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 3jx2_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE 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 0.000 176.641 176.300 0.568 0.000 0.893 299 R CA 0.000 56.280 56.100 0.300 0.000 0.921 299 R CB 0.000 30.407 30.300 0.178 0.000 0.687 300 F N 2.488 122.509 119.950 0.119 0.000 2.411 300 F HA 0.562 4.850 4.527 -0.399 0.000 0.352 300 F C -0.346 175.509 175.800 0.092 0.000 1.123 300 F CA -1.033 57.044 58.000 0.129 0.000 1.044 300 F CB 1.540 40.574 39.000 0.057 0.000 1.135 300 F HN -0.038 nan 8.300 nan 0.000 0.461 301 L N 3.796 125.144 121.223 0.207 0.000 2.346 301 L HA 0.522 4.622 4.340 -0.399 0.000 0.274 301 L C -0.354 176.557 176.870 0.069 0.000 1.007 301 L CA -0.958 53.920 54.840 0.062 0.000 0.818 301 L CB 2.235 44.216 42.059 -0.130 0.000 1.284 301 L HN 0.467 nan 8.230 nan 0.000 0.424 302 K N 1.855 122.279 120.400 0.041 0.000 2.138 302 K HA 0.630 4.711 4.320 -0.399 0.000 0.263 302 K C -0.952 175.643 176.600 -0.008 0.000 0.965 302 K CA -0.625 55.668 56.287 0.011 0.000 0.868 302 K CB 2.309 34.807 32.500 -0.004 0.000 1.083 302 K HN 0.398 nan 8.250 nan 0.000 0.443 303 V N -0.612 119.268 119.914 -0.058 0.000 2.656 303 V HA 0.568 4.448 4.120 -0.399 0.000 0.307 303 V C -0.907 175.110 176.094 -0.128 0.000 1.051 303 V CA -0.873 61.390 62.300 -0.061 0.000 0.893 303 V CB 1.614 33.412 31.823 -0.041 0.000 0.999 303 V HN 0.751 nan 8.190 nan 0.000 0.426 304 K N 3.652 123.981 120.400 -0.120 0.000 2.259 304 K HA 0.450 4.531 4.320 -0.399 0.000 0.252 304 K C -0.743 175.742 176.600 -0.191 0.000 0.936 304 K CA -0.710 55.421 56.287 -0.259 0.000 0.810 304 K CB 1.733 33.925 32.500 -0.514 0.000 1.143 304 K HN 0.918 nan 8.250 nan 0.000 0.427 305 N N 3.752 122.348 118.700 -0.174 0.000 2.422 305 N HA 0.084 4.585 4.740 -0.399 0.000 0.266 305 N C -0.291 175.179 175.510 -0.068 0.000 1.007 305 N CA -0.253 52.791 53.050 -0.009 0.000 0.941 305 N CB 0.515 39.017 38.487 0.026 0.000 1.115 305 N HN 0.670 nan 8.380 nan 0.000 0.492 306 W N 1.941 123.321 121.300 0.135 0.000 3.047 306 W HA 0.163 4.583 4.660 -0.400 0.000 0.250 306 W C 2.042 178.619 176.519 0.098 0.000 1.314 306 W CA -0.212 57.206 57.345 0.122 0.000 1.540 306 W CB 0.383 29.935 29.460 0.154 0.000 1.127 306 W HN 0.658 nan 8.180 nan 0.000 0.679 307 E N -0.148 120.192 120.200 0.233 0.000 2.166 307 E HA -0.104 4.007 4.350 -0.399 0.000 0.192 307 E C 1.740 178.358 176.600 0.030 0.000 0.967 307 E CA 1.681 58.115 56.400 0.056 0.000 0.840 307 E CB 0.153 29.802 29.700 -0.086 0.000 0.795 307 E HN 0.214 nan 8.360 nan 0.000 0.470 308 T N -2.491 112.078 114.554 0.026 0.000 3.023 308 T HA 0.111 4.221 4.350 -0.399 0.000 0.253 308 T C 0.423 175.098 174.700 -0.042 0.000 1.038 308 T CA 0.350 62.446 62.100 -0.007 0.000 0.962 308 T CB 0.328 69.193 68.868 -0.005 0.000 1.018 308 T HN 0.001 nan 8.240 nan 0.000 0.521 309 D N 0.306 120.657 120.400 -0.080 0.000 3.006 309 D HA -0.134 4.266 4.640 -0.399 0.000 0.208 309 D C -0.012 176.196 176.300 -0.154 0.000 1.116 309 D CA 0.624 54.532 54.000 -0.153 0.000 0.998 309 D CB -1.888 38.844 40.800 -0.114 0.000 1.124 309 D HN 0.450 nan 8.370 nan 0.000 0.413 310 V N 1.164 121.010 119.914 -0.114 0.000 2.493 310 V HA 0.082 3.962 4.120 -0.399 0.000 0.292 310 V C 0.926 176.928 176.094 -0.152 0.000 1.016 310 V CA 0.084 62.317 62.300 -0.111 0.000 1.097 310 V CB 1.273 33.047 31.823 -0.082 0.000 0.947 310 V HN -0.038 nan 8.190 nan 0.000 0.479 311 V N 7.069 126.894 119.914 -0.148 0.000 2.459 311 V HA 0.534 4.414 4.120 -0.399 0.000 0.295 311 V C -0.086 175.913 176.094 -0.158 0.000 1.029 311 V CA -0.596 61.607 62.300 -0.162 0.000 0.874 311 V CB 1.615 33.354 31.823 -0.141 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.438 312 L N 3.207 124.298 121.223 -0.220 0.000 2.362 312 L HA 0.631 4.731 4.340 -0.399 0.000 0.271 312 L C -0.002 176.784 176.870 -0.141 0.000 1.002 312 L CA -0.406 54.269 54.840 -0.276 0.000 0.818 312 L CB 2.466 44.089 42.059 -0.727 0.000 1.298 312 L HN 0.576 nan 8.230 nan 0.000 0.420 313 T N 0.366 114.931 114.554 0.018 0.000 2.767 313 T HA 0.181 4.292 4.350 -0.399 0.000 0.284 313 T C -0.609 174.235 174.700 0.240 0.000 0.973 313 T CA -0.420 61.740 62.100 0.100 0.000 0.996 313 T CB 1.197 70.109 68.868 0.073 0.000 0.927 313 T HN 0.417 nan 8.240 nan 0.000 0.456 314 D N 2.328 122.875 120.400 0.245 0.000 2.274 314 D HA 0.209 4.610 4.640 -0.399 0.000 0.239 314 D C 0.838 177.149 176.300 0.019 0.000 1.104 314 D CA -0.331 53.810 54.000 0.236 0.000 0.840 314 D CB 1.494 42.489 40.800 0.326 0.000 1.100 314 D HN 0.625 nan 8.370 nan 0.000 0.477 315 T N 1.042 115.490 114.554 -0.177 0.000 2.959 315 T HA -0.019 4.091 4.350 -0.399 0.000 0.254 315 T C 1.766 176.245 174.700 -0.367 0.000 1.003 315 T CA -0.259 61.594 62.100 -0.411 0.000 0.950 315 T CB 0.148 68.669 68.868 -0.580 0.000 1.090 315 T HN 0.245 nan 8.240 nan 0.000 0.503 316 L N 2.924 123.999 121.223 -0.247 0.000 2.201 316 L HA -0.000 4.100 4.340 -0.399 0.000 0.212 316 L C 2.560 179.239 176.870 -0.319 0.000 1.105 316 L CA 1.597 56.314 54.840 -0.206 0.000 0.775 316 L CB -0.827 41.177 42.059 -0.092 0.000 0.913 316 L HN 0.556 nan 8.230 nan 0.000 0.440 317 H N -0.957 117.731 119.070 -0.637 0.000 2.456 317 H HA -0.149 4.168 4.556 -0.400 0.000 0.296 317 H C 1.789 176.831 175.328 -0.477 0.000 1.079 317 H CA 1.605 56.999 56.048 -1.091 0.000 1.322 317 H CB -0.646 28.439 29.762 -1.128 0.000 1.388 317 H HN 0.440 nan 8.280 nan 0.000 0.538 318 L N 0.429 121.126 121.223 -0.877 0.000 2.465 318 L HA -0.038 4.062 4.340 -0.399 0.000 0.224 318 L C 2.167 178.884 176.870 -0.256 0.000 1.145 318 L CA 0.815 55.336 54.840 -0.532 0.000 0.834 318 L CB -0.111 41.663 42.059 -0.477 0.000 0.944 318 L HN 0.150 nan 8.230 nan 0.000 0.451 319 K N -0.182 120.088 120.400 -0.216 0.000 2.400 319 K HA 0.037 4.117 4.320 -0.399 0.000 0.194 319 K C 1.060 177.637 176.600 -0.038 0.000 1.033 319 K CA 0.049 56.276 56.287 -0.099 0.000 1.021 319 K CB 0.191 32.650 32.500 -0.070 0.000 0.808 319 K HN 0.260 nan 8.250 nan 0.000 0.505 320 S N 0.243 115.922 115.700 -0.035 0.000 2.558 320 S HA -0.010 4.220 4.470 -0.399 0.000 0.288 320 S C 0.775 175.397 174.600 0.037 0.000 1.318 320 S CA -0.045 58.192 58.200 0.061 0.000 1.056 320 S CB 1.075 64.346 63.200 0.118 0.000 0.853 320 S HN 0.142 nan 8.310 nan 0.000 0.505 321 T N 3.296 117.880 114.554 0.050 0.000 3.205 321 T HA 0.256 4.367 4.350 -0.399 0.000 0.238 321 T C 0.730 175.454 174.700 0.039 0.000 0.974 321 T CA -0.288 61.833 62.100 0.035 0.000 1.246 321 T CB -0.459 68.427 68.868 0.029 0.000 1.007 321 T HN 0.548 nan 8.240 nan 0.000 0.414 322 L N 1.993 123.242 121.223 0.042 0.000 2.492 322 L HA 0.202 4.302 4.340 -0.399 0.000 0.280 322 L C 0.503 177.402 176.870 0.049 0.000 1.240 322 L CA -0.008 54.855 54.840 0.038 0.000 0.831 322 L CB 0.131 42.208 42.059 0.029 0.000 1.100 322 L HN 0.278 nan 8.230 nan 0.000 0.505 323 E N -0.566 119.659 120.200 0.042 0.000 2.318 323 E HA 0.119 4.229 4.350 -0.399 0.000 0.265 323 E C 0.619 177.249 176.600 0.050 0.000 1.069 323 E CA 0.080 56.508 56.400 0.046 0.000 0.893 323 E CB 1.216 30.939 29.700 0.039 0.000 1.076 323 E HN 0.697 nan 8.360 nan 0.000 0.414 324 T N -1.387 113.200 114.554 0.056 0.000 3.051 324 T HA 0.236 4.346 4.350 -0.399 0.000 0.255 324 T C 1.424 176.155 174.700 0.052 0.000 1.085 324 T CA 0.326 62.461 62.100 0.058 0.000 1.109 324 T CB 0.243 69.152 68.868 0.069 0.000 0.921 324 T HN 0.735 nan 8.240 nan 0.000 0.488 325 G N 0.523 109.352 108.800 0.049 0.000 2.284 325 G HA2 -0.264 3.457 3.960 -0.399 0.000 0.230 325 G HA3 -0.264 3.457 3.960 -0.399 0.000 0.230 325 G C 0.396 175.325 174.900 0.048 0.000 1.021 325 G CA -0.175 44.954 45.100 0.048 0.000 0.619 325 G HN 0.737 nan 8.290 nan 0.000 0.510 326 C N 1.691 121.020 119.300 0.049 0.000 2.500 326 C HA 0.821 5.041 4.460 -0.399 0.000 0.367 326 C C 1.213 176.228 174.990 0.041 0.000 1.283 326 C CA 0.730 59.774 59.018 0.044 0.000 2.456 326 C CB 0.892 28.657 27.740 0.041 0.000 2.457 326 C HN 1.058 nan 8.230 nan 0.000 0.632 327 T N -1.312 113.264 114.554 0.037 0.000 2.669 327 T HA 0.394 4.504 4.350 -0.399 0.000 0.283 327 T C 0.384 175.075 174.700 -0.015 0.000 1.019 327 T CA -0.463 61.653 62.100 0.027 0.000 1.039 327 T CB 0.836 69.743 68.868 0.064 0.000 1.374 327 T HN 0.518 nan 8.240 nan 0.000 0.523 328 E N -0.092 120.057 120.200 -0.085 0.000 2.204 328 E HA -0.029 4.082 4.350 -0.399 0.000 0.194 328 E C 1.772 178.226 176.600 -0.243 0.000 0.989 328 E CA 1.240 57.523 56.400 -0.195 0.000 0.824 328 E CB -0.262 29.251 29.700 -0.311 0.000 0.756 328 E HN 0.580 nan 8.360 nan 0.000 0.477 329 H N -0.838 118.239 119.070 0.010 0.000 2.497 329 H HA 0.343 4.659 4.556 -0.399 0.000 0.282 329 H C 0.322 175.655 175.328 0.008 0.000 1.003 329 H CA 0.420 56.473 56.048 0.008 0.000 1.307 329 H CB 0.737 30.505 29.762 0.009 0.000 1.437 329 H HN 0.124 nan 8.280 nan 0.000 0.544 330 I N 0.336 120.971 120.570 0.110 0.000 2.607 330 I HA 0.170 4.101 4.170 -0.399 0.000 0.290 330 I C -1.070 175.075 176.117 0.046 0.000 1.129 330 I CA -0.665 60.678 61.300 0.072 0.000 1.042 330 I CB 2.044 40.087 38.000 0.072 0.000 1.242 330 I HN 0.007 nan 8.210 nan 0.000 0.421 331 C N 7.750 127.071 119.300 0.034 0.000 2.285 331 C HA 0.501 4.721 4.460 -0.399 0.000 0.335 331 C C 0.916 175.929 174.990 0.038 0.000 1.267 331 C CA -0.476 58.560 59.018 0.030 0.000 1.762 331 C CB 0.215 27.964 27.740 0.015 0.000 2.365 331 C HN 0.852 nan 8.230 nan 0.000 0.527 332 M N 4.816 124.444 119.600 0.047 0.000 2.475 332 M HA 0.179 4.420 4.480 -0.399 0.000 0.283 332 M C 1.926 178.270 176.300 0.073 0.000 1.165 332 M CA 0.143 55.477 55.300 0.057 0.000 0.976 332 M CB -0.018 32.615 32.600 0.056 0.000 1.428 332 M HN 1.019 nan 8.290 nan 0.000 0.495 333 G N 1.491 110.334 108.800 0.071 0.000 2.545 333 G HA2 -0.275 3.446 3.960 -0.399 0.000 0.222 333 G HA3 -0.275 3.446 3.960 -0.399 0.000 0.222 333 G C 1.451 176.435 174.900 0.139 0.000 1.126 333 G CA 1.705 46.862 45.100 0.096 0.000 0.754 333 G HN 0.591 nan 8.290 nan 0.000 0.583 334 S N -0.327 115.444 115.700 0.119 0.000 2.577 334 S HA 0.379 4.609 4.470 -0.399 0.000 0.219 334 S C 0.705 175.394 174.600 0.148 0.000 0.962 334 S CA -0.606 57.680 58.200 0.143 0.000 0.921 334 S CB 0.069 63.327 63.200 0.097 0.000 0.789 334 S HN 0.142 nan 8.310 nan 0.000 0.497 335 I N 2.305 122.955 120.570 0.134 0.000 2.416 335 I HA 0.153 4.083 4.170 -0.399 0.000 0.288 335 I C 1.498 177.714 176.117 0.164 0.000 1.051 335 I CA -0.155 61.217 61.300 0.120 0.000 1.375 335 I CB 1.252 39.303 38.000 0.085 0.000 1.407 335 I HN 0.034 nan 8.210 nan 0.000 0.516 336 V N 6.875 126.888 119.914 0.164 0.000 2.358 336 V HA -0.133 3.747 4.120 -0.399 0.000 0.246 336 V C 0.747 176.908 176.094 0.112 0.000 1.047 336 V CA 1.330 63.760 62.300 0.216 0.000 1.035 336 V CB -0.264 31.670 31.823 0.185 0.000 0.658 336 V HN 0.565 nan 8.190 nan 0.000 0.452 337 L N 1.858 123.113 121.223 0.054 0.000 2.401 337 L HA 0.577 4.677 4.340 -0.399 0.000 0.263 337 L C -2.250 174.653 176.870 0.055 0.000 1.004 337 L CA -1.439 53.427 54.840 0.044 0.000 0.881 337 L CB 0.882 42.923 42.059 -0.030 0.000 1.219 337 L HN 0.095 nan 8.230 nan 0.000 0.441 349 R N 1.432 121.931 120.500 -0.002 0.000 2.643 349 R HA 0.504 4.605 4.340 -0.399 0.000 0.270 349 R C 0.400 176.713 176.300 0.021 0.000 1.061 349 R CA 0.379 56.486 56.100 0.012 0.000 1.107 349 R CB 0.453 30.764 30.300 0.018 0.000 0.999 349 R HN 1.075 nan 8.270 nan 0.000 0.460 350 T N -0.648 113.922 114.554 0.026 0.000 2.816 350 T HA 0.184 4.295 4.350 -0.399 0.000 0.282 350 T C 1.299 176.025 174.700 0.044 0.000 0.993 350 T CA -0.867 61.250 62.100 0.029 0.000 0.994 350 T CB 1.140 70.023 68.868 0.024 0.000 1.025 350 T HN 0.354 nan 8.240 nan 0.000 0.529 351 K N 0.266 120.689 120.400 0.040 0.000 2.113 351 K HA -0.177 3.903 4.320 -0.399 0.000 0.208 351 K C 1.552 178.194 176.600 0.069 0.000 1.047 351 K CA 1.782 58.098 56.287 0.048 0.000 0.928 351 K CB -0.204 32.309 32.500 0.021 0.000 0.716 351 K HN 0.521 nan 8.250 nan 0.000 0.446 352 D N 0.515 120.949 120.400 0.058 0.000 2.194 352 D HA -0.074 4.327 4.640 -0.399 0.000 0.204 352 D C 1.906 178.256 176.300 0.084 0.000 0.964 352 D CA 0.969 55.012 54.000 0.070 0.000 0.846 352 D CB 0.134 40.961 40.800 0.046 0.000 0.962 352 D HN 0.250 nan 8.370 nan 0.000 0.490 353 Q N -0.358 119.482 119.800 0.067 0.000 2.137 353 Q HA -0.019 4.082 4.340 -0.399 0.000 0.198 353 Q C 1.946 177.988 176.000 0.071 0.000 0.960 353 Q CA 0.348 56.186 55.803 0.058 0.000 0.847 353 Q CB 0.126 28.888 28.738 0.040 0.000 0.915 353 Q HN 0.154 nan 8.270 nan 0.000 0.448 354 L N -0.028 121.253 121.223 0.097 0.000 2.093 354 L HA -0.099 4.001 4.340 -0.399 0.000 0.208 354 L C 1.933 178.886 176.870 0.139 0.000 1.085 354 L CA 1.506 56.420 54.840 0.123 0.000 0.755 354 L CB -0.489 41.661 42.059 0.152 0.000 0.904 354 L HN 0.127 nan 8.230 nan 0.000 0.435 355 F N 1.495 121.447 119.950 0.004 0.000 2.146 355 F HA -0.036 4.251 4.527 -0.400 0.000 0.298 355 F C -0.574 175.218 175.800 -0.012 0.000 1.096 355 F CA 1.043 59.024 58.000 -0.031 0.000 1.275 355 F CB -1.669 37.305 39.000 -0.044 0.000 1.008 355 F HN 0.161 nan 8.300 nan 0.000 0.480 356 P HA -0.178 nan 4.420 nan 0.000 0.216 356 P C 2.194 179.390 177.300 -0.174 0.000 1.150 356 P CA 1.672 64.644 63.100 -0.215 0.000 0.837 356 P CB -0.216 31.453 31.700 -0.051 0.000 0.786 357 L N -0.592 120.587 121.223 -0.073 0.000 2.017 357 L HA -0.174 3.926 4.340 -0.399 0.000 0.208 357 L C 2.714 179.596 176.870 0.020 0.000 1.073 357 L CA 1.771 56.609 54.840 -0.004 0.000 0.745 357 L CB -1.314 40.765 42.059 0.033 0.000 0.894 357 L HN -0.058 nan 8.230 nan 0.000 0.432 358 A N 0.081 122.877 122.820 -0.040 0.000 1.877 358 A HA -0.273 3.808 4.320 -0.399 0.000 0.216 358 A C 2.394 179.930 177.584 -0.080 0.000 1.186 358 A CA 2.124 54.146 52.037 -0.026 0.000 0.620 358 A CB -0.500 18.326 19.000 -0.289 0.000 0.822 358 A HN 0.343 nan 8.150 nan 0.000 0.443 359 K N -0.175 120.003 120.400 -0.370 0.000 2.026 359 K HA -0.229 3.852 4.320 -0.399 0.000 0.208 359 K C 2.139 178.688 176.600 -0.085 0.000 1.048 359 K CA 1.758 57.852 56.287 -0.322 0.000 0.929 359 K CB -0.235 31.922 32.500 -0.573 0.000 0.713 359 K HN 0.636 nan 8.250 nan 0.000 0.439 360 E N -0.188 119.982 120.200 -0.050 0.000 2.070 360 E HA -0.255 3.855 4.350 -0.399 0.000 0.197 360 E C 1.933 178.598 176.600 0.108 0.000 1.004 360 E CA 1.540 57.962 56.400 0.037 0.000 0.805 360 E CB -0.302 29.421 29.700 0.038 0.000 0.744 360 E HN 0.397 nan 8.360 nan 0.000 0.451 361 F N 1.351 121.313 119.950 0.020 0.000 2.102 361 F HA -0.147 4.141 4.527 -0.398 0.000 0.298 361 F C 2.007 177.859 175.800 0.085 0.000 1.105 361 F CA 1.482 59.523 58.000 0.068 0.000 1.239 361 F CB -0.305 38.748 39.000 0.088 0.000 0.991 361 F HN 0.008 nan 8.300 nan 0.000 0.474 362 L N -0.042 121.127 121.223 -0.089 0.000 2.131 362 L HA -0.201 3.900 4.340 -0.399 0.000 0.210 362 L C 2.108 178.940 176.870 -0.063 0.000 1.092 362 L CA 1.294 56.068 54.840 -0.111 0.000 0.759 362 L CB -0.862 41.261 42.059 0.107 0.000 0.903 362 L HN 0.087 nan 8.230 nan 0.000 0.435 363 D N 0.035 120.434 120.400 -0.001 0.000 2.104 363 D HA -0.228 4.173 4.640 -0.399 0.000 0.194 363 D C 2.312 178.633 176.300 0.035 0.000 0.994 363 D CA 1.534 55.577 54.000 0.071 0.000 0.830 363 D CB -0.182 40.746 40.800 0.213 0.000 0.959 363 D HN 0.511 nan 8.370 nan 0.000 0.452 364 Q N -0.707 119.062 119.800 -0.053 0.000 2.119 364 Q HA -0.210 3.890 4.340 -0.399 0.000 0.201 364 Q C 2.146 177.961 176.000 -0.309 0.000 0.972 364 Q CA 1.019 56.764 55.803 -0.098 0.000 0.847 364 Q CB -0.730 27.994 28.738 -0.024 0.000 0.903 364 Q HN 0.389 nan 8.270 nan 0.000 0.433 365 Y N 0.965 120.825 120.300 -0.735 0.000 2.070 365 Y HA -0.306 4.005 4.550 -0.398 0.000 0.280 365 Y C 1.751 177.205 175.900 -0.742 0.000 1.148 365 Y CA 1.723 59.138 58.100 -1.142 0.000 1.125 365 Y CB -0.570 37.136 38.460 -1.257 0.000 0.975 365 Y HN 0.064 nan 8.280 nan 0.000 0.492 366 Y N -0.696 119.208 120.300 -0.660 0.000 2.352 366 Y HA -0.179 4.131 4.550 -0.399 0.000 0.292 366 Y C 3.047 178.715 175.900 -0.385 0.000 1.136 366 Y CA 1.626 59.343 58.100 -0.639 0.000 1.227 366 Y CB -0.636 37.328 38.460 -0.826 0.000 0.991 366 Y HN 0.257 nan 8.280 nan 0.000 0.545 367 S N -0.588 115.073 115.700 -0.064 0.000 2.368 367 S HA -0.192 4.038 4.470 -0.399 0.000 0.224 367 S C 2.366 176.890 174.600 -0.127 0.000 1.029 367 S CA 1.451 59.669 58.200 0.029 0.000 0.988 367 S CB -0.647 62.570 63.200 0.027 0.000 0.838 367 S HN 0.567 nan 8.310 nan 0.000 0.462 368 S N 2.101 117.655 115.700 -0.243 0.000 2.399 368 S HA -0.055 4.175 4.470 -0.399 0.000 0.231 368 S C 1.718 176.179 174.600 -0.233 0.000 1.022 368 S CA 1.041 59.127 58.200 -0.189 0.000 0.983 368 S CB -1.015 62.098 63.200 -0.144 0.000 0.803 368 S HN 0.830 nan 8.310 nan 0.000 0.480 369 I N -1.969 118.348 120.570 -0.421 0.000 3.806 369 I HA 0.393 4.323 4.170 -0.399 0.000 0.321 369 I C 0.082 176.081 176.117 -0.196 0.000 1.315 369 I CA -0.491 60.596 61.300 -0.355 0.000 1.148 369 I CB -0.683 36.967 38.000 -0.583 0.000 1.028 369 I HN 0.027 nan 8.210 nan 0.000 0.415 370 K N 1.601 121.924 120.400 -0.129 0.000 3.035 370 K HA -0.196 3.884 4.320 -0.399 0.000 0.262 370 K C 0.463 177.063 176.600 -0.001 0.000 1.024 370 K CA 0.682 56.942 56.287 -0.044 0.000 0.748 370 K CB -1.349 31.129 32.500 -0.036 0.000 1.247 370 K HN 0.591 nan 8.250 nan 0.000 0.482 371 R N 0.204 120.712 120.500 0.013 0.000 2.659 371 R HA 0.153 4.253 4.340 -0.399 0.000 0.418 371 R C -0.289 176.095 176.300 0.139 0.000 1.076 371 R CA -0.474 55.677 56.100 0.086 0.000 1.093 371 R CB 0.302 30.673 30.300 0.117 0.000 1.400 371 R HN 0.131 nan 8.270 nan 0.000 0.583 372 F N 0.718 120.667 119.950 -0.002 0.000 2.578 372 F HA 0.123 4.410 4.527 -0.400 0.000 0.376 372 F C 1.457 177.340 175.800 0.138 0.000 1.085 372 F CA 1.901 59.923 58.000 0.037 0.000 1.260 372 F CB 0.784 39.778 39.000 -0.010 0.000 1.095 372 F HN 0.443 nan 8.300 nan 0.000 0.573 373 G N 3.167 111.878 108.800 -0.149 0.000 2.184 373 G HA2 -0.303 3.417 3.960 -0.399 0.000 0.264 373 G HA3 -0.303 3.417 3.960 -0.399 0.000 0.264 373 G C 0.288 175.141 174.900 -0.078 0.000 0.975 373 G CA 0.404 45.417 45.100 -0.145 0.000 0.642 373 G HN 1.150 nan 8.290 nan 0.000 0.536 374 S N -0.850 114.837 115.700 -0.022 0.000 2.624 374 S HA 0.554 4.785 4.470 -0.399 0.000 0.263 374 S C 1.304 175.857 174.600 -0.079 0.000 1.287 374 S CA 0.461 58.648 58.200 -0.021 0.000 0.990 374 S CB 1.805 65.025 63.200 0.033 0.000 0.950 374 S HN 0.346 nan 8.310 nan 0.000 0.561 375 K N 0.560 120.927 120.400 -0.056 0.000 2.057 375 K HA -0.105 3.975 4.320 -0.399 0.000 0.207 375 K C 2.343 178.892 176.600 -0.085 0.000 1.049 375 K CA 1.296 57.539 56.287 -0.074 0.000 0.931 375 K CB -0.831 31.644 32.500 -0.042 0.000 0.714 375 K HN 0.771 nan 8.250 nan 0.000 0.440 376 A N 0.439 123.236 122.820 -0.037 0.000 1.940 376 A HA -0.248 3.832 4.320 -0.399 0.000 0.219 376 A C 1.960 179.406 177.584 -0.231 0.000 1.176 376 A CA 1.800 53.831 52.037 -0.011 0.000 0.631 376 A CB -0.902 18.186 19.000 0.146 0.000 0.814 376 A HN 0.570 nan 8.150 nan 0.000 0.446 377 H N -1.294 117.395 119.070 -0.635 0.000 2.267 377 H HA -0.154 4.162 4.556 -0.399 0.000 0.297 377 H C 2.074 177.021 175.328 -0.635 0.000 1.080 377 H CA 1.657 56.990 56.048 -1.190 0.000 1.278 377 H CB -0.089 29.133 29.762 -0.901 0.000 1.365 377 H HN 0.328 nan 8.280 nan 0.000 0.489 378 M N 0.968 120.295 119.600 -0.455 0.000 2.108 378 M HA -0.162 4.078 4.480 -0.399 0.000 0.261 378 M C 1.748 177.912 176.300 -0.227 0.000 1.066 378 M CA 1.203 56.269 55.300 -0.389 0.000 1.107 378 M CB -0.874 31.553 32.600 -0.290 0.000 1.356 378 M HN 0.360 nan 8.290 nan 0.000 0.406 379 D N -0.308 119.993 120.400 -0.166 0.000 2.117 379 D HA -0.157 4.243 4.640 -0.399 0.000 0.197 379 D C 2.083 178.346 176.300 -0.062 0.000 0.987 379 D CA 1.175 55.120 54.000 -0.090 0.000 0.829 379 D CB -0.297 40.471 40.800 -0.053 0.000 0.961 379 D HN 0.277 nan 8.370 nan 0.000 0.460 380 R N 0.359 120.816 120.500 -0.072 0.000 2.096 380 R HA -0.095 4.006 4.340 -0.399 0.000 0.235 380 R C 2.058 178.360 176.300 0.004 0.000 1.127 380 R CA 0.826 56.929 56.100 0.004 0.000 0.968 380 R CB -0.662 29.681 30.300 0.071 0.000 0.861 380 R HN 0.063 nan 8.270 nan 0.000 0.440 381 L N 1.017 122.211 121.223 -0.048 0.000 2.017 381 L HA -0.081 4.019 4.340 -0.399 0.000 0.208 381 L C 2.259 179.159 176.870 0.050 0.000 1.073 381 L CA 2.198 57.044 54.840 0.009 0.000 0.745 381 L CB -0.888 41.125 42.059 -0.076 0.000 0.894 381 L HN 0.341 nan 8.230 nan 0.000 0.432 382 E N -0.021 120.166 120.200 -0.023 0.000 2.048 382 E HA -0.320 3.790 4.350 -0.399 0.000 0.202 382 E C 2.190 178.767 176.600 -0.038 0.000 1.021 382 E CA 2.127 58.500 56.400 -0.044 0.000 0.825 382 E CB -0.332 29.332 29.700 -0.059 0.000 0.756 382 E HN 0.533 nan 8.360 nan 0.000 0.454 383 E N -0.803 119.388 120.200 -0.014 0.000 2.153 383 E HA -0.159 3.952 4.350 -0.399 0.000 0.194 383 E C 1.965 178.569 176.600 0.008 0.000 0.988 383 E CA 1.280 57.681 56.400 0.002 0.000 0.811 383 E CB 0.106 29.823 29.700 0.027 0.000 0.746 383 E HN 0.246 nan 8.360 nan 0.000 0.466 384 V N 1.615 121.533 119.914 0.006 0.000 2.346 384 V HA -0.203 3.678 4.120 -0.399 0.000 0.244 384 V C 2.390 178.452 176.094 -0.055 0.000 1.037 384 V CA 1.654 63.927 62.300 -0.045 0.000 1.029 384 V CB -0.633 31.093 31.823 -0.162 0.000 0.663 384 V HN 0.418 nan 8.190 nan 0.000 0.454 385 N N 0.606 119.275 118.700 -0.052 0.000 2.149 385 N HA -0.225 4.275 4.740 -0.399 0.000 0.188 385 N C 1.863 177.226 175.510 -0.245 0.000 1.019 385 N CA 1.584 54.421 53.050 -0.355 0.000 0.857 385 N CB -0.018 38.064 38.487 -0.675 0.000 0.997 385 N HN 0.477 nan 8.380 nan 0.000 0.426 386 K N 0.462 120.778 120.400 -0.139 0.000 2.155 386 K HA -0.111 3.969 4.320 -0.399 0.000 0.203 386 K C 1.886 178.457 176.600 -0.049 0.000 1.052 386 K CA 0.853 57.084 56.287 -0.094 0.000 0.948 386 K CB -0.031 32.431 32.500 -0.063 0.000 0.728 386 K HN 0.323 nan 8.250 nan 0.000 0.448 387 E N 1.029 121.220 120.200 -0.015 0.000 2.152 387 E HA -0.119 3.992 4.350 -0.399 0.000 0.192 387 E C 1.819 178.445 176.600 0.043 0.000 0.983 387 E CA 0.636 57.057 56.400 0.034 0.000 0.818 387 E CB 0.103 29.858 29.700 0.093 0.000 0.758 387 E HN 0.212 nan 8.360 nan 0.000 0.467 388 I N 1.129 121.714 120.570 0.025 0.000 2.286 388 I HA -0.196 3.734 4.170 -0.399 0.000 0.245 388 I C 2.386 178.499 176.117 -0.005 0.000 1.104 388 I CA 0.769 62.094 61.300 0.041 0.000 1.397 388 I CB -0.205 37.824 38.000 0.048 0.000 1.072 388 I HN 0.077 nan 8.210 nan 0.000 0.417 389 E N 0.772 120.936 120.200 -0.059 0.000 2.130 389 E HA -0.219 3.892 4.350 -0.399 0.000 0.196 389 E C 2.317 178.898 176.600 -0.032 0.000 0.998 389 E CA 2.017 58.379 56.400 -0.063 0.000 0.806 389 E CB -0.102 29.539 29.700 -0.098 0.000 0.738 389 E HN 0.588 nan 8.360 nan 0.000 0.459 390 S N -0.965 114.723 115.700 -0.020 0.000 2.502 390 S HA -0.028 4.202 4.470 -0.399 0.000 0.228 390 S C 2.059 176.660 174.600 0.002 0.000 1.061 390 S CA 0.915 59.109 58.200 -0.010 0.000 0.935 390 S CB -0.035 63.159 63.200 -0.010 0.000 0.809 390 S HN 0.231 nan 8.310 nan 0.000 0.510 391 T N -0.494 114.068 114.554 0.014 0.000 3.037 391 T HA 0.212 4.322 4.350 -0.399 0.000 0.251 391 T C 1.253 175.966 174.700 0.022 0.000 1.079 391 T CA 1.083 63.194 62.100 0.020 0.000 1.067 391 T CB -0.311 68.576 68.868 0.031 0.000 0.948 391 T HN 1.395 nan 8.240 nan 0.000 0.496 392 S N -0.997 114.721 115.700 0.030 0.000 3.127 392 S HA -0.199 4.031 4.470 -0.399 0.000 0.281 392 S C 0.265 174.901 174.600 0.060 0.000 1.293 392 S CA 1.421 59.642 58.200 0.036 0.000 1.156 392 S CB -2.751 60.460 63.200 0.018 0.000 1.389 392 S HN 1.151 nan 8.310 nan 0.000 0.672 393 T N -0.379 114.227 114.554 0.086 0.000 2.626 393 T HA 0.706 4.817 4.350 -0.399 0.000 0.299 393 T C -1.572 173.272 174.700 0.241 0.000 1.181 393 T CA 0.021 62.197 62.100 0.126 0.000 1.053 393 T CB 1.280 70.153 68.868 0.008 0.000 1.566 393 T HN 1.553 nan 8.240 nan 0.000 0.486 394 Y N -0.636 119.667 120.300 0.005 0.000 2.689 394 Y HA 0.790 5.102 4.550 -0.397 0.000 0.333 394 Y C -1.654 174.260 175.900 0.023 0.000 1.208 394 Y CA -1.252 56.863 58.100 0.025 0.000 1.055 394 Y CB 0.971 39.464 38.460 0.055 0.000 1.304 394 Y HN 0.401 nan 8.280 nan 0.000 0.455 395 Q N 2.350 122.173 119.800 0.039 0.000 2.316 395 Q HA 0.479 4.579 4.340 -0.399 0.000 0.264 395 Q C -1.009 175.016 176.000 0.040 0.000 0.987 395 Q CA -0.776 55.005 55.803 -0.036 0.000 0.852 395 Q CB 2.737 31.492 28.738 0.029 0.000 1.287 395 Q HN 0.802 nan 8.270 nan 0.000 0.448 396 L N 2.522 123.734 121.223 -0.018 0.000 2.380 396 L HA 0.201 4.302 4.340 -0.399 0.000 0.273 396 L C 0.781 177.678 176.870 0.046 0.000 1.138 396 L CA -0.523 54.353 54.840 0.060 0.000 0.832 396 L CB 0.353 42.430 42.059 0.030 0.000 1.124 396 L HN 0.200 nan 8.230 nan 0.000 0.454 397 K N 1.861 122.290 120.400 0.050 0.000 2.380 397 K HA -0.031 4.050 4.320 -0.399 0.000 0.267 397 K C 0.533 177.121 176.600 -0.021 0.000 0.990 397 K CA -0.118 56.176 56.287 0.011 0.000 0.946 397 K CB 0.498 32.994 32.500 -0.006 0.000 0.937 397 K HN 0.469 nan 8.250 nan 0.000 0.491 398 D N 0.823 121.212 120.400 -0.018 0.000 2.116 398 D HA -0.164 4.236 4.640 -0.399 0.000 0.193 398 D C 1.722 178.007 176.300 -0.025 0.000 0.998 398 D CA 2.261 56.245 54.000 -0.028 0.000 0.836 398 D CB -0.261 40.529 40.800 -0.016 0.000 0.951 398 D HN 0.753 nan 8.370 nan 0.000 0.449 399 T N -1.162 113.378 114.554 -0.023 0.000 2.788 399 T HA -0.127 3.984 4.350 -0.399 0.000 0.268 399 T C 1.770 176.440 174.700 -0.050 0.000 1.044 399 T CA 1.140 63.243 62.100 0.005 0.000 1.139 399 T CB -0.374 68.520 68.868 0.043 0.000 0.867 399 T HN 0.229 nan 8.240 nan 0.000 0.454 400 E N 0.817 120.883 120.200 -0.225 0.000 2.106 400 E HA 0.039 4.150 4.350 -0.399 0.000 0.192 400 E C 2.087 178.764 176.600 0.127 0.000 0.984 400 E CA 0.833 57.112 56.400 -0.202 0.000 0.806 400 E CB -0.262 29.369 29.700 -0.115 0.000 0.750 400 E HN 0.370 nan 8.360 nan 0.000 0.458 401 L N 0.914 122.146 121.223 0.015 0.000 2.027 401 L HA -0.115 3.985 4.340 -0.399 0.000 0.206 401 L C 2.072 178.931 176.870 -0.020 0.000 1.074 401 L CA 1.342 56.145 54.840 -0.061 0.000 0.745 401 L CB -0.086 41.886 42.059 -0.144 0.000 0.898 401 L HN 0.072 nan 8.230 nan 0.000 0.433 402 I N -1.454 119.132 120.570 0.026 0.000 2.127 402 I HA -0.359 3.572 4.170 -0.399 0.000 0.241 402 I C 2.382 178.608 176.117 0.181 0.000 1.075 402 I CA 1.909 63.245 61.300 0.059 0.000 1.334 402 I CB -0.549 37.482 38.000 0.052 0.000 1.040 402 I HN 0.341 nan 8.210 nan 0.000 0.405 403 Y N 1.686 122.083 120.300 0.162 0.000 2.097 403 Y HA -0.248 4.062 4.550 -0.400 0.000 0.282 403 Y C 2.461 178.556 175.900 0.325 0.000 1.152 403 Y CA 1.835 60.112 58.100 0.295 0.000 1.136 403 Y CB -0.840 37.805 38.460 0.309 0.000 0.975 403 Y HN 0.109 nan 8.280 nan 0.000 0.498 404 G N -0.175 108.868 108.800 0.405 0.000 2.476 404 G HA2 -0.333 3.387 3.960 -0.399 0.000 0.218 404 G HA3 -0.333 3.387 3.960 -0.399 0.000 0.218 404 G C 1.804 176.694 174.900 -0.016 0.000 1.164 404 G CA 1.229 46.441 45.100 0.187 0.000 0.768 404 G HN 0.639 nan 8.290 nan 0.000 0.560 405 A N 0.508 123.304 122.820 -0.039 0.000 1.902 405 A HA -0.005 4.075 4.320 -0.399 0.000 0.217 405 A C 2.318 179.938 177.584 0.059 0.000 1.181 405 A CA 2.019 54.017 52.037 -0.065 0.000 0.623 405 A CB -0.351 18.621 19.000 -0.047 0.000 0.818 405 A HN 0.382 nan 8.150 nan 0.000 0.443 406 K N -1.569 118.914 120.400 0.138 0.000 2.057 406 K HA -0.122 3.958 4.320 -0.399 0.000 0.206 406 K C 1.934 178.599 176.600 0.108 0.000 1.050 406 K CA 1.552 57.992 56.287 0.257 0.000 0.935 406 K CB -0.249 32.443 32.500 0.320 0.000 0.715 406 K HN 0.640 nan 8.250 nan 0.000 0.439 407 H N -0.128 118.857 119.070 -0.142 0.000 2.462 407 H HA 0.032 4.348 4.556 -0.400 0.000 0.292 407 H C 1.813 177.015 175.328 -0.210 0.000 1.049 407 H CA 1.107 56.967 56.048 -0.314 0.000 1.334 407 H CB -0.035 29.449 29.762 -0.464 0.000 1.404 407 H HN 0.240 nan 8.280 nan 0.000 0.544 408 A N 0.356 123.109 122.820 -0.113 0.000 1.940 408 A HA -0.209 3.871 4.320 -0.399 0.000 0.219 408 A C 2.035 179.636 177.584 0.029 0.000 1.176 408 A CA 1.525 53.387 52.037 -0.292 0.000 0.631 408 A CB -0.880 17.564 19.000 -0.926 0.000 0.814 408 A HN 0.602 nan 8.150 nan 0.000 0.446 409 W N 0.674 121.970 121.300 -0.006 0.000 2.407 409 W HA -0.056 4.366 4.660 -0.396 0.000 0.305 409 W C 2.314 178.780 176.519 -0.088 0.000 1.196 409 W CA 1.304 58.671 57.345 0.036 0.000 1.311 409 W CB -0.748 28.723 29.460 0.018 0.000 1.135 409 W HN 0.333 nan 8.180 nan 0.000 0.514 410 R N 0.270 120.645 120.500 -0.208 0.000 2.154 410 R HA -0.215 3.886 4.340 -0.399 0.000 0.248 410 R C 1.450 177.557 176.300 -0.322 0.000 1.155 410 R CA 1.879 57.625 56.100 -0.590 0.000 0.979 410 R CB -0.444 29.106 30.300 -1.249 0.000 0.869 410 R HN 0.136 nan 8.270 nan 0.000 0.452 411 N N -0.209 118.380 118.700 -0.184 0.000 2.353 411 N HA 0.043 4.543 4.740 -0.399 0.000 0.185 411 N C -0.451 175.019 175.510 -0.066 0.000 1.098 411 N CA 0.526 53.498 53.050 -0.129 0.000 0.872 411 N CB 0.621 39.045 38.487 -0.105 0.000 0.970 411 N HN 0.131 nan 8.380 nan 0.000 0.467 412 A N 1.069 123.902 122.820 0.022 0.000 2.475 412 A HA 0.191 4.272 4.320 -0.399 0.000 0.293 412 A C 1.378 178.958 177.584 -0.006 0.000 1.252 412 A CA -0.187 51.871 52.037 0.035 0.000 0.920 412 A CB -0.080 18.995 19.000 0.126 0.000 1.125 412 A HN 0.273 nan 8.150 nan 0.000 0.528 413 S N 2.795 118.451 115.700 -0.074 0.000 2.453 413 S HA -0.097 4.134 4.470 -0.399 0.000 0.231 413 S C 1.445 176.006 174.600 -0.066 0.000 1.005 413 S CA 0.742 58.898 58.200 -0.073 0.000 0.949 413 S CB -0.155 62.969 63.200 -0.127 0.000 0.774 413 S HN 0.755 nan 8.310 nan 0.000 0.510 414 R N -0.212 120.220 120.500 -0.113 0.000 2.310 414 R HA 0.251 4.351 4.340 -0.399 0.000 0.202 414 R C 0.173 176.467 176.300 -0.008 0.000 0.933 414 R CA 0.048 56.089 56.100 -0.098 0.000 1.054 414 R CB -0.162 29.923 30.300 -0.359 0.000 0.985 414 R HN 0.437 nan 8.270 nan 0.000 0.489 415 C N 0.452 119.745 119.300 -0.011 0.000 2.265 415 C HA 0.230 4.450 4.460 -0.399 0.000 0.332 415 C C 1.921 176.882 174.990 -0.048 0.000 1.248 415 C CA -0.715 58.324 59.018 0.034 0.000 1.727 415 C CB 0.560 28.393 27.740 0.155 0.000 2.348 415 C HN 0.267 nan 8.230 nan 0.000 0.519 416 V N 5.864 125.711 119.914 -0.113 0.000 3.041 416 V HA 0.159 4.039 4.120 -0.399 0.000 0.260 416 V C 1.855 178.002 176.094 0.088 0.000 1.105 416 V CA 2.315 64.472 62.300 -0.238 0.000 1.125 416 V CB -0.154 31.556 31.823 -0.188 0.000 0.730 416 V HN 1.076 nan 8.190 nan 0.000 0.479 417 G N -0.809 108.061 108.800 0.117 0.000 3.371 417 G HA2 0.048 3.768 3.960 -0.399 0.000 0.248 417 G HA3 0.048 3.768 3.960 -0.399 0.000 0.248 417 G C 1.202 176.141 174.900 0.066 0.000 1.161 417 G CA -0.365 44.810 45.100 0.126 0.000 0.796 417 G HN 0.427 nan 8.290 nan 0.000 0.539 418 R N -0.104 120.380 120.500 -0.027 0.000 2.357 418 R HA 0.161 4.262 4.340 -0.399 0.000 0.202 418 R C 1.917 177.669 176.300 -0.912 0.000 1.047 418 R CA 0.015 55.815 56.100 -0.500 0.000 1.034 418 R CB -0.126 30.009 30.300 -0.275 0.000 0.875 418 R HN 0.439 nan 8.270 nan 0.000 0.473 419 I N 0.841 121.015 120.570 -0.659 0.000 2.614 419 I HA -0.231 3.699 4.170 -0.399 0.000 0.258 419 I C 1.162 177.068 176.117 -0.353 0.000 1.189 419 I CA 1.227 62.223 61.300 -0.506 0.000 1.462 419 I CB 0.189 38.127 38.000 -0.104 0.000 1.092 419 I HN 0.203 nan 8.210 nan 0.000 0.442 420 Q N 0.548 120.091 119.800 -0.428 0.000 2.403 420 Q HA -0.091 4.010 4.340 -0.399 0.000 0.203 420 Q C 1.609 177.098 176.000 -0.853 0.000 0.932 420 Q CA 0.321 55.881 55.803 -0.406 0.000 0.945 420 Q CB -0.172 28.514 28.738 -0.087 0.000 1.045 420 Q HN 0.778 nan 8.270 nan 0.000 0.511 421 W N 1.036 121.612 121.300 -1.208 0.000 2.342 421 W HA -0.201 4.219 4.660 -0.401 0.000 0.297 421 W C 1.383 177.548 176.519 -0.590 0.000 1.213 421 W CA 1.505 57.984 57.345 -1.444 0.000 1.251 421 W CB -1.180 27.625 29.460 -1.093 0.000 1.136 421 W HN 0.167 nan 8.180 nan 0.000 0.526 422 S N 1.002 115.822 115.700 -1.467 0.000 2.453 422 S HA -0.032 4.198 4.470 -0.399 0.000 0.231 422 S C 0.879 175.192 174.600 -0.478 0.000 1.005 422 S CA 0.444 57.914 58.200 -1.217 0.000 0.949 422 S CB -0.510 61.843 63.200 -1.411 0.000 0.774 422 S HN 0.267 nan 8.310 nan 0.000 0.510 423 K N 1.473 121.690 120.400 -0.305 0.000 2.265 423 K HA 0.467 4.548 4.320 -0.399 0.000 0.242 423 K C -1.246 175.423 176.600 0.115 0.000 1.137 423 K CA -0.305 55.939 56.287 -0.071 0.000 1.082 423 K CB 0.553 33.039 32.500 -0.025 0.000 1.731 423 K HN 0.254 nan 8.250 nan 0.000 0.392 424 L N 1.502 122.782 121.223 0.096 0.000 2.409 424 L HA 0.296 4.396 4.340 -0.399 0.000 0.272 424 L C -1.194 175.664 176.870 -0.020 0.000 0.980 424 L CA -0.592 54.334 54.840 0.145 0.000 0.826 424 L CB 1.937 44.167 42.059 0.284 0.000 1.268 424 L HN 0.244 nan 8.230 nan 0.000 0.407 425 Q N 3.246 122.982 119.800 -0.107 0.000 2.296 425 Q HA 0.526 4.627 4.340 -0.399 0.000 0.257 425 Q C -1.554 174.120 176.000 -0.543 0.000 0.942 425 Q CA -0.202 55.384 55.803 -0.361 0.000 0.939 425 Q CB 1.304 29.771 28.738 -0.452 0.000 1.198 425 Q HN 0.543 nan 8.270 nan 0.000 0.429 426 V N 5.962 125.568 119.914 -0.513 0.000 2.370 426 V HA 0.406 4.286 4.120 -0.399 0.000 0.279 426 V C -0.634 175.111 176.094 -0.582 0.000 1.029 426 V CA -0.512 61.533 62.300 -0.424 0.000 0.870 426 V CB 0.389 32.078 31.823 -0.223 0.000 0.984 426 V HN 0.628 nan 8.190 nan 0.000 0.451 427 F N 2.589 122.426 119.950 -0.187 0.000 2.385 427 F HA 0.365 4.657 4.527 -0.392 0.000 0.360 427 F C 0.495 176.135 175.800 -0.266 0.000 1.122 427 F CA -1.078 56.807 58.000 -0.192 0.000 1.090 427 F CB 1.011 39.921 39.000 -0.150 0.000 1.150 427 F HN 0.423 nan 8.300 nan 0.000 0.472 428 D N 3.195 123.560 120.400 -0.058 0.000 2.344 428 D HA 0.354 4.754 4.640 -0.399 0.000 0.253 428 D C 0.182 176.301 176.300 -0.302 0.000 1.255 428 D CA 0.204 54.095 54.000 -0.181 0.000 0.894 428 D CB 1.076 41.814 40.800 -0.104 0.000 1.067 428 D HN 0.624 nan 8.370 nan 0.000 0.492 429 A N 4.610 127.069 122.820 -0.601 0.000 2.637 429 A HA 0.159 4.240 4.320 -0.399 0.000 0.293 429 A C 1.652 178.927 177.584 -0.515 0.000 1.216 429 A CA -0.385 51.041 52.037 -1.019 0.000 0.956 429 A CB 0.079 17.930 19.000 -1.915 0.000 1.174 429 A HN 0.539 nan 8.150 nan 0.000 0.525 430 R N 0.656 120.981 120.500 -0.292 0.000 2.237 430 R HA -0.098 4.002 4.340 -0.399 0.000 0.219 430 R C 0.921 177.173 176.300 -0.080 0.000 1.080 430 R CA 1.283 57.285 56.100 -0.163 0.000 0.995 430 R CB -0.021 30.227 30.300 -0.087 0.000 0.875 430 R HN 0.667 nan 8.270 nan 0.000 0.462 431 D N -0.248 120.138 120.400 -0.023 0.000 2.349 431 D HA -0.080 4.321 4.640 -0.399 0.000 0.224 431 D C 0.346 176.731 176.300 0.143 0.000 1.029 431 D CA -0.106 53.935 54.000 0.068 0.000 0.879 431 D CB -0.564 40.297 40.800 0.102 0.000 0.906 431 D HN 0.011 nan 8.370 nan 0.000 0.528 432 C N 1.411 120.797 119.300 0.143 0.000 2.653 432 C HA 0.391 4.612 4.460 -0.399 0.000 0.421 432 C C 1.909 177.093 174.990 0.324 0.000 1.334 432 C CA 0.750 59.953 59.018 0.309 0.000 1.885 432 C CB -0.091 27.904 27.740 0.426 0.000 2.645 432 C HN 0.554 nan 8.230 nan 0.000 0.601 433 T N 0.648 115.422 114.554 0.366 0.000 2.958 433 T HA 0.265 4.375 4.350 -0.399 0.000 0.256 433 T C 0.360 175.247 174.700 0.311 0.000 0.983 433 T CA 0.596 62.930 62.100 0.389 0.000 0.924 433 T CB -0.103 68.913 68.868 0.246 0.000 1.136 433 T HN 0.858 nan 8.240 nan 0.000 0.506 434 T N -1.708 113.012 114.554 0.276 0.000 2.887 434 T HA 0.819 4.930 4.350 -0.399 0.000 0.292 434 T C 1.358 176.159 174.700 0.167 0.000 1.087 434 T CA -0.299 61.909 62.100 0.180 0.000 1.009 434 T CB 1.431 70.416 68.868 0.196 0.000 1.203 434 T HN 0.042 nan 8.240 nan 0.000 0.518 435 A N -0.198 122.703 122.820 0.134 0.000 1.930 435 A HA 0.006 4.086 4.320 -0.399 0.000 0.217 435 A C 1.988 179.581 177.584 0.015 0.000 1.175 435 A CA 1.607 53.700 52.037 0.095 0.000 0.627 435 A CB -1.443 17.663 19.000 0.177 0.000 0.815 435 A HN 1.009 nan 8.150 nan 0.000 0.443 436 H N -0.580 118.587 119.070 0.162 0.000 2.352 436 H HA -0.073 5.306 4.556 1.370 0.000 0.299 436 H C 2.370 177.715 175.328 0.028 0.000 1.097 436 H CA 1.773 57.869 56.048 0.080 0.000 1.311 436 H CB -0.245 29.651 29.762 0.225 0.000 1.377 436 H HN 0.491 nan 8.280 nan 0.000 0.504 437 G N -0.005 108.926 108.800 0.219 0.000 2.440 437 G HA2 -0.294 3.426 3.960 -0.399 0.000 0.218 437 G HA3 -0.294 3.426 3.960 -0.399 0.000 0.218 437 G C 1.625 176.695 174.900 0.284 0.000 1.154 437 G CA 1.136 46.369 45.100 0.221 0.000 0.767 437 G HN 0.304 nan 8.290 nan 0.000 0.552 438 M N -0.564 119.146 119.600 0.183 0.000 2.117 438 M HA 0.041 4.281 4.480 -0.399 0.000 0.262 438 M C 2.319 178.675 176.300 0.093 0.000 1.065 438 M CA 1.280 56.618 55.300 0.065 0.000 1.114 438 M CB -0.396 32.018 32.600 -0.311 0.000 1.361 438 M HN 0.315 nan 8.290 nan 0.000 0.408 439 F N 1.108 120.860 119.950 -0.330 0.000 2.171 439 F HA -0.285 4.043 4.527 -0.331 0.000 0.300 439 F C 2.103 177.794 175.800 -0.181 0.000 1.090 439 F CA 1.783 59.509 58.000 -0.456 0.000 1.293 439 F CB -0.128 38.170 39.000 -1.169 0.000 1.013 439 F HN 0.191 nan 8.300 nan 0.000 0.486 440 N N -0.431 118.084 118.700 -0.308 0.000 2.109 440 N HA -0.224 4.276 4.740 -0.399 0.000 0.188 440 N C 1.798 177.143 175.510 -0.275 0.000 1.034 440 N CA 1.878 54.700 53.050 -0.380 0.000 0.846 440 N CB -0.830 37.512 38.487 -0.243 0.000 1.010 440 N HN 0.429 nan 8.380 nan 0.000 0.425 441 Y N 0.433 120.692 120.300 -0.069 0.000 2.139 441 Y HA -0.198 4.109 4.550 -0.405 0.000 0.282 441 Y C 2.154 178.031 175.900 -0.039 0.000 1.179 441 Y CA 1.367 59.450 58.100 -0.028 0.000 1.161 441 Y CB -0.149 38.403 38.460 0.153 0.000 0.970 441 Y HN 0.159 nan 8.280 nan 0.000 0.511 442 I N -1.615 119.046 120.570 0.152 0.000 2.233 442 I HA -0.317 3.614 4.170 -0.399 0.000 0.243 442 I C 2.282 178.376 176.117 -0.038 0.000 1.093 442 I CA 0.850 62.196 61.300 0.076 0.000 1.380 442 I CB -0.420 37.635 38.000 0.091 0.000 1.067 442 I HN 0.280 nan 8.210 nan 0.000 0.413 443 C N 0.877 120.045 119.300 -0.220 0.000 2.413 443 C HA -0.136 4.085 4.460 -0.399 0.000 0.277 443 C C 2.543 177.456 174.990 -0.127 0.000 1.265 443 C CA 0.815 59.698 59.018 -0.225 0.000 1.752 443 C CB -1.492 25.988 27.740 -0.433 0.000 1.998 443 C HN 0.551 nan 8.230 nan 0.000 0.489 444 N N -0.123 118.482 118.700 -0.159 0.000 2.244 444 N HA -0.108 4.392 4.740 -0.399 0.000 0.183 444 N C 1.419 176.856 175.510 -0.122 0.000 1.016 444 N CA 1.238 54.185 53.050 -0.171 0.000 0.866 444 N CB -0.778 37.533 38.487 -0.293 0.000 0.980 444 N HN 0.763 nan 8.380 nan 0.000 0.430 445 H N 0.319 119.277 119.070 -0.187 0.000 2.293 445 H HA -0.008 4.308 4.556 -0.398 0.000 0.300 445 H C 1.838 177.224 175.328 0.097 0.000 1.082 445 H CA 1.617 57.641 56.048 -0.040 0.000 1.308 445 H CB 0.020 29.808 29.762 0.042 0.000 1.375 445 H HN -0.113 nan 8.280 nan 0.000 0.495 446 V N 0.993 121.088 119.914 0.301 0.000 2.287 446 V HA -0.276 3.604 4.120 -0.399 0.000 0.248 446 V C 2.519 178.705 176.094 0.152 0.000 1.053 446 V CA 2.328 64.754 62.300 0.210 0.000 1.027 446 V CB -0.537 31.333 31.823 0.079 0.000 0.646 446 V HN 0.440 nan 8.190 nan 0.000 0.447 447 K N -1.042 119.416 120.400 0.096 0.000 2.025 447 K HA -0.229 3.852 4.320 -0.399 0.000 0.207 447 K C 2.275 178.930 176.600 0.091 0.000 1.049 447 K CA 1.886 58.214 56.287 0.067 0.000 0.933 447 K CB -0.363 32.152 32.500 0.025 0.000 0.714 447 K HN 0.530 nan 8.250 nan 0.000 0.438 448 Y N 0.838 121.148 120.300 0.017 0.000 2.128 448 Y HA -0.242 4.067 4.550 -0.401 0.000 0.284 448 Y C 1.960 177.913 175.900 0.089 0.000 1.154 448 Y CA 1.842 59.976 58.100 0.057 0.000 1.149 448 Y CB -0.410 38.107 38.460 0.096 0.000 0.976 448 Y HN 0.164 nan 8.280 nan 0.000 0.505 449 A N -0.485 122.446 122.820 0.186 0.000 1.873 449 A HA -0.167 3.913 4.320 -0.399 0.000 0.215 449 A C 2.218 179.839 177.584 0.062 0.000 1.186 449 A CA 2.278 54.393 52.037 0.130 0.000 0.616 449 A CB -1.399 17.748 19.000 0.245 0.000 0.823 449 A HN 0.518 nan 8.150 nan 0.000 0.442 450 T N -0.080 114.525 114.554 0.085 0.000 2.684 450 T HA -0.181 3.930 4.350 -0.399 0.000 0.267 450 T C 1.155 175.858 174.700 0.005 0.000 1.036 450 T CA 1.570 63.711 62.100 0.068 0.000 1.148 450 T CB -0.489 68.423 68.868 0.074 0.000 0.863 450 T HN 0.661 nan 8.240 nan 0.000 0.436 451 N N 0.953 119.625 118.700 -0.047 0.000 2.727 451 N HA -0.231 4.269 4.740 -0.399 0.000 0.249 451 N C -0.238 175.243 175.510 -0.049 0.000 1.048 451 N CA 0.923 53.920 53.050 -0.089 0.000 0.714 451 N CB -1.547 36.843 38.487 -0.160 0.000 0.959 451 N HN 0.637 nan 8.380 nan 0.000 0.544 452 K N -2.798 117.588 120.400 -0.024 0.000 3.160 452 K HA -0.216 3.864 4.320 -0.399 0.000 0.280 452 K C 1.018 177.605 176.600 -0.022 0.000 1.154 452 K CA 1.072 57.347 56.287 -0.020 0.000 0.822 452 K CB -1.712 30.773 32.500 -0.025 0.000 1.239 452 K HN 0.937 nan 8.250 nan 0.000 0.489 453 G N 0.538 109.331 108.800 -0.011 0.000 2.238 453 G HA2 -0.325 3.395 3.960 -0.399 0.000 0.217 453 G HA3 -0.325 3.395 3.960 -0.399 0.000 0.217 453 G C -0.145 174.746 174.900 -0.016 0.000 0.996 453 G CA 0.103 45.199 45.100 -0.007 0.000 0.632 453 G HN 0.477 nan 8.290 nan 0.000 0.503 454 N N 1.482 120.158 118.700 -0.039 0.000 3.034 454 N HA 0.440 4.940 4.740 -0.399 0.000 0.265 454 N C 0.665 176.144 175.510 -0.053 0.000 1.166 454 N CA -0.507 52.502 53.050 -0.068 0.000 1.081 454 N CB -0.175 38.267 38.487 -0.075 0.000 1.378 454 N HN 0.358 nan 8.380 nan 0.000 0.520 455 L N 2.077 123.296 121.223 -0.007 0.000 2.485 455 L HA 0.194 4.294 4.340 -0.399 0.000 0.275 455 L C 0.611 177.589 176.870 0.180 0.000 1.207 455 L CA 0.225 55.132 54.840 0.112 0.000 0.855 455 L CB 0.356 42.573 42.059 0.264 0.000 1.114 455 L HN 0.381 nan 8.230 nan 0.000 0.485 456 R N 1.320 121.930 120.500 0.182 0.000 2.628 456 R HA 0.360 4.461 4.340 -0.399 0.000 0.288 456 R C -0.818 175.634 176.300 0.253 0.000 0.980 456 R CA -0.687 55.541 56.100 0.214 0.000 0.891 456 R CB 2.160 32.462 30.300 0.003 0.000 1.188 456 R HN 0.556 nan 8.270 nan 0.000 0.450 457 S N 1.334 117.187 115.700 0.254 0.000 2.549 457 S HA 0.463 4.694 4.470 -0.399 0.000 0.283 457 S C -0.351 174.291 174.600 0.070 0.000 1.320 457 S CA -0.151 58.099 58.200 0.084 0.000 1.058 457 S CB 1.124 64.341 63.200 0.028 0.000 0.882 457 S HN 0.670 nan 8.310 nan 0.000 0.498 458 A N 2.827 125.642 122.820 -0.008 0.000 2.606 458 A HA 0.824 4.904 4.320 -0.399 0.000 0.293 458 A C -1.253 176.341 177.584 0.017 0.000 1.082 458 A CA -0.649 51.330 52.037 -0.097 0.000 0.685 458 A CB 1.158 20.034 19.000 -0.205 0.000 1.284 458 A HN 0.788 nan 8.150 nan 0.000 0.408 459 I N 0.303 120.887 120.570 0.022 0.000 2.686 459 I HA 0.670 4.600 4.170 -0.399 0.000 0.295 459 I C -1.016 175.211 176.117 0.184 0.000 1.114 459 I CA -0.117 61.318 61.300 0.224 0.000 1.038 459 I CB 2.457 40.537 38.000 0.133 0.000 1.238 459 I HN 0.591 nan 8.210 nan 0.000 0.420 460 T N 7.708 122.417 114.554 0.260 0.000 2.792 460 T HA 0.572 4.683 4.350 -0.399 0.000 0.280 460 T C -0.431 174.098 174.700 -0.284 0.000 0.990 460 T CA -0.240 61.877 62.100 0.029 0.000 0.960 460 T CB 0.854 69.764 68.868 0.069 0.000 0.939 460 T HN 0.290 nan 8.240 nan 0.000 0.439 461 I N 4.228 124.523 120.570 -0.458 0.000 2.354 461 I HA 0.393 4.323 4.170 -0.399 0.000 0.286 461 I C -0.404 175.352 176.117 -0.601 0.000 1.007 461 I CA -0.707 60.320 61.300 -0.454 0.000 1.167 461 I CB 0.650 38.364 38.000 -0.475 0.000 1.320 461 I HN 0.459 nan 8.210 nan 0.000 0.458 462 F N 6.653 126.508 119.950 -0.157 0.000 2.399 462 F HA 0.368 4.660 4.527 -0.390 0.000 0.313 462 F C -1.796 173.856 175.800 -0.247 0.000 1.202 462 F CA -2.127 55.708 58.000 -0.274 0.000 1.192 462 F CB -0.289 38.584 39.000 -0.211 0.000 1.256 462 F HN 0.223 nan 8.300 nan 0.000 0.558 463 P HA -0.016 nan 4.420 nan 0.000 0.266 463 P C -1.014 176.253 177.300 -0.054 0.000 1.193 463 P CA -0.151 62.785 63.100 -0.273 0.000 0.770 463 P CB 0.248 31.606 31.700 -0.570 0.000 0.836 464 Q N 2.948 122.718 119.800 -0.050 0.000 2.394 464 Q HA 0.161 4.261 4.340 -0.399 0.000 0.248 464 Q C 0.207 176.120 176.000 -0.145 0.000 0.992 464 Q CA -0.682 54.919 55.803 -0.336 0.000 0.888 464 Q CB 0.799 29.057 28.738 -0.800 0.000 1.257 464 Q HN 0.330 nan 8.270 nan 0.000 0.462 465 R N 0.787 121.203 120.500 -0.141 0.000 2.697 465 R HA -0.040 4.060 4.340 -0.399 0.000 0.265 465 R C -0.022 176.245 176.300 -0.054 0.000 1.009 465 R CA 1.254 57.334 56.100 -0.033 0.000 1.099 465 R CB 0.475 30.746 30.300 -0.049 0.000 0.965 465 R HN 0.982 nan 8.270 nan 0.000 0.428 466 T N -0.518 114.038 114.554 0.004 0.000 3.479 466 T HA 0.033 4.144 4.350 -0.399 0.000 0.197 466 T C 0.785 175.474 174.700 -0.018 0.000 0.912 466 T CA 0.227 62.311 62.100 -0.027 0.000 1.281 466 T CB -0.334 68.502 68.868 -0.052 0.000 1.588 466 T HN 0.732 nan 8.240 nan 0.000 0.389 467 D N 0.679 121.078 120.400 -0.003 0.000 2.349 467 D HA 0.349 4.749 4.640 -0.399 0.000 0.214 467 D C 1.568 177.904 176.300 0.060 0.000 1.063 467 D CA 0.508 54.520 54.000 0.021 0.000 0.847 467 D CB -0.388 40.420 40.800 0.014 0.000 0.933 467 D HN 0.946 nan 8.370 nan 0.000 0.513 468 G N 0.735 109.583 108.800 0.079 0.000 2.179 468 G HA2 -0.375 3.346 3.960 -0.399 0.000 0.260 468 G HA3 -0.375 3.346 3.960 -0.399 0.000 0.260 468 G C 0.882 175.839 174.900 0.094 0.000 0.977 468 G CA 0.460 45.603 45.100 0.072 0.000 0.641 468 G HN 0.465 nan 8.290 nan 0.000 0.533 469 K N -0.461 120.045 120.400 0.176 0.000 2.372 469 K HA 0.303 4.383 4.320 -0.399 0.000 0.200 469 K C 0.507 177.119 176.600 0.019 0.000 1.022 469 K CA 0.163 56.522 56.287 0.121 0.000 1.125 469 K CB 0.344 32.922 32.500 0.129 0.000 0.855 469 K HN 0.494 nan 8.250 nan 0.000 0.524 470 H N 0.024 119.112 119.070 0.030 0.000 2.651 470 H HA 0.181 4.498 4.556 -0.399 0.000 0.241 470 H C -1.163 174.200 175.328 0.060 0.000 1.225 470 H CA -0.929 55.136 56.048 0.028 0.000 0.942 470 H CB 0.139 29.935 29.762 0.057 0.000 1.996 470 H HN 0.001 nan 8.280 nan 0.000 0.600 471 D N 0.484 120.959 120.400 0.125 0.000 2.424 471 D HA 0.033 4.433 4.640 -0.399 0.000 0.244 471 D C -0.097 176.267 176.300 0.107 0.000 1.134 471 D CA 0.339 54.432 54.000 0.154 0.000 0.881 471 D CB 0.436 41.295 40.800 0.098 0.000 1.191 471 D HN 0.101 nan 8.370 nan 0.000 0.445 472 F N 2.627 122.619 119.950 0.069 0.000 2.410 472 F HA 0.383 4.667 4.527 -0.405 0.000 0.348 472 F C 0.950 176.782 175.800 0.054 0.000 1.106 472 F CA -0.282 57.742 58.000 0.039 0.000 1.163 472 F CB 0.726 39.749 39.000 0.038 0.000 1.129 472 F HN -0.126 nan 8.300 nan 0.000 0.516 473 R N 2.310 122.915 120.500 0.176 0.000 2.564 473 R HA 0.424 4.525 4.340 -0.399 0.000 0.284 473 R C -1.587 174.841 176.300 0.214 0.000 1.031 473 R CA -0.904 55.314 56.100 0.196 0.000 0.904 473 R CB 1.836 32.266 30.300 0.216 0.000 1.199 473 R HN 0.356 nan 8.270 nan 0.000 0.443 474 V N 3.889 123.903 119.914 0.168 0.000 2.427 474 V HA 0.052 3.932 4.120 -0.399 0.000 0.268 474 V C 0.779 177.044 176.094 0.285 0.000 1.046 474 V CA -0.272 62.133 62.300 0.175 0.000 0.970 474 V CB 0.580 32.453 31.823 0.084 0.000 1.001 474 V HN 0.717 nan 8.190 nan 0.000 0.476 475 W N 2.586 123.931 121.300 0.074 0.000 2.355 475 W HA -0.073 4.363 4.660 -0.372 0.000 0.309 475 W C 1.222 177.743 176.519 0.003 0.000 1.206 475 W CA 0.203 57.658 57.345 0.184 0.000 1.284 475 W CB -0.791 28.913 29.460 0.408 0.000 1.145 475 W HN 0.540 nan 8.180 nan 0.000 0.502 476 N N 0.295 119.040 118.700 0.075 0.000 2.345 476 N HA -0.045 4.455 4.740 -0.399 0.000 0.243 476 N C 1.302 176.631 175.510 -0.301 0.000 1.246 476 N CA 1.063 53.833 53.050 -0.468 0.000 0.863 476 N CB 0.421 38.791 38.487 -0.195 0.000 1.096 476 N HN -0.039 nan 8.380 nan 0.000 0.446 477 S N 0.562 116.042 115.700 -0.367 0.000 2.414 477 S HA -0.031 4.199 4.470 -0.399 0.000 0.227 477 S C 0.277 174.777 174.600 -0.168 0.000 1.022 477 S CA 0.587 58.670 58.200 -0.195 0.000 0.958 477 S CB 0.044 63.166 63.200 -0.130 0.000 0.797 477 S HN 0.652 nan 8.310 nan 0.000 0.493 478 Q N -0.513 119.180 119.800 -0.179 0.000 2.423 478 Q HA 0.530 4.631 4.340 -0.399 0.000 0.278 478 Q C 0.225 176.102 176.000 -0.205 0.000 1.097 478 Q CA -0.558 55.138 55.803 -0.178 0.000 0.809 478 Q CB 1.991 30.666 28.738 -0.105 0.000 1.391 478 Q HN 0.099 nan 8.270 nan 0.000 0.428 479 L N 0.478 121.576 121.223 -0.209 0.000 2.083 479 L HA -0.022 4.078 4.340 -0.399 0.000 0.209 479 L C 0.546 177.277 176.870 -0.232 0.000 1.083 479 L CA 1.315 56.048 54.840 -0.179 0.000 0.752 479 L CB -0.050 41.909 42.059 -0.167 0.000 0.899 479 L HN 0.491 nan 8.230 nan 0.000 0.433 480 I N -0.052 120.287 120.570 -0.384 0.000 2.382 480 I HA 0.328 4.259 4.170 -0.399 0.000 0.286 480 I C -0.178 175.367 176.117 -0.954 0.000 1.002 480 I CA -0.170 60.734 61.300 -0.659 0.000 1.135 480 I CB 1.229 38.751 38.000 -0.797 0.000 1.288 480 I HN 0.061 nan 8.210 nan 0.000 0.448 481 R N 4.266 124.376 120.500 -0.649 0.000 2.781 481 R HA 0.549 4.650 4.340 -0.399 0.000 0.269 481 R C -1.666 174.436 176.300 -0.330 0.000 1.025 481 R CA -1.068 54.768 56.100 -0.439 0.000 0.914 481 R CB 2.408 32.641 30.300 -0.111 0.000 1.236 481 R HN 0.351 nan 8.270 nan 0.000 0.465 482 Y N 0.126 120.491 120.300 0.109 0.000 2.387 482 Y HA 0.478 4.789 4.550 -0.398 0.000 0.336 482 Y C 0.716 176.687 175.900 0.119 0.000 1.067 482 Y CA -0.863 57.334 58.100 0.163 0.000 1.114 482 Y CB 1.833 40.467 38.460 0.290 0.000 1.208 482 Y HN 0.665 nan 8.280 nan 0.000 0.458 483 A N 1.754 124.729 122.820 0.258 0.000 2.492 483 A HA 0.499 4.579 4.320 -0.399 0.000 0.236 483 A C 0.494 177.979 177.584 -0.165 0.000 1.078 483 A CA 0.434 52.465 52.037 -0.009 0.000 0.773 483 A CB -0.294 18.696 19.000 -0.016 0.000 1.023 483 A HN 0.913 nan 8.150 nan 0.000 0.504 484 G N -0.270 108.295 108.800 -0.392 0.000 2.666 484 G HA2 0.575 4.296 3.960 -0.399 0.000 0.303 484 G HA3 0.575 4.296 3.960 -0.399 0.000 0.303 484 G C -1.313 173.304 174.900 -0.471 0.000 1.412 484 G CA -0.294 44.610 45.100 -0.327 0.000 0.979 484 G HN 0.535 nan 8.290 nan 0.000 0.507 485 Y N 0.924 121.241 120.300 0.030 0.000 2.376 485 Y HA 0.481 4.790 4.550 -0.402 0.000 0.340 485 Y C 0.545 176.445 175.900 0.001 0.000 0.965 485 Y CA -1.002 57.111 58.100 0.021 0.000 1.078 485 Y CB 2.402 40.876 38.460 0.022 0.000 1.193 485 Y HN 0.277 nan 8.280 nan 0.000 0.452 486 K N 2.910 123.393 120.400 0.138 0.000 2.297 486 K HA 0.265 4.345 4.320 -0.399 0.000 0.286 486 K C -0.626 176.019 176.600 0.074 0.000 1.053 486 K CA -0.380 55.953 56.287 0.077 0.000 0.940 486 K CB 0.790 33.318 32.500 0.048 0.000 1.019 486 K HN 0.656 nan 8.250 nan 0.000 0.475 487 Q N 2.783 122.613 119.800 0.050 0.000 2.235 487 Q HA 0.166 4.266 4.340 -0.399 0.000 0.256 487 Q C -1.699 174.310 176.000 0.015 0.000 0.951 487 Q CA -2.133 53.687 55.803 0.028 0.000 0.890 487 Q CB 1.321 30.070 28.738 0.018 0.000 1.279 487 Q HN 0.286 nan 8.270 nan 0.000 0.444 488 P HA -0.251 nan 4.420 nan 0.000 0.218 488 P C 0.395 177.695 177.300 0.000 0.000 1.150 488 P CA 1.472 64.573 63.100 0.001 0.000 0.841 488 P CB 0.239 31.935 31.700 -0.006 0.000 0.784 489 D N -1.604 118.796 120.400 0.000 0.000 2.311 489 D HA -0.098 4.302 4.640 -0.399 0.000 0.212 489 D C 1.582 177.884 176.300 0.003 0.000 0.972 489 D CA 1.732 55.732 54.000 0.000 0.000 0.887 489 D CB -0.665 40.135 40.800 -0.000 0.000 0.915 489 D HN 0.202 nan 8.370 nan 0.000 0.497 490 G N -0.990 107.814 108.800 0.007 0.000 2.234 490 G HA2 -0.291 3.429 3.960 -0.399 0.000 0.235 490 G HA3 -0.291 3.429 3.960 -0.399 0.000 0.235 490 G C 0.617 175.523 174.900 0.010 0.000 0.997 490 G CA 0.746 45.851 45.100 0.008 0.000 0.623 490 G HN 0.718 nan 8.290 nan 0.000 0.514 491 S N -0.788 114.917 115.700 0.010 0.000 2.566 491 S HA 0.804 5.035 4.470 -0.399 0.000 0.277 491 S C -0.043 174.565 174.600 0.014 0.000 1.150 491 S CA 0.505 58.711 58.200 0.009 0.000 1.032 491 S CB 1.853 65.057 63.200 0.007 0.000 1.157 491 S HN 0.687 nan 8.310 nan 0.000 0.507 492 T N 1.098 115.657 114.554 0.007 0.000 2.928 492 T HA 0.539 4.649 4.350 -0.399 0.000 0.296 492 T C -1.304 173.398 174.700 0.002 0.000 1.000 492 T CA -0.452 61.653 62.100 0.008 0.000 0.989 492 T CB 1.194 70.052 68.868 -0.018 0.000 1.005 492 T HN 0.587 nan 8.240 nan 0.000 0.442 493 L N 3.579 124.833 121.223 0.052 0.000 2.309 493 L HA 0.822 4.923 4.340 -0.399 0.000 0.282 493 L C 0.641 177.552 176.870 0.069 0.000 1.036 493 L CA 1.149 56.027 54.840 0.063 0.000 0.806 493 L CB 0.387 42.507 42.059 0.101 0.000 1.220 493 L HN 0.978 nan 8.230 nan 0.000 0.429 494 G N 3.517 112.292 108.800 -0.042 0.000 2.632 494 G HA2 -0.228 3.493 3.960 -0.399 0.000 0.224 494 G HA3 -0.228 3.493 3.960 -0.399 0.000 0.224 494 G C -0.744 173.856 174.900 -0.500 0.000 1.341 494 G CA -0.110 44.914 45.100 -0.127 0.000 0.880 494 G HN 0.869 nan 8.290 nan 0.000 0.566 495 D N 1.461 121.661 120.400 -0.333 0.000 2.344 495 D HA 0.425 4.825 4.640 -0.399 0.000 0.253 495 D C -0.734 175.474 176.300 -0.152 0.000 1.255 495 D CA -1.590 52.218 54.000 -0.320 0.000 0.894 495 D CB 1.151 42.079 40.800 0.212 0.000 1.067 495 D HN 0.026 nan 8.370 nan 0.000 0.492 496 P HA -0.081 nan 4.420 nan 0.000 0.222 496 P C 0.902 178.201 177.300 -0.003 0.000 1.147 496 P CA 0.680 63.738 63.100 -0.070 0.000 0.790 496 P CB 0.188 31.849 31.700 -0.064 0.000 0.780 497 A N -0.398 122.444 122.820 0.036 0.000 2.178 497 A HA -0.145 3.936 4.320 -0.399 0.000 0.218 497 A C 1.642 179.278 177.584 0.087 0.000 1.157 497 A CA 1.427 53.512 52.037 0.079 0.000 0.689 497 A CB -0.853 18.224 19.000 0.129 0.000 0.787 497 A HN 0.166 nan 8.150 nan 0.000 0.465 498 N N -1.115 117.628 118.700 0.072 0.000 2.197 498 N HA 0.132 4.632 4.740 -0.399 0.000 0.228 498 N C 1.139 176.679 175.510 0.050 0.000 1.212 498 N CA 0.245 53.351 53.050 0.094 0.000 0.883 498 N CB 0.595 39.152 38.487 0.116 0.000 1.107 498 N HN 0.168 nan 8.380 nan 0.000 0.519 499 V N 1.362 121.281 119.914 0.008 0.000 2.219 499 V HA -0.291 3.590 4.120 -0.399 0.000 0.248 499 V C 2.577 178.656 176.094 -0.025 0.000 1.053 499 V CA 1.917 64.199 62.300 -0.029 0.000 1.009 499 V CB -0.448 31.367 31.823 -0.013 0.000 0.636 499 V HN 0.354 nan 8.190 nan 0.000 0.445 500 Q N -1.321 118.481 119.800 0.004 0.000 2.112 500 Q HA -0.275 3.826 4.340 -0.399 0.000 0.206 500 Q C 2.128 178.044 176.000 -0.139 0.000 0.987 500 Q CA 2.420 58.194 55.803 -0.049 0.000 0.858 500 Q CB -0.208 28.537 28.738 0.011 0.000 0.905 500 Q HN 0.649 nan 8.270 nan 0.000 0.420 501 F N 0.488 120.297 119.950 -0.235 0.000 2.163 501 F HA -0.138 4.145 4.527 -0.405 0.000 0.297 501 F C 2.199 177.879 175.800 -0.199 0.000 1.094 501 F CA 1.772 59.602 58.000 -0.283 0.000 1.290 501 F CB -0.555 38.353 39.000 -0.153 0.000 1.017 501 F HN -0.024 nan 8.300 nan 0.000 0.483 502 T N 0.394 114.842 114.554 -0.176 0.000 2.737 502 T HA -0.215 3.895 4.350 -0.399 0.000 0.269 502 T C 1.736 176.333 174.700 -0.172 0.000 1.040 502 T CA 1.849 63.814 62.100 -0.226 0.000 1.142 502 T CB -0.345 68.389 68.868 -0.223 0.000 0.861 502 T HN 0.416 nan 8.240 nan 0.000 0.456 503 E N 0.566 120.675 120.200 -0.152 0.000 2.152 503 E HA 0.001 4.112 4.350 -0.399 0.000 0.192 503 E C 2.169 178.672 176.600 -0.161 0.000 0.983 503 E CA 0.760 57.097 56.400 -0.106 0.000 0.818 503 E CB -0.163 29.487 29.700 -0.083 0.000 0.758 503 E HN 0.523 nan 8.360 nan 0.000 0.467 504 I N 0.645 121.050 120.570 -0.275 0.000 2.676 504 I HA -0.188 3.743 4.170 -0.399 0.000 0.259 504 I C 2.183 178.118 176.117 -0.303 0.000 1.194 504 I CA 0.352 61.489 61.300 -0.273 0.000 1.473 504 I CB -0.331 37.499 38.000 -0.284 0.000 1.096 504 I HN 0.183 nan 8.210 nan 0.000 0.443 505 C N 0.925 119.983 119.300 -0.403 0.000 2.457 505 C HA -0.022 4.198 4.460 -0.399 0.000 0.278 505 C C 2.720 177.695 174.990 -0.025 0.000 1.309 505 C CA 0.342 59.171 59.018 -0.315 0.000 1.735 505 C CB -0.619 26.824 27.740 -0.494 0.000 1.992 505 C HN 0.422 nan 8.230 nan 0.000 0.493 506 I N 0.716 121.307 120.570 0.034 0.000 2.439 506 I HA -0.197 3.734 4.170 -0.399 0.000 0.251 506 I C 2.789 178.896 176.117 -0.015 0.000 1.139 506 I CA 1.280 62.627 61.300 0.077 0.000 1.438 506 I CB -0.594 37.458 38.000 0.087 0.000 1.085 506 I HN 0.442 nan 8.210 nan 0.000 0.427 507 Q N 0.571 120.329 119.800 -0.070 0.000 2.311 507 Q HA -0.153 3.948 4.340 -0.399 0.000 0.203 507 Q C 1.871 177.788 176.000 -0.138 0.000 0.954 507 Q CA 0.941 56.681 55.803 -0.105 0.000 0.885 507 Q CB 0.257 28.920 28.738 -0.124 0.000 0.963 507 Q HN 0.477 nan 8.270 nan 0.000 0.471 508 Q N -1.232 118.485 119.800 -0.138 0.000 2.398 508 Q HA 0.093 4.193 4.340 -0.399 0.000 0.204 508 Q C 0.996 176.930 176.000 -0.109 0.000 0.932 508 Q CA 1.205 56.917 55.803 -0.152 0.000 0.916 508 Q CB 1.325 29.957 28.738 -0.177 0.000 1.024 508 Q HN 0.576 nan 8.270 nan 0.000 0.504 509 G N -1.060 107.707 108.800 -0.055 0.000 3.246 509 G HA2 -0.168 3.553 3.960 -0.399 0.000 0.218 509 G HA3 -0.168 3.553 3.960 -0.399 0.000 0.218 509 G C -0.564 174.362 174.900 0.044 0.000 0.978 509 G CA -0.487 44.596 45.100 -0.029 0.000 0.825 509 G HN 0.187 nan 8.290 nan 0.000 0.546 510 W N 3.434 124.656 121.300 -0.131 0.000 2.391 510 W HA 0.472 4.886 4.660 -0.409 0.000 0.339 510 W C 0.493 176.975 176.519 -0.061 0.000 1.252 510 W CA 0.260 57.545 57.345 -0.100 0.000 1.304 510 W CB 0.487 29.885 29.460 -0.104 0.000 1.179 510 W HN 0.022 nan 8.180 nan 0.000 0.567 511 K N 5.313 125.440 120.400 -0.456 0.000 2.284 511 K HA 0.480 4.561 4.320 -0.399 0.000 0.287 511 K C -0.067 175.845 176.600 -1.147 0.000 1.081 511 K CA -0.408 55.546 56.287 -0.556 0.000 0.910 511 K CB 0.481 32.762 32.500 -0.365 0.000 1.088 511 K HN 0.447 nan 8.250 nan 0.000 0.478 512 A N 4.793 127.076 122.820 -0.896 0.000 2.320 512 A HA 0.311 4.391 4.320 -0.399 0.000 0.287 512 A C -1.785 175.462 177.584 -0.563 0.000 1.181 512 A CA -1.334 50.097 52.037 -1.011 0.000 0.831 512 A CB 0.302 19.189 19.000 -0.187 0.000 1.102 512 A HN 0.542 nan 8.150 nan 0.000 0.513 513 P HA -0.008 nan 4.420 nan 0.000 0.233 513 P C 0.066 177.223 177.300 -0.238 0.000 1.167 513 P CA 0.081 63.041 63.100 -0.233 0.000 0.770 513 P CB 0.082 31.729 31.700 -0.088 0.000 0.837 514 R N -1.172 119.097 120.500 -0.385 0.000 3.336 514 R HA -0.112 3.988 4.340 -0.399 0.000 0.260 514 R C 0.588 176.686 176.300 -0.337 0.000 1.032 514 R CA 0.435 56.069 56.100 -0.778 0.000 0.693 514 R CB -2.179 27.720 30.300 -0.668 0.000 1.134 514 R HN 0.348 nan 8.270 nan 0.000 0.433 515 G N -0.832 107.951 108.800 -0.028 0.000 2.601 515 G HA2 0.371 4.092 3.960 -0.399 0.000 0.317 515 G HA3 0.371 4.092 3.960 -0.399 0.000 0.317 515 G C 0.405 175.415 174.900 0.183 0.000 1.246 515 G CA -0.556 44.596 45.100 0.088 0.000 1.012 515 G HN 0.229 nan 8.290 nan 0.000 0.494 516 R N -1.240 119.311 120.500 0.086 0.000 2.148 516 R HA 0.107 4.208 4.340 -0.399 0.000 0.223 516 R C 0.033 176.086 176.300 -0.411 0.000 1.088 516 R CA 0.913 56.940 56.100 -0.121 0.000 0.985 516 R CB -0.109 30.087 30.300 -0.173 0.000 0.880 516 R HN 0.392 nan 8.270 nan 0.000 0.451 517 F N 0.851 120.849 119.950 0.080 0.000 2.623 517 F HA 0.255 4.541 4.527 -0.402 0.000 0.361 517 F C -1.047 174.863 175.800 0.183 0.000 1.469 517 F CA -1.073 56.803 58.000 -0.208 0.000 1.126 517 F CB 0.884 39.577 39.000 -0.512 0.000 1.221 517 F HN -0.224 nan 8.300 nan 0.000 0.536 518 D N 1.667 122.363 120.400 0.492 0.000 2.325 518 D HA 0.155 4.555 4.640 -0.399 0.000 0.251 518 D C 0.204 176.854 176.300 0.584 0.000 1.196 518 D CA 0.168 54.504 54.000 0.560 0.000 0.866 518 D CB 1.930 43.125 40.800 0.657 0.000 1.101 518 D HN -0.056 nan 8.370 nan 0.000 0.476 519 V N 4.137 124.337 119.914 0.476 0.000 2.485 519 V HA -0.039 3.842 4.120 -0.399 0.000 0.287 519 V C 1.061 177.215 176.094 0.101 0.000 1.022 519 V CA -0.253 62.182 62.300 0.227 0.000 1.067 519 V CB -0.001 31.905 31.823 0.137 0.000 0.967 519 V HN 0.368 nan 8.190 nan 0.000 0.479 520 L N 8.818 129.989 121.223 -0.088 0.000 2.483 520 L HA 0.204 4.305 4.340 -0.399 0.000 0.276 520 L C -1.635 175.016 176.870 -0.364 0.000 1.213 520 L CA -1.108 53.514 54.840 -0.363 0.000 0.843 520 L CB 0.403 42.370 42.059 -0.152 0.000 1.107 520 L HN 0.476 nan 8.230 nan 0.000 0.487 521 P HA 0.176 nan 4.420 nan 0.000 0.277 521 P C -0.925 176.249 177.300 -0.209 0.000 1.240 521 P CA -0.430 62.410 63.100 -0.433 0.000 0.798 521 P CB 0.884 32.143 31.700 -0.736 0.000 0.979 522 L N 1.966 123.146 121.223 -0.071 0.000 2.350 522 L HA 0.345 4.446 4.340 -0.399 0.000 0.275 522 L C 0.636 177.534 176.870 0.047 0.000 1.099 522 L CA -0.542 54.326 54.840 0.048 0.000 0.808 522 L CB 0.390 42.510 42.059 0.101 0.000 1.149 522 L HN 0.238 nan 8.230 nan 0.000 0.442 523 L N 5.167 126.459 121.223 0.116 0.000 2.337 523 L HA 0.452 4.553 4.340 -0.399 0.000 0.269 523 L C -0.849 175.985 176.870 -0.061 0.000 1.018 523 L CA -0.265 54.562 54.840 -0.022 0.000 0.876 523 L CB 0.895 42.953 42.059 -0.001 0.000 1.236 523 L HN 0.481 nan 8.230 nan 0.000 0.436 524 L N 4.017 125.205 121.223 -0.060 0.000 2.296 524 L HA 0.479 4.580 4.340 -0.399 0.000 0.286 524 L C -0.223 176.559 176.870 -0.147 0.000 1.023 524 L CA -0.310 54.504 54.840 -0.043 0.000 0.812 524 L CB 1.820 43.895 42.059 0.025 0.000 1.223 524 L HN 0.550 nan 8.230 nan 0.000 0.421 525 Q N 3.090 122.802 119.800 -0.146 0.000 2.333 525 Q HA 0.696 4.797 4.340 -0.399 0.000 0.268 525 Q C -1.412 174.424 176.000 -0.274 0.000 1.007 525 Q CA -0.607 55.075 55.803 -0.203 0.000 0.810 525 Q CB 2.184 30.854 28.738 -0.114 0.000 1.264 525 Q HN 0.766 nan 8.270 nan 0.000 0.452 526 A N 4.095 126.673 122.820 -0.402 0.000 2.330 526 A HA 0.387 4.468 4.320 -0.399 0.000 0.327 526 A C 0.194 177.245 177.584 -0.888 0.000 1.155 526 A CA -0.365 51.140 52.037 -0.888 0.000 0.803 526 A CB 0.741 19.471 19.000 -0.450 0.000 1.208 526 A HN 1.116 nan 8.150 nan 0.000 0.477 527 N N 0.846 118.661 118.700 -1.474 0.000 2.725 527 N HA -0.239 4.261 4.740 -0.399 0.000 0.249 527 N C 0.949 176.288 175.510 -0.285 0.000 1.103 527 N CA 1.330 54.057 53.050 -0.538 0.000 0.707 527 N CB -0.671 37.694 38.487 -0.204 0.000 1.043 527 N HN 2.232 nan 8.380 nan 0.000 0.553 528 G N -1.009 107.627 108.800 -0.274 0.000 2.166 528 G HA2 -0.326 3.395 3.960 -0.399 0.000 0.260 528 G HA3 -0.326 3.395 3.960 -0.399 0.000 0.260 528 G C 0.163 175.000 174.900 -0.105 0.000 0.986 528 G CA 0.588 45.599 45.100 -0.149 0.000 0.683 528 G HN 0.594 nan 8.290 nan 0.000 0.527 529 N N 0.897 119.504 118.700 -0.156 0.000 2.381 529 N HA 0.273 4.773 4.740 -0.399 0.000 0.254 529 N C 0.100 175.566 175.510 -0.074 0.000 1.264 529 N CA -0.424 52.578 53.050 -0.081 0.000 0.942 529 N CB 0.342 38.770 38.487 -0.098 0.000 1.190 529 N HN 0.156 nan 8.380 nan 0.000 0.495 530 D N 1.442 121.847 120.400 0.007 0.000 2.525 530 D HA 0.049 4.450 4.640 -0.399 0.000 0.235 530 D C -1.867 174.298 176.300 -0.225 0.000 1.137 530 D CA -0.196 53.772 54.000 -0.054 0.000 0.868 530 D CB 0.114 41.009 40.800 0.158 0.000 1.180 530 D HN 0.273 nan 8.370 nan 0.000 0.465 531 P HA 0.162 nan 4.420 nan 0.000 0.274 531 P C -0.630 176.464 177.300 -0.344 0.000 1.231 531 P CA -0.236 62.536 63.100 -0.546 0.000 0.790 531 P CB 1.192 32.152 31.700 -1.234 0.000 0.951 532 E N 0.884 120.911 120.200 -0.288 0.000 2.312 532 E HA 0.485 4.595 4.350 -0.399 0.000 0.267 532 E C -0.559 175.780 176.600 -0.435 0.000 0.894 532 E CA -1.015 55.180 56.400 -0.342 0.000 0.773 532 E CB 1.566 31.044 29.700 -0.371 0.000 1.241 532 E HN 0.318 nan 8.360 nan 0.000 0.432 533 L N 1.868 122.760 121.223 -0.552 0.000 2.375 533 L HA 0.484 4.584 4.340 -0.399 0.000 0.271 533 L C -0.821 175.503 176.870 -0.910 0.000 1.107 533 L CA -0.153 54.381 54.840 -0.510 0.000 0.806 533 L CB 0.256 42.112 42.059 -0.338 0.000 1.146 533 L HN 0.439 nan 8.230 nan 0.000 0.447 534 F N 0.211 119.915 119.950 -0.410 0.000 2.608 534 F HA 0.347 3.767 4.527 -1.845 0.000 0.309 534 F C -0.261 175.272 175.800 -0.445 0.000 1.103 534 F CA -0.774 56.840 58.000 -0.643 0.000 0.954 534 F CB 1.956 40.158 39.000 -1.329 0.000 1.267 534 F HN 0.264 nan 8.300 nan 0.000 0.444 535 Q N 2.558 122.284 119.800 -0.123 0.000 2.278 535 Q HA 0.543 4.644 4.340 -0.399 0.000 0.257 535 Q C -0.654 175.457 176.000 0.184 0.000 0.928 535 Q CA -0.286 55.546 55.803 0.047 0.000 0.932 535 Q CB 1.011 29.828 28.738 0.130 0.000 1.221 535 Q HN 0.547 nan 8.270 nan 0.000 0.434 536 I N 6.552 127.264 120.570 0.238 0.000 2.752 536 I HA 0.035 3.965 4.170 -0.399 0.000 0.289 536 I C -1.805 174.450 176.117 0.231 0.000 1.197 536 I CA -1.542 59.947 61.300 0.315 0.000 1.432 536 I CB 0.345 38.447 38.000 0.170 0.000 1.359 536 I HN 0.524 nan 8.210 nan 0.000 0.571 537 P HA 0.001 nan 4.420 nan 0.000 0.261 537 P C -1.972 175.396 177.300 0.113 0.000 1.183 537 P CA -0.737 62.455 63.100 0.152 0.000 0.761 537 P CB 0.069 31.833 31.700 0.108 0.000 0.785 538 P HA -0.220 nan 4.420 nan 0.000 0.217 538 P C 1.263 178.608 177.300 0.075 0.000 1.148 538 P CA 1.423 64.581 63.100 0.097 0.000 0.828 538 P CB -0.190 31.568 31.700 0.097 0.000 0.783 539 E N -0.100 120.139 120.200 0.065 0.000 2.516 539 E HA -0.083 4.028 4.350 -0.399 0.000 0.199 539 E C 1.414 178.039 176.600 0.043 0.000 1.069 539 E CA 0.717 57.146 56.400 0.048 0.000 0.876 539 E CB -0.812 28.913 29.700 0.040 0.000 0.843 539 E HN 0.324 nan 8.360 nan 0.000 0.530 540 L N 0.743 121.995 121.223 0.048 0.000 2.554 540 L HA 0.149 4.249 4.340 -0.399 0.000 0.225 540 L C 0.576 177.474 176.870 0.046 0.000 1.104 540 L CA -0.091 54.773 54.840 0.041 0.000 0.866 540 L CB 0.677 42.755 42.059 0.033 0.000 1.047 540 L HN -0.113 nan 8.230 nan 0.000 0.468 541 V N 2.462 122.407 119.914 0.051 0.000 2.299 541 V HA 0.102 3.982 4.120 -0.399 0.000 0.255 541 V C 0.130 176.262 176.094 0.062 0.000 1.100 541 V CA -0.496 61.833 62.300 0.049 0.000 0.938 541 V CB 0.797 32.645 31.823 0.043 0.000 1.139 541 V HN 0.085 nan 8.190 nan 0.000 0.490 542 L N 5.353 126.615 121.223 0.065 0.000 2.500 542 L HA 0.331 4.432 4.340 -0.399 0.000 0.272 542 L C 0.220 177.130 176.870 0.068 0.000 1.149 542 L CA 0.824 55.694 54.840 0.050 0.000 0.897 542 L CB -0.008 42.075 42.059 0.040 0.000 1.178 542 L HN 0.631 nan 8.230 nan 0.000 0.473 543 E N 3.395 123.618 120.200 0.038 0.000 2.244 543 E HA 0.587 4.697 4.350 -0.399 0.000 0.266 543 E C -1.340 175.219 176.600 -0.068 0.000 0.914 543 E CA -1.019 55.405 56.400 0.039 0.000 0.794 543 E CB 2.402 32.158 29.700 0.093 0.000 1.210 543 E HN 0.399 nan 8.360 nan 0.000 0.414 544 V N 3.314 123.154 119.914 -0.123 0.000 2.409 544 V HA 0.307 4.188 4.120 -0.399 0.000 0.291 544 V C -2.375 173.688 176.094 -0.053 0.000 1.020 544 V CA -2.161 60.017 62.300 -0.203 0.000 0.848 544 V CB 1.279 32.758 31.823 -0.574 0.000 0.990 544 V HN 0.549 nan 8.190 nan 0.000 0.430 545 P HA 0.236 nan 4.420 nan 0.000 0.271 545 P C -0.674 176.669 177.300 0.072 0.000 1.216 545 P CA -0.153 62.949 63.100 0.003 0.000 0.771 545 P CB 0.431 32.131 31.700 0.001 0.000 0.864 546 I N 4.525 125.181 120.570 0.142 0.000 2.304 546 I HA 0.290 4.220 4.170 -0.399 0.000 0.291 546 I C 1.018 177.314 176.117 0.299 0.000 1.018 546 I CA -0.351 61.098 61.300 0.249 0.000 1.260 546 I CB -0.033 38.195 38.000 0.379 0.000 1.390 546 I HN 0.418 nan 8.210 nan 0.000 0.475 547 R N 5.439 126.064 120.500 0.208 0.000 2.888 547 R HA 0.527 4.628 4.340 -0.399 0.000 0.266 547 R C -1.106 175.191 176.300 -0.005 0.000 1.020 547 R CA -0.673 55.541 56.100 0.189 0.000 0.963 547 R CB 2.052 32.464 30.300 0.186 0.000 1.197 547 R HN 0.544 nan 8.270 nan 0.000 0.481 548 H N 1.797 120.712 119.070 -0.259 0.000 2.469 548 H HA 0.313 4.630 4.556 -0.400 0.000 0.342 548 H C -1.772 173.224 175.328 -0.554 0.000 1.115 548 H CA -2.058 53.673 56.048 -0.528 0.000 1.204 548 H CB 2.477 31.822 29.762 -0.695 0.000 1.492 548 H HN 0.352 nan 8.280 nan 0.000 0.499 549 P HA 0.006 nan 4.420 nan 0.000 0.233 549 P C 0.426 177.441 177.300 -0.476 0.000 1.167 549 P CA 0.913 63.354 63.100 -1.099 0.000 0.770 549 P CB 0.766 31.602 31.700 -1.441 0.000 0.837 550 K N -1.547 118.716 120.400 -0.228 0.000 2.443 550 K HA 0.192 4.272 4.320 -0.399 0.000 0.200 550 K C 0.547 177.031 176.600 -0.194 0.000 1.278 550 K CA 0.007 56.152 56.287 -0.237 0.000 0.925 550 K CB 0.293 32.562 32.500 -0.386 0.000 1.225 550 K HN 0.075 nan 8.250 nan 0.000 0.514 551 F N 2.557 122.352 119.950 -0.258 0.000 2.434 551 F HA 0.019 4.306 4.527 -0.400 0.000 0.358 551 F C 1.234 176.695 175.800 -0.565 0.000 1.136 551 F CA -0.725 56.856 58.000 -0.699 0.000 1.157 551 F CB 0.793 38.937 39.000 -1.427 0.000 1.167 551 F HN 0.043 nan 8.300 nan 0.000 0.539 552 D N 4.896 125.196 120.400 -0.167 0.000 2.178 552 D HA -0.180 4.220 4.640 -0.399 0.000 0.202 552 D C 1.981 178.286 176.300 0.009 0.000 0.974 552 D CA 1.200 55.179 54.000 -0.035 0.000 0.841 552 D CB 0.033 40.866 40.800 0.055 0.000 0.953 552 D HN 0.651 nan 8.370 nan 0.000 0.478 553 W N -0.558 120.839 121.300 0.161 0.000 2.699 553 W HA -0.044 4.376 4.660 -0.400 0.000 0.249 553 W C 1.492 178.085 176.519 0.124 0.000 1.280 553 W CA -0.416 56.986 57.345 0.094 0.000 1.345 553 W CB -1.406 28.058 29.460 0.007 0.000 1.128 553 W HN -0.093 nan 8.180 nan 0.000 0.642 554 F N 3.746 123.586 119.950 -0.183 0.000 2.202 554 F HA -0.265 4.022 4.527 -0.400 0.000 0.301 554 F C 2.558 178.427 175.800 0.115 0.000 1.082 554 F CA 3.012 60.990 58.000 -0.037 0.000 1.313 554 F CB -0.056 38.817 39.000 -0.213 0.000 1.024 554 F HN -0.122 nan 8.300 nan 0.000 0.495 555 K N -0.820 119.750 120.400 0.283 0.000 2.217 555 K HA -0.124 3.956 4.320 -0.399 0.000 0.202 555 K C 1.238 177.916 176.600 0.130 0.000 1.051 555 K CA 1.632 58.042 56.287 0.205 0.000 0.952 555 K CB -0.500 32.098 32.500 0.164 0.000 0.736 555 K HN 0.096 nan 8.250 nan 0.000 0.453 556 D N 1.313 121.797 120.400 0.139 0.000 2.351 556 D HA -0.083 4.317 4.640 -0.399 0.000 0.216 556 D C 1.523 177.858 176.300 0.057 0.000 0.968 556 D CA 0.739 54.801 54.000 0.102 0.000 0.899 556 D CB -0.034 40.842 40.800 0.126 0.000 0.907 556 D HN 0.285 nan 8.370 nan 0.000 0.514 557 L N -0.565 120.668 121.223 0.018 0.000 2.376 557 L HA 0.070 4.170 4.340 -0.399 0.000 0.219 557 L C 1.649 178.527 176.870 0.014 0.000 1.133 557 L CA 0.607 55.422 54.840 -0.043 0.000 0.816 557 L CB -0.277 41.659 42.059 -0.205 0.000 0.933 557 L HN 0.126 nan 8.230 nan 0.000 0.449 558 G N 0.512 109.337 108.800 0.042 0.000 2.147 558 G HA2 -0.266 3.454 3.960 -0.399 0.000 0.244 558 G HA3 -0.266 3.454 3.960 -0.399 0.000 0.244 558 G C 0.112 175.036 174.900 0.040 0.000 1.005 558 G CA -0.197 44.948 45.100 0.074 0.000 0.713 558 G HN 0.226 nan 8.290 nan 0.000 0.515 559 L N 0.133 121.347 121.223 -0.016 0.000 2.326 559 L HA 0.671 4.772 4.340 -0.399 0.000 0.278 559 L C 0.662 177.420 176.870 -0.186 0.000 1.092 559 L CA -0.343 54.432 54.840 -0.108 0.000 0.810 559 L CB 1.283 43.278 42.059 -0.107 0.000 1.153 559 L HN 0.448 nan 8.230 nan 0.000 0.439 560 K N 2.193 122.306 120.400 -0.478 0.000 2.532 560 K HA 0.521 4.601 4.320 -0.399 0.000 0.265 560 K C -1.911 174.723 176.600 0.056 0.000 0.948 560 K CA -1.003 55.138 56.287 -0.244 0.000 0.842 560 K CB 2.517 34.791 32.500 -0.377 0.000 1.392 560 K HN 0.547 nan 8.250 nan 0.000 0.436 561 W N 3.065 124.392 121.300 0.045 0.000 3.031 561 W HA 0.364 4.787 4.660 -0.394 0.000 0.337 561 W C -1.110 175.525 176.519 0.193 0.000 1.187 561 W CA -0.913 56.525 57.345 0.155 0.000 1.166 561 W CB 1.775 31.229 29.460 -0.011 0.000 1.437 561 W HN 0.727 nan 8.180 nan 0.000 0.551 562 Y N 0.307 120.508 120.300 -0.164 0.000 2.301 562 Y HA 0.537 4.851 4.550 -0.393 0.000 0.328 562 Y C 1.032 177.162 175.900 0.383 0.000 1.242 562 Y CA -0.065 58.042 58.100 0.012 0.000 1.323 562 Y CB 0.190 38.529 38.460 -0.203 0.000 1.266 562 Y HN 0.457 nan 8.280 nan 0.000 0.527 563 G N 1.303 110.373 108.800 0.449 0.000 2.511 563 G HA2 -0.009 3.712 3.960 -0.399 0.000 0.217 563 G HA3 -0.009 3.712 3.960 -0.399 0.000 0.217 563 G C -0.297 174.970 174.900 0.612 0.000 1.133 563 G CA 0.093 45.511 45.100 0.530 0.000 0.792 563 G HN 0.542 nan 8.290 nan 0.000 0.539 564 L N 2.324 123.874 121.223 0.546 0.000 2.295 564 L HA 0.484 4.584 4.340 -0.399 0.000 0.281 564 L C -2.377 174.672 176.870 0.297 0.000 1.018 564 L CA -2.554 52.488 54.840 0.338 0.000 0.841 564 L CB 1.922 44.108 42.059 0.212 0.000 1.218 564 L HN -0.191 nan 8.230 nan 0.000 0.424 565 P HA 0.366 nan 4.420 nan 0.000 0.287 565 P C -1.386 175.848 177.300 -0.110 0.000 1.307 565 P CA -0.299 62.696 63.100 -0.174 0.000 0.777 565 P CB 1.409 32.645 31.700 -0.774 0.000 0.883 566 A N 4.247 127.003 122.820 -0.107 0.000 2.651 566 A HA 0.413 4.493 4.320 -0.399 0.000 0.290 566 A C -0.502 176.880 177.584 -0.336 0.000 1.185 566 A CA -0.590 51.330 52.037 -0.195 0.000 0.746 566 A CB 0.763 19.674 19.000 -0.148 0.000 1.213 566 A HN 0.280 nan 8.150 nan 0.000 0.429 567 V N 2.616 122.171 119.914 -0.597 0.000 2.555 567 V HA 0.386 4.266 4.120 -0.399 0.000 0.286 567 V C 1.199 176.856 176.094 -0.728 0.000 1.044 567 V CA 1.054 62.941 62.300 -0.688 0.000 1.026 567 V CB 1.377 32.634 31.823 -0.943 0.000 0.981 567 V HN 1.166 nan 8.190 nan 0.000 0.480 568 S N 1.444 116.905 115.700 -0.397 0.000 2.847 568 S HA 0.072 4.302 4.470 -0.399 0.000 0.254 568 S C 0.656 175.182 174.600 -0.125 0.000 1.039 568 S CA -0.094 57.959 58.200 -0.245 0.000 1.113 568 S CB -0.119 62.979 63.200 -0.169 0.000 1.092 568 S HN 0.796 nan 8.310 nan 0.000 0.620 569 N N 1.050 119.672 118.700 -0.130 0.000 2.204 569 N HA 0.325 4.825 4.740 -0.399 0.000 0.219 569 N C 0.025 175.538 175.510 0.004 0.000 1.151 569 N CA -0.334 52.683 53.050 -0.055 0.000 0.867 569 N CB -0.182 38.261 38.487 -0.072 0.000 1.043 569 N HN 0.387 nan 8.380 nan 0.000 0.516 570 M N 0.465 120.079 119.600 0.023 0.000 2.494 570 M HA 0.382 4.622 4.480 -0.399 0.000 0.300 570 M C -0.607 175.809 176.300 0.193 0.000 1.189 570 M CA -0.904 54.470 55.300 0.123 0.000 0.982 570 M CB 2.124 34.825 32.600 0.169 0.000 1.534 570 M HN 0.044 nan 8.290 nan 0.000 0.488 571 L N 2.571 123.912 121.223 0.197 0.000 2.333 571 L HA 0.546 4.646 4.340 -0.399 0.000 0.280 571 L C -1.574 175.409 176.870 0.188 0.000 1.004 571 L CA -0.979 53.965 54.840 0.174 0.000 0.820 571 L CB 1.406 43.518 42.059 0.088 0.000 1.247 571 L HN 0.584 nan 8.230 nan 0.000 0.416 572 L N 4.912 126.254 121.223 0.200 0.000 2.264 572 L HA 0.465 4.565 4.340 -0.399 0.000 0.289 572 L C -0.512 176.397 176.870 0.064 0.000 1.044 572 L CA 0.302 55.162 54.840 0.033 0.000 0.807 572 L CB 1.342 43.424 42.059 0.038 0.000 1.192 572 L HN 0.710 nan 8.230 nan 0.000 0.425 573 E N 5.819 125.976 120.200 -0.072 0.000 2.129 573 E HA 0.474 4.584 4.350 -0.399 0.000 0.268 573 E C -1.451 175.084 176.600 -0.109 0.000 0.900 573 E CA -0.508 55.855 56.400 -0.063 0.000 0.755 573 E CB 0.972 30.627 29.700 -0.075 0.000 1.117 573 E HN 0.718 nan 8.360 nan 0.000 0.410 574 I N 2.683 123.197 120.570 -0.094 0.000 2.465 574 I HA 0.317 4.247 4.170 -0.399 0.000 0.291 574 I C 0.863 176.748 176.117 -0.386 0.000 1.014 574 I CA -0.734 60.374 61.300 -0.320 0.000 1.093 574 I CB 2.078 39.860 38.000 -0.364 0.000 1.267 574 I HN 0.805 nan 8.210 nan 0.000 0.431 575 G N 4.276 112.780 108.800 -0.494 0.000 2.441 575 G HA2 -0.106 3.614 3.960 -0.399 0.000 0.298 575 G HA3 -0.106 3.614 3.960 -0.399 0.000 0.298 575 G C 1.083 176.016 174.900 0.056 0.000 0.949 575 G CA 0.937 45.975 45.100 -0.104 0.000 1.072 575 G HN 1.588 nan 8.290 nan 0.000 0.512 576 G N -2.025 106.767 108.800 -0.014 0.000 2.184 576 G HA2 -0.281 3.439 3.960 -0.399 0.000 0.264 576 G HA3 -0.281 3.439 3.960 -0.399 0.000 0.264 576 G C 0.505 175.361 174.900 -0.073 0.000 0.975 576 G CA 0.686 45.785 45.100 -0.001 0.000 0.642 576 G HN 1.273 nan 8.290 nan 0.000 0.536 577 L N 0.414 121.531 121.223 -0.176 0.000 2.334 577 L HA 0.583 4.684 4.340 -0.399 0.000 0.277 577 L C 0.318 176.914 176.870 -0.458 0.000 1.075 577 L CA -0.545 54.065 54.840 -0.384 0.000 0.804 577 L CB 1.230 42.934 42.059 -0.592 0.000 1.174 577 L HN 0.129 nan 8.230 nan 0.000 0.438 578 E N 2.794 122.667 120.200 -0.545 0.000 2.145 578 E HA 0.323 4.433 4.350 -0.399 0.000 0.262 578 E C -1.451 174.846 176.600 -0.505 0.000 0.883 578 E CA -0.341 55.837 56.400 -0.370 0.000 0.748 578 E CB 1.360 30.949 29.700 -0.186 0.000 1.140 578 E HN 0.297 nan 8.360 nan 0.000 0.417 579 F N 2.028 121.953 119.950 -0.042 0.000 2.309 579 F HA 0.092 4.378 4.527 -0.402 0.000 0.366 579 F C 1.524 177.359 175.800 0.059 0.000 1.104 579 F CA -0.463 57.535 58.000 -0.004 0.000 1.179 579 F CB 0.933 39.914 39.000 -0.033 0.000 1.437 579 F HN 0.396 nan 8.300 nan 0.000 0.528 580 S N 0.991 116.803 115.700 0.186 0.000 2.481 580 S HA 0.220 4.451 4.470 -0.399 0.000 0.231 580 S C 0.830 175.556 174.600 0.210 0.000 0.996 580 S CA 0.214 58.514 58.200 0.166 0.000 0.942 580 S CB 0.073 63.346 63.200 0.123 0.000 0.768 580 S HN 0.461 nan 8.310 nan 0.000 0.520 581 A N 0.998 123.993 122.820 0.291 0.000 2.310 581 A HA 0.609 4.689 4.320 -0.399 0.000 0.304 581 A C -0.031 177.793 177.584 0.399 0.000 1.231 581 A CA -0.630 51.608 52.037 0.336 0.000 0.799 581 A CB 0.409 19.630 19.000 0.368 0.000 1.162 581 A HN 1.031 nan 8.150 nan 0.000 0.486 582 C N 0.751 120.233 119.300 0.303 0.000 3.090 582 C HA 0.434 4.654 4.460 -0.399 0.000 0.227 582 C C -2.854 172.264 174.990 0.212 0.000 1.753 582 C CA -1.679 57.494 59.018 0.258 0.000 1.152 582 C CB -0.400 27.526 27.740 0.310 0.000 2.036 582 C HN 0.566 nan 8.230 nan 0.000 0.610 583 P HA 0.282 nan 4.420 nan 0.000 0.262 583 P C -0.556 176.734 177.300 -0.016 0.000 1.182 583 P CA 1.111 64.151 63.100 -0.100 0.000 0.761 583 P CB 0.320 31.941 31.700 -0.132 0.000 0.795 584 F N -0.121 119.764 119.950 -0.109 0.000 2.613 584 F HA 0.795 5.084 4.527 -0.397 0.000 0.314 584 F C -0.749 174.971 175.800 -0.134 0.000 1.075 584 F CA -1.359 56.593 58.000 -0.080 0.000 0.945 584 F CB 1.523 40.367 39.000 -0.259 0.000 1.310 584 F HN 0.411 nan 8.300 nan 0.000 0.467 585 S N 0.078 115.908 115.700 0.218 0.000 2.550 585 S HA 0.912 5.142 4.470 -0.399 0.000 0.270 585 S C -0.799 173.771 174.600 -0.050 0.000 1.145 585 S CA -0.097 58.152 58.200 0.081 0.000 0.852 585 S CB 1.473 64.801 63.200 0.213 0.000 1.119 585 S HN 1.559 nan 8.310 nan 0.000 0.465 586 G N 0.319 109.041 108.800 -0.130 0.000 3.190 586 G HA2 0.715 4.436 3.960 -0.399 0.000 0.191 586 G HA3 0.715 4.436 3.960 -0.399 0.000 0.191 586 G C -1.270 173.664 174.900 0.057 0.000 1.523 586 G CA -0.071 44.900 45.100 -0.214 0.000 0.842 586 G HN 1.292 nan 8.290 nan 0.000 0.782 587 W N -1.400 119.898 121.300 -0.005 0.000 3.137 587 W HA 0.779 5.198 4.660 -0.401 0.000 0.324 587 W C -1.736 174.786 176.519 0.005 0.000 1.253 587 W CA -2.335 55.027 57.345 0.028 0.000 1.183 587 W CB 0.314 29.836 29.460 0.103 0.000 1.424 587 W HN 0.419 nan 8.180 nan 0.000 0.566 588 Y N 2.725 123.245 120.300 0.367 0.000 2.336 588 Y HA 0.286 4.596 4.550 -0.400 0.000 0.331 588 Y C 1.049 177.034 175.900 0.142 0.000 1.211 588 Y CA -0.545 57.642 58.100 0.145 0.000 1.346 588 Y CB 1.234 39.680 38.460 -0.024 0.000 1.271 588 Y HN 0.434 nan 8.280 nan 0.000 0.538 589 M N 2.402 122.163 119.600 0.269 0.000 2.233 589 M HA 0.284 4.525 4.480 -0.399 0.000 0.355 589 M C 1.195 177.510 176.300 0.025 0.000 1.191 589 M CA 0.148 55.538 55.300 0.150 0.000 1.101 589 M CB 1.150 33.814 32.600 0.107 0.000 1.592 589 M HN 0.902 nan 8.290 nan 0.000 0.461 590 G N 1.175 109.948 108.800 -0.045 0.000 2.469 590 G HA2 -0.270 3.450 3.960 -0.399 0.000 0.219 590 G HA3 -0.270 3.450 3.960 -0.399 0.000 0.219 590 G C 1.165 175.929 174.900 -0.227 0.000 1.150 590 G CA 1.594 46.582 45.100 -0.185 0.000 0.763 590 G HN 0.888 nan 8.290 nan 0.000 0.561 591 T N -0.471 113.991 114.554 -0.152 0.000 2.849 591 T HA -0.103 4.008 4.350 -0.399 0.000 0.270 591 T C 1.925 176.482 174.700 -0.238 0.000 1.066 591 T CA 1.688 63.660 62.100 -0.214 0.000 1.130 591 T CB -0.332 68.381 68.868 -0.257 0.000 0.864 591 T HN 0.533 nan 8.240 nan 0.000 0.481 592 E N 0.867 120.945 120.200 -0.203 0.000 2.118 592 E HA -0.051 4.060 4.350 -0.399 0.000 0.195 592 E C 2.084 178.427 176.600 -0.428 0.000 0.992 592 E CA 1.401 57.689 56.400 -0.188 0.000 0.804 592 E CB -0.299 29.426 29.700 0.042 0.000 0.741 592 E HN 0.620 nan 8.360 nan 0.000 0.458 593 I N -0.023 120.127 120.570 -0.701 0.000 2.364 593 I HA -0.028 3.903 4.170 -0.399 0.000 0.241 593 I C 2.583 178.132 176.117 -0.946 0.000 1.082 593 I CA 0.853 61.452 61.300 -1.168 0.000 1.401 593 I CB -0.483 36.652 38.000 -1.442 0.000 1.126 593 I HN 0.085 nan 8.210 nan 0.000 0.429 594 G N 0.681 109.153 108.800 -0.546 0.000 2.408 594 G HA2 -0.111 3.609 3.960 -0.399 0.000 0.217 594 G HA3 -0.111 3.609 3.960 -0.399 0.000 0.217 594 G C 1.616 176.469 174.900 -0.078 0.000 1.150 594 G CA 0.892 45.880 45.100 -0.187 0.000 0.776 594 G HN 0.205 nan 8.290 nan 0.000 0.542 595 V N 0.185 120.001 119.914 -0.164 0.000 2.403 595 V HA 0.066 3.947 4.120 -0.399 0.000 0.239 595 V C 2.819 178.848 176.094 -0.108 0.000 1.041 595 V CA 1.031 63.262 62.300 -0.115 0.000 1.051 595 V CB -0.283 31.444 31.823 -0.160 0.000 0.704 595 V HN 0.114 nan 8.190 nan 0.000 0.472 596 R N 0.854 121.253 120.500 -0.167 0.000 2.052 596 R HA 0.035 4.136 4.340 -0.399 0.000 0.226 596 R C 2.086 178.329 176.300 -0.094 0.000 1.145 596 R CA 1.170 57.197 56.100 -0.123 0.000 0.952 596 R CB -1.317 28.907 30.300 -0.127 0.000 0.847 596 R HN 0.468 nan 8.270 nan 0.000 0.431 597 N N 0.557 119.112 118.700 -0.242 0.000 2.149 597 N HA -0.157 4.344 4.740 -0.399 0.000 0.188 597 N C 1.936 177.490 175.510 0.073 0.000 1.019 597 N CA 1.334 54.247 53.050 -0.228 0.000 0.857 597 N CB -0.363 37.586 38.487 -0.898 0.000 0.997 597 N HN 0.430 nan 8.380 nan 0.000 0.426 598 Y N -0.677 119.572 120.300 -0.085 0.000 2.347 598 Y HA 0.028 4.338 4.550 -0.400 0.000 0.294 598 Y C 2.030 177.982 175.900 0.088 0.000 1.117 598 Y CA 0.222 58.343 58.100 0.035 0.000 1.184 598 Y CB 0.322 38.776 38.460 -0.011 0.000 1.047 598 Y HN 0.073 nan 8.280 nan 0.000 0.546 599 C N -1.029 118.390 119.300 0.197 0.000 2.935 599 C HA 0.132 4.353 4.460 -0.399 0.000 0.308 599 C C 0.214 175.249 174.990 0.076 0.000 1.263 599 C CA -0.683 58.409 59.018 0.124 0.000 1.738 599 C CB -0.646 27.144 27.740 0.083 0.000 2.237 599 C HN 0.251 nan 8.230 nan 0.000 0.600 600 D N 2.359 122.794 120.400 0.058 0.000 2.583 600 D HA -0.020 4.380 4.640 -0.399 0.000 0.232 600 D C 1.058 177.391 176.300 0.056 0.000 1.128 600 D CA 0.516 54.539 54.000 0.038 0.000 0.859 600 D CB 0.400 41.218 40.800 0.030 0.000 1.169 600 D HN 0.223 nan 8.370 nan 0.000 0.481 601 N N 0.732 119.454 118.700 0.037 0.000 2.149 601 N HA -0.171 4.330 4.740 -0.399 0.000 0.188 601 N C 1.497 177.028 175.510 0.036 0.000 1.019 601 N CA 1.121 54.195 53.050 0.040 0.000 0.857 601 N CB -0.155 38.348 38.487 0.028 0.000 0.997 601 N HN 0.437 nan 8.380 nan 0.000 0.426 602 S N -0.216 115.502 115.700 0.030 0.000 2.603 602 S HA 0.185 4.415 4.470 -0.399 0.000 0.220 602 S C 1.215 175.830 174.600 0.024 0.000 0.967 602 S CA -0.171 58.043 58.200 0.023 0.000 0.920 602 S CB 0.536 63.749 63.200 0.022 0.000 0.773 602 S HN 0.027 nan 8.310 nan 0.000 0.529 603 R N 0.270 120.799 120.500 0.049 0.000 2.261 603 R HA 0.389 4.490 4.340 -0.399 0.000 0.116 603 R C 1.042 177.365 176.300 0.038 0.000 1.533 603 R CA -0.272 55.870 56.100 0.070 0.000 1.423 603 R CB -1.152 29.245 30.300 0.162 0.000 1.225 603 R HN 0.330 nan 8.270 nan 0.000 0.476 604 Y N 1.481 121.879 120.300 0.164 0.000 2.439 604 Y HA 0.002 4.312 4.550 -0.401 0.000 0.292 604 Y C 0.654 176.621 175.900 0.111 0.000 1.130 604 Y CA 1.105 59.305 58.100 0.165 0.000 1.254 604 Y CB -0.079 38.552 38.460 0.286 0.000 1.000 604 Y HN 0.535 nan 8.280 nan 0.000 0.554 605 N N 1.017 119.854 118.700 0.228 0.000 2.671 605 N HA -0.215 4.285 4.740 -0.399 0.000 0.261 605 N C 0.288 175.877 175.510 0.132 0.000 1.053 605 N CA 0.428 53.564 53.050 0.143 0.000 0.732 605 N CB -1.031 37.511 38.487 0.092 0.000 0.887 605 N HN 0.632 nan 8.380 nan 0.000 0.546 606 I N -2.662 117.990 120.570 0.138 0.000 4.018 606 I HA 0.120 4.050 4.170 -0.399 0.000 0.337 606 I C 1.768 177.941 176.117 0.094 0.000 1.327 606 I CA -0.517 60.836 61.300 0.088 0.000 1.100 606 I CB 0.002 38.015 38.000 0.021 0.000 1.025 606 I HN 0.156 nan 8.210 nan 0.000 0.396 607 L N 1.195 122.500 121.223 0.136 0.000 2.013 607 L HA -0.189 3.911 4.340 -0.399 0.000 0.212 607 L C 2.745 179.767 176.870 0.253 0.000 1.073 607 L CA 1.799 56.751 54.840 0.187 0.000 0.753 607 L CB -0.539 41.616 42.059 0.161 0.000 0.890 607 L HN 0.366 nan 8.230 nan 0.000 0.432 608 E N -0.267 120.070 120.200 0.228 0.000 2.070 608 E HA -0.325 3.786 4.350 -0.399 0.000 0.197 608 E C 2.064 178.685 176.600 0.034 0.000 1.004 608 E CA 1.951 58.449 56.400 0.163 0.000 0.805 608 E CB -0.028 29.735 29.700 0.104 0.000 0.744 608 E HN 0.492 nan 8.360 nan 0.000 0.451 609 E N 0.078 120.287 120.200 0.016 0.000 2.072 609 E HA -0.134 3.976 4.350 -0.399 0.000 0.190 609 E C 2.148 178.694 176.600 -0.091 0.000 0.982 609 E CA 0.883 57.251 56.400 -0.053 0.000 0.803 609 E CB 0.243 29.913 29.700 -0.049 0.000 0.755 609 E HN 0.022 nan 8.360 nan 0.000 0.453 610 V N 1.324 121.224 119.914 -0.024 0.000 2.295 610 V HA -0.263 3.618 4.120 -0.399 0.000 0.246 610 V C 2.485 178.574 176.094 -0.008 0.000 1.049 610 V CA 1.811 64.115 62.300 0.007 0.000 1.024 610 V CB -0.864 31.041 31.823 0.136 0.000 0.648 610 V HN 0.444 nan 8.190 nan 0.000 0.447 611 A N -0.324 122.540 122.820 0.074 0.000 1.908 611 A HA -0.282 3.798 4.320 -0.399 0.000 0.218 611 A C 2.288 179.795 177.584 -0.129 0.000 1.181 611 A CA 2.159 54.241 52.037 0.075 0.000 0.627 611 A CB -0.528 18.616 19.000 0.242 0.000 0.818 611 A HN 0.540 nan 8.150 nan 0.000 0.445 612 K N -0.473 119.807 120.400 -0.199 0.000 2.152 612 K HA -0.149 3.931 4.320 -0.399 0.000 0.206 612 K C 1.804 178.177 176.600 -0.379 0.000 1.048 612 K CA 1.448 57.572 56.287 -0.271 0.000 0.933 612 K CB -0.072 32.285 32.500 -0.238 0.000 0.721 612 K HN 0.317 nan 8.250 nan 0.000 0.447 613 K N 0.039 120.117 120.400 -0.538 0.000 2.243 613 K HA 0.033 4.113 4.320 -0.399 0.000 0.201 613 K C 1.745 177.713 176.600 -1.054 0.000 1.051 613 K CA 0.837 56.508 56.287 -1.026 0.000 0.970 613 K CB 0.102 31.601 32.500 -1.670 0.000 0.755 613 K HN 0.230 nan 8.250 nan 0.000 0.465 614 M N 0.624 119.877 119.600 -0.578 0.000 2.618 614 M HA -0.025 4.215 4.480 -0.399 0.000 0.240 614 M C -0.414 175.763 176.300 -0.205 0.000 1.123 614 M CA 0.225 55.332 55.300 -0.321 0.000 1.060 614 M CB -0.167 32.384 32.600 -0.081 0.000 1.535 614 M HN -0.014 nan 8.290 nan 0.000 0.507 615 D N 1.958 122.212 120.400 -0.242 0.000 2.737 615 D HA -0.151 4.249 4.640 -0.399 0.000 0.238 615 D C -1.106 175.133 176.300 -0.103 0.000 1.157 615 D CA 0.553 54.449 54.000 -0.173 0.000 0.694 615 D CB -0.867 39.843 40.800 -0.151 0.000 1.021 615 D HN 0.286 nan 8.370 nan 0.000 0.420 616 L N 0.128 121.293 121.223 -0.096 0.000 2.375 616 L HA 0.411 4.512 4.340 -0.399 0.000 0.268 616 L C 0.894 177.696 176.870 -0.114 0.000 1.058 616 L CA -1.020 53.799 54.840 -0.036 0.000 0.803 616 L CB 0.867 42.972 42.059 0.077 0.000 1.212 616 L HN -0.044 nan 8.230 nan 0.000 0.451 617 D N 1.705 122.070 120.400 -0.059 0.000 2.348 617 D HA 0.135 4.535 4.640 -0.399 0.000 0.259 617 D C 0.387 176.549 176.300 -0.231 0.000 1.296 617 D CA 0.377 54.316 54.000 -0.103 0.000 0.931 617 D CB 0.673 41.464 40.800 -0.014 0.000 1.067 617 D HN 0.360 nan 8.370 nan 0.000 0.503 618 M N 2.645 121.952 119.600 -0.488 0.000 2.453 618 M HA 0.166 4.406 4.480 -0.399 0.000 0.239 618 M C 1.564 177.626 176.300 -0.397 0.000 1.151 618 M CA -0.067 54.644 55.300 -0.983 0.000 0.989 618 M CB 0.451 32.317 32.600 -1.223 0.000 1.548 618 M HN 0.231 nan 8.290 nan 0.000 0.479 619 R N 1.021 121.421 120.500 -0.166 0.000 2.119 619 R HA 0.039 4.140 4.340 -0.399 0.000 0.222 619 R C -0.057 176.273 176.300 0.050 0.000 1.088 619 R CA 0.843 56.912 56.100 -0.051 0.000 0.984 619 R CB 0.188 30.461 30.300 -0.045 0.000 0.884 619 R HN 0.286 nan 8.270 nan 0.000 0.447 620 K N -0.252 120.219 120.400 0.117 0.000 2.378 620 K HA 0.177 4.257 4.320 -0.399 0.000 0.252 620 K C 0.583 177.353 176.600 0.283 0.000 0.931 620 K CA -0.300 56.083 56.287 0.160 0.000 0.794 620 K CB 1.944 34.506 32.500 0.103 0.000 1.181 620 K HN -0.118 nan 8.250 nan 0.000 0.425 621 T N -2.076 112.611 114.554 0.221 0.000 2.849 621 T HA -0.201 3.909 4.350 -0.399 0.000 0.270 621 T C 1.703 176.438 174.700 0.059 0.000 1.066 621 T CA 1.740 63.922 62.100 0.137 0.000 1.130 621 T CB -0.397 68.495 68.868 0.039 0.000 0.864 621 T HN 0.555 nan 8.240 nan 0.000 0.481 622 S N 1.869 117.616 115.700 0.079 0.000 2.555 622 S HA -0.031 4.199 4.470 -0.399 0.000 0.230 622 S C 2.098 176.741 174.600 0.072 0.000 0.978 622 S CA 0.708 58.939 58.200 0.053 0.000 0.934 622 S CB -0.762 62.466 63.200 0.047 0.000 0.766 622 S HN 0.781 nan 8.310 nan 0.000 0.533 623 S N 1.938 117.719 115.700 0.134 0.000 2.555 623 S HA 0.160 4.391 4.470 -0.399 0.000 0.230 623 S C 0.990 175.667 174.600 0.129 0.000 0.978 623 S CA 0.210 58.502 58.200 0.152 0.000 0.934 623 S CB -1.051 62.284 63.200 0.225 0.000 0.766 623 S HN 0.632 nan 8.310 nan 0.000 0.533 624 L N 0.563 121.815 121.223 0.048 0.000 3.737 624 L HA -0.188 3.912 4.340 -0.399 0.000 0.418 624 L C 1.673 178.529 176.870 -0.024 0.000 1.216 624 L CA 0.764 55.574 54.840 -0.050 0.000 0.915 624 L CB -2.647 39.403 42.059 -0.016 0.000 1.834 624 L HN 0.733 nan 8.230 nan 0.000 0.943 625 W N 0.036 121.352 121.300 0.026 0.000 2.363 625 W HA -0.156 4.265 4.660 -0.400 0.000 0.296 625 W C 1.804 178.347 176.519 0.039 0.000 1.212 625 W CA 1.249 58.612 57.345 0.030 0.000 1.260 625 W CB -0.732 28.737 29.460 0.015 0.000 1.131 625 W HN 0.235 nan 8.180 nan 0.000 0.530 626 K N 1.030 120.970 120.400 -0.767 0.000 2.063 626 K HA -0.193 3.888 4.320 -0.399 0.000 0.208 626 K C 1.516 177.995 176.600 -0.202 0.000 1.048 626 K CA 2.532 58.452 56.287 -0.611 0.000 0.928 626 K CB -0.299 31.684 32.500 -0.861 0.000 0.713 626 K HN 0.049 nan 8.250 nan 0.000 0.442 627 D N 0.056 120.354 120.400 -0.171 0.000 2.183 627 D HA -0.117 4.283 4.640 -0.399 0.000 0.203 627 D C 1.910 178.222 176.300 0.020 0.000 0.969 627 D CA 0.866 54.825 54.000 -0.067 0.000 0.842 627 D CB 0.078 40.840 40.800 -0.063 0.000 0.957 627 D HN 0.211 nan 8.370 nan 0.000 0.484 628 Q N 0.348 120.187 119.800 0.064 0.000 2.046 628 Q HA -0.045 4.055 4.340 -0.399 0.000 0.200 628 Q C 2.329 178.436 176.000 0.180 0.000 0.975 628 Q CA 1.295 57.177 55.803 0.131 0.000 0.836 628 Q CB -0.205 28.633 28.738 0.166 0.000 0.896 628 Q HN 0.298 nan 8.270 nan 0.000 0.428 629 A N 1.027 123.968 122.820 0.201 0.000 1.972 629 A HA -0.171 3.909 4.320 -0.399 0.000 0.219 629 A C 2.070 179.783 177.584 0.216 0.000 1.169 629 A CA 1.070 53.256 52.037 0.249 0.000 0.635 629 A CB -0.541 18.621 19.000 0.270 0.000 0.810 629 A HN 0.320 nan 8.150 nan 0.000 0.446 630 L N -0.167 121.134 121.223 0.131 0.000 2.027 630 L HA -0.097 4.003 4.340 -0.399 0.000 0.206 630 L C 2.390 179.328 176.870 0.113 0.000 1.074 630 L CA 1.845 56.744 54.840 0.099 0.000 0.745 630 L CB -0.510 41.562 42.059 0.022 0.000 0.898 630 L HN 0.147 nan 8.230 nan 0.000 0.433 631 V N 0.116 120.095 119.914 0.108 0.000 2.287 631 V HA -0.283 3.597 4.120 -0.399 0.000 0.248 631 V C 2.679 178.863 176.094 0.150 0.000 1.053 631 V CA 2.023 64.390 62.300 0.112 0.000 1.027 631 V CB -0.758 31.130 31.823 0.107 0.000 0.646 631 V HN 0.491 nan 8.190 nan 0.000 0.447 632 E N -0.126 120.207 120.200 0.222 0.000 2.051 632 E HA -0.175 3.936 4.350 -0.399 0.000 0.192 632 E C 2.185 178.959 176.600 0.290 0.000 0.991 632 E CA 1.373 57.958 56.400 0.309 0.000 0.799 632 E CB -0.407 29.542 29.700 0.416 0.000 0.748 632 E HN 0.576 nan 8.360 nan 0.000 0.449 633 I N 1.927 122.707 120.570 0.350 0.000 2.194 633 I HA -0.311 3.619 4.170 -0.399 0.000 0.246 633 I C 2.107 178.352 176.117 0.215 0.000 1.093 633 I CA 1.133 62.671 61.300 0.397 0.000 1.355 633 I CB -0.301 37.936 38.000 0.395 0.000 1.046 633 I HN 0.101 nan 8.210 nan 0.000 0.413 634 N N 0.465 119.245 118.700 0.133 0.000 2.354 634 N HA -0.023 4.478 4.740 -0.399 0.000 0.179 634 N C 1.970 177.491 175.510 0.018 0.000 1.021 634 N CA 1.020 54.102 53.050 0.053 0.000 0.887 634 N CB 0.120 38.621 38.487 0.024 0.000 0.974 634 N HN 0.371 nan 8.380 nan 0.000 0.437 635 I N 1.380 121.950 120.570 0.001 0.000 2.226 635 I HA -0.231 3.699 4.170 -0.399 0.000 0.245 635 I C 2.442 178.447 176.117 -0.186 0.000 1.100 635 I CA 0.789 62.028 61.300 -0.102 0.000 1.374 635 I CB -0.185 37.707 38.000 -0.180 0.000 1.057 635 I HN 0.062 nan 8.210 nan 0.000 0.413 636 A N 0.255 122.934 122.820 -0.235 0.000 1.898 636 A HA -0.125 3.955 4.320 -0.399 0.000 0.216 636 A C 2.420 179.988 177.584 -0.027 0.000 1.181 636 A CA 1.409 53.261 52.037 -0.308 0.000 0.620 636 A CB -0.893 17.669 19.000 -0.729 0.000 0.819 636 A HN 0.211 nan 8.150 nan 0.000 0.442 637 V N 0.252 120.191 119.914 0.041 0.000 2.255 637 V HA -0.305 3.575 4.120 -0.399 0.000 0.247 637 V C 2.613 178.746 176.094 0.065 0.000 1.051 637 V CA 2.210 64.560 62.300 0.083 0.000 1.018 637 V CB -0.839 30.953 31.823 -0.051 0.000 0.641 637 V HN 0.580 nan 8.190 nan 0.000 0.445 638 L N -1.389 119.835 121.223 0.001 0.000 2.017 638 L HA -0.236 3.865 4.340 -0.399 0.000 0.208 638 L C 2.506 179.426 176.870 0.083 0.000 1.073 638 L CA 2.243 57.092 54.840 0.015 0.000 0.745 638 L CB -0.776 41.287 42.059 0.007 0.000 0.894 638 L HN 0.436 nan 8.230 nan 0.000 0.432 639 Y N 0.480 120.743 120.300 -0.061 0.000 2.165 639 Y HA -0.285 4.025 4.550 -0.399 0.000 0.286 639 Y C 2.742 178.634 175.900 -0.014 0.000 1.155 639 Y CA 1.794 59.845 58.100 -0.081 0.000 1.164 639 Y CB -0.271 38.068 38.460 -0.202 0.000 0.978 639 Y HN 0.074 nan 8.280 nan 0.000 0.513 640 S N 0.078 115.759 115.700 -0.030 0.000 2.356 640 S HA -0.155 4.075 4.470 -0.399 0.000 0.223 640 S C 1.763 176.342 174.600 -0.034 0.000 1.032 640 S CA 1.473 59.636 58.200 -0.061 0.000 1.005 640 S CB -0.711 62.563 63.200 0.123 0.000 0.867 640 S HN 0.442 nan 8.310 nan 0.000 0.449 641 F N 1.987 121.883 119.950 -0.090 0.000 2.134 641 F HA -0.104 4.183 4.527 -0.400 0.000 0.299 641 F C 2.656 178.397 175.800 -0.098 0.000 1.097 641 F CA 1.117 59.084 58.000 -0.056 0.000 1.264 641 F CB -0.747 38.248 39.000 -0.008 0.000 1.001 641 F HN 0.205 nan 8.300 nan 0.000 0.479 642 Q N -0.575 119.259 119.800 0.056 0.000 2.050 642 Q HA -0.180 3.921 4.340 -0.399 0.000 0.202 642 Q C 2.364 178.278 176.000 -0.143 0.000 0.980 642 Q CA 2.012 57.786 55.803 -0.049 0.000 0.840 642 Q CB -0.462 28.243 28.738 -0.056 0.000 0.898 642 Q HN 0.237 nan 8.270 nan 0.000 0.424 643 S N 0.858 116.387 115.700 -0.286 0.000 2.419 643 S HA -0.117 4.114 4.470 -0.399 0.000 0.233 643 S C 0.833 175.317 174.600 -0.192 0.000 1.016 643 S CA 1.163 59.175 58.200 -0.313 0.000 0.974 643 S CB -0.068 62.810 63.200 -0.536 0.000 0.786 643 S HN 0.318 nan 8.310 nan 0.000 0.492 644 D N 0.323 120.620 120.400 -0.172 0.000 2.328 644 D HA 0.182 4.582 4.640 -0.399 0.000 0.221 644 D C 0.168 176.402 176.300 -0.109 0.000 1.072 644 D CA 0.127 54.043 54.000 -0.140 0.000 0.850 644 D CB 0.026 40.721 40.800 -0.176 0.000 0.922 644 D HN 0.054 nan 8.370 nan 0.000 0.516 645 K N -0.449 119.897 120.400 -0.090 0.000 3.077 645 K HA -0.136 3.945 4.320 -0.399 0.000 0.264 645 K C -0.969 175.601 176.600 -0.050 0.000 1.008 645 K CA 0.201 56.449 56.287 -0.064 0.000 0.740 645 K CB -1.500 30.962 32.500 -0.063 0.000 1.273 645 K HN 0.006 nan 8.250 nan 0.000 0.477 646 V N 1.464 121.359 119.914 -0.031 0.000 2.347 646 V HA 0.180 4.060 4.120 -0.399 0.000 0.280 646 V C 0.646 176.824 176.094 0.140 0.000 1.021 646 V CA -0.745 61.568 62.300 0.022 0.000 0.847 646 V CB 1.674 33.436 31.823 -0.101 0.000 0.990 646 V HN 0.331 nan 8.190 nan 0.000 0.444 647 T N 6.701 121.285 114.554 0.050 0.000 2.867 647 T HA 0.246 4.356 4.350 -0.399 0.000 0.290 647 T C -0.221 174.542 174.700 0.105 0.000 1.025 647 T CA 1.030 63.090 62.100 -0.067 0.000 1.146 647 T CB 0.032 68.701 68.868 -0.331 0.000 1.024 647 T HN 0.587 nan 8.240 nan 0.000 0.519 648 I N 2.458 123.042 120.570 0.023 0.000 2.918 648 I HA 0.627 4.557 4.170 -0.399 0.000 0.301 648 I C -1.423 174.723 176.117 0.048 0.000 1.312 648 I CA -1.014 60.338 61.300 0.087 0.000 1.007 648 I CB 1.962 39.943 38.000 -0.031 0.000 1.281 648 I HN 0.454 nan 8.210 nan 0.000 0.440 649 V N 5.205 125.213 119.914 0.157 0.000 2.604 649 V HA 0.507 4.388 4.120 -0.399 0.000 0.305 649 V C -1.049 175.105 176.094 0.100 0.000 1.043 649 V CA -0.239 62.151 62.300 0.150 0.000 0.888 649 V CB 2.166 34.172 31.823 0.305 0.000 0.995 649 V HN 0.883 nan 8.190 nan 0.000 0.429 650 D N 3.676 124.112 120.400 0.061 0.000 2.354 650 D HA 0.214 4.614 4.640 -0.399 0.000 0.247 650 D C 1.239 177.540 176.300 0.003 0.000 1.138 650 D CA 0.038 54.058 54.000 0.033 0.000 0.958 650 D CB 0.511 41.303 40.800 -0.015 0.000 1.144 650 D HN 0.728 nan 8.370 nan 0.000 0.458 651 H N -0.128 118.886 119.070 -0.094 0.000 2.457 651 H HA -0.137 4.179 4.556 -0.400 0.000 0.294 651 H C 0.945 176.189 175.328 -0.142 0.000 1.064 651 H CA 1.280 57.239 56.048 -0.149 0.000 1.330 651 H CB -0.549 29.074 29.762 -0.233 0.000 1.395 651 H HN 0.520 nan 8.280 nan 0.000 0.541 652 H N 0.654 119.507 119.070 -0.362 0.000 2.307 652 H HA -0.045 4.271 4.556 -0.399 0.000 0.303 652 H C 2.440 177.746 175.328 -0.037 0.000 1.073 652 H CA 1.277 57.222 56.048 -0.171 0.000 1.338 652 H CB -0.191 29.445 29.762 -0.209 0.000 1.389 652 H HN 0.338 nan 8.280 nan 0.000 0.503 653 S N 0.332 116.086 115.700 0.089 0.000 2.359 653 S HA -0.161 4.069 4.470 -0.399 0.000 0.224 653 S C 2.413 177.085 174.600 0.121 0.000 1.035 653 S CA 1.231 59.487 58.200 0.094 0.000 1.018 653 S CB -0.311 62.936 63.200 0.079 0.000 0.876 653 S HN 0.510 nan 8.310 nan 0.000 0.448 654 A N 0.905 123.800 122.820 0.124 0.000 1.851 654 A HA -0.138 3.942 4.320 -0.399 0.000 0.216 654 A C 2.477 180.166 177.584 0.175 0.000 1.195 654 A CA 2.702 54.833 52.037 0.156 0.000 0.622 654 A CB -1.792 17.290 19.000 0.136 0.000 0.831 654 A HN 0.749 nan 8.150 nan 0.000 0.444 655 T N -2.192 112.450 114.554 0.146 0.000 2.746 655 T HA -0.191 3.919 4.350 -0.399 0.000 0.267 655 T C 1.759 176.589 174.700 0.217 0.000 1.039 655 T CA 1.535 63.745 62.100 0.183 0.000 1.142 655 T CB -0.487 68.456 68.868 0.126 0.000 0.866 655 T HN 0.560 nan 8.240 nan 0.000 0.444 656 E N 0.911 121.212 120.200 0.168 0.000 2.070 656 E HA -0.176 3.935 4.350 -0.399 0.000 0.197 656 E C 2.465 179.153 176.600 0.146 0.000 1.004 656 E CA 1.562 58.048 56.400 0.143 0.000 0.805 656 E CB -0.272 29.495 29.700 0.112 0.000 0.744 656 E HN 0.555 nan 8.360 nan 0.000 0.451 657 S N -0.140 115.658 115.700 0.162 0.000 2.368 657 S HA -0.129 4.102 4.470 -0.399 0.000 0.224 657 S C 1.481 176.200 174.600 0.198 0.000 1.029 657 S CA 0.848 59.143 58.200 0.160 0.000 0.988 657 S CB -0.346 62.952 63.200 0.163 0.000 0.838 657 S HN 0.346 nan 8.310 nan 0.000 0.462 658 F N 2.312 122.332 119.950 0.115 0.000 2.171 658 F HA -0.078 4.209 4.527 -0.399 0.000 0.300 658 F C 1.764 177.659 175.800 0.157 0.000 1.090 658 F CA 0.874 58.962 58.000 0.147 0.000 1.293 658 F CB -0.213 38.856 39.000 0.116 0.000 1.013 658 F HN 0.099 nan 8.300 nan 0.000 0.486 659 I N 0.664 121.317 120.570 0.139 0.000 2.163 659 I HA -0.315 3.615 4.170 -0.399 0.000 0.243 659 I C 2.468 178.560 176.117 -0.041 0.000 1.085 659 I CA 1.479 62.801 61.300 0.037 0.000 1.347 659 I CB -1.381 36.686 38.000 0.111 0.000 1.044 659 I HN 0.191 nan 8.210 nan 0.000 0.408 660 K N -0.177 120.230 120.400 0.012 0.000 2.063 660 K HA -0.274 3.806 4.320 -0.399 0.000 0.208 660 K C 2.294 178.885 176.600 -0.015 0.000 1.048 660 K CA 1.797 58.090 56.287 0.010 0.000 0.928 660 K CB -0.258 32.269 32.500 0.045 0.000 0.713 660 K HN 0.322 nan 8.250 nan 0.000 0.442 661 H N 0.326 119.312 119.070 -0.140 0.000 2.387 661 H HA -0.044 4.273 4.556 -0.399 0.000 0.299 661 H C 1.996 177.165 175.328 -0.266 0.000 1.090 661 H CA 2.028 57.961 56.048 -0.191 0.000 1.332 661 H CB -0.005 29.633 29.762 -0.207 0.000 1.386 661 H HN 0.126 nan 8.280 nan 0.000 0.516 662 M N 0.045 119.341 119.600 -0.506 0.000 2.080 662 M HA -0.172 4.068 4.480 -0.399 0.000 0.260 662 M C 2.127 178.377 176.300 -0.083 0.000 1.068 662 M CA 2.075 57.162 55.300 -0.356 0.000 1.109 662 M CB -0.133 32.311 32.600 -0.261 0.000 1.342 662 M HN 0.451 nan 8.290 nan 0.000 0.405 663 E N 0.029 120.176 120.200 -0.088 0.000 2.118 663 E HA -0.191 3.919 4.350 -0.399 0.000 0.195 663 E C 1.706 178.296 176.600 -0.017 0.000 0.992 663 E CA 1.068 57.452 56.400 -0.027 0.000 0.804 663 E CB -0.269 29.409 29.700 -0.037 0.000 0.741 663 E HN 0.524 nan 8.360 nan 0.000 0.458 664 N N 1.025 119.680 118.700 -0.075 0.000 2.106 664 N HA -0.143 4.357 4.740 -0.399 0.000 0.188 664 N C 1.672 177.116 175.510 -0.111 0.000 1.029 664 N CA 0.909 53.919 53.050 -0.068 0.000 0.848 664 N CB -0.209 38.254 38.487 -0.040 0.000 1.007 664 N HN 0.162 nan 8.380 nan 0.000 0.423 665 E N 0.216 120.267 120.200 -0.249 0.000 2.153 665 E HA -0.144 3.966 4.350 -0.399 0.000 0.194 665 E C 1.805 178.236 176.600 -0.281 0.000 0.988 665 E CA 0.742 56.953 56.400 -0.315 0.000 0.811 665 E CB -0.318 29.073 29.700 -0.516 0.000 0.746 665 E HN 0.517 nan 8.360 nan 0.000 0.466 666 Y N 1.364 121.568 120.300 -0.160 0.000 2.184 666 Y HA -0.135 4.175 4.550 -0.399 0.000 0.290 666 Y C 2.604 178.451 175.900 -0.088 0.000 1.129 666 Y CA 1.749 59.785 58.100 -0.106 0.000 1.144 666 Y CB -0.060 38.346 38.460 -0.090 0.000 0.995 666 Y HN 0.070 nan 8.280 nan 0.000 0.513 667 R N -1.831 118.702 120.500 0.055 0.000 2.115 667 R HA -0.060 4.040 4.340 -0.399 0.000 0.226 667 R C 1.857 178.141 176.300 -0.026 0.000 1.100 667 R CA 1.628 57.735 56.100 0.012 0.000 0.980 667 R CB -1.173 29.132 30.300 0.010 0.000 0.875 667 R HN 0.240 nan 8.270 nan 0.000 0.445 668 C N -0.298 118.974 119.300 -0.046 0.000 2.634 668 C HA 0.315 4.535 4.460 -0.399 0.000 0.268 668 C C 2.110 177.058 174.990 -0.069 0.000 1.322 668 C CA -0.097 58.895 59.018 -0.043 0.000 1.737 668 C CB -0.511 27.218 27.740 -0.017 0.000 1.976 668 C HN 0.527 nan 8.230 nan 0.000 0.547 669 R N -0.882 119.545 120.500 -0.122 0.000 2.612 669 R HA 0.219 4.320 4.340 -0.399 0.000 0.260 669 R C 1.274 177.460 176.300 -0.189 0.000 0.943 669 R CA 0.910 56.921 56.100 -0.148 0.000 1.036 669 R CB 0.541 30.728 30.300 -0.188 0.000 1.520 669 R HN 0.347 nan 8.270 nan 0.000 0.563 670 G N 0.268 108.940 108.800 -0.214 0.000 2.136 670 G HA2 -0.160 3.561 3.960 -0.399 0.000 0.242 670 G HA3 -0.160 3.561 3.960 -0.399 0.000 0.242 670 G C 0.095 174.721 174.900 -0.456 0.000 0.989 670 G CA 0.215 45.171 45.100 -0.239 0.000 0.682 670 G HN 0.781 nan 8.290 nan 0.000 0.522 671 G N -2.455 105.887 108.800 -0.764 0.000 2.321 671 G HA2 0.553 4.274 3.960 -0.399 0.000 0.298 671 G HA3 0.553 4.274 3.960 -0.399 0.000 0.298 671 G C -0.938 173.516 174.900 -0.743 0.000 1.385 671 G CA 0.341 44.750 45.100 -1.153 0.000 0.856 671 G HN 1.862 nan 8.290 nan 0.000 0.584 672 C N 2.102 121.109 119.300 -0.488 0.000 2.968 672 C HA 0.645 4.865 4.460 -0.399 0.000 0.389 672 C C -2.586 172.321 174.990 -0.138 0.000 1.068 672 C CA -1.127 57.747 59.018 -0.239 0.000 1.272 672 C CB 1.048 28.661 27.740 -0.211 0.000 1.711 672 C HN 0.685 nan 8.230 nan 0.000 0.501 673 P HA 0.380 nan 4.420 nan 0.000 0.267 673 P C -0.594 176.609 177.300 -0.162 0.000 1.209 673 P CA 0.670 63.381 63.100 -0.648 0.000 0.763 673 P CB 0.963 32.118 31.700 -0.908 0.000 0.816 674 A N 2.779 125.585 122.820 -0.024 0.000 2.455 674 A HA 0.434 4.514 4.320 -0.399 0.000 0.300 674 A C -0.991 176.658 177.584 0.108 0.000 1.040 674 A CA -0.537 51.575 52.037 0.124 0.000 0.697 674 A CB 1.283 20.489 19.000 0.342 0.000 1.265 674 A HN 0.435 nan 8.150 nan 0.000 0.407 675 D N 2.055 122.505 120.400 0.083 0.000 2.473 675 D HA 0.132 4.533 4.640 -0.399 0.000 0.226 675 D C 0.727 177.173 176.300 0.243 0.000 1.089 675 D CA -0.540 53.545 54.000 0.141 0.000 0.883 675 D CB 0.296 41.129 40.800 0.055 0.000 1.029 675 D HN 0.613 nan 8.370 nan 0.000 0.517 676 W N 3.953 125.297 121.300 0.073 0.000 2.342 676 W HA -0.243 4.177 4.660 -0.399 0.000 0.297 676 W C 1.540 178.096 176.519 0.062 0.000 1.213 676 W CA 1.071 58.444 57.345 0.048 0.000 1.251 676 W CB 0.137 29.604 29.460 0.012 0.000 1.136 676 W HN 0.283 nan 8.180 nan 0.000 0.526 677 V N -0.264 119.970 119.914 0.534 0.000 2.392 677 V HA -0.319 3.561 4.120 -0.399 0.000 0.249 677 V C 1.526 177.706 176.094 0.143 0.000 1.059 677 V CA 2.141 64.680 62.300 0.398 0.000 1.051 677 V CB -0.958 31.104 31.823 0.399 0.000 0.658 677 V HN 0.309 nan 8.190 nan 0.000 0.455 678 W N -1.422 119.874 121.300 -0.006 0.000 2.630 678 W HA 0.228 4.648 4.660 -0.401 0.000 0.271 678 W C 2.206 178.627 176.519 -0.164 0.000 1.244 678 W CA -0.092 57.216 57.345 -0.062 0.000 1.353 678 W CB -0.234 29.212 29.460 -0.023 0.000 1.080 678 W HN 0.073 nan 8.180 nan 0.000 0.594 679 I N 0.037 120.586 120.570 -0.034 0.000 2.252 679 I HA -0.105 3.825 4.170 -0.399 0.000 0.245 679 I C 0.684 176.615 176.117 -0.310 0.000 1.102 679 I CA 0.891 62.040 61.300 -0.251 0.000 1.385 679 I CB -1.537 36.226 38.000 -0.395 0.000 1.064 679 I HN -0.395 nan 8.210 nan 0.000 0.414 680 V N 3.976 123.607 119.914 -0.471 0.000 2.485 680 V HA 0.062 3.942 4.120 -0.399 0.000 0.287 680 V C -1.893 174.025 176.094 -0.293 0.000 1.022 680 V CA -0.960 61.043 62.300 -0.495 0.000 1.067 680 V CB 0.047 31.290 31.823 -0.967 0.000 0.967 680 V HN 0.130 nan 8.190 nan 0.000 0.479 681 P HA 0.156 nan 4.420 nan 0.000 0.270 681 P C -1.915 175.261 177.300 -0.207 0.000 1.223 681 P CA -1.224 61.762 63.100 -0.190 0.000 0.785 681 P CB 0.064 31.658 31.700 -0.177 0.000 0.923 682 P HA 0.034 nan 4.420 nan 0.000 0.249 682 P C -0.078 177.112 177.300 -0.184 0.000 1.241 682 P CA 0.982 63.968 63.100 -0.190 0.000 0.781 682 P CB 0.025 31.611 31.700 -0.189 0.000 1.088 683 M N -4.526 114.928 119.600 -0.243 0.000 2.550 683 M HA 0.532 4.772 4.480 -0.399 0.000 0.292 683 M C -0.315 175.862 176.300 -0.204 0.000 1.221 683 M CA -0.621 54.547 55.300 -0.220 0.000 0.873 683 M CB 2.028 34.476 32.600 -0.253 0.000 1.727 683 M HN -0.367 nan 8.290 nan 0.000 0.459 684 S N 0.715 116.351 115.700 -0.107 0.000 3.533 684 S HA -0.174 4.056 4.470 -0.399 0.000 0.347 684 S C 1.098 175.669 174.600 -0.048 0.000 1.101 684 S CA 0.859 59.037 58.200 -0.036 0.000 1.009 684 S CB -1.899 61.348 63.200 0.079 0.000 0.916 684 S HN 1.208 nan 8.310 nan 0.000 0.496 685 G N 2.249 110.995 108.800 -0.091 0.000 2.599 685 G HA2 -0.340 3.380 3.960 -0.399 0.000 0.219 685 G HA3 -0.340 3.380 3.960 -0.399 0.000 0.219 685 G C 1.486 176.290 174.900 -0.159 0.000 1.193 685 G CA 1.649 46.715 45.100 -0.057 0.000 0.778 685 G HN 1.293 nan 8.290 nan 0.000 0.589 686 S N 0.699 116.042 115.700 -0.595 0.000 2.515 686 S HA 0.022 4.253 4.470 -0.399 0.000 0.231 686 S C 2.191 176.754 174.600 -0.062 0.000 0.987 686 S CA 1.027 58.713 58.200 -0.858 0.000 0.936 686 S CB -0.403 62.056 63.200 -1.235 0.000 0.766 686 S HN 0.781 nan 8.310 nan 0.000 0.528 687 I N 0.605 121.185 120.570 0.016 0.000 3.793 687 I HA 0.235 4.165 4.170 -0.399 0.000 0.315 687 I C 0.548 176.802 176.117 0.229 0.000 1.275 687 I CA -0.129 61.258 61.300 0.145 0.000 1.214 687 I CB -0.505 37.577 38.000 0.135 0.000 1.018 687 I HN 0.243 nan 8.210 nan 0.000 0.439 688 T N -1.447 113.237 114.554 0.216 0.000 2.902 688 T HA 0.462 4.573 4.350 -0.399 0.000 0.283 688 T C -1.645 173.230 174.700 0.292 0.000 1.009 688 T CA -1.898 60.341 62.100 0.231 0.000 1.051 688 T CB 1.526 70.482 68.868 0.146 0.000 0.999 688 T HN -0.080 nan 8.240 nan 0.000 0.474 689 P HA -0.016 nan 4.420 nan 0.000 0.229 689 P C 1.779 179.286 177.300 0.346 0.000 1.160 689 P CA 0.570 63.867 63.100 0.327 0.000 0.777 689 P CB -0.356 31.477 31.700 0.221 0.000 0.814 690 V N -3.917 116.141 119.914 0.241 0.000 2.626 690 V HA -0.187 3.693 4.120 -0.399 0.000 0.252 690 V C 2.292 178.453 176.094 0.111 0.000 1.067 690 V CA 1.054 63.452 62.300 0.163 0.000 1.081 690 V CB -2.201 29.640 31.823 0.031 0.000 0.686 690 V HN -0.122 nan 8.190 nan 0.000 0.468 691 F N 1.894 121.817 119.950 -0.044 0.000 2.120 691 F HA -0.218 4.069 4.527 -0.400 0.000 0.300 691 F C 2.528 178.438 175.800 0.182 0.000 1.095 691 F CA 2.454 60.438 58.000 -0.026 0.000 1.249 691 F CB -0.271 38.590 39.000 -0.230 0.000 0.995 691 F HN 0.288 nan 8.300 nan 0.000 0.480 692 H N -1.384 117.998 119.070 0.520 0.000 2.539 692 H HA 0.083 4.400 4.556 -0.399 0.000 0.267 692 H C 0.384 175.954 175.328 0.404 0.000 0.982 692 H CA 0.290 56.609 56.048 0.452 0.000 1.146 692 H CB -0.117 29.889 29.762 0.407 0.000 1.382 692 H HN 0.243 nan 8.280 nan 0.000 0.577 693 Q N 2.031 122.103 119.800 0.453 0.000 2.340 693 Q HA 0.143 4.244 4.340 -0.399 0.000 0.259 693 Q C -0.622 175.602 176.000 0.373 0.000 0.964 693 Q CA -0.388 55.629 55.803 0.356 0.000 0.900 693 Q CB 0.749 29.672 28.738 0.308 0.000 1.228 693 Q HN 0.213 nan 8.270 nan 0.000 0.449 694 E N 3.638 124.001 120.200 0.272 0.000 2.392 694 E HA 0.195 4.305 4.350 -0.399 0.000 0.264 694 E C -0.504 176.223 176.600 0.211 0.000 1.024 694 E CA 0.414 56.936 56.400 0.204 0.000 0.903 694 E CB 0.724 30.520 29.700 0.160 0.000 0.963 694 E HN 0.603 nan 8.360 nan 0.000 0.432 695 M N 2.568 122.306 119.600 0.229 0.000 2.572 695 M HA 0.410 4.651 4.480 -0.399 0.000 0.299 695 M C -0.975 175.449 176.300 0.207 0.000 1.205 695 M CA -0.717 54.739 55.300 0.259 0.000 0.876 695 M CB 1.725 34.530 32.600 0.341 0.000 1.728 695 M HN 0.236 nan 8.290 nan 0.000 0.458 696 L N 1.642 123.009 121.223 0.239 0.000 2.329 696 L HA 0.529 4.630 4.340 -0.399 0.000 0.279 696 L C -0.437 176.561 176.870 0.213 0.000 1.014 696 L CA -0.435 54.554 54.840 0.247 0.000 0.814 696 L CB 1.670 43.926 42.059 0.330 0.000 1.257 696 L HN 0.709 nan 8.230 nan 0.000 0.424 697 N N 2.541 121.357 118.700 0.194 0.000 2.372 697 N HA 0.545 5.045 4.740 -0.399 0.000 0.285 697 N C -1.784 173.845 175.510 0.198 0.000 1.008 697 N CA -0.382 52.717 53.050 0.081 0.000 0.880 697 N CB 1.502 40.032 38.487 0.071 0.000 1.239 697 N HN 0.503 nan 8.380 nan 0.000 0.484 698 Y N 0.068 120.394 120.300 0.043 0.000 2.656 698 Y HA 0.493 4.803 4.550 -0.399 0.000 0.334 698 Y C -1.333 174.578 175.900 0.017 0.000 1.179 698 Y CA -1.334 56.788 58.100 0.036 0.000 1.050 698 Y CB 0.879 39.375 38.460 0.059 0.000 1.308 698 Y HN 0.169 nan 8.280 nan 0.000 0.456 699 R N 2.589 123.189 120.500 0.167 0.000 2.246 699 R HA 0.600 4.700 4.340 -0.399 0.000 0.332 699 R C -1.269 175.087 176.300 0.094 0.000 0.974 699 R CA -0.592 55.544 56.100 0.060 0.000 0.837 699 R CB 1.423 31.747 30.300 0.041 0.000 1.145 699 R HN 0.685 nan 8.270 nan 0.000 0.467 700 L N 0.804 122.054 121.223 0.044 0.000 2.332 700 L HA 0.576 4.677 4.340 -0.399 0.000 0.269 700 L C 0.435 177.311 176.870 0.010 0.000 1.016 700 L CA -0.792 54.079 54.840 0.052 0.000 0.809 700 L CB 2.116 44.202 42.059 0.046 0.000 1.280 700 L HN 0.418 nan 8.230 nan 0.000 0.447 701 T N 0.914 115.484 114.554 0.027 0.000 2.893 701 T HA 0.504 4.614 4.350 -0.399 0.000 0.293 701 T C -2.621 172.120 174.700 0.068 0.000 1.027 701 T CA -1.417 60.694 62.100 0.018 0.000 0.988 701 T CB 2.027 70.910 68.868 0.025 0.000 1.043 701 T HN 0.214 nan 8.240 nan 0.000 0.461 702 P HA 0.330 nan 4.420 nan 0.000 0.270 702 P C -1.216 176.002 177.300 -0.137 0.000 1.223 702 P CA -0.228 62.837 63.100 -0.058 0.000 0.785 702 P CB 0.540 32.197 31.700 -0.071 0.000 0.923 703 S N 0.069 115.635 115.700 -0.224 0.000 2.570 703 S HA 0.663 4.894 4.470 -0.399 0.000 0.270 703 S C -1.215 173.159 174.600 -0.376 0.000 1.149 703 S CA -0.825 57.233 58.200 -0.238 0.000 0.837 703 S CB 0.664 63.795 63.200 -0.115 0.000 1.124 703 S HN 0.118 nan 8.310 nan 0.000 0.465 704 F N 1.329 121.220 119.950 -0.098 0.000 2.399 704 F HA 0.635 4.922 4.527 -0.401 0.000 0.334 704 F C 0.956 176.654 175.800 -0.171 0.000 1.097 704 F CA -0.275 57.667 58.000 -0.096 0.000 1.076 704 F CB 1.241 40.184 39.000 -0.095 0.000 1.162 704 F HN 0.513 nan 8.300 nan 0.000 0.495 705 E N 1.633 121.847 120.200 0.023 0.000 2.369 705 E HA 0.268 4.379 4.350 -0.399 0.000 0.270 705 E C -1.349 175.174 176.600 -0.128 0.000 0.909 705 E CA -0.902 55.422 56.400 -0.126 0.000 0.775 705 E CB 2.114 31.789 29.700 -0.041 0.000 1.270 705 E HN 0.485 nan 8.360 nan 0.000 0.445 706 Y N 0.895 121.206 120.300 0.019 0.000 2.299 706 Y HA 0.163 4.472 4.550 -0.401 0.000 0.335 706 Y C 1.048 176.935 175.900 -0.023 0.000 1.287 706 Y CA -0.095 58.000 58.100 -0.008 0.000 1.424 706 Y CB 0.848 39.291 38.460 -0.028 0.000 1.326 706 Y HN 0.327 nan 8.280 nan 0.000 0.567 707 Q N 0.107 119.985 119.800 0.131 0.000 2.482 707 Q HA 0.524 4.625 4.340 -0.399 0.000 0.286 707 Q C -3.153 172.803 176.000 -0.074 0.000 1.007 707 Q CA -2.481 53.332 55.803 0.016 0.000 0.801 707 Q CB 1.560 30.297 28.738 -0.001 0.000 1.455 707 Q HN 0.271 nan 8.270 nan 0.000 0.398 708 P HA 0.050 nan 4.420 nan 0.000 0.265 708 P C -0.908 176.155 177.300 -0.396 0.000 1.193 708 P CA 0.114 63.073 63.100 -0.234 0.000 0.765 708 P CB 0.291 31.866 31.700 -0.209 0.000 0.823 709 D N 5.177 125.221 120.400 -0.593 0.000 2.658 709 D HA -0.077 4.323 4.640 -0.399 0.000 0.230 709 D C -1.129 174.495 176.300 -1.126 0.000 1.118 709 D CA -0.460 52.868 54.000 -1.120 0.000 0.848 709 D CB 0.202 39.904 40.800 -1.830 0.000 1.160 709 D HN 0.266 nan 8.370 nan 0.000 0.497 710 P HA -0.145 nan 4.420 nan 0.000 0.219 710 P C 1.426 178.280 177.300 -0.745 0.000 1.146 710 P CA 1.110 63.684 63.100 -0.876 0.000 0.808 710 P CB -0.113 30.847 31.700 -1.234 0.000 0.779 711 W N 0.212 121.063 121.300 -0.750 0.000 2.519 711 W HA 0.067 4.485 4.660 -0.403 0.000 0.266 711 W C 1.367 177.844 176.519 -0.071 0.000 1.253 711 W CA 0.339 57.488 57.345 -0.326 0.000 1.274 711 W CB -2.141 27.256 29.460 -0.105 0.000 1.114 711 W HN -0.179 nan 8.180 nan 0.000 0.596 712 N N 0.558 119.085 118.700 -0.289 0.000 2.381 712 N HA -0.076 4.424 4.740 -0.399 0.000 0.182 712 N C 1.190 176.650 175.510 -0.084 0.000 1.025 712 N CA 1.927 54.898 53.050 -0.133 0.000 0.888 712 N CB -0.355 37.983 38.487 -0.249 0.000 0.965 712 N HN 0.308 nan 8.380 nan 0.000 0.438 713 T N -1.084 113.391 114.554 -0.133 0.000 3.286 713 T HA -0.017 4.094 4.350 -0.399 0.000 0.237 713 T C 0.384 175.051 174.700 -0.056 0.000 0.969 713 T CA -0.178 61.862 62.100 -0.100 0.000 1.298 713 T CB -0.233 68.547 68.868 -0.147 0.000 1.053 713 T HN 0.297 nan 8.240 nan 0.000 0.402 714 H N 3.171 122.140 119.070 -0.168 0.000 2.964 714 H HA 0.361 4.680 4.556 -0.395 0.000 0.328 714 H C -0.087 175.092 175.328 -0.249 0.000 1.030 714 H CA -0.377 55.563 56.048 -0.180 0.000 1.445 714 H CB 0.382 30.053 29.762 -0.151 0.000 1.449 714 H HN 0.149 nan 8.280 nan 0.000 0.581 715 V N 2.495 121.970 119.914 -0.731 0.000 2.975 715 V HA 0.441 4.321 4.120 -0.399 0.000 0.318 715 V C -0.186 175.389 176.094 -0.864 0.000 1.077 715 V CA -1.182 60.774 62.300 -0.573 0.000 1.000 715 V CB 0.920 32.639 31.823 -0.173 0.000 1.066 715 V HN 0.781 nan 8.190 nan 0.000 0.452 716 W N 0.000 121.204 121.300 -0.160 0.000 2.388 716 W HA 0.000 4.413 4.660 -0.411 0.000 0.303 716 W CA 0.000 57.333 57.345 -0.019 0.000 1.226 716 W CB 0.000 29.503 29.460 0.072 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535