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 2g6h_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.589 176.300 0.482 0.000 0.893 299 R CA 0.000 56.295 56.100 0.325 0.000 0.921 299 R CB 0.000 30.514 30.300 0.357 0.000 0.687 300 F N 3.563 123.572 119.950 0.099 0.000 2.377 300 F HA 0.446 3.637 4.527 -2.227 0.000 0.360 300 F C 0.022 175.874 175.800 0.087 0.000 1.147 300 F CA -0.682 57.388 58.000 0.116 0.000 1.170 300 F CB 0.380 39.413 39.000 0.055 0.000 1.339 300 F HN 0.033 nan 8.300 nan 0.000 0.552 301 L N 4.107 125.441 121.223 0.185 0.000 2.395 301 L HA 0.399 3.402 4.340 -2.228 0.000 0.269 301 L C 0.146 177.067 176.870 0.085 0.000 1.133 301 L CA -0.534 54.337 54.840 0.051 0.000 0.812 301 L CB 0.937 42.904 42.059 -0.154 0.000 1.125 301 L HN 0.430 nan 8.230 nan 0.000 0.452 302 K N 1.874 122.308 120.400 0.057 0.000 2.259 302 K HA 0.671 3.655 4.320 -2.228 0.000 0.252 302 K C -1.209 175.397 176.600 0.010 0.000 0.936 302 K CA -0.751 55.559 56.287 0.038 0.000 0.810 302 K CB 2.664 35.176 32.500 0.020 0.000 1.143 302 K HN 0.407 nan 8.250 nan 0.000 0.427 303 V N -0.848 119.044 119.914 -0.035 0.000 2.656 303 V HA 0.581 3.364 4.120 -2.228 0.000 0.307 303 V C -0.757 175.269 176.094 -0.112 0.000 1.051 303 V CA -0.958 61.319 62.300 -0.039 0.000 0.893 303 V CB 1.598 33.407 31.823 -0.022 0.000 0.999 303 V HN 0.766 nan 8.190 nan 0.000 0.426 304 K N 3.176 123.512 120.400 -0.107 0.000 2.259 304 K HA 0.456 3.440 4.320 -2.228 0.000 0.249 304 K C -0.863 175.609 176.600 -0.214 0.000 0.942 304 K CA -0.699 55.435 56.287 -0.255 0.000 0.816 304 K CB 1.873 34.080 32.500 -0.488 0.000 1.155 304 K HN 0.893 nan 8.250 nan 0.000 0.428 305 N N 3.957 122.531 118.700 -0.211 0.000 2.457 305 N HA 0.089 3.492 4.740 -2.228 0.000 0.250 305 N C -0.257 175.184 175.510 -0.114 0.000 0.982 305 N CA -0.337 52.693 53.050 -0.034 0.000 0.941 305 N CB 0.451 38.940 38.487 0.004 0.000 1.120 305 N HN 0.677 nan 8.380 nan 0.000 0.505 306 W N 2.001 123.377 121.300 0.127 0.000 2.825 306 W HA 0.078 3.402 4.660 -2.228 0.000 0.243 306 W C 2.000 178.573 176.519 0.091 0.000 1.293 306 W CA -0.028 57.388 57.345 0.119 0.000 1.403 306 W CB 0.327 29.884 29.460 0.162 0.000 1.134 306 W HN 0.651 nan 8.180 nan 0.000 0.666 307 E N -0.339 119.985 120.200 0.206 0.000 2.307 307 E HA -0.081 2.932 4.350 -2.228 0.000 0.195 307 E C 1.673 178.285 176.600 0.019 0.000 0.975 307 E CA 1.526 57.956 56.400 0.050 0.000 0.878 307 E CB 0.215 29.864 29.700 -0.085 0.000 0.845 307 E HN 0.220 nan 8.360 nan 0.000 0.488 308 T N -2.973 111.587 114.554 0.009 0.000 3.040 308 T HA 0.139 3.152 4.350 -2.228 0.000 0.266 308 T C 0.440 175.104 174.700 -0.060 0.000 1.005 308 T CA 0.212 62.299 62.100 -0.020 0.000 0.906 308 T CB 0.388 69.248 68.868 -0.015 0.000 1.082 308 T HN 0.034 nan 8.240 nan 0.000 0.531 309 D N 0.299 120.635 120.400 -0.107 0.000 3.006 309 D HA -0.139 3.165 4.640 -2.228 0.000 0.208 309 D C 0.047 176.245 176.300 -0.171 0.000 1.116 309 D CA 0.598 54.492 54.000 -0.177 0.000 0.998 309 D CB -1.600 39.127 40.800 -0.121 0.000 1.124 309 D HN 0.422 nan 8.370 nan 0.000 0.413 310 V N 1.225 121.060 119.914 -0.131 0.000 2.673 310 V HA 0.110 2.893 4.120 -2.228 0.000 0.303 310 V C 0.842 176.838 176.094 -0.164 0.000 1.046 310 V CA 0.200 62.426 62.300 -0.123 0.000 1.126 310 V CB 1.663 33.428 31.823 -0.096 0.000 0.934 310 V HN -0.057 nan 8.190 nan 0.000 0.487 311 V N 6.784 126.608 119.914 -0.151 0.000 2.487 311 V HA 0.519 3.302 4.120 -2.228 0.000 0.298 311 V C -0.207 175.793 176.094 -0.157 0.000 1.028 311 V CA -0.507 61.696 62.300 -0.161 0.000 0.860 311 V CB 1.719 33.462 31.823 -0.133 0.000 0.991 311 V HN 0.627 nan 8.190 nan 0.000 0.427 312 L N 3.354 124.443 121.223 -0.223 0.000 2.342 312 L HA 0.700 3.703 4.340 -2.228 0.000 0.271 312 L C -0.043 176.772 176.870 -0.092 0.000 1.008 312 L CA -0.471 54.208 54.840 -0.268 0.000 0.818 312 L CB 2.467 44.037 42.059 -0.814 0.000 1.296 312 L HN 0.534 nan 8.230 nan 0.000 0.427 313 T N -0.046 114.565 114.554 0.096 0.000 2.771 313 T HA 0.211 3.224 4.350 -2.228 0.000 0.281 313 T C -0.750 174.141 174.700 0.319 0.000 0.982 313 T CA -0.464 61.745 62.100 0.180 0.000 0.978 313 T CB 1.469 70.433 68.868 0.160 0.000 0.930 313 T HN 0.423 nan 8.240 nan 0.000 0.447 314 D N 2.302 122.875 120.400 0.288 0.000 2.329 314 D HA 0.223 3.526 4.640 -2.228 0.000 0.232 314 D C 0.903 177.236 176.300 0.055 0.000 1.088 314 D CA -0.297 53.830 54.000 0.212 0.000 0.835 314 D CB 1.531 42.494 40.800 0.272 0.000 1.078 314 D HN 0.652 nan 8.370 nan 0.000 0.495 315 T N 1.005 115.461 114.554 -0.164 0.000 2.978 315 T HA -0.048 2.965 4.350 -2.228 0.000 0.248 315 T C 1.951 176.393 174.700 -0.430 0.000 1.018 315 T CA -0.196 61.636 62.100 -0.446 0.000 1.026 315 T CB 0.021 68.542 68.868 -0.578 0.000 1.032 315 T HN 0.244 nan 8.240 nan 0.000 0.485 316 L N 3.259 124.312 121.223 -0.284 0.000 2.081 316 L HA -0.175 2.828 4.340 -2.228 0.000 0.212 316 L C 2.652 179.297 176.870 -0.374 0.000 1.080 316 L CA 2.166 56.857 54.840 -0.249 0.000 0.754 316 L CB -0.924 41.056 42.059 -0.132 0.000 0.893 316 L HN 0.614 nan 8.230 nan 0.000 0.433 317 H N -1.047 117.624 119.070 -0.664 0.000 2.489 317 H HA -0.163 3.057 4.556 -2.228 0.000 0.295 317 H C 1.914 176.907 175.328 -0.558 0.000 1.082 317 H CA 1.514 56.860 56.048 -1.171 0.000 1.295 317 H CB -0.796 28.182 29.762 -1.306 0.000 1.380 317 H HN 0.457 nan 8.280 nan 0.000 0.548 318 L N 0.484 121.078 121.223 -1.049 0.000 2.549 318 L HA -0.072 2.931 4.340 -2.228 0.000 0.229 318 L C 1.718 178.374 176.870 -0.358 0.000 1.158 318 L CA 0.999 55.425 54.840 -0.691 0.000 0.842 318 L CB -0.119 41.574 42.059 -0.610 0.000 0.952 318 L HN 0.226 nan 8.230 nan 0.000 0.452 319 K N -0.830 119.389 120.400 -0.302 0.000 2.372 319 K HA 0.096 3.079 4.320 -2.228 0.000 0.200 319 K C 0.836 177.380 176.600 -0.094 0.000 1.022 319 K CA -0.159 56.031 56.287 -0.161 0.000 1.125 319 K CB 0.609 33.033 32.500 -0.126 0.000 0.855 319 K HN 0.029 nan 8.250 nan 0.000 0.524 320 S N 0.497 116.126 115.700 -0.118 0.000 2.560 320 S HA -0.024 3.110 4.470 -2.228 0.000 0.284 320 S C 1.034 175.631 174.600 -0.004 0.000 1.327 320 S CA 0.333 58.526 58.200 -0.012 0.000 1.055 320 S CB 0.994 64.190 63.200 -0.006 0.000 0.868 320 S HN 0.261 nan 8.310 nan 0.000 0.506 321 T N 4.029 118.599 114.554 0.026 0.000 3.028 321 T HA 0.333 3.346 4.350 -2.228 0.000 0.250 321 T C 0.564 175.279 174.700 0.025 0.000 0.979 321 T CA -0.104 62.006 62.100 0.017 0.000 1.004 321 T CB -0.273 68.605 68.868 0.017 0.000 1.120 321 T HN 0.551 nan 8.240 nan 0.000 0.482 322 L N 1.676 122.921 121.223 0.036 0.000 2.490 322 L HA 0.534 3.537 4.340 -2.228 0.000 0.245 322 L C 0.399 177.295 176.870 0.043 0.000 1.185 322 L CA -0.787 54.074 54.840 0.034 0.000 0.813 322 L CB 0.482 42.559 42.059 0.030 0.000 1.233 322 L HN 0.220 nan 8.230 nan 0.000 0.489 323 E N -0.935 119.288 120.200 0.039 0.000 2.250 323 E HA 0.176 3.189 4.350 -2.228 0.000 0.265 323 E C 0.174 176.803 176.600 0.049 0.000 1.033 323 E CA -0.031 56.395 56.400 0.042 0.000 0.888 323 E CB 1.524 31.245 29.700 0.035 0.000 1.151 323 E HN 0.707 nan 8.360 nan 0.000 0.412 324 T N -2.264 112.322 114.554 0.053 0.000 3.023 324 T HA 0.255 3.269 4.350 -2.228 0.000 0.249 324 T C 1.329 176.057 174.700 0.048 0.000 1.050 324 T CA 0.496 62.629 62.100 0.055 0.000 1.088 324 T CB 0.334 69.241 68.868 0.066 0.000 0.946 324 T HN 0.756 nan 8.240 nan 0.000 0.480 325 G N 0.304 109.130 108.800 0.044 0.000 2.238 325 G HA2 -0.201 2.422 3.960 -2.228 0.000 0.217 325 G HA3 -0.201 2.422 3.960 -2.228 0.000 0.217 325 G C 0.287 175.212 174.900 0.041 0.000 0.996 325 G CA -0.219 44.906 45.100 0.042 0.000 0.632 325 G HN 0.737 nan 8.290 nan 0.000 0.503 326 C N 1.028 120.352 119.300 0.041 0.000 2.345 326 C HA 0.978 4.102 4.460 -2.228 0.000 0.369 326 C C 0.919 175.927 174.990 0.030 0.000 1.273 326 C CA 0.616 59.656 59.018 0.037 0.000 2.310 326 C CB 1.126 28.887 27.740 0.035 0.000 2.219 326 C HN 1.131 nan 8.230 nan 0.000 0.587 327 T N -1.936 112.633 114.554 0.024 0.000 2.792 327 T HA 0.355 3.368 4.350 -2.228 0.000 0.303 327 T C 0.040 174.721 174.700 -0.031 0.000 1.310 327 T CA -0.482 61.622 62.100 0.007 0.000 1.007 327 T CB 1.058 69.948 68.868 0.037 0.000 1.335 327 T HN 0.514 nan 8.240 nan 0.000 0.504 328 E N -0.121 120.010 120.200 -0.114 0.000 2.333 328 E HA -0.052 2.961 4.350 -2.228 0.000 0.198 328 E C 1.382 177.843 176.600 -0.232 0.000 1.007 328 E CA 1.237 57.517 56.400 -0.200 0.000 0.845 328 E CB -0.200 29.312 29.700 -0.313 0.000 0.766 328 E HN 0.585 nan 8.360 nan 0.000 0.507 329 H N -1.130 117.946 119.070 0.010 0.000 2.654 329 H HA 0.399 3.618 4.556 -2.228 0.000 0.264 329 H C 0.224 175.557 175.328 0.007 0.000 0.954 329 H CA 0.197 56.249 56.048 0.008 0.000 1.199 329 H CB 0.977 30.744 29.762 0.008 0.000 1.446 329 H HN 0.106 nan 8.280 nan 0.000 0.516 330 I N 0.311 120.947 120.570 0.109 0.000 2.722 330 I HA 0.179 3.012 4.170 -2.228 0.000 0.292 330 I C -1.191 174.953 176.117 0.044 0.000 1.267 330 I CA -0.747 60.595 61.300 0.071 0.000 1.036 330 I CB 2.238 40.280 38.000 0.070 0.000 1.281 330 I HN 0.006 nan 8.210 nan 0.000 0.423 331 C N 7.671 126.991 119.300 0.033 0.000 2.303 331 C HA 0.564 3.687 4.460 -2.228 0.000 0.326 331 C C 0.670 175.680 174.990 0.033 0.000 1.285 331 C CA -0.468 58.566 59.018 0.027 0.000 1.675 331 C CB 0.463 28.210 27.740 0.013 0.000 2.289 331 C HN 0.843 nan 8.230 nan 0.000 0.512 332 M N 4.874 124.498 119.600 0.040 0.000 2.673 332 M HA 0.209 3.352 4.480 -2.228 0.000 0.334 332 M C 1.807 178.143 176.300 0.060 0.000 1.211 332 M CA 0.011 55.340 55.300 0.047 0.000 0.962 332 M CB 0.198 32.826 32.600 0.047 0.000 1.343 332 M HN 0.976 nan 8.290 nan 0.000 0.511 333 G N 1.309 110.145 108.800 0.060 0.000 2.532 333 G HA2 -0.233 2.391 3.960 -2.228 0.000 0.222 333 G HA3 -0.233 2.391 3.960 -2.228 0.000 0.222 333 G C 1.418 176.389 174.900 0.118 0.000 1.102 333 G CA 1.582 46.730 45.100 0.081 0.000 0.742 333 G HN 0.588 nan 8.290 nan 0.000 0.577 334 S N -0.479 115.285 115.700 0.107 0.000 2.557 334 S HA 0.378 3.511 4.470 -2.228 0.000 0.223 334 S C 0.567 175.245 174.600 0.131 0.000 0.969 334 S CA -0.645 57.636 58.200 0.135 0.000 0.927 334 S CB 0.186 63.449 63.200 0.104 0.000 0.806 334 S HN 0.011 nan 8.310 nan 0.000 0.489 335 I N 2.781 123.416 120.570 0.109 0.000 2.416 335 I HA 0.218 3.051 4.170 -2.228 0.000 0.288 335 I C 1.636 177.826 176.117 0.120 0.000 1.051 335 I CA -0.144 61.211 61.300 0.092 0.000 1.375 335 I CB 0.217 38.255 38.000 0.064 0.000 1.407 335 I HN 0.295 nan 8.210 nan 0.000 0.516 336 M N 5.877 125.552 119.600 0.126 0.000 2.108 336 M HA -0.093 3.050 4.480 -2.228 0.000 0.261 336 M C 0.379 176.706 176.300 0.046 0.000 1.066 336 M CA 1.843 57.235 55.300 0.153 0.000 1.107 336 M CB -0.097 32.580 32.600 0.128 0.000 1.356 336 M HN 0.394 nan 8.290 nan 0.000 0.406 337 L N 0.362 121.581 121.223 -0.008 0.000 2.457 337 L HA 0.386 3.389 4.340 -2.228 0.000 0.252 337 L C -2.193 174.687 176.870 0.015 0.000 1.132 337 L CA -1.685 53.134 54.840 -0.034 0.000 0.938 337 L CB -0.031 41.947 42.059 -0.135 0.000 1.246 337 L HN -0.018 nan 8.230 nan 0.000 0.476 351 K N 0.985 121.411 120.400 0.043 0.000 2.113 351 K HA -0.174 2.809 4.320 -2.228 0.000 0.208 351 K C 1.088 177.733 176.600 0.075 0.000 1.047 351 K CA 1.754 58.075 56.287 0.056 0.000 0.928 351 K CB 0.011 32.529 32.500 0.030 0.000 0.716 351 K HN 0.477 nan 8.250 nan 0.000 0.446 352 D N 0.746 121.181 120.400 0.058 0.000 2.144 352 D HA -0.127 3.176 4.640 -2.228 0.000 0.200 352 D C 1.954 178.301 176.300 0.079 0.000 0.978 352 D CA 1.129 55.170 54.000 0.068 0.000 0.833 352 D CB -0.082 40.744 40.800 0.044 0.000 0.961 352 D HN 0.296 nan 8.370 nan 0.000 0.470 353 Q N -0.352 119.485 119.800 0.062 0.000 2.123 353 Q HA -0.053 2.951 4.340 -2.228 0.000 0.199 353 Q C 2.025 178.063 176.000 0.063 0.000 0.966 353 Q CA 0.417 56.252 55.803 0.053 0.000 0.845 353 Q CB -0.006 28.755 28.738 0.039 0.000 0.907 353 Q HN 0.162 nan 8.270 nan 0.000 0.439 354 L N 0.062 121.336 121.223 0.085 0.000 2.027 354 L HA -0.120 2.883 4.340 -2.228 0.000 0.206 354 L C 2.019 178.948 176.870 0.099 0.000 1.074 354 L CA 1.606 56.508 54.840 0.103 0.000 0.745 354 L CB -0.763 41.374 42.059 0.131 0.000 0.898 354 L HN 0.139 nan 8.230 nan 0.000 0.433 355 F N 1.991 121.930 119.950 -0.017 0.000 2.095 355 F HA -0.117 3.073 4.527 -2.228 0.000 0.298 355 F C -0.535 175.252 175.800 -0.021 0.000 1.104 355 F CA 1.791 59.761 58.000 -0.051 0.000 1.232 355 F CB -1.750 37.220 39.000 -0.050 0.000 0.987 355 F HN 0.207 nan 8.300 nan 0.000 0.475 356 P HA -0.208 nan 4.420 nan 0.000 0.215 356 P C 2.169 179.359 177.300 -0.184 0.000 1.153 356 P CA 1.877 64.848 63.100 -0.215 0.000 0.853 356 P CB -0.274 31.401 31.700 -0.042 0.000 0.788 357 L N -0.318 120.857 121.223 -0.080 0.000 2.012 357 L HA -0.171 2.833 4.340 -2.228 0.000 0.210 357 L C 2.916 179.796 176.870 0.017 0.000 1.073 357 L CA 1.866 56.701 54.840 -0.007 0.000 0.748 357 L CB -1.462 40.617 42.059 0.033 0.000 0.891 357 L HN -0.047 nan 8.230 nan 0.000 0.431 358 A N 0.061 122.850 122.820 -0.052 0.000 1.908 358 A HA -0.267 2.716 4.320 -2.228 0.000 0.218 358 A C 2.414 179.950 177.584 -0.080 0.000 1.181 358 A CA 2.094 54.114 52.037 -0.028 0.000 0.627 358 A CB -0.503 18.280 19.000 -0.361 0.000 0.818 358 A HN 0.356 nan 8.150 nan 0.000 0.445 359 K N -0.171 120.005 120.400 -0.374 0.000 2.032 359 K HA -0.236 2.748 4.320 -2.228 0.000 0.209 359 K C 2.150 178.706 176.600 -0.073 0.000 1.048 359 K CA 1.769 57.853 56.287 -0.338 0.000 0.927 359 K CB -0.246 31.889 32.500 -0.609 0.000 0.712 359 K HN 0.640 nan 8.250 nan 0.000 0.441 360 E N -0.169 120.009 120.200 -0.038 0.000 2.049 360 E HA -0.253 2.760 4.350 -2.228 0.000 0.198 360 E C 1.960 178.632 176.600 0.121 0.000 1.007 360 E CA 1.546 57.975 56.400 0.047 0.000 0.809 360 E CB -0.306 29.423 29.700 0.049 0.000 0.749 360 E HN 0.369 nan 8.360 nan 0.000 0.450 361 F N 1.594 121.564 119.950 0.033 0.000 2.069 361 F HA -0.177 3.014 4.527 -2.227 0.000 0.298 361 F C 2.092 177.959 175.800 0.112 0.000 1.113 361 F CA 1.575 59.626 58.000 0.085 0.000 1.214 361 F CB -0.529 38.533 39.000 0.103 0.000 0.978 361 F HN 0.015 nan 8.300 nan 0.000 0.474 362 L N 0.035 121.188 121.223 -0.115 0.000 2.079 362 L HA -0.255 2.748 4.340 -2.228 0.000 0.210 362 L C 2.254 179.103 176.870 -0.036 0.000 1.081 362 L CA 1.567 56.348 54.840 -0.097 0.000 0.752 362 L CB -0.950 41.188 42.059 0.131 0.000 0.896 362 L HN 0.158 nan 8.230 nan 0.000 0.433 363 D N -0.089 120.340 120.400 0.048 0.000 2.097 363 D HA -0.217 3.086 4.640 -2.228 0.000 0.195 363 D C 2.273 178.607 176.300 0.057 0.000 0.989 363 D CA 1.621 55.718 54.000 0.162 0.000 0.827 363 D CB -0.231 40.771 40.800 0.336 0.000 0.966 363 D HN 0.574 nan 8.370 nan 0.000 0.456 364 Q N -0.313 119.460 119.800 -0.045 0.000 2.119 364 Q HA -0.209 2.794 4.340 -2.228 0.000 0.201 364 Q C 2.265 178.090 176.000 -0.291 0.000 0.972 364 Q CA 0.991 56.736 55.803 -0.098 0.000 0.847 364 Q CB -0.754 27.986 28.738 0.003 0.000 0.903 364 Q HN 0.322 nan 8.270 nan 0.000 0.433 365 Y N 0.989 120.872 120.300 -0.695 0.000 2.070 365 Y HA -0.291 2.923 4.550 -2.227 0.000 0.280 365 Y C 1.752 177.190 175.900 -0.771 0.000 1.148 365 Y CA 1.631 59.045 58.100 -1.144 0.000 1.125 365 Y CB -0.721 36.936 38.460 -1.338 0.000 0.975 365 Y HN 0.090 nan 8.280 nan 0.000 0.492 366 Y N -0.542 119.306 120.300 -0.752 0.000 2.274 366 Y HA -0.209 3.004 4.550 -2.228 0.000 0.290 366 Y C 3.110 178.763 175.900 -0.413 0.000 1.145 366 Y CA 1.823 59.499 58.100 -0.706 0.000 1.203 366 Y CB -0.811 37.168 38.460 -0.803 0.000 0.984 366 Y HN 0.251 nan 8.280 nan 0.000 0.533 367 S N -0.520 115.120 115.700 -0.100 0.000 2.382 367 S HA -0.204 2.929 4.470 -2.228 0.000 0.228 367 S C 2.344 176.849 174.600 -0.158 0.000 1.027 367 S CA 1.519 59.693 58.200 -0.044 0.000 0.991 367 S CB -0.649 62.463 63.200 -0.147 0.000 0.823 367 S HN 0.590 nan 8.310 nan 0.000 0.469 368 S N 1.967 117.508 115.700 -0.265 0.000 2.423 368 S HA -0.033 3.101 4.470 -2.228 0.000 0.231 368 S C 1.678 176.138 174.600 -0.233 0.000 1.014 368 S CA 1.000 59.082 58.200 -0.197 0.000 0.965 368 S CB -0.951 62.157 63.200 -0.154 0.000 0.785 368 S HN 0.823 nan 8.310 nan 0.000 0.495 369 I N -2.398 117.925 120.570 -0.413 0.000 3.855 369 I HA 0.423 3.256 4.170 -2.228 0.000 0.327 369 I C 0.125 176.126 176.117 -0.192 0.000 1.359 369 I CA -0.489 60.605 61.300 -0.344 0.000 1.142 369 I CB -0.555 37.100 38.000 -0.575 0.000 1.041 369 I HN 0.036 nan 8.210 nan 0.000 0.403 370 K N 1.633 121.958 120.400 -0.126 0.000 3.129 370 K HA -0.168 2.816 4.320 -2.228 0.000 0.273 370 K C 0.263 176.861 176.600 -0.004 0.000 1.123 370 K CA 0.689 56.949 56.287 -0.044 0.000 0.800 370 K CB -1.258 31.220 32.500 -0.036 0.000 1.238 370 K HN 0.583 nan 8.250 nan 0.000 0.492 371 R N 0.257 120.763 120.500 0.010 0.000 2.727 371 R HA 0.141 3.144 4.340 -2.228 0.000 0.410 371 R C -0.494 175.880 176.300 0.122 0.000 1.101 371 R CA -0.462 55.686 56.100 0.079 0.000 1.045 371 R CB 0.279 30.655 30.300 0.125 0.000 1.380 371 R HN 0.082 nan 8.270 nan 0.000 0.587 372 F N 1.105 121.055 119.950 -0.001 0.000 2.541 372 F HA 0.199 3.390 4.527 -2.228 0.000 0.378 372 F C 1.364 177.259 175.800 0.159 0.000 1.068 372 F CA 1.300 59.328 58.000 0.046 0.000 1.199 372 F CB 0.758 39.758 39.000 -0.001 0.000 1.091 372 F HN 0.482 nan 8.300 nan 0.000 0.555 373 G N 3.532 112.147 108.800 -0.308 0.000 2.160 373 G HA2 -0.267 2.356 3.960 -2.228 0.000 0.251 373 G HA3 -0.267 2.356 3.960 -2.228 0.000 0.251 373 G C 0.241 175.019 174.900 -0.204 0.000 1.008 373 G CA 0.375 45.230 45.100 -0.409 0.000 0.724 373 G HN 1.120 nan 8.290 nan 0.000 0.514 374 S N -1.201 114.435 115.700 -0.106 0.000 2.686 374 S HA 0.590 3.723 4.470 -2.228 0.000 0.270 374 S C 1.415 175.937 174.600 -0.129 0.000 1.194 374 S CA 0.329 58.483 58.200 -0.076 0.000 0.990 374 S CB 1.789 64.984 63.200 -0.009 0.000 1.029 374 S HN 0.339 nan 8.310 nan 0.000 0.560 375 K N 0.169 120.515 120.400 -0.090 0.000 2.057 375 K HA -0.070 2.914 4.320 -2.228 0.000 0.206 375 K C 2.323 178.859 176.600 -0.106 0.000 1.050 375 K CA 1.160 57.388 56.287 -0.098 0.000 0.935 375 K CB -0.936 31.530 32.500 -0.057 0.000 0.715 375 K HN 0.739 nan 8.250 nan 0.000 0.439 376 A N 0.914 123.698 122.820 -0.060 0.000 1.892 376 A HA -0.271 2.713 4.320 -2.228 0.000 0.218 376 A C 2.038 179.478 177.584 -0.240 0.000 1.188 376 A CA 2.000 54.022 52.037 -0.024 0.000 0.631 376 A CB -1.065 18.011 19.000 0.128 0.000 0.822 376 A HN 0.641 nan 8.150 nan 0.000 0.447 377 H N -1.317 117.357 119.070 -0.660 0.000 2.270 377 H HA -0.149 3.071 4.556 -2.228 0.000 0.299 377 H C 2.176 177.129 175.328 -0.625 0.000 1.077 377 H CA 1.599 56.922 56.048 -1.209 0.000 1.294 377 H CB -0.106 29.101 29.762 -0.926 0.000 1.371 377 H HN 0.343 nan 8.280 nan 0.000 0.491 378 M N 1.011 120.348 119.600 -0.438 0.000 2.082 378 M HA -0.178 2.965 4.480 -2.228 0.000 0.258 378 M C 1.789 177.968 176.300 -0.202 0.000 1.069 378 M CA 1.256 56.336 55.300 -0.365 0.000 1.102 378 M CB -0.955 31.475 32.600 -0.283 0.000 1.336 378 M HN 0.360 nan 8.290 nan 0.000 0.404 379 D N 0.044 120.354 120.400 -0.151 0.000 2.108 379 D HA -0.199 3.104 4.640 -2.228 0.000 0.190 379 D C 2.009 178.285 176.300 -0.040 0.000 0.995 379 D CA 1.767 55.722 54.000 -0.075 0.000 0.834 379 D CB -0.446 40.328 40.800 -0.043 0.000 0.967 379 D HN 0.245 nan 8.370 nan 0.000 0.446 380 R N 0.403 120.888 120.500 -0.025 0.000 2.103 380 R HA -0.158 2.845 4.340 -2.228 0.000 0.242 380 R C 2.192 178.525 176.300 0.056 0.000 1.142 380 R CA 1.035 57.172 56.100 0.061 0.000 0.960 380 R CB -0.900 29.499 30.300 0.165 0.000 0.858 380 R HN 0.147 nan 8.270 nan 0.000 0.439 381 L N 0.823 122.048 121.223 0.003 0.000 2.012 381 L HA -0.131 2.873 4.340 -2.228 0.000 0.210 381 L C 2.245 179.166 176.870 0.084 0.000 1.073 381 L CA 2.323 57.193 54.840 0.050 0.000 0.748 381 L CB -0.861 41.171 42.059 -0.046 0.000 0.891 381 L HN 0.363 nan 8.230 nan 0.000 0.431 382 E N -0.244 119.959 120.200 0.004 0.000 2.077 382 E HA -0.271 2.743 4.350 -2.228 0.000 0.193 382 E C 2.145 178.736 176.600 -0.014 0.000 0.989 382 E CA 1.710 58.096 56.400 -0.023 0.000 0.800 382 E CB -0.238 29.432 29.700 -0.050 0.000 0.746 382 E HN 0.601 nan 8.360 nan 0.000 0.452 383 E N -0.411 119.796 120.200 0.011 0.000 2.038 383 E HA -0.176 2.837 4.350 -2.228 0.000 0.195 383 E C 2.027 178.650 176.600 0.038 0.000 1.000 383 E CA 1.809 58.224 56.400 0.026 0.000 0.803 383 E CB -0.072 29.658 29.700 0.049 0.000 0.750 383 E HN 0.201 nan 8.360 nan 0.000 0.448 384 V N 2.337 122.285 119.914 0.057 0.000 2.343 384 V HA -0.290 2.493 4.120 -2.228 0.000 0.247 384 V C 2.554 178.652 176.094 0.007 0.000 1.051 384 V CA 1.955 64.270 62.300 0.026 0.000 1.036 384 V CB -0.954 30.828 31.823 -0.068 0.000 0.654 384 V HN 0.447 nan 8.190 nan 0.000 0.451 385 N N 0.783 119.503 118.700 0.034 0.000 2.036 385 N HA -0.239 3.164 4.740 -2.228 0.000 0.195 385 N C 1.891 177.297 175.510 -0.172 0.000 1.037 385 N CA 2.067 55.009 53.050 -0.180 0.000 0.855 385 N CB -0.139 38.128 38.487 -0.367 0.000 1.033 385 N HN 0.521 nan 8.380 nan 0.000 0.423 386 K N 0.597 120.935 120.400 -0.103 0.000 2.026 386 K HA -0.167 2.816 4.320 -2.228 0.000 0.208 386 K C 2.044 178.624 176.600 -0.033 0.000 1.048 386 K CA 1.342 57.586 56.287 -0.073 0.000 0.929 386 K CB -0.259 32.215 32.500 -0.045 0.000 0.713 386 K HN 0.368 nan 8.250 nan 0.000 0.439 387 E N 1.152 121.355 120.200 0.005 0.000 2.118 387 E HA -0.213 2.800 4.350 -2.228 0.000 0.195 387 E C 1.929 178.561 176.600 0.054 0.000 0.992 387 E CA 1.142 57.570 56.400 0.046 0.000 0.804 387 E CB -0.020 29.739 29.700 0.098 0.000 0.741 387 E HN 0.262 nan 8.360 nan 0.000 0.458 388 I N 0.802 121.394 120.570 0.038 0.000 2.133 388 I HA -0.211 2.623 4.170 -2.228 0.000 0.238 388 I C 2.678 178.802 176.117 0.011 0.000 1.074 388 I CA 0.936 62.267 61.300 0.051 0.000 1.342 388 I CB -0.384 37.643 38.000 0.045 0.000 1.053 388 I HN 0.136 nan 8.210 nan 0.000 0.404 389 E N 0.633 120.808 120.200 -0.041 0.000 2.171 389 E HA -0.231 2.782 4.350 -2.228 0.000 0.197 389 E C 2.153 178.738 176.600 -0.024 0.000 0.997 389 E CA 1.601 57.970 56.400 -0.052 0.000 0.810 389 E CB -0.065 29.578 29.700 -0.094 0.000 0.738 389 E HN 0.370 nan 8.360 nan 0.000 0.467 390 S N -0.772 114.920 115.700 -0.012 0.000 2.315 390 S HA -0.070 3.063 4.470 -2.228 0.000 0.211 390 S C 1.992 176.599 174.600 0.012 0.000 1.029 390 S CA 1.894 60.094 58.200 -0.001 0.000 0.956 390 S CB -0.426 62.776 63.200 0.004 0.000 0.918 390 S HN 0.414 nan 8.310 nan 0.000 0.470 391 T N -0.240 114.330 114.554 0.027 0.000 3.113 391 T HA 0.145 3.158 4.350 -2.228 0.000 0.256 391 T C 1.231 175.951 174.700 0.034 0.000 1.131 391 T CA 1.261 63.380 62.100 0.032 0.000 1.074 391 T CB -0.307 68.590 68.868 0.047 0.000 0.944 391 T HN 1.284 nan 8.240 nan 0.000 0.516 392 S N -1.258 114.465 115.700 0.039 0.000 2.929 392 S HA -0.209 2.925 4.470 -2.228 0.000 0.271 392 S C 0.292 174.935 174.600 0.072 0.000 1.295 392 S CA 1.395 59.620 58.200 0.042 0.000 1.277 392 S CB -2.670 60.543 63.200 0.022 0.000 1.557 392 S HN 1.196 nan 8.310 nan 0.000 0.666 393 T N -0.386 114.231 114.554 0.105 0.000 2.648 393 T HA 0.678 3.692 4.350 -2.228 0.000 0.304 393 T C -1.461 173.407 174.700 0.281 0.000 1.312 393 T CA 0.056 62.258 62.100 0.169 0.000 1.023 393 T CB 1.178 70.081 68.868 0.059 0.000 1.612 393 T HN 1.581 nan 8.240 nan 0.000 0.487 394 Y N -0.762 119.549 120.300 0.018 0.000 2.725 394 Y HA 0.810 4.025 4.550 -2.226 0.000 0.333 394 Y C -1.700 174.220 175.900 0.033 0.000 1.242 394 Y CA -1.278 56.845 58.100 0.038 0.000 1.059 394 Y CB 1.018 39.520 38.460 0.071 0.000 1.306 394 Y HN 0.477 nan 8.280 nan 0.000 0.454 395 Q N 2.097 121.901 119.800 0.005 0.000 2.353 395 Q HA 0.502 3.506 4.340 -2.228 0.000 0.268 395 Q C -1.151 174.840 176.000 -0.016 0.000 1.045 395 Q CA -0.845 54.906 55.803 -0.088 0.000 0.811 395 Q CB 3.157 31.902 28.738 0.012 0.000 1.305 395 Q HN 0.770 nan 8.270 nan 0.000 0.447 396 L N 1.805 122.988 121.223 -0.067 0.000 2.395 396 L HA 0.314 3.318 4.340 -2.228 0.000 0.269 396 L C 0.824 177.716 176.870 0.037 0.000 1.133 396 L CA -0.647 54.215 54.840 0.036 0.000 0.812 396 L CB 0.404 42.466 42.059 0.004 0.000 1.125 396 L HN 0.232 nan 8.230 nan 0.000 0.452 397 K N 1.197 121.624 120.400 0.044 0.000 2.149 397 K HA 0.047 3.031 4.320 -2.228 0.000 0.245 397 K C 0.468 177.053 176.600 -0.025 0.000 1.024 397 K CA -0.379 55.916 56.287 0.014 0.000 0.899 397 K CB 0.555 33.059 32.500 0.006 0.000 1.038 397 K HN 0.466 nan 8.250 nan 0.000 0.496 398 D N 0.640 121.026 120.400 -0.024 0.000 2.117 398 D HA -0.136 3.167 4.640 -2.228 0.000 0.197 398 D C 1.746 178.017 176.300 -0.047 0.000 0.987 398 D CA 1.992 55.969 54.000 -0.039 0.000 0.829 398 D CB -0.350 40.435 40.800 -0.025 0.000 0.961 398 D HN 0.716 nan 8.370 nan 0.000 0.460 399 T N -0.479 114.047 114.554 -0.048 0.000 2.699 399 T HA -0.194 2.819 4.350 -2.228 0.000 0.268 399 T C 1.789 176.404 174.700 -0.142 0.000 1.036 399 T CA 1.340 63.412 62.100 -0.048 0.000 1.147 399 T CB -0.446 68.415 68.868 -0.012 0.000 0.862 399 T HN 0.239 nan 8.240 nan 0.000 0.446 400 E N 0.775 120.809 120.200 -0.276 0.000 2.107 400 E HA 0.066 3.079 4.350 -2.228 0.000 0.191 400 E C 2.099 178.740 176.600 0.068 0.000 0.982 400 E CA 0.699 56.953 56.400 -0.244 0.000 0.809 400 E CB -0.269 29.349 29.700 -0.137 0.000 0.756 400 E HN 0.318 nan 8.360 nan 0.000 0.459 401 L N 1.169 122.374 121.223 -0.030 0.000 1.994 401 L HA -0.156 2.848 4.340 -2.228 0.000 0.208 401 L C 2.058 178.886 176.870 -0.070 0.000 1.071 401 L CA 1.591 56.369 54.840 -0.104 0.000 0.745 401 L CB -0.241 41.721 42.059 -0.163 0.000 0.892 401 L HN 0.104 nan 8.230 nan 0.000 0.431 402 I N -1.547 119.009 120.570 -0.024 0.000 2.208 402 I HA -0.352 2.481 4.170 -2.228 0.000 0.245 402 I C 2.419 178.612 176.117 0.127 0.000 1.097 402 I CA 1.838 63.145 61.300 0.011 0.000 1.363 402 I CB -0.487 37.521 38.000 0.013 0.000 1.051 402 I HN 0.393 nan 8.210 nan 0.000 0.413 403 Y N 1.586 121.937 120.300 0.086 0.000 2.200 403 Y HA -0.148 3.065 4.550 -2.228 0.000 0.290 403 Y C 2.371 178.430 175.900 0.264 0.000 1.137 403 Y CA 1.579 59.811 58.100 0.219 0.000 1.163 403 Y CB -0.663 37.913 38.460 0.194 0.000 0.988 403 Y HN 0.068 nan 8.280 nan 0.000 0.518 404 G N 0.085 109.052 108.800 0.278 0.000 2.421 404 G HA2 -0.280 2.343 3.960 -2.228 0.000 0.216 404 G HA3 -0.280 2.343 3.960 -2.228 0.000 0.216 404 G C 1.806 176.652 174.900 -0.090 0.000 1.171 404 G CA 1.036 46.178 45.100 0.070 0.000 0.775 404 G HN 0.605 nan 8.290 nan 0.000 0.543 405 A N 0.840 123.603 122.820 -0.096 0.000 1.877 405 A HA -0.008 2.975 4.320 -2.228 0.000 0.216 405 A C 2.311 179.919 177.584 0.041 0.000 1.186 405 A CA 1.997 53.972 52.037 -0.104 0.000 0.620 405 A CB -0.393 18.555 19.000 -0.087 0.000 0.822 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.353 119.122 120.400 0.125 0.000 2.063 406 K HA -0.193 2.791 4.320 -2.228 0.000 0.208 406 K C 1.967 178.673 176.600 0.177 0.000 1.048 406 K CA 1.842 58.295 56.287 0.275 0.000 0.928 406 K CB -0.338 32.351 32.500 0.314 0.000 0.713 406 K HN 0.634 nan 8.250 nan 0.000 0.442 407 H N -0.112 118.892 119.070 -0.111 0.000 2.462 407 H HA 0.039 3.258 4.556 -2.228 0.000 0.292 407 H C 1.855 177.052 175.328 -0.218 0.000 1.049 407 H CA 1.118 56.988 56.048 -0.296 0.000 1.334 407 H CB -0.080 29.392 29.762 -0.484 0.000 1.404 407 H HN 0.263 nan 8.280 nan 0.000 0.544 408 A N 0.212 122.942 122.820 -0.149 0.000 1.933 408 A HA -0.197 2.787 4.320 -2.228 0.000 0.218 408 A C 2.031 179.601 177.584 -0.022 0.000 1.175 408 A CA 1.430 53.252 52.037 -0.358 0.000 0.628 408 A CB -0.847 17.548 19.000 -1.009 0.000 0.814 408 A HN 0.596 nan 8.150 nan 0.000 0.444 409 W N 0.780 122.078 121.300 -0.003 0.000 2.407 409 W HA -0.043 3.283 4.660 -2.224 0.000 0.305 409 W C 2.291 178.763 176.519 -0.078 0.000 1.196 409 W CA 1.232 58.624 57.345 0.079 0.000 1.311 409 W CB -0.678 28.814 29.460 0.053 0.000 1.135 409 W HN 0.343 nan 8.180 nan 0.000 0.514 410 R N 0.333 120.737 120.500 -0.161 0.000 2.117 410 R HA -0.199 2.805 4.340 -2.228 0.000 0.243 410 R C 1.451 177.553 176.300 -0.330 0.000 1.143 410 R CA 1.878 57.637 56.100 -0.569 0.000 0.968 410 R CB -0.477 29.098 30.300 -1.208 0.000 0.863 410 R HN 0.105 nan 8.270 nan 0.000 0.444 411 N N 0.029 118.608 118.700 -0.202 0.000 2.398 411 N HA 0.026 3.430 4.740 -2.228 0.000 0.188 411 N C -0.421 175.043 175.510 -0.075 0.000 1.122 411 N CA 0.540 53.505 53.050 -0.141 0.000 0.866 411 N CB 0.619 39.036 38.487 -0.117 0.000 0.970 411 N HN 0.137 nan 8.380 nan 0.000 0.462 412 A N 1.182 124.009 122.820 0.012 0.000 2.655 412 A HA 0.162 3.145 4.320 -2.228 0.000 0.297 412 A C 1.435 179.006 177.584 -0.020 0.000 1.461 412 A CA -0.224 51.828 52.037 0.023 0.000 1.146 412 A CB -0.302 18.768 19.000 0.116 0.000 1.108 412 A HN 0.273 nan 8.150 nan 0.000 0.550 413 S N 2.529 118.180 115.700 -0.082 0.000 2.465 413 S HA -0.181 2.952 4.470 -2.228 0.000 0.241 413 S C 1.465 176.023 174.600 -0.071 0.000 1.000 413 S CA 1.252 59.405 58.200 -0.078 0.000 0.964 413 S CB -0.224 62.897 63.200 -0.132 0.000 0.763 413 S HN 0.758 nan 8.310 nan 0.000 0.512 414 R N -0.443 119.981 120.500 -0.126 0.000 2.317 414 R HA 0.266 3.269 4.340 -2.228 0.000 0.208 414 R C 0.202 176.503 176.300 0.002 0.000 0.914 414 R CA 0.020 56.054 56.100 -0.111 0.000 1.060 414 R CB -0.081 29.940 30.300 -0.465 0.000 1.015 414 R HN 0.439 nan 8.270 nan 0.000 0.498 415 C N 0.569 119.864 119.300 -0.009 0.000 2.285 415 C HA 0.225 3.348 4.460 -2.228 0.000 0.335 415 C C 1.848 176.810 174.990 -0.047 0.000 1.267 415 C CA -0.656 58.386 59.018 0.039 0.000 1.762 415 C CB 0.659 28.491 27.740 0.153 0.000 2.365 415 C HN 0.271 nan 8.230 nan 0.000 0.527 416 V N 5.967 125.811 119.914 -0.116 0.000 3.541 416 V HA 0.234 3.018 4.120 -2.228 0.000 0.267 416 V C 1.693 177.836 176.094 0.082 0.000 1.213 416 V CA 1.932 64.073 62.300 -0.264 0.000 1.149 416 V CB -0.100 31.567 31.823 -0.260 0.000 0.822 416 V HN 1.073 nan 8.190 nan 0.000 0.462 417 G N -0.572 108.293 108.800 0.107 0.000 3.523 417 G HA2 0.087 2.710 3.960 -2.228 0.000 0.270 417 G HA3 0.087 2.710 3.960 -2.228 0.000 0.270 417 G C 1.163 176.081 174.900 0.029 0.000 1.134 417 G CA -0.363 44.804 45.100 0.113 0.000 0.825 417 G HN 0.424 nan 8.290 nan 0.000 0.534 418 R N -0.176 120.269 120.500 -0.090 0.000 2.328 418 R HA 0.150 3.153 4.340 -2.228 0.000 0.207 418 R C 1.992 177.750 176.300 -0.902 0.000 1.056 418 R CA 0.094 55.844 56.100 -0.582 0.000 1.016 418 R CB -0.113 29.945 30.300 -0.402 0.000 0.872 418 R HN 0.448 nan 8.270 nan 0.000 0.471 419 I N 0.919 121.075 120.570 -0.690 0.000 2.700 419 I HA -0.248 2.585 4.170 -2.228 0.000 0.261 419 I C 1.217 177.168 176.117 -0.278 0.000 1.219 419 I CA 1.283 62.321 61.300 -0.436 0.000 1.463 419 I CB 0.171 38.122 38.000 -0.082 0.000 1.092 419 I HN 0.211 nan 8.210 nan 0.000 0.452 420 Q N 0.500 120.077 119.800 -0.371 0.000 2.360 420 Q HA -0.085 2.919 4.340 -2.228 0.000 0.202 420 Q C 1.583 177.105 176.000 -0.796 0.000 0.915 420 Q CA 0.261 55.849 55.803 -0.358 0.000 0.943 420 Q CB -0.126 28.578 28.738 -0.056 0.000 1.064 420 Q HN 0.770 nan 8.270 nan 0.000 0.511 421 W N 1.261 121.823 121.300 -1.230 0.000 2.305 421 W HA -0.248 3.075 4.660 -2.229 0.000 0.308 421 W C 1.387 177.594 176.519 -0.520 0.000 1.226 421 W CA 1.683 58.199 57.345 -1.381 0.000 1.253 421 W CB -1.371 27.438 29.460 -1.085 0.000 1.146 421 W HN 0.170 nan 8.180 nan 0.000 0.507 422 S N 0.843 115.512 115.700 -1.718 0.000 2.515 422 S HA -0.057 3.076 4.470 -2.228 0.000 0.231 422 S C 1.424 175.696 174.600 -0.547 0.000 0.987 422 S CA 0.910 58.285 58.200 -1.375 0.000 0.936 422 S CB -0.509 61.766 63.200 -1.542 0.000 0.766 422 S HN 0.385 nan 8.310 nan 0.000 0.528 423 K N 0.737 120.928 120.400 -0.348 0.000 2.437 423 K HA 0.283 3.266 4.320 -2.228 0.000 0.198 423 K C -0.154 176.465 176.600 0.031 0.000 1.024 423 K CA -0.350 55.869 56.287 -0.113 0.000 1.148 423 K CB -0.116 32.357 32.500 -0.045 0.000 0.860 423 K HN 0.312 nan 8.250 nan 0.000 0.515 424 L N 2.229 123.512 121.223 0.100 0.000 2.513 424 L HA -0.026 2.978 4.340 -2.228 0.000 0.272 424 L C -0.030 176.811 176.870 -0.047 0.000 1.187 424 L CA 0.366 55.290 54.840 0.140 0.000 0.895 424 L CB 0.399 42.618 42.059 0.267 0.000 1.147 424 L HN 0.025 nan 8.230 nan 0.000 0.483 425 Q N 3.874 123.591 119.800 -0.139 0.000 2.294 425 Q HA 0.412 3.416 4.340 -2.228 0.000 0.257 425 Q C -1.365 174.274 176.000 -0.602 0.000 0.955 425 Q CA -0.203 55.365 55.803 -0.391 0.000 0.936 425 Q CB 1.057 29.498 28.738 -0.494 0.000 1.188 425 Q HN 0.534 nan 8.270 nan 0.000 0.420 426 V N 6.000 125.584 119.914 -0.550 0.000 2.370 426 V HA 0.406 3.189 4.120 -2.228 0.000 0.279 426 V C -0.706 175.051 176.094 -0.562 0.000 1.029 426 V CA -0.551 61.469 62.300 -0.466 0.000 0.870 426 V CB 0.406 32.079 31.823 -0.251 0.000 0.984 426 V HN 0.634 nan 8.190 nan 0.000 0.451 427 F N 2.648 122.455 119.950 -0.238 0.000 2.361 427 F HA 0.369 3.564 4.527 -2.220 0.000 0.364 427 F C 0.484 176.115 175.800 -0.283 0.000 1.120 427 F CA -1.218 56.644 58.000 -0.230 0.000 1.102 427 F CB 1.046 39.917 39.000 -0.214 0.000 1.183 427 F HN 0.433 nan 8.300 nan 0.000 0.476 428 D N 3.326 123.693 120.400 -0.055 0.000 2.374 428 D HA 0.340 3.643 4.640 -2.228 0.000 0.240 428 D C 0.202 176.336 176.300 -0.277 0.000 1.229 428 D CA 0.133 54.026 54.000 -0.178 0.000 0.895 428 D CB 0.982 41.718 40.800 -0.107 0.000 1.046 428 D HN 0.598 nan 8.370 nan 0.000 0.498 429 A N 4.628 127.096 122.820 -0.586 0.000 2.708 429 A HA 0.164 3.147 4.320 -2.228 0.000 0.293 429 A C 1.649 178.927 177.584 -0.509 0.000 1.303 429 A CA -0.399 51.036 52.037 -1.004 0.000 0.949 429 A CB -0.018 17.864 19.000 -1.863 0.000 1.121 429 A HN 0.531 nan 8.150 nan 0.000 0.542 430 R N 0.496 120.826 120.500 -0.282 0.000 2.235 430 R HA -0.087 2.916 4.340 -2.228 0.000 0.213 430 R C 0.766 177.015 176.300 -0.084 0.000 1.059 430 R CA 1.249 57.254 56.100 -0.159 0.000 0.997 430 R CB 0.043 30.297 30.300 -0.077 0.000 0.884 430 R HN 0.678 nan 8.270 nan 0.000 0.462 431 D N -0.605 119.778 120.400 -0.029 0.000 2.340 431 D HA -0.060 3.243 4.640 -2.228 0.000 0.220 431 D C 0.402 176.778 176.300 0.127 0.000 1.039 431 D CA -0.204 53.833 54.000 0.062 0.000 0.866 431 D CB -0.525 40.333 40.800 0.096 0.000 0.913 431 D HN -0.012 nan 8.370 nan 0.000 0.523 432 C N 1.034 120.400 119.300 0.110 0.000 2.676 432 C HA 0.447 3.571 4.460 -2.228 0.000 0.416 432 C C 1.806 176.963 174.990 0.278 0.000 1.299 432 C CA 0.830 59.996 59.018 0.246 0.000 2.048 432 C CB 0.176 28.089 27.740 0.288 0.000 2.713 432 C HN 0.586 nan 8.230 nan 0.000 0.624 433 T N -0.315 114.446 114.554 0.345 0.000 3.046 433 T HA 0.259 3.272 4.350 -2.228 0.000 0.270 433 T C 0.207 175.069 174.700 0.270 0.000 0.920 433 T CA 0.585 62.902 62.100 0.361 0.000 0.874 433 T CB -0.186 68.817 68.868 0.225 0.000 1.214 433 T HN 0.894 nan 8.240 nan 0.000 0.536 434 T N -1.607 113.096 114.554 0.247 0.000 2.865 434 T HA 0.819 3.833 4.350 -2.228 0.000 0.294 434 T C 1.384 176.171 174.700 0.146 0.000 1.119 434 T CA -0.225 61.972 62.100 0.161 0.000 1.007 434 T CB 1.439 70.411 68.868 0.173 0.000 1.225 434 T HN 0.093 nan 8.240 nan 0.000 0.515 435 A N -0.065 122.824 122.820 0.114 0.000 1.930 435 A HA -0.014 2.969 4.320 -2.228 0.000 0.217 435 A C 1.975 179.536 177.584 -0.039 0.000 1.175 435 A CA 1.687 53.761 52.037 0.062 0.000 0.627 435 A CB -1.398 17.696 19.000 0.156 0.000 0.815 435 A HN 0.993 nan 8.150 nan 0.000 0.443 436 H N -0.661 118.472 119.070 0.105 0.000 2.353 436 H HA -0.008 5.302 4.556 1.257 0.000 0.300 436 H C 2.390 177.732 175.328 0.023 0.000 1.090 436 H CA 1.632 57.702 56.048 0.037 0.000 1.327 436 H CB -0.332 29.540 29.762 0.184 0.000 1.383 436 H HN 0.475 nan 8.280 nan 0.000 0.508 437 G N 0.065 108.993 108.800 0.212 0.000 2.440 437 G HA2 -0.287 2.336 3.960 -2.228 0.000 0.218 437 G HA3 -0.287 2.336 3.960 -2.228 0.000 0.218 437 G C 1.621 176.677 174.900 0.259 0.000 1.154 437 G CA 1.126 46.355 45.100 0.216 0.000 0.767 437 G HN 0.298 nan 8.290 nan 0.000 0.552 438 M N -0.584 119.106 119.600 0.150 0.000 2.117 438 M HA 0.065 3.209 4.480 -2.228 0.000 0.262 438 M C 2.302 178.633 176.300 0.051 0.000 1.065 438 M CA 1.196 56.531 55.300 0.058 0.000 1.114 438 M CB -0.379 32.031 32.600 -0.317 0.000 1.361 438 M HN 0.303 nan 8.290 nan 0.000 0.408 439 F N 1.397 121.135 119.950 -0.353 0.000 2.126 439 F HA -0.294 2.977 4.527 -2.094 0.000 0.299 439 F C 2.127 177.812 175.800 -0.192 0.000 1.096 439 F CA 1.995 59.706 58.000 -0.482 0.000 1.255 439 F CB -0.281 37.997 39.000 -1.203 0.000 0.997 439 F HN 0.172 nan 8.300 nan 0.000 0.479 440 N N -0.315 118.235 118.700 -0.251 0.000 2.058 440 N HA -0.266 3.137 4.740 -2.228 0.000 0.191 440 N C 1.840 177.197 175.510 -0.256 0.000 1.037 440 N CA 2.148 55.019 53.050 -0.298 0.000 0.848 440 N CB -0.861 37.534 38.487 -0.154 0.000 1.021 440 N HN 0.493 nan 8.380 nan 0.000 0.422 441 Y N 0.423 120.672 120.300 -0.085 0.000 2.165 441 Y HA -0.084 3.125 4.550 -2.236 0.000 0.286 441 Y C 2.224 178.070 175.900 -0.091 0.000 1.155 441 Y CA 1.211 59.274 58.100 -0.061 0.000 1.164 441 Y CB -0.092 38.437 38.460 0.114 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.688 118.943 120.570 0.102 0.000 2.315 442 I HA -0.335 2.498 4.170 -2.228 0.000 0.248 442 I C 2.275 178.311 176.117 -0.135 0.000 1.117 442 I CA 0.749 62.048 61.300 -0.000 0.000 1.404 442 I CB -0.451 37.540 38.000 -0.016 0.000 1.071 442 I HN 0.324 nan 8.210 nan 0.000 0.419 443 C N 0.872 119.974 119.300 -0.330 0.000 2.429 443 C HA -0.143 2.980 4.460 -2.228 0.000 0.277 443 C C 2.613 177.498 174.990 -0.175 0.000 1.262 443 C CA 0.926 59.747 59.018 -0.329 0.000 1.733 443 C CB -1.392 26.031 27.740 -0.529 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.084 118.498 118.700 -0.196 0.000 2.120 444 N HA -0.144 3.259 4.740 -2.228 0.000 0.188 444 N C 1.430 176.855 175.510 -0.141 0.000 1.024 444 N CA 1.491 54.423 53.050 -0.196 0.000 0.852 444 N CB -0.851 37.446 38.487 -0.317 0.000 1.003 444 N HN 0.763 nan 8.380 nan 0.000 0.424 445 H N 0.245 119.175 119.070 -0.233 0.000 2.293 445 H HA -0.027 3.192 4.556 -2.227 0.000 0.300 445 H C 1.789 177.161 175.328 0.074 0.000 1.082 445 H CA 1.628 57.627 56.048 -0.082 0.000 1.308 445 H CB 0.082 29.839 29.762 -0.008 0.000 1.375 445 H HN -0.084 nan 8.280 nan 0.000 0.495 446 V N 0.999 121.060 119.914 0.245 0.000 2.332 446 V HA -0.264 2.520 4.120 -2.228 0.000 0.248 446 V C 2.481 178.653 176.094 0.129 0.000 1.055 446 V CA 2.279 64.674 62.300 0.159 0.000 1.038 446 V CB -0.535 31.299 31.823 0.019 0.000 0.651 446 V HN 0.431 nan 8.190 nan 0.000 0.450 447 K N -0.935 119.513 120.400 0.081 0.000 2.062 447 K HA -0.207 2.776 4.320 -2.228 0.000 0.205 447 K C 2.273 178.918 176.600 0.075 0.000 1.051 447 K CA 1.590 57.909 56.287 0.053 0.000 0.941 447 K CB -0.309 32.200 32.500 0.015 0.000 0.719 447 K HN 0.509 nan 8.250 nan 0.000 0.440 448 Y N 0.767 121.086 120.300 0.033 0.000 2.145 448 Y HA -0.184 3.028 4.550 -2.230 0.000 0.286 448 Y C 1.975 177.944 175.900 0.114 0.000 1.145 448 Y CA 1.852 59.999 58.100 0.078 0.000 1.148 448 Y CB -0.378 38.161 38.460 0.131 0.000 0.981 448 Y HN 0.148 nan 8.280 nan 0.000 0.507 449 A N -0.905 122.053 122.820 0.229 0.000 1.930 449 A HA -0.119 2.864 4.320 -2.228 0.000 0.217 449 A C 2.184 179.818 177.584 0.084 0.000 1.175 449 A CA 2.020 54.164 52.037 0.178 0.000 0.627 449 A CB -1.209 17.989 19.000 0.331 0.000 0.815 449 A HN 0.507 nan 8.150 nan 0.000 0.443 450 T N -0.064 114.539 114.554 0.082 0.000 2.777 450 T HA -0.102 2.911 4.350 -2.228 0.000 0.266 450 T C 1.094 175.794 174.700 0.000 0.000 1.040 450 T CA 1.184 63.321 62.100 0.062 0.000 1.141 450 T CB -0.419 68.486 68.868 0.061 0.000 0.868 450 T HN 0.638 nan 8.240 nan 0.000 0.444 451 N N 1.363 120.030 118.700 -0.055 0.000 2.707 451 N HA -0.243 3.160 4.740 -2.228 0.000 0.253 451 N C -0.224 175.252 175.510 -0.056 0.000 0.998 451 N CA 0.770 53.763 53.050 -0.095 0.000 0.751 451 N CB -1.486 36.901 38.487 -0.167 0.000 0.920 451 N HN 0.588 nan 8.380 nan 0.000 0.539 452 K N -2.768 117.613 120.400 -0.033 0.000 3.130 452 K HA -0.232 2.752 4.320 -2.228 0.000 0.282 452 K C 1.035 177.615 176.600 -0.033 0.000 1.145 452 K CA 0.998 57.267 56.287 -0.029 0.000 0.831 452 K CB -1.753 30.727 32.500 -0.033 0.000 1.226 452 K HN 0.927 nan 8.250 nan 0.000 0.478 453 G N 0.693 109.480 108.800 -0.022 0.000 2.278 453 G HA2 -0.309 2.314 3.960 -2.228 0.000 0.210 453 G HA3 -0.309 2.314 3.960 -2.228 0.000 0.210 453 G C -0.134 174.748 174.900 -0.029 0.000 1.000 453 G CA 0.109 45.195 45.100 -0.024 0.000 0.635 453 G HN 0.451 nan 8.290 nan 0.000 0.495 454 N N 1.561 120.231 118.700 -0.049 0.000 3.034 454 N HA 0.444 3.848 4.740 -2.228 0.000 0.265 454 N C 0.682 176.157 175.510 -0.058 0.000 1.166 454 N CA -0.524 52.479 53.050 -0.078 0.000 1.081 454 N CB -0.188 38.249 38.487 -0.082 0.000 1.378 454 N HN 0.350 nan 8.380 nan 0.000 0.520 455 L N 1.950 123.167 121.223 -0.011 0.000 2.514 455 L HA 0.087 3.090 4.340 -2.228 0.000 0.280 455 L C 0.626 177.609 176.870 0.190 0.000 1.223 455 L CA 0.485 55.395 54.840 0.117 0.000 0.864 455 L CB 0.197 42.423 42.059 0.278 0.000 1.118 455 L HN 0.379 nan 8.230 nan 0.000 0.494 456 R N 1.394 122.014 120.500 0.201 0.000 2.561 456 R HA 0.299 3.303 4.340 -2.228 0.000 0.297 456 R C -0.443 176.024 176.300 0.278 0.000 0.969 456 R CA -0.580 55.665 56.100 0.242 0.000 0.879 456 R CB 2.176 32.491 30.300 0.025 0.000 1.178 456 R HN 0.780 nan 8.270 nan 0.000 0.445 457 S N 1.571 117.432 115.700 0.269 0.000 2.562 457 S HA 0.621 3.755 4.470 -2.228 0.000 0.281 457 S C -0.033 174.596 174.600 0.049 0.000 1.333 457 S CA -0.385 57.854 58.200 0.065 0.000 1.052 457 S CB 1.424 64.594 63.200 -0.051 0.000 0.884 457 S HN 0.724 nan 8.310 nan 0.000 0.506 458 A N 2.553 125.352 122.820 -0.034 0.000 2.610 458 A HA 0.805 3.788 4.320 -2.228 0.000 0.291 458 A C -1.179 176.362 177.584 -0.072 0.000 1.086 458 A CA -0.838 51.101 52.037 -0.163 0.000 0.677 458 A CB 1.178 20.028 19.000 -0.250 0.000 1.278 458 A HN 1.348 nan 8.150 nan 0.000 0.414 459 I N 0.315 120.825 120.570 -0.099 0.000 2.692 459 I HA 0.624 3.457 4.170 -2.228 0.000 0.293 459 I C -1.260 174.902 176.117 0.075 0.000 1.200 459 I CA -0.079 61.303 61.300 0.135 0.000 1.036 459 I CB 2.374 40.422 38.000 0.079 0.000 1.258 459 I HN 0.607 nan 8.210 nan 0.000 0.421 460 T N 7.896 122.553 114.554 0.172 0.000 2.792 460 T HA 0.572 3.585 4.350 -2.228 0.000 0.280 460 T C -0.360 174.132 174.700 -0.347 0.000 0.990 460 T CA -0.233 61.832 62.100 -0.059 0.000 0.960 460 T CB 0.977 69.833 68.868 -0.020 0.000 0.939 460 T HN 0.311 nan 8.240 nan 0.000 0.439 461 I N 4.303 124.584 120.570 -0.482 0.000 2.359 461 I HA 0.372 3.206 4.170 -2.228 0.000 0.284 461 I C -0.344 175.428 176.117 -0.574 0.000 1.018 461 I CA -0.649 60.369 61.300 -0.471 0.000 1.173 461 I CB 0.489 38.192 38.000 -0.495 0.000 1.326 461 I HN 0.466 nan 8.210 nan 0.000 0.462 462 F N 6.717 126.554 119.950 -0.188 0.000 2.390 462 F HA 0.353 3.550 4.527 -2.218 0.000 0.307 462 F C -1.789 173.849 175.800 -0.270 0.000 1.227 462 F CA -2.117 55.682 58.000 -0.334 0.000 1.179 462 F CB -0.376 38.437 39.000 -0.312 0.000 1.280 462 F HN 0.235 nan 8.300 nan 0.000 0.548 463 P HA -0.002 nan 4.420 nan 0.000 0.264 463 P C -0.998 176.301 177.300 -0.003 0.000 1.183 463 P CA -0.160 62.803 63.100 -0.228 0.000 0.763 463 P CB 0.204 31.623 31.700 -0.469 0.000 0.807 464 Q N 3.098 122.871 119.800 -0.046 0.000 2.492 464 Q HA 0.137 3.140 4.340 -2.228 0.000 0.238 464 Q C 0.149 176.056 176.000 -0.155 0.000 1.045 464 Q CA -0.569 55.005 55.803 -0.383 0.000 0.934 464 Q CB 0.763 28.982 28.738 -0.864 0.000 1.276 464 Q HN 0.337 nan 8.270 nan 0.000 0.521 465 R N 0.360 120.754 120.500 -0.177 0.000 2.643 465 R HA 0.038 3.041 4.340 -2.228 0.000 0.270 465 R C 0.178 176.438 176.300 -0.067 0.000 1.061 465 R CA 0.958 57.026 56.100 -0.053 0.000 1.107 465 R CB 0.585 30.852 30.300 -0.055 0.000 0.999 465 R HN 0.976 nan 8.270 nan 0.000 0.460 466 T N -0.990 113.555 114.554 -0.016 0.000 3.478 466 T HA 0.002 3.016 4.350 -2.228 0.000 0.223 466 T C 0.951 175.624 174.700 -0.045 0.000 0.958 466 T CA 0.283 62.357 62.100 -0.044 0.000 1.324 466 T CB -0.192 68.636 68.868 -0.065 0.000 1.262 466 T HN 0.739 nan 8.240 nan 0.000 0.379 467 D N 0.907 121.276 120.400 -0.050 0.000 2.398 467 D HA 0.253 3.556 4.640 -2.228 0.000 0.210 467 D C 1.651 177.969 176.300 0.030 0.000 1.094 467 D CA 0.813 54.795 54.000 -0.029 0.000 0.839 467 D CB 0.004 40.756 40.800 -0.080 0.000 0.963 467 D HN 0.872 nan 8.370 nan 0.000 0.506 468 G N 1.416 110.248 108.800 0.054 0.000 2.199 468 G HA2 -0.329 2.294 3.960 -2.228 0.000 0.254 468 G HA3 -0.329 2.294 3.960 -2.228 0.000 0.254 468 G C 1.006 175.969 174.900 0.104 0.000 0.982 468 G CA 0.462 45.601 45.100 0.065 0.000 0.632 468 G HN 0.448 nan 8.290 nan 0.000 0.529 469 K N -0.334 120.180 120.400 0.191 0.000 2.358 469 K HA 0.252 3.236 4.320 -2.228 0.000 0.200 469 K C 0.256 176.984 176.600 0.214 0.000 1.030 469 K CA 0.081 56.494 56.287 0.210 0.000 1.097 469 K CB 0.411 33.049 32.500 0.230 0.000 0.862 469 K HN 0.465 nan 8.250 nan 0.000 0.534 470 H N 0.353 119.426 119.070 0.005 0.000 2.674 470 H HA 0.225 3.446 4.556 -2.226 0.000 0.235 470 H C -1.171 174.155 175.328 -0.004 0.000 1.330 470 H CA -0.916 55.121 56.048 -0.018 0.000 1.052 470 H CB 0.115 29.888 29.762 0.019 0.000 1.954 470 H HN -0.021 nan 8.280 nan 0.000 0.566 471 D N 0.240 120.683 120.400 0.071 0.000 2.210 471 D HA 0.166 3.469 4.640 -2.228 0.000 0.249 471 D C -0.010 176.295 176.300 0.007 0.000 1.062 471 D CA -0.186 53.878 54.000 0.106 0.000 0.891 471 D CB 0.961 41.812 40.800 0.084 0.000 1.186 471 D HN 0.062 nan 8.370 nan 0.000 0.432 472 F N 1.782 121.754 119.950 0.037 0.000 2.394 472 F HA 0.433 3.618 4.527 -2.236 0.000 0.340 472 F C 0.927 176.740 175.800 0.022 0.000 1.105 472 F CA -0.280 57.717 58.000 -0.004 0.000 1.124 472 F CB 0.890 39.886 39.000 -0.007 0.000 1.145 472 F HN -0.164 nan 8.300 nan 0.000 0.505 473 R N 1.895 122.484 120.500 0.148 0.000 2.584 473 R HA 0.448 3.452 4.340 -2.228 0.000 0.276 473 R C -1.780 174.653 176.300 0.222 0.000 1.046 473 R CA -0.868 55.336 56.100 0.174 0.000 0.906 473 R CB 1.946 32.346 30.300 0.167 0.000 1.215 473 R HN 0.374 nan 8.270 nan 0.000 0.449 474 V N 3.338 123.360 119.914 0.180 0.000 2.364 474 V HA 0.148 2.932 4.120 -2.228 0.000 0.272 474 V C 0.422 176.679 176.094 0.272 0.000 1.036 474 V CA -0.353 62.057 62.300 0.183 0.000 0.880 474 V CB 1.126 32.999 31.823 0.084 0.000 0.991 474 V HN 0.730 nan 8.190 nan 0.000 0.460 475 W N 2.497 123.832 121.300 0.058 0.000 2.436 475 W HA 0.011 3.351 4.660 -2.201 0.000 0.284 475 W C 1.138 177.559 176.519 -0.162 0.000 1.225 475 W CA -0.245 57.196 57.345 0.161 0.000 1.271 475 W CB -0.682 29.061 29.460 0.471 0.000 1.114 475 W HN 0.534 nan 8.180 nan 0.000 0.559 476 N N -0.050 118.594 118.700 -0.093 0.000 2.381 476 N HA -0.016 3.388 4.740 -2.228 0.000 0.241 476 N C 1.373 176.653 175.510 -0.383 0.000 1.279 476 N CA 1.033 53.709 53.050 -0.622 0.000 0.896 476 N CB 0.488 38.838 38.487 -0.229 0.000 1.118 476 N HN -0.090 nan 8.380 nan 0.000 0.438 477 S N -0.274 115.195 115.700 -0.384 0.000 2.458 477 S HA 0.051 3.184 4.470 -2.228 0.000 0.223 477 S C 0.293 174.791 174.600 -0.170 0.000 1.019 477 S CA 0.403 58.485 58.200 -0.196 0.000 0.937 477 S CB 0.174 63.310 63.200 -0.106 0.000 0.788 477 S HN 0.624 nan 8.310 nan 0.000 0.511 478 Q N -0.517 119.171 119.800 -0.186 0.000 2.389 478 Q HA 0.497 3.500 4.340 -2.228 0.000 0.277 478 Q C 0.161 176.031 176.000 -0.216 0.000 1.082 478 Q CA -0.511 55.179 55.803 -0.189 0.000 0.810 478 Q CB 2.113 30.785 28.738 -0.110 0.000 1.374 478 Q HN 0.128 nan 8.270 nan 0.000 0.422 479 L N 0.827 121.915 121.223 -0.226 0.000 2.042 479 L HA -0.058 2.945 4.340 -2.228 0.000 0.210 479 L C 0.562 177.289 176.870 -0.239 0.000 1.076 479 L CA 1.455 56.174 54.840 -0.201 0.000 0.749 479 L CB -0.061 41.869 42.059 -0.215 0.000 0.893 479 L HN 0.500 nan 8.230 nan 0.000 0.432 480 I N -0.341 120.008 120.570 -0.369 0.000 2.418 480 I HA 0.358 3.192 4.170 -2.228 0.000 0.287 480 I C -0.275 175.241 176.117 -1.002 0.000 1.008 480 I CA -0.319 60.609 61.300 -0.620 0.000 1.104 480 I CB 1.587 39.177 38.000 -0.682 0.000 1.264 480 I HN 0.075 nan 8.210 nan 0.000 0.438 481 R N 4.355 124.383 120.500 -0.787 0.000 2.663 481 R HA 0.441 3.445 4.340 -2.228 0.000 0.267 481 R C -1.687 174.360 176.300 -0.421 0.000 1.038 481 R CA -0.992 54.724 56.100 -0.640 0.000 0.886 481 R CB 2.517 32.688 30.300 -0.215 0.000 1.249 481 R HN 0.415 nan 8.270 nan 0.000 0.463 482 Y N 0.544 120.827 120.300 -0.027 0.000 2.299 482 Y HA 0.395 3.609 4.550 -2.227 0.000 0.326 482 Y C 0.963 176.913 175.900 0.083 0.000 1.164 482 Y CA -0.640 57.512 58.100 0.087 0.000 1.234 482 Y CB 1.334 39.928 38.460 0.223 0.000 1.219 482 Y HN 0.608 nan 8.280 nan 0.000 0.497 483 A N 1.952 124.910 122.820 0.230 0.000 2.406 483 A HA 0.574 3.558 4.320 -2.228 0.000 0.243 483 A C 0.431 177.875 177.584 -0.233 0.000 1.082 483 A CA 0.251 52.267 52.037 -0.036 0.000 0.786 483 A CB -0.125 18.866 19.000 -0.014 0.000 1.029 483 A HN 0.892 nan 8.150 nan 0.000 0.495 484 G N -0.052 108.497 108.800 -0.419 0.000 2.666 484 G HA2 0.582 3.205 3.960 -2.228 0.000 0.303 484 G HA3 0.582 3.205 3.960 -2.228 0.000 0.303 484 G C -1.328 173.322 174.900 -0.416 0.000 1.412 484 G CA -0.295 44.607 45.100 -0.331 0.000 0.979 484 G HN 0.541 nan 8.290 nan 0.000 0.507 485 Y N 0.700 121.021 120.300 0.034 0.000 2.409 485 Y HA 0.484 3.696 4.550 -2.230 0.000 0.343 485 Y C 0.486 176.384 175.900 -0.003 0.000 0.973 485 Y CA -1.125 56.987 58.100 0.022 0.000 1.064 485 Y CB 2.344 40.812 38.460 0.015 0.000 1.207 485 Y HN 0.248 nan 8.280 nan 0.000 0.452 486 K N 3.828 124.316 120.400 0.146 0.000 2.273 486 K HA 0.220 3.203 4.320 -2.228 0.000 0.287 486 K C -0.433 176.204 176.600 0.063 0.000 1.089 486 K CA -0.289 56.044 56.287 0.077 0.000 0.909 486 K CB 0.603 33.133 32.500 0.050 0.000 1.123 486 K HN 0.714 nan 8.250 nan 0.000 0.473 487 Q N 2.459 122.285 119.800 0.043 0.000 2.318 487 Q HA 0.098 3.101 4.340 -2.228 0.000 0.222 487 Q C -1.632 174.372 176.000 0.007 0.000 1.003 487 Q CA -1.950 53.863 55.803 0.017 0.000 0.936 487 Q CB 0.471 29.213 28.738 0.006 0.000 1.204 487 Q HN 0.285 nan 8.270 nan 0.000 0.524 488 P HA -0.211 nan 4.420 nan 0.000 0.215 488 P C 0.692 177.991 177.300 -0.003 0.000 1.153 488 P CA 1.271 64.368 63.100 -0.005 0.000 0.853 488 P CB 0.138 31.831 31.700 -0.013 0.000 0.788 489 D N -1.178 119.220 120.400 -0.004 0.000 2.322 489 D HA -0.162 3.141 4.640 -2.228 0.000 0.210 489 D C 1.665 177.966 176.300 0.001 0.000 0.983 489 D CA 1.881 55.879 54.000 -0.003 0.000 0.902 489 D CB -0.720 40.078 40.800 -0.004 0.000 0.905 489 D HN 0.232 nan 8.370 nan 0.000 0.483 490 G N -0.633 108.170 108.800 0.004 0.000 2.299 490 G HA2 -0.318 2.305 3.960 -2.228 0.000 0.237 490 G HA3 -0.318 2.305 3.960 -2.228 0.000 0.237 490 G C 0.591 175.497 174.900 0.010 0.000 1.027 490 G CA 0.942 46.047 45.100 0.008 0.000 0.619 490 G HN 0.793 nan 8.290 nan 0.000 0.513 491 S N -0.148 115.556 115.700 0.007 0.000 2.617 491 S HA 0.581 3.715 4.470 -2.228 0.000 0.255 491 S C 0.142 174.746 174.600 0.007 0.000 1.318 491 S CA 1.038 59.241 58.200 0.004 0.000 0.978 491 S CB 1.322 64.522 63.200 0.000 0.000 0.961 491 S HN 0.801 nan 8.310 nan 0.000 0.582 492 T N 1.291 115.842 114.554 -0.004 0.000 2.824 492 T HA 0.522 3.535 4.350 -2.228 0.000 0.282 492 T C -0.932 173.755 174.700 -0.022 0.000 0.993 492 T CA -0.530 61.568 62.100 -0.004 0.000 0.967 492 T CB 1.139 69.995 68.868 -0.021 0.000 0.960 492 T HN 0.596 nan 8.240 nan 0.000 0.441 493 L N 3.771 125.013 121.223 0.033 0.000 2.275 493 L HA 0.740 3.744 4.340 -2.228 0.000 0.288 493 L C 0.718 177.609 176.870 0.035 0.000 1.046 493 L CA 1.152 56.021 54.840 0.048 0.000 0.805 493 L CB -0.078 42.058 42.059 0.129 0.000 1.193 493 L HN 0.965 nan 8.230 nan 0.000 0.426 494 G N 4.023 112.747 108.800 -0.126 0.000 2.498 494 G HA2 -0.238 2.386 3.960 -2.228 0.000 0.245 494 G HA3 -0.238 2.386 3.960 -2.228 0.000 0.245 494 G C -0.647 173.932 174.900 -0.534 0.000 1.204 494 G CA 0.056 45.023 45.100 -0.223 0.000 0.933 494 G HN 0.849 nan 8.290 nan 0.000 0.574 495 D N 1.725 121.998 120.400 -0.212 0.000 2.347 495 D HA 0.511 3.815 4.640 -2.228 0.000 0.235 495 D C -1.041 175.236 176.300 -0.038 0.000 1.149 495 D CA -1.775 52.165 54.000 -0.100 0.000 0.850 495 D CB 1.392 42.442 40.800 0.417 0.000 1.061 495 D HN -0.019 nan 8.370 nan 0.000 0.487 496 P HA -0.099 nan 4.420 nan 0.000 0.218 496 P C 0.973 178.305 177.300 0.053 0.000 1.148 496 P CA 0.965 64.059 63.100 -0.010 0.000 0.822 496 P CB 0.273 31.964 31.700 -0.014 0.000 0.784 497 A N -0.412 122.471 122.820 0.104 0.000 2.019 497 A HA -0.153 2.830 4.320 -2.228 0.000 0.219 497 A C 1.704 179.367 177.584 0.131 0.000 1.164 497 A CA 1.510 53.627 52.037 0.133 0.000 0.644 497 A CB -0.889 18.221 19.000 0.183 0.000 0.805 497 A HN 0.179 nan 8.150 nan 0.000 0.449 498 N N -0.552 118.219 118.700 0.119 0.000 2.234 498 N HA 0.134 3.538 4.740 -2.228 0.000 0.227 498 N C 1.122 176.666 175.510 0.057 0.000 1.151 498 N CA 0.213 53.334 53.050 0.117 0.000 0.865 498 N CB 0.698 39.266 38.487 0.135 0.000 1.066 498 N HN 0.191 nan 8.380 nan 0.000 0.515 499 V N 1.455 121.384 119.914 0.026 0.000 2.282 499 V HA -0.314 2.469 4.120 -2.228 0.000 0.249 499 V C 2.691 178.779 176.094 -0.009 0.000 1.057 499 V CA 2.030 64.325 62.300 -0.010 0.000 1.032 499 V CB -0.380 31.450 31.823 0.011 0.000 0.645 499 V HN 0.397 nan 8.190 nan 0.000 0.447 500 Q N -0.808 118.998 119.800 0.010 0.000 1.993 500 Q HA -0.256 2.747 4.340 -2.228 0.000 0.202 500 Q C 2.207 178.125 176.000 -0.137 0.000 0.984 500 Q CA 2.367 58.139 55.803 -0.051 0.000 0.837 500 Q CB -0.355 28.367 28.738 -0.027 0.000 0.902 500 Q HN 0.549 nan 8.270 nan 0.000 0.423 501 F N 1.342 121.129 119.950 -0.273 0.000 2.126 501 F HA -0.201 2.985 4.527 -2.235 0.000 0.299 501 F C 2.131 177.823 175.800 -0.181 0.000 1.096 501 F CA 2.020 59.824 58.000 -0.327 0.000 1.255 501 F CB -0.634 38.261 39.000 -0.176 0.000 0.997 501 F HN 0.089 nan 8.300 nan 0.000 0.479 502 T N 0.036 114.534 114.554 -0.094 0.000 2.849 502 T HA -0.205 2.808 4.350 -2.228 0.000 0.270 502 T C 1.700 176.366 174.700 -0.058 0.000 1.066 502 T CA 1.794 63.824 62.100 -0.116 0.000 1.130 502 T CB -0.290 68.494 68.868 -0.140 0.000 0.864 502 T HN 0.467 nan 8.240 nan 0.000 0.481 503 E N 0.334 120.476 120.200 -0.097 0.000 2.122 503 E HA 0.098 3.112 4.350 -2.228 0.000 0.190 503 E C 2.142 178.673 176.600 -0.114 0.000 0.977 503 E CA 0.517 56.883 56.400 -0.057 0.000 0.820 503 E CB -0.069 29.599 29.700 -0.054 0.000 0.770 503 E HN 0.459 nan 8.360 nan 0.000 0.462 504 I N 1.005 121.433 120.570 -0.238 0.000 2.454 504 I HA -0.269 2.564 4.170 -2.228 0.000 0.254 504 I C 2.209 178.198 176.117 -0.213 0.000 1.156 504 I CA 0.491 61.663 61.300 -0.213 0.000 1.433 504 I CB -0.281 37.566 38.000 -0.255 0.000 1.082 504 I HN 0.248 nan 8.210 nan 0.000 0.432 505 C N 0.838 119.940 119.300 -0.330 0.000 2.453 505 C HA -0.104 3.020 4.460 -2.228 0.000 0.277 505 C C 2.712 177.719 174.990 0.028 0.000 1.262 505 C CA 0.475 59.350 59.018 -0.238 0.000 1.718 505 C CB -0.696 26.825 27.740 -0.364 0.000 2.031 505 C HN 0.421 nan 8.230 nan 0.000 0.480 506 I N 0.647 121.281 120.570 0.106 0.000 2.226 506 I HA -0.259 2.575 4.170 -2.228 0.000 0.245 506 I C 2.667 178.795 176.117 0.018 0.000 1.100 506 I CA 1.561 62.926 61.300 0.109 0.000 1.374 506 I CB -0.767 37.294 38.000 0.103 0.000 1.057 506 I HN 0.453 nan 8.210 nan 0.000 0.413 507 Q N 0.643 120.430 119.800 -0.021 0.000 2.561 507 Q HA -0.198 2.805 4.340 -2.228 0.000 0.217 507 Q C 1.597 177.566 176.000 -0.052 0.000 0.980 507 Q CA 0.997 56.770 55.803 -0.050 0.000 0.927 507 Q CB 0.245 28.940 28.738 -0.071 0.000 0.980 507 Q HN 0.512 nan 8.270 nan 0.000 0.525 508 Q N -2.126 117.656 119.800 -0.030 0.000 2.245 508 Q HA 0.184 3.188 4.340 -2.228 0.000 0.236 508 Q C 0.895 176.883 176.000 -0.020 0.000 0.842 508 Q CA 0.854 56.639 55.803 -0.030 0.000 0.945 508 Q CB 1.904 30.611 28.738 -0.052 0.000 1.122 508 Q HN 0.484 nan 8.270 nan 0.000 0.506 509 G N 0.134 108.941 108.800 0.011 0.000 2.296 509 G HA2 -0.197 2.426 3.960 -2.228 0.000 0.188 509 G HA3 -0.197 2.426 3.960 -2.228 0.000 0.188 509 G C -0.402 174.537 174.900 0.064 0.000 1.000 509 G CA -0.316 44.791 45.100 0.011 0.000 0.672 509 G HN 0.205 nan 8.290 nan 0.000 0.483 510 W N 3.532 124.776 121.300 -0.093 0.000 2.314 510 W HA 0.502 3.823 4.660 -2.232 0.000 0.339 510 W C 0.456 176.952 176.519 -0.039 0.000 1.293 510 W CA 0.098 57.399 57.345 -0.073 0.000 1.288 510 W CB 0.508 29.921 29.460 -0.079 0.000 1.186 510 W HN 0.063 nan 8.180 nan 0.000 0.566 511 K N 6.483 126.530 120.400 -0.587 0.000 2.229 511 K HA 0.443 3.427 4.320 -2.228 0.000 0.247 511 K C 0.106 176.096 176.600 -1.017 0.000 1.117 511 K CA -0.451 55.485 56.287 -0.584 0.000 1.036 511 K CB 0.037 32.344 32.500 -0.321 0.000 1.654 511 K HN 0.475 nan 8.250 nan 0.000 0.405 512 A N 3.275 125.405 122.820 -1.150 0.000 2.522 512 A HA 0.122 3.106 4.320 -2.228 0.000 0.256 512 A C -1.578 175.657 177.584 -0.581 0.000 1.086 512 A CA -0.891 50.445 52.037 -1.169 0.000 0.763 512 A CB -0.036 18.669 19.000 -0.491 0.000 1.024 512 A HN 0.432 nan 8.150 nan 0.000 0.502 513 P HA 0.002 nan 4.420 nan 0.000 0.242 513 P C -0.041 177.116 177.300 -0.238 0.000 1.197 513 P CA -0.071 62.903 63.100 -0.210 0.000 0.765 513 P CB 0.042 31.709 31.700 -0.056 0.000 0.936 514 R N -0.428 119.800 120.500 -0.454 0.000 3.022 514 R HA -0.128 2.875 4.340 -2.228 0.000 0.248 514 R C 0.527 176.654 176.300 -0.288 0.000 0.874 514 R CA 0.654 56.252 56.100 -0.836 0.000 0.626 514 R CB -2.000 27.872 30.300 -0.713 0.000 1.255 514 R HN 0.332 nan 8.270 nan 0.000 0.496 515 G N -0.701 108.125 108.800 0.043 0.000 2.788 515 G HA2 0.416 3.040 3.960 -2.228 0.000 0.293 515 G HA3 0.416 3.040 3.960 -2.228 0.000 0.293 515 G C 0.289 175.287 174.900 0.164 0.000 1.305 515 G CA -0.647 44.515 45.100 0.103 0.000 1.005 515 G HN 0.270 nan 8.290 nan 0.000 0.496 516 R N -1.351 119.177 120.500 0.046 0.000 2.093 516 R HA 0.131 3.134 4.340 -2.228 0.000 0.224 516 R C -0.057 175.955 176.300 -0.481 0.000 1.101 516 R CA 0.908 56.896 56.100 -0.187 0.000 0.979 516 R CB -0.103 30.053 30.300 -0.239 0.000 0.877 516 R HN 0.358 nan 8.270 nan 0.000 0.441 517 F N 1.188 121.146 119.950 0.014 0.000 2.584 517 F HA 0.274 3.463 4.527 -2.230 0.000 0.328 517 F C -1.153 174.646 175.800 -0.001 0.000 1.407 517 F CA -1.121 56.660 58.000 -0.366 0.000 1.145 517 F CB 1.043 39.566 39.000 -0.796 0.000 1.440 517 F HN -0.237 nan 8.300 nan 0.000 0.580 518 D N 1.791 122.426 120.400 0.390 0.000 2.313 518 D HA 0.212 3.516 4.640 -2.228 0.000 0.239 518 D C 0.131 176.750 176.300 0.532 0.000 1.142 518 D CA -0.093 54.189 54.000 0.470 0.000 0.847 518 D CB 2.132 43.252 40.800 0.532 0.000 1.082 518 D HN -0.001 nan 8.370 nan 0.000 0.480 519 V N 3.743 123.925 119.914 0.446 0.000 2.493 519 V HA -0.053 2.730 4.120 -2.228 0.000 0.292 519 V C 1.166 177.336 176.094 0.125 0.000 1.016 519 V CA -0.061 62.367 62.300 0.214 0.000 1.097 519 V CB -0.075 31.820 31.823 0.120 0.000 0.947 519 V HN 0.370 nan 8.190 nan 0.000 0.479 520 L N 8.021 129.212 121.223 -0.053 0.000 2.474 520 L HA 0.326 3.329 4.340 -2.228 0.000 0.259 520 L C -1.726 174.958 176.870 -0.311 0.000 1.232 520 L CA -1.208 53.453 54.840 -0.298 0.000 0.821 520 L CB 0.651 42.594 42.059 -0.194 0.000 1.108 520 L HN 0.496 nan 8.230 nan 0.000 0.495 521 P HA 0.295 nan 4.420 nan 0.000 0.290 521 P C -1.193 176.032 177.300 -0.124 0.000 1.283 521 P CA -0.645 62.245 63.100 -0.351 0.000 0.869 521 P CB 1.346 32.651 31.700 -0.659 0.000 1.100 522 L N 2.092 123.333 121.223 0.030 0.000 2.397 522 L HA 0.327 3.330 4.340 -2.228 0.000 0.271 522 L C 0.729 177.684 176.870 0.141 0.000 1.148 522 L CA -0.393 54.530 54.840 0.138 0.000 0.825 522 L CB 0.322 42.511 42.059 0.217 0.000 1.117 522 L HN 0.268 nan 8.230 nan 0.000 0.456 523 L N 5.411 126.746 121.223 0.187 0.000 2.366 523 L HA 0.461 3.464 4.340 -2.228 0.000 0.266 523 L C -0.913 175.966 176.870 0.016 0.000 1.010 523 L CA -0.366 54.510 54.840 0.059 0.000 0.879 523 L CB 0.815 42.961 42.059 0.145 0.000 1.228 523 L HN 0.534 nan 8.230 nan 0.000 0.439 524 L N 3.779 125.006 121.223 0.005 0.000 2.309 524 L HA 0.480 3.484 4.340 -2.228 0.000 0.282 524 L C -0.182 176.582 176.870 -0.177 0.000 1.036 524 L CA -0.343 54.474 54.840 -0.039 0.000 0.806 524 L CB 1.790 43.848 42.059 -0.002 0.000 1.220 524 L HN 0.541 nan 8.230 nan 0.000 0.429 525 Q N 2.695 122.393 119.800 -0.170 0.000 2.341 525 Q HA 0.690 3.694 4.340 -2.228 0.000 0.268 525 Q C -1.372 174.465 176.000 -0.271 0.000 1.013 525 Q CA -0.597 55.064 55.803 -0.237 0.000 0.798 525 Q CB 2.024 30.689 28.738 -0.121 0.000 1.253 525 Q HN 0.781 nan 8.270 nan 0.000 0.457 526 A N 4.007 126.598 122.820 -0.383 0.000 2.342 526 A HA 0.358 3.341 4.320 -2.228 0.000 0.323 526 A C 0.277 177.332 177.584 -0.881 0.000 1.125 526 A CA -0.325 51.263 52.037 -0.748 0.000 0.785 526 A CB 0.804 19.599 19.000 -0.341 0.000 1.221 526 A HN 1.148 nan 8.150 nan 0.000 0.463 527 N N 0.651 118.382 118.700 -1.614 0.000 2.690 527 N HA -0.314 3.089 4.740 -2.228 0.000 0.249 527 N C 1.065 176.324 175.510 -0.419 0.000 1.125 527 N CA 1.715 54.309 53.050 -0.761 0.000 0.794 527 N CB -0.457 37.818 38.487 -0.354 0.000 1.152 527 N HN 2.105 nan 8.380 nan 0.000 0.571 528 G N -1.456 107.111 108.800 -0.387 0.000 2.259 528 G HA2 -0.261 2.362 3.960 -2.228 0.000 0.217 528 G HA3 -0.261 2.362 3.960 -2.228 0.000 0.217 528 G C 0.134 174.927 174.900 -0.179 0.000 1.001 528 G CA 0.192 45.151 45.100 -0.236 0.000 0.627 528 G HN 0.454 nan 8.290 nan 0.000 0.501 529 N N 1.825 120.394 118.700 -0.220 0.000 2.231 529 N HA 0.227 3.630 4.740 -2.228 0.000 0.223 529 N C -0.181 175.215 175.510 -0.190 0.000 1.329 529 N CA 0.388 53.351 53.050 -0.145 0.000 0.889 529 N CB 0.160 38.562 38.487 -0.141 0.000 1.125 529 N HN 0.313 nan 8.380 nan 0.000 0.447 530 D N 0.710 121.031 120.400 -0.132 0.000 2.382 530 D HA 0.182 3.485 4.640 -2.228 0.000 0.240 530 D C -1.821 174.236 176.300 -0.405 0.000 1.146 530 D CA -0.600 53.232 54.000 -0.279 0.000 0.897 530 D CB 0.030 40.799 40.800 -0.051 0.000 1.197 530 D HN 0.305 nan 8.370 nan 0.000 0.432 531 P HA 0.207 nan 4.420 nan 0.000 0.276 531 P C -0.805 176.257 177.300 -0.395 0.000 1.244 531 P CA -0.362 62.355 63.100 -0.639 0.000 0.801 531 P CB 1.249 32.178 31.700 -1.286 0.000 1.006 532 E N 0.556 120.594 120.200 -0.270 0.000 2.277 532 E HA 0.503 3.517 4.350 -2.228 0.000 0.266 532 E C -0.557 175.816 176.600 -0.380 0.000 0.901 532 E CA -0.992 55.223 56.400 -0.309 0.000 0.782 532 E CB 1.722 31.232 29.700 -0.316 0.000 1.228 532 E HN 0.346 nan 8.360 nan 0.000 0.424 533 L N 1.826 122.707 121.223 -0.569 0.000 2.379 533 L HA 0.551 3.554 4.340 -2.228 0.000 0.269 533 L C -0.942 175.366 176.870 -0.936 0.000 1.084 533 L CA -0.458 54.087 54.840 -0.492 0.000 0.802 533 L CB 0.429 42.300 42.059 -0.313 0.000 1.175 533 L HN 0.472 nan 8.230 nan 0.000 0.448 534 F N 0.178 119.948 119.950 -0.300 0.000 2.604 534 F HA 0.255 2.603 4.527 -3.633 0.000 0.316 534 F C -0.211 175.442 175.800 -0.245 0.000 1.136 534 F CA -0.611 57.101 58.000 -0.480 0.000 0.989 534 F CB 1.698 40.111 39.000 -0.978 0.000 1.258 534 F HN 0.347 nan 8.300 nan 0.000 0.451 535 Q N 4.105 123.901 119.800 -0.008 0.000 2.294 535 Q HA 0.511 3.515 4.340 -2.228 0.000 0.257 535 Q C -0.621 175.528 176.000 0.249 0.000 0.955 535 Q CA -0.451 55.420 55.803 0.113 0.000 0.936 535 Q CB 0.920 29.732 28.738 0.123 0.000 1.188 535 Q HN 0.709 nan 8.270 nan 0.000 0.420 536 I N 6.843 127.568 120.570 0.258 0.000 2.618 536 I HA 0.068 2.902 4.170 -2.228 0.000 0.284 536 I C -1.923 174.310 176.117 0.194 0.000 1.146 536 I CA -1.858 59.605 61.300 0.272 0.000 1.425 536 I CB 0.511 38.588 38.000 0.128 0.000 1.383 536 I HN 0.496 nan 8.210 nan 0.000 0.562 537 P HA 0.013 nan 4.420 nan 0.000 0.258 537 P C -1.994 175.362 177.300 0.094 0.000 1.187 537 P CA -0.710 62.471 63.100 0.134 0.000 0.767 537 P CB 0.160 31.925 31.700 0.107 0.000 0.770 538 P HA -0.241 nan 4.420 nan 0.000 0.217 538 P C 1.351 178.688 177.300 0.061 0.000 1.151 538 P CA 1.405 64.553 63.100 0.081 0.000 0.849 538 P CB -0.208 31.544 31.700 0.085 0.000 0.787 539 E N -0.120 120.112 120.200 0.054 0.000 2.409 539 E HA -0.125 2.889 4.350 -2.228 0.000 0.198 539 E C 1.542 178.161 176.600 0.032 0.000 1.024 539 E CA 0.945 57.368 56.400 0.039 0.000 0.861 539 E CB -0.969 28.752 29.700 0.034 0.000 0.788 539 E HN 0.340 nan 8.360 nan 0.000 0.521 540 L N 0.859 122.103 121.223 0.035 0.000 2.554 540 L HA 0.149 3.152 4.340 -2.228 0.000 0.225 540 L C 0.512 177.398 176.870 0.028 0.000 1.104 540 L CA -0.090 54.764 54.840 0.024 0.000 0.866 540 L CB 0.690 42.755 42.059 0.011 0.000 1.047 540 L HN -0.118 nan 8.230 nan 0.000 0.468 541 V N 2.292 122.227 119.914 0.035 0.000 2.320 541 V HA 0.140 2.924 4.120 -2.228 0.000 0.265 541 V C 0.041 176.165 176.094 0.050 0.000 1.048 541 V CA -0.522 61.799 62.300 0.036 0.000 0.865 541 V CB 1.269 33.112 31.823 0.032 0.000 1.043 541 V HN 0.049 nan 8.190 nan 0.000 0.474 542 L N 5.953 127.209 121.223 0.054 0.000 2.360 542 L HA 0.442 3.445 4.340 -2.228 0.000 0.276 542 L C 0.129 177.031 176.870 0.053 0.000 1.121 542 L CA 0.743 55.606 54.840 0.038 0.000 0.845 542 L CB 0.361 42.436 42.059 0.026 0.000 1.143 542 L HN 0.659 nan 8.230 nan 0.000 0.452 543 E N 3.281 123.492 120.200 0.018 0.000 2.312 543 E HA 0.610 3.623 4.350 -2.228 0.000 0.267 543 E C -1.493 175.053 176.600 -0.090 0.000 0.894 543 E CA -1.001 55.414 56.400 0.025 0.000 0.773 543 E CB 2.534 32.288 29.700 0.090 0.000 1.241 543 E HN 0.388 nan 8.360 nan 0.000 0.432 544 V N 3.346 123.185 119.914 -0.126 0.000 2.407 544 V HA 0.315 3.099 4.120 -2.228 0.000 0.291 544 V C -2.317 173.749 176.094 -0.046 0.000 1.018 544 V CA -1.853 60.321 62.300 -0.211 0.000 0.842 544 V CB 1.554 33.003 31.823 -0.623 0.000 0.996 544 V HN 0.545 nan 8.190 nan 0.000 0.426 545 P HA 0.244 nan 4.420 nan 0.000 0.276 545 P C -0.754 176.590 177.300 0.072 0.000 1.243 545 P CA -0.151 62.952 63.100 0.004 0.000 0.768 545 P CB 1.019 32.719 31.700 0.000 0.000 0.856 546 I N 5.284 125.928 120.570 0.122 0.000 2.337 546 I HA 0.260 3.093 4.170 -2.228 0.000 0.291 546 I C 1.284 177.598 176.117 0.329 0.000 1.046 546 I CA -0.108 61.343 61.300 0.252 0.000 1.324 546 I CB -0.252 37.950 38.000 0.336 0.000 1.409 546 I HN 0.438 nan 8.210 nan 0.000 0.494 547 R N 5.216 125.923 120.500 0.344 0.000 2.867 547 R HA 0.514 3.518 4.340 -2.228 0.000 0.268 547 R C -1.064 175.337 176.300 0.169 0.000 1.014 547 R CA -0.719 55.604 56.100 0.372 0.000 0.946 547 R CB 2.061 32.505 30.300 0.240 0.000 1.208 547 R HN 0.520 nan 8.270 nan 0.000 0.477 548 H N 1.833 120.781 119.070 -0.204 0.000 2.479 548 H HA 0.341 3.560 4.556 -2.228 0.000 0.335 548 H C -1.809 173.111 175.328 -0.680 0.000 1.142 548 H CA -2.166 53.474 56.048 -0.680 0.000 1.234 548 H CB 2.304 31.401 29.762 -1.108 0.000 1.503 548 H HN 0.373 nan 8.280 nan 0.000 0.510 549 P HA 0.105 nan 4.420 nan 0.000 0.256 549 P C 0.094 177.169 177.300 -0.375 0.000 1.335 549 P CA 0.582 63.087 63.100 -0.993 0.000 0.808 549 P CB 0.506 31.355 31.700 -1.418 0.000 1.305 550 K N -1.543 118.747 120.400 -0.185 0.000 2.726 550 K HA 0.185 3.168 4.320 -2.228 0.000 0.189 550 K C 0.254 176.817 176.600 -0.061 0.000 1.691 550 K CA 0.054 56.208 56.287 -0.221 0.000 1.250 550 K CB 0.483 32.771 32.500 -0.353 0.000 1.705 550 K HN 0.060 nan 8.250 nan 0.000 0.606 551 F N 3.335 123.000 119.950 -0.474 0.000 2.351 551 F HA 0.198 3.388 4.527 -2.228 0.000 0.362 551 F C 0.729 176.199 175.800 -0.549 0.000 1.131 551 F CA -0.854 56.764 58.000 -0.636 0.000 1.187 551 F CB 0.663 38.940 39.000 -1.204 0.000 1.434 551 F HN -0.064 nan 8.300 nan 0.000 0.553 552 D N 2.922 123.299 120.400 -0.038 0.000 2.221 552 D HA -0.198 3.105 4.640 -2.228 0.000 0.204 552 D C 2.013 178.349 176.300 0.060 0.000 0.982 552 D CA 1.251 55.268 54.000 0.029 0.000 0.857 552 D CB -0.019 40.839 40.800 0.096 0.000 0.934 552 D HN 0.722 nan 8.370 nan 0.000 0.475 553 W N 0.212 121.626 121.300 0.190 0.000 2.595 553 W HA -0.070 3.254 4.660 -2.228 0.000 0.257 553 W C 1.668 178.300 176.519 0.188 0.000 1.267 553 W CA -0.332 57.098 57.345 0.143 0.000 1.300 553 W CB -1.265 28.246 29.460 0.085 0.000 1.120 553 W HN -0.175 nan 8.180 nan 0.000 0.618 554 F N 3.804 123.363 119.950 -0.653 0.000 2.091 554 F HA -0.285 2.905 4.527 -2.228 0.000 0.299 554 F C 2.813 178.573 175.800 -0.068 0.000 1.103 554 F CA 3.412 61.108 58.000 -0.506 0.000 1.228 554 F CB -0.462 38.225 39.000 -0.522 0.000 0.984 554 F HN -0.104 nan 8.300 nan 0.000 0.477 555 K N -0.262 120.200 120.400 0.103 0.000 2.113 555 K HA -0.244 2.739 4.320 -2.228 0.000 0.208 555 K C 1.609 178.231 176.600 0.037 0.000 1.047 555 K CA 2.036 58.370 56.287 0.079 0.000 0.928 555 K CB -0.828 31.731 32.500 0.098 0.000 0.716 555 K HN 0.240 nan 8.250 nan 0.000 0.446 556 D N 1.425 121.874 120.400 0.082 0.000 2.182 556 D HA -0.137 3.166 4.640 -2.228 0.000 0.201 556 D C 2.000 178.335 176.300 0.058 0.000 0.986 556 D CA 1.053 55.110 54.000 0.096 0.000 0.847 556 D CB -0.150 40.749 40.800 0.165 0.000 0.942 556 D HN 0.291 nan 8.370 nan 0.000 0.467 557 L N 0.186 121.409 121.223 -0.000 0.000 2.263 557 L HA -0.134 2.869 4.340 -2.228 0.000 0.216 557 L C 1.484 178.341 176.870 -0.021 0.000 1.111 557 L CA 0.944 55.751 54.840 -0.056 0.000 0.773 557 L CB -0.611 41.277 42.059 -0.285 0.000 0.906 557 L HN 0.135 nan 8.230 nan 0.000 0.439 558 G N 0.462 109.256 108.800 -0.010 0.000 2.256 558 G HA2 -0.271 2.353 3.960 -2.228 0.000 0.272 558 G HA3 -0.271 2.353 3.960 -2.228 0.000 0.272 558 G C -0.121 174.806 174.900 0.045 0.000 1.076 558 G CA -0.117 45.011 45.100 0.046 0.000 0.882 558 G HN 0.239 nan 8.290 nan 0.000 0.497 559 L N -0.459 120.710 121.223 -0.091 0.000 2.331 559 L HA 0.857 3.860 4.340 -2.228 0.000 0.275 559 L C 0.507 177.225 176.870 -0.254 0.000 1.022 559 L CA -0.782 53.932 54.840 -0.210 0.000 0.812 559 L CB 1.948 43.850 42.059 -0.263 0.000 1.257 559 L HN 0.507 nan 8.230 nan 0.000 0.435 560 K N 1.271 121.369 120.400 -0.503 0.000 2.607 560 K HA 0.487 3.470 4.320 -2.228 0.000 0.287 560 K C -2.123 174.485 176.600 0.012 0.000 0.996 560 K CA -1.035 55.117 56.287 -0.225 0.000 0.876 560 K CB 2.318 34.629 32.500 -0.314 0.000 1.496 560 K HN 0.591 nan 8.250 nan 0.000 0.415 561 W N 2.116 123.432 121.300 0.026 0.000 3.075 561 W HA 0.376 3.702 4.660 -2.222 0.000 0.334 561 W C -1.304 175.353 176.519 0.230 0.000 1.243 561 W CA -0.868 56.590 57.345 0.189 0.000 1.170 561 W CB 1.695 31.118 29.460 -0.062 0.000 1.452 561 W HN 0.707 nan 8.180 nan 0.000 0.572 562 Y N 0.185 120.455 120.300 -0.050 0.000 2.307 562 Y HA 0.569 3.786 4.550 -2.222 0.000 0.324 562 Y C 0.978 177.103 175.900 0.375 0.000 1.238 562 Y CA 0.035 58.156 58.100 0.034 0.000 1.280 562 Y CB 0.454 38.783 38.460 -0.218 0.000 1.248 562 Y HN 0.427 nan 8.280 nan 0.000 0.508 563 G N 1.581 110.618 108.800 0.395 0.000 2.683 563 G HA2 0.037 2.660 3.960 -2.228 0.000 0.213 563 G HA3 0.037 2.660 3.960 -2.228 0.000 0.213 563 G C -0.371 174.853 174.900 0.540 0.000 1.142 563 G CA -0.047 45.356 45.100 0.506 0.000 0.793 563 G HN 0.533 nan 8.290 nan 0.000 0.534 564 L N 2.559 124.062 121.223 0.466 0.000 2.277 564 L HA 0.471 3.474 4.340 -2.228 0.000 0.284 564 L C -2.327 174.694 176.870 0.251 0.000 1.028 564 L CA -2.559 52.459 54.840 0.297 0.000 0.835 564 L CB 1.703 43.876 42.059 0.190 0.000 1.215 564 L HN -0.188 nan 8.230 nan 0.000 0.425 565 P HA 0.307 nan 4.420 nan 0.000 0.287 565 P C -1.266 175.942 177.300 -0.154 0.000 1.307 565 P CA -0.325 62.637 63.100 -0.230 0.000 0.777 565 P CB 1.440 32.582 31.700 -0.930 0.000 0.883 566 A N 4.497 127.236 122.820 -0.136 0.000 2.943 566 A HA 0.325 3.308 4.320 -2.228 0.000 0.327 566 A C -0.125 177.216 177.584 -0.405 0.000 1.141 566 A CA -0.622 51.255 52.037 -0.267 0.000 0.773 566 A CB 0.369 19.231 19.000 -0.230 0.000 1.143 566 A HN 0.293 nan 8.150 nan 0.000 0.463 567 V N 2.531 122.079 119.914 -0.609 0.000 2.539 567 V HA 0.039 2.822 4.120 -2.228 0.000 0.300 567 V C 1.417 177.053 176.094 -0.764 0.000 1.019 567 V CA 1.662 63.549 62.300 -0.688 0.000 1.160 567 V CB 0.605 31.900 31.823 -0.880 0.000 0.901 567 V HN 1.034 nan 8.190 nan 0.000 0.481 568 S N 2.138 117.592 115.700 -0.410 0.000 2.603 568 S HA 0.031 3.165 4.470 -2.228 0.000 0.232 568 S C 0.931 175.442 174.600 -0.148 0.000 1.016 568 S CA 0.104 58.140 58.200 -0.275 0.000 0.976 568 S CB -0.274 62.813 63.200 -0.188 0.000 0.921 568 S HN 0.913 nan 8.310 nan 0.000 0.516 569 N N 0.544 119.158 118.700 -0.142 0.000 2.268 569 N HA 0.261 3.664 4.740 -2.228 0.000 0.204 569 N C 0.320 175.821 175.510 -0.014 0.000 1.124 569 N CA -0.370 52.634 53.050 -0.076 0.000 0.838 569 N CB 0.033 38.463 38.487 -0.095 0.000 0.994 569 N HN 0.309 nan 8.380 nan 0.000 0.489 570 M N 0.999 120.604 119.600 0.008 0.000 2.369 570 M HA 0.352 3.495 4.480 -2.228 0.000 0.291 570 M C -0.569 175.827 176.300 0.160 0.000 1.178 570 M CA -0.759 54.598 55.300 0.095 0.000 0.996 570 M CB 1.891 34.571 32.600 0.133 0.000 1.472 570 M HN 0.080 nan 8.290 nan 0.000 0.496 571 L N 2.040 123.367 121.223 0.173 0.000 2.333 571 L HA 0.532 3.536 4.340 -2.228 0.000 0.280 571 L C -1.553 175.431 176.870 0.191 0.000 1.004 571 L CA -0.975 53.965 54.840 0.167 0.000 0.820 571 L CB 1.481 43.594 42.059 0.090 0.000 1.247 571 L HN 0.544 nan 8.230 nan 0.000 0.416 572 L N 4.892 126.238 121.223 0.205 0.000 2.264 572 L HA 0.454 3.457 4.340 -2.228 0.000 0.289 572 L C -0.464 176.449 176.870 0.072 0.000 1.044 572 L CA 0.255 55.125 54.840 0.049 0.000 0.807 572 L CB 1.386 43.471 42.059 0.044 0.000 1.192 572 L HN 0.702 nan 8.230 nan 0.000 0.425 573 E N 5.878 126.035 120.200 -0.071 0.000 2.145 573 E HA 0.537 3.551 4.350 -2.228 0.000 0.270 573 E C -1.502 175.028 176.600 -0.116 0.000 0.906 573 E CA -0.505 55.861 56.400 -0.056 0.000 0.761 573 E CB 1.013 30.672 29.700 -0.069 0.000 1.116 573 E HN 0.728 nan 8.360 nan 0.000 0.408 574 I N 3.654 124.165 120.570 -0.099 0.000 2.478 574 I HA 0.319 3.152 4.170 -2.228 0.000 0.287 574 I C 0.614 176.524 176.117 -0.344 0.000 1.042 574 I CA -0.775 60.339 61.300 -0.309 0.000 1.067 574 I CB 2.068 39.867 38.000 -0.336 0.000 1.233 574 I HN 0.886 nan 8.210 nan 0.000 0.431 575 G N 4.286 112.851 108.800 -0.391 0.000 2.390 575 G HA2 -0.114 2.510 3.960 -2.228 0.000 0.299 575 G HA3 -0.114 2.510 3.960 -2.228 0.000 0.299 575 G C 1.063 176.026 174.900 0.105 0.000 1.002 575 G CA 0.880 45.955 45.100 -0.042 0.000 0.979 575 G HN 1.547 nan 8.290 nan 0.000 0.513 576 G N -1.800 107.012 108.800 0.020 0.000 2.267 576 G HA2 -0.281 2.343 3.960 -2.228 0.000 0.257 576 G HA3 -0.281 2.343 3.960 -2.228 0.000 0.257 576 G C 0.605 175.487 174.900 -0.030 0.000 0.998 576 G CA 0.582 45.702 45.100 0.033 0.000 0.620 576 G HN 1.349 nan 8.290 nan 0.000 0.529 577 L N 1.253 122.411 121.223 -0.107 0.000 2.380 577 L HA 0.458 3.461 4.340 -2.228 0.000 0.273 577 L C 0.367 177.013 176.870 -0.374 0.000 1.138 577 L CA -0.220 54.436 54.840 -0.308 0.000 0.832 577 L CB 0.796 42.555 42.059 -0.500 0.000 1.124 577 L HN 0.217 nan 8.230 nan 0.000 0.454 578 E N 3.497 123.432 120.200 -0.442 0.000 2.113 578 E HA 0.337 3.350 4.350 -2.228 0.000 0.273 578 E C -1.397 174.923 176.600 -0.467 0.000 0.924 578 E CA -0.378 55.831 56.400 -0.319 0.000 0.764 578 E CB 1.328 30.936 29.700 -0.153 0.000 1.104 578 E HN 0.283 nan 8.360 nan 0.000 0.406 579 F N 1.832 121.761 119.950 -0.035 0.000 2.308 579 F HA 0.088 3.277 4.527 -2.231 0.000 0.370 579 F C 1.529 177.361 175.800 0.054 0.000 1.100 579 F CA -0.539 57.460 58.000 -0.001 0.000 1.108 579 F CB 1.252 40.232 39.000 -0.033 0.000 1.293 579 F HN 0.417 nan 8.300 nan 0.000 0.478 580 S N 1.476 117.287 115.700 0.185 0.000 2.522 580 S HA 0.311 3.445 4.470 -2.228 0.000 0.227 580 S C 0.716 175.438 174.600 0.202 0.000 0.986 580 S CA 0.229 58.526 58.200 0.162 0.000 0.929 580 S CB 0.081 63.350 63.200 0.116 0.000 0.769 580 S HN 0.507 nan 8.310 nan 0.000 0.529 581 A N 0.985 123.976 122.820 0.285 0.000 2.466 581 A HA 0.586 3.570 4.320 -2.228 0.000 0.291 581 A C -0.116 177.695 177.584 0.379 0.000 1.234 581 A CA -0.643 51.592 52.037 0.331 0.000 0.752 581 A CB 0.171 19.399 19.000 0.380 0.000 1.153 581 A HN 0.998 nan 8.150 nan 0.000 0.458 582 C N 0.901 120.363 119.300 0.270 0.000 3.327 582 C HA 0.486 3.609 4.460 -2.228 0.000 0.192 582 C C -2.563 172.536 174.990 0.182 0.000 1.603 582 C CA -1.862 57.282 59.018 0.210 0.000 1.222 582 C CB -0.281 27.620 27.740 0.268 0.000 1.981 582 C HN 0.579 nan 8.230 nan 0.000 0.563 583 P HA 0.277 nan 4.420 nan 0.000 0.265 583 P C -0.635 176.659 177.300 -0.010 0.000 1.193 583 P CA 1.040 64.078 63.100 -0.104 0.000 0.765 583 P CB 0.469 32.095 31.700 -0.123 0.000 0.823 584 F N -0.254 119.619 119.950 -0.128 0.000 2.599 584 F HA 0.759 3.951 4.527 -2.225 0.000 0.311 584 F C -0.714 174.984 175.800 -0.171 0.000 1.076 584 F CA -1.228 56.700 58.000 -0.121 0.000 0.937 584 F CB 1.517 40.310 39.000 -0.345 0.000 1.282 584 F HN 0.404 nan 8.300 nan 0.000 0.460 585 S N 0.322 116.113 115.700 0.151 0.000 2.588 585 S HA 0.980 4.113 4.470 -2.228 0.000 0.275 585 S C -0.685 173.865 174.600 -0.083 0.000 1.130 585 S CA -0.197 58.018 58.200 0.025 0.000 0.855 585 S CB 1.579 64.854 63.200 0.125 0.000 1.116 585 S HN 1.485 nan 8.310 nan 0.000 0.472 586 G N -0.189 108.513 108.800 -0.163 0.000 3.354 586 G HA2 0.735 3.358 3.960 -2.228 0.000 0.174 586 G HA3 0.735 3.358 3.960 -2.228 0.000 0.174 586 G C -1.703 173.163 174.900 -0.058 0.000 1.140 586 G CA -0.369 44.542 45.100 -0.315 0.000 0.897 586 G HN 1.126 nan 8.290 nan 0.000 0.685 587 W N -1.429 119.863 121.300 -0.014 0.000 3.083 587 W HA 0.795 4.118 4.660 -2.229 0.000 0.333 587 W C -1.479 175.026 176.519 -0.023 0.000 1.217 587 W CA -2.193 55.158 57.345 0.010 0.000 1.170 587 W CB 0.380 29.893 29.460 0.089 0.000 1.437 587 W HN 0.476 nan 8.180 nan 0.000 0.557 588 Y N 2.574 123.052 120.300 0.296 0.000 2.379 588 Y HA 0.235 3.448 4.550 -2.228 0.000 0.337 588 Y C 0.954 176.907 175.900 0.088 0.000 1.238 588 Y CA -0.426 57.728 58.100 0.091 0.000 1.405 588 Y CB 1.070 39.475 38.460 -0.092 0.000 1.310 588 Y HN 0.440 nan 8.280 nan 0.000 0.569 589 M N 2.278 122.016 119.600 0.231 0.000 2.238 589 M HA 0.350 3.494 4.480 -2.228 0.000 0.350 589 M C 1.101 177.393 176.300 -0.014 0.000 1.138 589 M CA -0.024 55.345 55.300 0.115 0.000 1.040 589 M CB 1.306 33.953 32.600 0.078 0.000 1.639 589 M HN 0.862 nan 8.290 nan 0.000 0.451 590 G N 1.659 110.411 108.800 -0.079 0.000 2.574 590 G HA2 -0.340 2.284 3.960 -2.228 0.000 0.220 590 G HA3 -0.340 2.284 3.960 -2.228 0.000 0.220 590 G C 1.178 175.924 174.900 -0.257 0.000 1.173 590 G CA 1.900 46.873 45.100 -0.211 0.000 0.772 590 G HN 0.911 nan 8.290 nan 0.000 0.585 591 T N -0.710 113.736 114.554 -0.180 0.000 2.822 591 T HA -0.123 2.890 4.350 -2.228 0.000 0.270 591 T C 1.942 176.475 174.700 -0.277 0.000 1.064 591 T CA 1.830 63.778 62.100 -0.253 0.000 1.131 591 T CB -0.399 68.282 68.868 -0.312 0.000 0.858 591 T HN 0.563 nan 8.240 nan 0.000 0.483 592 E N 0.841 120.898 120.200 -0.238 0.000 2.085 592 E HA -0.079 2.935 4.350 -2.228 0.000 0.194 592 E C 2.109 178.440 176.600 -0.449 0.000 0.994 592 E CA 1.592 57.860 56.400 -0.220 0.000 0.801 592 E CB -0.323 29.385 29.700 0.013 0.000 0.743 592 E HN 0.622 nan 8.360 nan 0.000 0.453 593 I N 0.117 120.248 120.570 -0.732 0.000 2.270 593 I HA -0.059 2.775 4.170 -2.228 0.000 0.239 593 I C 2.617 178.148 176.117 -0.977 0.000 1.080 593 I CA 0.910 61.487 61.300 -1.204 0.000 1.383 593 I CB -0.557 36.532 38.000 -1.520 0.000 1.097 593 I HN 0.103 nan 8.210 nan 0.000 0.420 594 G N 0.661 109.087 108.800 -0.623 0.000 2.418 594 G HA2 -0.149 2.474 3.960 -2.228 0.000 0.217 594 G HA3 -0.149 2.474 3.960 -2.228 0.000 0.217 594 G C 1.614 176.435 174.900 -0.131 0.000 1.158 594 G CA 1.162 46.102 45.100 -0.267 0.000 0.771 594 G HN 0.228 nan 8.290 nan 0.000 0.545 595 V N 0.149 119.943 119.914 -0.199 0.000 2.403 595 V HA 0.064 2.847 4.120 -2.228 0.000 0.239 595 V C 2.834 178.853 176.094 -0.125 0.000 1.041 595 V CA 1.072 63.288 62.300 -0.141 0.000 1.051 595 V CB -0.313 31.398 31.823 -0.187 0.000 0.704 595 V HN 0.112 nan 8.190 nan 0.000 0.472 596 R N 0.743 121.135 120.500 -0.180 0.000 2.052 596 R HA -0.034 2.969 4.340 -2.228 0.000 0.226 596 R C 1.995 178.235 176.300 -0.101 0.000 1.145 596 R CA 1.537 57.556 56.100 -0.136 0.000 0.952 596 R CB -1.111 29.097 30.300 -0.154 0.000 0.847 596 R HN 0.486 nan 8.270 nan 0.000 0.431 597 D N 0.010 120.265 120.400 -0.243 0.000 2.117 597 D HA -0.134 3.170 4.640 -2.228 0.000 0.198 597 D C 2.071 178.383 176.300 0.021 0.000 0.982 597 D CA 1.245 55.106 54.000 -0.232 0.000 0.828 597 D CB -0.286 40.003 40.800 -0.853 0.000 0.967 597 D HN 0.363 nan 8.370 nan 0.000 0.464 598 Y N -0.245 119.940 120.300 -0.192 0.000 2.314 598 Y HA -0.035 3.178 4.550 -2.228 0.000 0.294 598 Y C 2.234 178.175 175.900 0.068 0.000 1.119 598 Y CA 0.255 58.337 58.100 -0.031 0.000 1.179 598 Y CB 0.317 38.731 38.460 -0.077 0.000 1.025 598 Y HN 0.021 nan 8.280 nan 0.000 0.541 599 C N -0.701 118.706 119.300 0.178 0.000 2.926 599 C HA 0.150 3.274 4.460 -2.228 0.000 0.272 599 C C 0.320 175.357 174.990 0.079 0.000 1.249 599 C CA -0.772 58.319 59.018 0.121 0.000 1.691 599 C CB -0.891 26.896 27.740 0.078 0.000 1.983 599 C HN 0.246 nan 8.230 nan 0.000 0.615 600 D N 1.523 121.964 120.400 0.068 0.000 2.449 600 D HA -0.041 3.263 4.640 -2.228 0.000 0.236 600 D C 1.195 177.536 176.300 0.070 0.000 1.149 600 D CA 0.364 54.392 54.000 0.046 0.000 0.878 600 D CB 0.336 41.163 40.800 0.044 0.000 1.198 600 D HN 0.268 nan 8.370 nan 0.000 0.446 601 N N 0.553 119.283 118.700 0.049 0.000 2.188 601 N HA -0.167 3.237 4.740 -2.228 0.000 0.184 601 N C 0.858 176.401 175.510 0.055 0.000 1.018 601 N CA 0.975 54.058 53.050 0.054 0.000 0.858 601 N CB 0.172 38.683 38.487 0.041 0.000 0.989 601 N HN 0.325 nan 8.380 nan 0.000 0.426 602 S N -0.427 115.305 115.700 0.053 0.000 2.660 602 S HA 0.287 3.420 4.470 -2.228 0.000 0.227 602 S C 0.881 175.523 174.600 0.069 0.000 0.948 602 S CA -0.553 57.678 58.200 0.052 0.000 0.948 602 S CB 0.418 63.647 63.200 0.048 0.000 0.779 602 S HN 0.120 nan 8.310 nan 0.000 0.487 603 R N 0.291 120.851 120.500 0.099 0.000 2.769 603 R HA 0.400 3.404 4.340 -2.228 0.000 0.117 603 R C 0.486 176.867 176.300 0.136 0.000 1.152 603 R CA -0.599 55.601 56.100 0.166 0.000 0.887 603 R CB -1.076 29.373 30.300 0.249 0.000 1.099 603 R HN 0.290 nan 8.270 nan 0.000 0.398 604 Y N 1.771 122.180 120.300 0.181 0.000 2.616 604 Y HA 0.048 3.261 4.550 -2.229 0.000 0.296 604 Y C 0.458 176.425 175.900 0.112 0.000 1.154 604 Y CA 0.585 58.785 58.100 0.167 0.000 1.325 604 Y CB -0.647 37.973 38.460 0.267 0.000 1.007 604 Y HN 0.518 nan 8.280 nan 0.000 0.542 605 N N 1.281 120.107 118.700 0.210 0.000 2.725 605 N HA -0.230 3.174 4.740 -2.228 0.000 0.280 605 N C 0.546 176.145 175.510 0.148 0.000 1.017 605 N CA 0.333 53.471 53.050 0.147 0.000 0.813 605 N CB -0.816 37.729 38.487 0.096 0.000 0.931 605 N HN 0.622 nan 8.380 nan 0.000 0.570 606 I N -1.604 119.065 120.570 0.165 0.000 3.976 606 I HA 0.111 2.944 4.170 -2.228 0.000 0.337 606 I C 1.351 177.567 176.117 0.164 0.000 1.359 606 I CA -0.478 60.905 61.300 0.138 0.000 1.098 606 I CB 0.082 38.130 38.000 0.081 0.000 1.027 606 I HN 0.236 nan 8.210 nan 0.000 0.394 607 L N 1.143 122.480 121.223 0.190 0.000 2.012 607 L HA -0.161 2.843 4.340 -2.228 0.000 0.210 607 L C 2.606 179.685 176.870 0.348 0.000 1.073 607 L CA 1.852 56.844 54.840 0.253 0.000 0.748 607 L CB -0.517 41.661 42.059 0.199 0.000 0.891 607 L HN 0.346 nan 8.230 nan 0.000 0.431 608 E N -0.009 120.385 120.200 0.324 0.000 2.033 608 E HA -0.283 2.730 4.350 -2.228 0.000 0.199 608 E C 2.054 178.710 176.600 0.094 0.000 1.011 608 E CA 1.786 58.315 56.400 0.215 0.000 0.815 608 E CB -0.165 29.605 29.700 0.117 0.000 0.755 608 E HN 0.534 nan 8.360 nan 0.000 0.451 609 E N 0.316 120.567 120.200 0.084 0.000 2.070 609 E HA -0.212 2.802 4.350 -2.228 0.000 0.197 609 E C 2.247 178.882 176.600 0.059 0.000 1.004 609 E CA 1.619 58.044 56.400 0.041 0.000 0.805 609 E CB -0.133 29.598 29.700 0.051 0.000 0.744 609 E HN 0.092 nan 8.360 nan 0.000 0.451 610 V N 1.342 121.359 119.914 0.172 0.000 2.343 610 V HA -0.270 2.514 4.120 -2.228 0.000 0.247 610 V C 2.336 178.562 176.094 0.219 0.000 1.051 610 V CA 1.776 64.259 62.300 0.306 0.000 1.036 610 V CB -0.822 31.261 31.823 0.434 0.000 0.654 610 V HN 0.336 nan 8.190 nan 0.000 0.451 611 A N -0.123 122.823 122.820 0.211 0.000 1.902 611 A HA -0.237 2.746 4.320 -2.228 0.000 0.217 611 A C 2.294 179.847 177.584 -0.051 0.000 1.181 611 A CA 2.017 54.156 52.037 0.171 0.000 0.623 611 A CB -0.445 18.737 19.000 0.304 0.000 0.818 611 A HN 0.539 nan 8.150 nan 0.000 0.443 612 K N -0.199 120.129 120.400 -0.120 0.000 1.987 612 K HA -0.180 2.803 4.320 -2.228 0.000 0.216 612 K C 2.049 178.463 176.600 -0.310 0.000 1.051 612 K CA 1.669 57.832 56.287 -0.206 0.000 0.942 612 K CB -0.226 32.168 32.500 -0.177 0.000 0.722 612 K HN 0.209 nan 8.250 nan 0.000 0.444 613 K N 0.531 120.665 120.400 -0.443 0.000 2.160 613 K HA -0.145 2.838 4.320 -2.228 0.000 0.206 613 K C 1.932 177.951 176.600 -0.967 0.000 1.047 613 K CA 1.521 57.253 56.287 -0.924 0.000 0.930 613 K CB -0.203 31.307 32.500 -1.650 0.000 0.720 613 K HN 0.327 nan 8.250 nan 0.000 0.450 614 M N 0.126 119.407 119.600 -0.531 0.000 2.595 614 M HA -0.054 3.090 4.480 -2.228 0.000 0.248 614 M C -0.274 175.878 176.300 -0.246 0.000 1.119 614 M CA 0.233 55.344 55.300 -0.315 0.000 1.079 614 M CB -0.283 32.301 32.600 -0.027 0.000 1.472 614 M HN 0.030 nan 8.290 nan 0.000 0.501 615 D N 1.920 122.168 120.400 -0.253 0.000 2.812 615 D HA -0.152 3.151 4.640 -2.228 0.000 0.237 615 D C -1.203 175.022 176.300 -0.125 0.000 1.162 615 D CA 0.467 54.351 54.000 -0.193 0.000 0.740 615 D CB -0.744 39.941 40.800 -0.191 0.000 1.000 615 D HN 0.289 nan 8.370 nan 0.000 0.416 616 L N 0.564 121.726 121.223 -0.103 0.000 2.344 616 L HA 0.406 3.410 4.340 -2.228 0.000 0.272 616 L C 0.817 177.623 176.870 -0.107 0.000 1.035 616 L CA -1.094 53.722 54.840 -0.040 0.000 0.807 616 L CB 1.116 43.223 42.059 0.080 0.000 1.237 616 L HN 0.034 nan 8.230 nan 0.000 0.442 617 D N 2.545 122.914 120.400 -0.053 0.000 2.398 617 D HA 0.066 3.370 4.640 -2.228 0.000 0.250 617 D C 0.487 176.678 176.300 -0.180 0.000 1.287 617 D CA 0.317 54.265 54.000 -0.086 0.000 0.992 617 D CB 0.584 41.377 40.800 -0.012 0.000 1.071 617 D HN 0.375 nan 8.370 nan 0.000 0.514 618 M N 2.597 121.934 119.600 -0.438 0.000 2.581 618 M HA 0.114 3.258 4.480 -2.228 0.000 0.224 618 M C 1.656 177.715 176.300 -0.402 0.000 1.171 618 M CA -0.041 54.708 55.300 -0.918 0.000 0.993 618 M CB 0.376 32.241 32.600 -1.225 0.000 1.685 618 M HN 0.167 nan 8.290 nan 0.000 0.479 619 R N 1.498 121.900 120.500 -0.164 0.000 2.075 619 R HA -0.008 2.995 4.340 -2.228 0.000 0.226 619 R C 0.128 176.454 176.300 0.043 0.000 1.114 619 R CA 0.932 56.999 56.100 -0.055 0.000 0.972 619 R CB 0.101 30.377 30.300 -0.040 0.000 0.869 619 R HN 0.350 nan 8.270 nan 0.000 0.437 620 K N -0.001 120.462 120.400 0.105 0.000 2.345 620 K HA 0.235 3.218 4.320 -2.228 0.000 0.255 620 K C 0.538 177.295 176.600 0.261 0.000 0.934 620 K CA -0.376 56.002 56.287 0.151 0.000 0.801 620 K CB 1.882 34.440 32.500 0.096 0.000 1.137 620 K HN -0.134 nan 8.250 nan 0.000 0.424 621 T N -1.526 113.159 114.554 0.219 0.000 2.803 621 T HA -0.229 2.784 4.350 -2.228 0.000 0.269 621 T C 1.726 176.472 174.700 0.077 0.000 1.052 621 T CA 1.711 63.903 62.100 0.153 0.000 1.136 621 T CB -0.574 68.333 68.868 0.065 0.000 0.864 621 T HN 0.628 nan 8.240 nan 0.000 0.467 622 S N 1.854 117.604 115.700 0.083 0.000 2.547 622 S HA -0.046 3.087 4.470 -2.228 0.000 0.235 622 S C 2.072 176.715 174.600 0.072 0.000 0.980 622 S CA 0.759 58.993 58.200 0.056 0.000 0.941 622 S CB -0.821 62.407 63.200 0.047 0.000 0.763 622 S HN 0.805 nan 8.310 nan 0.000 0.532 623 S N 1.647 117.425 115.700 0.131 0.000 2.527 623 S HA 0.250 3.383 4.470 -2.228 0.000 0.222 623 S C 0.926 175.602 174.600 0.128 0.000 0.985 623 S CA 0.079 58.365 58.200 0.143 0.000 0.921 623 S CB -0.938 62.383 63.200 0.203 0.000 0.772 623 S HN 0.592 nan 8.310 nan 0.000 0.529 624 L N 0.967 122.228 121.223 0.063 0.000 3.717 624 L HA -0.179 2.824 4.340 -2.228 0.000 0.414 624 L C 1.660 178.516 176.870 -0.024 0.000 1.228 624 L CA 0.653 55.465 54.840 -0.047 0.000 0.918 624 L CB -2.498 39.551 42.059 -0.016 0.000 1.865 624 L HN 0.715 nan 8.230 nan 0.000 0.922 625 W N 0.055 121.373 121.300 0.030 0.000 2.358 625 W HA -0.159 3.164 4.660 -2.228 0.000 0.303 625 W C 1.775 178.325 176.519 0.051 0.000 1.208 625 W CA 1.363 58.730 57.345 0.037 0.000 1.274 625 W CB -0.807 28.668 29.460 0.025 0.000 1.138 625 W HN 0.268 nan 8.180 nan 0.000 0.515 626 K N 1.059 120.957 120.400 -0.836 0.000 2.063 626 K HA -0.189 2.794 4.320 -2.228 0.000 0.208 626 K C 1.530 177.991 176.600 -0.231 0.000 1.048 626 K CA 2.491 58.367 56.287 -0.684 0.000 0.928 626 K CB -0.374 31.555 32.500 -0.952 0.000 0.713 626 K HN 0.090 nan 8.250 nan 0.000 0.442 627 D N 0.500 120.785 120.400 -0.191 0.000 2.117 627 D HA -0.143 3.161 4.640 -2.228 0.000 0.198 627 D C 1.989 178.296 176.300 0.011 0.000 0.982 627 D CA 1.022 54.976 54.000 -0.077 0.000 0.828 627 D CB -0.033 40.727 40.800 -0.067 0.000 0.967 627 D HN 0.199 nan 8.370 nan 0.000 0.464 628 Q N 0.293 120.125 119.800 0.054 0.000 2.061 628 Q HA -0.140 2.864 4.340 -2.228 0.000 0.204 628 Q C 2.322 178.423 176.000 0.167 0.000 0.984 628 Q CA 1.431 57.305 55.803 0.118 0.000 0.846 628 Q CB -0.222 28.606 28.738 0.150 0.000 0.902 628 Q HN 0.311 nan 8.270 nan 0.000 0.421 629 A N 0.917 123.855 122.820 0.198 0.000 1.877 629 A HA -0.199 2.784 4.320 -2.228 0.000 0.216 629 A C 2.069 179.780 177.584 0.211 0.000 1.186 629 A CA 1.257 53.453 52.037 0.263 0.000 0.620 629 A CB -0.801 18.384 19.000 0.310 0.000 0.822 629 A HN 0.346 nan 8.150 nan 0.000 0.443 630 L N 0.202 121.499 121.223 0.123 0.000 1.997 630 L HA -0.207 2.796 4.340 -2.228 0.000 0.216 630 L C 2.460 179.380 176.870 0.083 0.000 1.074 630 L CA 2.362 57.250 54.840 0.081 0.000 0.763 630 L CB -0.701 41.362 42.059 0.006 0.000 0.890 630 L HN 0.199 nan 8.230 nan 0.000 0.434 631 V N -0.264 119.698 119.914 0.081 0.000 2.287 631 V HA -0.296 2.487 4.120 -2.228 0.000 0.248 631 V C 2.661 178.803 176.094 0.081 0.000 1.053 631 V CA 2.008 64.354 62.300 0.077 0.000 1.027 631 V CB -0.810 31.064 31.823 0.084 0.000 0.646 631 V HN 0.479 nan 8.190 nan 0.000 0.447 632 E N -0.021 120.266 120.200 0.144 0.000 2.058 632 E HA -0.179 2.834 4.350 -2.228 0.000 0.194 632 E C 2.161 178.787 176.600 0.043 0.000 0.997 632 E CA 1.472 57.970 56.400 0.163 0.000 0.801 632 E CB -0.416 29.494 29.700 0.350 0.000 0.746 632 E HN 0.589 nan 8.360 nan 0.000 0.450 633 I N 1.770 122.436 120.570 0.161 0.000 2.091 633 I HA -0.324 2.509 4.170 -2.228 0.000 0.239 633 I C 2.108 178.261 176.117 0.060 0.000 1.061 633 I CA 1.204 62.629 61.300 0.209 0.000 1.317 633 I CB -0.460 37.728 38.000 0.314 0.000 1.031 633 I HN 0.096 nan 8.210 nan 0.000 0.401 634 N N 0.728 119.448 118.700 0.033 0.000 2.348 634 N HA -0.147 3.257 4.740 -2.228 0.000 0.185 634 N C 1.894 177.364 175.510 -0.067 0.000 1.019 634 N CA 1.286 54.321 53.050 -0.025 0.000 0.880 634 N CB -0.094 38.380 38.487 -0.021 0.000 0.965 634 N HN 0.424 nan 8.380 nan 0.000 0.437 635 I N 0.948 121.441 120.570 -0.129 0.000 2.286 635 I HA -0.180 2.653 4.170 -2.228 0.000 0.245 635 I C 2.320 178.242 176.117 -0.325 0.000 1.104 635 I CA 0.552 61.715 61.300 -0.229 0.000 1.397 635 I CB -0.095 37.701 38.000 -0.340 0.000 1.072 635 I HN 0.044 nan 8.210 nan 0.000 0.417 636 A N 0.031 122.580 122.820 -0.452 0.000 1.969 636 A HA -0.111 2.872 4.320 -2.228 0.000 0.218 636 A C 2.364 179.933 177.584 -0.025 0.000 1.169 636 A CA 1.265 53.055 52.037 -0.412 0.000 0.635 636 A CB -0.714 17.826 19.000 -0.767 0.000 0.810 636 A HN 0.236 nan 8.150 nan 0.000 0.445 637 V N 0.156 120.074 119.914 0.007 0.000 2.270 637 V HA -0.242 2.541 4.120 -2.228 0.000 0.245 637 V C 2.555 178.664 176.094 0.025 0.000 1.043 637 V CA 1.972 64.295 62.300 0.038 0.000 1.014 637 V CB -0.766 30.975 31.823 -0.137 0.000 0.645 637 V HN 0.580 nan 8.190 nan 0.000 0.447 638 L N -1.224 119.972 121.223 -0.044 0.000 2.083 638 L HA -0.217 2.786 4.340 -2.228 0.000 0.209 638 L C 2.500 179.399 176.870 0.049 0.000 1.083 638 L CA 1.974 56.801 54.840 -0.023 0.000 0.752 638 L CB -0.732 41.307 42.059 -0.033 0.000 0.899 638 L HN 0.432 nan 8.230 nan 0.000 0.433 639 Y N 0.518 120.771 120.300 -0.080 0.000 2.163 639 Y HA -0.237 2.976 4.550 -2.227 0.000 0.288 639 Y C 2.743 178.636 175.900 -0.013 0.000 1.136 639 Y CA 1.646 59.693 58.100 -0.089 0.000 1.147 639 Y CB -0.244 38.092 38.460 -0.207 0.000 0.987 639 Y HN 0.052 nan 8.280 nan 0.000 0.509 640 S N 0.431 116.117 115.700 -0.024 0.000 2.354 640 S HA -0.188 2.945 4.470 -2.228 0.000 0.219 640 S C 1.779 176.355 174.600 -0.041 0.000 1.035 640 S CA 1.626 59.793 58.200 -0.055 0.000 1.037 640 S CB -0.934 62.355 63.200 0.150 0.000 0.956 640 S HN 0.449 nan 8.310 nan 0.000 0.428 641 F N 2.027 121.917 119.950 -0.100 0.000 2.087 641 F HA -0.222 2.968 4.527 -2.228 0.000 0.299 641 F C 2.710 178.443 175.800 -0.112 0.000 1.100 641 F CA 1.492 59.449 58.000 -0.072 0.000 1.226 641 F CB -0.835 38.145 39.000 -0.032 0.000 0.983 641 F HN 0.270 nan 8.300 nan 0.000 0.479 642 Q N -0.754 119.072 119.800 0.044 0.000 2.084 642 Q HA -0.166 2.837 4.340 -2.228 0.000 0.202 642 Q C 2.369 178.280 176.000 -0.149 0.000 0.978 642 Q CA 1.845 57.614 55.803 -0.057 0.000 0.844 642 Q CB -0.402 28.293 28.738 -0.071 0.000 0.898 642 Q HN 0.276 nan 8.270 nan 0.000 0.426 643 S N 1.027 116.555 115.700 -0.286 0.000 2.419 643 S HA -0.120 3.013 4.470 -2.228 0.000 0.233 643 S C 0.729 175.212 174.600 -0.194 0.000 1.016 643 S CA 1.239 59.247 58.200 -0.320 0.000 0.974 643 S CB -0.062 62.801 63.200 -0.562 0.000 0.786 643 S HN 0.325 nan 8.310 nan 0.000 0.492 644 D N 0.230 120.526 120.400 -0.173 0.000 2.342 644 D HA 0.220 3.523 4.640 -2.228 0.000 0.221 644 D C 0.066 176.295 176.300 -0.118 0.000 1.101 644 D CA 0.063 53.976 54.000 -0.145 0.000 0.837 644 D CB 0.022 40.712 40.800 -0.183 0.000 0.938 644 D HN 0.005 nan 8.370 nan 0.000 0.508 645 K N -0.463 119.878 120.400 -0.099 0.000 3.077 645 K HA -0.133 2.851 4.320 -2.228 0.000 0.264 645 K C -0.970 175.591 176.600 -0.065 0.000 1.008 645 K CA 0.224 56.466 56.287 -0.075 0.000 0.740 645 K CB -1.550 30.908 32.500 -0.070 0.000 1.273 645 K HN 0.032 nan 8.250 nan 0.000 0.477 646 V N 0.925 120.807 119.914 -0.052 0.000 2.398 646 V HA 0.247 3.030 4.120 -2.228 0.000 0.286 646 V C 0.770 176.930 176.094 0.111 0.000 1.026 646 V CA -0.816 61.477 62.300 -0.012 0.000 0.868 646 V CB 1.930 33.652 31.823 -0.168 0.000 0.982 646 V HN 0.297 nan 8.190 nan 0.000 0.443 647 T N 6.371 120.958 114.554 0.055 0.000 2.934 647 T HA 0.418 3.432 4.350 -2.228 0.000 0.306 647 T C -0.229 174.549 174.700 0.131 0.000 1.042 647 T CA 0.835 62.906 62.100 -0.048 0.000 1.145 647 T CB 0.132 68.830 68.868 -0.284 0.000 0.982 647 T HN 0.593 nan 8.240 nan 0.000 0.544 648 I N 2.067 122.654 120.570 0.028 0.000 2.882 648 I HA 0.591 3.425 4.170 -2.228 0.000 0.298 648 I C -1.689 174.452 176.117 0.039 0.000 1.462 648 I CA -0.900 60.451 61.300 0.085 0.000 1.000 648 I CB 1.876 39.860 38.000 -0.026 0.000 1.340 648 I HN 0.452 nan 8.210 nan 0.000 0.462 649 V N 4.838 124.821 119.914 0.115 0.000 2.709 649 V HA 0.485 3.268 4.120 -2.228 0.000 0.308 649 V C -1.292 174.843 176.094 0.067 0.000 1.062 649 V CA -0.303 62.062 62.300 0.109 0.000 0.901 649 V CB 2.293 34.259 31.823 0.239 0.000 1.003 649 V HN 0.864 nan 8.190 nan 0.000 0.425 650 D N 3.923 124.342 120.400 0.032 0.000 2.313 650 D HA 0.197 3.501 4.640 -2.228 0.000 0.247 650 D C 1.294 177.579 176.300 -0.025 0.000 1.094 650 D CA 0.015 54.014 54.000 -0.002 0.000 0.925 650 D CB 0.547 41.319 40.800 -0.047 0.000 1.188 650 D HN 0.740 nan 8.370 nan 0.000 0.430 651 H N 0.735 119.730 119.070 -0.125 0.000 2.457 651 H HA -0.177 3.042 4.556 -2.228 0.000 0.297 651 H C 0.888 176.113 175.328 -0.171 0.000 1.092 651 H CA 1.370 57.311 56.048 -0.178 0.000 1.309 651 H CB -0.560 29.036 29.762 -0.277 0.000 1.382 651 H HN 0.550 nan 8.280 nan 0.000 0.535 652 H N 0.687 119.557 119.070 -0.333 0.000 2.307 652 H HA -0.068 3.151 4.556 -2.227 0.000 0.303 652 H C 2.517 177.821 175.328 -0.041 0.000 1.073 652 H CA 1.452 57.398 56.048 -0.170 0.000 1.338 652 H CB -0.229 29.397 29.762 -0.228 0.000 1.389 652 H HN 0.409 nan 8.280 nan 0.000 0.503 653 S N 0.605 116.355 115.700 0.083 0.000 2.368 653 S HA -0.113 3.021 4.470 -2.228 0.000 0.225 653 S C 2.418 177.082 174.600 0.107 0.000 1.030 653 S CA 1.127 59.377 58.200 0.083 0.000 0.999 653 S CB -0.288 62.950 63.200 0.063 0.000 0.844 653 S HN 0.459 nan 8.310 nan 0.000 0.459 654 A N 1.011 123.895 122.820 0.107 0.000 1.877 654 A HA -0.085 2.898 4.320 -2.228 0.000 0.216 654 A C 2.507 180.186 177.584 0.158 0.000 1.186 654 A CA 2.458 54.579 52.037 0.139 0.000 0.620 654 A CB -1.717 17.357 19.000 0.122 0.000 0.822 654 A HN 0.795 nan 8.150 nan 0.000 0.443 655 T N -2.083 112.550 114.554 0.131 0.000 2.821 655 T HA -0.146 2.868 4.350 -2.228 0.000 0.267 655 T C 1.751 176.576 174.700 0.209 0.000 1.046 655 T CA 1.440 63.640 62.100 0.166 0.000 1.139 655 T CB -0.353 68.584 68.868 0.116 0.000 0.871 655 T HN 0.617 nan 8.240 nan 0.000 0.454 656 E N 1.093 121.389 120.200 0.161 0.000 2.077 656 E HA -0.147 2.867 4.350 -2.228 0.000 0.193 656 E C 2.343 179.029 176.600 0.143 0.000 0.989 656 E CA 1.303 57.786 56.400 0.139 0.000 0.800 656 E CB -0.246 29.517 29.700 0.105 0.000 0.746 656 E HN 0.528 nan 8.360 nan 0.000 0.452 657 S N 0.100 115.895 115.700 0.157 0.000 2.368 657 S HA -0.147 2.986 4.470 -2.228 0.000 0.225 657 S C 1.476 176.191 174.600 0.192 0.000 1.030 657 S CA 1.065 59.358 58.200 0.156 0.000 0.999 657 S CB -0.414 62.884 63.200 0.164 0.000 0.844 657 S HN 0.373 nan 8.310 nan 0.000 0.459 658 F N 2.303 122.317 119.950 0.107 0.000 2.171 658 F HA -0.078 3.113 4.527 -2.228 0.000 0.300 658 F C 1.849 177.739 175.800 0.150 0.000 1.090 658 F CA 0.929 59.012 58.000 0.137 0.000 1.293 658 F CB -0.252 38.810 39.000 0.103 0.000 1.013 658 F HN 0.103 nan 8.300 nan 0.000 0.486 659 I N 0.609 121.246 120.570 0.112 0.000 2.179 659 I HA -0.313 2.520 4.170 -2.228 0.000 0.242 659 I C 2.438 178.524 176.117 -0.052 0.000 1.088 659 I CA 1.575 62.889 61.300 0.022 0.000 1.357 659 I CB -1.320 36.742 38.000 0.103 0.000 1.051 659 I HN 0.204 nan 8.210 nan 0.000 0.409 660 K N 0.211 120.613 120.400 0.004 0.000 2.026 660 K HA -0.280 2.704 4.320 -2.228 0.000 0.208 660 K C 2.363 178.951 176.600 -0.021 0.000 1.048 660 K CA 1.809 58.099 56.287 0.004 0.000 0.929 660 K CB -0.273 32.252 32.500 0.042 0.000 0.713 660 K HN 0.295 nan 8.250 nan 0.000 0.439 661 H N 0.266 119.253 119.070 -0.138 0.000 2.353 661 H HA -0.055 3.165 4.556 -2.227 0.000 0.300 661 H C 1.962 177.144 175.328 -0.243 0.000 1.090 661 H CA 2.204 58.146 56.048 -0.178 0.000 1.327 661 H CB -0.042 29.593 29.762 -0.212 0.000 1.383 661 H HN 0.168 nan 8.280 nan 0.000 0.508 662 M N -0.009 119.297 119.600 -0.490 0.000 2.086 662 M HA -0.169 2.974 4.480 -2.228 0.000 0.261 662 M C 2.185 178.428 176.300 -0.096 0.000 1.067 662 M CA 2.053 57.128 55.300 -0.375 0.000 1.116 662 M CB -0.124 32.295 32.600 -0.301 0.000 1.348 662 M HN 0.444 nan 8.290 nan 0.000 0.407 663 E N 0.087 120.225 120.200 -0.102 0.000 2.038 663 E HA -0.204 2.810 4.350 -2.228 0.000 0.195 663 E C 1.710 178.297 176.600 -0.022 0.000 1.000 663 E CA 1.328 57.704 56.400 -0.039 0.000 0.803 663 E CB -0.169 29.502 29.700 -0.048 0.000 0.750 663 E HN 0.485 nan 8.360 nan 0.000 0.448 664 N N 0.938 119.595 118.700 -0.071 0.000 2.069 664 N HA -0.180 3.223 4.740 -2.228 0.000 0.191 664 N C 1.655 177.106 175.510 -0.099 0.000 1.031 664 N CA 1.007 54.022 53.050 -0.058 0.000 0.852 664 N CB -0.304 38.165 38.487 -0.029 0.000 1.018 664 N HN 0.167 nan 8.380 nan 0.000 0.423 665 E N 0.277 120.334 120.200 -0.238 0.000 2.085 665 E HA -0.153 2.860 4.350 -2.228 0.000 0.194 665 E C 1.993 178.462 176.600 -0.219 0.000 0.994 665 E CA 0.846 57.065 56.400 -0.302 0.000 0.801 665 E CB -0.452 28.930 29.700 -0.531 0.000 0.743 665 E HN 0.495 nan 8.360 nan 0.000 0.453 666 Y N 1.414 121.610 120.300 -0.173 0.000 2.181 666 Y HA -0.199 3.014 4.550 -2.228 0.000 0.288 666 Y C 2.632 178.484 175.900 -0.081 0.000 1.146 666 Y CA 2.072 60.108 58.100 -0.107 0.000 1.164 666 Y CB -0.149 38.259 38.460 -0.086 0.000 0.982 666 Y HN 0.115 nan 8.280 nan 0.000 0.515 667 R N -1.585 118.951 120.500 0.062 0.000 2.119 667 R HA -0.043 2.960 4.340 -2.228 0.000 0.222 667 R C 1.739 178.031 176.300 -0.013 0.000 1.088 667 R CA 1.655 57.770 56.100 0.024 0.000 0.984 667 R CB -1.190 29.123 30.300 0.021 0.000 0.884 667 R HN 0.263 nan 8.270 nan 0.000 0.447 668 C N -0.134 119.146 119.300 -0.033 0.000 2.634 668 C HA 0.331 3.454 4.460 -2.228 0.000 0.268 668 C C 2.110 177.065 174.990 -0.060 0.000 1.322 668 C CA -0.173 58.825 59.018 -0.033 0.000 1.737 668 C CB -0.579 27.156 27.740 -0.010 0.000 1.976 668 C HN 0.540 nan 8.230 nan 0.000 0.547 669 R N -0.370 120.065 120.500 -0.109 0.000 2.544 669 R HA 0.251 3.254 4.340 -2.228 0.000 0.303 669 R C 1.246 177.437 176.300 -0.181 0.000 0.939 669 R CA 0.869 56.884 56.100 -0.140 0.000 1.102 669 R CB 0.506 30.698 30.300 -0.180 0.000 1.440 669 R HN 0.372 nan 8.270 nan 0.000 0.532 670 G N 0.177 108.860 108.800 -0.194 0.000 2.136 670 G HA2 -0.143 2.480 3.960 -2.228 0.000 0.242 670 G HA3 -0.143 2.480 3.960 -2.228 0.000 0.242 670 G C 0.144 174.792 174.900 -0.420 0.000 0.989 670 G CA 0.141 45.109 45.100 -0.220 0.000 0.682 670 G HN 0.824 nan 8.290 nan 0.000 0.522 671 G N -2.413 105.944 108.800 -0.738 0.000 2.356 671 G HA2 0.523 3.147 3.960 -2.228 0.000 0.300 671 G HA3 0.523 3.147 3.960 -2.228 0.000 0.300 671 G C -0.775 173.641 174.900 -0.807 0.000 1.331 671 G CA 0.439 44.777 45.100 -1.271 0.000 0.905 671 G HN 1.948 nan 8.290 nan 0.000 0.587 672 C N 2.236 121.198 119.300 -0.562 0.000 2.887 672 C HA 0.664 3.787 4.460 -2.228 0.000 0.379 672 C C -2.516 172.369 174.990 -0.175 0.000 1.064 672 C CA -1.087 57.772 59.018 -0.266 0.000 1.282 672 C CB 0.966 28.575 27.740 -0.220 0.000 1.749 672 C HN 0.734 nan 8.230 nan 0.000 0.489 673 P HA 0.391 nan 4.420 nan 0.000 0.267 673 P C -0.609 176.559 177.300 -0.220 0.000 1.205 673 P CA 0.642 63.293 63.100 -0.747 0.000 0.765 673 P CB 1.093 32.160 31.700 -1.054 0.000 0.828 674 A N 2.583 125.352 122.820 -0.086 0.000 2.488 674 A HA 0.415 3.398 4.320 -2.228 0.000 0.298 674 A C -1.128 176.506 177.584 0.084 0.000 1.044 674 A CA -0.563 51.528 52.037 0.089 0.000 0.693 674 A CB 1.304 20.496 19.000 0.319 0.000 1.272 674 A HN 0.447 nan 8.150 nan 0.000 0.402 675 D N 1.922 122.361 120.400 0.065 0.000 2.443 675 D HA 0.166 3.470 4.640 -2.228 0.000 0.221 675 D C 0.785 177.211 176.300 0.211 0.000 1.097 675 D CA -0.497 53.576 54.000 0.122 0.000 0.865 675 D CB 0.329 41.155 40.800 0.044 0.000 1.034 675 D HN 0.576 nan 8.370 nan 0.000 0.511 676 W N 3.862 125.196 121.300 0.057 0.000 2.321 676 W HA -0.267 3.057 4.660 -2.227 0.000 0.306 676 W C 1.699 178.253 176.519 0.058 0.000 1.217 676 W CA 1.237 58.605 57.345 0.039 0.000 1.257 676 W CB 0.029 29.493 29.460 0.006 0.000 1.145 676 W HN 0.316 nan 8.180 nan 0.000 0.509 677 V N -0.564 119.648 119.914 0.496 0.000 2.469 677 V HA -0.316 2.467 4.120 -2.228 0.000 0.251 677 V C 1.521 177.732 176.094 0.195 0.000 1.064 677 V CA 2.066 64.598 62.300 0.386 0.000 1.066 677 V CB -0.921 31.133 31.823 0.385 0.000 0.667 677 V HN 0.311 nan 8.190 nan 0.000 0.461 678 W N -1.389 119.900 121.300 -0.020 0.000 2.683 678 W HA 0.235 3.558 4.660 -2.229 0.000 0.267 678 W C 2.180 178.593 176.519 -0.176 0.000 1.243 678 W CA -0.059 57.242 57.345 -0.073 0.000 1.380 678 W CB -0.076 29.363 29.460 -0.036 0.000 1.063 678 W HN 0.073 nan 8.180 nan 0.000 0.599 679 I N 0.002 120.545 120.570 -0.044 0.000 2.252 679 I HA -0.104 2.730 4.170 -2.228 0.000 0.245 679 I C 0.698 176.613 176.117 -0.336 0.000 1.102 679 I CA 0.868 62.009 61.300 -0.266 0.000 1.385 679 I CB -1.643 36.121 38.000 -0.394 0.000 1.064 679 I HN -0.414 nan 8.210 nan 0.000 0.414 680 V N 3.927 123.546 119.914 -0.493 0.000 2.485 680 V HA 0.061 2.844 4.120 -2.228 0.000 0.287 680 V C -1.866 174.042 176.094 -0.310 0.000 1.022 680 V CA -0.996 61.002 62.300 -0.502 0.000 1.067 680 V CB -0.050 31.237 31.823 -0.894 0.000 0.967 680 V HN 0.133 nan 8.190 nan 0.000 0.479 681 P HA 0.098 nan 4.420 nan 0.000 0.269 681 P C -1.780 175.379 177.300 -0.234 0.000 1.217 681 P CA -1.010 61.954 63.100 -0.227 0.000 0.783 681 P CB 0.038 31.600 31.700 -0.230 0.000 0.898 682 P HA -0.012 nan 4.420 nan 0.000 0.242 682 P C -0.005 177.175 177.300 -0.200 0.000 1.197 682 P CA 1.201 64.175 63.100 -0.210 0.000 0.765 682 P CB 0.021 31.593 31.700 -0.213 0.000 0.936 683 M N -4.946 114.496 119.600 -0.263 0.000 2.575 683 M HA 0.524 3.667 4.480 -2.228 0.000 0.284 683 M C -0.222 175.951 176.300 -0.211 0.000 1.253 683 M CA -0.691 54.471 55.300 -0.230 0.000 0.861 683 M CB 1.917 34.358 32.600 -0.266 0.000 1.733 683 M HN -0.384 nan 8.290 nan 0.000 0.462 684 S N 0.479 116.115 115.700 -0.107 0.000 3.521 684 S HA -0.194 2.940 4.470 -2.228 0.000 0.362 684 S C 1.143 175.713 174.600 -0.050 0.000 1.044 684 S CA 0.858 59.038 58.200 -0.033 0.000 1.091 684 S CB -2.007 61.251 63.200 0.096 0.000 0.908 684 S HN 1.206 nan 8.310 nan 0.000 0.473 685 G N 2.411 111.155 108.800 -0.094 0.000 2.681 685 G HA2 -0.365 2.258 3.960 -2.228 0.000 0.220 685 G HA3 -0.365 2.258 3.960 -2.228 0.000 0.220 685 G C 1.478 176.268 174.900 -0.183 0.000 1.210 685 G CA 1.679 46.734 45.100 -0.074 0.000 0.783 685 G HN 1.315 nan 8.290 nan 0.000 0.609 686 S N 0.759 116.074 115.700 -0.641 0.000 2.555 686 S HA 0.029 3.162 4.470 -2.228 0.000 0.230 686 S C 2.094 176.656 174.600 -0.064 0.000 0.978 686 S CA 1.043 58.714 58.200 -0.882 0.000 0.934 686 S CB -0.438 62.006 63.200 -1.260 0.000 0.766 686 S HN 0.781 nan 8.310 nan 0.000 0.533 687 I N 0.528 121.105 120.570 0.011 0.000 3.875 687 I HA 0.248 3.082 4.170 -2.228 0.000 0.329 687 I C 0.382 176.629 176.117 0.216 0.000 1.295 687 I CA -0.324 61.056 61.300 0.134 0.000 1.129 687 I CB -0.594 37.479 38.000 0.122 0.000 1.008 687 I HN 0.205 nan 8.210 nan 0.000 0.413 688 T N -1.522 113.158 114.554 0.209 0.000 2.902 688 T HA 0.448 3.461 4.350 -2.228 0.000 0.283 688 T C -1.527 173.345 174.700 0.288 0.000 1.009 688 T CA -1.882 60.352 62.100 0.224 0.000 1.051 688 T CB 1.770 70.720 68.868 0.137 0.000 0.999 688 T HN -0.088 nan 8.240 nan 0.000 0.474 689 P HA -0.080 nan 4.420 nan 0.000 0.221 689 P C 1.812 179.313 177.300 0.335 0.000 1.150 689 P CA 0.978 64.263 63.100 0.308 0.000 0.800 689 P CB -0.327 31.499 31.700 0.209 0.000 0.787 690 V N -3.521 116.536 119.914 0.238 0.000 2.594 690 V HA -0.204 2.579 4.120 -2.228 0.000 0.253 690 V C 2.378 178.560 176.094 0.147 0.000 1.069 690 V CA 1.273 63.678 62.300 0.174 0.000 1.082 690 V CB -2.299 29.543 31.823 0.031 0.000 0.680 690 V HN -0.105 nan 8.190 nan 0.000 0.469 691 F N 1.631 121.582 119.950 0.001 0.000 2.161 691 F HA -0.154 3.036 4.527 -2.228 0.000 0.300 691 F C 2.414 178.348 175.800 0.223 0.000 1.089 691 F CA 2.168 60.180 58.000 0.021 0.000 1.282 691 F CB -0.230 38.677 39.000 -0.154 0.000 1.010 691 F HN 0.272 nan 8.300 nan 0.000 0.485 692 H N -0.973 118.427 119.070 0.549 0.000 2.539 692 H HA 0.107 3.326 4.556 -2.228 0.000 0.269 692 H C 0.227 175.796 175.328 0.402 0.000 0.980 692 H CA 0.150 56.479 56.048 0.468 0.000 1.152 692 H CB -0.084 29.935 29.762 0.428 0.000 1.407 692 H HN 0.250 nan 8.280 nan 0.000 0.564 693 Q N 1.986 122.059 119.800 0.455 0.000 2.340 693 Q HA 0.145 3.148 4.340 -2.228 0.000 0.259 693 Q C -0.581 175.641 176.000 0.371 0.000 0.964 693 Q CA -0.376 55.639 55.803 0.355 0.000 0.900 693 Q CB 0.690 29.608 28.738 0.300 0.000 1.228 693 Q HN 0.222 nan 8.270 nan 0.000 0.449 694 E N 3.611 123.972 120.200 0.269 0.000 2.392 694 E HA 0.202 3.215 4.350 -2.228 0.000 0.264 694 E C -0.515 176.210 176.600 0.208 0.000 1.024 694 E CA 0.397 56.918 56.400 0.203 0.000 0.903 694 E CB 0.744 30.543 29.700 0.165 0.000 0.963 694 E HN 0.604 nan 8.360 nan 0.000 0.432 695 M N 2.643 122.377 119.600 0.223 0.000 2.572 695 M HA 0.410 3.553 4.480 -2.228 0.000 0.299 695 M C -1.054 175.359 176.300 0.189 0.000 1.205 695 M CA -0.703 54.745 55.300 0.247 0.000 0.876 695 M CB 1.781 34.582 32.600 0.335 0.000 1.728 695 M HN 0.238 nan 8.290 nan 0.000 0.458 696 L N 1.797 123.143 121.223 0.206 0.000 2.333 696 L HA 0.503 3.506 4.340 -2.228 0.000 0.280 696 L C -0.543 176.414 176.870 0.145 0.000 1.004 696 L CA -0.396 54.566 54.840 0.203 0.000 0.820 696 L CB 1.661 43.891 42.059 0.284 0.000 1.247 696 L HN 0.709 nan 8.230 nan 0.000 0.416 697 N N 2.962 121.738 118.700 0.126 0.000 2.421 697 N HA 0.568 3.971 4.740 -2.228 0.000 0.285 697 N C -1.739 173.850 175.510 0.132 0.000 1.027 697 N CA -0.403 52.656 53.050 0.015 0.000 0.918 697 N CB 1.290 39.803 38.487 0.045 0.000 1.152 697 N HN 0.477 nan 8.380 nan 0.000 0.485 698 Y N -0.159 120.160 120.300 0.031 0.000 2.641 698 Y HA 0.435 3.649 4.550 -2.227 0.000 0.333 698 Y C -1.350 174.554 175.900 0.007 0.000 1.174 698 Y CA -1.347 56.767 58.100 0.024 0.000 1.057 698 Y CB 0.739 39.226 38.460 0.044 0.000 1.322 698 Y HN 0.210 nan 8.280 nan 0.000 0.457 699 R N 2.846 123.457 120.500 0.185 0.000 2.229 699 R HA 0.605 3.608 4.340 -2.228 0.000 0.332 699 R C -1.276 175.090 176.300 0.111 0.000 0.989 699 R CA -0.603 55.548 56.100 0.084 0.000 0.842 699 R CB 1.179 31.506 30.300 0.046 0.000 1.119 699 R HN 0.674 nan 8.270 nan 0.000 0.456 700 L N 1.294 122.557 121.223 0.067 0.000 2.334 700 L HA 0.498 3.502 4.340 -2.228 0.000 0.273 700 L C 0.467 177.341 176.870 0.007 0.000 1.013 700 L CA -0.714 54.161 54.840 0.060 0.000 0.816 700 L CB 2.120 44.215 42.059 0.060 0.000 1.278 700 L HN 0.468 nan 8.230 nan 0.000 0.431 701 T N 1.633 116.197 114.554 0.017 0.000 2.912 701 T HA 0.526 3.539 4.350 -2.228 0.000 0.288 701 T C -2.567 172.156 174.700 0.038 0.000 1.030 701 T CA -1.744 60.354 62.100 -0.004 0.000 1.020 701 T CB 1.899 70.770 68.868 0.005 0.000 1.056 701 T HN 0.235 nan 8.240 nan 0.000 0.480 702 P HA 0.240 nan 4.420 nan 0.000 0.268 702 P C -1.119 176.071 177.300 -0.182 0.000 1.208 702 P CA -0.045 62.986 63.100 -0.115 0.000 0.777 702 P CB 0.480 32.092 31.700 -0.147 0.000 0.875 703 S N 0.432 115.975 115.700 -0.263 0.000 2.625 703 S HA 0.668 3.801 4.470 -2.228 0.000 0.271 703 S C -1.440 172.923 174.600 -0.395 0.000 1.161 703 S CA -0.841 57.189 58.200 -0.284 0.000 0.820 703 S CB 0.773 63.895 63.200 -0.130 0.000 1.137 703 S HN 0.130 nan 8.310 nan 0.000 0.470 704 F N 1.143 121.017 119.950 -0.127 0.000 2.436 704 F HA 0.648 3.837 4.527 -2.229 0.000 0.340 704 F C 0.722 176.414 175.800 -0.179 0.000 1.113 704 F CA -0.365 57.555 58.000 -0.134 0.000 1.022 704 F CB 1.610 40.499 39.000 -0.184 0.000 1.128 704 F HN 0.497 nan 8.300 nan 0.000 0.466 705 E N 2.022 122.244 120.200 0.036 0.000 2.359 705 E HA 0.303 3.316 4.350 -2.228 0.000 0.266 705 E C -1.253 175.309 176.600 -0.063 0.000 0.920 705 E CA -0.886 55.477 56.400 -0.062 0.000 0.788 705 E CB 2.136 31.837 29.700 0.001 0.000 1.279 705 E HN 0.480 nan 8.360 nan 0.000 0.438 706 Y N 0.824 121.133 120.300 0.015 0.000 2.298 706 Y HA 0.189 3.402 4.550 -2.229 0.000 0.329 706 Y C 0.984 176.871 175.900 -0.021 0.000 1.293 706 Y CA -0.058 58.038 58.100 -0.007 0.000 1.388 706 Y CB 1.027 39.472 38.460 -0.025 0.000 1.309 706 Y HN 0.296 nan 8.280 nan 0.000 0.544 707 Q N 0.531 120.415 119.800 0.139 0.000 2.435 707 Q HA 0.505 3.508 4.340 -2.228 0.000 0.282 707 Q C -3.165 172.790 176.000 -0.075 0.000 1.020 707 Q CA -2.359 53.456 55.803 0.019 0.000 0.820 707 Q CB 1.677 30.416 28.738 0.002 0.000 1.436 707 Q HN 0.300 nan 8.270 nan 0.000 0.395 708 P HA 0.041 nan 4.420 nan 0.000 0.265 708 P C -0.965 176.104 177.300 -0.385 0.000 1.187 708 P CA 0.135 63.102 63.100 -0.221 0.000 0.766 708 P CB 0.358 31.949 31.700 -0.182 0.000 0.820 709 D N 4.228 124.274 120.400 -0.591 0.000 2.450 709 D HA -0.024 3.279 4.640 -2.228 0.000 0.247 709 D C -0.944 174.698 176.300 -1.098 0.000 1.162 709 D CA -1.153 52.199 54.000 -1.079 0.000 0.879 709 D CB 0.500 40.208 40.800 -1.821 0.000 1.163 709 D HN 0.269 nan 8.370 nan 0.000 0.472 710 P HA -0.193 nan 4.420 nan 0.000 0.218 710 P C 1.351 178.172 177.300 -0.797 0.000 1.154 710 P CA 1.464 64.005 63.100 -0.931 0.000 0.872 710 P CB -0.271 30.585 31.700 -1.407 0.000 0.790 711 W N 0.317 121.101 121.300 -0.860 0.000 2.747 711 W HA 0.065 3.385 4.660 -2.233 0.000 0.244 711 W C 0.668 177.194 176.519 0.012 0.000 1.270 711 W CA 0.163 57.342 57.345 -0.277 0.000 1.333 711 W CB -1.791 27.659 29.460 -0.016 0.000 1.139 711 W HN -0.115 nan 8.180 nan 0.000 0.662 712 N N -0.033 118.549 118.700 -0.197 0.000 2.235 712 N HA 0.101 3.504 4.740 -2.228 0.000 0.231 712 N C 0.347 175.834 175.510 -0.038 0.000 1.177 712 N CA 0.673 53.687 53.050 -0.061 0.000 0.874 712 N CB 0.839 39.214 38.487 -0.186 0.000 1.097 712 N HN 0.189 nan 8.380 nan 0.000 0.518 713 T N -2.156 112.387 114.554 -0.018 0.000 3.151 713 T HA -0.005 3.008 4.350 -2.228 0.000 0.257 713 T C 0.057 174.812 174.700 0.091 0.000 0.872 713 T CA -0.259 61.847 62.100 0.009 0.000 0.873 713 T CB 0.559 69.392 68.868 -0.058 0.000 1.272 713 T HN 0.178 nan 8.240 nan 0.000 0.543 714 H N 3.467 122.538 119.070 0.002 0.000 2.964 714 H HA 0.325 3.546 4.556 -2.225 0.000 0.328 714 H C 0.051 175.409 175.328 0.049 0.000 1.030 714 H CA -0.153 55.882 56.048 -0.021 0.000 1.445 714 H CB 0.518 30.233 29.762 -0.079 0.000 1.449 714 H HN 0.109 nan 8.280 nan 0.000 0.581 715 V N 4.010 123.677 119.914 -0.413 0.000 2.217 715 V HA 0.244 3.027 4.120 -2.228 0.000 0.264 715 V C -0.123 175.685 176.094 -0.476 0.000 1.107 715 V CA -1.188 60.964 62.300 -0.246 0.000 0.913 715 V CB -1.177 30.600 31.823 -0.078 0.000 1.153 715 V HN 0.596 nan 8.190 nan 0.000 0.469 716 W N 0.000 120.954 121.300 -0.576 0.000 2.388 716 W HA 0.000 3.321 4.660 -2.232 0.000 0.303 716 W CA 0.000 57.138 57.345 -0.345 0.000 1.226 716 W CB 0.000 29.401 29.460 -0.098 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535