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 3jt8_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 0.000 176.600 176.300 0.501 0.000 0.893 299 R CA 0.000 56.269 56.100 0.281 0.000 0.921 299 R CB 0.000 30.416 30.300 0.193 0.000 0.687 300 F N 2.949 122.961 119.950 0.104 0.000 2.438 300 F HA 0.493 4.666 4.527 -0.590 0.000 0.356 300 F C -0.077 175.781 175.800 0.096 0.000 1.099 300 F CA -0.431 57.642 58.000 0.121 0.000 1.185 300 F CB 0.890 39.924 39.000 0.057 0.000 1.115 300 F HN 0.060 nan 8.300 nan 0.000 0.526 301 L N 3.995 125.345 121.223 0.211 0.000 2.365 301 L HA 0.470 4.456 4.340 -0.590 0.000 0.273 301 L C -0.298 176.614 176.870 0.071 0.000 1.000 301 L CA -0.931 53.951 54.840 0.069 0.000 0.819 301 L CB 2.184 44.173 42.059 -0.118 0.000 1.284 301 L HN 0.467 nan 8.230 nan 0.000 0.418 302 K N 2.085 122.513 120.400 0.047 0.000 2.130 302 K HA 0.621 4.587 4.320 -0.590 0.000 0.268 302 K C -0.930 175.670 176.600 -0.000 0.000 0.983 302 K CA -0.620 55.677 56.287 0.018 0.000 0.893 302 K CB 2.113 34.615 32.500 0.003 0.000 1.066 302 K HN 0.397 nan 8.250 nan 0.000 0.450 303 V N -0.394 119.491 119.914 -0.050 0.000 2.604 303 V HA 0.533 4.299 4.120 -0.590 0.000 0.305 303 V C -0.721 175.301 176.094 -0.120 0.000 1.043 303 V CA -0.993 61.275 62.300 -0.054 0.000 0.888 303 V CB 1.518 33.315 31.823 -0.044 0.000 0.995 303 V HN 0.709 nan 8.190 nan 0.000 0.429 304 K N 3.382 123.719 120.400 -0.105 0.000 2.221 304 K HA 0.424 4.390 4.320 -0.590 0.000 0.258 304 K C -0.661 175.826 176.600 -0.188 0.000 0.944 304 K CA -0.654 55.479 56.287 -0.257 0.000 0.823 304 K CB 1.572 33.754 32.500 -0.529 0.000 1.113 304 K HN 0.895 nan 8.250 nan 0.000 0.431 305 N N 3.962 122.556 118.700 -0.177 0.000 2.419 305 N HA 0.065 4.451 4.740 -0.590 0.000 0.264 305 N C -0.311 175.148 175.510 -0.085 0.000 1.031 305 N CA -0.216 52.824 53.050 -0.017 0.000 0.951 305 N CB 0.470 38.968 38.487 0.018 0.000 1.101 305 N HN 0.666 nan 8.380 nan 0.000 0.488 306 W N 2.014 123.389 121.300 0.125 0.000 3.180 306 W HA 0.176 4.481 4.660 -0.590 0.000 0.254 306 W C 1.970 178.541 176.519 0.087 0.000 1.318 306 W CA -0.256 57.158 57.345 0.114 0.000 1.608 306 W CB 0.415 29.965 29.460 0.149 0.000 1.124 306 W HN 0.648 nan 8.180 nan 0.000 0.694 307 E N -0.317 120.004 120.200 0.202 0.000 2.201 307 E HA -0.092 3.904 4.350 -0.590 0.000 0.193 307 E C 1.798 178.405 176.600 0.012 0.000 0.957 307 E CA 1.613 58.030 56.400 0.029 0.000 0.858 307 E CB 0.235 29.867 29.700 -0.113 0.000 0.816 307 E HN 0.219 nan 8.360 nan 0.000 0.475 308 T N -2.835 111.724 114.554 0.008 0.000 3.010 308 T HA 0.120 4.116 4.350 -0.590 0.000 0.257 308 T C 0.347 175.016 174.700 -0.053 0.000 1.020 308 T CA 0.360 62.449 62.100 -0.019 0.000 0.938 308 T CB 0.359 69.218 68.868 -0.015 0.000 1.049 308 T HN -0.031 nan 8.240 nan 0.000 0.522 309 D N 0.205 120.549 120.400 -0.094 0.000 3.006 309 D HA -0.126 4.160 4.640 -0.590 0.000 0.208 309 D C -0.085 176.118 176.300 -0.162 0.000 1.116 309 D CA 0.551 54.451 54.000 -0.166 0.000 0.998 309 D CB -1.918 38.810 40.800 -0.121 0.000 1.124 309 D HN 0.456 nan 8.370 nan 0.000 0.413 310 V N 0.936 120.775 119.914 -0.125 0.000 2.529 310 V HA 0.141 3.907 4.120 -0.590 0.000 0.292 310 V C 0.887 176.884 176.094 -0.161 0.000 1.028 310 V CA 0.013 62.241 62.300 -0.119 0.000 1.074 310 V CB 1.499 33.269 31.823 -0.089 0.000 0.958 310 V HN -0.047 nan 8.190 nan 0.000 0.481 311 V N 7.270 127.091 119.914 -0.154 0.000 2.459 311 V HA 0.526 4.292 4.120 -0.590 0.000 0.295 311 V C -0.094 175.902 176.094 -0.163 0.000 1.029 311 V CA -0.517 61.683 62.300 -0.166 0.000 0.874 311 V CB 1.703 33.441 31.823 -0.141 0.000 0.985 311 V HN 0.624 nan 8.190 nan 0.000 0.438 312 L N 3.299 124.386 121.223 -0.227 0.000 2.354 312 L HA 0.655 4.641 4.340 -0.590 0.000 0.269 312 L C -0.075 176.706 176.870 -0.148 0.000 1.005 312 L CA -0.456 54.211 54.840 -0.287 0.000 0.819 312 L CB 2.497 44.106 42.059 -0.750 0.000 1.311 312 L HN 0.522 nan 8.230 nan 0.000 0.423 313 T N 0.261 114.822 114.554 0.011 0.000 2.758 313 T HA 0.194 4.190 4.350 -0.590 0.000 0.285 313 T C -0.737 174.092 174.700 0.216 0.000 0.981 313 T CA -0.411 61.743 62.100 0.091 0.000 0.965 313 T CB 1.165 70.068 68.868 0.059 0.000 0.927 313 T HN 0.422 nan 8.240 nan 0.000 0.448 314 D N 2.420 122.954 120.400 0.223 0.000 2.280 314 D HA 0.209 4.495 4.640 -0.590 0.000 0.236 314 D C 0.865 177.173 176.300 0.013 0.000 1.082 314 D CA -0.313 53.815 54.000 0.212 0.000 0.834 314 D CB 1.514 42.503 40.800 0.316 0.000 1.100 314 D HN 0.626 nan 8.370 nan 0.000 0.486 315 T N 0.987 115.423 114.554 -0.196 0.000 2.985 315 T HA -0.021 3.975 4.350 -0.590 0.000 0.254 315 T C 1.760 176.229 174.700 -0.384 0.000 1.021 315 T CA -0.255 61.596 62.100 -0.415 0.000 0.957 315 T CB 0.137 68.641 68.868 -0.608 0.000 1.047 315 T HN 0.248 nan 8.240 nan 0.000 0.511 316 L N 2.903 123.976 121.223 -0.250 0.000 2.201 316 L HA 0.002 3.988 4.340 -0.590 0.000 0.212 316 L C 2.540 179.201 176.870 -0.348 0.000 1.105 316 L CA 1.652 56.360 54.840 -0.221 0.000 0.775 316 L CB -0.830 41.169 42.059 -0.100 0.000 0.913 316 L HN 0.563 nan 8.230 nan 0.000 0.440 317 H N -1.109 117.574 119.070 -0.646 0.000 2.489 317 H HA -0.130 4.072 4.556 -0.590 0.000 0.293 317 H C 1.894 176.936 175.328 -0.477 0.000 1.066 317 H CA 1.540 56.937 56.048 -1.085 0.000 1.305 317 H CB -0.654 28.406 29.762 -1.170 0.000 1.386 317 H HN 0.436 nan 8.280 nan 0.000 0.551 318 L N 0.668 121.343 121.223 -0.914 0.000 2.201 318 L HA -0.084 3.902 4.340 -0.590 0.000 0.212 318 L C 2.353 179.062 176.870 -0.268 0.000 1.105 318 L CA 1.081 55.599 54.840 -0.538 0.000 0.775 318 L CB -0.238 41.538 42.059 -0.471 0.000 0.913 318 L HN 0.164 nan 8.230 nan 0.000 0.440 319 K N -0.331 119.927 120.400 -0.237 0.000 2.486 319 K HA 0.013 3.979 4.320 -0.590 0.000 0.194 319 K C 1.070 177.634 176.600 -0.060 0.000 1.033 319 K CA -0.041 56.175 56.287 -0.118 0.000 1.004 319 K CB 0.088 32.533 32.500 -0.091 0.000 0.798 319 K HN 0.131 nan 8.250 nan 0.000 0.495 320 S N 0.150 115.805 115.700 -0.075 0.000 2.568 320 S HA -0.024 4.092 4.470 -0.590 0.000 0.282 320 S C 0.996 175.612 174.600 0.026 0.000 1.338 320 S CA 0.184 58.399 58.200 0.025 0.000 1.045 320 S CB 1.157 64.389 63.200 0.053 0.000 0.873 320 S HN 0.226 nan 8.310 nan 0.000 0.516 321 T N 3.743 118.328 114.554 0.052 0.000 3.272 321 T HA 0.330 4.326 4.350 -0.590 0.000 0.247 321 T C 0.560 175.287 174.700 0.044 0.000 0.990 321 T CA -0.093 62.030 62.100 0.038 0.000 1.213 321 T CB -0.578 68.311 68.868 0.035 0.000 1.124 321 T HN 0.572 nan 8.240 nan 0.000 0.401 322 L N 2.051 123.303 121.223 0.050 0.000 2.474 322 L HA 0.378 4.364 4.340 -0.590 0.000 0.259 322 L C 0.341 177.244 176.870 0.056 0.000 1.232 322 L CA -0.177 54.691 54.840 0.046 0.000 0.821 322 L CB 0.156 42.239 42.059 0.038 0.000 1.108 322 L HN 0.347 nan 8.230 nan 0.000 0.495 323 E N -0.984 119.246 120.200 0.049 0.000 2.248 323 E HA 0.163 4.158 4.350 -0.590 0.000 0.272 323 E C 0.391 177.025 176.600 0.057 0.000 1.008 323 E CA -0.073 56.358 56.400 0.053 0.000 0.856 323 E CB 1.536 31.262 29.700 0.044 0.000 1.120 323 E HN 0.700 nan 8.360 nan 0.000 0.397 324 T N -1.140 113.451 114.554 0.062 0.000 3.035 324 T HA 0.190 4.186 4.350 -0.590 0.000 0.259 324 T C 1.432 176.165 174.700 0.055 0.000 1.078 324 T CA 0.486 62.624 62.100 0.063 0.000 1.132 324 T CB 0.135 69.047 68.868 0.073 0.000 0.900 324 T HN 0.768 nan 8.240 nan 0.000 0.480 325 G N 0.445 109.275 108.800 0.051 0.000 2.279 325 G HA2 -0.254 3.352 3.960 -0.590 0.000 0.223 325 G HA3 -0.254 3.352 3.960 -0.590 0.000 0.223 325 G C 0.394 175.322 174.900 0.047 0.000 1.015 325 G CA -0.192 44.937 45.100 0.048 0.000 0.621 325 G HN 0.756 nan 8.290 nan 0.000 0.506 326 C N 1.775 121.104 119.300 0.048 0.000 2.580 326 C HA 0.803 4.908 4.460 -0.590 0.000 0.371 326 C C 1.175 176.190 174.990 0.041 0.000 1.308 326 C CA 0.719 59.763 59.018 0.043 0.000 2.428 326 C CB 0.815 28.579 27.740 0.040 0.000 2.529 326 C HN 1.067 nan 8.230 nan 0.000 0.657 327 T N -1.571 113.006 114.554 0.038 0.000 2.716 327 T HA 0.385 4.381 4.350 -0.590 0.000 0.286 327 T C 0.330 175.022 174.700 -0.014 0.000 1.052 327 T CA -0.511 61.606 62.100 0.029 0.000 1.024 327 T CB 0.961 69.870 68.868 0.069 0.000 1.349 327 T HN 0.537 nan 8.240 nan 0.000 0.525 328 E N -0.270 119.880 120.200 -0.084 0.000 2.265 328 E HA -0.062 3.934 4.350 -0.590 0.000 0.196 328 E C 1.613 178.053 176.600 -0.266 0.000 0.996 328 E CA 1.188 57.466 56.400 -0.203 0.000 0.832 328 E CB -0.167 29.346 29.700 -0.312 0.000 0.756 328 E HN 0.563 nan 8.360 nan 0.000 0.491 329 H N -1.207 117.870 119.070 0.011 0.000 2.582 329 H HA 0.352 4.553 4.556 -0.590 0.000 0.269 329 H C 0.238 175.571 175.328 0.008 0.000 0.962 329 H CA 0.318 56.370 56.048 0.008 0.000 1.230 329 H CB 0.975 30.742 29.762 0.009 0.000 1.445 329 H HN 0.102 nan 8.280 nan 0.000 0.528 330 I N 0.477 121.110 120.570 0.105 0.000 2.644 330 I HA 0.166 3.982 4.170 -0.590 0.000 0.291 330 I C -1.152 174.991 176.117 0.044 0.000 1.180 330 I CA -0.673 60.668 61.300 0.068 0.000 1.040 330 I CB 2.036 40.078 38.000 0.070 0.000 1.255 330 I HN 0.004 nan 8.210 nan 0.000 0.422 331 C N 7.695 127.013 119.300 0.031 0.000 2.285 331 C HA 0.522 4.628 4.460 -0.590 0.000 0.335 331 C C 0.851 175.861 174.990 0.034 0.000 1.267 331 C CA -0.449 58.585 59.018 0.027 0.000 1.762 331 C CB 0.297 28.045 27.740 0.012 0.000 2.365 331 C HN 0.870 nan 8.230 nan 0.000 0.527 332 M N 4.771 124.396 119.600 0.042 0.000 2.560 332 M HA 0.185 4.311 4.480 -0.590 0.000 0.297 332 M C 1.907 178.245 176.300 0.063 0.000 1.201 332 M CA 0.098 55.428 55.300 0.050 0.000 0.973 332 M CB 0.127 32.757 32.600 0.049 0.000 1.401 332 M HN 1.026 nan 8.290 nan 0.000 0.497 333 G N 1.188 110.024 108.800 0.061 0.000 2.517 333 G HA2 -0.255 3.351 3.960 -0.590 0.000 0.222 333 G HA3 -0.255 3.351 3.960 -0.590 0.000 0.222 333 G C 1.401 176.372 174.900 0.118 0.000 1.109 333 G CA 1.658 46.807 45.100 0.082 0.000 0.746 333 G HN 0.587 nan 8.290 nan 0.000 0.576 334 S N -0.519 115.244 115.700 0.106 0.000 2.554 334 S HA 0.388 4.504 4.470 -0.590 0.000 0.226 334 S C 0.570 175.247 174.600 0.129 0.000 0.980 334 S CA -0.689 57.590 58.200 0.132 0.000 0.939 334 S CB 0.215 63.476 63.200 0.101 0.000 0.832 334 S HN 0.026 nan 8.310 nan 0.000 0.486 335 I N 2.778 123.413 120.570 0.108 0.000 2.496 335 I HA 0.202 4.018 4.170 -0.590 0.000 0.285 335 I C 1.744 177.934 176.117 0.121 0.000 1.080 335 I CA -0.153 61.204 61.300 0.094 0.000 1.404 335 I CB 0.016 38.056 38.000 0.066 0.000 1.403 335 I HN 0.264 nan 8.210 nan 0.000 0.539 336 M N 5.758 125.429 119.600 0.118 0.000 2.086 336 M HA -0.075 4.051 4.480 -0.590 0.000 0.261 336 M C 0.409 176.726 176.300 0.028 0.000 1.067 336 M CA 1.814 57.191 55.300 0.129 0.000 1.116 336 M CB -0.165 32.494 32.600 0.098 0.000 1.348 336 M HN 0.407 nan 8.290 nan 0.000 0.407 337 L N 1.162 122.380 121.223 -0.009 0.000 2.462 337 L HA 0.389 4.375 4.340 -0.590 0.000 0.255 337 L C -2.224 174.660 176.870 0.023 0.000 1.076 337 L CA -1.417 53.406 54.840 -0.027 0.000 0.920 337 L CB 0.128 42.117 42.059 -0.115 0.000 1.214 337 L HN 0.050 nan 8.230 nan 0.000 0.472 351 K N 0.338 120.765 120.400 0.045 0.000 2.097 351 K HA -0.085 3.881 4.320 -0.590 0.000 0.205 351 K C 1.131 177.774 176.600 0.072 0.000 1.050 351 K CA 1.877 58.197 56.287 0.054 0.000 0.938 351 K CB -0.259 32.259 32.500 0.030 0.000 0.718 351 K HN 0.473 nan 8.250 nan 0.000 0.442 352 D N 1.114 121.549 120.400 0.058 0.000 2.144 352 D HA -0.148 4.138 4.640 -0.590 0.000 0.199 352 D C 1.900 178.248 176.300 0.080 0.000 0.984 352 D CA 1.187 55.226 54.000 0.065 0.000 0.834 352 D CB -0.084 40.743 40.800 0.045 0.000 0.955 352 D HN 0.298 nan 8.370 nan 0.000 0.465 353 Q N -0.530 119.311 119.800 0.069 0.000 2.187 353 Q HA 0.015 4.001 4.340 -0.590 0.000 0.199 353 Q C 1.922 177.970 176.000 0.079 0.000 0.957 353 Q CA 0.357 56.198 55.803 0.063 0.000 0.857 353 Q CB 0.035 28.801 28.738 0.047 0.000 0.929 353 Q HN 0.212 nan 8.270 nan 0.000 0.453 354 L N -0.035 121.252 121.223 0.107 0.000 2.095 354 L HA -0.054 3.932 4.340 -0.590 0.000 0.204 354 L C 1.990 178.958 176.870 0.163 0.000 1.080 354 L CA 1.358 56.281 54.840 0.138 0.000 0.759 354 L CB -0.458 41.700 42.059 0.165 0.000 0.914 354 L HN 0.089 nan 8.230 nan 0.000 0.439 355 F N 1.200 121.158 119.950 0.014 0.000 2.134 355 F HA -0.054 4.119 4.527 -0.591 0.000 0.299 355 F C -0.601 175.196 175.800 -0.005 0.000 1.097 355 F CA 1.013 58.999 58.000 -0.022 0.000 1.264 355 F CB -1.660 37.319 39.000 -0.036 0.000 1.001 355 F HN 0.154 nan 8.300 nan 0.000 0.479 356 P HA -0.173 nan 4.420 nan 0.000 0.215 356 P C 2.133 179.344 177.300 -0.148 0.000 1.153 356 P CA 1.709 64.694 63.100 -0.191 0.000 0.853 356 P CB -0.129 31.544 31.700 -0.045 0.000 0.788 357 L N -1.001 120.194 121.223 -0.047 0.000 2.017 357 L HA -0.196 3.790 4.340 -0.590 0.000 0.208 357 L C 2.530 179.427 176.870 0.045 0.000 1.073 357 L CA 1.748 56.599 54.840 0.019 0.000 0.745 357 L CB -1.339 40.752 42.059 0.054 0.000 0.894 357 L HN -0.048 nan 8.230 nan 0.000 0.432 358 A N 0.171 122.989 122.820 -0.003 0.000 1.877 358 A HA -0.276 3.690 4.320 -0.590 0.000 0.216 358 A C 2.397 179.948 177.584 -0.056 0.000 1.186 358 A CA 2.144 54.177 52.037 -0.007 0.000 0.620 358 A CB -0.526 18.316 19.000 -0.263 0.000 0.822 358 A HN 0.336 nan 8.150 nan 0.000 0.443 359 K N -0.348 119.850 120.400 -0.336 0.000 2.009 359 K HA -0.237 3.729 4.320 -0.590 0.000 0.210 359 K C 2.153 178.705 176.600 -0.080 0.000 1.049 359 K CA 1.794 57.890 56.287 -0.318 0.000 0.929 359 K CB -0.247 31.896 32.500 -0.595 0.000 0.714 359 K HN 0.598 nan 8.250 nan 0.000 0.440 360 E N -0.304 119.871 120.200 -0.042 0.000 2.070 360 E HA -0.249 3.746 4.350 -0.590 0.000 0.197 360 E C 1.922 178.595 176.600 0.122 0.000 1.004 360 E CA 1.663 58.090 56.400 0.046 0.000 0.805 360 E CB -0.225 29.505 29.700 0.050 0.000 0.744 360 E HN 0.387 nan 8.360 nan 0.000 0.451 361 F N 1.143 121.112 119.950 0.031 0.000 2.113 361 F HA -0.130 4.044 4.527 -0.589 0.000 0.297 361 F C 2.083 177.940 175.800 0.095 0.000 1.103 361 F CA 1.309 59.356 58.000 0.079 0.000 1.248 361 F CB -0.331 38.730 39.000 0.102 0.000 0.999 361 F HN -0.023 nan 8.300 nan 0.000 0.475 362 L N -0.024 121.191 121.223 -0.013 0.000 2.083 362 L HA -0.205 3.781 4.340 -0.590 0.000 0.209 362 L C 2.120 178.993 176.870 0.006 0.000 1.083 362 L CA 1.275 56.105 54.840 -0.016 0.000 0.752 362 L CB -0.891 41.264 42.059 0.160 0.000 0.899 362 L HN 0.086 nan 8.230 nan 0.000 0.433 363 D N 0.079 120.505 120.400 0.044 0.000 2.104 363 D HA -0.240 4.046 4.640 -0.590 0.000 0.194 363 D C 2.278 178.613 176.300 0.059 0.000 0.994 363 D CA 1.621 55.684 54.000 0.105 0.000 0.830 363 D CB -0.192 40.755 40.800 0.245 0.000 0.959 363 D HN 0.548 nan 8.370 nan 0.000 0.452 364 Q N -0.679 119.092 119.800 -0.048 0.000 2.123 364 Q HA -0.189 3.797 4.340 -0.590 0.000 0.199 364 Q C 2.205 178.008 176.000 -0.329 0.000 0.966 364 Q CA 0.863 56.603 55.803 -0.104 0.000 0.845 364 Q CB -0.693 28.026 28.738 -0.031 0.000 0.907 364 Q HN 0.379 nan 8.270 nan 0.000 0.439 365 Y N 0.781 120.630 120.300 -0.751 0.000 2.145 365 Y HA -0.267 3.929 4.550 -0.589 0.000 0.286 365 Y C 1.578 177.024 175.900 -0.757 0.000 1.145 365 Y CA 1.662 59.067 58.100 -1.159 0.000 1.148 365 Y CB -0.464 37.228 38.460 -1.280 0.000 0.981 365 Y HN 0.080 nan 8.280 nan 0.000 0.507 366 Y N -0.778 119.130 120.300 -0.653 0.000 2.293 366 Y HA -0.184 4.012 4.550 -0.590 0.000 0.291 366 Y C 3.063 178.716 175.900 -0.412 0.000 1.137 366 Y CA 1.698 59.405 58.100 -0.655 0.000 1.202 366 Y CB -0.714 37.213 38.460 -0.889 0.000 0.990 366 Y HN 0.206 nan 8.280 nan 0.000 0.537 367 S N -0.538 115.104 115.700 -0.096 0.000 2.368 367 S HA -0.211 3.905 4.470 -0.590 0.000 0.225 367 S C 2.369 176.881 174.600 -0.146 0.000 1.030 367 S CA 1.586 59.779 58.200 -0.013 0.000 0.999 367 S CB -0.635 62.560 63.200 -0.008 0.000 0.844 367 S HN 0.608 nan 8.310 nan 0.000 0.459 368 S N 1.819 117.363 115.700 -0.260 0.000 2.419 368 S HA -0.054 4.062 4.470 -0.590 0.000 0.233 368 S C 1.640 176.094 174.600 -0.243 0.000 1.016 368 S CA 1.063 59.142 58.200 -0.201 0.000 0.974 368 S CB -0.932 62.176 63.200 -0.154 0.000 0.786 368 S HN 0.801 nan 8.310 nan 0.000 0.492 369 I N -2.253 118.064 120.570 -0.422 0.000 3.855 369 I HA 0.409 4.225 4.170 -0.590 0.000 0.327 369 I C -0.001 175.996 176.117 -0.199 0.000 1.359 369 I CA -0.572 60.519 61.300 -0.347 0.000 1.142 369 I CB -0.583 37.089 38.000 -0.546 0.000 1.041 369 I HN 0.000 nan 8.210 nan 0.000 0.403 370 K N 1.640 121.956 120.400 -0.140 0.000 3.077 370 K HA -0.203 3.763 4.320 -0.590 0.000 0.264 370 K C 0.380 176.971 176.600 -0.016 0.000 1.008 370 K CA 0.629 56.882 56.287 -0.057 0.000 0.740 370 K CB -1.341 31.133 32.500 -0.043 0.000 1.273 370 K HN 0.566 nan 8.250 nan 0.000 0.477 371 R N 0.166 120.665 120.500 -0.002 0.000 2.642 371 R HA 0.187 4.173 4.340 -0.590 0.000 0.435 371 R C -0.382 175.998 176.300 0.134 0.000 1.046 371 R CA -0.466 55.680 56.100 0.076 0.000 1.103 371 R CB 0.359 30.720 30.300 0.102 0.000 1.425 371 R HN 0.181 nan 8.270 nan 0.000 0.586 372 F N 0.501 120.443 119.950 -0.013 0.000 2.578 372 F HA 0.212 4.385 4.527 -0.590 0.000 0.376 372 F C 1.488 177.380 175.800 0.154 0.000 1.085 372 F CA 1.704 59.718 58.000 0.023 0.000 1.260 372 F CB 0.862 39.851 39.000 -0.020 0.000 1.095 372 F HN 0.418 nan 8.300 nan 0.000 0.573 373 G N 3.370 112.150 108.800 -0.034 0.000 2.166 373 G HA2 -0.305 3.301 3.960 -0.590 0.000 0.260 373 G HA3 -0.305 3.301 3.960 -0.590 0.000 0.260 373 G C 0.232 175.103 174.900 -0.047 0.000 0.986 373 G CA 0.433 45.470 45.100 -0.105 0.000 0.683 373 G HN 1.109 nan 8.290 nan 0.000 0.527 374 S N -1.141 114.562 115.700 0.004 0.000 2.624 374 S HA 0.550 4.666 4.470 -0.590 0.000 0.263 374 S C 1.387 175.949 174.600 -0.064 0.000 1.287 374 S CA 0.420 58.617 58.200 -0.005 0.000 0.990 374 S CB 1.764 64.991 63.200 0.045 0.000 0.950 374 S HN 0.436 nan 8.310 nan 0.000 0.561 375 K N 0.656 121.029 120.400 -0.044 0.000 2.032 375 K HA -0.130 3.836 4.320 -0.590 0.000 0.209 375 K C 2.286 178.842 176.600 -0.074 0.000 1.048 375 K CA 1.444 57.693 56.287 -0.062 0.000 0.927 375 K CB -0.972 31.508 32.500 -0.034 0.000 0.712 375 K HN 0.759 nan 8.250 nan 0.000 0.441 376 A N 0.506 123.312 122.820 -0.024 0.000 1.940 376 A HA -0.257 3.709 4.320 -0.590 0.000 0.219 376 A C 2.060 179.531 177.584 -0.188 0.000 1.176 376 A CA 1.923 53.964 52.037 0.007 0.000 0.631 376 A CB -0.997 18.093 19.000 0.150 0.000 0.814 376 A HN 0.652 nan 8.150 nan 0.000 0.446 377 H N -1.236 117.493 119.070 -0.568 0.000 2.270 377 H HA -0.141 4.061 4.556 -0.590 0.000 0.299 377 H C 2.040 176.985 175.328 -0.639 0.000 1.077 377 H CA 1.641 56.998 56.048 -1.152 0.000 1.294 377 H CB -0.095 29.147 29.762 -0.867 0.000 1.371 377 H HN 0.334 nan 8.280 nan 0.000 0.491 378 M N 0.905 120.223 119.600 -0.470 0.000 2.149 378 M HA -0.148 3.977 4.480 -0.590 0.000 0.261 378 M C 1.600 177.761 176.300 -0.231 0.000 1.064 378 M CA 1.114 56.175 55.300 -0.399 0.000 1.102 378 M CB -0.778 31.646 32.600 -0.293 0.000 1.369 378 M HN 0.347 nan 8.290 nan 0.000 0.408 379 D N -0.186 120.112 120.400 -0.170 0.000 2.117 379 D HA -0.137 4.149 4.640 -0.590 0.000 0.198 379 D C 2.095 178.356 176.300 -0.065 0.000 0.982 379 D CA 1.113 55.057 54.000 -0.093 0.000 0.828 379 D CB -0.235 40.534 40.800 -0.053 0.000 0.967 379 D HN 0.303 nan 8.370 nan 0.000 0.464 380 R N 0.282 120.737 120.500 -0.074 0.000 2.092 380 R HA -0.055 3.930 4.340 -0.590 0.000 0.231 380 R C 2.050 178.349 176.300 -0.001 0.000 1.119 380 R CA 0.760 56.861 56.100 0.003 0.000 0.970 380 R CB -0.661 29.693 30.300 0.091 0.000 0.864 380 R HN 0.046 nan 8.270 nan 0.000 0.440 381 L N 1.087 122.276 121.223 -0.056 0.000 2.042 381 L HA -0.117 3.869 4.340 -0.590 0.000 0.210 381 L C 2.249 179.147 176.870 0.048 0.000 1.076 381 L CA 2.120 56.964 54.840 0.006 0.000 0.749 381 L CB -0.684 41.323 42.059 -0.086 0.000 0.893 381 L HN 0.322 nan 8.230 nan 0.000 0.432 382 E N -0.269 119.914 120.200 -0.028 0.000 2.051 382 E HA -0.274 3.721 4.350 -0.590 0.000 0.192 382 E C 2.166 178.736 176.600 -0.051 0.000 0.991 382 E CA 1.672 58.042 56.400 -0.051 0.000 0.799 382 E CB -0.205 29.456 29.700 -0.065 0.000 0.748 382 E HN 0.541 nan 8.360 nan 0.000 0.449 383 E N -0.599 119.586 120.200 -0.024 0.000 2.085 383 E HA -0.176 3.820 4.350 -0.590 0.000 0.194 383 E C 1.966 178.563 176.600 -0.005 0.000 0.994 383 E CA 1.518 57.914 56.400 -0.007 0.000 0.801 383 E CB 0.029 29.741 29.700 0.021 0.000 0.743 383 E HN 0.210 nan 8.360 nan 0.000 0.453 384 V N 1.151 121.062 119.914 -0.005 0.000 2.379 384 V HA -0.205 3.561 4.120 -0.590 0.000 0.245 384 V C 2.215 178.262 176.094 -0.079 0.000 1.044 384 V CA 1.896 64.162 62.300 -0.056 0.000 1.036 384 V CB -0.717 31.000 31.823 -0.178 0.000 0.664 384 V HN 0.348 nan 8.190 nan 0.000 0.453 385 N N 0.338 118.976 118.700 -0.104 0.000 2.104 385 N HA -0.195 4.191 4.740 -0.590 0.000 0.190 385 N C 1.804 177.153 175.510 -0.269 0.000 1.024 385 N CA 1.568 54.364 53.050 -0.423 0.000 0.853 385 N CB -0.142 37.893 38.487 -0.754 0.000 1.008 385 N HN 0.407 nan 8.380 nan 0.000 0.424 386 K N 0.103 120.408 120.400 -0.158 0.000 2.057 386 K HA -0.177 3.788 4.320 -0.590 0.000 0.207 386 K C 1.928 178.494 176.600 -0.058 0.000 1.049 386 K CA 1.363 57.590 56.287 -0.101 0.000 0.931 386 K CB -0.154 32.307 32.500 -0.064 0.000 0.714 386 K HN 0.373 nan 8.250 nan 0.000 0.440 387 E N 0.924 121.110 120.200 -0.022 0.000 2.106 387 E HA -0.156 3.840 4.350 -0.590 0.000 0.192 387 E C 1.949 178.573 176.600 0.039 0.000 0.984 387 E CA 0.776 57.193 56.400 0.029 0.000 0.806 387 E CB 0.051 29.803 29.700 0.086 0.000 0.750 387 E HN 0.220 nan 8.360 nan 0.000 0.458 388 I N 1.236 121.820 120.570 0.023 0.000 2.113 388 I HA -0.254 3.562 4.170 -0.590 0.000 0.238 388 I C 2.441 178.554 176.117 -0.007 0.000 1.070 388 I CA 1.026 62.349 61.300 0.038 0.000 1.332 388 I CB -0.299 37.722 38.000 0.034 0.000 1.044 388 I HN 0.092 nan 8.210 nan 0.000 0.402 389 E N 0.288 120.449 120.200 -0.065 0.000 2.147 389 E HA -0.279 3.717 4.350 -0.590 0.000 0.199 389 E C 2.268 178.848 176.600 -0.033 0.000 1.005 389 E CA 1.963 58.324 56.400 -0.065 0.000 0.810 389 E CB -0.337 29.302 29.700 -0.102 0.000 0.736 389 E HN 0.427 nan 8.360 nan 0.000 0.460 390 S N -0.326 115.361 115.700 -0.022 0.000 2.387 390 S HA -0.065 4.050 4.470 -0.590 0.000 0.221 390 S C 2.029 176.631 174.600 0.004 0.000 1.041 390 S CA 1.644 59.839 58.200 -0.009 0.000 0.959 390 S CB -0.017 63.178 63.200 -0.008 0.000 0.843 390 S HN 0.393 nan 8.310 nan 0.000 0.488 391 T N -1.303 113.261 114.554 0.017 0.000 3.040 391 T HA 0.232 4.228 4.350 -0.590 0.000 0.250 391 T C 1.108 175.824 174.700 0.026 0.000 1.058 391 T CA 1.136 63.249 62.100 0.022 0.000 0.988 391 T CB -0.083 68.804 68.868 0.032 0.000 0.993 391 T HN 1.155 nan 8.240 nan 0.000 0.519 392 S N -1.030 114.689 115.700 0.032 0.000 2.929 392 S HA -0.203 3.913 4.470 -0.590 0.000 0.271 392 S C 0.263 174.900 174.600 0.062 0.000 1.295 392 S CA 1.412 59.635 58.200 0.039 0.000 1.277 392 S CB -2.698 60.516 63.200 0.024 0.000 1.557 392 S HN 1.099 nan 8.310 nan 0.000 0.666 393 T N -0.203 114.400 114.554 0.082 0.000 2.645 393 T HA 0.700 4.696 4.350 -0.590 0.000 0.300 393 T C -1.565 173.263 174.700 0.213 0.000 1.210 393 T CA -0.073 62.095 62.100 0.113 0.000 1.034 393 T CB 1.393 70.264 68.868 0.004 0.000 1.537 393 T HN 1.387 nan 8.240 nan 0.000 0.492 394 Y N -0.558 119.747 120.300 0.009 0.000 2.670 394 Y HA 0.821 5.019 4.550 -0.588 0.000 0.334 394 Y C -1.441 174.473 175.900 0.023 0.000 1.185 394 Y CA -1.227 56.888 58.100 0.026 0.000 1.053 394 Y CB 1.108 39.601 38.460 0.055 0.000 1.298 394 Y HN 0.361 nan 8.280 nan 0.000 0.459 395 Q N 2.295 122.126 119.800 0.051 0.000 2.316 395 Q HA 0.468 4.454 4.340 -0.590 0.000 0.264 395 Q C -1.009 175.032 176.000 0.068 0.000 0.987 395 Q CA -0.779 55.006 55.803 -0.029 0.000 0.852 395 Q CB 2.836 31.592 28.738 0.031 0.000 1.287 395 Q HN 0.800 nan 8.270 nan 0.000 0.448 396 L N 2.286 123.508 121.223 -0.000 0.000 2.397 396 L HA 0.208 4.194 4.340 -0.590 0.000 0.271 396 L C 0.776 177.681 176.870 0.058 0.000 1.148 396 L CA -0.451 54.436 54.840 0.079 0.000 0.825 396 L CB 0.318 42.398 42.059 0.036 0.000 1.117 396 L HN 0.189 nan 8.230 nan 0.000 0.456 397 K N 1.784 122.218 120.400 0.057 0.000 2.319 397 K HA 0.007 3.973 4.320 -0.590 0.000 0.265 397 K C 0.507 177.098 176.600 -0.015 0.000 1.000 397 K CA -0.249 56.048 56.287 0.017 0.000 0.943 397 K CB 0.618 33.118 32.500 0.001 0.000 0.950 397 K HN 0.466 nan 8.250 nan 0.000 0.485 398 D N 0.969 121.361 120.400 -0.013 0.000 2.149 398 D HA -0.183 4.103 4.640 -0.590 0.000 0.194 398 D C 1.714 178.001 176.300 -0.022 0.000 1.001 398 D CA 2.265 56.251 54.000 -0.023 0.000 0.849 398 D CB -0.265 40.527 40.800 -0.013 0.000 0.939 398 D HN 0.752 nan 8.370 nan 0.000 0.449 399 T N -1.111 113.429 114.554 -0.022 0.000 2.746 399 T HA -0.147 3.849 4.350 -0.590 0.000 0.267 399 T C 1.800 176.456 174.700 -0.073 0.000 1.039 399 T CA 1.245 63.342 62.100 -0.005 0.000 1.142 399 T CB -0.393 68.493 68.868 0.031 0.000 0.866 399 T HN 0.239 nan 8.240 nan 0.000 0.444 400 E N 0.821 120.883 120.200 -0.230 0.000 2.106 400 E HA 0.036 4.032 4.350 -0.590 0.000 0.192 400 E C 2.100 178.781 176.600 0.134 0.000 0.984 400 E CA 0.812 57.098 56.400 -0.189 0.000 0.806 400 E CB -0.282 29.359 29.700 -0.100 0.000 0.750 400 E HN 0.330 nan 8.360 nan 0.000 0.458 401 L N 1.045 122.280 121.223 0.019 0.000 2.017 401 L HA -0.157 3.829 4.340 -0.590 0.000 0.208 401 L C 2.085 178.947 176.870 -0.014 0.000 1.073 401 L CA 1.516 56.323 54.840 -0.055 0.000 0.745 401 L CB -0.168 41.810 42.059 -0.136 0.000 0.894 401 L HN 0.094 nan 8.230 nan 0.000 0.432 402 I N -1.654 118.931 120.570 0.026 0.000 2.163 402 I HA -0.356 3.460 4.170 -0.590 0.000 0.243 402 I C 2.389 178.612 176.117 0.176 0.000 1.085 402 I CA 1.817 63.152 61.300 0.057 0.000 1.347 402 I CB -0.536 37.494 38.000 0.050 0.000 1.044 402 I HN 0.354 nan 8.210 nan 0.000 0.408 403 Y N 1.668 122.058 120.300 0.150 0.000 2.128 403 Y HA -0.230 3.966 4.550 -0.590 0.000 0.284 403 Y C 2.409 178.501 175.900 0.320 0.000 1.154 403 Y CA 1.799 60.063 58.100 0.274 0.000 1.149 403 Y CB -0.763 37.854 38.460 0.262 0.000 0.976 403 Y HN 0.093 nan 8.280 nan 0.000 0.505 404 G N -0.303 108.730 108.800 0.388 0.000 2.418 404 G HA2 -0.246 3.360 3.960 -0.590 0.000 0.217 404 G HA3 -0.246 3.360 3.960 -0.590 0.000 0.217 404 G C 1.792 176.689 174.900 -0.005 0.000 1.158 404 G CA 0.932 46.170 45.100 0.231 0.000 0.771 404 G HN 0.617 nan 8.290 nan 0.000 0.545 405 A N 0.735 123.536 122.820 -0.031 0.000 1.902 405 A HA 0.024 3.990 4.320 -0.590 0.000 0.217 405 A C 2.299 179.924 177.584 0.068 0.000 1.181 405 A CA 1.907 53.907 52.037 -0.062 0.000 0.623 405 A CB -0.328 18.639 19.000 -0.055 0.000 0.818 405 A HN 0.363 nan 8.150 nan 0.000 0.443 406 K N -1.456 119.031 120.400 0.144 0.000 2.097 406 K HA -0.141 3.825 4.320 -0.590 0.000 0.205 406 K C 1.915 178.592 176.600 0.128 0.000 1.050 406 K CA 1.627 58.076 56.287 0.271 0.000 0.938 406 K CB -0.257 32.439 32.500 0.327 0.000 0.718 406 K HN 0.642 nan 8.250 nan 0.000 0.442 407 H N -0.131 118.854 119.070 -0.141 0.000 2.436 407 H HA 0.061 4.262 4.556 -0.591 0.000 0.294 407 H C 1.866 177.061 175.328 -0.221 0.000 1.048 407 H CA 1.088 56.944 56.048 -0.321 0.000 1.353 407 H CB -0.020 29.445 29.762 -0.495 0.000 1.414 407 H HN 0.231 nan 8.280 nan 0.000 0.536 408 A N 0.466 123.209 122.820 -0.127 0.000 1.908 408 A HA -0.222 3.744 4.320 -0.590 0.000 0.218 408 A C 2.046 179.630 177.584 0.001 0.000 1.181 408 A CA 1.611 53.456 52.037 -0.319 0.000 0.627 408 A CB -0.976 17.441 19.000 -0.971 0.000 0.818 408 A HN 0.618 nan 8.150 nan 0.000 0.445 409 W N 0.730 122.032 121.300 0.003 0.000 2.379 409 W HA -0.082 4.226 4.660 -0.586 0.000 0.307 409 W C 2.337 178.820 176.519 -0.060 0.000 1.200 409 W CA 1.371 58.764 57.345 0.080 0.000 1.297 409 W CB -0.689 28.812 29.460 0.070 0.000 1.140 409 W HN 0.348 nan 8.180 nan 0.000 0.507 410 R N 0.249 120.636 120.500 -0.188 0.000 2.117 410 R HA -0.205 3.781 4.340 -0.590 0.000 0.243 410 R C 1.513 177.628 176.300 -0.308 0.000 1.143 410 R CA 1.870 57.626 56.100 -0.573 0.000 0.968 410 R CB -0.506 29.044 30.300 -1.251 0.000 0.863 410 R HN 0.110 nan 8.270 nan 0.000 0.444 411 N N 0.077 118.667 118.700 -0.183 0.000 2.398 411 N HA 0.021 4.406 4.740 -0.590 0.000 0.188 411 N C -0.396 175.080 175.510 -0.057 0.000 1.122 411 N CA 0.569 53.546 53.050 -0.122 0.000 0.866 411 N CB 0.481 38.908 38.487 -0.099 0.000 0.970 411 N HN 0.146 nan 8.380 nan 0.000 0.462 412 A N 1.077 123.917 122.820 0.034 0.000 2.545 412 A HA 0.157 4.123 4.320 -0.590 0.000 0.297 412 A C 1.428 179.022 177.584 0.017 0.000 1.340 412 A CA -0.158 51.917 52.037 0.063 0.000 1.016 412 A CB -0.245 18.864 19.000 0.181 0.000 1.122 412 A HN 0.281 nan 8.150 nan 0.000 0.537 413 S N 2.683 118.351 115.700 -0.053 0.000 2.447 413 S HA -0.137 3.979 4.470 -0.590 0.000 0.233 413 S C 1.450 176.030 174.600 -0.033 0.000 1.006 413 S CA 0.985 59.153 58.200 -0.053 0.000 0.957 413 S CB -0.186 62.947 63.200 -0.111 0.000 0.773 413 S HN 0.755 nan 8.310 nan 0.000 0.507 414 R N -0.301 120.149 120.500 -0.083 0.000 2.317 414 R HA 0.263 4.249 4.340 -0.590 0.000 0.208 414 R C 0.116 176.449 176.300 0.055 0.000 0.914 414 R CA 0.019 56.084 56.100 -0.059 0.000 1.060 414 R CB -0.118 29.935 30.300 -0.411 0.000 1.015 414 R HN 0.438 nan 8.270 nan 0.000 0.498 415 C N 0.386 119.710 119.300 0.040 0.000 2.273 415 C HA 0.245 4.350 4.460 -0.590 0.000 0.328 415 C C 1.901 176.886 174.990 -0.009 0.000 1.275 415 C CA -0.709 58.359 59.018 0.084 0.000 1.704 415 C CB 0.711 28.573 27.740 0.202 0.000 2.326 415 C HN 0.262 nan 8.230 nan 0.000 0.517 416 V N 5.803 125.661 119.914 -0.094 0.000 3.041 416 V HA 0.159 3.925 4.120 -0.590 0.000 0.260 416 V C 1.875 178.015 176.094 0.076 0.000 1.105 416 V CA 2.269 64.414 62.300 -0.258 0.000 1.125 416 V CB -0.165 31.519 31.823 -0.232 0.000 0.730 416 V HN 1.083 nan 8.190 nan 0.000 0.479 417 G N -0.801 108.079 108.800 0.133 0.000 3.383 417 G HA2 0.031 3.637 3.960 -0.590 0.000 0.251 417 G HA3 0.031 3.637 3.960 -0.590 0.000 0.251 417 G C 1.261 176.228 174.900 0.112 0.000 1.203 417 G CA -0.332 44.855 45.100 0.146 0.000 0.852 417 G HN 0.426 nan 8.290 nan 0.000 0.531 418 R N -0.253 120.264 120.500 0.028 0.000 2.307 418 R HA 0.184 4.170 4.340 -0.590 0.000 0.199 418 R C 2.025 177.833 176.300 -0.821 0.000 1.000 418 R CA -0.046 55.805 56.100 -0.416 0.000 1.023 418 R CB -0.122 30.054 30.300 -0.207 0.000 0.908 418 R HN 0.448 nan 8.270 nan 0.000 0.473 419 I N 1.015 121.202 120.570 -0.638 0.000 2.530 419 I HA -0.280 3.535 4.170 -0.590 0.000 0.257 419 I C 1.327 177.217 176.117 -0.378 0.000 1.179 419 I CA 1.362 62.347 61.300 -0.524 0.000 1.440 419 I CB 0.186 38.123 38.000 -0.106 0.000 1.087 419 I HN 0.196 nan 8.210 nan 0.000 0.440 420 Q N 0.362 119.907 119.800 -0.425 0.000 2.360 420 Q HA -0.088 3.898 4.340 -0.590 0.000 0.202 420 Q C 1.615 177.108 176.000 -0.844 0.000 0.915 420 Q CA 0.416 55.983 55.803 -0.393 0.000 0.943 420 Q CB -0.166 28.532 28.738 -0.066 0.000 1.064 420 Q HN 0.800 nan 8.270 nan 0.000 0.511 421 W N 1.046 121.602 121.300 -1.239 0.000 2.331 421 W HA -0.195 4.111 4.660 -0.591 0.000 0.291 421 W C 1.284 177.425 176.519 -0.630 0.000 1.214 421 W CA 1.506 57.924 57.345 -1.545 0.000 1.228 421 W CB -1.145 27.621 29.460 -1.157 0.000 1.135 421 W HN 0.164 nan 8.180 nan 0.000 0.537 422 S N 0.754 115.561 115.700 -1.489 0.000 2.562 422 S HA 0.043 4.159 4.470 -0.590 0.000 0.221 422 S C 0.677 174.983 174.600 -0.490 0.000 0.975 422 S CA 0.107 57.560 58.200 -1.245 0.000 0.918 422 S CB -0.425 61.841 63.200 -1.556 0.000 0.772 422 S HN 0.265 nan 8.310 nan 0.000 0.531 423 K N 1.430 121.650 120.400 -0.300 0.000 2.356 423 K HA 0.502 4.468 4.320 -0.590 0.000 0.243 423 K C -1.397 175.281 176.600 0.129 0.000 1.072 423 K CA -0.399 55.849 56.287 -0.066 0.000 1.014 423 K CB 0.923 33.412 32.500 -0.019 0.000 1.523 423 K HN 0.221 nan 8.250 nan 0.000 0.455 424 L N 1.743 123.032 121.223 0.109 0.000 2.410 424 L HA 0.309 4.295 4.340 -0.590 0.000 0.270 424 L C -1.211 175.645 176.870 -0.023 0.000 0.983 424 L CA -0.554 54.375 54.840 0.149 0.000 0.822 424 L CB 1.981 44.204 42.059 0.273 0.000 1.285 424 L HN 0.319 nan 8.230 nan 0.000 0.409 425 Q N 3.344 123.072 119.800 -0.119 0.000 2.296 425 Q HA 0.545 4.531 4.340 -0.590 0.000 0.257 425 Q C -1.643 174.014 176.000 -0.572 0.000 0.942 425 Q CA -0.230 55.348 55.803 -0.374 0.000 0.939 425 Q CB 1.328 29.785 28.738 -0.468 0.000 1.198 425 Q HN 0.537 nan 8.270 nan 0.000 0.429 426 V N 5.933 125.536 119.914 -0.520 0.000 2.370 426 V HA 0.424 4.190 4.120 -0.590 0.000 0.279 426 V C -0.685 175.073 176.094 -0.561 0.000 1.029 426 V CA -0.519 61.529 62.300 -0.420 0.000 0.870 426 V CB 0.483 32.175 31.823 -0.217 0.000 0.984 426 V HN 0.644 nan 8.190 nan 0.000 0.451 427 F N 2.686 122.514 119.950 -0.205 0.000 2.388 427 F HA 0.380 4.557 4.527 -0.583 0.000 0.358 427 F C 0.403 176.038 175.800 -0.275 0.000 1.122 427 F CA -1.189 56.684 58.000 -0.212 0.000 1.056 427 F CB 1.128 40.014 39.000 -0.190 0.000 1.155 427 F HN 0.431 nan 8.300 nan 0.000 0.461 428 D N 3.194 123.560 120.400 -0.057 0.000 2.365 428 D HA 0.383 4.668 4.640 -0.590 0.000 0.237 428 D C 0.141 176.262 176.300 -0.298 0.000 1.190 428 D CA 0.062 53.953 54.000 -0.182 0.000 0.867 428 D CB 1.147 41.884 40.800 -0.105 0.000 1.050 428 D HN 0.604 nan 8.370 nan 0.000 0.491 429 A N 4.588 127.049 122.820 -0.598 0.000 2.630 429 A HA 0.160 4.126 4.320 -0.590 0.000 0.290 429 A C 1.570 178.852 177.584 -0.504 0.000 1.267 429 A CA -0.399 51.038 52.037 -1.001 0.000 0.950 429 A CB -0.010 17.866 19.000 -1.874 0.000 1.144 429 A HN 0.550 nan 8.150 nan 0.000 0.527 430 R N 0.525 120.859 120.500 -0.276 0.000 2.280 430 R HA -0.083 3.903 4.340 -0.590 0.000 0.207 430 R C 0.744 176.998 176.300 -0.076 0.000 1.043 430 R CA 1.184 57.196 56.100 -0.148 0.000 1.006 430 R CB 0.005 30.266 30.300 -0.065 0.000 0.885 430 R HN 0.662 nan 8.270 nan 0.000 0.467 431 D N -0.552 119.831 120.400 -0.028 0.000 2.340 431 D HA -0.065 4.221 4.640 -0.590 0.000 0.220 431 D C 0.339 176.717 176.300 0.130 0.000 1.039 431 D CA -0.213 53.825 54.000 0.062 0.000 0.866 431 D CB -0.444 40.413 40.800 0.096 0.000 0.913 431 D HN -0.009 nan 8.370 nan 0.000 0.523 432 C N 1.306 120.680 119.300 0.123 0.000 2.662 432 C HA 0.418 4.524 4.460 -0.590 0.000 0.420 432 C C 1.856 177.020 174.990 0.290 0.000 1.314 432 C CA 0.800 59.976 59.018 0.264 0.000 1.963 432 C CB -0.062 27.884 27.740 0.343 0.000 2.686 432 C HN 0.577 nan 8.230 nan 0.000 0.609 433 T N 0.310 115.076 114.554 0.354 0.000 2.969 433 T HA 0.260 4.256 4.350 -0.590 0.000 0.258 433 T C 0.329 175.218 174.700 0.315 0.000 0.962 433 T CA 0.588 62.917 62.100 0.381 0.000 0.903 433 T CB -0.090 68.920 68.868 0.236 0.000 1.177 433 T HN 0.849 nan 8.240 nan 0.000 0.511 434 T N -1.721 113.004 114.554 0.286 0.000 2.887 434 T HA 0.820 4.816 4.350 -0.590 0.000 0.292 434 T C 1.345 176.157 174.700 0.186 0.000 1.087 434 T CA -0.257 61.962 62.100 0.198 0.000 1.009 434 T CB 1.441 70.426 68.868 0.196 0.000 1.203 434 T HN 0.062 nan 8.240 nan 0.000 0.518 435 A N -0.210 122.700 122.820 0.149 0.000 1.929 435 A HA 0.030 3.996 4.320 -0.590 0.000 0.216 435 A C 1.965 179.531 177.584 -0.030 0.000 1.176 435 A CA 1.484 53.577 52.037 0.092 0.000 0.628 435 A CB -1.379 17.729 19.000 0.179 0.000 0.816 435 A HN 0.988 nan 8.150 nan 0.000 0.444 436 H N -0.497 118.644 119.070 0.118 0.000 2.353 436 H HA -0.038 5.314 4.556 1.326 0.000 0.300 436 H C 2.368 177.709 175.328 0.022 0.000 1.090 436 H CA 1.690 57.760 56.048 0.037 0.000 1.327 436 H CB -0.305 29.564 29.762 0.178 0.000 1.383 436 H HN 0.478 nan 8.280 nan 0.000 0.508 437 G N 0.013 108.937 108.800 0.208 0.000 2.418 437 G HA2 -0.262 3.344 3.960 -0.590 0.000 0.217 437 G HA3 -0.262 3.344 3.960 -0.590 0.000 0.217 437 G C 1.644 176.709 174.900 0.275 0.000 1.158 437 G CA 0.985 46.212 45.100 0.212 0.000 0.771 437 G HN 0.278 nan 8.290 nan 0.000 0.545 438 M N -0.475 119.250 119.600 0.209 0.000 2.080 438 M HA -0.015 4.110 4.480 -0.590 0.000 0.260 438 M C 2.340 178.690 176.300 0.084 0.000 1.068 438 M CA 1.498 56.866 55.300 0.113 0.000 1.109 438 M CB -0.479 31.979 32.600 -0.236 0.000 1.342 438 M HN 0.310 nan 8.290 nan 0.000 0.405 439 F N 1.261 121.007 119.950 -0.341 0.000 2.095 439 F HA -0.314 3.940 4.527 -0.456 0.000 0.298 439 F C 2.135 177.820 175.800 -0.192 0.000 1.104 439 F CA 2.014 59.736 58.000 -0.464 0.000 1.232 439 F CB -0.275 38.028 39.000 -1.161 0.000 0.987 439 F HN 0.181 nan 8.300 nan 0.000 0.475 440 N N -0.280 118.253 118.700 -0.279 0.000 2.043 440 N HA -0.281 4.105 4.740 -0.590 0.000 0.193 440 N C 1.819 177.166 175.510 -0.271 0.000 1.037 440 N CA 2.224 55.075 53.050 -0.331 0.000 0.851 440 N CB -0.852 37.509 38.487 -0.209 0.000 1.027 440 N HN 0.496 nan 8.380 nan 0.000 0.422 441 Y N 0.219 120.472 120.300 -0.078 0.000 2.151 441 Y HA -0.135 4.057 4.550 -0.596 0.000 0.284 441 Y C 2.195 178.059 175.900 -0.060 0.000 1.166 441 Y CA 1.206 59.277 58.100 -0.047 0.000 1.163 441 Y CB -0.107 38.425 38.460 0.120 0.000 0.974 441 Y HN 0.145 nan 8.280 nan 0.000 0.511 442 I N -1.650 118.995 120.570 0.125 0.000 2.286 442 I HA -0.314 3.502 4.170 -0.590 0.000 0.245 442 I C 2.262 178.328 176.117 -0.085 0.000 1.104 442 I CA 0.713 62.038 61.300 0.041 0.000 1.397 442 I CB -0.405 37.619 38.000 0.040 0.000 1.072 442 I HN 0.295 nan 8.210 nan 0.000 0.417 443 C N 0.810 119.941 119.300 -0.281 0.000 2.429 443 C HA -0.143 3.963 4.460 -0.590 0.000 0.277 443 C C 2.597 177.495 174.990 -0.152 0.000 1.262 443 C CA 0.854 59.703 59.018 -0.283 0.000 1.733 443 C CB -1.437 26.008 27.740 -0.491 0.000 2.010 443 C HN 0.549 nan 8.230 nan 0.000 0.483 444 N N -0.078 118.516 118.700 -0.177 0.000 2.166 444 N HA -0.132 4.254 4.740 -0.590 0.000 0.186 444 N C 1.426 176.855 175.510 -0.134 0.000 1.019 444 N CA 1.414 54.355 53.050 -0.183 0.000 0.856 444 N CB -0.816 37.491 38.487 -0.299 0.000 0.993 444 N HN 0.761 nan 8.380 nan 0.000 0.426 445 H N 0.359 119.312 119.070 -0.196 0.000 2.293 445 H HA -0.026 4.176 4.556 -0.590 0.000 0.300 445 H C 1.849 177.222 175.328 0.075 0.000 1.082 445 H CA 1.745 57.766 56.048 -0.044 0.000 1.308 445 H CB 0.018 29.797 29.762 0.028 0.000 1.375 445 H HN -0.102 nan 8.280 nan 0.000 0.495 446 V N 0.990 121.065 119.914 0.268 0.000 2.324 446 V HA -0.289 3.477 4.120 -0.590 0.000 0.250 446 V C 2.494 178.670 176.094 0.136 0.000 1.060 446 V CA 2.354 64.761 62.300 0.179 0.000 1.042 446 V CB -0.538 31.313 31.823 0.046 0.000 0.650 446 V HN 0.442 nan 8.190 nan 0.000 0.450 447 K N -1.216 119.235 120.400 0.085 0.000 2.062 447 K HA -0.193 3.773 4.320 -0.590 0.000 0.205 447 K C 2.263 178.912 176.600 0.083 0.000 1.051 447 K CA 1.503 57.823 56.287 0.056 0.000 0.941 447 K CB -0.285 32.224 32.500 0.015 0.000 0.719 447 K HN 0.507 nan 8.250 nan 0.000 0.440 448 Y N 0.976 121.284 120.300 0.013 0.000 2.114 448 Y HA -0.245 3.950 4.550 -0.592 0.000 0.284 448 Y C 2.028 177.982 175.900 0.090 0.000 1.143 448 Y CA 1.955 60.090 58.100 0.058 0.000 1.135 448 Y CB -0.460 38.063 38.460 0.105 0.000 0.980 448 Y HN 0.154 nan 8.280 nan 0.000 0.499 449 A N -0.740 122.214 122.820 0.224 0.000 1.902 449 A HA -0.178 3.788 4.320 -0.590 0.000 0.217 449 A C 2.219 179.845 177.584 0.071 0.000 1.181 449 A CA 2.300 54.430 52.037 0.155 0.000 0.623 449 A CB -1.356 17.802 19.000 0.263 0.000 0.818 449 A HN 0.527 nan 8.150 nan 0.000 0.443 450 T N -0.313 114.288 114.554 0.078 0.000 2.674 450 T HA -0.134 3.862 4.350 -0.590 0.000 0.265 450 T C 1.143 175.842 174.700 -0.002 0.000 1.039 450 T CA 1.497 63.632 62.100 0.058 0.000 1.150 450 T CB -0.408 68.496 68.868 0.060 0.000 0.864 450 T HN 0.652 nan 8.240 nan 0.000 0.427 451 N N 0.893 119.564 118.700 -0.049 0.000 2.735 451 N HA -0.224 4.162 4.740 -0.590 0.000 0.248 451 N C -0.268 175.208 175.510 -0.056 0.000 1.083 451 N CA 0.932 53.927 53.050 -0.091 0.000 0.703 451 N CB -1.558 36.835 38.487 -0.158 0.000 1.005 451 N HN 0.638 nan 8.380 nan 0.000 0.550 452 K N -2.974 117.407 120.400 -0.032 0.000 3.160 452 K HA -0.209 3.757 4.320 -0.590 0.000 0.280 452 K C 0.982 177.563 176.600 -0.033 0.000 1.154 452 K CA 1.068 57.338 56.287 -0.028 0.000 0.822 452 K CB -1.764 30.717 32.500 -0.032 0.000 1.239 452 K HN 0.953 nan 8.250 nan 0.000 0.489 453 G N 0.489 109.275 108.800 -0.025 0.000 2.238 453 G HA2 -0.310 3.296 3.960 -0.590 0.000 0.217 453 G HA3 -0.310 3.296 3.960 -0.590 0.000 0.217 453 G C -0.164 174.715 174.900 -0.036 0.000 0.996 453 G CA 0.091 45.176 45.100 -0.025 0.000 0.632 453 G HN 0.449 nan 8.290 nan 0.000 0.503 454 N N 1.417 120.084 118.700 -0.055 0.000 3.034 454 N HA 0.447 4.833 4.740 -0.590 0.000 0.265 454 N C 0.649 176.116 175.510 -0.072 0.000 1.166 454 N CA -0.494 52.505 53.050 -0.085 0.000 1.081 454 N CB -0.125 38.309 38.487 -0.087 0.000 1.378 454 N HN 0.300 nan 8.380 nan 0.000 0.520 455 L N 2.083 123.284 121.223 -0.036 0.000 2.461 455 L HA 0.214 4.200 4.340 -0.590 0.000 0.272 455 L C 0.566 177.527 176.870 0.152 0.000 1.197 455 L CA 0.287 55.179 54.840 0.087 0.000 0.836 455 L CB 0.470 42.672 42.059 0.239 0.000 1.105 455 L HN 0.373 nan 8.230 nan 0.000 0.477 456 R N 1.326 121.927 120.500 0.168 0.000 2.561 456 R HA 0.331 4.317 4.340 -0.590 0.000 0.297 456 R C -0.703 175.750 176.300 0.256 0.000 0.969 456 R CA -0.633 55.591 56.100 0.207 0.000 0.879 456 R CB 2.100 32.393 30.300 -0.012 0.000 1.178 456 R HN 0.565 nan 8.270 nan 0.000 0.445 457 S N 1.465 117.325 115.700 0.266 0.000 2.549 457 S HA 0.399 4.515 4.470 -0.590 0.000 0.286 457 S C -0.241 174.400 174.600 0.069 0.000 1.314 457 S CA -0.119 58.133 58.200 0.086 0.000 1.062 457 S CB 1.053 64.266 63.200 0.023 0.000 0.865 457 S HN 0.688 nan 8.310 nan 0.000 0.498 458 A N 2.716 125.529 122.820 -0.012 0.000 2.604 458 A HA 0.793 4.759 4.320 -0.590 0.000 0.295 458 A C -1.186 176.391 177.584 -0.012 0.000 1.067 458 A CA -0.654 51.315 52.037 -0.113 0.000 0.683 458 A CB 1.153 20.023 19.000 -0.217 0.000 1.281 458 A HN 0.796 nan 8.150 nan 0.000 0.407 459 I N 0.565 121.122 120.570 -0.022 0.000 2.647 459 I HA 0.701 4.517 4.170 -0.590 0.000 0.295 459 I C -0.997 175.210 176.117 0.149 0.000 1.078 459 I CA -0.193 61.215 61.300 0.180 0.000 1.048 459 I CB 2.439 40.504 38.000 0.108 0.000 1.239 459 I HN 0.602 nan 8.210 nan 0.000 0.421 460 T N 7.722 122.417 114.554 0.234 0.000 2.792 460 T HA 0.564 4.560 4.350 -0.590 0.000 0.280 460 T C -0.422 174.095 174.700 -0.305 0.000 0.990 460 T CA -0.237 61.859 62.100 -0.007 0.000 0.960 460 T CB 0.964 69.857 68.868 0.042 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.048 124.333 120.570 -0.476 0.000 2.354 461 I HA 0.406 4.222 4.170 -0.590 0.000 0.286 461 I C -0.491 175.277 176.117 -0.583 0.000 1.007 461 I CA -0.691 60.344 61.300 -0.442 0.000 1.167 461 I CB 0.726 38.447 38.000 -0.464 0.000 1.320 461 I HN 0.471 nan 8.210 nan 0.000 0.458 462 F N 6.706 126.575 119.950 -0.135 0.000 2.375 462 F HA 0.417 4.595 4.527 -0.582 0.000 0.313 462 F C -1.846 173.835 175.800 -0.199 0.000 1.176 462 F CA -2.258 55.587 58.000 -0.260 0.000 1.142 462 F CB -0.218 38.645 39.000 -0.229 0.000 1.275 462 F HN 0.219 nan 8.300 nan 0.000 0.544 463 P HA -0.005 nan 4.420 nan 0.000 0.266 463 P C -0.925 176.361 177.300 -0.024 0.000 1.195 463 P CA -0.176 62.803 63.100 -0.202 0.000 0.768 463 P CB 0.248 31.679 31.700 -0.449 0.000 0.838 464 Q N 2.867 122.614 119.800 -0.088 0.000 2.492 464 Q HA 0.124 4.110 4.340 -0.590 0.000 0.238 464 Q C 0.121 176.019 176.000 -0.170 0.000 1.045 464 Q CA -0.492 55.051 55.803 -0.433 0.000 0.934 464 Q CB 0.619 28.828 28.738 -0.880 0.000 1.276 464 Q HN 0.303 nan 8.270 nan 0.000 0.521 465 R N 0.247 120.635 120.500 -0.187 0.000 2.623 465 R HA 0.007 3.993 4.340 -0.590 0.000 0.271 465 R C 0.323 176.589 176.300 -0.056 0.000 1.043 465 R CA 1.056 57.126 56.100 -0.049 0.000 1.083 465 R CB 0.524 30.790 30.300 -0.057 0.000 0.974 465 R HN 0.961 nan 8.270 nan 0.000 0.436 466 T N -0.605 113.959 114.554 0.015 0.000 3.422 466 T HA 0.024 4.020 4.350 -0.590 0.000 0.192 466 T C 0.873 175.582 174.700 0.015 0.000 0.857 466 T CA 0.279 62.378 62.100 -0.003 0.000 1.400 466 T CB -0.348 68.513 68.868 -0.012 0.000 1.864 466 T HN 0.696 nan 8.240 nan 0.000 0.415 467 D N 0.494 120.922 120.400 0.048 0.000 2.350 467 D HA 0.339 4.625 4.640 -0.590 0.000 0.213 467 D C 1.611 177.964 176.300 0.089 0.000 1.031 467 D CA 0.696 54.735 54.000 0.065 0.000 0.861 467 D CB -0.346 40.499 40.800 0.076 0.000 0.926 467 D HN 0.971 nan 8.370 nan 0.000 0.520 468 G N 0.460 109.325 108.800 0.108 0.000 2.194 468 G HA2 -0.322 3.284 3.960 -0.590 0.000 0.236 468 G HA3 -0.322 3.284 3.960 -0.590 0.000 0.236 468 G C 0.946 175.906 174.900 0.101 0.000 0.987 468 G CA 0.245 45.399 45.100 0.090 0.000 0.635 468 G HN 0.419 nan 8.290 nan 0.000 0.520 469 K N -0.299 120.190 120.400 0.148 0.000 2.373 469 K HA 0.295 4.261 4.320 -0.590 0.000 0.202 469 K C 0.408 176.935 176.600 -0.122 0.000 1.025 469 K CA 0.049 56.360 56.287 0.039 0.000 1.115 469 K CB 0.302 32.806 32.500 0.007 0.000 0.858 469 K HN 0.502 nan 8.250 nan 0.000 0.525 470 H N -0.021 119.079 119.070 0.051 0.000 2.587 470 H HA 0.184 4.386 4.556 -0.591 0.000 0.245 470 H C -1.165 174.191 175.328 0.047 0.000 1.238 470 H CA -0.791 55.277 56.048 0.033 0.000 0.963 470 H CB 0.198 29.990 29.762 0.051 0.000 1.904 470 H HN -0.027 nan 8.280 nan 0.000 0.584 471 D N 0.472 120.945 120.400 0.121 0.000 2.389 471 D HA 0.053 4.339 4.640 -0.590 0.000 0.247 471 D C -0.049 176.307 176.300 0.092 0.000 1.128 471 D CA 0.132 54.225 54.000 0.155 0.000 0.884 471 D CB 0.491 41.367 40.800 0.127 0.000 1.194 471 D HN 0.124 nan 8.370 nan 0.000 0.441 472 F N 2.690 122.694 119.950 0.090 0.000 2.427 472 F HA 0.359 4.528 4.527 -0.598 0.000 0.352 472 F C 1.056 176.899 175.800 0.071 0.000 1.100 472 F CA -0.102 57.932 58.000 0.057 0.000 1.191 472 F CB 0.689 39.721 39.000 0.054 0.000 1.128 472 F HN -0.124 nan 8.300 nan 0.000 0.533 473 R N 1.900 122.520 120.500 0.200 0.000 2.651 473 R HA 0.484 4.470 4.340 -0.590 0.000 0.278 473 R C -1.685 174.749 176.300 0.222 0.000 1.010 473 R CA -0.964 55.262 56.100 0.209 0.000 0.896 473 R CB 1.908 32.338 30.300 0.217 0.000 1.211 473 R HN 0.348 nan 8.270 nan 0.000 0.456 474 V N 3.106 123.130 119.914 0.184 0.000 2.364 474 V HA 0.131 3.897 4.120 -0.590 0.000 0.272 474 V C 0.529 176.800 176.094 0.296 0.000 1.036 474 V CA -0.426 61.987 62.300 0.189 0.000 0.880 474 V CB 1.025 32.900 31.823 0.085 0.000 0.991 474 V HN 0.728 nan 8.190 nan 0.000 0.460 475 W N 2.344 123.692 121.300 0.080 0.000 2.402 475 W HA -0.016 4.305 4.660 -0.564 0.000 0.286 475 W C 1.096 177.625 176.519 0.015 0.000 1.221 475 W CA -0.200 57.270 57.345 0.210 0.000 1.257 475 W CB -0.753 28.961 29.460 0.423 0.000 1.120 475 W HN 0.539 nan 8.180 nan 0.000 0.551 476 N N 0.109 118.801 118.700 -0.013 0.000 2.441 476 N HA -0.009 4.377 4.740 -0.590 0.000 0.251 476 N C 1.356 176.694 175.510 -0.286 0.000 1.242 476 N CA 0.959 53.693 53.050 -0.527 0.000 0.898 476 N CB 0.567 38.860 38.487 -0.323 0.000 1.100 476 N HN -0.079 nan 8.380 nan 0.000 0.443 477 S N 0.650 116.154 115.700 -0.326 0.000 2.414 477 S HA -0.024 4.092 4.470 -0.590 0.000 0.227 477 S C 0.313 174.820 174.600 -0.156 0.000 1.022 477 S CA 0.610 58.716 58.200 -0.156 0.000 0.958 477 S CB 0.070 63.223 63.200 -0.079 0.000 0.797 477 S HN 0.658 nan 8.310 nan 0.000 0.493 478 Q N -0.634 119.053 119.800 -0.188 0.000 2.421 478 Q HA 0.521 4.507 4.340 -0.590 0.000 0.280 478 Q C 0.278 176.139 176.000 -0.232 0.000 1.085 478 Q CA -0.535 55.149 55.803 -0.198 0.000 0.807 478 Q CB 2.063 30.721 28.738 -0.134 0.000 1.405 478 Q HN 0.110 nan 8.270 nan 0.000 0.419 479 L N 0.661 121.743 121.223 -0.235 0.000 2.042 479 L HA -0.062 3.924 4.340 -0.590 0.000 0.210 479 L C 0.519 177.237 176.870 -0.255 0.000 1.076 479 L CA 1.429 56.143 54.840 -0.209 0.000 0.749 479 L CB -0.063 41.871 42.059 -0.208 0.000 0.893 479 L HN 0.511 nan 8.230 nan 0.000 0.432 480 I N -0.186 120.148 120.570 -0.394 0.000 2.382 480 I HA 0.330 4.146 4.170 -0.590 0.000 0.286 480 I C -0.219 175.304 176.117 -0.990 0.000 1.002 480 I CA -0.227 60.683 61.300 -0.650 0.000 1.135 480 I CB 1.360 38.908 38.000 -0.753 0.000 1.288 480 I HN 0.076 nan 8.210 nan 0.000 0.448 481 R N 4.253 124.325 120.500 -0.712 0.000 2.764 481 R HA 0.518 4.504 4.340 -0.590 0.000 0.270 481 R C -1.630 174.454 176.300 -0.361 0.000 1.014 481 R CA -1.036 54.747 56.100 -0.528 0.000 0.904 481 R CB 2.501 32.698 30.300 -0.172 0.000 1.236 481 R HN 0.374 nan 8.270 nan 0.000 0.466 482 Y N 0.172 120.515 120.300 0.070 0.000 2.352 482 Y HA 0.470 4.666 4.550 -0.590 0.000 0.326 482 Y C 0.801 176.773 175.900 0.120 0.000 1.166 482 Y CA -0.842 57.347 58.100 0.149 0.000 1.182 482 Y CB 1.531 40.162 38.460 0.284 0.000 1.216 482 Y HN 0.611 nan 8.280 nan 0.000 0.474 483 A N 1.568 124.555 122.820 0.279 0.000 2.366 483 A HA 0.579 4.545 4.320 -0.590 0.000 0.249 483 A C 0.385 177.870 177.584 -0.166 0.000 1.084 483 A CA 0.259 52.302 52.037 0.010 0.000 0.794 483 A CB -0.165 18.856 19.000 0.036 0.000 1.034 483 A HN 0.885 nan 8.150 nan 0.000 0.491 484 G N -0.197 108.373 108.800 -0.385 0.000 2.590 484 G HA2 0.592 4.198 3.960 -0.590 0.000 0.310 484 G HA3 0.592 4.198 3.960 -0.590 0.000 0.310 484 G C -1.387 173.220 174.900 -0.487 0.000 1.347 484 G CA -0.300 44.600 45.100 -0.334 0.000 0.963 484 G HN 0.547 nan 8.290 nan 0.000 0.494 485 Y N 0.782 121.100 120.300 0.030 0.000 2.391 485 Y HA 0.441 4.636 4.550 -0.592 0.000 0.341 485 Y C 0.506 176.407 175.900 0.001 0.000 0.965 485 Y CA -1.095 57.018 58.100 0.022 0.000 1.067 485 Y CB 2.283 40.755 38.460 0.021 0.000 1.199 485 Y HN 0.271 nan 8.280 nan 0.000 0.450 486 K N 3.439 123.925 120.400 0.143 0.000 2.322 486 K HA 0.211 4.177 4.320 -0.590 0.000 0.283 486 K C -0.382 176.263 176.600 0.075 0.000 1.042 486 K CA -0.520 55.816 56.287 0.081 0.000 0.958 486 K CB 0.669 33.200 32.500 0.051 0.000 0.984 486 K HN 0.596 nan 8.250 nan 0.000 0.473 487 Q N 2.540 122.369 119.800 0.048 0.000 2.222 487 Q HA 0.145 4.131 4.340 -0.590 0.000 0.252 487 Q C -1.747 174.261 176.000 0.014 0.000 0.926 487 Q CA -1.913 53.905 55.803 0.026 0.000 0.899 487 Q CB 1.082 29.831 28.738 0.018 0.000 1.250 487 Q HN 0.333 nan 8.270 nan 0.000 0.441 488 P HA -0.191 nan 4.420 nan 0.000 0.218 488 P C 0.610 177.910 177.300 -0.000 0.000 1.146 488 P CA 1.325 64.424 63.100 -0.001 0.000 0.820 488 P CB 0.318 32.013 31.700 -0.008 0.000 0.778 489 D N -1.859 118.541 120.400 -0.000 0.000 2.218 489 D HA -0.070 4.216 4.640 -0.590 0.000 0.204 489 D C 1.673 177.974 176.300 0.003 0.000 0.976 489 D CA 1.826 55.826 54.000 -0.000 0.000 0.853 489 D CB -0.511 40.288 40.800 -0.000 0.000 0.939 489 D HN 0.169 nan 8.370 nan 0.000 0.481 490 G N -0.908 107.896 108.800 0.007 0.000 2.232 490 G HA2 -0.283 3.323 3.960 -0.590 0.000 0.226 490 G HA3 -0.283 3.323 3.960 -0.590 0.000 0.226 490 G C 0.569 175.475 174.900 0.010 0.000 0.996 490 G CA 0.591 45.697 45.100 0.009 0.000 0.626 490 G HN 0.626 nan 8.290 nan 0.000 0.509 491 S N -0.256 115.449 115.700 0.009 0.000 2.641 491 S HA 0.691 4.807 4.470 -0.590 0.000 0.261 491 S C 0.050 174.658 174.600 0.013 0.000 1.257 491 S CA 0.632 58.838 58.200 0.009 0.000 0.983 491 S CB 1.638 64.842 63.200 0.007 0.000 0.990 491 S HN 0.647 nan 8.310 nan 0.000 0.572 492 T N 1.313 115.870 114.554 0.005 0.000 2.807 492 T HA 0.510 4.506 4.350 -0.590 0.000 0.279 492 T C -0.854 173.849 174.700 0.005 0.000 0.993 492 T CA -0.489 61.614 62.100 0.005 0.000 0.970 492 T CB 1.062 69.916 68.868 -0.024 0.000 0.950 492 T HN 0.547 nan 8.240 nan 0.000 0.441 493 L N 3.809 125.067 121.223 0.059 0.000 2.275 493 L HA 0.698 4.684 4.340 -0.590 0.000 0.288 493 L C 0.783 177.705 176.870 0.086 0.000 1.046 493 L CA 1.172 56.062 54.840 0.084 0.000 0.805 493 L CB -0.089 42.051 42.059 0.135 0.000 1.193 493 L HN 0.976 nan 8.230 nan 0.000 0.426 494 G N 3.963 112.749 108.800 -0.025 0.000 2.488 494 G HA2 -0.245 3.361 3.960 -0.590 0.000 0.237 494 G HA3 -0.245 3.361 3.960 -0.590 0.000 0.237 494 G C -0.664 173.935 174.900 -0.502 0.000 1.209 494 G CA 0.030 45.074 45.100 -0.094 0.000 0.929 494 G HN 0.800 nan 8.290 nan 0.000 0.578 495 D N 1.772 121.998 120.400 -0.290 0.000 2.347 495 D HA 0.542 4.827 4.640 -0.590 0.000 0.235 495 D C -1.034 175.177 176.300 -0.149 0.000 1.149 495 D CA -1.912 51.889 54.000 -0.332 0.000 0.850 495 D CB 1.394 42.326 40.800 0.221 0.000 1.061 495 D HN -0.001 nan 8.370 nan 0.000 0.487 496 P HA -0.027 nan 4.420 nan 0.000 0.225 496 P C 0.863 178.164 177.300 0.002 0.000 1.148 496 P CA 0.594 63.655 63.100 -0.066 0.000 0.779 496 P CB 0.259 31.924 31.700 -0.059 0.000 0.780 497 A N -0.368 122.477 122.820 0.042 0.000 2.121 497 A HA -0.114 3.852 4.320 -0.590 0.000 0.218 497 A C 1.649 179.290 177.584 0.095 0.000 1.154 497 A CA 1.345 53.434 52.037 0.086 0.000 0.679 497 A CB -0.782 18.298 19.000 0.133 0.000 0.795 497 A HN 0.145 nan 8.150 nan 0.000 0.458 498 N N -0.889 117.857 118.700 0.077 0.000 2.200 498 N HA 0.129 4.515 4.740 -0.590 0.000 0.224 498 N C 1.135 176.669 175.510 0.039 0.000 1.179 498 N CA 0.253 53.360 53.050 0.095 0.000 0.877 498 N CB 0.659 39.217 38.487 0.118 0.000 1.072 498 N HN 0.169 nan 8.380 nan 0.000 0.519 499 V N 1.215 121.129 119.914 0.000 0.000 2.252 499 V HA -0.282 3.484 4.120 -0.590 0.000 0.249 499 V C 2.584 178.655 176.094 -0.038 0.000 1.056 499 V CA 1.888 64.165 62.300 -0.038 0.000 1.022 499 V CB -0.402 31.412 31.823 -0.015 0.000 0.641 499 V HN 0.370 nan 8.190 nan 0.000 0.445 500 Q N -1.109 118.683 119.800 -0.013 0.000 2.084 500 Q HA -0.241 3.745 4.340 -0.590 0.000 0.202 500 Q C 2.172 178.055 176.000 -0.194 0.000 0.978 500 Q CA 2.207 57.965 55.803 -0.075 0.000 0.844 500 Q CB -0.192 28.534 28.738 -0.020 0.000 0.898 500 Q HN 0.644 nan 8.270 nan 0.000 0.426 501 F N 0.850 120.621 119.950 -0.299 0.000 2.146 501 F HA -0.162 4.006 4.527 -0.598 0.000 0.298 501 F C 2.119 177.781 175.800 -0.229 0.000 1.096 501 F CA 1.846 59.623 58.000 -0.372 0.000 1.275 501 F CB -0.562 38.299 39.000 -0.233 0.000 1.008 501 F HN -0.001 nan 8.300 nan 0.000 0.480 502 T N 0.189 114.615 114.554 -0.213 0.000 2.665 502 T HA -0.267 3.729 4.350 -0.590 0.000 0.268 502 T C 1.738 176.334 174.700 -0.173 0.000 1.035 502 T CA 2.060 64.023 62.100 -0.229 0.000 1.151 502 T CB -0.414 68.344 68.868 -0.184 0.000 0.862 502 T HN 0.398 nan 8.240 nan 0.000 0.438 503 E N 0.302 120.416 120.200 -0.144 0.000 2.110 503 E HA -0.042 3.954 4.350 -0.590 0.000 0.193 503 E C 2.180 178.706 176.600 -0.125 0.000 0.988 503 E CA 0.812 57.162 56.400 -0.084 0.000 0.804 503 E CB -0.277 29.384 29.700 -0.065 0.000 0.745 503 E HN 0.483 nan 8.360 nan 0.000 0.458 504 I N 0.561 120.984 120.570 -0.245 0.000 2.208 504 I HA -0.356 3.460 4.170 -0.590 0.000 0.245 504 I C 2.346 178.318 176.117 -0.242 0.000 1.097 504 I CA 0.729 61.898 61.300 -0.219 0.000 1.363 504 I CB -0.279 37.543 38.000 -0.297 0.000 1.051 504 I HN 0.276 nan 8.210 nan 0.000 0.413 505 C N 0.723 119.770 119.300 -0.423 0.000 2.413 505 C HA -0.160 3.946 4.460 -0.590 0.000 0.276 505 C C 2.721 177.699 174.990 -0.021 0.000 1.236 505 C CA 0.683 59.506 59.018 -0.325 0.000 1.735 505 C CB -0.885 26.550 27.740 -0.509 0.000 2.031 505 C HN 0.434 nan 8.230 nan 0.000 0.474 506 I N 0.910 121.516 120.570 0.059 0.000 2.179 506 I HA -0.267 3.548 4.170 -0.590 0.000 0.242 506 I C 2.871 179.011 176.117 0.039 0.000 1.088 506 I CA 1.840 63.202 61.300 0.103 0.000 1.357 506 I CB -0.800 37.262 38.000 0.103 0.000 1.051 506 I HN 0.469 nan 8.210 nan 0.000 0.409 507 Q N 0.880 120.691 119.800 0.018 0.000 2.234 507 Q HA -0.244 3.742 4.340 -0.590 0.000 0.206 507 Q C 1.770 177.794 176.000 0.039 0.000 0.980 507 Q CA 1.360 57.185 55.803 0.036 0.000 0.869 507 Q CB -0.067 28.705 28.738 0.056 0.000 0.912 507 Q HN 0.558 nan 8.270 nan 0.000 0.436 508 Q N -0.948 118.848 119.800 -0.008 0.000 2.424 508 Q HA 0.097 4.083 4.340 -0.590 0.000 0.204 508 Q C 0.931 176.892 176.000 -0.064 0.000 0.933 508 Q CA 1.024 56.787 55.803 -0.067 0.000 0.929 508 Q CB 1.130 29.763 28.738 -0.176 0.000 1.037 508 Q HN 0.660 nan 8.270 nan 0.000 0.511 509 G N -0.119 108.674 108.800 -0.012 0.000 2.227 509 G HA2 -0.186 3.420 3.960 -0.590 0.000 0.168 509 G HA3 -0.186 3.420 3.960 -0.590 0.000 0.168 509 G C -0.542 174.389 174.900 0.052 0.000 1.006 509 G CA -0.391 44.707 45.100 -0.003 0.000 0.684 509 G HN 0.250 nan 8.290 nan 0.000 0.489 510 W N 3.392 124.621 121.300 -0.118 0.000 2.264 510 W HA 0.576 4.877 4.660 -0.598 0.000 0.331 510 W C 0.397 176.884 176.519 -0.054 0.000 1.364 510 W CA -0.124 57.163 57.345 -0.096 0.000 1.253 510 W CB 0.497 29.893 29.460 -0.107 0.000 1.215 510 W HN 0.073 nan 8.180 nan 0.000 0.561 511 K N 5.760 125.887 120.400 -0.455 0.000 2.262 511 K HA 0.542 4.508 4.320 -0.590 0.000 0.282 511 K C -0.046 175.913 176.600 -1.068 0.000 1.066 511 K CA -0.496 55.471 56.287 -0.534 0.000 0.901 511 K CB 0.788 33.094 32.500 -0.323 0.000 1.089 511 K HN 0.452 nan 8.250 nan 0.000 0.476 512 A N 4.288 126.560 122.820 -0.914 0.000 2.309 512 A HA 0.350 4.316 4.320 -0.590 0.000 0.298 512 A C -1.707 175.549 177.584 -0.546 0.000 1.165 512 A CA -1.393 50.002 52.037 -1.071 0.000 0.821 512 A CB 0.322 19.042 19.000 -0.467 0.000 1.102 512 A HN 0.533 nan 8.150 nan 0.000 0.500 513 P HA -0.017 nan 4.420 nan 0.000 0.226 513 P C -0.043 177.123 177.300 -0.225 0.000 1.153 513 P CA 0.173 63.154 63.100 -0.198 0.000 0.777 513 P CB 0.053 31.724 31.700 -0.047 0.000 0.794 514 R N -1.083 119.193 120.500 -0.373 0.000 3.264 514 R HA -0.115 3.871 4.340 -0.590 0.000 0.251 514 R C 0.658 176.758 176.300 -0.332 0.000 0.971 514 R CA 0.355 55.998 56.100 -0.761 0.000 0.658 514 R CB -2.272 27.616 30.300 -0.687 0.000 1.095 514 R HN 0.360 nan 8.270 nan 0.000 0.443 515 G N -0.793 107.979 108.800 -0.046 0.000 2.820 515 G HA2 0.411 4.017 3.960 -0.590 0.000 0.291 515 G HA3 0.411 4.017 3.960 -0.590 0.000 0.291 515 G C 0.261 175.250 174.900 0.148 0.000 1.323 515 G CA -0.545 44.589 45.100 0.056 0.000 1.055 515 G HN 0.205 nan 8.290 nan 0.000 0.520 516 R N -1.577 118.955 120.500 0.054 0.000 2.119 516 R HA 0.181 4.166 4.340 -0.590 0.000 0.222 516 R C 0.043 176.081 176.300 -0.436 0.000 1.088 516 R CA 0.823 56.836 56.100 -0.145 0.000 0.984 516 R CB -0.086 30.089 30.300 -0.209 0.000 0.884 516 R HN 0.355 nan 8.270 nan 0.000 0.447 517 F N 1.126 121.090 119.950 0.023 0.000 2.577 517 F HA 0.275 4.447 4.527 -0.592 0.000 0.342 517 F C -1.119 174.684 175.800 0.005 0.000 1.479 517 F CA -1.091 56.711 58.000 -0.330 0.000 1.110 517 F CB 0.983 39.629 39.000 -0.591 0.000 1.306 517 F HN -0.200 nan 8.300 nan 0.000 0.554 518 D N 1.625 122.262 120.400 0.395 0.000 2.313 518 D HA 0.195 4.481 4.640 -0.590 0.000 0.239 518 D C 0.162 176.793 176.300 0.552 0.000 1.142 518 D CA -0.065 54.221 54.000 0.478 0.000 0.847 518 D CB 2.176 43.292 40.800 0.527 0.000 1.082 518 D HN -0.059 nan 8.370 nan 0.000 0.480 519 V N 3.731 123.926 119.914 0.467 0.000 2.475 519 V HA -0.081 3.685 4.120 -0.590 0.000 0.292 519 V C 1.111 177.289 176.094 0.139 0.000 1.003 519 V CA -0.037 62.406 62.300 0.238 0.000 1.120 519 V CB -0.248 31.662 31.823 0.146 0.000 0.937 519 V HN 0.370 nan 8.190 nan 0.000 0.476 520 L N 8.708 129.913 121.223 -0.029 0.000 2.483 520 L HA 0.243 4.229 4.340 -0.590 0.000 0.275 520 L C -1.585 175.098 176.870 -0.312 0.000 1.220 520 L CA -1.163 53.507 54.840 -0.283 0.000 0.833 520 L CB 0.493 42.477 42.059 -0.125 0.000 1.102 520 L HN 0.483 nan 8.230 nan 0.000 0.490 521 P HA 0.193 nan 4.420 nan 0.000 0.276 521 P C -0.975 176.230 177.300 -0.160 0.000 1.252 521 P CA -0.498 62.373 63.100 -0.381 0.000 0.802 521 P CB 0.816 32.117 31.700 -0.664 0.000 1.035 522 L N 1.019 122.225 121.223 -0.028 0.000 2.350 522 L HA 0.358 4.344 4.340 -0.590 0.000 0.275 522 L C 0.596 177.501 176.870 0.059 0.000 1.099 522 L CA -0.528 54.357 54.840 0.075 0.000 0.808 522 L CB 0.374 42.520 42.059 0.145 0.000 1.149 522 L HN 0.230 nan 8.230 nan 0.000 0.442 523 L N 5.165 126.457 121.223 0.116 0.000 2.318 523 L HA 0.492 4.478 4.340 -0.590 0.000 0.277 523 L C -0.939 175.900 176.870 -0.051 0.000 1.008 523 L CA -0.367 54.452 54.840 -0.036 0.000 0.846 523 L CB 1.013 43.062 42.059 -0.016 0.000 1.220 523 L HN 0.512 nan 8.230 nan 0.000 0.423 524 L N 4.411 125.589 121.223 -0.076 0.000 2.322 524 L HA 0.495 4.481 4.340 -0.590 0.000 0.281 524 L C -0.338 176.433 176.870 -0.166 0.000 1.014 524 L CA -0.427 54.383 54.840 -0.050 0.000 0.815 524 L CB 1.955 44.026 42.059 0.021 0.000 1.247 524 L HN 0.552 nan 8.230 nan 0.000 0.421 525 Q N 2.935 122.659 119.800 -0.126 0.000 2.341 525 Q HA 0.705 4.691 4.340 -0.590 0.000 0.268 525 Q C -1.369 174.500 176.000 -0.220 0.000 1.013 525 Q CA -0.607 55.096 55.803 -0.167 0.000 0.798 525 Q CB 2.076 30.820 28.738 0.011 0.000 1.253 525 Q HN 0.772 nan 8.270 nan 0.000 0.457 526 A N 4.353 126.967 122.820 -0.344 0.000 2.318 526 A HA 0.384 4.350 4.320 -0.590 0.000 0.324 526 A C 0.103 177.213 177.584 -0.790 0.000 1.170 526 A CA -0.406 51.187 52.037 -0.740 0.000 0.810 526 A CB 0.653 19.458 19.000 -0.325 0.000 1.198 526 A HN 1.120 nan 8.150 nan 0.000 0.484 527 N N 1.164 119.046 118.700 -1.362 0.000 2.735 527 N HA -0.231 4.155 4.740 -0.590 0.000 0.248 527 N C 0.975 176.346 175.510 -0.231 0.000 1.083 527 N CA 1.230 53.952 53.050 -0.547 0.000 0.703 527 N CB -0.670 37.683 38.487 -0.224 0.000 1.005 527 N HN 2.195 nan 8.380 nan 0.000 0.550 528 G N -1.001 107.671 108.800 -0.213 0.000 2.175 528 G HA2 -0.346 3.260 3.960 -0.590 0.000 0.265 528 G HA3 -0.346 3.260 3.960 -0.590 0.000 0.265 528 G C 0.254 175.154 174.900 0.000 0.000 0.979 528 G CA 0.725 45.783 45.100 -0.069 0.000 0.663 528 G HN 0.600 nan 8.290 nan 0.000 0.533 529 N N 0.994 119.635 118.700 -0.098 0.000 2.381 529 N HA 0.311 4.697 4.740 -0.590 0.000 0.254 529 N C 0.069 175.513 175.510 -0.110 0.000 1.264 529 N CA -0.399 52.611 53.050 -0.067 0.000 0.942 529 N CB 0.285 38.708 38.487 -0.107 0.000 1.190 529 N HN 0.146 nan 8.380 nan 0.000 0.495 530 D N 1.318 121.648 120.400 -0.116 0.000 2.488 530 D HA 0.076 4.362 4.640 -0.590 0.000 0.238 530 D C -1.844 174.177 176.300 -0.465 0.000 1.138 530 D CA -0.362 53.445 54.000 -0.321 0.000 0.873 530 D CB 0.058 40.668 40.800 -0.316 0.000 1.183 530 D HN 0.282 nan 8.370 nan 0.000 0.458 531 P HA 0.151 nan 4.420 nan 0.000 0.274 531 P C -0.620 176.334 177.300 -0.577 0.000 1.231 531 P CA -0.228 62.419 63.100 -0.754 0.000 0.790 531 P CB 1.198 32.013 31.700 -1.476 0.000 0.951 532 E N 0.629 120.576 120.200 -0.421 0.000 2.312 532 E HA 0.475 4.471 4.350 -0.590 0.000 0.267 532 E C -0.615 175.680 176.600 -0.507 0.000 0.894 532 E CA -0.976 55.159 56.400 -0.442 0.000 0.773 532 E CB 1.747 31.201 29.700 -0.410 0.000 1.241 532 E HN 0.342 nan 8.360 nan 0.000 0.432 533 L N 2.168 123.002 121.223 -0.648 0.000 2.334 533 L HA 0.515 4.501 4.340 -0.590 0.000 0.277 533 L C -0.922 175.379 176.870 -0.948 0.000 1.075 533 L CA -0.316 54.185 54.840 -0.565 0.000 0.804 533 L CB 0.348 42.182 42.059 -0.375 0.000 1.174 533 L HN 0.444 nan 8.230 nan 0.000 0.438 534 F N 0.427 120.151 119.950 -0.376 0.000 2.588 534 F HA 0.292 3.572 4.527 -2.078 0.000 0.314 534 F C -0.196 175.394 175.800 -0.351 0.000 1.134 534 F CA -0.754 56.903 58.000 -0.571 0.000 0.961 534 F CB 1.860 40.161 39.000 -1.165 0.000 1.239 534 F HN 0.286 nan 8.300 nan 0.000 0.448 535 Q N 2.906 122.668 119.800 -0.063 0.000 2.294 535 Q HA 0.521 4.507 4.340 -0.590 0.000 0.257 535 Q C -0.573 175.559 176.000 0.220 0.000 0.955 535 Q CA -0.167 55.685 55.803 0.081 0.000 0.936 535 Q CB 0.782 29.600 28.738 0.133 0.000 1.188 535 Q HN 0.561 nan 8.270 nan 0.000 0.420 536 I N 7.113 127.843 120.570 0.268 0.000 2.741 536 I HA 0.026 3.842 4.170 -0.590 0.000 0.288 536 I C -1.814 174.434 176.117 0.217 0.000 1.192 536 I CA -1.487 59.998 61.300 0.307 0.000 1.426 536 I CB 0.259 38.349 38.000 0.151 0.000 1.367 536 I HN 0.551 nan 8.210 nan 0.000 0.563 537 P HA -0.021 nan 4.420 nan 0.000 0.258 537 P C -2.001 175.360 177.300 0.103 0.000 1.172 537 P CA -0.688 62.498 63.100 0.145 0.000 0.762 537 P CB 0.073 31.837 31.700 0.106 0.000 0.764 538 P HA -0.208 nan 4.420 nan 0.000 0.216 538 P C 1.359 178.700 177.300 0.068 0.000 1.150 538 P CA 1.343 64.497 63.100 0.090 0.000 0.837 538 P CB -0.193 31.562 31.700 0.092 0.000 0.786 539 E N 0.150 120.385 120.200 0.058 0.000 2.409 539 E HA -0.126 3.870 4.350 -0.590 0.000 0.198 539 E C 1.438 178.058 176.600 0.034 0.000 1.024 539 E CA 0.951 57.376 56.400 0.042 0.000 0.861 539 E CB -0.967 28.755 29.700 0.036 0.000 0.788 539 E HN 0.330 nan 8.360 nan 0.000 0.521 540 L N 0.798 122.043 121.223 0.037 0.000 2.585 540 L HA 0.150 4.136 4.340 -0.590 0.000 0.226 540 L C 0.550 177.439 176.870 0.032 0.000 1.113 540 L CA -0.131 54.726 54.840 0.027 0.000 0.876 540 L CB 0.657 42.724 42.059 0.014 0.000 1.072 540 L HN -0.129 nan 8.230 nan 0.000 0.468 541 V N 2.404 122.342 119.914 0.040 0.000 2.284 541 V HA 0.119 3.885 4.120 -0.590 0.000 0.260 541 V C 0.083 176.210 176.094 0.055 0.000 1.084 541 V CA -0.500 61.825 62.300 0.041 0.000 0.894 541 V CB 0.999 32.845 31.823 0.038 0.000 1.119 541 V HN 0.085 nan 8.190 nan 0.000 0.484 542 L N 5.564 126.820 121.223 0.054 0.000 2.433 542 L HA 0.348 4.334 4.340 -0.590 0.000 0.275 542 L C 0.236 177.140 176.870 0.056 0.000 1.128 542 L CA 0.904 55.768 54.840 0.039 0.000 0.875 542 L CB 0.071 42.143 42.059 0.022 0.000 1.171 542 L HN 0.627 nan 8.230 nan 0.000 0.463 543 E N 3.319 123.540 120.200 0.034 0.000 2.263 543 E HA 0.629 4.625 4.350 -0.590 0.000 0.264 543 E C -1.384 175.180 176.600 -0.060 0.000 0.923 543 E CA -1.039 55.388 56.400 0.044 0.000 0.802 543 E CB 2.429 32.190 29.700 0.102 0.000 1.228 543 E HN 0.395 nan 8.360 nan 0.000 0.417 544 V N 3.272 123.135 119.914 -0.085 0.000 2.443 544 V HA 0.285 4.051 4.120 -0.590 0.000 0.293 544 V C -2.340 173.741 176.094 -0.021 0.000 1.021 544 V CA -1.945 60.261 62.300 -0.156 0.000 0.848 544 V CB 1.407 32.941 31.823 -0.481 0.000 0.998 544 V HN 0.560 nan 8.190 nan 0.000 0.424 545 P HA 0.191 nan 4.420 nan 0.000 0.268 545 P C -0.733 176.622 177.300 0.093 0.000 1.204 545 P CA -0.029 63.086 63.100 0.025 0.000 0.768 545 P CB 0.809 32.521 31.700 0.020 0.000 0.842 546 I N 4.712 125.378 120.570 0.160 0.000 2.297 546 I HA 0.266 4.082 4.170 -0.590 0.000 0.291 546 I C 1.233 177.545 176.117 0.326 0.000 1.033 546 I CA -0.332 61.127 61.300 0.265 0.000 1.253 546 I CB 0.067 38.304 38.000 0.395 0.000 1.396 546 I HN 0.409 nan 8.210 nan 0.000 0.476 547 R N 5.383 126.019 120.500 0.227 0.000 2.919 547 R HA 0.549 4.535 4.340 -0.590 0.000 0.260 547 R C -1.055 175.246 176.300 0.002 0.000 1.067 547 R CA -0.668 55.558 56.100 0.210 0.000 1.003 547 R CB 2.045 32.466 30.300 0.202 0.000 1.192 547 R HN 0.541 nan 8.270 nan 0.000 0.488 548 H N 1.108 120.039 119.070 -0.232 0.000 2.524 548 H HA 0.312 4.514 4.556 -0.590 0.000 0.353 548 H C -1.811 173.161 175.328 -0.593 0.000 1.136 548 H CA -2.069 53.678 56.048 -0.502 0.000 1.193 548 H CB 2.563 31.953 29.762 -0.620 0.000 1.558 548 H HN 0.336 nan 8.280 nan 0.000 0.515 549 P HA -0.014 nan 4.420 nan 0.000 0.226 549 P C 0.480 177.488 177.300 -0.486 0.000 1.153 549 P CA 1.007 63.438 63.100 -1.116 0.000 0.777 549 P CB 0.787 31.683 31.700 -1.339 0.000 0.794 550 K N -1.627 118.616 120.400 -0.261 0.000 2.403 550 K HA 0.186 4.152 4.320 -0.590 0.000 0.199 550 K C 0.494 176.916 176.600 -0.296 0.000 1.199 550 K CA 0.073 56.170 56.287 -0.318 0.000 0.924 550 K CB 0.355 32.555 32.500 -0.500 0.000 1.137 550 K HN 0.108 nan 8.250 nan 0.000 0.510 551 F N 2.281 122.056 119.950 -0.290 0.000 2.368 551 F HA 0.076 4.249 4.527 -0.591 0.000 0.362 551 F C 1.089 176.565 175.800 -0.541 0.000 1.137 551 F CA -0.790 56.814 58.000 -0.661 0.000 1.161 551 F CB 0.952 39.133 39.000 -1.364 0.000 1.265 551 F HN -0.017 nan 8.300 nan 0.000 0.530 552 D N 4.442 124.770 120.400 -0.120 0.000 2.219 552 D HA -0.179 4.107 4.640 -0.590 0.000 0.205 552 D C 1.986 178.312 176.300 0.044 0.000 0.970 552 D CA 1.179 55.171 54.000 -0.013 0.000 0.851 552 D CB 0.067 40.902 40.800 0.058 0.000 0.943 552 D HN 0.654 nan 8.370 nan 0.000 0.488 553 W N -0.576 120.820 121.300 0.160 0.000 2.465 553 W HA -0.084 4.222 4.660 -0.591 0.000 0.268 553 W C 1.527 178.122 176.519 0.128 0.000 1.242 553 W CA -0.328 57.076 57.345 0.098 0.000 1.248 553 W CB -1.389 28.082 29.460 0.019 0.000 1.118 553 W HN -0.082 nan 8.180 nan 0.000 0.587 554 F N 3.844 123.684 119.950 -0.184 0.000 2.120 554 F HA -0.306 3.867 4.527 -0.591 0.000 0.300 554 F C 2.761 178.635 175.800 0.123 0.000 1.095 554 F CA 3.382 61.360 58.000 -0.038 0.000 1.249 554 F CB -0.215 38.649 39.000 -0.227 0.000 0.995 554 F HN -0.129 nan 8.300 nan 0.000 0.480 555 K N -0.479 120.096 120.400 0.291 0.000 2.152 555 K HA -0.209 3.757 4.320 -0.590 0.000 0.206 555 K C 1.378 178.054 176.600 0.127 0.000 1.048 555 K CA 1.880 58.291 56.287 0.207 0.000 0.933 555 K CB -0.654 31.946 32.500 0.166 0.000 0.721 555 K HN 0.178 nan 8.250 nan 0.000 0.447 556 D N 1.536 122.016 120.400 0.133 0.000 2.263 556 D HA -0.105 4.181 4.640 -0.590 0.000 0.208 556 D C 1.883 178.213 176.300 0.049 0.000 0.971 556 D CA 0.800 54.857 54.000 0.096 0.000 0.867 556 D CB -0.151 40.720 40.800 0.118 0.000 0.929 556 D HN 0.264 nan 8.370 nan 0.000 0.492 557 L N -0.227 120.998 121.223 0.004 0.000 2.265 557 L HA -0.053 3.933 4.340 -0.590 0.000 0.215 557 L C 1.613 178.484 176.870 0.002 0.000 1.117 557 L CA 0.908 55.712 54.840 -0.059 0.000 0.782 557 L CB -0.481 41.436 42.059 -0.237 0.000 0.914 557 L HN 0.173 nan 8.230 nan 0.000 0.441 558 G N 0.307 109.127 108.800 0.032 0.000 2.160 558 G HA2 -0.267 3.339 3.960 -0.590 0.000 0.244 558 G HA3 -0.267 3.339 3.960 -0.590 0.000 0.244 558 G C 0.076 175.013 174.900 0.062 0.000 1.022 558 G CA -0.161 44.982 45.100 0.072 0.000 0.741 558 G HN 0.239 nan 8.290 nan 0.000 0.508 559 L N -0.119 121.096 121.223 -0.013 0.000 2.350 559 L HA 0.685 4.671 4.340 -0.590 0.000 0.275 559 L C 0.711 177.453 176.870 -0.214 0.000 1.099 559 L CA -0.423 54.340 54.840 -0.128 0.000 0.808 559 L CB 1.234 43.205 42.059 -0.146 0.000 1.149 559 L HN 0.450 nan 8.230 nan 0.000 0.442 560 K N 1.717 121.775 120.400 -0.570 0.000 2.512 560 K HA 0.554 4.520 4.320 -0.590 0.000 0.263 560 K C -1.815 174.809 176.600 0.039 0.000 0.966 560 K CA -1.015 55.109 56.287 -0.272 0.000 0.851 560 K CB 2.603 34.891 32.500 -0.353 0.000 1.395 560 K HN 0.549 nan 8.250 nan 0.000 0.440 561 W N 2.159 123.479 121.300 0.035 0.000 3.062 561 W HA 0.365 4.674 4.660 -0.585 0.000 0.336 561 W C -1.223 175.414 176.519 0.197 0.000 1.224 561 W CA -0.914 56.527 57.345 0.159 0.000 1.159 561 W CB 1.915 31.360 29.460 -0.027 0.000 1.454 561 W HN 0.712 nan 8.180 nan 0.000 0.569 562 Y N -0.012 120.290 120.300 0.003 0.000 2.320 562 Y HA 0.569 4.769 4.550 -0.584 0.000 0.324 562 Y C 0.963 177.091 175.900 0.381 0.000 1.190 562 Y CA -0.291 57.845 58.100 0.061 0.000 1.215 562 Y CB 0.414 38.766 38.460 -0.180 0.000 1.221 562 Y HN 0.454 nan 8.280 nan 0.000 0.486 563 G N 1.634 110.675 108.800 0.401 0.000 2.511 563 G HA2 -0.025 3.581 3.960 -0.590 0.000 0.217 563 G HA3 -0.025 3.581 3.960 -0.590 0.000 0.217 563 G C -0.278 174.944 174.900 0.537 0.000 1.133 563 G CA 0.124 45.499 45.100 0.458 0.000 0.792 563 G HN 0.543 nan 8.290 nan 0.000 0.539 564 L N 2.336 123.834 121.223 0.459 0.000 2.295 564 L HA 0.481 4.467 4.340 -0.590 0.000 0.281 564 L C -2.358 174.639 176.870 0.212 0.000 1.018 564 L CA -2.574 52.429 54.840 0.272 0.000 0.841 564 L CB 1.856 44.016 42.059 0.168 0.000 1.218 564 L HN -0.189 nan 8.230 nan 0.000 0.424 565 P HA 0.351 nan 4.420 nan 0.000 0.287 565 P C -1.320 175.879 177.300 -0.169 0.000 1.307 565 P CA -0.317 62.647 63.100 -0.228 0.000 0.777 565 P CB 1.453 32.654 31.700 -0.832 0.000 0.883 566 A N 4.331 127.050 122.820 -0.169 0.000 2.815 566 A HA 0.365 4.331 4.320 -0.590 0.000 0.318 566 A C -0.320 177.034 177.584 -0.384 0.000 1.186 566 A CA -0.610 51.269 52.037 -0.263 0.000 0.754 566 A CB 0.543 19.414 19.000 -0.215 0.000 1.151 566 A HN 0.293 nan 8.150 nan 0.000 0.452 567 V N 2.589 122.134 119.914 -0.615 0.000 2.529 567 V HA 0.213 3.979 4.120 -0.590 0.000 0.292 567 V C 1.329 177.015 176.094 -0.680 0.000 1.028 567 V CA 1.411 63.309 62.300 -0.671 0.000 1.074 567 V CB 1.136 32.417 31.823 -0.903 0.000 0.958 567 V HN 1.094 nan 8.190 nan 0.000 0.481 568 S N 1.904 117.387 115.700 -0.361 0.000 2.733 568 S HA 0.055 4.171 4.470 -0.590 0.000 0.247 568 S C 0.787 175.331 174.600 -0.094 0.000 1.043 568 S CA 0.090 58.160 58.200 -0.218 0.000 1.066 568 S CB -0.361 62.745 63.200 -0.158 0.000 1.045 568 S HN 0.911 nan 8.310 nan 0.000 0.586 569 N N 0.366 119.011 118.700 -0.091 0.000 2.203 569 N HA 0.313 4.699 4.740 -0.590 0.000 0.207 569 N C 0.271 175.804 175.510 0.038 0.000 1.130 569 N CA -0.492 52.545 53.050 -0.021 0.000 0.861 569 N CB 0.124 38.590 38.487 -0.035 0.000 1.005 569 N HN 0.276 nan 8.380 nan 0.000 0.507 570 M N 1.042 120.682 119.600 0.067 0.000 2.494 570 M HA 0.366 4.492 4.480 -0.590 0.000 0.300 570 M C -0.736 175.685 176.300 0.201 0.000 1.189 570 M CA -0.864 54.522 55.300 0.144 0.000 0.982 570 M CB 2.107 34.818 32.600 0.186 0.000 1.534 570 M HN 0.092 nan 8.290 nan 0.000 0.488 571 L N 2.160 123.502 121.223 0.198 0.000 2.333 571 L HA 0.503 4.489 4.340 -0.590 0.000 0.280 571 L C -1.474 175.514 176.870 0.198 0.000 1.004 571 L CA -0.973 53.980 54.840 0.187 0.000 0.820 571 L CB 1.404 43.527 42.059 0.106 0.000 1.247 571 L HN 0.538 nan 8.230 nan 0.000 0.416 572 L N 4.883 126.235 121.223 0.214 0.000 2.265 572 L HA 0.416 4.402 4.340 -0.590 0.000 0.288 572 L C -0.393 176.522 176.870 0.075 0.000 1.058 572 L CA 0.380 55.240 54.840 0.034 0.000 0.809 572 L CB 1.154 43.228 42.059 0.026 0.000 1.179 572 L HN 0.685 nan 8.230 nan 0.000 0.429 573 E N 5.528 125.692 120.200 -0.062 0.000 2.133 573 E HA 0.515 4.511 4.350 -0.590 0.000 0.274 573 E C -1.366 175.176 176.600 -0.097 0.000 0.930 573 E CA -0.440 55.934 56.400 -0.043 0.000 0.770 573 E CB 0.937 30.602 29.700 -0.057 0.000 1.104 573 E HN 0.688 nan 8.360 nan 0.000 0.403 574 I N 3.191 123.710 120.570 -0.086 0.000 2.466 574 I HA 0.316 4.132 4.170 -0.590 0.000 0.289 574 I C 0.762 176.652 176.117 -0.378 0.000 1.026 574 I CA -0.716 60.402 61.300 -0.304 0.000 1.078 574 I CB 2.075 39.867 38.000 -0.347 0.000 1.249 574 I HN 0.836 nan 8.210 nan 0.000 0.429 575 G N 4.286 112.813 108.800 -0.455 0.000 2.422 575 G HA2 -0.119 3.487 3.960 -0.590 0.000 0.301 575 G HA3 -0.119 3.487 3.960 -0.590 0.000 0.301 575 G C 1.056 175.994 174.900 0.063 0.000 0.981 575 G CA 0.909 45.939 45.100 -0.116 0.000 0.994 575 G HN 1.568 nan 8.290 nan 0.000 0.514 576 G N -2.083 106.717 108.800 0.000 0.000 2.205 576 G HA2 -0.259 3.347 3.960 -0.590 0.000 0.261 576 G HA3 -0.259 3.347 3.960 -0.590 0.000 0.261 576 G C 0.518 175.388 174.900 -0.049 0.000 0.980 576 G CA 0.577 45.688 45.100 0.019 0.000 0.632 576 G HN 1.288 nan 8.290 nan 0.000 0.533 577 L N 0.599 121.738 121.223 -0.140 0.000 2.375 577 L HA 0.589 4.575 4.340 -0.590 0.000 0.271 577 L C 0.331 176.986 176.870 -0.359 0.000 1.107 577 L CA -0.473 54.174 54.840 -0.320 0.000 0.806 577 L CB 1.122 42.876 42.059 -0.507 0.000 1.146 577 L HN 0.134 nan 8.230 nan 0.000 0.447 578 E N 2.553 122.468 120.200 -0.475 0.000 2.155 578 E HA 0.334 4.330 4.350 -0.590 0.000 0.264 578 E C -1.481 174.851 176.600 -0.447 0.000 0.886 578 E CA -0.361 55.855 56.400 -0.307 0.000 0.752 578 E CB 1.520 31.128 29.700 -0.153 0.000 1.133 578 E HN 0.295 nan 8.360 nan 0.000 0.414 579 F N 1.984 121.922 119.950 -0.021 0.000 2.291 579 F HA 0.091 4.262 4.527 -0.593 0.000 0.368 579 F C 1.519 177.367 175.800 0.080 0.000 1.085 579 F CA -0.460 57.551 58.000 0.018 0.000 1.165 579 F CB 1.001 39.993 39.000 -0.013 0.000 1.429 579 F HN 0.393 nan 8.300 nan 0.000 0.503 580 S N 0.998 116.820 115.700 0.203 0.000 2.515 580 S HA 0.213 4.329 4.470 -0.590 0.000 0.231 580 S C 0.816 175.554 174.600 0.230 0.000 0.987 580 S CA 0.272 58.583 58.200 0.184 0.000 0.936 580 S CB 0.057 63.342 63.200 0.141 0.000 0.766 580 S HN 0.463 nan 8.310 nan 0.000 0.528 581 A N 0.929 123.937 122.820 0.313 0.000 2.363 581 A HA 0.600 4.566 4.320 -0.590 0.000 0.296 581 A C -0.099 177.744 177.584 0.432 0.000 1.237 581 A CA -0.623 51.631 52.037 0.362 0.000 0.773 581 A CB 0.373 19.602 19.000 0.381 0.000 1.153 581 A HN 1.020 nan 8.150 nan 0.000 0.473 582 C N 0.685 120.185 119.300 0.334 0.000 3.235 582 C HA 0.450 4.556 4.460 -0.590 0.000 0.198 582 C C -2.844 172.300 174.990 0.256 0.000 1.527 582 C CA -1.724 57.459 59.018 0.276 0.000 1.167 582 C CB -0.396 27.530 27.740 0.310 0.000 1.938 582 C HN 0.555 nan 8.230 nan 0.000 0.593 583 P HA 0.284 nan 4.420 nan 0.000 0.265 583 P C -0.544 176.782 177.300 0.044 0.000 1.193 583 P CA 1.079 64.154 63.100 -0.042 0.000 0.765 583 P CB 0.312 31.946 31.700 -0.111 0.000 0.823 584 F N -0.223 119.660 119.950 -0.112 0.000 2.613 584 F HA 0.799 4.973 4.527 -0.588 0.000 0.314 584 F C -0.762 174.951 175.800 -0.145 0.000 1.075 584 F CA -1.216 56.728 58.000 -0.093 0.000 0.945 584 F CB 1.606 40.433 39.000 -0.288 0.000 1.310 584 F HN 0.402 nan 8.300 nan 0.000 0.467 585 S N -0.045 115.741 115.700 0.144 0.000 2.537 585 S HA 0.885 5.001 4.470 -0.590 0.000 0.270 585 S C -0.767 173.782 174.600 -0.084 0.000 1.142 585 S CA -0.169 58.041 58.200 0.017 0.000 0.870 585 S CB 1.380 64.669 63.200 0.147 0.000 1.112 585 S HN 1.478 nan 8.310 nan 0.000 0.466 586 G N 0.323 109.025 108.800 -0.163 0.000 3.088 586 G HA2 0.756 4.362 3.960 -0.590 0.000 0.197 586 G HA3 0.756 4.362 3.960 -0.590 0.000 0.197 586 G C -1.200 173.713 174.900 0.022 0.000 1.611 586 G CA -0.125 44.812 45.100 -0.270 0.000 0.771 586 G HN 1.234 nan 8.290 nan 0.000 0.789 587 W N -1.812 119.484 121.300 -0.007 0.000 3.025 587 W HA 0.763 5.068 4.660 -0.592 0.000 0.343 587 W C -1.754 174.770 176.519 0.009 0.000 1.246 587 W CA -2.257 55.099 57.345 0.018 0.000 1.178 587 W CB 0.378 29.894 29.460 0.092 0.000 1.463 587 W HN 0.410 nan 8.180 nan 0.000 0.578 588 Y N 2.487 122.997 120.300 0.350 0.000 2.346 588 Y HA 0.322 4.518 4.550 -0.590 0.000 0.330 588 Y C 0.966 176.940 175.900 0.124 0.000 1.178 588 Y CA -0.707 57.469 58.100 0.127 0.000 1.331 588 Y CB 1.340 39.776 38.460 -0.040 0.000 1.253 588 Y HN 0.383 nan 8.280 nan 0.000 0.529 589 M N 2.763 122.521 119.600 0.263 0.000 2.188 589 M HA 0.257 4.383 4.480 -0.590 0.000 0.357 589 M C 1.190 177.491 176.300 0.001 0.000 1.204 589 M CA 0.139 55.518 55.300 0.132 0.000 1.095 589 M CB 1.070 33.724 32.600 0.090 0.000 1.604 589 M HN 0.927 nan 8.290 nan 0.000 0.464 590 G N 1.379 110.134 108.800 -0.074 0.000 2.469 590 G HA2 -0.280 3.326 3.960 -0.590 0.000 0.219 590 G HA3 -0.280 3.326 3.960 -0.590 0.000 0.219 590 G C 1.205 175.951 174.900 -0.256 0.000 1.150 590 G CA 1.612 46.580 45.100 -0.220 0.000 0.763 590 G HN 0.880 nan 8.290 nan 0.000 0.561 591 T N -0.641 113.806 114.554 -0.179 0.000 2.803 591 T HA -0.083 3.913 4.350 -0.590 0.000 0.269 591 T C 1.936 176.477 174.700 -0.265 0.000 1.052 591 T CA 1.677 63.630 62.100 -0.244 0.000 1.136 591 T CB -0.329 68.359 68.868 -0.300 0.000 0.864 591 T HN 0.534 nan 8.240 nan 0.000 0.467 592 E N 1.019 121.085 120.200 -0.224 0.000 2.058 592 E HA -0.075 3.921 4.350 -0.590 0.000 0.194 592 E C 2.144 178.487 176.600 -0.429 0.000 0.997 592 E CA 1.563 57.842 56.400 -0.201 0.000 0.801 592 E CB -0.375 29.345 29.700 0.033 0.000 0.746 592 E HN 0.601 nan 8.360 nan 0.000 0.450 593 I N 0.390 120.524 120.570 -0.726 0.000 2.206 593 I HA -0.094 3.722 4.170 -0.590 0.000 0.239 593 I C 2.614 178.151 176.117 -0.967 0.000 1.078 593 I CA 1.170 61.758 61.300 -1.186 0.000 1.367 593 I CB -0.527 36.603 38.000 -1.450 0.000 1.078 593 I HN 0.112 nan 8.210 nan 0.000 0.413 594 G N 0.316 108.758 108.800 -0.595 0.000 2.421 594 G HA2 -0.087 3.519 3.960 -0.590 0.000 0.217 594 G HA3 -0.087 3.519 3.960 -0.590 0.000 0.217 594 G C 1.625 176.451 174.900 -0.124 0.000 1.143 594 G CA 0.755 45.700 45.100 -0.260 0.000 0.784 594 G HN 0.219 nan 8.290 nan 0.000 0.541 595 V N 0.264 120.063 119.914 -0.191 0.000 2.374 595 V HA 0.060 3.826 4.120 -0.590 0.000 0.241 595 V C 2.808 178.830 176.094 -0.120 0.000 1.034 595 V CA 1.074 63.293 62.300 -0.135 0.000 1.037 595 V CB -0.256 31.459 31.823 -0.179 0.000 0.682 595 V HN 0.115 nan 8.190 nan 0.000 0.463 596 R N 0.406 120.800 120.500 -0.177 0.000 2.052 596 R HA 0.019 4.005 4.340 -0.590 0.000 0.224 596 R C 1.986 178.229 176.300 -0.095 0.000 1.149 596 R CA 1.277 57.299 56.100 -0.130 0.000 0.962 596 R CB -1.044 29.171 30.300 -0.143 0.000 0.856 596 R HN 0.447 nan 8.270 nan 0.000 0.433 597 D N 0.108 120.365 120.400 -0.238 0.000 2.144 597 D HA -0.123 4.163 4.640 -0.590 0.000 0.200 597 D C 1.975 178.296 176.300 0.036 0.000 0.978 597 D CA 1.221 55.090 54.000 -0.217 0.000 0.833 597 D CB -0.148 40.154 40.800 -0.829 0.000 0.961 597 D HN 0.352 nan 8.370 nan 0.000 0.470 598 Y N -0.537 119.683 120.300 -0.134 0.000 2.397 598 Y HA -0.016 4.179 4.550 -0.591 0.000 0.292 598 Y C 2.260 178.206 175.900 0.076 0.000 1.115 598 Y CA 0.156 58.259 58.100 0.005 0.000 1.208 598 Y CB 0.406 38.841 38.460 -0.041 0.000 1.046 598 Y HN 0.026 nan 8.280 nan 0.000 0.552 599 C N -1.087 118.319 119.300 0.177 0.000 3.188 599 C HA 0.153 4.258 4.460 -0.590 0.000 0.315 599 C C 0.210 175.242 174.990 0.071 0.000 1.285 599 C CA -0.711 58.376 59.018 0.115 0.000 1.729 599 C CB -0.571 27.213 27.740 0.073 0.000 2.257 599 C HN 0.237 nan 8.230 nan 0.000 0.645 600 D N 1.924 122.357 120.400 0.056 0.000 2.525 600 D HA -0.035 4.251 4.640 -0.590 0.000 0.235 600 D C 1.069 177.405 176.300 0.059 0.000 1.137 600 D CA 0.534 54.557 54.000 0.039 0.000 0.868 600 D CB 0.348 41.169 40.800 0.034 0.000 1.180 600 D HN 0.305 nan 8.370 nan 0.000 0.465 601 N N 0.490 119.214 118.700 0.041 0.000 2.223 601 N HA -0.149 4.237 4.740 -0.590 0.000 0.185 601 N C 1.237 176.772 175.510 0.041 0.000 1.016 601 N CA 0.979 54.056 53.050 0.044 0.000 0.863 601 N CB 0.115 38.622 38.487 0.034 0.000 0.983 601 N HN 0.369 nan 8.380 nan 0.000 0.429 602 S N -0.192 115.530 115.700 0.037 0.000 2.593 602 S HA 0.206 4.322 4.470 -0.590 0.000 0.217 602 S C 1.132 175.754 174.600 0.036 0.000 0.966 602 S CA -0.219 58.001 58.200 0.032 0.000 0.914 602 S CB 0.495 63.714 63.200 0.032 0.000 0.776 602 S HN 0.077 nan 8.310 nan 0.000 0.523 603 R N 0.325 120.862 120.500 0.061 0.000 2.893 603 R HA 0.401 4.387 4.340 -0.590 0.000 0.159 603 R C 0.864 177.204 176.300 0.067 0.000 1.366 603 R CA -0.474 55.681 56.100 0.092 0.000 0.929 603 R CB -1.069 29.340 30.300 0.182 0.000 1.796 603 R HN 0.297 nan 8.270 nan 0.000 0.464 604 Y N 1.626 122.039 120.300 0.190 0.000 2.509 604 Y HA -0.028 4.167 4.550 -0.592 0.000 0.293 604 Y C 0.741 176.714 175.900 0.123 0.000 1.133 604 Y CA 1.135 59.346 58.100 0.185 0.000 1.283 604 Y CB -0.222 38.420 38.460 0.303 0.000 1.001 604 Y HN 0.549 nan 8.280 nan 0.000 0.555 605 N N 1.063 119.902 118.700 0.231 0.000 2.688 605 N HA -0.225 4.161 4.740 -0.590 0.000 0.258 605 N C 0.352 175.945 175.510 0.139 0.000 1.016 605 N CA 0.421 53.559 53.050 0.147 0.000 0.747 605 N CB -1.032 37.512 38.487 0.096 0.000 0.895 605 N HN 0.639 nan 8.380 nan 0.000 0.543 606 I N -2.787 117.873 120.570 0.150 0.000 3.883 606 I HA 0.100 3.916 4.170 -0.590 0.000 0.326 606 I C 1.803 177.986 176.117 0.110 0.000 1.283 606 I CA -0.469 60.892 61.300 0.102 0.000 1.161 606 I CB -0.002 38.021 38.000 0.038 0.000 1.012 606 I HN 0.170 nan 8.210 nan 0.000 0.421 607 L N 1.172 122.482 121.223 0.147 0.000 1.990 607 L HA -0.190 3.796 4.340 -0.590 0.000 0.213 607 L C 2.722 179.753 176.870 0.269 0.000 1.072 607 L CA 1.828 56.787 54.840 0.199 0.000 0.755 607 L CB -0.527 41.631 42.059 0.165 0.000 0.889 607 L HN 0.357 nan 8.230 nan 0.000 0.432 608 E N -0.065 120.286 120.200 0.252 0.000 2.065 608 E HA -0.309 3.687 4.350 -0.590 0.000 0.201 608 E C 2.013 178.630 176.600 0.028 0.000 1.016 608 E CA 2.036 58.531 56.400 0.158 0.000 0.818 608 E CB -0.205 29.554 29.700 0.098 0.000 0.749 608 E HN 0.593 nan 8.360 nan 0.000 0.453 609 E N 0.193 120.402 120.200 0.014 0.000 2.077 609 E HA -0.155 3.840 4.350 -0.590 0.000 0.193 609 E C 2.246 178.790 176.600 -0.093 0.000 0.989 609 E CA 1.194 57.561 56.400 -0.055 0.000 0.800 609 E CB -0.000 29.671 29.700 -0.048 0.000 0.746 609 E HN 0.061 nan 8.360 nan 0.000 0.452 610 V N 1.316 121.222 119.914 -0.014 0.000 2.358 610 V HA -0.241 3.525 4.120 -0.590 0.000 0.246 610 V C 2.320 178.414 176.094 0.000 0.000 1.047 610 V CA 1.761 64.077 62.300 0.027 0.000 1.035 610 V CB -0.701 31.229 31.823 0.178 0.000 0.658 610 V HN 0.326 nan 8.190 nan 0.000 0.452 611 A N -0.367 122.496 122.820 0.072 0.000 1.933 611 A HA -0.244 3.722 4.320 -0.590 0.000 0.218 611 A C 2.300 179.799 177.584 -0.143 0.000 1.175 611 A CA 1.946 54.020 52.037 0.061 0.000 0.628 611 A CB -0.447 18.686 19.000 0.221 0.000 0.814 611 A HN 0.527 nan 8.150 nan 0.000 0.444 612 K N -0.330 119.944 120.400 -0.211 0.000 2.063 612 K HA -0.140 3.826 4.320 -0.590 0.000 0.208 612 K C 1.812 178.188 176.600 -0.374 0.000 1.048 612 K CA 1.436 57.559 56.287 -0.274 0.000 0.928 612 K CB -0.096 32.259 32.500 -0.242 0.000 0.713 612 K HN 0.260 nan 8.250 nan 0.000 0.442 613 K N 0.287 120.364 120.400 -0.538 0.000 2.217 613 K HA -0.021 3.945 4.320 -0.590 0.000 0.202 613 K C 1.791 177.792 176.600 -0.998 0.000 1.051 613 K CA 1.055 56.748 56.287 -0.990 0.000 0.952 613 K CB -0.028 31.475 32.500 -1.662 0.000 0.736 613 K HN 0.262 nan 8.250 nan 0.000 0.453 614 M N 0.248 119.512 119.600 -0.560 0.000 2.595 614 M HA -0.040 4.086 4.480 -0.590 0.000 0.248 614 M C -0.421 175.755 176.300 -0.206 0.000 1.119 614 M CA 0.281 55.405 55.300 -0.293 0.000 1.079 614 M CB -0.280 32.272 32.600 -0.079 0.000 1.472 614 M HN 0.054 nan 8.290 nan 0.000 0.501 615 D N 1.511 121.769 120.400 -0.236 0.000 2.689 615 D HA -0.154 4.132 4.640 -0.590 0.000 0.237 615 D C -0.841 175.394 176.300 -0.107 0.000 1.148 615 D CA 0.359 54.256 54.000 -0.171 0.000 0.656 615 D CB -0.659 40.051 40.800 -0.150 0.000 1.050 615 D HN 0.296 nan 8.370 nan 0.000 0.426 616 L N -0.206 120.961 121.223 -0.093 0.000 2.439 616 L HA 0.364 4.350 4.340 -0.590 0.000 0.259 616 L C 0.915 177.723 176.870 -0.103 0.000 1.129 616 L CA -0.733 54.088 54.840 -0.033 0.000 0.803 616 L CB 0.547 42.653 42.059 0.078 0.000 1.161 616 L HN 0.036 nan 8.230 nan 0.000 0.462 617 D N 1.310 121.681 120.400 -0.049 0.000 2.344 617 D HA 0.160 4.446 4.640 -0.590 0.000 0.253 617 D C 0.379 176.559 176.300 -0.199 0.000 1.255 617 D CA 0.310 54.256 54.000 -0.091 0.000 0.894 617 D CB 0.679 41.471 40.800 -0.012 0.000 1.067 617 D HN 0.346 nan 8.370 nan 0.000 0.492 618 M N 2.686 122.018 119.600 -0.447 0.000 2.453 618 M HA 0.174 4.300 4.480 -0.590 0.000 0.239 618 M C 1.630 177.710 176.300 -0.366 0.000 1.151 618 M CA -0.138 54.621 55.300 -0.902 0.000 0.989 618 M CB 0.443 32.340 32.600 -1.172 0.000 1.548 618 M HN 0.280 nan 8.290 nan 0.000 0.479 619 R N 1.554 121.960 120.500 -0.156 0.000 2.115 619 R HA -0.030 3.956 4.340 -0.590 0.000 0.226 619 R C -0.075 176.249 176.300 0.041 0.000 1.100 619 R CA 0.969 57.038 56.100 -0.052 0.000 0.980 619 R CB 0.116 30.393 30.300 -0.038 0.000 0.875 619 R HN 0.346 nan 8.270 nan 0.000 0.445 620 K N -1.179 119.289 120.400 0.113 0.000 2.464 620 K HA 0.214 4.180 4.320 -0.590 0.000 0.253 620 K C 0.409 177.169 176.600 0.267 0.000 0.933 620 K CA -0.468 55.913 56.287 0.156 0.000 0.801 620 K CB 1.743 34.300 32.500 0.096 0.000 1.271 620 K HN -0.178 nan 8.250 nan 0.000 0.430 621 T N -2.270 112.405 114.554 0.203 0.000 2.881 621 T HA -0.196 3.800 4.350 -0.590 0.000 0.270 621 T C 1.703 176.442 174.700 0.066 0.000 1.068 621 T CA 1.598 63.776 62.100 0.130 0.000 1.131 621 T CB -0.481 68.414 68.868 0.045 0.000 0.871 621 T HN 0.612 nan 8.240 nan 0.000 0.479 622 S N 1.843 117.590 115.700 0.078 0.000 2.603 622 S HA -0.021 4.095 4.470 -0.590 0.000 0.229 622 S C 2.071 176.712 174.600 0.069 0.000 0.972 622 S CA 0.664 58.895 58.200 0.052 0.000 0.935 622 S CB -0.799 62.427 63.200 0.043 0.000 0.769 622 S HN 0.760 nan 8.310 nan 0.000 0.536 623 S N 1.928 117.703 115.700 0.125 0.000 2.561 623 S HA 0.165 4.280 4.470 -0.590 0.000 0.225 623 S C 0.984 175.656 174.600 0.121 0.000 0.977 623 S CA 0.218 58.502 58.200 0.140 0.000 0.926 623 S CB -1.079 62.243 63.200 0.204 0.000 0.769 623 S HN 0.673 nan 8.310 nan 0.000 0.533 624 L N 0.701 121.955 121.223 0.053 0.000 3.737 624 L HA -0.187 3.799 4.340 -0.590 0.000 0.418 624 L C 1.658 178.518 176.870 -0.016 0.000 1.216 624 L CA 0.722 55.538 54.840 -0.040 0.000 0.915 624 L CB -2.644 39.405 42.059 -0.017 0.000 1.834 624 L HN 0.733 nan 8.230 nan 0.000 0.943 625 W N 0.193 121.507 121.300 0.023 0.000 2.363 625 W HA -0.135 4.170 4.660 -0.591 0.000 0.296 625 W C 1.741 178.280 176.519 0.034 0.000 1.212 625 W CA 1.317 58.677 57.345 0.025 0.000 1.260 625 W CB -0.703 28.763 29.460 0.011 0.000 1.131 625 W HN 0.267 nan 8.180 nan 0.000 0.530 626 K N 0.981 120.858 120.400 -0.871 0.000 2.097 626 K HA -0.171 3.795 4.320 -0.590 0.000 0.206 626 K C 1.483 177.935 176.600 -0.245 0.000 1.049 626 K CA 2.370 58.226 56.287 -0.717 0.000 0.933 626 K CB -0.317 31.633 32.500 -0.917 0.000 0.717 626 K HN 0.085 nan 8.250 nan 0.000 0.442 627 D N 0.439 120.723 120.400 -0.193 0.000 2.149 627 D HA -0.110 4.176 4.640 -0.590 0.000 0.201 627 D C 1.992 178.299 176.300 0.011 0.000 0.972 627 D CA 0.879 54.832 54.000 -0.079 0.000 0.835 627 D CB 0.075 40.833 40.800 -0.069 0.000 0.966 627 D HN 0.191 nan 8.370 nan 0.000 0.476 628 Q N 0.381 120.215 119.800 0.056 0.000 2.016 628 Q HA -0.083 3.903 4.340 -0.590 0.000 0.200 628 Q C 2.360 178.460 176.000 0.168 0.000 0.978 628 Q CA 1.321 57.198 55.803 0.123 0.000 0.833 628 Q CB -0.228 28.602 28.738 0.154 0.000 0.895 628 Q HN 0.285 nan 8.270 nan 0.000 0.427 629 A N 1.117 124.052 122.820 0.192 0.000 1.908 629 A HA -0.204 3.762 4.320 -0.590 0.000 0.218 629 A C 2.091 179.798 177.584 0.204 0.000 1.181 629 A CA 1.305 53.486 52.037 0.239 0.000 0.627 629 A CB -0.710 18.453 19.000 0.271 0.000 0.818 629 A HN 0.342 nan 8.150 nan 0.000 0.445 630 L N 0.012 121.306 121.223 0.119 0.000 2.012 630 L HA -0.150 3.836 4.340 -0.590 0.000 0.210 630 L C 2.422 179.351 176.870 0.098 0.000 1.073 630 L CA 2.121 57.011 54.840 0.084 0.000 0.748 630 L CB -0.564 41.500 42.059 0.008 0.000 0.891 630 L HN 0.174 nan 8.230 nan 0.000 0.431 631 V N -0.129 119.845 119.914 0.099 0.000 2.287 631 V HA -0.264 3.502 4.120 -0.590 0.000 0.248 631 V C 2.664 178.843 176.094 0.141 0.000 1.053 631 V CA 1.931 64.294 62.300 0.104 0.000 1.027 631 V CB -0.790 31.094 31.823 0.103 0.000 0.646 631 V HN 0.471 nan 8.190 nan 0.000 0.447 632 E N 0.011 120.340 120.200 0.215 0.000 2.077 632 E HA -0.184 3.812 4.350 -0.590 0.000 0.193 632 E C 2.156 178.909 176.600 0.255 0.000 0.989 632 E CA 1.425 58.008 56.400 0.306 0.000 0.800 632 E CB -0.417 29.540 29.700 0.428 0.000 0.746 632 E HN 0.591 nan 8.360 nan 0.000 0.452 633 I N 1.794 122.539 120.570 0.290 0.000 2.208 633 I HA -0.291 3.525 4.170 -0.590 0.000 0.245 633 I C 2.127 178.330 176.117 0.143 0.000 1.097 633 I CA 1.038 62.526 61.300 0.313 0.000 1.363 633 I CB -0.318 37.902 38.000 0.367 0.000 1.051 633 I HN 0.084 nan 8.210 nan 0.000 0.413 634 N N 0.665 119.417 118.700 0.087 0.000 2.270 634 N HA -0.075 4.311 4.740 -0.590 0.000 0.181 634 N C 2.001 177.499 175.510 -0.019 0.000 1.016 634 N CA 1.196 54.254 53.050 0.013 0.000 0.870 634 N CB 0.003 38.490 38.487 0.001 0.000 0.979 634 N HN 0.362 nan 8.380 nan 0.000 0.431 635 I N 1.425 121.975 120.570 -0.033 0.000 2.226 635 I HA -0.244 3.572 4.170 -0.590 0.000 0.245 635 I C 2.447 178.427 176.117 -0.228 0.000 1.100 635 I CA 0.867 62.086 61.300 -0.135 0.000 1.374 635 I CB -0.203 37.675 38.000 -0.202 0.000 1.057 635 I HN 0.062 nan 8.210 nan 0.000 0.413 636 A N 0.168 122.809 122.820 -0.298 0.000 1.902 636 A HA -0.143 3.822 4.320 -0.590 0.000 0.217 636 A C 2.421 179.960 177.584 -0.075 0.000 1.181 636 A CA 1.624 53.449 52.037 -0.354 0.000 0.623 636 A CB -0.914 17.632 19.000 -0.757 0.000 0.818 636 A HN 0.232 nan 8.150 nan 0.000 0.443 637 V N 0.146 120.047 119.914 -0.022 0.000 2.261 637 V HA -0.278 3.488 4.120 -0.590 0.000 0.246 637 V C 2.599 178.698 176.094 0.007 0.000 1.047 637 V CA 2.109 64.420 62.300 0.018 0.000 1.015 637 V CB -0.812 30.939 31.823 -0.120 0.000 0.642 637 V HN 0.579 nan 8.190 nan 0.000 0.446 638 L N -1.299 119.896 121.223 -0.047 0.000 2.042 638 L HA -0.235 3.751 4.340 -0.590 0.000 0.210 638 L C 2.500 179.401 176.870 0.052 0.000 1.076 638 L CA 2.175 57.002 54.840 -0.022 0.000 0.749 638 L CB -0.763 41.280 42.059 -0.026 0.000 0.893 638 L HN 0.432 nan 8.230 nan 0.000 0.432 639 Y N 0.462 120.710 120.300 -0.087 0.000 2.181 639 Y HA -0.271 3.925 4.550 -0.590 0.000 0.288 639 Y C 2.743 178.628 175.900 -0.025 0.000 1.146 639 Y CA 1.811 59.853 58.100 -0.097 0.000 1.164 639 Y CB -0.201 38.130 38.460 -0.214 0.000 0.982 639 Y HN 0.070 nan 8.280 nan 0.000 0.515 640 S N 0.158 115.857 115.700 -0.002 0.000 2.356 640 S HA -0.155 3.961 4.470 -0.590 0.000 0.223 640 S C 1.753 176.347 174.600 -0.010 0.000 1.032 640 S CA 1.457 59.640 58.200 -0.028 0.000 1.005 640 S CB -0.743 62.541 63.200 0.139 0.000 0.867 640 S HN 0.434 nan 8.310 nan 0.000 0.449 641 F N 2.056 121.951 119.950 -0.092 0.000 2.095 641 F HA -0.134 4.038 4.527 -0.591 0.000 0.298 641 F C 2.683 178.418 175.800 -0.108 0.000 1.104 641 F CA 1.233 59.195 58.000 -0.064 0.000 1.232 641 F CB -0.786 38.201 39.000 -0.022 0.000 0.987 641 F HN 0.221 nan 8.300 nan 0.000 0.475 642 Q N -0.729 119.099 119.800 0.046 0.000 2.084 642 Q HA -0.166 3.820 4.340 -0.590 0.000 0.202 642 Q C 2.333 178.239 176.000 -0.157 0.000 0.978 642 Q CA 1.866 57.632 55.803 -0.061 0.000 0.844 642 Q CB -0.396 28.299 28.738 -0.072 0.000 0.898 642 Q HN 0.260 nan 8.270 nan 0.000 0.426 643 S N 0.816 116.340 115.700 -0.293 0.000 2.423 643 S HA -0.093 4.023 4.470 -0.590 0.000 0.231 643 S C 0.818 175.300 174.600 -0.198 0.000 1.014 643 S CA 1.011 59.015 58.200 -0.326 0.000 0.965 643 S CB 0.009 62.870 63.200 -0.565 0.000 0.785 643 S HN 0.305 nan 8.310 nan 0.000 0.495 644 D N 0.445 120.741 120.400 -0.173 0.000 2.328 644 D HA 0.151 4.437 4.640 -0.590 0.000 0.221 644 D C 0.344 176.574 176.300 -0.118 0.000 1.072 644 D CA 0.153 54.067 54.000 -0.142 0.000 0.850 644 D CB -0.014 40.683 40.800 -0.173 0.000 0.922 644 D HN 0.037 nan 8.370 nan 0.000 0.516 645 K N -0.007 120.333 120.400 -0.101 0.000 3.148 645 K HA -0.148 3.818 4.320 -0.590 0.000 0.267 645 K C -1.322 175.240 176.600 -0.064 0.000 0.996 645 K CA 0.143 56.384 56.287 -0.076 0.000 0.737 645 K CB -1.674 30.782 32.500 -0.072 0.000 1.308 645 K HN -0.009 nan 8.250 nan 0.000 0.470 646 V N 1.783 121.669 119.914 -0.046 0.000 2.384 646 V HA 0.277 4.043 4.120 -0.590 0.000 0.287 646 V C 0.555 176.718 176.094 0.116 0.000 1.020 646 V CA -0.556 61.743 62.300 -0.001 0.000 0.850 646 V CB 1.758 33.500 31.823 -0.136 0.000 0.987 646 V HN 0.381 nan 8.190 nan 0.000 0.436 647 T N 6.564 121.140 114.554 0.038 0.000 2.891 647 T HA 0.290 4.286 4.350 -0.590 0.000 0.296 647 T C -0.245 174.519 174.700 0.106 0.000 1.025 647 T CA 0.989 63.044 62.100 -0.074 0.000 1.149 647 T CB -0.017 68.649 68.868 -0.337 0.000 1.007 647 T HN 0.575 nan 8.240 nan 0.000 0.528 648 I N 2.675 123.261 120.570 0.027 0.000 2.841 648 I HA 0.628 4.444 4.170 -0.590 0.000 0.298 648 I C -1.391 174.756 176.117 0.050 0.000 1.304 648 I CA -0.999 60.352 61.300 0.085 0.000 1.019 648 I CB 1.963 39.948 38.000 -0.026 0.000 1.282 648 I HN 0.443 nan 8.210 nan 0.000 0.432 649 V N 5.452 125.457 119.914 0.152 0.000 2.604 649 V HA 0.484 4.250 4.120 -0.590 0.000 0.305 649 V C -1.030 175.115 176.094 0.085 0.000 1.043 649 V CA -0.289 62.096 62.300 0.142 0.000 0.888 649 V CB 2.158 34.155 31.823 0.289 0.000 0.995 649 V HN 0.884 nan 8.190 nan 0.000 0.429 650 D N 3.888 124.314 120.400 0.044 0.000 2.344 650 D HA 0.162 4.448 4.640 -0.590 0.000 0.244 650 D C 1.269 177.557 176.300 -0.020 0.000 1.134 650 D CA 0.097 54.099 54.000 0.004 0.000 0.930 650 D CB 0.509 41.279 40.800 -0.050 0.000 1.175 650 D HN 0.738 nan 8.370 nan 0.000 0.437 651 H N 0.369 119.361 119.070 -0.131 0.000 2.456 651 H HA -0.150 4.052 4.556 -0.590 0.000 0.296 651 H C 0.949 176.177 175.328 -0.166 0.000 1.079 651 H CA 1.303 57.243 56.048 -0.179 0.000 1.322 651 H CB -0.558 29.046 29.762 -0.263 0.000 1.388 651 H HN 0.534 nan 8.280 nan 0.000 0.538 652 H N 0.803 119.686 119.070 -0.311 0.000 2.299 652 H HA -0.073 4.129 4.556 -0.590 0.000 0.302 652 H C 2.515 177.826 175.328 -0.029 0.000 1.078 652 H CA 1.417 57.373 56.048 -0.153 0.000 1.323 652 H CB -0.310 29.331 29.762 -0.202 0.000 1.381 652 H HN 0.389 nan 8.280 nan 0.000 0.498 653 S N 0.545 116.299 115.700 0.091 0.000 2.359 653 S HA -0.149 3.967 4.470 -0.590 0.000 0.224 653 S C 2.419 177.091 174.600 0.121 0.000 1.035 653 S CA 1.288 59.544 58.200 0.094 0.000 1.018 653 S CB -0.322 62.924 63.200 0.077 0.000 0.876 653 S HN 0.479 nan 8.310 nan 0.000 0.448 654 A N 0.809 123.701 122.820 0.120 0.000 1.877 654 A HA -0.075 3.891 4.320 -0.590 0.000 0.216 654 A C 2.503 180.190 177.584 0.171 0.000 1.186 654 A CA 2.417 54.544 52.037 0.151 0.000 0.620 654 A CB -1.640 17.439 19.000 0.132 0.000 0.822 654 A HN 0.791 nan 8.150 nan 0.000 0.443 655 T N -2.212 112.427 114.554 0.142 0.000 2.857 655 T HA -0.132 3.864 4.350 -0.590 0.000 0.266 655 T C 1.767 176.603 174.700 0.228 0.000 1.048 655 T CA 1.393 63.600 62.100 0.179 0.000 1.139 655 T CB -0.368 68.573 68.868 0.122 0.000 0.874 655 T HN 0.589 nan 8.240 nan 0.000 0.455 656 E N 1.631 121.937 120.200 0.177 0.000 2.058 656 E HA -0.228 3.768 4.350 -0.590 0.000 0.194 656 E C 2.463 179.158 176.600 0.157 0.000 0.997 656 E CA 1.804 58.297 56.400 0.154 0.000 0.801 656 E CB -0.291 29.480 29.700 0.118 0.000 0.746 656 E HN 0.736 nan 8.360 nan 0.000 0.450 657 S N -0.028 115.773 115.700 0.169 0.000 2.382 657 S HA -0.201 3.915 4.470 -0.590 0.000 0.228 657 S C 1.946 176.671 174.600 0.209 0.000 1.027 657 S CA 1.132 59.432 58.200 0.167 0.000 0.991 657 S CB -0.741 62.560 63.200 0.168 0.000 0.823 657 S HN 0.434 nan 8.310 nan 0.000 0.469 658 F N 2.162 122.185 119.950 0.122 0.000 2.186 658 F HA 0.076 4.249 4.527 -0.590 0.000 0.299 658 F C 1.975 177.872 175.800 0.161 0.000 1.090 658 F CA 0.854 58.947 58.000 0.155 0.000 1.307 658 F CB -0.218 38.856 39.000 0.124 0.000 1.019 658 F HN 0.130 nan 8.300 nan 0.000 0.489 659 I N 0.656 121.307 120.570 0.135 0.000 2.179 659 I HA -0.290 3.526 4.170 -0.590 0.000 0.242 659 I C 2.454 178.549 176.117 -0.037 0.000 1.088 659 I CA 1.419 62.742 61.300 0.038 0.000 1.357 659 I CB -1.308 36.763 38.000 0.119 0.000 1.051 659 I HN 0.192 nan 8.210 nan 0.000 0.409 660 K N -0.067 120.345 120.400 0.019 0.000 2.063 660 K HA -0.277 3.689 4.320 -0.590 0.000 0.208 660 K C 2.310 178.909 176.600 -0.002 0.000 1.048 660 K CA 1.779 58.077 56.287 0.018 0.000 0.928 660 K CB -0.226 32.305 32.500 0.053 0.000 0.713 660 K HN 0.301 nan 8.250 nan 0.000 0.442 661 H N 0.464 119.459 119.070 -0.125 0.000 2.321 661 H HA -0.051 4.151 4.556 -0.590 0.000 0.300 661 H C 2.034 177.223 175.328 -0.231 0.000 1.087 661 H CA 2.197 58.145 56.048 -0.166 0.000 1.319 661 H CB -0.109 29.546 29.762 -0.178 0.000 1.379 661 H HN 0.118 nan 8.280 nan 0.000 0.501 662 M N 0.125 119.417 119.600 -0.513 0.000 2.082 662 M HA -0.208 3.918 4.480 -0.590 0.000 0.258 662 M C 2.103 178.358 176.300 -0.074 0.000 1.069 662 M CA 2.237 57.318 55.300 -0.364 0.000 1.102 662 M CB -0.190 32.245 32.600 -0.276 0.000 1.336 662 M HN 0.465 nan 8.290 nan 0.000 0.404 663 E N -0.231 119.920 120.200 -0.080 0.000 2.204 663 E HA -0.162 3.834 4.350 -0.590 0.000 0.195 663 E C 1.682 178.274 176.600 -0.014 0.000 0.990 663 E CA 0.810 57.200 56.400 -0.017 0.000 0.821 663 E CB -0.169 29.510 29.700 -0.035 0.000 0.750 663 E HN 0.499 nan 8.360 nan 0.000 0.477 664 N N 0.967 119.623 118.700 -0.074 0.000 2.106 664 N HA -0.131 4.255 4.740 -0.590 0.000 0.188 664 N C 1.657 177.105 175.510 -0.104 0.000 1.029 664 N CA 0.885 53.898 53.050 -0.062 0.000 0.848 664 N CB -0.114 38.356 38.487 -0.029 0.000 1.007 664 N HN 0.155 nan 8.380 nan 0.000 0.423 665 E N 0.234 120.288 120.200 -0.244 0.000 2.110 665 E HA -0.150 3.846 4.350 -0.590 0.000 0.193 665 E C 1.881 178.328 176.600 -0.255 0.000 0.988 665 E CA 0.768 56.986 56.400 -0.303 0.000 0.804 665 E CB -0.387 29.009 29.700 -0.508 0.000 0.745 665 E HN 0.499 nan 8.360 nan 0.000 0.458 666 Y N 1.440 121.642 120.300 -0.164 0.000 2.163 666 Y HA -0.182 4.014 4.550 -0.590 0.000 0.288 666 Y C 2.625 178.470 175.900 -0.090 0.000 1.136 666 Y CA 2.005 60.039 58.100 -0.110 0.000 1.147 666 Y CB -0.072 38.332 38.460 -0.094 0.000 0.987 666 Y HN 0.094 nan 8.280 nan 0.000 0.509 667 R N -0.818 119.715 120.500 0.054 0.000 2.119 667 R HA -0.035 3.951 4.340 -0.590 0.000 0.222 667 R C 2.147 178.434 176.300 -0.021 0.000 1.088 667 R CA 1.411 57.520 56.100 0.015 0.000 0.984 667 R CB -1.278 29.029 30.300 0.013 0.000 0.884 667 R HN 0.475 nan 8.270 nan 0.000 0.447 668 C N -1.116 118.161 119.300 -0.040 0.000 2.590 668 C HA 0.384 4.490 4.460 -0.590 0.000 0.272 668 C C 2.176 177.127 174.990 -0.065 0.000 1.338 668 C CA -0.235 58.760 59.018 -0.038 0.000 1.746 668 C CB -0.198 27.534 27.740 -0.013 0.000 2.020 668 C HN 0.519 nan 8.230 nan 0.000 0.531 669 R N -0.209 120.222 120.500 -0.115 0.000 2.513 669 R HA 0.315 4.301 4.340 -0.590 0.000 0.245 669 R C 1.554 177.743 176.300 -0.184 0.000 0.908 669 R CA 0.925 56.938 56.100 -0.145 0.000 1.023 669 R CB 0.538 30.727 30.300 -0.184 0.000 1.338 669 R HN 0.640 nan 8.270 nan 0.000 0.575 670 G N -0.075 108.598 108.800 -0.211 0.000 2.157 670 G HA2 -0.157 3.449 3.960 -0.590 0.000 0.239 670 G HA3 -0.157 3.449 3.960 -0.590 0.000 0.239 670 G C 0.162 174.812 174.900 -0.417 0.000 0.982 670 G CA 0.023 44.980 45.100 -0.238 0.000 0.650 670 G HN 0.804 nan 8.290 nan 0.000 0.527 671 G N -2.297 106.083 108.800 -0.700 0.000 2.341 671 G HA2 0.533 4.139 3.960 -0.590 0.000 0.293 671 G HA3 0.533 4.139 3.960 -0.590 0.000 0.293 671 G C -0.923 173.514 174.900 -0.772 0.000 1.298 671 G CA 0.453 44.822 45.100 -1.217 0.000 0.868 671 G HN 1.887 nan 8.290 nan 0.000 0.540 672 C N 2.058 121.033 119.300 -0.542 0.000 2.887 672 C HA 0.691 4.797 4.460 -0.590 0.000 0.379 672 C C -2.562 172.335 174.990 -0.156 0.000 1.064 672 C CA -1.162 57.698 59.018 -0.263 0.000 1.282 672 C CB 0.983 28.578 27.740 -0.243 0.000 1.749 672 C HN 0.698 nan 8.230 nan 0.000 0.489 673 P HA 0.418 nan 4.420 nan 0.000 0.267 673 P C -0.644 176.553 177.300 -0.172 0.000 1.205 673 P CA 0.581 63.295 63.100 -0.643 0.000 0.765 673 P CB 1.082 32.239 31.700 -0.906 0.000 0.828 674 A N 2.417 125.209 122.820 -0.047 0.000 2.488 674 A HA 0.415 4.381 4.320 -0.590 0.000 0.295 674 A C -1.207 176.446 177.584 0.116 0.000 1.045 674 A CA -0.546 51.563 52.037 0.119 0.000 0.703 674 A CB 1.270 20.478 19.000 0.347 0.000 1.271 674 A HN 0.442 nan 8.150 nan 0.000 0.400 675 D N 1.997 122.459 120.400 0.103 0.000 2.443 675 D HA 0.161 4.447 4.640 -0.590 0.000 0.221 675 D C 0.713 177.161 176.300 0.246 0.000 1.097 675 D CA -0.478 53.614 54.000 0.153 0.000 0.865 675 D CB 0.409 41.257 40.800 0.080 0.000 1.034 675 D HN 0.600 nan 8.370 nan 0.000 0.511 676 W N 4.082 125.428 121.300 0.078 0.000 2.342 676 W HA -0.214 4.092 4.660 -0.590 0.000 0.297 676 W C 1.580 178.142 176.519 0.072 0.000 1.213 676 W CA 0.955 58.334 57.345 0.057 0.000 1.251 676 W CB 0.119 29.590 29.460 0.019 0.000 1.136 676 W HN 0.296 nan 8.180 nan 0.000 0.526 677 V N -0.254 119.969 119.914 0.515 0.000 2.392 677 V HA -0.326 3.440 4.120 -0.590 0.000 0.249 677 V C 1.611 177.832 176.094 0.212 0.000 1.059 677 V CA 2.138 64.680 62.300 0.402 0.000 1.051 677 V CB -0.973 31.083 31.823 0.387 0.000 0.658 677 V HN 0.305 nan 8.190 nan 0.000 0.455 678 W N -1.178 120.130 121.300 0.014 0.000 2.576 678 W HA 0.173 4.478 4.660 -0.591 0.000 0.275 678 W C 2.237 178.672 176.519 -0.141 0.000 1.241 678 W CA 0.155 57.474 57.345 -0.043 0.000 1.328 678 W CB -0.126 29.329 29.460 -0.008 0.000 1.092 678 W HN 0.084 nan 8.180 nan 0.000 0.586 679 I N -0.074 120.494 120.570 -0.003 0.000 2.315 679 I HA -0.102 3.714 4.170 -0.590 0.000 0.248 679 I C 0.655 176.590 176.117 -0.303 0.000 1.117 679 I CA 0.848 62.017 61.300 -0.219 0.000 1.404 679 I CB -1.605 36.192 38.000 -0.339 0.000 1.071 679 I HN -0.407 nan 8.210 nan 0.000 0.419 680 V N 3.959 123.604 119.914 -0.447 0.000 2.485 680 V HA 0.065 3.831 4.120 -0.590 0.000 0.287 680 V C -1.866 174.054 176.094 -0.290 0.000 1.022 680 V CA -1.030 60.983 62.300 -0.478 0.000 1.067 680 V CB -0.053 31.233 31.823 -0.895 0.000 0.967 680 V HN 0.129 nan 8.190 nan 0.000 0.479 681 P HA 0.088 nan 4.420 nan 0.000 0.267 681 P C -1.885 175.281 177.300 -0.223 0.000 1.201 681 P CA -0.921 62.053 63.100 -0.209 0.000 0.775 681 P CB 0.055 31.635 31.700 -0.199 0.000 0.854 682 P HA 0.035 nan 4.420 nan 0.000 0.249 682 P C -0.090 177.094 177.300 -0.195 0.000 1.241 682 P CA 0.936 63.914 63.100 -0.204 0.000 0.781 682 P CB 0.008 31.583 31.700 -0.208 0.000 1.088 683 M N -4.698 114.750 119.600 -0.254 0.000 2.550 683 M HA 0.542 4.668 4.480 -0.590 0.000 0.292 683 M C -0.199 175.981 176.300 -0.200 0.000 1.221 683 M CA -0.653 54.513 55.300 -0.224 0.000 0.873 683 M CB 1.964 34.410 32.600 -0.257 0.000 1.727 683 M HN -0.378 nan 8.290 nan 0.000 0.459 684 S N 0.596 116.233 115.700 -0.105 0.000 3.533 684 S HA -0.185 3.931 4.470 -0.590 0.000 0.347 684 S C 1.140 175.710 174.600 -0.051 0.000 1.101 684 S CA 0.887 59.066 58.200 -0.034 0.000 1.009 684 S CB -1.933 61.322 63.200 0.092 0.000 0.916 684 S HN 1.217 nan 8.310 nan 0.000 0.496 685 G N 2.232 110.969 108.800 -0.105 0.000 2.681 685 G HA2 -0.368 3.238 3.960 -0.590 0.000 0.220 685 G HA3 -0.368 3.238 3.960 -0.590 0.000 0.220 685 G C 1.485 176.259 174.900 -0.210 0.000 1.210 685 G CA 1.752 46.798 45.100 -0.091 0.000 0.783 685 G HN 1.310 nan 8.290 nan 0.000 0.609 686 S N 0.669 115.985 115.700 -0.640 0.000 2.515 686 S HA 0.045 4.161 4.470 -0.590 0.000 0.231 686 S C 2.153 176.702 174.600 -0.084 0.000 0.987 686 S CA 0.963 58.636 58.200 -0.879 0.000 0.936 686 S CB -0.390 62.079 63.200 -1.219 0.000 0.766 686 S HN 0.793 nan 8.310 nan 0.000 0.528 687 I N 0.838 121.411 120.570 0.004 0.000 3.812 687 I HA 0.256 4.072 4.170 -0.590 0.000 0.320 687 I C 0.429 176.681 176.117 0.226 0.000 1.276 687 I CA -0.236 61.147 61.300 0.138 0.000 1.164 687 I CB -0.566 37.504 38.000 0.116 0.000 1.009 687 I HN 0.230 nan 8.210 nan 0.000 0.431 688 T N -1.738 112.950 114.554 0.222 0.000 2.895 688 T HA 0.479 4.475 4.350 -0.590 0.000 0.283 688 T C -1.690 173.190 174.700 0.300 0.000 1.014 688 T CA -1.917 60.329 62.100 0.243 0.000 1.037 688 T CB 1.744 70.709 68.868 0.162 0.000 1.006 688 T HN -0.095 nan 8.240 nan 0.000 0.468 689 P HA -0.022 nan 4.420 nan 0.000 0.225 689 P C 1.819 179.327 177.300 0.347 0.000 1.156 689 P CA 0.644 63.939 63.100 0.324 0.000 0.787 689 P CB -0.348 31.482 31.700 0.216 0.000 0.802 690 V N -3.521 116.544 119.914 0.251 0.000 2.490 690 V HA -0.216 3.550 4.120 -0.590 0.000 0.250 690 V C 2.309 178.485 176.094 0.136 0.000 1.061 690 V CA 1.256 63.663 62.300 0.179 0.000 1.064 690 V CB -2.260 29.590 31.823 0.045 0.000 0.670 690 V HN -0.112 nan 8.190 nan 0.000 0.461 691 F N 1.916 121.852 119.950 -0.023 0.000 2.154 691 F HA -0.194 3.979 4.527 -0.590 0.000 0.301 691 F C 2.479 178.409 175.800 0.218 0.000 1.087 691 F CA 2.384 60.373 58.000 -0.019 0.000 1.274 691 F CB -0.282 38.593 39.000 -0.209 0.000 1.009 691 F HN 0.299 nan 8.300 nan 0.000 0.485 692 H N -1.308 118.068 119.070 0.511 0.000 2.539 692 H HA 0.095 4.297 4.556 -0.590 0.000 0.269 692 H C 0.336 175.903 175.328 0.398 0.000 0.980 692 H CA 0.159 56.471 56.048 0.441 0.000 1.152 692 H CB -0.102 29.905 29.762 0.408 0.000 1.407 692 H HN 0.234 nan 8.280 nan 0.000 0.564 693 Q N 2.200 122.277 119.800 0.462 0.000 2.331 693 Q HA 0.128 4.114 4.340 -0.590 0.000 0.257 693 Q C -0.556 175.679 176.000 0.391 0.000 0.957 693 Q CA -0.337 55.686 55.803 0.367 0.000 0.923 693 Q CB 0.615 29.538 28.738 0.309 0.000 1.212 693 Q HN 0.248 nan 8.270 nan 0.000 0.443 694 E N 3.501 123.878 120.200 0.296 0.000 2.413 694 E HA 0.176 4.172 4.350 -0.590 0.000 0.263 694 E C -0.508 176.227 176.600 0.224 0.000 1.015 694 E CA 0.439 56.972 56.400 0.221 0.000 0.916 694 E CB 0.723 30.531 29.700 0.180 0.000 0.947 694 E HN 0.592 nan 8.360 nan 0.000 0.440 695 M N 2.516 122.257 119.600 0.235 0.000 2.501 695 M HA 0.375 4.501 4.480 -0.590 0.000 0.293 695 M C -1.107 175.313 176.300 0.200 0.000 1.192 695 M CA -0.631 54.823 55.300 0.258 0.000 0.886 695 M CB 1.771 34.575 32.600 0.340 0.000 1.710 695 M HN 0.236 nan 8.290 nan 0.000 0.457 696 L N 2.007 123.362 121.223 0.220 0.000 2.307 696 L HA 0.507 4.493 4.340 -0.590 0.000 0.284 696 L C -0.349 176.623 176.870 0.171 0.000 1.023 696 L CA -0.412 54.562 54.840 0.222 0.000 0.810 696 L CB 1.451 43.693 42.059 0.304 0.000 1.231 696 L HN 0.700 nan 8.230 nan 0.000 0.423 697 N N 2.965 121.755 118.700 0.150 0.000 2.408 697 N HA 0.528 4.914 4.740 -0.590 0.000 0.280 697 N C -1.690 173.908 175.510 0.146 0.000 1.002 697 N CA -0.397 52.676 53.050 0.039 0.000 0.907 697 N CB 1.268 39.788 38.487 0.055 0.000 1.161 697 N HN 0.496 nan 8.380 nan 0.000 0.488 698 Y N 0.131 120.458 120.300 0.045 0.000 2.656 698 Y HA 0.489 4.685 4.550 -0.590 0.000 0.334 698 Y C -1.324 174.589 175.900 0.023 0.000 1.179 698 Y CA -1.346 56.777 58.100 0.039 0.000 1.050 698 Y CB 0.845 39.341 38.460 0.059 0.000 1.308 698 Y HN 0.181 nan 8.280 nan 0.000 0.456 699 R N 2.454 123.072 120.500 0.197 0.000 2.265 699 R HA 0.618 4.604 4.340 -0.590 0.000 0.328 699 R C -1.385 174.987 176.300 0.120 0.000 0.969 699 R CA -0.633 55.519 56.100 0.087 0.000 0.832 699 R CB 1.475 31.809 30.300 0.057 0.000 1.139 699 R HN 0.686 nan 8.270 nan 0.000 0.457 700 L N 0.943 122.211 121.223 0.073 0.000 2.334 700 L HA 0.534 4.520 4.340 -0.590 0.000 0.270 700 L C 0.533 177.417 176.870 0.023 0.000 1.018 700 L CA -0.748 54.134 54.840 0.071 0.000 0.811 700 L CB 2.048 44.148 42.059 0.069 0.000 1.271 700 L HN 0.434 nan 8.230 nan 0.000 0.443 701 T N 1.032 115.609 114.554 0.037 0.000 2.885 701 T HA 0.528 4.524 4.350 -0.590 0.000 0.285 701 T C -2.583 172.162 174.700 0.075 0.000 1.019 701 T CA -1.727 60.388 62.100 0.026 0.000 1.010 701 T CB 1.809 70.697 68.868 0.032 0.000 1.022 701 T HN 0.232 nan 8.240 nan 0.000 0.466 702 P HA 0.235 nan 4.420 nan 0.000 0.268 702 P C -1.203 176.009 177.300 -0.147 0.000 1.208 702 P CA -0.122 62.943 63.100 -0.059 0.000 0.777 702 P CB 0.436 32.093 31.700 -0.071 0.000 0.875 703 S N 0.480 116.043 115.700 -0.228 0.000 2.588 703 S HA 0.662 4.778 4.470 -0.590 0.000 0.275 703 S C -1.120 173.242 174.600 -0.397 0.000 1.130 703 S CA -0.848 57.202 58.200 -0.250 0.000 0.855 703 S CB 0.781 63.912 63.200 -0.114 0.000 1.116 703 S HN 0.123 nan 8.310 nan 0.000 0.472 704 F N 1.402 121.280 119.950 -0.120 0.000 2.404 704 F HA 0.575 4.747 4.527 -0.591 0.000 0.345 704 F C 0.990 176.681 175.800 -0.182 0.000 1.110 704 F CA -0.258 57.664 58.000 -0.131 0.000 1.130 704 F CB 1.063 39.960 39.000 -0.172 0.000 1.129 704 F HN 0.476 nan 8.300 nan 0.000 0.500 705 E N 2.133 122.344 120.200 0.020 0.000 2.299 705 E HA 0.286 4.282 4.350 -0.590 0.000 0.265 705 E C -1.178 175.355 176.600 -0.110 0.000 0.911 705 E CA -0.919 55.426 56.400 -0.092 0.000 0.789 705 E CB 2.013 31.707 29.700 -0.011 0.000 1.246 705 E HN 0.480 nan 8.360 nan 0.000 0.427 706 Y N 0.904 121.222 120.300 0.031 0.000 2.314 706 Y HA 0.138 4.333 4.550 -0.591 0.000 0.334 706 Y C 1.086 176.984 175.900 -0.004 0.000 1.266 706 Y CA -0.048 58.057 58.100 0.009 0.000 1.391 706 Y CB 0.902 39.354 38.460 -0.013 0.000 1.306 706 Y HN 0.293 nan 8.280 nan 0.000 0.558 707 Q N 1.645 121.542 119.800 0.160 0.000 2.462 707 Q HA 0.558 4.544 4.340 -0.590 0.000 0.285 707 Q C -3.094 172.882 176.000 -0.039 0.000 1.035 707 Q CA -2.330 53.500 55.803 0.044 0.000 0.799 707 Q CB 2.084 30.837 28.738 0.025 0.000 1.452 707 Q HN 0.317 nan 8.270 nan 0.000 0.404 708 P HA 0.132 nan 4.420 nan 0.000 0.274 708 P C -0.763 176.336 177.300 -0.334 0.000 1.231 708 P CA -0.169 62.818 63.100 -0.188 0.000 0.790 708 P CB 0.467 32.068 31.700 -0.164 0.000 0.951 709 D N 2.630 122.711 120.400 -0.531 0.000 2.488 709 D HA -0.014 4.272 4.640 -0.590 0.000 0.238 709 D C -1.344 174.361 176.300 -0.991 0.000 1.138 709 D CA -0.751 52.650 54.000 -0.997 0.000 0.873 709 D CB 0.163 39.925 40.800 -1.731 0.000 1.183 709 D HN 0.230 nan 8.370 nan 0.000 0.458 710 P HA -0.103 nan 4.420 nan 0.000 0.218 710 P C 1.313 178.175 177.300 -0.730 0.000 1.149 710 P CA 0.972 63.538 63.100 -0.890 0.000 0.817 710 P CB -0.078 30.736 31.700 -1.477 0.000 0.785 711 W N -0.270 120.621 121.300 -0.682 0.000 2.465 711 W HA 0.024 4.327 4.660 -0.595 0.000 0.268 711 W C 1.284 177.798 176.519 -0.008 0.000 1.242 711 W CA 0.444 57.669 57.345 -0.200 0.000 1.248 711 W CB -2.079 27.405 29.460 0.040 0.000 1.118 711 W HN -0.155 nan 8.180 nan 0.000 0.587 712 N N 0.265 118.838 118.700 -0.212 0.000 2.457 712 N HA -0.038 4.348 4.740 -0.590 0.000 0.180 712 N C 1.170 176.648 175.510 -0.053 0.000 1.050 712 N CA 1.732 54.721 53.050 -0.102 0.000 0.906 712 N CB -0.141 38.221 38.487 -0.209 0.000 0.968 712 N HN 0.276 nan 8.380 nan 0.000 0.445 713 T N -1.240 113.280 114.554 -0.058 0.000 3.085 713 T HA -0.007 3.989 4.350 -0.590 0.000 0.241 713 T C 0.279 175.046 174.700 0.112 0.000 0.988 713 T CA -0.217 61.878 62.100 -0.007 0.000 1.117 713 T CB 0.025 68.852 68.868 -0.069 0.000 0.978 713 T HN 0.194 nan 8.240 nan 0.000 0.454 714 H N 2.331 121.462 119.070 0.101 0.000 3.115 714 H HA 0.162 4.367 4.556 -0.585 0.000 0.324 714 H C -0.648 174.889 175.328 0.350 0.000 1.007 714 H CA 0.118 56.323 56.048 0.261 0.000 1.385 714 H CB 0.215 30.266 29.762 0.481 0.000 1.351 714 H HN -0.058 nan 8.280 nan 0.000 0.592 715 V N 6.786 126.519 119.914 -0.301 0.000 2.364 715 V HA 0.084 3.850 4.120 -0.590 0.000 0.272 715 V C 0.077 175.983 176.094 -0.314 0.000 1.036 715 V CA -0.829 61.365 62.300 -0.177 0.000 0.880 715 V CB -0.017 31.740 31.823 -0.110 0.000 0.991 715 V HN 0.666 nan 8.190 nan 0.000 0.460 716 W N 0.000 121.147 121.300 -0.255 0.000 2.388 716 W HA 0.000 4.316 4.660 -0.573 0.000 0.303 716 W CA 0.000 57.298 57.345 -0.078 0.000 1.226 716 W CB 0.000 29.500 29.460 0.066 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535