.243 0.000 1.296 617 D CA 0.388 54.320 54.000 -0.115 0.000 0.931 617 D CB 0.706 41.488 40.800 -0.029 0.000 1.067 617 D HN 0.359 nan 8.370 nan 0.000 0.503 618 M N 2.815 122.121 119.600 -0.489 0.000 2.453 618 M HA 0.164 4.790 4.480 0.243 0.000 0.239 618 M C 1.583 177.634 176.300 -0.415 0.000 1.151 618 M CA -0.112 54.597 55.300 -0.985 0.000 0.989 618 M CB 0.448 32.313 32.600 -1.225 0.000 1.548 618 M HN 0.244 nan 8.290 nan 0.000 0.479 619 R N 1.455 121.845 120.500 -0.185 0.000 2.148 619 R HA -0.014 4.472 4.340 0.243 0.000 0.223 619 R C -0.092 176.226 176.300 0.030 0.000 1.088 619 R CA 0.884 56.943 56.100 -0.068 0.000 0.985 619 R CB 0.015 30.285 30.300 -0.050 0.000 0.880 619 R HN 0.334 nan 8.270 nan 0.000 0.451 620 K N -0.688 119.774 120.400 0.102 0.000 2.468 620 K HA 0.225 4.691 4.320 0.243 0.000 0.252 620 K C 0.396 177.165 176.600 0.281 0.000 0.932 620 K CA -0.476 55.906 56.287 0.158 0.000 0.794 620 K CB 1.827 34.386 32.500 0.098 0.000 1.241 620 K HN -0.170 nan 8.250 nan 0.000 0.428 621 T N -1.896 112.793 114.554 0.226 0.000 2.849 621 T HA -0.217 4.279 4.350 0.243 0.000 0.270 621 T C 1.663 176.413 174.700 0.082 0.000 1.066 621 T CA 1.720 63.911 62.100 0.152 0.000 1.130 621 T CB -0.539 68.365 68.868 0.058 0.000 0.864 621 T HN 0.590 nan 8.240 nan 0.000 0.481 622 S N 2.160 117.915 115.700 0.091 0.000 2.515 622 S HA -0.051 4.565 4.470 0.243 0.000 0.231 622 S C 2.134 176.781 174.600 0.078 0.000 0.987 622 S CA 0.751 58.988 58.200 0.061 0.000 0.936 622 S CB -0.745 62.486 63.200 0.050 0.000 0.766 622 S HN 0.787 nan 8.310 nan 0.000 0.528 623 S N 2.029 117.812 115.700 0.138 0.000 2.555 623 S HA 0.139 4.755 4.470 0.243 0.000 0.230 623 S C 0.942 175.624 174.600 0.137 0.000 0.978 623 S CA 0.144 58.435 58.200 0.151 0.000 0.934 623 S CB -1.066 62.258 63.200 0.207 0.000 0.766 623 S HN 0.588 nan 8.310 nan 0.000 0.533 624 L N 0.615 121.879 121.223 0.068 0.000 3.737 624 L HA -0.185 4.301 4.340 0.243 0.000 0.418 624 L C 1.635 178.498 176.870 -0.012 0.000 1.216 624 L CA 0.751 55.573 54.840 -0.031 0.000 0.915 624 L CB -2.522 39.532 42.059 -0.009 0.000 1.834 624 L HN 0.748 nan 8.230 nan 0.000 0.943 625 W N -0.056 121.259 121.300 0.025 0.000 2.388 625 W HA -0.113 4.693 4.660 0.243 0.000 0.294 625 W C 1.757 178.297 176.519 0.036 0.000 1.212 625 W CA 1.144 58.506 57.345 0.028 0.000 1.271 625 W CB -0.682 28.787 29.460 0.015 0.000 1.126 625 W HN 0.242 nan 8.180 nan 0.000 0.535 626 K N 1.091 120.924 120.400 -0.945 0.000 2.063 626 K HA -0.191 4.275 4.320 0.243 0.000 0.208 626 K C 1.483 177.933 176.600 -0.250 0.000 1.048 626 K CA 2.507 58.349 56.287 -0.743 0.000 0.928 626 K CB -0.338 31.613 32.500 -0.916 0.000 0.713 626 K HN 0.074 nan 8.250 nan 0.000 0.442 627 D N 0.276 120.557 120.400 -0.197 0.000 2.178 627 D HA -0.121 4.665 4.640 0.243 0.000 0.202 627 D C 1.945 178.252 176.300 0.011 0.000 0.974 627 D CA 0.890 54.843 54.000 -0.077 0.000 0.841 627 D CB 0.068 40.829 40.800 -0.065 0.000 0.953 627 D HN 0.202 nan 8.370 nan 0.000 0.478 628 Q N 0.217 120.052 119.800 0.059 0.000 2.016 628 Q HA -0.052 4.434 4.340 0.243 0.000 0.200 628 Q C 2.349 178.450 176.000 0.168 0.000 0.978 628 Q CA 1.218 57.096 55.803 0.125 0.000 0.833 628 Q CB -0.183 28.650 28.738 0.159 0.000 0.895 628 Q HN 0.292 nan 8.270 nan 0.000 0.427 629 A N 1.064 124.001 122.820 0.194 0.000 1.908 629 A HA -0.213 4.253 4.320 0.243 0.000 0.218 629 A C 2.060 179.764 177.584 0.201 0.000 1.181 629 A CA 1.369 53.548 52.037 0.238 0.000 0.627 629 A CB -0.716 18.442 19.000 0.263 0.000 0.818 629 A HN 0.367 nan 8.150 nan 0.000 0.445 630 L N -0.024 121.269 121.223 0.117 0.000 2.012 630 L HA -0.129 4.357 4.340 0.243 0.000 0.210 630 L C 2.387 179.314 176.870 0.096 0.000 1.073 630 L CA 2.084 56.974 54.840 0.084 0.000 0.748 630 L CB -0.585 41.479 42.059 0.008 0.000 0.891 630 L HN 0.159 nan 8.230 nan 0.000 0.431 631 V N -0.040 119.932 119.914 0.096 0.000 2.287 631 V HA -0.252 4.014 4.120 0.243 0.000 0.248 631 V C 2.673 178.847 176.094 0.134 0.000 1.053 631 V CA 1.942 64.303 62.300 0.100 0.000 1.027 631 V CB -0.787 31.095 31.823 0.099 0.000 0.646 631 V HN 0.472 nan 8.190 nan 0.000 0.447 632 E N -0.098 120.219 120.200 0.196 0.000 2.110 632 E HA -0.160 4.336 4.350 0.243 0.000 0.193 632 E C 2.153 178.886 176.600 0.221 0.000 0.988 632 E CA 1.265 57.819 56.400 0.258 0.000 0.804 632 E CB -0.346 29.575 29.700 0.368 0.000 0.745 632 E HN 0.588 nan 8.360 nan 0.000 0.458 633 I N 1.763 122.488 120.570 0.259 0.000 2.208 633 I HA -0.280 4.036 4.170 0.243 0.000 0.245 633 I C 2.081 178.287 176.117 0.148 0.000 1.097 633 I CA 0.990 62.465 61.300 0.291 0.000 1.363 633 I CB -0.273 37.941 38.000 0.357 0.000 1.051 633 I HN 0.078 nan 8.210 nan 0.000 0.413 634 N N 0.628 119.385 118.700 0.094 0.000 2.331 634 N HA -0.058 4.828 4.740 0.243 0.000 0.180 634 N C 1.966 177.480 175.510 0.006 0.000 1.019 634 N CA 1.140 54.205 53.050 0.026 0.000 0.881 634 N CB 0.057 38.549 38.487 0.008 0.000 0.972 634 N HN 0.374 nan 8.380 nan 0.000 0.435 635 I N 1.309 121.879 120.570 -0.001 0.000 2.252 635 I HA -0.214 4.102 4.170 0.243 0.000 0.245 635 I C 2.430 178.455 176.117 -0.154 0.000 1.102 635 I CA 0.724 61.971 61.300 -0.088 0.000 1.385 635 I CB -0.180 37.726 38.000 -0.157 0.000 1.064 635 I HN 0.053 nan 8.210 nan 0.000 0.414 636 A N 0.221 122.932 122.820 -0.182 0.000 1.898 636 A HA -0.126 4.340 4.320 0.243 0.000 0.216 636 A C 2.425 180.005 177.584 -0.007 0.000 1.181 636 A CA 1.430 53.318 52.037 -0.249 0.000 0.620 636 A CB -0.858 17.721 19.000 -0.703 0.000 0.819 636 A HN 0.217 nan 8.150 nan 0.000 0.442 637 V N 0.184 120.115 119.914 0.027 0.000 2.233 637 V HA -0.285 3.981 4.120 0.243 0.000 0.247 637 V C 2.604 178.713 176.094 0.025 0.000 1.050 637 V CA 2.142 64.468 62.300 0.042 0.000 1.010 637 V CB -0.811 30.944 31.823 -0.113 0.000 0.637 637 V HN 0.584 nan 8.190 nan 0.000 0.444 638 L N -1.298 119.909 121.223 -0.025 0.000 2.012 638 L HA -0.252 4.234 4.340 0.243 0.000 0.210 638 L C 2.502 179.412 176.870 0.066 0.000 1.073 638 L CA 2.283 57.117 54.840 -0.009 0.000 0.748 638 L CB -0.787 41.268 42.059 -0.008 0.000 0.891 638 L HN 0.444 nan 8.230 nan 0.000 0.431 639 Y N 0.446 120.708 120.300 -0.064 0.000 2.128 639 Y HA -0.304 4.393 4.550 0.244 0.000 0.284 639 Y C 2.762 178.657 175.900 -0.008 0.000 1.154 639 Y CA 1.905 59.958 58.100 -0.079 0.000 1.149 639 Y CB -0.277 38.066 38.460 -0.194 0.000 0.976 639 Y HN 0.068 nan 8.280 nan 0.000 0.505 640 S N -0.011 115.680 115.700 -0.014 0.000 2.368 640 S HA -0.137 4.479 4.470 0.243 0.000 0.224 640 S C 1.753 176.353 174.600 0.001 0.000 1.029 640 S CA 1.359 59.540 58.200 -0.033 0.000 0.988 640 S CB -0.655 62.640 63.200 0.158 0.000 0.838 640 S HN 0.434 nan 8.310 nan 0.000 0.462 641 F N 2.059 121.956 119.950 -0.089 0.000 2.102 641 F HA -0.097 4.576 4.527 0.243 0.000 0.298 641 F C 2.649 178.386 175.800 -0.105 0.000 1.105 641 F CA 1.114 59.077 58.000 -0.061 0.000 1.239 641 F CB -0.766 38.223 39.000 -0.018 0.000 0.991 641 F HN 0.214 nan 8.300 nan 0.000 0.474 642 Q N -0.643 119.192 119.800 0.058 0.000 2.124 642 Q HA -0.164 4.322 4.340 0.243 0.000 0.202 642 Q C 2.340 178.250 176.000 -0.150 0.000 0.977 642 Q CA 1.824 57.596 55.803 -0.052 0.000 0.850 642 Q CB -0.369 28.331 28.738 -0.063 0.000 0.901 642 Q HN 0.281 nan 8.270 nan 0.000 0.429 643 S N 0.975 116.503 115.700 -0.287 0.000 2.383 643 S HA -0.106 4.510 4.470 0.243 0.000 0.227 643 S C 0.985 175.473 174.600 -0.187 0.000 1.026 643 S CA 1.142 59.152 58.200 -0.317 0.000 0.981 643 S CB -0.048 62.835 63.200 -0.528 0.000 0.818 643 S HN 0.324 nan 8.310 nan 0.000 0.472 644 D N 0.418 120.718 120.400 -0.166 0.000 2.340 644 D HA 0.147 4.933 4.640 0.243 0.000 0.220 644 D C 0.268 176.502 176.300 -0.109 0.000 1.039 644 D CA 0.197 54.116 54.000 -0.135 0.000 0.866 644 D CB -0.072 40.628 40.800 -0.166 0.000 0.913 644 D HN 0.093 nan 8.370 nan 0.000 0.523 645 K N -0.117 120.228 120.400 -0.092 0.000 3.150 645 K HA -0.147 4.319 4.320 0.243 0.000 0.267 645 K C -1.264 175.303 176.600 -0.055 0.000 1.028 645 K CA 0.135 56.381 56.287 -0.068 0.000 0.753 645 K CB -1.409 31.051 32.500 -0.067 0.000 1.288 645 K HN -0.035 nan 8.250 nan 0.000 0.473 646 V N 1.702 121.598 119.914 -0.030 0.000 2.417 646 V HA 0.256 4.522 4.120 0.243 0.000 0.291 646 V C 0.582 176.751 176.094 0.125 0.000 1.024 646 V CA -0.665 61.645 62.300 0.017 0.000 0.861 646 V CB 1.822 33.582 31.823 -0.106 0.000 0.985 646 V HN 0.381 nan 8.190 nan 0.000 0.436 647 T N 6.486 121.063 114.554 0.037 0.000 2.891 647 T HA 0.294 4.790 4.350 0.243 0.000 0.296 647 T C -0.247 174.513 174.700 0.100 0.000 1.025 647 T CA 0.985 63.035 62.100 -0.084 0.000 1.149 647 T CB -0.012 68.638 68.868 -0.362 0.000 1.007 647 T HN 0.583 nan 8.240 nan 0.000 0.528 648 I N 2.596 123.178 120.570 0.020 0.000 2.842 648 I HA 0.611 4.927 4.170 0.243 0.000 0.297 648 I C -1.442 174.703 176.117 0.047 0.000 1.380 648 I CA -0.973 60.373 61.300 0.077 0.000 1.018 648 I CB 1.922 39.900 38.000 -0.037 0.000 1.311 648 I HN 0.450 nan 8.210 nan 0.000 0.439 649 V N 5.548 125.545 119.914 0.138 0.000 2.604 649 V HA 0.494 4.760 4.120 0.243 0.000 0.305 649 V C -1.057 175.087 176.094 0.083 0.000 1.043 649 V CA -0.272 62.106 62.300 0.131 0.000 0.888 649 V CB 2.191 34.170 31.823 0.261 0.000 0.995 649 V HN 0.880 nan 8.190 nan 0.000 0.429 650 D N 3.838 124.268 120.400 0.049 0.000 2.329 650 D HA 0.186 4.972 4.640 0.243 0.000 0.246 650 D C 1.293 177.589 176.300 -0.007 0.000 1.111 650 D CA 0.011 54.026 54.000 0.025 0.000 0.941 650 D CB 0.542 41.332 40.800 -0.017 0.000 1.169 650 D HN 0.739 nan 8.370 nan 0.000 0.441 651 H N 0.608 119.617 119.070 -0.101 0.000 2.457 651 H HA -0.183 4.519 4.556 0.243 0.000 0.297 651 H C 0.996 176.216 175.328 -0.180 0.000 1.092 651 H CA 1.459 57.407 56.048 -0.166 0.000 1.309 651 H CB -0.664 28.951 29.762 -0.246 0.000 1.382 651 H HN 0.551 nan 8.280 nan 0.000 0.535 652 H N 0.921 119.780 119.070 -0.352 0.000 2.293 652 H HA -0.105 4.597 4.556 0.244 0.000 0.300 652 H C 2.595 177.901 175.328 -0.036 0.000 1.082 652 H CA 1.695 57.643 56.048 -0.166 0.000 1.308 652 H CB -0.272 29.369 29.762 -0.201 0.000 1.375 652 H HN 0.474 nan 8.280 nan 0.000 0.495 653 S N 0.872 116.621 115.700 0.083 0.000 2.368 653 S HA -0.105 4.511 4.470 0.243 0.000 0.224 653 S C 2.464 177.132 174.600 0.113 0.000 1.029 653 S CA 1.201 59.454 58.200 0.089 0.000 0.988 653 S CB -0.328 62.914 63.200 0.071 0.000 0.838 653 S HN 0.440 nan 8.310 nan 0.000 0.462 654 A N 1.523 124.410 122.820 0.112 0.000 1.865 654 A HA -0.087 4.379 4.320 0.243 0.000 0.217 654 A C 2.618 180.298 177.584 0.160 0.000 1.191 654 A CA 2.709 54.832 52.037 0.143 0.000 0.623 654 A CB -1.951 17.125 19.000 0.125 0.000 0.826 654 A HN 0.846 nan 8.150 nan 0.000 0.444 655 T N -2.010 112.620 114.554 0.125 0.000 2.746 655 T HA -0.198 4.298 4.350 0.243 0.000 0.267 655 T C 1.771 176.598 174.700 0.212 0.000 1.039 655 T CA 1.553 63.749 62.100 0.161 0.000 1.142 655 T CB -0.454 68.476 68.868 0.104 0.000 0.866 655 T HN 0.584 nan 8.240 nan 0.000 0.444 656 E N 0.999 121.297 120.200 0.163 0.000 2.085 656 E HA -0.159 4.337 4.350 0.243 0.000 0.194 656 E C 2.430 179.121 176.600 0.151 0.000 0.994 656 E CA 1.399 57.886 56.400 0.145 0.000 0.801 656 E CB -0.268 29.499 29.700 0.112 0.000 0.743 656 E HN 0.552 nan 8.360 nan 0.000 0.453 657 S N 0.127 115.926 115.700 0.166 0.000 2.370 657 S HA -0.160 4.456 4.470 0.243 0.000 0.226 657 S C 1.507 176.232 174.600 0.207 0.000 1.033 657 S CA 1.183 59.483 58.200 0.167 0.000 1.011 657 S CB -0.431 62.874 63.200 0.175 0.000 0.852 657 S HN 0.386 nan 8.310 nan 0.000 0.457 658 F N 1.974 121.994 119.950 0.116 0.000 2.234 658 F HA -0.038 4.635 4.527 0.243 0.000 0.299 658 F C 1.768 177.661 175.800 0.155 0.000 1.087 658 F CA 0.818 58.907 58.000 0.149 0.000 1.340 658 F CB -0.153 38.917 39.000 0.116 0.000 1.031 658 F HN 0.108 nan 8.300 nan 0.000 0.500 659 I N 0.563 121.217 120.570 0.139 0.000 2.202 659 I HA -0.274 4.042 4.170 0.243 0.000 0.242 659 I C 2.452 178.546 176.117 -0.039 0.000 1.091 659 I CA 1.354 62.677 61.300 0.038 0.000 1.368 659 I CB -1.251 36.818 38.000 0.115 0.000 1.058 659 I HN 0.177 nan 8.210 nan 0.000 0.410 660 K N 0.036 120.446 120.400 0.016 0.000 2.063 660 K HA -0.286 4.180 4.320 0.243 0.000 0.208 660 K C 2.311 178.903 176.600 -0.013 0.000 1.048 660 K CA 1.858 58.152 56.287 0.011 0.000 0.928 660 K CB -0.253 32.275 32.500 0.046 0.000 0.713 660 K HN 0.294 nan 8.250 nan 0.000 0.442 661 H N 0.479 119.470 119.070 -0.132 0.000 2.319 661 H HA -0.084 4.619 4.556 0.244 0.000 0.299 661 H C 2.057 177.239 175.328 -0.244 0.000 1.092 661 H CA 2.275 58.217 56.048 -0.176 0.000 1.302 661 H CB -0.143 29.497 29.762 -0.203 0.000 1.373 661 H HN 0.128 nan 8.280 nan 0.000 0.497 662 M N 0.143 119.432 119.600 -0.518 0.000 2.073 662 M HA -0.220 4.406 4.480 0.243 0.000 0.258 662 M C 2.202 178.443 176.300 -0.099 0.000 1.070 662 M CA 2.324 57.389 55.300 -0.390 0.000 1.103 662 M CB -0.188 32.229 32.600 -0.305 0.000 1.321 662 M HN 0.476 nan 8.290 nan 0.000 0.405 663 E N -0.118 120.028 120.200 -0.090 0.000 2.085 663 E HA -0.207 4.289 4.350 0.243 0.000 0.194 663 E C 1.714 178.304 176.600 -0.017 0.000 0.994 663 E CA 1.225 57.608 56.400 -0.028 0.000 0.801 663 E CB -0.297 29.379 29.700 -0.040 0.000 0.743 663 E HN 0.513 nan 8.360 nan 0.000 0.453 664 N N 0.971 119.631 118.700 -0.067 0.000 2.069 664 N HA -0.171 4.715 4.740 0.243 0.000 0.191 664 N C 1.687 177.142 175.510 -0.091 0.000 1.031 664 N CA 1.040 54.057 53.050 -0.055 0.000 0.852 664 N CB -0.209 38.262 38.487 -0.027 0.000 1.018 664 N HN 0.195 nan 8.380 nan 0.000 0.423 665 E N 0.122 120.190 120.200 -0.219 0.000 2.106 665 E HA -0.126 4.370 4.350 0.243 0.000 0.192 665 E C 1.919 178.376 176.600 -0.239 0.000 0.984 665 E CA 0.666 56.894 56.400 -0.287 0.000 0.806 665 E CB -0.378 29.017 29.700 -0.508 0.000 0.750 665 E HN 0.506 nan 8.360 nan 0.000 0.458 666 Y N 0.957 121.158 120.300 -0.166 0.000 2.242 666 Y HA -0.143 4.553 4.550 0.243 0.000 0.291 666 Y C 2.688 178.537 175.900 -0.085 0.000 1.137 666 Y CA 1.580 59.617 58.100 -0.106 0.000 1.181 666 Y CB -0.103 38.304 38.460 -0.088 0.000 0.989 666 Y HN -0.034 nan 8.280 nan 0.000 0.527 667 R N -0.201 120.331 120.500 0.053 0.000 2.075 667 R HA -0.124 4.362 4.340 0.243 0.000 0.226 667 R C 2.256 178.546 176.300 -0.017 0.000 1.114 667 R CA 1.704 57.815 56.100 0.018 0.000 0.972 667 R CB -0.588 29.720 30.300 0.013 0.000 0.869 667 R HN 0.539 nan 8.270 nan 0.000 0.437 668 C N -1.650 117.627 119.300 -0.037 0.000 2.551 668 C HA 0.376 4.982 4.460 0.243 0.000 0.277 668 C C 2.250 177.202 174.990 -0.062 0.000 1.349 668 C CA -0.178 58.819 59.018 -0.035 0.000 1.750 668 C CB -0.231 27.503 27.740 -0.010 0.000 2.058 668 C HN 0.447 nan 8.230 nan 0.000 0.518 669 R N -0.007 120.426 120.500 -0.112 0.000 2.453 669 R HA 0.305 4.791 4.340 0.243 0.000 0.233 669 R C 1.535 177.726 176.300 -0.182 0.000 0.895 669 R CA 0.876 56.891 56.100 -0.142 0.000 1.028 669 R CB 0.522 30.712 30.300 -0.183 0.000 1.255 669 R HN 0.640 nan 8.270 nan 0.000 0.571 670 G N 0.110 108.788 108.800 -0.204 0.000 2.136 670 G HA2 -0.175 3.931 3.960 0.243 0.000 0.242 670 G HA3 -0.175 3.931 3.960 0.243 0.000 0.242 670 G C 0.094 174.743 174.900 -0.419 0.000 0.989 670 G CA 0.139 45.103 45.100 -0.227 0.000 0.682 670 G HN 0.766 nan 8.290 nan 0.000 0.522 671 G N -2.413 105.971 108.800 -0.695 0.000 2.313 671 G HA2 0.564 4.670 3.960 0.243 0.000 0.296 671 G HA3 0.564 4.670 3.960 0.243 0.000 0.296 671 G C -0.926 173.529 174.900 -0.743 0.000 1.356 671 G CA 0.410 44.868 45.100 -1.070 0.000 0.833 671 G HN 1.904 nan 8.290 nan 0.000 0.552 672 C N 1.978 120.969 119.300 -0.516 0.000 3.080 672 C HA 0.623 5.229 4.460 0.243 0.000 0.388 672 C C -2.654 172.233 174.990 -0.172 0.000 1.079 672 C CA -1.065 57.786 59.018 -0.278 0.000 1.289 672 C CB 0.833 28.414 27.740 -0.265 0.000 1.702 672 C HN 0.691 nan 8.230 nan 0.000 0.516 673 P HA 0.427 nan 4.420 nan 0.000 0.271 673 P C -0.605 176.595 177.300 -0.168 0.000 1.220 673 P CA 0.601 63.321 63.100 -0.633 0.000 0.768 673 P CB 1.115 32.250 31.700 -0.942 0.000 0.848 674 A N 2.448 125.243 122.820 -0.041 0.000 2.488 674 A HA 0.403 4.869 4.320 0.243 0.000 0.295 674 A C -1.159 176.494 177.584 0.114 0.000 1.045 674 A CA -0.549 51.564 52.037 0.127 0.000 0.703 674 A CB 1.195 20.404 19.000 0.349 0.000 1.271 674 A HN 0.438 nan 8.150 nan 0.000 0.400 675 D N 2.090 122.545 120.400 0.092 0.000 2.428 675 D HA 0.163 4.949 4.640 0.243 0.000 0.221 675 D C 0.727 177.166 176.300 0.232 0.000 1.123 675 D CA -0.451 53.634 54.000 0.142 0.000 0.869 675 D CB 0.434 41.273 40.800 0.065 0.000 1.032 675 D HN 0.608 nan 8.370 nan 0.000 0.506 676 W N 4.176 125.520 121.300 0.074 0.000 2.363 676 W HA -0.189 4.617 4.660 0.244 0.000 0.296 676 W C 1.507 178.068 176.519 0.070 0.000 1.212 676 W CA 0.832 58.210 57.345 0.055 0.000 1.260 676 W CB 0.135 29.608 29.460 0.021 0.000 1.131 676 W HN 0.294 nan 8.180 nan 0.000 0.530 677 V N -0.213 120.012 119.914 0.518 0.000 2.392 677 V HA -0.311 3.955 4.120 0.243 0.000 0.249 677 V C 1.552 177.772 176.094 0.211 0.000 1.059 677 V CA 2.058 64.605 62.300 0.412 0.000 1.051 677 V CB -0.906 31.162 31.823 0.407 0.000 0.658 677 V HN 0.301 nan 8.190 nan 0.000 0.455 678 W N -1.302 119.995 121.300 -0.005 0.000 2.704 678 W HA 0.217 5.022 4.660 0.242 0.000 0.266 678 W C 2.177 178.603 176.519 -0.155 0.000 1.266 678 W CA 0.071 57.384 57.345 -0.054 0.000 1.377 678 W CB -0.007 29.445 29.460 -0.014 0.000 1.082 678 W HN 0.085 nan 8.180 nan 0.000 0.608 679 I N -0.237 120.312 120.570 -0.035 0.000 2.500 679 I HA -0.066 4.250 4.170 0.243 0.000 0.252 679 I C 0.560 176.483 176.117 -0.322 0.000 1.142 679 I CA 0.771 61.925 61.300 -0.243 0.000 1.451 679 I CB -1.374 36.403 38.000 -0.372 0.000 1.093 679 I HN -0.422 nan 8.210 nan 0.000 0.430 680 V N 4.121 123.752 119.914 -0.472 0.000 2.479 680 V HA 0.075 4.341 4.120 0.243 0.000 0.281 680 V C -1.874 174.040 176.094 -0.299 0.000 1.031 680 V CA -0.992 61.010 62.300 -0.498 0.000 1.038 680 V CB 0.101 31.344 31.823 -0.967 0.000 0.981 680 V HN 0.107 nan 8.190 nan 0.000 0.478 681 P HA 0.119 nan 4.420 nan 0.000 0.268 681 P C -1.929 175.240 177.300 -0.218 0.000 1.208 681 P CA -1.003 61.974 63.100 -0.206 0.000 0.777 681 P CB 0.097 31.683 31.700 -0.189 0.000 0.875 682 P HA 0.055 nan 4.420 nan 0.000 0.253 682 P C -0.157 177.026 177.300 -0.194 0.000 1.260 682 P CA 0.870 63.851 63.100 -0.199 0.000 0.800 682 P CB -0.010 31.567 31.700 -0.204 0.000 1.162 683 M N -4.259 115.188 119.600 -0.256 0.000 2.550 683 M HA 0.540 5.166 4.480 0.243 0.000 0.292 683 M C -0.361 175.818 176.300 -0.202 0.000 1.221 683 M CA -0.589 54.575 55.300 -0.228 0.000 0.873 683 M CB 2.040 34.484 32.600 -0.260 0.000 1.727 683 M HN -0.345 nan 8.290 nan 0.000 0.459 684 S N 0.767 116.404 115.700 -0.105 0.000 3.581 684 S HA -0.176 4.440 4.470 0.243 0.000 0.354 684 S C 1.112 175.678 174.600 -0.058 0.000 1.059 684 S CA 0.830 59.007 58.200 -0.038 0.000 1.060 684 S CB -1.971 61.276 63.200 0.079 0.000 0.908 684 S HN 1.219 nan 8.310 nan 0.000 0.475 685 G N 2.190 110.928 108.800 -0.104 0.000 2.599 685 G HA2 -0.341 3.765 3.960 0.243 0.000 0.219 685 G HA3 -0.341 3.765 3.960 0.243 0.000 0.219 685 G C 1.455 176.240 174.900 -0.193 0.000 1.193 685 G CA 1.606 46.656 45.100 -0.084 0.000 0.778 685 G HN 1.281 nan 8.290 nan 0.000 0.589 686 S N 0.583 115.924 115.700 -0.599 0.000 2.522 686 S HA 0.063 4.679 4.470 0.243 0.000 0.227 686 S C 2.124 176.699 174.600 -0.041 0.000 0.986 686 S CA 0.857 58.555 58.200 -0.835 0.000 0.929 686 S CB -0.314 62.136 63.200 -1.250 0.000 0.769 686 S HN 0.769 nan 8.310 nan 0.000 0.529 687 I N 0.827 121.404 120.570 0.012 0.000 3.793 687 I HA 0.240 4.556 4.170 0.243 0.000 0.315 687 I C 0.423 176.668 176.117 0.214 0.000 1.275 687 I CA -0.205 61.178 61.300 0.137 0.000 1.214 687 I CB -0.506 37.572 38.000 0.129 0.000 1.018 687 I HN 0.214 nan 8.210 nan 0.000 0.439 688 T N -1.652 113.018 114.554 0.193 0.000 2.895 688 T HA 0.480 4.976 4.350 0.243 0.000 0.283 688 T C -1.711 173.162 174.700 0.287 0.000 1.014 688 T CA -1.929 60.293 62.100 0.202 0.000 1.037 688 T CB 1.740 70.673 68.868 0.107 0.000 1.006 688 T HN -0.091 nan 8.240 nan 0.000 0.468 689 P HA -0.017 nan 4.420 nan 0.000 0.225 689 P C 1.826 179.339 177.300 0.354 0.000 1.156 689 P CA 0.599 63.894 63.100 0.325 0.000 0.787 689 P CB -0.346 31.480 31.700 0.211 0.000 0.802 690 V N -3.254 116.812 119.914 0.253 0.000 2.490 690 V HA -0.227 4.039 4.120 0.243 0.000 0.250 690 V C 2.333 178.528 176.094 0.168 0.000 1.061 690 V CA 1.350 63.761 62.300 0.186 0.000 1.064 690 V CB -2.312 29.539 31.823 0.045 0.000 0.670 690 V HN -0.099 nan 8.190 nan 0.000 0.461 691 F N 1.701 121.665 119.950 0.024 0.000 2.161 691 F HA -0.176 4.497 4.527 0.243 0.000 0.300 691 F C 2.438 178.377 175.800 0.232 0.000 1.089 691 F CA 2.273 60.295 58.000 0.037 0.000 1.282 691 F CB -0.249 38.657 39.000 -0.157 0.000 1.010 691 F HN 0.282 nan 8.300 nan 0.000 0.485 692 H N -1.264 118.119 119.070 0.522 0.000 2.539 692 H HA 0.106 4.808 4.556 0.243 0.000 0.269 692 H C 0.289 175.855 175.328 0.397 0.000 0.980 692 H CA 0.110 56.427 56.048 0.448 0.000 1.152 692 H CB -0.034 29.977 29.762 0.415 0.000 1.407 692 H HN 0.232 nan 8.280 nan 0.000 0.564 693 Q N 2.223 122.300 119.800 0.461 0.000 2.331 693 Q HA 0.121 4.607 4.340 0.243 0.000 0.257 693 Q C -0.544 175.692 176.000 0.392 0.000 0.957 693 Q CA -0.357 55.665 55.803 0.365 0.000 0.923 693 Q CB 0.600 29.526 28.738 0.312 0.000 1.212 693 Q HN 0.241 nan 8.270 nan 0.000 0.443 694 E N 3.762 124.137 120.200 0.292 0.000 2.414 694 E HA 0.126 4.622 4.350 0.243 0.000 0.263 694 E C -0.481 176.252 176.600 0.222 0.000 1.000 694 E CA 0.481 57.009 56.400 0.214 0.000 0.914 694 E CB 0.682 30.489 29.700 0.178 0.000 0.948 694 E HN 0.598 nan 8.360 nan 0.000 0.444 695 M N 2.615 122.357 119.600 0.237 0.000 2.530 695 M HA 0.395 5.021 4.480 0.243 0.000 0.307 695 M C -0.942 175.478 176.300 0.200 0.000 1.161 695 M CA -0.702 54.754 55.300 0.260 0.000 0.903 695 M CB 1.731 34.541 32.600 0.350 0.000 1.711 695 M HN 0.240 nan 8.290 nan 0.000 0.451 696 L N 1.816 123.172 121.223 0.221 0.000 2.307 696 L HA 0.499 4.985 4.340 0.243 0.000 0.284 696 L C -0.348 176.620 176.870 0.163 0.000 1.023 696 L CA -0.421 54.551 54.840 0.220 0.000 0.810 696 L CB 1.444 43.688 42.059 0.309 0.000 1.231 696 L HN 0.696 nan 8.230 nan 0.000 0.423 697 N N 2.862 121.649 118.700 0.146 0.000 2.408 697 N HA 0.518 5.404 4.740 0.243 0.000 0.280 697 N C -1.674 173.923 175.510 0.145 0.000 1.002 697 N CA -0.388 52.686 53.050 0.041 0.000 0.907 697 N CB 1.262 39.783 38.487 0.056 0.000 1.161 697 N HN 0.496 nan 8.380 nan 0.000 0.488 698 Y N 0.190 120.513 120.300 0.039 0.000 2.670 698 Y HA 0.499 5.195 4.550 0.244 0.000 0.334 698 Y C -1.196 174.710 175.900 0.010 0.000 1.185 698 Y CA -1.338 56.780 58.100 0.030 0.000 1.053 698 Y CB 0.883 39.374 38.460 0.050 0.000 1.298 698 Y HN 0.164 nan 8.280 nan 0.000 0.459 699 R N 2.423 123.039 120.500 0.194 0.000 2.239 699 R HA 0.556 5.042 4.340 0.243 0.000 0.332 699 R C -1.359 175.005 176.300 0.105 0.000 0.988 699 R CA -0.526 55.620 56.100 0.078 0.000 0.859 699 R CB 1.165 31.491 30.300 0.044 0.000 1.148 699 R HN 0.675 nan 8.270 nan 0.000 0.482 700 L N 0.938 122.201 121.223 0.067 0.000 2.352 700 L HA 0.519 5.005 4.340 0.243 0.000 0.269 700 L C 0.613 177.488 176.870 0.008 0.000 1.034 700 L CA -0.677 54.200 54.840 0.062 0.000 0.806 700 L CB 1.976 44.072 42.059 0.062 0.000 1.244 700 L HN 0.385 nan 8.230 nan 0.000 0.447 701 T N 1.147 115.713 114.554 0.021 0.000 2.885 701 T HA 0.508 5.004 4.350 0.243 0.000 0.285 701 T C -2.580 172.149 174.700 0.049 0.000 1.019 701 T CA -1.709 60.394 62.100 0.006 0.000 1.010 701 T CB 1.865 70.743 68.868 0.016 0.000 1.022 701 T HN 0.225 nan 8.240 nan 0.000 0.466 702 P HA 0.224 nan 4.420 nan 0.000 0.267 702 P C -1.177 176.011 177.300 -0.186 0.000 1.200 702 P CA -0.080 62.961 63.100 -0.098 0.000 0.772 702 P CB 0.443 32.069 31.700 -0.123 0.000 0.855 703 S N 0.715 116.258 115.700 -0.262 0.000 2.588 703 S HA 0.659 5.275 4.470 0.243 0.000 0.275 703 S C -1.177 173.172 174.600 -0.417 0.000 1.130 703 S CA -0.845 57.186 58.200 -0.282 0.000 0.855 703 S CB 0.835 63.954 63.200 -0.136 0.000 1.116 703 S HN 0.130 nan 8.310 nan 0.000 0.472 704 F N 1.344 121.216 119.950 -0.130 0.000 2.408 704 F HA 0.584 5.257 4.527 0.243 0.000 0.344 704 F C 0.912 176.601 175.800 -0.185 0.000 1.112 704 F CA -0.286 57.634 58.000 -0.133 0.000 1.096 704 F CB 1.220 40.113 39.000 -0.177 0.000 1.129 704 F HN 0.483 nan 8.300 nan 0.000 0.486 705 E N 2.311 122.527 120.200 0.026 0.000 2.336 705 E HA 0.287 4.783 4.350 0.243 0.000 0.267 705 E C -1.117 175.427 176.600 -0.093 0.000 0.906 705 E CA -0.893 55.447 56.400 -0.100 0.000 0.781 705 E CB 2.076 31.761 29.700 -0.025 0.000 1.261 705 E HN 0.485 nan 8.360 nan 0.000 0.436 706 Y N 0.846 121.160 120.300 0.024 0.000 2.299 706 Y HA 0.145 4.841 4.550 0.242 0.000 0.335 706 Y C 1.107 176.999 175.900 -0.014 0.000 1.287 706 Y CA -0.065 58.035 58.100 0.000 0.000 1.424 706 Y CB 0.869 39.316 38.460 -0.021 0.000 1.326 706 Y HN 0.318 nan 8.280 nan 0.000 0.567 707 Q N 0.168 120.056 119.800 0.146 0.000 2.482 707 Q HA 0.528 5.014 4.340 0.243 0.000 0.286 707 Q C -3.162 172.799 176.000 -0.065 0.000 1.007 707 Q CA -2.411 53.408 55.803 0.026 0.000 0.801 707 Q CB 1.654 30.398 28.738 0.010 0.000 1.455 707 Q HN 0.270 nan 8.270 nan 0.000 0.398 708 P HA 0.112 nan 4.420 nan 0.000 0.268 708 P C -0.941 176.143 177.300 -0.359 0.000 1.205 708 P CA -0.015 62.961 63.100 -0.208 0.000 0.771 708 P CB 0.342 31.934 31.700 -0.181 0.000 0.858 709 D N 4.088 124.166 120.400 -0.537 0.000 2.525 709 D HA -0.038 4.748 4.640 0.243 0.000 0.235 709 D C -1.259 174.414 176.300 -1.045 0.000 1.137 709 D CA -0.687 52.719 54.000 -0.989 0.000 0.868 709 D CB 0.286 40.128 40.800 -1.597 0.000 1.180 709 D HN 0.266 nan 8.370 nan 0.000 0.465 710 P HA -0.048 nan 4.420 nan 0.000 0.227 710 P C 1.282 178.087 177.300 -0.825 0.000 1.161 710 P CA 0.623 63.176 63.100 -0.912 0.000 0.788 710 P CB -0.104 30.890 31.700 -1.175 0.000 0.822 711 W N 0.070 120.904 121.300 -0.777 0.000 2.595 711 W HA 0.099 4.902 4.660 0.239 0.000 0.257 711 W C 1.268 177.784 176.519 -0.005 0.000 1.267 711 W CA 0.309 57.491 57.345 -0.271 0.000 1.300 711 W CB -2.093 27.378 29.460 0.018 0.000 1.120 711 W HN -0.187 nan 8.180 nan 0.000 0.618 712 N N 0.450 119.000 118.700 -0.250 0.000 2.409 712 N HA -0.051 4.835 4.740 0.243 0.000 0.179 712 N C 1.212 176.689 175.510 -0.055 0.000 1.032 712 N CA 1.877 54.867 53.050 -0.098 0.000 0.898 712 N CB -0.235 38.114 38.487 -0.230 0.000 0.971 712 N HN 0.276 nan 8.380 nan 0.000 0.441 713 T N -1.160 113.326 114.554 -0.114 0.000 3.111 713 T HA -0.020 4.476 4.350 0.243 0.000 0.236 713 T C 0.412 175.100 174.700 -0.020 0.000 0.984 713 T CA -0.166 61.890 62.100 -0.073 0.000 1.195 713 T CB -0.251 68.544 68.868 -0.121 0.000 0.929 713 T HN 0.216 nan 8.240 nan 0.000 0.431 714 H N 3.486 122.478 119.070 -0.130 0.000 3.167 714 H HA 0.174 4.879 4.556 0.249 0.000 0.306 714 H C -0.247 174.999 175.328 -0.137 0.000 0.965 714 H CA -0.351 55.614 56.048 -0.138 0.000 1.408 714 H CB 0.108 29.788 29.762 -0.137 0.000 1.406 714 H HN 0.064 nan 8.280 nan 0.000 0.576 715 V N 4.356 123.899 119.914 -0.618 0.000 2.368 715 V HA 0.188 4.454 4.120 0.243 0.000 0.266 715 V C 0.266 175.975 176.094 -0.641 0.000 1.045 715 V CA -1.145 60.908 62.300 -0.412 0.000 0.899 715 V CB -0.458 31.261 31.823 -0.173 0.000 1.006 715 V HN 0.649 nan 8.190 nan 0.000 0.470 716 W N 0.000 121.154 121.300 -0.243 0.000 2.388 716 W HA 0.000 4.800 4.660 0.234 0.000 0.303 716 W CA 0.000 57.311 57.345 -0.056 0.000 1.226 716 W CB 0.000 29.509 29.460 0.081 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535