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 3n64_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 MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.113 176.300 -0.312 0.000 0.893 299 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 299 R CB 0.000 29.990 30.300 -0.516 0.000 0.687 300 F N 1.821 121.840 119.950 0.116 0.000 2.411 300 F HA 0.545 4.691 4.527 -0.635 0.000 0.352 300 F C -0.174 175.656 175.800 0.050 0.000 1.123 300 F CA -0.751 57.314 58.000 0.108 0.000 1.044 300 F CB 1.361 40.394 39.000 0.055 0.000 1.135 300 F HN -0.231 nan 8.300 nan 0.000 0.461 301 L N 4.162 125.476 121.223 0.151 0.000 2.329 301 L HA 0.493 4.452 4.340 -0.635 0.000 0.279 301 L C -0.362 176.556 176.870 0.081 0.000 1.014 301 L CA -0.865 53.984 54.840 0.015 0.000 0.814 301 L CB 1.939 43.861 42.059 -0.227 0.000 1.257 301 L HN 0.568 nan 8.230 nan 0.000 0.424 302 K N 2.499 122.931 120.400 0.054 0.000 2.156 302 K HA 0.589 4.528 4.320 -0.635 0.000 0.271 302 K C -0.930 175.684 176.600 0.022 0.000 0.995 302 K CA -0.624 55.683 56.287 0.034 0.000 0.890 302 K CB 2.198 34.701 32.500 0.005 0.000 1.073 302 K HN 0.390 nan 8.250 nan 0.000 0.454 303 V N -0.286 119.620 119.914 -0.013 0.000 2.604 303 V HA 0.538 4.277 4.120 -0.635 0.000 0.305 303 V C -0.676 175.350 176.094 -0.114 0.000 1.043 303 V CA -0.998 61.288 62.300 -0.022 0.000 0.888 303 V CB 1.487 33.317 31.823 0.012 0.000 0.995 303 V HN 0.744 nan 8.190 nan 0.000 0.429 304 K N 3.444 123.763 120.400 -0.134 0.000 2.207 304 K HA 0.448 4.387 4.320 -0.635 0.000 0.255 304 K C -0.591 175.840 176.600 -0.280 0.000 0.941 304 K CA -0.669 55.428 56.287 -0.317 0.000 0.825 304 K CB 1.699 33.837 32.500 -0.603 0.000 1.119 304 K HN 0.886 nan 8.250 nan 0.000 0.430 305 N N 3.813 122.360 118.700 -0.255 0.000 2.422 305 N HA 0.088 4.447 4.740 -0.635 0.000 0.266 305 N C -0.384 175.027 175.510 -0.164 0.000 1.007 305 N CA -0.307 52.693 53.050 -0.083 0.000 0.941 305 N CB 0.506 38.986 38.487 -0.011 0.000 1.115 305 N HN 0.703 nan 8.380 nan 0.000 0.492 306 W N 2.118 123.506 121.300 0.147 0.000 3.047 306 W HA 0.116 4.395 4.660 -0.636 0.000 0.250 306 W C 1.844 178.397 176.519 0.057 0.000 1.314 306 W CA -0.206 57.215 57.345 0.126 0.000 1.540 306 W CB 0.474 30.051 29.460 0.196 0.000 1.127 306 W HN 0.656 nan 8.180 nan 0.000 0.679 307 E N -0.468 119.834 120.200 0.170 0.000 2.201 307 E HA -0.074 3.895 4.350 -0.635 0.000 0.193 307 E C 2.166 178.772 176.600 0.010 0.000 0.957 307 E CA 1.763 58.168 56.400 0.008 0.000 0.858 307 E CB -0.017 29.652 29.700 -0.051 0.000 0.816 307 E HN 0.088 nan 8.360 nan 0.000 0.475 308 T N -3.185 111.373 114.554 0.006 0.000 2.985 308 T HA 0.169 4.137 4.350 -0.635 0.000 0.254 308 T C 0.387 175.052 174.700 -0.058 0.000 1.021 308 T CA 0.368 62.456 62.100 -0.020 0.000 0.957 308 T CB 0.261 69.120 68.868 -0.014 0.000 1.047 308 T HN -0.001 nan 8.240 nan 0.000 0.511 309 D N 0.135 120.472 120.400 -0.104 0.000 2.837 309 D HA -0.135 4.124 4.640 -0.635 0.000 0.195 309 D C 0.046 176.240 176.300 -0.176 0.000 1.033 309 D CA 0.703 54.600 54.000 -0.172 0.000 1.021 309 D CB -1.803 38.925 40.800 -0.120 0.000 1.101 309 D HN 0.459 nan 8.370 nan 0.000 0.431 310 V N 1.284 121.117 119.914 -0.135 0.000 2.584 310 V HA 0.040 3.779 4.120 -0.635 0.000 0.303 310 V C 0.943 176.931 176.094 -0.177 0.000 1.035 310 V CA 0.332 62.552 62.300 -0.132 0.000 1.172 310 V CB 1.250 33.011 31.823 -0.104 0.000 0.896 310 V HN -0.025 nan 8.190 nan 0.000 0.486 311 V N 7.144 126.957 119.914 -0.168 0.000 2.459 311 V HA 0.527 4.266 4.120 -0.635 0.000 0.295 311 V C -0.074 175.917 176.094 -0.171 0.000 1.029 311 V CA -0.503 61.691 62.300 -0.176 0.000 0.874 311 V CB 1.664 33.395 31.823 -0.153 0.000 0.985 311 V HN 0.635 nan 8.190 nan 0.000 0.438 312 L N 3.364 124.454 121.223 -0.222 0.000 2.341 312 L HA 0.681 4.640 4.340 -0.635 0.000 0.267 312 L C -0.064 176.742 176.870 -0.107 0.000 1.009 312 L CA -0.463 54.213 54.840 -0.274 0.000 0.819 312 L CB 2.537 44.163 42.059 -0.722 0.000 1.323 312 L HN 0.541 nan 8.230 nan 0.000 0.425 313 T N -0.047 114.542 114.554 0.060 0.000 2.758 313 T HA 0.211 4.180 4.350 -0.635 0.000 0.285 313 T C -0.745 174.190 174.700 0.391 0.000 0.981 313 T CA -0.481 61.734 62.100 0.191 0.000 0.965 313 T CB 1.338 70.282 68.868 0.127 0.000 0.927 313 T HN 0.425 nan 8.240 nan 0.000 0.448 314 D N 2.244 122.875 120.400 0.386 0.000 2.232 314 D HA 0.217 4.476 4.640 -0.635 0.000 0.242 314 D C 0.835 177.319 176.300 0.307 0.000 1.093 314 D CA -0.345 53.847 54.000 0.321 0.000 0.845 314 D CB 1.574 42.538 40.800 0.273 0.000 1.124 314 D HN 0.624 nan 8.370 nan 0.000 0.467 315 T N 1.038 115.717 114.554 0.208 0.000 2.975 315 T HA -0.013 3.955 4.350 -0.635 0.000 0.257 315 T C 1.761 176.410 174.700 -0.085 0.000 1.003 315 T CA -0.266 61.897 62.100 0.105 0.000 0.932 315 T CB 0.144 69.080 68.868 0.114 0.000 1.087 315 T HN 0.248 nan 8.240 nan 0.000 0.512 316 L N 2.959 124.157 121.223 -0.042 0.000 2.201 316 L HA -0.005 3.954 4.340 -0.635 0.000 0.212 316 L C 2.556 179.254 176.870 -0.286 0.000 1.105 316 L CA 1.645 56.421 54.840 -0.106 0.000 0.775 316 L CB -0.812 41.238 42.059 -0.014 0.000 0.913 316 L HN 0.548 nan 8.230 nan 0.000 0.440 317 H N -0.823 117.887 119.070 -0.600 0.000 2.489 317 H HA -0.148 4.027 4.556 -0.636 0.000 0.295 317 H C 1.818 176.832 175.328 -0.523 0.000 1.082 317 H CA 1.488 56.876 56.048 -1.100 0.000 1.295 317 H CB -0.781 28.341 29.762 -1.066 0.000 1.380 317 H HN 0.445 nan 8.280 nan 0.000 0.548 318 L N 0.136 120.775 121.223 -0.973 0.000 2.456 318 L HA -0.079 3.880 4.340 -0.635 0.000 0.224 318 L C 1.627 178.300 176.870 -0.327 0.000 1.148 318 L CA 1.059 55.519 54.840 -0.632 0.000 0.825 318 L CB -0.192 41.524 42.059 -0.572 0.000 0.937 318 L HN 0.104 nan 8.230 nan 0.000 0.450 319 K N -0.134 120.107 120.400 -0.265 0.000 2.387 319 K HA 0.068 4.006 4.320 -0.635 0.000 0.198 319 K C 0.796 177.354 176.600 -0.070 0.000 1.022 319 K CA -0.123 56.084 56.287 -0.132 0.000 1.128 319 K CB 0.254 32.701 32.500 -0.089 0.000 0.853 319 K HN 0.213 nan 8.250 nan 0.000 0.523 320 S N -1.351 114.289 115.700 -0.100 0.000 2.572 320 S HA 0.088 4.177 4.470 -0.635 0.000 0.279 320 S C 0.867 175.473 174.600 0.009 0.000 1.341 320 S CA -0.149 58.059 58.200 0.013 0.000 1.043 320 S CB 1.620 64.832 63.200 0.019 0.000 0.887 320 S HN 0.112 nan 8.310 nan 0.000 0.516 321 T N 1.635 116.213 114.554 0.041 0.000 3.321 321 T HA 0.309 4.277 4.350 -0.635 0.000 0.251 321 T C 0.587 175.304 174.700 0.028 0.000 0.999 321 T CA -0.226 61.888 62.100 0.023 0.000 1.186 321 T CB -0.541 68.339 68.868 0.021 0.000 1.163 321 T HN 0.579 nan 8.240 nan 0.000 0.399 322 L N 2.295 123.538 121.223 0.033 0.000 2.456 322 L HA 0.353 4.312 4.340 -0.635 0.000 0.246 322 L C 0.578 177.470 176.870 0.038 0.000 1.238 322 L CA -0.560 54.297 54.840 0.029 0.000 0.826 322 L CB 0.122 42.194 42.059 0.021 0.000 1.150 322 L HN 0.299 nan 8.230 nan 0.000 0.514 323 E N -0.199 120.022 120.200 0.034 0.000 2.319 323 E HA 0.121 4.089 4.350 -0.635 0.000 0.268 323 E C 0.710 177.337 176.600 0.045 0.000 1.050 323 E CA 0.125 56.548 56.400 0.039 0.000 0.878 323 E CB 1.304 31.024 29.700 0.034 0.000 1.066 323 E HN 0.710 nan 8.360 nan 0.000 0.406 324 T N -1.693 112.893 114.554 0.052 0.000 3.035 324 T HA 0.169 4.138 4.350 -0.635 0.000 0.259 324 T C 1.349 176.079 174.700 0.049 0.000 1.078 324 T CA 0.626 62.758 62.100 0.054 0.000 1.132 324 T CB 0.113 69.021 68.868 0.066 0.000 0.900 324 T HN 0.709 nan 8.240 nan 0.000 0.480 325 G N 0.518 109.347 108.800 0.047 0.000 2.279 325 G HA2 -0.254 3.325 3.960 -0.635 0.000 0.223 325 G HA3 -0.254 3.325 3.960 -0.635 0.000 0.223 325 G C 0.360 175.288 174.900 0.047 0.000 1.015 325 G CA -0.211 44.917 45.100 0.046 0.000 0.621 325 G HN 0.771 nan 8.290 nan 0.000 0.506 326 C N 2.185 121.514 119.300 0.049 0.000 2.604 326 C HA 0.757 4.836 4.460 -0.635 0.000 0.396 326 C C 1.146 176.165 174.990 0.048 0.000 1.282 326 C CA 0.608 59.654 59.018 0.047 0.000 2.292 326 C CB 0.623 28.389 27.740 0.044 0.000 2.633 326 C HN 1.012 nan 8.230 nan 0.000 0.620 327 T N -1.339 113.247 114.554 0.053 0.000 2.858 327 T HA 0.389 4.357 4.350 -0.635 0.000 0.285 327 T C 0.483 175.208 174.700 0.042 0.000 1.052 327 T CA -0.479 61.658 62.100 0.061 0.000 1.009 327 T CB 1.051 69.977 68.868 0.097 0.000 1.241 327 T HN 0.528 nan 8.240 nan 0.000 0.542 328 E N -0.335 119.879 120.200 0.024 0.000 2.209 328 E HA -0.134 3.835 4.350 -0.635 0.000 0.196 328 E C 1.745 178.244 176.600 -0.169 0.000 0.993 328 E CA 1.539 57.893 56.400 -0.078 0.000 0.819 328 E CB -0.191 29.436 29.700 -0.122 0.000 0.745 328 E HN 0.607 nan 8.360 nan 0.000 0.477 329 H N -1.509 117.566 119.070 0.008 0.000 2.486 329 H HA 0.265 4.440 4.556 -0.636 0.000 0.287 329 H C 0.169 175.501 175.328 0.007 0.000 1.010 329 H CA 0.629 56.681 56.048 0.006 0.000 1.324 329 H CB 0.924 30.690 29.762 0.007 0.000 1.446 329 H HN 0.069 nan 8.280 nan 0.000 0.537 330 I N 0.559 121.198 120.570 0.114 0.000 2.571 330 I HA 0.096 3.885 4.170 -0.635 0.000 0.289 330 I C -0.670 175.476 176.117 0.048 0.000 1.115 330 I CA -0.603 60.740 61.300 0.071 0.000 1.045 330 I CB 2.819 40.860 38.000 0.069 0.000 1.238 330 I HN 0.007 nan 8.210 nan 0.000 0.424 331 C N 7.204 126.524 119.300 0.033 0.000 2.347 331 C HA 0.476 4.554 4.460 -0.635 0.000 0.353 331 C C 1.021 176.033 174.990 0.037 0.000 1.273 331 C CA -0.342 58.693 59.018 0.029 0.000 1.861 331 C CB 0.004 27.752 27.740 0.014 0.000 2.420 331 C HN 0.872 nan 8.230 nan 0.000 0.542 332 M N 4.950 124.577 119.600 0.045 0.000 2.655 332 M HA 0.179 4.278 4.480 -0.635 0.000 0.311 332 M C 1.838 178.179 176.300 0.068 0.000 1.229 332 M CA 0.080 55.412 55.300 0.054 0.000 0.972 332 M CB 0.095 32.728 32.600 0.054 0.000 1.366 332 M HN 1.038 nan 8.290 nan 0.000 0.500 333 G N 0.979 109.817 108.800 0.064 0.000 2.499 333 G HA2 -0.208 3.371 3.960 -0.635 0.000 0.221 333 G HA3 -0.208 3.371 3.960 -0.635 0.000 0.221 333 G C 1.314 176.290 174.900 0.126 0.000 1.109 333 G CA 1.422 46.573 45.100 0.085 0.000 0.749 333 G HN 0.579 nan 8.290 nan 0.000 0.568 334 S N -0.377 115.390 115.700 0.113 0.000 2.575 334 S HA 0.414 4.503 4.470 -0.635 0.000 0.237 334 S C 0.422 175.105 174.600 0.138 0.000 0.975 334 S CA -0.681 57.603 58.200 0.141 0.000 0.960 334 S CB 0.151 63.412 63.200 0.103 0.000 0.822 334 S HN 0.016 nan 8.310 nan 0.000 0.472 335 I N 2.738 123.383 120.570 0.125 0.000 2.371 335 I HA 0.263 4.052 4.170 -0.635 0.000 0.290 335 I C 1.410 177.623 176.117 0.159 0.000 1.028 335 I CA -0.426 60.943 61.300 0.115 0.000 1.345 335 I CB 0.674 38.723 38.000 0.082 0.000 1.407 335 I HN 0.211 nan 8.210 nan 0.000 0.501 336 M N 6.325 126.030 119.600 0.174 0.000 2.159 336 M HA -0.028 4.071 4.480 -0.635 0.000 0.263 336 M C 0.754 177.150 176.300 0.161 0.000 1.063 336 M CA 1.602 57.048 55.300 0.243 0.000 1.110 336 M CB -0.526 32.212 32.600 0.231 0.000 1.374 336 M HN 0.399 nan 8.290 nan 0.000 0.411 337 L N 1.153 122.422 121.223 0.077 0.000 2.457 337 L HA 0.366 4.324 4.340 -0.635 0.000 0.252 337 L C -2.091 174.818 176.870 0.065 0.000 1.132 337 L CA -1.369 53.508 54.840 0.061 0.000 0.938 337 L CB 0.254 42.288 42.059 -0.041 0.000 1.246 337 L HN 0.035 nan 8.230 nan 0.000 0.476 351 K N 0.540 120.969 120.400 0.048 0.000 2.147 351 K HA -0.098 3.841 4.320 -0.635 0.000 0.205 351 K C 1.405 178.050 176.600 0.075 0.000 1.049 351 K CA 1.337 57.661 56.287 0.062 0.000 0.936 351 K CB -0.017 32.507 32.500 0.040 0.000 0.722 351 K HN 0.522 nan 8.250 nan 0.000 0.446 352 D N 1.410 121.844 120.400 0.056 0.000 2.092 352 D HA -0.186 4.073 4.640 -0.635 0.000 0.193 352 D C 2.010 178.353 176.300 0.072 0.000 0.994 352 D CA 1.493 55.529 54.000 0.059 0.000 0.828 352 D CB -0.008 40.815 40.800 0.039 0.000 0.963 352 D HN 0.353 nan 8.370 nan 0.000 0.450 353 Q N -0.007 119.829 119.800 0.060 0.000 2.119 353 Q HA -0.102 3.857 4.340 -0.635 0.000 0.201 353 Q C 2.212 178.253 176.000 0.068 0.000 0.972 353 Q CA 0.537 56.373 55.803 0.054 0.000 0.847 353 Q CB -0.041 28.721 28.738 0.040 0.000 0.903 353 Q HN 0.155 nan 8.270 nan 0.000 0.433 354 L N -0.070 121.208 121.223 0.091 0.000 2.072 354 L HA -0.075 3.884 4.340 -0.635 0.000 0.205 354 L C 1.996 178.938 176.870 0.120 0.000 1.079 354 L CA 1.471 56.379 54.840 0.114 0.000 0.752 354 L CB -0.538 41.606 42.059 0.142 0.000 0.906 354 L HN 0.127 nan 8.230 nan 0.000 0.436 355 F N 1.102 121.052 119.950 0.001 0.000 2.126 355 F HA -0.092 4.053 4.527 -0.636 0.000 0.299 355 F C -0.584 175.208 175.800 -0.014 0.000 1.096 355 F CA 1.354 59.333 58.000 -0.036 0.000 1.255 355 F CB -1.607 37.363 39.000 -0.050 0.000 0.997 355 F HN 0.166 nan 8.300 nan 0.000 0.479 356 P HA -0.181 nan 4.420 nan 0.000 0.215 356 P C 2.091 179.298 177.300 -0.155 0.000 1.153 356 P CA 1.752 64.762 63.100 -0.150 0.000 0.853 356 P CB -0.121 31.569 31.700 -0.017 0.000 0.788 357 L N -1.091 120.092 121.223 -0.068 0.000 2.046 357 L HA -0.182 3.776 4.340 -0.635 0.000 0.208 357 L C 2.525 179.398 176.870 0.005 0.000 1.077 357 L CA 1.641 56.476 54.840 -0.007 0.000 0.747 357 L CB -1.263 40.815 42.059 0.032 0.000 0.896 357 L HN -0.052 nan 8.230 nan 0.000 0.432 358 A N 0.208 122.982 122.820 -0.077 0.000 1.865 358 A HA -0.281 3.658 4.320 -0.635 0.000 0.217 358 A C 2.396 179.880 177.584 -0.167 0.000 1.191 358 A CA 2.159 54.135 52.037 -0.102 0.000 0.623 358 A CB -0.524 18.232 19.000 -0.406 0.000 0.826 358 A HN 0.338 nan 8.150 nan 0.000 0.444 359 K N -0.342 119.760 120.400 -0.496 0.000 2.032 359 K HA -0.229 3.710 4.320 -0.635 0.000 0.209 359 K C 2.138 178.676 176.600 -0.103 0.000 1.048 359 K CA 1.761 57.800 56.287 -0.413 0.000 0.927 359 K CB -0.225 31.890 32.500 -0.642 0.000 0.712 359 K HN 0.614 nan 8.250 nan 0.000 0.441 360 E N -0.281 119.885 120.200 -0.057 0.000 2.070 360 E HA -0.242 3.726 4.350 -0.635 0.000 0.197 360 E C 1.920 178.590 176.600 0.118 0.000 1.004 360 E CA 1.602 58.027 56.400 0.041 0.000 0.805 360 E CB -0.234 29.492 29.700 0.044 0.000 0.744 360 E HN 0.387 nan 8.360 nan 0.000 0.451 361 F N 1.195 121.161 119.950 0.027 0.000 2.102 361 F HA -0.147 3.999 4.527 -0.634 0.000 0.298 361 F C 2.039 177.905 175.800 0.111 0.000 1.105 361 F CA 1.329 59.379 58.000 0.083 0.000 1.239 361 F CB -0.301 38.760 39.000 0.102 0.000 0.991 361 F HN -0.013 nan 8.300 nan 0.000 0.474 362 L N -0.042 121.174 121.223 -0.012 0.000 2.093 362 L HA -0.198 3.761 4.340 -0.635 0.000 0.208 362 L C 2.154 179.059 176.870 0.057 0.000 1.085 362 L CA 1.246 56.078 54.840 -0.013 0.000 0.755 362 L CB -0.865 41.297 42.059 0.173 0.000 0.904 362 L HN 0.076 nan 8.230 nan 0.000 0.435 363 D N 0.048 120.515 120.400 0.111 0.000 2.104 363 D HA -0.250 4.008 4.640 -0.635 0.000 0.194 363 D C 2.245 178.601 176.300 0.093 0.000 0.994 363 D CA 1.699 55.820 54.000 0.202 0.000 0.830 363 D CB -0.240 40.752 40.800 0.319 0.000 0.959 363 D HN 0.527 nan 8.370 nan 0.000 0.452 364 Q N -0.589 119.196 119.800 -0.026 0.000 2.119 364 Q HA -0.222 3.737 4.340 -0.635 0.000 0.201 364 Q C 2.244 178.051 176.000 -0.321 0.000 0.972 364 Q CA 1.036 56.780 55.803 -0.099 0.000 0.847 364 Q CB -0.753 27.972 28.738 -0.021 0.000 0.903 364 Q HN 0.369 nan 8.270 nan 0.000 0.433 365 Y N 0.747 120.597 120.300 -0.750 0.000 2.097 365 Y HA -0.301 3.868 4.550 -0.634 0.000 0.282 365 Y C 1.700 177.127 175.900 -0.787 0.000 1.152 365 Y CA 1.872 59.269 58.100 -1.173 0.000 1.136 365 Y CB -0.586 37.107 38.460 -1.279 0.000 0.975 365 Y HN 0.127 nan 8.280 nan 0.000 0.498 366 Y N -0.951 118.978 120.300 -0.618 0.000 2.293 366 Y HA -0.193 3.976 4.550 -0.635 0.000 0.291 366 Y C 3.053 178.703 175.900 -0.417 0.000 1.137 366 Y CA 1.692 59.411 58.100 -0.635 0.000 1.202 366 Y CB -0.670 37.259 38.460 -0.886 0.000 0.990 366 Y HN 0.185 nan 8.280 nan 0.000 0.537 367 S N -0.587 115.041 115.700 -0.118 0.000 2.368 367 S HA -0.209 3.879 4.470 -0.635 0.000 0.225 367 S C 2.365 176.859 174.600 -0.178 0.000 1.030 367 S CA 1.517 59.681 58.200 -0.060 0.000 0.999 367 S CB -0.621 62.533 63.200 -0.077 0.000 0.844 367 S HN 0.611 nan 8.310 nan 0.000 0.459 368 S N 1.737 117.257 115.700 -0.301 0.000 2.419 368 S HA -0.061 4.028 4.470 -0.635 0.000 0.233 368 S C 1.572 176.008 174.600 -0.273 0.000 1.016 368 S CA 1.099 59.153 58.200 -0.244 0.000 0.974 368 S CB -0.879 62.172 63.200 -0.248 0.000 0.786 368 S HN 0.785 nan 8.310 nan 0.000 0.492 369 I N -2.398 117.903 120.570 -0.447 0.000 3.891 369 I HA 0.458 4.246 4.170 -0.635 0.000 0.331 369 I C -0.038 175.960 176.117 -0.198 0.000 1.406 369 I CA -0.711 60.380 61.300 -0.349 0.000 1.139 369 I CB -0.555 37.128 38.000 -0.527 0.000 1.056 369 I HN -0.008 nan 8.210 nan 0.000 0.399 370 K N 1.719 122.035 120.400 -0.140 0.000 3.096 370 K HA -0.166 3.773 4.320 -0.635 0.000 0.266 370 K C 0.235 176.830 176.600 -0.007 0.000 1.043 370 K CA 0.603 56.858 56.287 -0.053 0.000 0.758 370 K CB -1.365 31.111 32.500 -0.041 0.000 1.260 370 K HN 0.591 nan 8.250 nan 0.000 0.481 371 R N 0.134 120.643 120.500 0.016 0.000 2.642 371 R HA 0.135 4.093 4.340 -0.635 0.000 0.435 371 R C -0.356 176.014 176.300 0.117 0.000 1.046 371 R CA -0.463 55.688 56.100 0.085 0.000 1.103 371 R CB 0.332 30.716 30.300 0.139 0.000 1.425 371 R HN 0.144 nan 8.270 nan 0.000 0.586 372 F N 1.036 120.968 119.950 -0.029 0.000 2.578 372 F HA 0.172 4.318 4.527 -0.636 0.000 0.376 372 F C 1.448 177.342 175.800 0.157 0.000 1.085 372 F CA 1.901 59.905 58.000 0.007 0.000 1.260 372 F CB 0.791 39.776 39.000 -0.026 0.000 1.095 372 F HN 0.447 nan 8.300 nan 0.000 0.573 373 G N 3.068 111.805 108.800 -0.104 0.000 2.179 373 G HA2 -0.304 3.275 3.960 -0.635 0.000 0.260 373 G HA3 -0.304 3.275 3.960 -0.635 0.000 0.260 373 G C 0.329 175.171 174.900 -0.096 0.000 0.977 373 G CA 0.352 45.348 45.100 -0.174 0.000 0.641 373 G HN 1.177 nan 8.290 nan 0.000 0.533 374 S N -0.455 115.226 115.700 -0.032 0.000 2.600 374 S HA 0.478 4.567 4.470 -0.635 0.000 0.265 374 S C 1.380 175.923 174.600 -0.095 0.000 1.325 374 S CA 0.655 58.833 58.200 -0.036 0.000 1.002 374 S CB 1.732 64.939 63.200 0.012 0.000 0.921 374 S HN 0.480 nan 8.310 nan 0.000 0.554 375 K N 1.013 121.372 120.400 -0.068 0.000 2.020 375 K HA -0.175 3.764 4.320 -0.635 0.000 0.212 375 K C 2.370 178.910 176.600 -0.099 0.000 1.050 375 K CA 1.537 57.775 56.287 -0.081 0.000 0.929 375 K CB -0.981 31.492 32.500 -0.045 0.000 0.714 375 K HN 0.787 nan 8.250 nan 0.000 0.443 376 A N 0.619 123.404 122.820 -0.058 0.000 1.917 376 A HA -0.273 3.665 4.320 -0.635 0.000 0.219 376 A C 2.050 179.481 177.584 -0.254 0.000 1.182 376 A CA 2.007 54.022 52.037 -0.038 0.000 0.633 376 A CB -1.081 17.982 19.000 0.105 0.000 0.819 376 A HN 0.647 nan 8.150 nan 0.000 0.448 377 H N -1.320 117.341 119.070 -0.682 0.000 2.265 377 H HA -0.174 4.001 4.556 -0.635 0.000 0.295 377 H C 2.106 177.067 175.328 -0.612 0.000 1.084 377 H CA 1.759 57.090 56.048 -1.196 0.000 1.261 377 H CB -0.086 29.123 29.762 -0.922 0.000 1.360 377 H HN 0.345 nan 8.280 nan 0.000 0.487 378 M N 0.885 120.220 119.600 -0.443 0.000 2.117 378 M HA -0.157 3.942 4.480 -0.635 0.000 0.262 378 M C 1.786 177.960 176.300 -0.209 0.000 1.065 378 M CA 1.175 56.257 55.300 -0.364 0.000 1.114 378 M CB -0.909 31.525 32.600 -0.278 0.000 1.361 378 M HN 0.341 nan 8.290 nan 0.000 0.408 379 D N -0.174 120.134 120.400 -0.154 0.000 2.123 379 D HA -0.176 4.082 4.640 -0.635 0.000 0.196 379 D C 2.099 178.368 176.300 -0.053 0.000 0.992 379 D CA 1.296 55.246 54.000 -0.083 0.000 0.833 379 D CB -0.315 40.455 40.800 -0.050 0.000 0.954 379 D HN 0.281 nan 8.370 nan 0.000 0.455 380 R N 0.283 120.747 120.500 -0.060 0.000 2.075 380 R HA -0.079 3.880 4.340 -0.635 0.000 0.232 380 R C 2.091 178.409 176.300 0.029 0.000 1.126 380 R CA 0.779 56.895 56.100 0.027 0.000 0.963 380 R CB -0.709 29.661 30.300 0.117 0.000 0.858 380 R HN 0.052 nan 8.270 nan 0.000 0.435 381 L N 1.029 122.237 121.223 -0.025 0.000 2.046 381 L HA -0.108 3.851 4.340 -0.635 0.000 0.208 381 L C 2.221 179.144 176.870 0.088 0.000 1.077 381 L CA 2.098 56.965 54.840 0.046 0.000 0.747 381 L CB -0.798 41.231 42.059 -0.050 0.000 0.896 381 L HN 0.322 nan 8.230 nan 0.000 0.432 382 E N -0.278 119.914 120.200 -0.013 0.000 2.051 382 E HA -0.258 3.711 4.350 -0.635 0.000 0.192 382 E C 2.162 178.738 176.600 -0.041 0.000 0.991 382 E CA 1.602 57.971 56.400 -0.053 0.000 0.799 382 E CB -0.187 29.472 29.700 -0.069 0.000 0.748 382 E HN 0.513 nan 8.360 nan 0.000 0.449 383 E N -0.580 119.615 120.200 -0.009 0.000 2.070 383 E HA -0.205 3.763 4.350 -0.635 0.000 0.197 383 E C 2.001 178.613 176.600 0.021 0.000 1.004 383 E CA 1.775 58.182 56.400 0.012 0.000 0.805 383 E CB -0.029 29.694 29.700 0.040 0.000 0.744 383 E HN 0.206 nan 8.360 nan 0.000 0.451 384 V N 1.287 121.220 119.914 0.033 0.000 2.307 384 V HA -0.233 3.506 4.120 -0.635 0.000 0.245 384 V C 2.244 178.335 176.094 -0.006 0.000 1.045 384 V CA 1.856 64.152 62.300 -0.008 0.000 1.024 384 V CB -0.768 30.970 31.823 -0.142 0.000 0.651 384 V HN 0.338 nan 8.190 nan 0.000 0.449 385 N N 0.614 119.297 118.700 -0.028 0.000 2.037 385 N HA -0.220 4.138 4.740 -0.635 0.000 0.196 385 N C 1.810 177.193 175.510 -0.211 0.000 1.034 385 N CA 1.808 54.634 53.050 -0.373 0.000 0.861 385 N CB -0.240 37.839 38.487 -0.681 0.000 1.039 385 N HN 0.443 nan 8.380 nan 0.000 0.427 386 K N 0.136 120.460 120.400 -0.127 0.000 2.103 386 K HA -0.164 3.774 4.320 -0.635 0.000 0.207 386 K C 1.957 178.537 176.600 -0.032 0.000 1.048 386 K CA 1.237 57.478 56.287 -0.077 0.000 0.930 386 K CB -0.140 32.330 32.500 -0.050 0.000 0.716 386 K HN 0.406 nan 8.250 nan 0.000 0.444 387 E N 0.989 121.191 120.200 0.004 0.000 2.072 387 E HA -0.133 3.836 4.350 -0.635 0.000 0.190 387 E C 1.979 178.617 176.600 0.063 0.000 0.982 387 E CA 0.694 57.125 56.400 0.051 0.000 0.803 387 E CB 0.064 29.828 29.700 0.108 0.000 0.755 387 E HN 0.212 nan 8.360 nan 0.000 0.453 388 I N 1.250 121.857 120.570 0.061 0.000 2.179 388 I HA -0.249 3.540 4.170 -0.635 0.000 0.242 388 I C 2.502 178.633 176.117 0.024 0.000 1.088 388 I CA 0.953 62.298 61.300 0.075 0.000 1.357 388 I CB -0.297 37.757 38.000 0.090 0.000 1.051 388 I HN 0.124 nan 8.210 nan 0.000 0.409 389 E N 0.441 120.625 120.200 -0.026 0.000 2.086 389 E HA -0.277 3.692 4.350 -0.635 0.000 0.200 389 E C 2.335 178.926 176.600 -0.015 0.000 1.012 389 E CA 2.108 58.485 56.400 -0.039 0.000 0.812 389 E CB -0.288 29.366 29.700 -0.076 0.000 0.743 389 E HN 0.459 nan 8.360 nan 0.000 0.453 390 S N -0.405 115.291 115.700 -0.006 0.000 2.404 390 S HA -0.067 4.022 4.470 -0.635 0.000 0.223 390 S C 2.064 176.672 174.600 0.013 0.000 1.040 390 S CA 1.706 59.906 58.200 0.001 0.000 0.957 390 S CB -0.059 63.142 63.200 0.000 0.000 0.826 390 S HN 0.346 nan 8.310 nan 0.000 0.491 391 T N -1.684 112.886 114.554 0.027 0.000 3.014 391 T HA 0.234 4.203 4.350 -0.635 0.000 0.250 391 T C 1.275 175.996 174.700 0.036 0.000 1.060 391 T CA 1.252 63.371 62.100 0.032 0.000 1.040 391 T CB -0.133 68.760 68.868 0.042 0.000 0.971 391 T HN 1.315 nan 8.240 nan 0.000 0.497 392 S N -1.073 114.654 115.700 0.045 0.000 2.691 392 S HA -0.201 3.887 4.470 -0.635 0.000 0.262 392 S C 0.311 174.957 174.600 0.078 0.000 1.284 392 S CA 1.516 59.747 58.200 0.051 0.000 1.372 392 S CB -2.558 60.662 63.200 0.034 0.000 1.693 392 S HN 1.018 nan 8.310 nan 0.000 0.647 393 T N -0.014 114.597 114.554 0.094 0.000 2.626 393 T HA 0.767 4.736 4.350 -0.635 0.000 0.279 393 T C -1.402 173.445 174.700 0.245 0.000 0.983 393 T CA -0.002 62.176 62.100 0.130 0.000 1.059 393 T CB 1.456 70.334 68.868 0.015 0.000 1.396 393 T HN 1.357 nan 8.240 nan 0.000 0.519 394 Y N -0.790 119.519 120.300 0.015 0.000 2.689 394 Y HA 0.782 4.952 4.550 -0.633 0.000 0.333 394 Y C -1.526 174.390 175.900 0.026 0.000 1.208 394 Y CA -1.262 56.858 58.100 0.033 0.000 1.055 394 Y CB 1.037 39.536 38.460 0.066 0.000 1.304 394 Y HN 0.326 nan 8.280 nan 0.000 0.455 395 Q N 2.307 122.130 119.800 0.037 0.000 2.316 395 Q HA 0.476 4.435 4.340 -0.635 0.000 0.264 395 Q C -1.046 174.971 176.000 0.028 0.000 0.987 395 Q CA -0.802 54.971 55.803 -0.050 0.000 0.852 395 Q CB 2.909 31.658 28.738 0.019 0.000 1.287 395 Q HN 0.795 nan 8.270 nan 0.000 0.448 396 L N 2.273 123.473 121.223 -0.039 0.000 2.397 396 L HA 0.213 4.172 4.340 -0.635 0.000 0.271 396 L C 0.812 177.708 176.870 0.043 0.000 1.148 396 L CA -0.467 54.401 54.840 0.047 0.000 0.825 396 L CB 0.331 42.394 42.059 0.007 0.000 1.117 396 L HN 0.198 nan 8.230 nan 0.000 0.456 397 K N 1.705 122.133 120.400 0.047 0.000 2.380 397 K HA -0.008 3.931 4.320 -0.635 0.000 0.267 397 K C 0.489 177.075 176.600 -0.023 0.000 0.990 397 K CA -0.207 56.086 56.287 0.009 0.000 0.946 397 K CB 0.562 33.056 32.500 -0.010 0.000 0.937 397 K HN 0.473 nan 8.250 nan 0.000 0.491 398 D N 0.839 121.228 120.400 -0.018 0.000 2.133 398 D HA -0.161 4.098 4.640 -0.635 0.000 0.195 398 D C 1.710 177.993 176.300 -0.027 0.000 0.997 398 D CA 2.135 56.118 54.000 -0.028 0.000 0.840 398 D CB -0.279 40.511 40.800 -0.015 0.000 0.947 398 D HN 0.734 nan 8.370 nan 0.000 0.452 399 T N -1.021 113.517 114.554 -0.027 0.000 2.788 399 T HA -0.149 3.820 4.350 -0.635 0.000 0.268 399 T C 1.807 176.467 174.700 -0.067 0.000 1.044 399 T CA 1.208 63.305 62.100 -0.005 0.000 1.139 399 T CB -0.376 68.509 68.868 0.028 0.000 0.867 399 T HN 0.233 nan 8.240 nan 0.000 0.454 400 E N 0.790 120.855 120.200 -0.224 0.000 2.072 400 E HA 0.047 4.015 4.350 -0.635 0.000 0.190 400 E C 2.103 178.777 176.600 0.123 0.000 0.982 400 E CA 0.748 57.037 56.400 -0.184 0.000 0.803 400 E CB -0.290 29.346 29.700 -0.106 0.000 0.755 400 E HN 0.296 nan 8.360 nan 0.000 0.453 401 L N 1.172 122.396 121.223 0.001 0.000 1.989 401 L HA -0.200 3.759 4.340 -0.635 0.000 0.211 401 L C 2.080 178.929 176.870 -0.035 0.000 1.071 401 L CA 1.629 56.421 54.840 -0.080 0.000 0.749 401 L CB -0.231 41.740 42.059 -0.147 0.000 0.890 401 L HN 0.113 nan 8.230 nan 0.000 0.431 402 I N -1.858 118.722 120.570 0.017 0.000 2.179 402 I HA -0.350 3.439 4.170 -0.635 0.000 0.242 402 I C 2.390 178.610 176.117 0.170 0.000 1.088 402 I CA 1.801 63.131 61.300 0.050 0.000 1.357 402 I CB -0.557 37.471 38.000 0.045 0.000 1.051 402 I HN 0.357 nan 8.210 nan 0.000 0.409 403 Y N 1.742 122.137 120.300 0.157 0.000 2.128 403 Y HA -0.246 3.923 4.550 -0.636 0.000 0.284 403 Y C 2.412 178.519 175.900 0.345 0.000 1.154 403 Y CA 1.783 60.061 58.100 0.297 0.000 1.149 403 Y CB -0.861 37.782 38.460 0.304 0.000 0.976 403 Y HN 0.100 nan 8.280 nan 0.000 0.505 404 G N -0.088 108.931 108.800 0.365 0.000 2.459 404 G HA2 -0.317 3.262 3.960 -0.635 0.000 0.217 404 G HA3 -0.317 3.262 3.960 -0.635 0.000 0.217 404 G C 1.817 176.690 174.900 -0.044 0.000 1.183 404 G CA 1.286 46.485 45.100 0.165 0.000 0.776 404 G HN 0.645 nan 8.290 nan 0.000 0.552 405 A N 0.695 123.475 122.820 -0.067 0.000 1.902 405 A HA -0.009 3.930 4.320 -0.635 0.000 0.217 405 A C 2.315 179.919 177.584 0.032 0.000 1.181 405 A CA 2.017 53.997 52.037 -0.095 0.000 0.623 405 A CB -0.374 18.577 19.000 -0.082 0.000 0.818 405 A HN 0.388 nan 8.150 nan 0.000 0.443 406 K N -1.403 119.066 120.400 0.115 0.000 2.097 406 K HA -0.167 3.772 4.320 -0.635 0.000 0.206 406 K C 1.903 178.547 176.600 0.073 0.000 1.049 406 K CA 1.718 58.142 56.287 0.228 0.000 0.933 406 K CB -0.282 32.392 32.500 0.290 0.000 0.717 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.237 118.741 119.070 -0.153 0.000 2.470 407 H HA 0.073 4.248 4.556 -0.636 0.000 0.289 407 H C 1.848 177.025 175.328 -0.252 0.000 1.033 407 H CA 1.061 56.909 56.048 -0.333 0.000 1.331 407 H CB -0.004 29.450 29.762 -0.513 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.545 408 A N 0.287 123.001 122.820 -0.177 0.000 1.972 408 A HA -0.195 3.744 4.320 -0.635 0.000 0.219 408 A C 1.991 179.525 177.584 -0.083 0.000 1.169 408 A CA 1.419 53.230 52.037 -0.377 0.000 0.635 408 A CB -0.810 17.580 19.000 -1.017 0.000 0.810 408 A HN 0.604 nan 8.150 nan 0.000 0.446 409 W N 0.779 122.033 121.300 -0.077 0.000 2.407 409 W HA -0.045 4.236 4.660 -0.632 0.000 0.305 409 W C 2.267 178.729 176.519 -0.094 0.000 1.196 409 W CA 1.228 58.599 57.345 0.042 0.000 1.311 409 W CB -0.688 28.803 29.460 0.052 0.000 1.135 409 W HN 0.336 nan 8.180 nan 0.000 0.514 410 R N 0.360 120.719 120.500 -0.235 0.000 2.117 410 R HA -0.214 3.745 4.340 -0.635 0.000 0.243 410 R C 1.446 177.538 176.300 -0.348 0.000 1.143 410 R CA 1.928 57.652 56.100 -0.626 0.000 0.968 410 R CB -0.518 28.973 30.300 -1.349 0.000 0.863 410 R HN 0.108 nan 8.270 nan 0.000 0.444 411 N N 0.033 118.603 118.700 -0.217 0.000 2.412 411 N HA 0.029 4.388 4.740 -0.635 0.000 0.184 411 N C -0.399 175.058 175.510 -0.087 0.000 1.101 411 N CA 0.601 53.560 53.050 -0.150 0.000 0.881 411 N CB 0.526 38.938 38.487 -0.125 0.000 0.969 411 N HN 0.156 nan 8.380 nan 0.000 0.459 412 A N 1.087 123.907 122.820 0.001 0.000 2.639 412 A HA 0.142 4.081 4.320 -0.635 0.000 0.295 412 A C 1.424 178.994 177.584 -0.024 0.000 1.443 412 A CA -0.132 51.919 52.037 0.023 0.000 1.117 412 A CB -0.346 18.735 19.000 0.135 0.000 1.098 412 A HN 0.276 nan 8.150 nan 0.000 0.552 413 S N 2.496 118.139 115.700 -0.095 0.000 2.469 413 S HA -0.144 3.945 4.470 -0.635 0.000 0.238 413 S C 1.445 175.991 174.600 -0.090 0.000 0.998 413 S CA 1.050 59.192 58.200 -0.097 0.000 0.957 413 S CB -0.199 62.907 63.200 -0.157 0.000 0.764 413 S HN 0.753 nan 8.310 nan 0.000 0.514 414 R N -0.407 120.006 120.500 -0.145 0.000 2.317 414 R HA 0.268 4.226 4.340 -0.635 0.000 0.208 414 R C 0.126 176.420 176.300 -0.010 0.000 0.914 414 R CA 0.026 56.045 56.100 -0.135 0.000 1.060 414 R CB -0.053 29.953 30.300 -0.490 0.000 1.015 414 R HN 0.436 nan 8.270 nan 0.000 0.498 415 C N 0.477 119.770 119.300 -0.012 0.000 2.255 415 C HA 0.233 4.311 4.460 -0.635 0.000 0.326 415 C C 1.916 176.872 174.990 -0.057 0.000 1.258 415 C CA -0.722 58.321 59.018 0.041 0.000 1.676 415 C CB 0.631 28.477 27.740 0.176 0.000 2.314 415 C HN 0.274 nan 8.230 nan 0.000 0.509 416 V N 5.962 125.794 119.914 -0.136 0.000 3.217 416 V HA 0.144 3.883 4.120 -0.635 0.000 0.264 416 V C 1.851 177.988 176.094 0.072 0.000 1.135 416 V CA 2.341 64.467 62.300 -0.290 0.000 1.142 416 V CB -0.240 31.459 31.823 -0.208 0.000 0.754 416 V HN 1.083 nan 8.190 nan 0.000 0.484 417 G N -0.773 108.104 108.800 0.129 0.000 3.314 417 G HA2 0.022 3.600 3.960 -0.635 0.000 0.238 417 G HA3 0.022 3.600 3.960 -0.635 0.000 0.238 417 G C 1.299 176.267 174.900 0.114 0.000 1.184 417 G CA -0.310 44.884 45.100 0.157 0.000 0.806 417 G HN 0.447 nan 8.290 nan 0.000 0.536 418 R N -0.232 120.274 120.500 0.010 0.000 2.323 418 R HA 0.228 4.186 4.340 -0.635 0.000 0.198 418 R C 1.968 177.768 176.300 -0.833 0.000 0.988 418 R CA -0.113 55.718 56.100 -0.447 0.000 1.041 418 R CB -0.100 30.046 30.300 -0.256 0.000 0.926 418 R HN 0.423 nan 8.270 nan 0.000 0.476 419 I N 0.997 121.193 120.570 -0.624 0.000 2.530 419 I HA -0.261 3.527 4.170 -0.635 0.000 0.257 419 I C 1.289 177.205 176.117 -0.335 0.000 1.179 419 I CA 1.303 62.309 61.300 -0.489 0.000 1.440 419 I CB 0.198 38.150 38.000 -0.082 0.000 1.087 419 I HN 0.201 nan 8.210 nan 0.000 0.440 420 Q N 0.410 119.978 119.800 -0.387 0.000 2.403 420 Q HA -0.091 3.867 4.340 -0.635 0.000 0.203 420 Q C 1.639 177.189 176.000 -0.749 0.000 0.932 420 Q CA 0.422 56.012 55.803 -0.355 0.000 0.945 420 Q CB -0.157 28.554 28.738 -0.045 0.000 1.045 420 Q HN 0.787 nan 8.270 nan 0.000 0.511 421 W N 1.023 121.659 121.300 -1.107 0.000 2.350 421 W HA -0.174 4.104 4.660 -0.637 0.000 0.289 421 W C 1.341 177.531 176.519 -0.548 0.000 1.215 421 W CA 1.467 57.983 57.345 -1.383 0.000 1.236 421 W CB -1.235 27.558 29.460 -1.111 0.000 1.130 421 W HN 0.144 nan 8.180 nan 0.000 0.541 422 S N 0.753 115.601 115.700 -1.421 0.000 2.522 422 S HA -0.004 4.085 4.470 -0.635 0.000 0.227 422 S C 1.396 175.712 174.600 -0.474 0.000 0.986 422 S CA 0.604 58.091 58.200 -1.187 0.000 0.929 422 S CB -0.436 61.849 63.200 -1.524 0.000 0.769 422 S HN 0.331 nan 8.310 nan 0.000 0.529 423 K N 0.747 120.965 120.400 -0.304 0.000 2.417 423 K HA 0.302 4.241 4.320 -0.635 0.000 0.196 423 K C -0.164 176.470 176.600 0.057 0.000 1.023 423 K CA -0.358 55.876 56.287 -0.089 0.000 1.122 423 K CB -0.088 32.393 32.500 -0.032 0.000 0.850 423 K HN 0.282 nan 8.250 nan 0.000 0.521 424 L N 2.170 123.471 121.223 0.129 0.000 2.513 424 L HA -0.039 3.920 4.340 -0.635 0.000 0.272 424 L C -0.017 176.845 176.870 -0.014 0.000 1.187 424 L CA 0.429 55.374 54.840 0.176 0.000 0.895 424 L CB 0.373 42.614 42.059 0.303 0.000 1.147 424 L HN 0.044 nan 8.230 nan 0.000 0.483 425 Q N 3.786 123.523 119.800 -0.105 0.000 2.314 425 Q HA 0.407 4.366 4.340 -0.635 0.000 0.257 425 Q C -1.361 174.286 176.000 -0.587 0.000 0.975 425 Q CA -0.149 55.428 55.803 -0.378 0.000 0.933 425 Q CB 1.003 29.440 28.738 -0.501 0.000 1.195 425 Q HN 0.523 nan 8.270 nan 0.000 0.426 426 V N 6.085 125.679 119.914 -0.534 0.000 2.370 426 V HA 0.420 4.159 4.120 -0.635 0.000 0.279 426 V C -0.729 175.024 176.094 -0.568 0.000 1.029 426 V CA -0.544 61.492 62.300 -0.440 0.000 0.870 426 V CB 0.517 32.205 31.823 -0.225 0.000 0.984 426 V HN 0.636 nan 8.190 nan 0.000 0.451 427 F N 2.654 122.476 119.950 -0.212 0.000 2.385 427 F HA 0.381 4.531 4.527 -0.628 0.000 0.360 427 F C 0.430 176.073 175.800 -0.261 0.000 1.122 427 F CA -1.143 56.733 58.000 -0.206 0.000 1.090 427 F CB 1.072 39.962 39.000 -0.184 0.000 1.150 427 F HN 0.421 nan 8.300 nan 0.000 0.472 428 D N 3.178 123.552 120.400 -0.043 0.000 2.352 428 D HA 0.368 4.627 4.640 -0.635 0.000 0.245 428 D C 0.118 176.256 176.300 -0.271 0.000 1.224 428 D CA 0.093 53.994 54.000 -0.166 0.000 0.879 428 D CB 1.154 41.897 40.800 -0.095 0.000 1.057 428 D HN 0.612 nan 8.370 nan 0.000 0.491 429 A N 4.653 127.133 122.820 -0.566 0.000 2.713 429 A HA 0.166 4.105 4.320 -0.635 0.000 0.296 429 A C 1.529 178.825 177.584 -0.480 0.000 1.255 429 A CA -0.411 51.051 52.037 -0.958 0.000 0.955 429 A CB -0.014 17.902 19.000 -1.805 0.000 1.149 429 A HN 0.554 nan 8.150 nan 0.000 0.538 430 R N 0.438 120.781 120.500 -0.262 0.000 2.316 430 R HA -0.070 3.889 4.340 -0.635 0.000 0.202 430 R C 0.726 176.979 176.300 -0.079 0.000 1.029 430 R CA 1.165 57.177 56.100 -0.147 0.000 1.018 430 R CB 0.049 30.308 30.300 -0.068 0.000 0.888 430 R HN 0.665 nan 8.270 nan 0.000 0.471 431 D N -0.600 119.784 120.400 -0.027 0.000 2.340 431 D HA -0.065 4.194 4.640 -0.635 0.000 0.220 431 D C 0.409 176.787 176.300 0.130 0.000 1.039 431 D CA -0.228 53.810 54.000 0.063 0.000 0.866 431 D CB -0.456 40.405 40.800 0.101 0.000 0.913 431 D HN -0.011 nan 8.370 nan 0.000 0.523 432 C N 1.381 120.754 119.300 0.123 0.000 2.662 432 C HA 0.398 4.476 4.460 -0.635 0.000 0.420 432 C C 1.870 177.033 174.990 0.288 0.000 1.314 432 C CA 0.892 60.072 59.018 0.270 0.000 1.963 432 C CB -0.106 27.839 27.740 0.342 0.000 2.686 432 C HN 0.583 nan 8.230 nan 0.000 0.609 433 T N 0.389 115.151 114.554 0.347 0.000 2.969 433 T HA 0.260 4.229 4.350 -0.635 0.000 0.258 433 T C 0.347 175.227 174.700 0.301 0.000 0.962 433 T CA 0.610 62.932 62.100 0.369 0.000 0.903 433 T CB -0.109 68.895 68.868 0.227 0.000 1.177 433 T HN 0.873 nan 8.240 nan 0.000 0.511 434 T N -1.751 112.961 114.554 0.263 0.000 2.864 434 T HA 0.818 4.787 4.350 -0.635 0.000 0.289 434 T C 1.406 176.199 174.700 0.154 0.000 1.082 434 T CA -0.231 61.970 62.100 0.168 0.000 1.009 434 T CB 1.416 70.390 68.868 0.176 0.000 1.234 434 T HN 0.078 nan 8.240 nan 0.000 0.526 435 A N -0.169 122.723 122.820 0.120 0.000 1.930 435 A HA -0.003 3.936 4.320 -0.635 0.000 0.217 435 A C 2.014 179.577 177.584 -0.034 0.000 1.175 435 A CA 1.678 53.765 52.037 0.083 0.000 0.627 435 A CB -1.441 17.680 19.000 0.203 0.000 0.815 435 A HN 1.001 nan 8.150 nan 0.000 0.443 436 H N -0.700 118.432 119.070 0.103 0.000 2.389 436 H HA -0.002 5.369 4.556 1.358 0.000 0.299 436 H C 2.376 177.706 175.328 0.004 0.000 1.081 436 H CA 1.547 57.601 56.048 0.011 0.000 1.345 436 H CB -0.239 29.633 29.762 0.183 0.000 1.393 436 H HN 0.480 nan 8.280 nan 0.000 0.520 437 G N 0.227 109.149 108.800 0.204 0.000 2.476 437 G HA2 -0.313 3.266 3.960 -0.635 0.000 0.218 437 G HA3 -0.313 3.266 3.960 -0.635 0.000 0.218 437 G C 1.635 176.699 174.900 0.273 0.000 1.164 437 G CA 1.188 46.419 45.100 0.219 0.000 0.768 437 G HN 0.300 nan 8.290 nan 0.000 0.560 438 M N -0.533 119.170 119.600 0.171 0.000 2.106 438 M HA -0.020 4.079 4.480 -0.635 0.000 0.259 438 M C 2.343 178.692 176.300 0.082 0.000 1.068 438 M CA 1.486 56.823 55.300 0.062 0.000 1.100 438 M CB -0.453 31.958 32.600 -0.315 0.000 1.351 438 M HN 0.326 nan 8.290 nan 0.000 0.404 439 F N 1.213 120.954 119.950 -0.348 0.000 2.134 439 F HA -0.296 3.945 4.527 -0.475 0.000 0.299 439 F C 2.151 177.850 175.800 -0.168 0.000 1.097 439 F CA 1.929 59.662 58.000 -0.444 0.000 1.264 439 F CB -0.233 38.111 39.000 -1.092 0.000 1.001 439 F HN 0.180 nan 8.300 nan 0.000 0.479 440 N N -0.302 118.247 118.700 -0.252 0.000 2.084 440 N HA -0.267 4.091 4.740 -0.635 0.000 0.190 440 N C 1.800 177.163 175.510 -0.246 0.000 1.030 440 N CA 2.103 54.963 53.050 -0.317 0.000 0.849 440 N CB -0.817 37.553 38.487 -0.196 0.000 1.012 440 N HN 0.483 nan 8.380 nan 0.000 0.423 441 Y N 0.239 120.500 120.300 -0.066 0.000 2.165 441 Y HA -0.098 4.067 4.550 -0.643 0.000 0.286 441 Y C 2.154 178.016 175.900 -0.063 0.000 1.155 441 Y CA 1.177 59.252 58.100 -0.043 0.000 1.164 441 Y CB -0.082 38.455 38.460 0.127 0.000 0.978 441 Y HN 0.133 nan 8.280 nan 0.000 0.513 442 I N -1.680 118.973 120.570 0.139 0.000 2.286 442 I HA -0.314 3.474 4.170 -0.635 0.000 0.245 442 I C 2.249 178.319 176.117 -0.078 0.000 1.104 442 I CA 0.709 62.038 61.300 0.047 0.000 1.397 442 I CB -0.417 37.620 38.000 0.062 0.000 1.072 442 I HN 0.285 nan 8.210 nan 0.000 0.417 443 C N 0.796 119.944 119.300 -0.254 0.000 2.429 443 C HA -0.135 3.944 4.460 -0.635 0.000 0.277 443 C C 2.607 177.508 174.990 -0.149 0.000 1.262 443 C CA 0.811 59.668 59.018 -0.268 0.000 1.733 443 C CB -1.412 26.041 27.740 -0.477 0.000 2.010 443 C HN 0.548 nan 8.230 nan 0.000 0.483 444 N N -0.076 118.518 118.700 -0.175 0.000 2.166 444 N HA -0.134 4.225 4.740 -0.635 0.000 0.186 444 N C 1.447 176.877 175.510 -0.134 0.000 1.019 444 N CA 1.415 54.353 53.050 -0.185 0.000 0.856 444 N CB -0.808 37.493 38.487 -0.309 0.000 0.993 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.416 119.354 119.070 -0.220 0.000 2.293 445 H HA -0.020 4.155 4.556 -0.635 0.000 0.300 445 H C 1.869 177.247 175.328 0.084 0.000 1.082 445 H CA 1.600 57.607 56.048 -0.068 0.000 1.308 445 H CB 0.061 29.826 29.762 0.006 0.000 1.375 445 H HN -0.115 nan 8.280 nan 0.000 0.495 446 V N 1.134 121.208 119.914 0.267 0.000 2.282 446 V HA -0.306 3.432 4.120 -0.635 0.000 0.249 446 V C 2.516 178.699 176.094 0.148 0.000 1.057 446 V CA 2.394 64.799 62.300 0.175 0.000 1.032 446 V CB -0.580 31.267 31.823 0.041 0.000 0.645 446 V HN 0.454 nan 8.190 nan 0.000 0.447 447 K N -1.136 119.321 120.400 0.095 0.000 2.062 447 K HA -0.211 3.728 4.320 -0.635 0.000 0.205 447 K C 2.264 178.923 176.600 0.098 0.000 1.051 447 K CA 1.635 57.962 56.287 0.067 0.000 0.941 447 K CB -0.310 32.204 32.500 0.024 0.000 0.719 447 K HN 0.531 nan 8.250 nan 0.000 0.440 448 Y N 0.822 121.144 120.300 0.037 0.000 2.145 448 Y HA -0.200 3.968 4.550 -0.637 0.000 0.286 448 Y C 2.011 177.981 175.900 0.116 0.000 1.145 448 Y CA 1.867 60.017 58.100 0.083 0.000 1.148 448 Y CB -0.392 38.152 38.460 0.140 0.000 0.981 448 Y HN 0.151 nan 8.280 nan 0.000 0.507 449 A N -0.701 122.283 122.820 0.273 0.000 1.898 449 A HA -0.151 3.788 4.320 -0.635 0.000 0.216 449 A C 2.200 179.841 177.584 0.094 0.000 1.181 449 A CA 2.189 54.347 52.037 0.203 0.000 0.620 449 A CB -1.297 17.897 19.000 0.323 0.000 0.819 449 A HN 0.521 nan 8.150 nan 0.000 0.442 450 T N -0.284 114.326 114.554 0.095 0.000 2.701 450 T HA -0.115 3.854 4.350 -0.635 0.000 0.263 450 T C 1.117 175.822 174.700 0.009 0.000 1.040 450 T CA 1.421 63.563 62.100 0.070 0.000 1.147 450 T CB -0.401 68.509 68.868 0.071 0.000 0.865 450 T HN 0.657 nan 8.240 nan 0.000 0.426 451 N N 1.076 119.754 118.700 -0.037 0.000 2.727 451 N HA -0.230 4.128 4.740 -0.635 0.000 0.249 451 N C -0.341 175.140 175.510 -0.049 0.000 1.048 451 N CA 0.868 53.869 53.050 -0.083 0.000 0.714 451 N CB -1.563 36.830 38.487 -0.157 0.000 0.959 451 N HN 0.621 nan 8.380 nan 0.000 0.544 452 K N -2.921 117.464 120.400 -0.025 0.000 3.160 452 K HA -0.207 3.731 4.320 -0.635 0.000 0.280 452 K C 0.998 177.583 176.600 -0.026 0.000 1.154 452 K CA 1.008 57.282 56.287 -0.022 0.000 0.822 452 K CB -1.863 30.621 32.500 -0.028 0.000 1.239 452 K HN 1.035 nan 8.250 nan 0.000 0.489 453 G N 0.827 109.619 108.800 -0.014 0.000 2.232 453 G HA2 -0.322 3.257 3.960 -0.635 0.000 0.226 453 G HA3 -0.322 3.257 3.960 -0.635 0.000 0.226 453 G C -0.160 174.728 174.900 -0.020 0.000 0.996 453 G CA 0.167 45.259 45.100 -0.012 0.000 0.626 453 G HN 0.487 nan 8.290 nan 0.000 0.509 454 N N 1.402 120.077 118.700 -0.042 0.000 2.868 454 N HA 0.434 4.793 4.740 -0.635 0.000 0.252 454 N C 0.574 176.050 175.510 -0.057 0.000 1.130 454 N CA -0.481 52.525 53.050 -0.073 0.000 1.026 454 N CB -0.134 38.304 38.487 -0.081 0.000 1.335 454 N HN 0.343 nan 8.380 nan 0.000 0.516 455 L N 2.439 123.652 121.223 -0.015 0.000 2.456 455 L HA 0.256 4.215 4.340 -0.635 0.000 0.272 455 L C 0.551 177.533 176.870 0.187 0.000 1.189 455 L CA 0.066 54.976 54.840 0.118 0.000 0.846 455 L CB 0.494 42.723 42.059 0.282 0.000 1.111 455 L HN 0.372 nan 8.230 nan 0.000 0.475 456 R N 1.440 122.058 120.500 0.196 0.000 2.621 456 R HA 0.365 4.324 4.340 -0.635 0.000 0.292 456 R C -0.725 175.749 176.300 0.289 0.000 0.969 456 R CA -0.682 55.563 56.100 0.242 0.000 0.887 456 R CB 2.071 32.386 30.300 0.026 0.000 1.180 456 R HN 0.548 nan 8.270 nan 0.000 0.450 457 S N 1.351 117.225 115.700 0.290 0.000 2.549 457 S HA 0.422 4.511 4.470 -0.635 0.000 0.286 457 S C -0.266 174.388 174.600 0.090 0.000 1.314 457 S CA -0.113 58.147 58.200 0.099 0.000 1.062 457 S CB 1.053 64.286 63.200 0.055 0.000 0.865 457 S HN 0.685 nan 8.310 nan 0.000 0.498 458 A N 2.694 125.514 122.820 -0.000 0.000 2.606 458 A HA 0.818 4.757 4.320 -0.635 0.000 0.293 458 A C -1.232 176.315 177.584 -0.062 0.000 1.082 458 A CA -0.650 51.308 52.037 -0.132 0.000 0.685 458 A CB 1.167 20.028 19.000 -0.231 0.000 1.284 458 A HN 0.785 nan 8.150 nan 0.000 0.408 459 I N 0.349 120.871 120.570 -0.081 0.000 2.686 459 I HA 0.679 4.467 4.170 -0.635 0.000 0.295 459 I C -1.072 175.115 176.117 0.116 0.000 1.114 459 I CA -0.195 61.193 61.300 0.146 0.000 1.038 459 I CB 2.467 40.534 38.000 0.111 0.000 1.238 459 I HN 0.610 nan 8.210 nan 0.000 0.420 460 T N 7.633 122.315 114.554 0.212 0.000 2.812 460 T HA 0.561 4.530 4.350 -0.635 0.000 0.282 460 T C -0.435 174.079 174.700 -0.309 0.000 0.990 460 T CA -0.236 61.852 62.100 -0.020 0.000 0.960 460 T CB 1.002 69.878 68.868 0.014 0.000 0.948 460 T HN 0.296 nan 8.240 nan 0.000 0.438 461 I N 4.185 124.481 120.570 -0.455 0.000 2.359 461 I HA 0.395 4.183 4.170 -0.635 0.000 0.284 461 I C -0.417 175.368 176.117 -0.553 0.000 1.018 461 I CA -0.657 60.384 61.300 -0.432 0.000 1.173 461 I CB 0.554 38.270 38.000 -0.473 0.000 1.326 461 I HN 0.471 nan 8.210 nan 0.000 0.462 462 F N 6.750 126.615 119.950 -0.141 0.000 2.368 462 F HA 0.418 4.569 4.527 -0.627 0.000 0.308 462 F C -1.845 173.811 175.800 -0.240 0.000 1.198 462 F CA -2.195 55.638 58.000 -0.279 0.000 1.130 462 F CB -0.309 38.543 39.000 -0.247 0.000 1.300 462 F HN 0.217 nan 8.300 nan 0.000 0.537 463 P HA 0.035 nan 4.420 nan 0.000 0.269 463 P C -1.019 176.238 177.300 -0.073 0.000 1.209 463 P CA -0.350 62.595 63.100 -0.258 0.000 0.776 463 P CB 0.300 31.699 31.700 -0.501 0.000 0.876 464 Q N 2.413 122.131 119.800 -0.136 0.000 2.443 464 Q HA 0.147 4.106 4.340 -0.635 0.000 0.232 464 Q C 0.112 176.005 176.000 -0.179 0.000 1.026 464 Q CA -0.542 54.992 55.803 -0.448 0.000 0.924 464 Q CB 0.682 28.875 28.738 -0.909 0.000 1.256 464 Q HN 0.316 nan 8.270 nan 0.000 0.519 465 R N 0.397 120.787 120.500 -0.184 0.000 2.623 465 R HA 0.018 3.977 4.340 -0.635 0.000 0.271 465 R C 0.303 176.572 176.300 -0.052 0.000 1.043 465 R CA 0.967 57.038 56.100 -0.048 0.000 1.083 465 R CB 0.568 30.834 30.300 -0.057 0.000 0.974 465 R HN 0.958 nan 8.270 nan 0.000 0.436 466 T N -0.634 113.934 114.554 0.024 0.000 3.587 466 T HA 0.004 3.973 4.350 -0.635 0.000 0.221 466 T C 0.864 175.585 174.700 0.036 0.000 0.921 466 T CA 0.304 62.414 62.100 0.016 0.000 1.426 466 T CB -0.187 68.692 68.868 0.018 0.000 1.340 466 T HN 0.732 nan 8.240 nan 0.000 0.423 467 D N 0.801 121.255 120.400 0.090 0.000 2.395 467 D HA 0.276 4.534 4.640 -0.635 0.000 0.213 467 D C 1.561 177.906 176.300 0.075 0.000 1.110 467 D CA 0.495 54.546 54.000 0.085 0.000 0.835 467 D CB -0.332 40.538 40.800 0.116 0.000 0.965 467 D HN 0.892 nan 8.370 nan 0.000 0.505 468 G N 1.038 109.883 108.800 0.075 0.000 2.189 468 G HA2 -0.383 3.196 3.960 -0.635 0.000 0.267 468 G HA3 -0.383 3.196 3.960 -0.635 0.000 0.267 468 G C 0.978 175.894 174.900 0.026 0.000 0.975 468 G CA 0.597 45.723 45.100 0.045 0.000 0.644 468 G HN 0.452 nan 8.290 nan 0.000 0.537 469 K N -0.649 119.767 120.400 0.028 0.000 2.387 469 K HA 0.345 4.284 4.320 -0.635 0.000 0.203 469 K C 0.651 177.053 176.600 -0.330 0.000 1.030 469 K CA 0.065 56.278 56.287 -0.123 0.000 1.099 469 K CB 0.330 32.732 32.500 -0.164 0.000 0.863 469 K HN 0.549 nan 8.250 nan 0.000 0.529 470 H N -0.343 118.738 119.070 0.019 0.000 2.562 470 H HA 0.197 4.371 4.556 -0.638 0.000 0.249 470 H C -1.109 174.231 175.328 0.020 0.000 1.195 470 H CA -0.799 55.252 56.048 0.004 0.000 0.938 470 H CB 0.304 30.085 29.762 0.031 0.000 1.891 470 H HN -0.015 nan 8.280 nan 0.000 0.595 471 D N 0.512 120.965 120.400 0.088 0.000 2.424 471 D HA 0.030 4.289 4.640 -0.635 0.000 0.244 471 D C -0.058 176.289 176.300 0.079 0.000 1.134 471 D CA 0.271 54.351 54.000 0.132 0.000 0.881 471 D CB 0.525 41.377 40.800 0.086 0.000 1.191 471 D HN 0.116 nan 8.370 nan 0.000 0.445 472 F N 2.415 122.399 119.950 0.057 0.000 2.410 472 F HA 0.379 4.521 4.527 -0.642 0.000 0.348 472 F C 1.031 176.858 175.800 0.046 0.000 1.106 472 F CA -0.203 57.813 58.000 0.027 0.000 1.163 472 F CB 0.736 39.752 39.000 0.027 0.000 1.129 472 F HN -0.136 nan 8.300 nan 0.000 0.516 473 R N 1.774 122.380 120.500 0.176 0.000 2.651 473 R HA 0.531 4.490 4.340 -0.635 0.000 0.278 473 R C -1.667 174.762 176.300 0.214 0.000 1.010 473 R CA -0.990 55.226 56.100 0.192 0.000 0.896 473 R CB 2.007 32.423 30.300 0.193 0.000 1.211 473 R HN 0.353 nan 8.270 nan 0.000 0.456 474 V N 2.823 122.844 119.914 0.179 0.000 2.364 474 V HA 0.147 3.886 4.120 -0.635 0.000 0.272 474 V C 0.450 176.703 176.094 0.265 0.000 1.036 474 V CA -0.432 61.978 62.300 0.184 0.000 0.880 474 V CB 1.149 33.023 31.823 0.084 0.000 0.991 474 V HN 0.731 nan 8.190 nan 0.000 0.460 475 W N 2.243 123.573 121.300 0.050 0.000 2.436 475 W HA 0.013 4.307 4.660 -0.610 0.000 0.284 475 W C 1.117 177.573 176.519 -0.104 0.000 1.225 475 W CA -0.273 57.166 57.345 0.157 0.000 1.271 475 W CB -0.677 29.046 29.460 0.437 0.000 1.114 475 W HN 0.547 nan 8.180 nan 0.000 0.559 476 N N 0.303 118.918 118.700 -0.142 0.000 2.353 476 N HA -0.044 4.314 4.740 -0.635 0.000 0.248 476 N C 1.252 176.547 175.510 -0.357 0.000 1.240 476 N CA 1.065 53.727 53.050 -0.647 0.000 0.862 476 N CB 0.474 38.765 38.487 -0.327 0.000 1.086 476 N HN -0.078 nan 8.380 nan 0.000 0.453 477 S N 0.778 116.255 115.700 -0.372 0.000 2.414 477 S HA -0.039 4.050 4.470 -0.635 0.000 0.227 477 S C 0.279 174.775 174.600 -0.174 0.000 1.022 477 S CA 0.600 58.688 58.200 -0.187 0.000 0.958 477 S CB 0.041 63.183 63.200 -0.097 0.000 0.797 477 S HN 0.650 nan 8.310 nan 0.000 0.493 478 Q N -0.466 119.216 119.800 -0.196 0.000 2.397 478 Q HA 0.509 4.468 4.340 -0.635 0.000 0.275 478 Q C 0.250 176.112 176.000 -0.231 0.000 1.090 478 Q CA -0.522 55.161 55.803 -0.199 0.000 0.809 478 Q CB 2.029 30.691 28.738 -0.127 0.000 1.362 478 Q HN 0.081 nan 8.270 nan 0.000 0.431 479 L N 0.718 121.801 121.223 -0.233 0.000 2.042 479 L HA -0.073 3.886 4.340 -0.635 0.000 0.210 479 L C 0.564 177.286 176.870 -0.246 0.000 1.076 479 L CA 1.448 56.165 54.840 -0.204 0.000 0.749 479 L CB -0.114 41.820 42.059 -0.209 0.000 0.893 479 L HN 0.519 nan 8.230 nan 0.000 0.432 480 I N -0.458 119.882 120.570 -0.382 0.000 2.389 480 I HA 0.374 4.163 4.170 -0.635 0.000 0.288 480 I C -0.128 175.399 176.117 -0.984 0.000 0.999 480 I CA -0.274 60.642 61.300 -0.641 0.000 1.129 480 I CB 1.686 39.248 38.000 -0.730 0.000 1.288 480 I HN 0.057 nan 8.210 nan 0.000 0.444 481 R N 4.181 124.236 120.500 -0.741 0.000 2.692 481 R HA 0.464 4.423 4.340 -0.635 0.000 0.269 481 R C -1.772 174.317 176.300 -0.351 0.000 1.030 481 R CA -0.875 54.880 56.100 -0.575 0.000 0.882 481 R CB 2.263 32.447 30.300 -0.194 0.000 1.250 481 R HN 0.407 nan 8.270 nan 0.000 0.465 482 Y N 0.688 121.015 120.300 0.044 0.000 2.310 482 Y HA 0.460 4.629 4.550 -0.635 0.000 0.326 482 Y C 0.876 176.833 175.900 0.096 0.000 1.151 482 Y CA -0.676 57.499 58.100 0.125 0.000 1.195 482 Y CB 1.585 40.202 38.460 0.261 0.000 1.210 482 Y HN 0.624 nan 8.280 nan 0.000 0.483 483 A N 1.925 124.895 122.820 0.249 0.000 2.448 483 A HA 0.533 4.472 4.320 -0.635 0.000 0.239 483 A C 0.473 177.931 177.584 -0.211 0.000 1.080 483 A CA 0.357 52.383 52.037 -0.018 0.000 0.779 483 A CB -0.221 18.790 19.000 0.018 0.000 1.026 483 A HN 0.894 nan 8.150 nan 0.000 0.499 484 G N -0.413 108.134 108.800 -0.421 0.000 2.643 484 G HA2 0.585 4.163 3.960 -0.635 0.000 0.305 484 G HA3 0.585 4.163 3.960 -0.635 0.000 0.305 484 G C -1.424 173.194 174.900 -0.469 0.000 1.387 484 G CA -0.297 44.591 45.100 -0.353 0.000 0.982 484 G HN 0.560 nan 8.290 nan 0.000 0.501 485 Y N 0.980 121.294 120.300 0.022 0.000 2.346 485 Y HA 0.412 4.580 4.550 -0.638 0.000 0.332 485 Y C 0.473 176.369 175.900 -0.008 0.000 0.985 485 Y CA -1.001 57.106 58.100 0.013 0.000 1.112 485 Y CB 2.422 40.889 38.460 0.011 0.000 1.170 485 Y HN 0.305 nan 8.280 nan 0.000 0.447 486 K N 3.686 124.163 120.400 0.129 0.000 2.383 486 K HA 0.181 4.120 4.320 -0.635 0.000 0.286 486 K C -0.464 176.175 176.600 0.065 0.000 1.051 486 K CA -0.111 56.218 56.287 0.070 0.000 0.974 486 K CB 0.563 33.087 32.500 0.040 0.000 0.968 486 K HN 0.644 nan 8.250 nan 0.000 0.475 487 Q N 3.494 123.320 119.800 0.042 0.000 2.222 487 Q HA 0.143 4.102 4.340 -0.635 0.000 0.252 487 Q C -1.676 174.328 176.000 0.006 0.000 0.926 487 Q CA -2.139 53.675 55.803 0.019 0.000 0.899 487 Q CB 1.038 29.783 28.738 0.012 0.000 1.250 487 Q HN 0.335 nan 8.270 nan 0.000 0.441 488 P HA -0.293 nan 4.420 nan 0.000 0.218 488 P C 0.821 178.117 177.300 -0.006 0.000 1.154 488 P CA 1.558 64.654 63.100 -0.008 0.000 0.872 488 P CB 0.200 31.891 31.700 -0.015 0.000 0.790 489 D N -1.259 119.137 120.400 -0.006 0.000 2.230 489 D HA -0.206 4.053 4.640 -0.635 0.000 0.189 489 D C 1.671 177.970 176.300 -0.002 0.000 1.006 489 D CA 2.762 56.759 54.000 -0.005 0.000 0.853 489 D CB -0.827 39.971 40.800 -0.004 0.000 0.959 489 D HN 0.290 nan 8.370 nan 0.000 0.449 490 G N -1.606 107.195 108.800 0.002 0.000 2.551 490 G HA2 -0.139 3.439 3.960 -0.635 0.000 0.186 490 G HA3 -0.139 3.439 3.960 -0.635 0.000 0.186 490 G C 0.437 175.340 174.900 0.005 0.000 1.002 490 G CA 0.725 45.827 45.100 0.004 0.000 0.723 490 G HN 0.807 nan 8.290 nan 0.000 0.481 491 S N -0.042 115.661 115.700 0.005 0.000 2.652 491 S HA 0.739 4.828 4.470 -0.635 0.000 0.267 491 S C -0.007 174.598 174.600 0.008 0.000 1.201 491 S CA 0.518 58.721 58.200 0.004 0.000 0.996 491 S CB 1.627 64.829 63.200 0.003 0.000 1.054 491 S HN 0.524 nan 8.310 nan 0.000 0.561 492 T N 1.243 115.797 114.554 0.000 0.000 2.824 492 T HA 0.539 4.508 4.350 -0.635 0.000 0.282 492 T C -0.921 173.777 174.700 -0.004 0.000 0.993 492 T CA -0.491 61.609 62.100 -0.000 0.000 0.967 492 T CB 1.143 69.993 68.868 -0.029 0.000 0.960 492 T HN 0.562 nan 8.240 nan 0.000 0.441 493 L N 3.481 124.734 121.223 0.049 0.000 2.289 493 L HA 0.729 4.687 4.340 -0.635 0.000 0.285 493 L C 0.760 177.660 176.870 0.051 0.000 1.049 493 L CA 1.131 56.012 54.840 0.068 0.000 0.804 493 L CB 0.095 42.234 42.059 0.133 0.000 1.195 493 L HN 0.982 nan 8.230 nan 0.000 0.428 494 G N 3.834 112.598 108.800 -0.060 0.000 2.512 494 G HA2 -0.250 3.329 3.960 -0.635 0.000 0.240 494 G HA3 -0.250 3.329 3.960 -0.635 0.000 0.240 494 G C -0.639 173.948 174.900 -0.522 0.000 1.246 494 G CA 0.040 45.052 45.100 -0.146 0.000 0.919 494 G HN 0.824 nan 8.290 nan 0.000 0.577 495 D N 1.647 121.869 120.400 -0.298 0.000 2.347 495 D HA 0.514 4.773 4.640 -0.635 0.000 0.235 495 D C -0.971 175.245 176.300 -0.139 0.000 1.149 495 D CA -1.830 51.994 54.000 -0.293 0.000 0.850 495 D CB 1.350 42.284 40.800 0.224 0.000 1.061 495 D HN -0.011 nan 8.370 nan 0.000 0.487 496 P HA -0.073 nan 4.420 nan 0.000 0.220 496 P C 0.930 178.232 177.300 0.004 0.000 1.148 496 P CA 0.806 63.868 63.100 -0.063 0.000 0.803 496 P CB 0.260 31.927 31.700 -0.056 0.000 0.782 497 A N -0.278 122.569 122.820 0.046 0.000 2.070 497 A HA -0.150 3.789 4.320 -0.635 0.000 0.220 497 A C 1.672 179.314 177.584 0.097 0.000 1.159 497 A CA 1.465 53.555 52.037 0.088 0.000 0.656 497 A CB -0.905 18.177 19.000 0.136 0.000 0.800 497 A HN 0.167 nan 8.150 nan 0.000 0.453 498 N N -0.486 118.263 118.700 0.083 0.000 2.238 498 N HA 0.146 4.505 4.740 -0.635 0.000 0.222 498 N C 1.090 176.627 175.510 0.044 0.000 1.133 498 N CA 0.171 53.282 53.050 0.101 0.000 0.854 498 N CB 0.683 39.246 38.487 0.127 0.000 1.041 498 N HN 0.205 nan 8.380 nan 0.000 0.510 499 V N 1.128 121.046 119.914 0.006 0.000 2.261 499 V HA -0.276 3.463 4.120 -0.635 0.000 0.246 499 V C 2.629 178.696 176.094 -0.046 0.000 1.047 499 V CA 1.903 64.181 62.300 -0.035 0.000 1.015 499 V CB -0.342 31.471 31.823 -0.018 0.000 0.642 499 V HN 0.357 nan 8.190 nan 0.000 0.446 500 Q N -0.905 118.876 119.800 -0.032 0.000 2.050 500 Q HA -0.243 3.716 4.340 -0.635 0.000 0.202 500 Q C 2.149 178.003 176.000 -0.243 0.000 0.980 500 Q CA 2.243 57.972 55.803 -0.124 0.000 0.840 500 Q CB -0.287 28.395 28.738 -0.094 0.000 0.898 500 Q HN 0.596 nan 8.270 nan 0.000 0.424 501 F N 1.057 120.817 119.950 -0.317 0.000 2.134 501 F HA -0.192 3.948 4.527 -0.644 0.000 0.299 501 F C 2.064 177.745 175.800 -0.199 0.000 1.097 501 F CA 2.032 59.827 58.000 -0.342 0.000 1.264 501 F CB -0.694 38.220 39.000 -0.143 0.000 1.001 501 F HN 0.050 nan 8.300 nan 0.000 0.479 502 T N 0.183 114.599 114.554 -0.231 0.000 2.653 502 T HA -0.282 3.686 4.350 -0.635 0.000 0.268 502 T C 1.753 176.358 174.700 -0.159 0.000 1.035 502 T CA 2.030 63.999 62.100 -0.218 0.000 1.154 502 T CB -0.487 68.293 68.868 -0.147 0.000 0.862 502 T HN 0.399 nan 8.240 nan 0.000 0.441 503 E N 0.378 120.492 120.200 -0.144 0.000 2.058 503 E HA -0.107 3.862 4.350 -0.635 0.000 0.194 503 E C 2.207 178.716 176.600 -0.152 0.000 0.997 503 E CA 1.094 57.432 56.400 -0.103 0.000 0.801 503 E CB -0.335 29.303 29.700 -0.103 0.000 0.746 503 E HN 0.495 nan 8.360 nan 0.000 0.450 504 I N 0.550 120.960 120.570 -0.266 0.000 2.208 504 I HA -0.347 3.442 4.170 -0.635 0.000 0.245 504 I C 2.440 178.412 176.117 -0.243 0.000 1.097 504 I CA 0.715 61.867 61.300 -0.247 0.000 1.363 504 I CB -0.317 37.514 38.000 -0.281 0.000 1.051 504 I HN 0.287 nan 8.210 nan 0.000 0.413 505 C N 0.799 119.867 119.300 -0.386 0.000 2.413 505 C HA -0.163 3.916 4.460 -0.635 0.000 0.276 505 C C 2.731 177.724 174.990 0.005 0.000 1.236 505 C CA 0.695 59.546 59.018 -0.278 0.000 1.735 505 C CB -0.876 26.593 27.740 -0.451 0.000 2.031 505 C HN 0.432 nan 8.230 nan 0.000 0.474 506 I N 0.703 121.317 120.570 0.073 0.000 2.179 506 I HA -0.268 3.520 4.170 -0.635 0.000 0.242 506 I C 2.844 178.961 176.117 0.000 0.000 1.088 506 I CA 1.819 63.176 61.300 0.095 0.000 1.357 506 I CB -0.782 37.272 38.000 0.090 0.000 1.051 506 I HN 0.460 nan 8.210 nan 0.000 0.409 507 Q N 0.715 120.485 119.800 -0.050 0.000 2.234 507 Q HA -0.250 3.709 4.340 -0.635 0.000 0.206 507 Q C 1.832 177.774 176.000 -0.098 0.000 0.980 507 Q CA 1.340 57.092 55.803 -0.085 0.000 0.869 507 Q CB 0.005 28.675 28.738 -0.114 0.000 0.912 507 Q HN 0.504 nan 8.270 nan 0.000 0.436 508 Q N -1.101 118.648 119.800 -0.085 0.000 2.425 508 Q HA 0.109 4.067 4.340 -0.635 0.000 0.204 508 Q C 1.035 177.002 176.000 -0.055 0.000 0.933 508 Q CA 1.050 56.806 55.803 -0.078 0.000 0.939 508 Q CB 1.172 29.862 28.738 -0.081 0.000 1.044 508 Q HN 0.636 nan 8.270 nan 0.000 0.513 509 G N -0.685 108.103 108.800 -0.019 0.000 2.425 509 G HA2 -0.184 3.395 3.960 -0.635 0.000 0.177 509 G HA3 -0.184 3.395 3.960 -0.635 0.000 0.177 509 G C -0.512 174.425 174.900 0.061 0.000 0.999 509 G CA -0.410 44.688 45.100 -0.003 0.000 0.723 509 G HN 0.228 nan 8.290 nan 0.000 0.491 510 W N 3.769 125.004 121.300 -0.108 0.000 2.295 510 W HA 0.526 4.801 4.660 -0.642 0.000 0.335 510 W C 0.429 176.918 176.519 -0.051 0.000 1.351 510 W CA -0.112 57.183 57.345 -0.084 0.000 1.273 510 W CB 0.516 29.924 29.460 -0.087 0.000 1.214 510 W HN 0.045 nan 8.180 nan 0.000 0.563 511 K N 6.447 126.598 120.400 -0.415 0.000 2.219 511 K HA 0.440 4.378 4.320 -0.635 0.000 0.280 511 K C 0.156 176.133 176.600 -1.038 0.000 1.104 511 K CA -0.390 55.587 56.287 -0.515 0.000 0.925 511 K CB 0.138 32.457 32.500 -0.301 0.000 1.261 511 K HN 0.475 nan 8.250 nan 0.000 0.445 512 A N 4.207 126.408 122.820 -1.032 0.000 2.450 512 A HA 0.189 4.128 4.320 -0.635 0.000 0.255 512 A C -1.477 175.720 177.584 -0.645 0.000 1.096 512 A CA -1.118 50.180 52.037 -1.232 0.000 0.778 512 A CB 0.109 18.817 19.000 -0.487 0.000 1.031 512 A HN 0.480 nan 8.150 nan 0.000 0.494 513 P HA -0.044 nan 4.420 nan 0.000 0.223 513 P C -0.093 177.049 177.300 -0.262 0.000 1.151 513 P CA 0.296 63.254 63.100 -0.237 0.000 0.787 513 P CB 0.036 31.700 31.700 -0.059 0.000 0.788 514 R N -1.199 119.040 120.500 -0.433 0.000 3.209 514 R HA -0.092 3.866 4.340 -0.635 0.000 0.252 514 R C 0.570 176.680 176.300 -0.316 0.000 0.958 514 R CA 0.306 55.927 56.100 -0.798 0.000 0.651 514 R CB -2.443 27.429 30.300 -0.713 0.000 1.142 514 R HN 0.362 nan 8.270 nan 0.000 0.441 515 G N -0.723 108.068 108.800 -0.015 0.000 3.013 515 G HA2 0.445 4.024 3.960 -0.635 0.000 0.278 515 G HA3 0.445 4.024 3.960 -0.635 0.000 0.278 515 G C 0.129 175.139 174.900 0.184 0.000 1.353 515 G CA -0.670 44.483 45.100 0.088 0.000 1.043 515 G HN 0.190 nan 8.290 nan 0.000 0.523 516 R N -1.572 118.976 120.500 0.079 0.000 2.161 516 R HA 0.200 4.159 4.340 -0.635 0.000 0.213 516 R C -0.072 175.959 176.300 -0.449 0.000 1.055 516 R CA 0.749 56.766 56.100 -0.138 0.000 0.996 516 R CB -0.065 30.109 30.300 -0.209 0.000 0.901 516 R HN 0.352 nan 8.270 nan 0.000 0.456 517 F N 0.934 120.897 119.950 0.022 0.000 2.566 517 F HA 0.257 4.401 4.527 -0.638 0.000 0.347 517 F C -1.133 174.687 175.800 0.033 0.000 1.515 517 F CA -1.100 56.682 58.000 -0.363 0.000 1.103 517 F CB 0.953 39.562 39.000 -0.652 0.000 1.385 517 F HN -0.220 nan 8.300 nan 0.000 0.560 518 D N 1.756 122.402 120.400 0.409 0.000 2.316 518 D HA 0.170 4.428 4.640 -0.635 0.000 0.245 518 D C 0.230 176.861 176.300 0.553 0.000 1.171 518 D CA 0.067 54.363 54.000 0.494 0.000 0.856 518 D CB 2.154 43.305 40.800 0.584 0.000 1.090 518 D HN -0.036 nan 8.370 nan 0.000 0.476 519 V N 3.885 124.078 119.914 0.464 0.000 2.493 519 V HA -0.061 3.678 4.120 -0.635 0.000 0.292 519 V C 1.039 177.210 176.094 0.127 0.000 1.016 519 V CA -0.108 62.331 62.300 0.233 0.000 1.097 519 V CB -0.010 31.895 31.823 0.136 0.000 0.947 519 V HN 0.361 nan 8.190 nan 0.000 0.479 520 L N 8.854 130.055 121.223 -0.037 0.000 2.467 520 L HA 0.252 4.211 4.340 -0.635 0.000 0.270 520 L C -1.614 175.075 176.870 -0.302 0.000 1.205 520 L CA -1.130 53.540 54.840 -0.284 0.000 0.828 520 L CB 0.407 42.390 42.059 -0.126 0.000 1.101 520 L HN 0.488 nan 8.230 nan 0.000 0.479 521 P HA 0.189 nan 4.420 nan 0.000 0.276 521 P C -0.997 176.225 177.300 -0.130 0.000 1.252 521 P CA -0.485 62.398 63.100 -0.362 0.000 0.802 521 P CB 0.823 32.136 31.700 -0.645 0.000 1.035 522 L N 1.342 122.565 121.223 0.000 0.000 2.326 522 L HA 0.360 4.318 4.340 -0.635 0.000 0.278 522 L C 0.615 177.552 176.870 0.112 0.000 1.092 522 L CA -0.507 54.400 54.840 0.112 0.000 0.810 522 L CB 0.374 42.536 42.059 0.172 0.000 1.153 522 L HN 0.241 nan 8.230 nan 0.000 0.439 523 L N 5.200 126.532 121.223 0.181 0.000 2.316 523 L HA 0.512 4.471 4.340 -0.635 0.000 0.280 523 L C -0.959 175.910 176.870 -0.002 0.000 1.006 523 L CA -0.388 54.478 54.840 0.044 0.000 0.836 523 L CB 1.125 43.254 42.059 0.116 0.000 1.221 523 L HN 0.524 nan 8.230 nan 0.000 0.418 524 L N 4.496 125.688 121.223 -0.051 0.000 2.341 524 L HA 0.499 4.458 4.340 -0.635 0.000 0.278 524 L C -0.417 176.348 176.870 -0.176 0.000 1.005 524 L CA -0.455 54.362 54.840 -0.038 0.000 0.818 524 L CB 2.049 44.138 42.059 0.049 0.000 1.259 524 L HN 0.557 nan 8.230 nan 0.000 0.418 525 Q N 2.842 122.547 119.800 -0.159 0.000 2.341 525 Q HA 0.693 4.652 4.340 -0.635 0.000 0.268 525 Q C -1.336 174.497 176.000 -0.278 0.000 1.013 525 Q CA -0.569 55.101 55.803 -0.221 0.000 0.798 525 Q CB 2.055 30.736 28.738 -0.094 0.000 1.253 525 Q HN 0.777 nan 8.270 nan 0.000 0.457 526 A N 4.169 126.747 122.820 -0.403 0.000 2.330 526 A HA 0.376 4.315 4.320 -0.635 0.000 0.327 526 A C 0.220 177.294 177.584 -0.850 0.000 1.155 526 A CA -0.349 51.175 52.037 -0.855 0.000 0.803 526 A CB 0.672 19.419 19.000 -0.422 0.000 1.208 526 A HN 1.130 nan 8.150 nan 0.000 0.477 527 N N 0.877 118.732 118.700 -1.408 0.000 2.714 527 N HA -0.256 4.103 4.740 -0.635 0.000 0.250 527 N C 1.001 176.403 175.510 -0.180 0.000 1.117 527 N CA 1.333 54.077 53.050 -0.509 0.000 0.719 527 N CB -0.644 37.728 38.487 -0.191 0.000 1.081 527 N HN 2.198 nan 8.380 nan 0.000 0.557 528 G N -1.262 107.401 108.800 -0.227 0.000 2.184 528 G HA2 -0.326 3.253 3.960 -0.635 0.000 0.264 528 G HA3 -0.326 3.253 3.960 -0.635 0.000 0.264 528 G C 0.194 175.055 174.900 -0.064 0.000 0.975 528 G CA 0.525 45.555 45.100 -0.117 0.000 0.642 528 G HN 0.564 nan 8.290 nan 0.000 0.536 529 N N 1.189 119.808 118.700 -0.134 0.000 2.354 529 N HA 0.259 4.618 4.740 -0.635 0.000 0.246 529 N C -0.038 175.377 175.510 -0.158 0.000 1.285 529 N CA -0.117 52.873 53.050 -0.100 0.000 0.925 529 N CB 0.253 38.677 38.487 -0.106 0.000 1.174 529 N HN 0.183 nan 8.380 nan 0.000 0.478 530 D N 1.354 121.675 120.400 -0.132 0.000 2.455 530 D HA 0.106 4.365 4.640 -0.635 0.000 0.241 530 D C -1.809 174.240 176.300 -0.418 0.000 1.138 530 D CA -0.503 53.309 54.000 -0.312 0.000 0.877 530 D CB 0.099 40.821 40.800 -0.129 0.000 1.187 530 D HN 0.275 nan 8.370 nan 0.000 0.451 531 P HA 0.117 nan 4.420 nan 0.000 0.272 531 P C -0.571 176.477 177.300 -0.419 0.000 1.230 531 P CA -0.150 62.533 63.100 -0.696 0.000 0.788 531 P CB 1.133 31.970 31.700 -1.438 0.000 0.949 532 E N 0.365 120.380 120.200 -0.308 0.000 2.312 532 E HA 0.475 4.443 4.350 -0.635 0.000 0.267 532 E C -0.662 175.656 176.600 -0.470 0.000 0.894 532 E CA -0.991 55.202 56.400 -0.345 0.000 0.773 532 E CB 1.701 31.200 29.700 -0.334 0.000 1.241 532 E HN 0.333 nan 8.360 nan 0.000 0.432 533 L N 2.326 123.175 121.223 -0.624 0.000 2.334 533 L HA 0.493 4.451 4.340 -0.635 0.000 0.277 533 L C -0.973 175.290 176.870 -1.012 0.000 1.075 533 L CA -0.212 54.290 54.840 -0.565 0.000 0.804 533 L CB 0.330 42.184 42.059 -0.343 0.000 1.174 533 L HN 0.426 nan 8.230 nan 0.000 0.438 534 F N 0.593 120.330 119.950 -0.355 0.000 2.591 534 F HA 0.346 3.579 4.527 -2.156 0.000 0.309 534 F C -0.177 175.407 175.800 -0.360 0.000 1.098 534 F CA -0.675 56.980 58.000 -0.576 0.000 0.937 534 F CB 1.832 40.151 39.000 -1.134 0.000 1.250 534 F HN 0.329 nan 8.300 nan 0.000 0.447 535 Q N 3.322 123.065 119.800 -0.095 0.000 2.303 535 Q HA 0.528 4.487 4.340 -0.635 0.000 0.257 535 Q C -0.671 175.478 176.000 0.248 0.000 0.941 535 Q CA -0.566 55.284 55.803 0.077 0.000 0.931 535 Q CB 1.039 29.852 28.738 0.124 0.000 1.215 535 Q HN 0.669 nan 8.270 nan 0.000 0.437 536 I N 6.626 127.367 120.570 0.285 0.000 2.683 536 I HA 0.032 3.821 4.170 -0.635 0.000 0.286 536 I C -1.890 174.367 176.117 0.232 0.000 1.175 536 I CA -1.679 59.814 61.300 0.321 0.000 1.429 536 I CB 0.326 38.419 38.000 0.155 0.000 1.371 536 I HN 0.490 nan 8.210 nan 0.000 0.569 537 P HA -0.021 nan 4.420 nan 0.000 0.256 537 P C -1.972 175.394 177.300 0.110 0.000 1.173 537 P CA -0.673 62.517 63.100 0.151 0.000 0.768 537 P CB 0.031 31.791 31.700 0.101 0.000 0.758 538 P HA -0.216 nan 4.420 nan 0.000 0.217 538 P C 1.307 178.652 177.300 0.075 0.000 1.148 538 P CA 1.371 64.530 63.100 0.098 0.000 0.828 538 P CB -0.166 31.595 31.700 0.102 0.000 0.783 539 E N -0.051 120.187 120.200 0.065 0.000 2.478 539 E HA -0.093 3.876 4.350 -0.635 0.000 0.198 539 E C 1.495 178.119 176.600 0.039 0.000 1.046 539 E CA 0.771 57.200 56.400 0.048 0.000 0.870 539 E CB -0.913 28.811 29.700 0.041 0.000 0.818 539 E HN 0.323 nan 8.360 nan 0.000 0.527 540 L N 0.924 122.172 121.223 0.042 0.000 2.567 540 L HA 0.137 4.096 4.340 -0.635 0.000 0.225 540 L C 0.472 177.364 176.870 0.037 0.000 1.119 540 L CA -0.071 54.788 54.840 0.032 0.000 0.871 540 L CB 0.625 42.694 42.059 0.017 0.000 1.036 540 L HN -0.112 nan 8.230 nan 0.000 0.459 541 V N 2.182 122.122 119.914 0.044 0.000 2.304 541 V HA 0.125 3.863 4.120 -0.635 0.000 0.262 541 V C 0.075 176.205 176.094 0.061 0.000 1.061 541 V CA -0.539 61.788 62.300 0.045 0.000 0.872 541 V CB 1.054 32.902 31.823 0.042 0.000 1.077 541 V HN 0.061 nan 8.190 nan 0.000 0.480 542 L N 5.634 126.896 121.223 0.064 0.000 2.418 542 L HA 0.410 4.369 4.340 -0.635 0.000 0.274 542 L C 0.161 177.074 176.870 0.072 0.000 1.135 542 L CA 0.774 55.644 54.840 0.050 0.000 0.870 542 L CB 0.159 42.241 42.059 0.038 0.000 1.154 542 L HN 0.653 nan 8.230 nan 0.000 0.462 543 E N 3.397 123.622 120.200 0.042 0.000 2.299 543 E HA 0.629 4.598 4.350 -0.635 0.000 0.265 543 E C -1.419 175.144 176.600 -0.062 0.000 0.911 543 E CA -1.035 55.395 56.400 0.050 0.000 0.789 543 E CB 2.508 32.272 29.700 0.107 0.000 1.246 543 E HN 0.395 nan 8.360 nan 0.000 0.427 544 V N 3.280 123.133 119.914 -0.102 0.000 2.443 544 V HA 0.303 4.041 4.120 -0.635 0.000 0.293 544 V C -2.324 173.751 176.094 -0.031 0.000 1.021 544 V CA -1.937 60.249 62.300 -0.190 0.000 0.848 544 V CB 1.473 32.940 31.823 -0.594 0.000 0.998 544 V HN 0.559 nan 8.190 nan 0.000 0.424 545 P HA 0.220 nan 4.420 nan 0.000 0.271 545 P C -0.792 176.565 177.300 0.095 0.000 1.216 545 P CA -0.094 63.020 63.100 0.023 0.000 0.771 545 P CB 0.892 32.601 31.700 0.014 0.000 0.864 546 I N 4.713 125.388 120.570 0.175 0.000 2.315 546 I HA 0.304 4.093 4.170 -0.635 0.000 0.291 546 I C 1.221 177.539 176.117 0.335 0.000 1.006 546 I CA -0.283 61.185 61.300 0.281 0.000 1.265 546 I CB 0.194 38.449 38.000 0.425 0.000 1.387 546 I HN 0.448 nan 8.210 nan 0.000 0.475 547 R N 5.329 125.970 120.500 0.235 0.000 2.905 547 R HA 0.545 4.504 4.340 -0.635 0.000 0.260 547 R C -1.149 175.153 176.300 0.004 0.000 1.086 547 R CA -0.687 55.548 56.100 0.225 0.000 0.978 547 R CB 2.130 32.554 30.300 0.206 0.000 1.215 547 R HN 0.579 nan 8.270 nan 0.000 0.480 548 H N 0.963 119.889 119.070 -0.240 0.000 2.524 548 H HA 0.336 4.510 4.556 -0.636 0.000 0.353 548 H C -1.847 173.166 175.328 -0.525 0.000 1.136 548 H CA -2.090 53.657 56.048 -0.501 0.000 1.193 548 H CB 2.624 31.975 29.762 -0.684 0.000 1.558 548 H HN 0.321 nan 8.280 nan 0.000 0.515 549 P HA 0.035 nan 4.420 nan 0.000 0.237 549 P C 0.425 177.426 177.300 -0.498 0.000 1.178 549 P CA 0.901 63.345 63.100 -1.093 0.000 0.766 549 P CB 0.722 31.562 31.700 -1.432 0.000 0.876 550 K N -2.078 118.165 120.400 -0.263 0.000 2.550 550 K HA 0.235 4.174 4.320 -0.635 0.000 0.205 550 K C 0.264 176.750 176.600 -0.189 0.000 1.429 550 K CA -0.022 56.117 56.287 -0.247 0.000 0.997 550 K CB 0.503 32.769 32.500 -0.389 0.000 1.328 550 K HN -0.024 nan 8.250 nan 0.000 0.546 551 F N 1.715 121.524 119.950 -0.236 0.000 2.375 551 F HA 0.088 4.234 4.527 -0.636 0.000 0.362 551 F C 0.986 176.424 175.800 -0.603 0.000 1.129 551 F CA -0.769 56.804 58.000 -0.711 0.000 1.154 551 F CB 1.122 39.265 39.000 -1.428 0.000 1.205 551 F HN 0.052 nan 8.300 nan 0.000 0.513 552 D N 4.684 124.973 120.400 -0.186 0.000 2.219 552 D HA -0.174 4.085 4.640 -0.635 0.000 0.205 552 D C 1.952 178.257 176.300 0.009 0.000 0.970 552 D CA 1.133 55.105 54.000 -0.045 0.000 0.851 552 D CB 0.057 40.886 40.800 0.049 0.000 0.943 552 D HN 0.632 nan 8.370 nan 0.000 0.488 553 W N -0.542 120.856 121.300 0.164 0.000 2.611 553 W HA -0.041 4.238 4.660 -0.636 0.000 0.251 553 W C 1.345 177.940 176.519 0.127 0.000 1.265 553 W CA -0.424 56.981 57.345 0.100 0.000 1.295 553 W CB -1.323 28.151 29.460 0.023 0.000 1.129 553 W HN -0.070 nan 8.180 nan 0.000 0.630 554 F N 3.789 123.624 119.950 -0.192 0.000 2.126 554 F HA -0.263 3.882 4.527 -0.636 0.000 0.299 554 F C 2.723 178.594 175.800 0.118 0.000 1.096 554 F CA 3.226 61.200 58.000 -0.044 0.000 1.255 554 F CB -0.199 38.664 39.000 -0.228 0.000 0.997 554 F HN -0.150 nan 8.300 nan 0.000 0.479 555 K N -0.532 120.047 120.400 0.297 0.000 2.211 555 K HA -0.199 3.740 4.320 -0.635 0.000 0.204 555 K C 1.312 177.989 176.600 0.129 0.000 1.047 555 K CA 1.848 58.263 56.287 0.213 0.000 0.935 555 K CB -0.642 31.958 32.500 0.168 0.000 0.728 555 K HN 0.218 nan 8.250 nan 0.000 0.452 556 D N 1.490 121.971 120.400 0.135 0.000 2.310 556 D HA -0.079 4.180 4.640 -0.635 0.000 0.212 556 D C 1.869 178.201 176.300 0.055 0.000 0.965 556 D CA 0.775 54.836 54.000 0.102 0.000 0.879 556 D CB -0.068 40.810 40.800 0.130 0.000 0.921 556 D HN 0.291 nan 8.370 nan 0.000 0.510 557 L N 0.002 121.228 121.223 0.005 0.000 2.353 557 L HA -0.017 3.942 4.340 -0.635 0.000 0.220 557 L C 1.623 178.497 176.870 0.007 0.000 1.133 557 L CA 0.738 55.546 54.840 -0.053 0.000 0.798 557 L CB -0.537 41.388 42.059 -0.224 0.000 0.922 557 L HN 0.101 nan 8.230 nan 0.000 0.445 558 G N 0.562 109.383 108.800 0.034 0.000 2.176 558 G HA2 -0.279 3.300 3.960 -0.635 0.000 0.252 558 G HA3 -0.279 3.300 3.960 -0.635 0.000 0.252 558 G C 0.127 175.054 174.900 0.046 0.000 1.024 558 G CA -0.121 45.018 45.100 0.066 0.000 0.755 558 G HN 0.245 nan 8.290 nan 0.000 0.507 559 L N -0.145 121.074 121.223 -0.007 0.000 2.371 559 L HA 0.642 4.601 4.340 -0.635 0.000 0.272 559 L C 0.810 177.578 176.870 -0.170 0.000 1.124 559 L CA -0.153 54.630 54.840 -0.095 0.000 0.816 559 L CB 1.119 43.097 42.059 -0.136 0.000 1.129 559 L HN 0.490 nan 8.230 nan 0.000 0.448 560 K N 1.748 121.869 120.400 -0.464 0.000 2.533 560 K HA 0.533 4.471 4.320 -0.635 0.000 0.272 560 K C -1.837 174.853 176.600 0.150 0.000 0.985 560 K CA -1.028 55.143 56.287 -0.194 0.000 0.876 560 K CB 2.541 34.840 32.500 -0.336 0.000 1.452 560 K HN 0.566 nan 8.250 nan 0.000 0.439 561 W N 1.804 123.163 121.300 0.097 0.000 3.075 561 W HA 0.362 4.644 4.660 -0.630 0.000 0.334 561 W C -1.273 175.401 176.519 0.258 0.000 1.243 561 W CA -0.902 56.578 57.345 0.226 0.000 1.170 561 W CB 1.819 31.285 29.460 0.009 0.000 1.452 561 W HN 0.705 nan 8.180 nan 0.000 0.572 562 Y N 0.089 120.381 120.300 -0.014 0.000 2.307 562 Y HA 0.561 4.734 4.550 -0.629 0.000 0.324 562 Y C 0.987 177.151 175.900 0.440 0.000 1.238 562 Y CA -0.067 58.081 58.100 0.080 0.000 1.280 562 Y CB 0.429 38.788 38.460 -0.167 0.000 1.248 562 Y HN 0.444 nan 8.280 nan 0.000 0.508 563 G N 1.654 110.723 108.800 0.449 0.000 2.511 563 G HA2 -0.021 3.558 3.960 -0.635 0.000 0.217 563 G HA3 -0.021 3.558 3.960 -0.635 0.000 0.217 563 G C -0.285 174.943 174.900 0.547 0.000 1.133 563 G CA 0.091 45.509 45.100 0.530 0.000 0.792 563 G HN 0.552 nan 8.290 nan 0.000 0.539 564 L N 2.326 123.831 121.223 0.471 0.000 2.295 564 L HA 0.493 4.451 4.340 -0.635 0.000 0.281 564 L C -2.384 174.618 176.870 0.219 0.000 1.018 564 L CA -2.533 52.475 54.840 0.280 0.000 0.841 564 L CB 1.940 44.112 42.059 0.190 0.000 1.218 564 L HN -0.191 nan 8.230 nan 0.000 0.424 565 P HA 0.364 nan 4.420 nan 0.000 0.293 565 P C -1.415 175.793 177.300 -0.155 0.000 1.313 565 P CA -0.359 62.606 63.100 -0.224 0.000 0.787 565 P CB 1.537 32.755 31.700 -0.803 0.000 0.910 566 A N 4.283 127.018 122.820 -0.141 0.000 2.605 566 A HA 0.389 4.328 4.320 -0.635 0.000 0.293 566 A C -0.362 176.999 177.584 -0.373 0.000 1.216 566 A CA -0.629 51.260 52.037 -0.247 0.000 0.742 566 A CB 0.633 19.506 19.000 -0.212 0.000 1.170 566 A HN 0.289 nan 8.150 nan 0.000 0.443 567 V N 2.852 122.398 119.914 -0.613 0.000 2.479 567 V HA 0.209 3.948 4.120 -0.635 0.000 0.281 567 V C 1.295 176.930 176.094 -0.764 0.000 1.031 567 V CA 1.259 63.126 62.300 -0.721 0.000 1.038 567 V CB 0.868 32.096 31.823 -0.992 0.000 0.981 567 V HN 1.071 nan 8.190 nan 0.000 0.478 568 S N 1.998 117.455 115.700 -0.406 0.000 2.666 568 S HA 0.036 4.124 4.470 -0.635 0.000 0.239 568 S C 0.869 175.391 174.600 -0.130 0.000 1.031 568 S CA 0.099 58.147 58.200 -0.252 0.000 1.015 568 S CB -0.348 62.747 63.200 -0.175 0.000 0.981 568 S HN 0.905 nan 8.310 nan 0.000 0.547 569 N N 0.410 119.033 118.700 -0.128 0.000 2.230 569 N HA 0.287 4.646 4.740 -0.635 0.000 0.202 569 N C 0.249 175.767 175.510 0.013 0.000 1.119 569 N CA -0.436 52.578 53.050 -0.059 0.000 0.851 569 N CB 0.078 38.517 38.487 -0.079 0.000 0.990 569 N HN 0.287 nan 8.380 nan 0.000 0.497 570 M N 1.104 120.731 119.600 0.044 0.000 2.471 570 M HA 0.351 4.450 4.480 -0.635 0.000 0.309 570 M C -0.690 175.738 176.300 0.213 0.000 1.186 570 M CA -0.855 54.535 55.300 0.150 0.000 1.008 570 M CB 2.175 34.898 32.600 0.204 0.000 1.551 570 M HN 0.087 nan 8.290 nan 0.000 0.477 571 L N 2.120 123.472 121.223 0.216 0.000 2.322 571 L HA 0.549 4.507 4.340 -0.635 0.000 0.281 571 L C -1.449 175.563 176.870 0.237 0.000 1.014 571 L CA -0.933 54.027 54.840 0.200 0.000 0.815 571 L CB 1.416 43.542 42.059 0.111 0.000 1.247 571 L HN 0.564 nan 8.230 nan 0.000 0.421 572 L N 4.857 126.224 121.223 0.239 0.000 2.272 572 L HA 0.441 4.400 4.340 -0.635 0.000 0.289 572 L C -0.459 176.459 176.870 0.079 0.000 1.032 572 L CA 0.226 55.111 54.840 0.075 0.000 0.810 572 L CB 1.309 43.408 42.059 0.066 0.000 1.205 572 L HN 0.689 nan 8.230 nan 0.000 0.422 573 E N 5.928 126.093 120.200 -0.059 0.000 2.113 573 E HA 0.468 4.437 4.350 -0.635 0.000 0.273 573 E C -1.422 175.113 176.600 -0.109 0.000 0.924 573 E CA -0.474 55.896 56.400 -0.050 0.000 0.764 573 E CB 0.902 30.566 29.700 -0.060 0.000 1.104 573 E HN 0.716 nan 8.360 nan 0.000 0.406 574 I N 3.488 124.000 120.570 -0.097 0.000 2.447 574 I HA 0.301 4.090 4.170 -0.635 0.000 0.287 574 I C 0.735 176.631 176.117 -0.368 0.000 1.023 574 I CA -0.676 60.432 61.300 -0.320 0.000 1.083 574 I CB 2.002 39.776 38.000 -0.376 0.000 1.245 574 I HN 0.864 nan 8.210 nan 0.000 0.434 575 G N 4.307 112.877 108.800 -0.383 0.000 2.390 575 G HA2 -0.120 3.458 3.960 -0.635 0.000 0.299 575 G HA3 -0.120 3.458 3.960 -0.635 0.000 0.299 575 G C 1.040 175.987 174.900 0.080 0.000 1.002 575 G CA 0.847 45.913 45.100 -0.056 0.000 0.979 575 G HN 1.535 nan 8.290 nan 0.000 0.513 576 G N -2.034 106.770 108.800 0.007 0.000 2.225 576 G HA2 -0.249 3.330 3.960 -0.635 0.000 0.254 576 G HA3 -0.249 3.330 3.960 -0.635 0.000 0.254 576 G C 0.535 175.407 174.900 -0.046 0.000 0.988 576 G CA 0.519 45.631 45.100 0.020 0.000 0.625 576 G HN 1.308 nan 8.290 nan 0.000 0.527 577 L N 0.773 121.917 121.223 -0.131 0.000 2.395 577 L HA 0.573 4.532 4.340 -0.635 0.000 0.269 577 L C 0.345 177.005 176.870 -0.349 0.000 1.133 577 L CA -0.363 54.289 54.840 -0.313 0.000 0.812 577 L CB 1.048 42.804 42.059 -0.505 0.000 1.125 577 L HN 0.157 nan 8.230 nan 0.000 0.452 578 E N 2.678 122.609 120.200 -0.449 0.000 2.145 578 E HA 0.322 4.291 4.350 -0.635 0.000 0.262 578 E C -1.452 174.890 176.600 -0.430 0.000 0.883 578 E CA -0.368 55.856 56.400 -0.292 0.000 0.748 578 E CB 1.335 30.948 29.700 -0.145 0.000 1.140 578 E HN 0.280 nan 8.360 nan 0.000 0.417 579 F N 2.066 121.997 119.950 -0.032 0.000 2.303 579 F HA 0.087 4.231 4.527 -0.638 0.000 0.368 579 F C 1.564 177.405 175.800 0.068 0.000 1.105 579 F CA -0.430 57.574 58.000 0.006 0.000 1.153 579 F CB 0.971 39.958 39.000 -0.022 0.000 1.362 579 F HN 0.403 nan 8.300 nan 0.000 0.511 580 S N 1.253 117.067 115.700 0.189 0.000 2.489 580 S HA 0.257 4.346 4.470 -0.635 0.000 0.228 580 S C 0.800 175.530 174.600 0.216 0.000 0.995 580 S CA 0.231 58.532 58.200 0.169 0.000 0.934 580 S CB 0.087 63.360 63.200 0.121 0.000 0.771 580 S HN 0.484 nan 8.310 nan 0.000 0.522 581 A N 0.952 123.952 122.820 0.300 0.000 2.340 581 A HA 0.608 4.547 4.320 -0.635 0.000 0.297 581 A C -0.115 177.714 177.584 0.408 0.000 1.195 581 A CA -0.614 51.634 52.037 0.352 0.000 0.769 581 A CB 0.424 19.658 19.000 0.389 0.000 1.163 581 A HN 1.041 nan 8.150 nan 0.000 0.472 582 C N 0.726 120.211 119.300 0.309 0.000 3.104 582 C HA 0.452 4.530 4.460 -0.635 0.000 0.206 582 C C -2.932 172.197 174.990 0.231 0.000 1.429 582 C CA -1.660 57.509 59.018 0.252 0.000 1.105 582 C CB -0.342 27.584 27.740 0.310 0.000 1.904 582 C HN 0.550 nan 8.230 nan 0.000 0.626 583 P HA 0.325 nan 4.420 nan 0.000 0.265 583 P C -0.583 176.735 177.300 0.030 0.000 1.193 583 P CA 0.967 64.017 63.100 -0.084 0.000 0.765 583 P CB 0.358 31.980 31.700 -0.130 0.000 0.823 584 F N -0.129 119.760 119.950 -0.101 0.000 2.588 584 F HA 0.788 4.935 4.527 -0.633 0.000 0.314 584 F C -0.539 175.167 175.800 -0.157 0.000 1.069 584 F CA -1.239 56.701 58.000 -0.099 0.000 0.931 584 F CB 1.595 40.409 39.000 -0.309 0.000 1.260 584 F HN 0.382 nan 8.300 nan 0.000 0.465 585 S N 0.332 116.097 115.700 0.108 0.000 2.564 585 S HA 0.957 5.046 4.470 -0.635 0.000 0.274 585 S C -0.707 173.827 174.600 -0.110 0.000 1.124 585 S CA -0.174 58.023 58.200 -0.004 0.000 0.869 585 S CB 1.536 64.821 63.200 0.142 0.000 1.105 585 S HN 1.441 nan 8.310 nan 0.000 0.472 586 G N -0.007 108.681 108.800 -0.186 0.000 3.366 586 G HA2 0.738 4.317 3.960 -0.635 0.000 0.179 586 G HA3 0.738 4.317 3.960 -0.635 0.000 0.179 586 G C -1.454 173.422 174.900 -0.040 0.000 1.143 586 G CA -0.336 44.584 45.100 -0.301 0.000 0.810 586 G HN 1.090 nan 8.290 nan 0.000 0.697 587 W N -1.579 119.717 121.300 -0.007 0.000 3.032 587 W HA 0.810 5.088 4.660 -0.637 0.000 0.341 587 W C -1.500 175.016 176.519 -0.005 0.000 1.202 587 W CA -2.205 55.151 57.345 0.018 0.000 1.132 587 W CB 0.468 29.985 29.460 0.095 0.000 1.465 587 W HN 0.439 nan 8.180 nan 0.000 0.576 588 Y N 2.308 122.802 120.300 0.325 0.000 2.304 588 Y HA 0.305 4.473 4.550 -0.636 0.000 0.327 588 Y C 0.908 176.879 175.900 0.118 0.000 1.209 588 Y CA -0.849 57.317 58.100 0.110 0.000 1.299 588 Y CB 1.396 39.822 38.460 -0.057 0.000 1.249 588 Y HN 0.380 nan 8.280 nan 0.000 0.519 589 M N 2.309 122.064 119.600 0.258 0.000 2.188 589 M HA 0.308 4.407 4.480 -0.635 0.000 0.357 589 M C 1.098 177.402 176.300 0.007 0.000 1.204 589 M CA 0.056 55.439 55.300 0.139 0.000 1.095 589 M CB 1.204 33.866 32.600 0.103 0.000 1.604 589 M HN 0.895 nan 8.290 nan 0.000 0.464 590 G N 1.397 110.167 108.800 -0.051 0.000 2.469 590 G HA2 -0.270 3.309 3.960 -0.635 0.000 0.220 590 G HA3 -0.270 3.309 3.960 -0.635 0.000 0.220 590 G C 1.173 175.937 174.900 -0.226 0.000 1.136 590 G CA 1.583 46.569 45.100 -0.189 0.000 0.759 590 G HN 0.892 nan 8.290 nan 0.000 0.562 591 T N -0.768 113.701 114.554 -0.141 0.000 2.849 591 T HA -0.062 3.906 4.350 -0.635 0.000 0.270 591 T C 1.920 176.471 174.700 -0.249 0.000 1.066 591 T CA 1.631 63.605 62.100 -0.211 0.000 1.130 591 T CB -0.280 68.429 68.868 -0.265 0.000 0.864 591 T HN 0.521 nan 8.240 nan 0.000 0.481 592 E N 0.860 120.923 120.200 -0.228 0.000 2.077 592 E HA -0.039 3.929 4.350 -0.635 0.000 0.193 592 E C 2.081 178.384 176.600 -0.494 0.000 0.989 592 E CA 1.369 57.631 56.400 -0.230 0.000 0.800 592 E CB -0.295 29.407 29.700 0.004 0.000 0.746 592 E HN 0.606 nan 8.360 nan 0.000 0.452 593 I N 0.173 120.273 120.570 -0.783 0.000 2.296 593 I HA -0.062 3.726 4.170 -0.635 0.000 0.242 593 I C 2.569 178.127 176.117 -0.933 0.000 1.087 593 I CA 0.994 61.563 61.300 -1.218 0.000 1.393 593 I CB -0.426 36.718 38.000 -1.427 0.000 1.093 593 I HN 0.097 nan 8.210 nan 0.000 0.421 594 G N 0.365 108.842 108.800 -0.538 0.000 2.448 594 G HA2 -0.083 3.496 3.960 -0.635 0.000 0.218 594 G HA3 -0.083 3.496 3.960 -0.635 0.000 0.218 594 G C 1.565 176.406 174.900 -0.099 0.000 1.135 594 G CA 0.838 45.819 45.100 -0.197 0.000 0.784 594 G HN 0.227 nan 8.290 nan 0.000 0.543 595 V N -0.114 119.694 119.914 -0.176 0.000 2.490 595 V HA 0.128 3.867 4.120 -0.635 0.000 0.238 595 V C 2.516 178.541 176.094 -0.115 0.000 1.056 595 V CA 1.328 63.555 62.300 -0.121 0.000 1.075 595 V CB -0.291 31.437 31.823 -0.159 0.000 0.746 595 V HN 0.305 nan 8.190 nan 0.000 0.479 596 R N 0.653 121.049 120.500 -0.172 0.000 2.056 596 R HA -0.103 3.856 4.340 -0.635 0.000 0.227 596 R C 2.213 178.447 176.300 -0.110 0.000 1.149 596 R CA 1.916 57.936 56.100 -0.133 0.000 0.937 596 R CB -0.293 29.923 30.300 -0.141 0.000 0.835 596 R HN 0.457 nan 8.270 nan 0.000 0.430 597 N N -0.207 118.331 118.700 -0.270 0.000 2.188 597 N HA -0.156 4.203 4.740 -0.635 0.000 0.184 597 N C 1.611 177.135 175.510 0.023 0.000 1.018 597 N CA 1.400 54.291 53.050 -0.265 0.000 0.858 597 N CB -0.280 37.643 38.487 -0.941 0.000 0.989 597 N HN 0.438 nan 8.380 nan 0.000 0.426 598 Y N -0.804 119.414 120.300 -0.136 0.000 2.397 598 Y HA 0.035 4.203 4.550 -0.636 0.000 0.292 598 Y C 1.973 177.918 175.900 0.075 0.000 1.115 598 Y CA 0.169 58.277 58.100 0.014 0.000 1.208 598 Y CB 0.328 38.771 38.460 -0.028 0.000 1.046 598 Y HN 0.069 nan 8.280 nan 0.000 0.552 599 C N -0.919 118.487 119.300 0.178 0.000 2.935 599 C HA 0.127 4.205 4.460 -0.635 0.000 0.308 599 C C 0.330 175.364 174.990 0.072 0.000 1.263 599 C CA -0.636 58.452 59.018 0.117 0.000 1.738 599 C CB -0.606 27.180 27.740 0.077 0.000 2.237 599 C HN 0.260 nan 8.230 nan 0.000 0.600 600 D N 2.017 122.449 120.400 0.053 0.000 2.506 600 D HA -0.017 4.242 4.640 -0.635 0.000 0.234 600 D C 0.972 177.307 176.300 0.057 0.000 1.143 600 D CA 0.523 54.544 54.000 0.036 0.000 0.871 600 D CB 0.427 41.243 40.800 0.027 0.000 1.190 600 D HN 0.215 nan 8.370 nan 0.000 0.459 601 N N 0.182 118.905 118.700 0.039 0.000 2.244 601 N HA -0.131 4.228 4.740 -0.635 0.000 0.183 601 N C 1.296 176.829 175.510 0.037 0.000 1.016 601 N CA 0.776 53.850 53.050 0.041 0.000 0.866 601 N CB -0.049 38.456 38.487 0.030 0.000 0.980 601 N HN 0.380 nan 8.380 nan 0.000 0.430 602 S N -0.417 115.303 115.700 0.033 0.000 2.605 602 S HA 0.256 4.345 4.470 -0.635 0.000 0.217 602 S C 1.116 175.734 174.600 0.031 0.000 0.958 602 S CA -0.253 57.963 58.200 0.027 0.000 0.919 602 S CB 0.672 63.888 63.200 0.026 0.000 0.780 602 S HN 0.009 nan 8.310 nan 0.000 0.507 603 R N 0.403 120.937 120.500 0.058 0.000 2.647 603 R HA 0.411 4.370 4.340 -0.635 0.000 0.124 603 R C 0.780 177.121 176.300 0.069 0.000 1.294 603 R CA -0.455 55.701 56.100 0.093 0.000 1.060 603 R CB -1.046 29.361 30.300 0.178 0.000 1.282 603 R HN 0.303 nan 8.270 nan 0.000 0.430 604 Y N 1.449 121.861 120.300 0.187 0.000 2.516 604 Y HA 0.047 4.215 4.550 -0.637 0.000 0.291 604 Y C 0.616 176.585 175.900 0.115 0.000 1.131 604 Y CA 0.879 59.086 58.100 0.178 0.000 1.281 604 Y CB -0.152 38.484 38.460 0.293 0.000 1.013 604 Y HN 0.533 nan 8.280 nan 0.000 0.554 605 N N 1.085 119.923 118.700 0.229 0.000 2.696 605 N HA -0.217 4.142 4.740 -0.635 0.000 0.256 605 N C 0.388 175.977 175.510 0.133 0.000 1.031 605 N CA 0.413 53.549 53.050 0.143 0.000 0.730 605 N CB -1.017 37.525 38.487 0.092 0.000 0.894 605 N HN 0.624 nan 8.380 nan 0.000 0.544 606 I N -2.859 117.796 120.570 0.142 0.000 3.956 606 I HA 0.103 3.892 4.170 -0.635 0.000 0.333 606 I C 1.775 177.955 176.117 0.106 0.000 1.302 606 I CA -0.478 60.878 61.300 0.095 0.000 1.122 606 I CB -0.008 38.011 38.000 0.031 0.000 1.013 606 I HN 0.187 nan 8.210 nan 0.000 0.405 607 L N 1.228 122.536 121.223 0.142 0.000 1.989 607 L HA -0.182 3.776 4.340 -0.635 0.000 0.211 607 L C 2.671 179.690 176.870 0.248 0.000 1.071 607 L CA 1.914 56.867 54.840 0.187 0.000 0.749 607 L CB -0.368 41.788 42.059 0.163 0.000 0.890 607 L HN 0.376 nan 8.230 nan 0.000 0.431 608 E N -0.212 120.130 120.200 0.236 0.000 2.058 608 E HA -0.271 3.697 4.350 -0.635 0.000 0.194 608 E C 2.001 178.620 176.600 0.031 0.000 0.997 608 E CA 1.658 58.161 56.400 0.172 0.000 0.801 608 E CB -0.015 29.749 29.700 0.106 0.000 0.746 608 E HN 0.551 nan 8.360 nan 0.000 0.450 609 E N 0.064 120.271 120.200 0.013 0.000 2.085 609 E HA -0.176 3.792 4.350 -0.635 0.000 0.194 609 E C 2.165 178.707 176.600 -0.096 0.000 0.994 609 E CA 1.233 57.598 56.400 -0.058 0.000 0.801 609 E CB 0.003 29.672 29.700 -0.051 0.000 0.743 609 E HN 0.076 nan 8.360 nan 0.000 0.453 610 V N 1.304 121.211 119.914 -0.011 0.000 2.307 610 V HA -0.237 3.502 4.120 -0.635 0.000 0.245 610 V C 2.334 178.422 176.094 -0.010 0.000 1.045 610 V CA 1.739 64.057 62.300 0.031 0.000 1.024 610 V CB -0.715 31.228 31.823 0.201 0.000 0.651 610 V HN 0.341 nan 8.190 nan 0.000 0.449 611 A N -0.211 122.652 122.820 0.071 0.000 1.940 611 A HA -0.282 3.657 4.320 -0.635 0.000 0.219 611 A C 2.272 179.771 177.584 -0.142 0.000 1.176 611 A CA 2.200 54.276 52.037 0.065 0.000 0.631 611 A CB -0.467 18.675 19.000 0.238 0.000 0.814 611 A HN 0.550 nan 8.150 nan 0.000 0.446 612 K N -0.449 119.826 120.400 -0.209 0.000 2.026 612 K HA -0.153 3.786 4.320 -0.635 0.000 0.208 612 K C 2.066 178.436 176.600 -0.383 0.000 1.048 612 K CA 1.862 57.982 56.287 -0.278 0.000 0.929 612 K CB -0.155 32.198 32.500 -0.244 0.000 0.713 612 K HN 0.337 nan 8.250 nan 0.000 0.439 613 K N 0.311 120.379 120.400 -0.554 0.000 2.211 613 K HA -0.006 3.933 4.320 -0.635 0.000 0.203 613 K C 1.805 177.791 176.600 -1.024 0.000 1.050 613 K CA 1.142 56.822 56.287 -1.012 0.000 0.945 613 K CB 0.105 31.587 32.500 -1.697 0.000 0.732 613 K HN 0.117 nan 8.250 nan 0.000 0.451 614 M N 0.072 119.308 119.600 -0.607 0.000 2.562 614 M HA -0.055 4.044 4.480 -0.635 0.000 0.257 614 M C -0.049 176.113 176.300 -0.230 0.000 1.099 614 M CA 0.607 55.708 55.300 -0.333 0.000 1.099 614 M CB 0.128 32.663 32.600 -0.107 0.000 1.427 614 M HN 0.078 nan 8.290 nan 0.000 0.489 615 D N 1.441 121.693 120.400 -0.246 0.000 2.835 615 D HA -0.134 4.125 4.640 -0.635 0.000 0.230 615 D C -0.793 175.439 176.300 -0.113 0.000 1.130 615 D CA 0.456 54.350 54.000 -0.177 0.000 0.738 615 D CB -1.119 39.592 40.800 -0.149 0.000 1.090 615 D HN 0.271 nan 8.370 nan 0.000 0.433 616 L N 0.057 121.218 121.223 -0.103 0.000 2.439 616 L HA 0.294 4.253 4.340 -0.635 0.000 0.261 616 L C 1.038 177.841 176.870 -0.113 0.000 1.153 616 L CA -0.600 54.215 54.840 -0.041 0.000 0.808 616 L CB 0.499 42.599 42.059 0.068 0.000 1.126 616 L HN -0.030 nan 8.230 nan 0.000 0.460 617 D N 1.995 122.361 120.400 -0.057 0.000 2.359 617 D HA 0.146 4.404 4.640 -0.635 0.000 0.250 617 D C 0.258 176.434 176.300 -0.207 0.000 1.264 617 D CA 0.241 54.182 54.000 -0.097 0.000 0.911 617 D CB 0.733 41.524 40.800 -0.016 0.000 1.056 617 D HN 0.336 nan 8.370 nan 0.000 0.499 618 M N 2.882 122.205 119.600 -0.461 0.000 2.493 618 M HA 0.201 4.299 4.480 -0.635 0.000 0.244 618 M C 1.629 177.695 176.300 -0.391 0.000 1.182 618 M CA -0.188 54.544 55.300 -0.946 0.000 0.981 618 M CB 0.504 32.332 32.600 -1.288 0.000 1.551 618 M HN 0.204 nan 8.290 nan 0.000 0.476 619 R N 1.587 121.992 120.500 -0.158 0.000 2.090 619 R HA -0.011 3.947 4.340 -0.635 0.000 0.228 619 R C -0.043 176.286 176.300 0.048 0.000 1.110 619 R CA 0.962 57.031 56.100 -0.051 0.000 0.973 619 R CB 0.151 30.430 30.300 -0.035 0.000 0.869 619 R HN 0.339 nan 8.270 nan 0.000 0.440 620 K N -1.036 119.439 120.400 0.125 0.000 2.464 620 K HA 0.240 4.179 4.320 -0.635 0.000 0.253 620 K C 0.370 177.137 176.600 0.279 0.000 0.933 620 K CA -0.507 55.879 56.287 0.164 0.000 0.801 620 K CB 1.812 34.373 32.500 0.101 0.000 1.271 620 K HN -0.175 nan 8.250 nan 0.000 0.430 621 T N -2.137 112.544 114.554 0.213 0.000 2.881 621 T HA -0.213 3.756 4.350 -0.635 0.000 0.270 621 T C 1.758 176.495 174.700 0.062 0.000 1.068 621 T CA 1.585 63.760 62.100 0.126 0.000 1.131 621 T CB -0.508 68.379 68.868 0.032 0.000 0.871 621 T HN 0.626 nan 8.240 nan 0.000 0.479 622 S N 2.143 117.891 115.700 0.079 0.000 2.507 622 S HA -0.065 4.024 4.470 -0.635 0.000 0.235 622 S C 2.133 176.774 174.600 0.069 0.000 0.988 622 S CA 0.789 59.020 58.200 0.052 0.000 0.944 622 S CB -0.854 62.373 63.200 0.045 0.000 0.762 622 S HN 0.763 nan 8.310 nan 0.000 0.526 623 S N 2.044 117.819 115.700 0.125 0.000 2.555 623 S HA 0.119 4.207 4.470 -0.635 0.000 0.230 623 S C 1.030 175.704 174.600 0.124 0.000 0.978 623 S CA 0.445 58.730 58.200 0.141 0.000 0.934 623 S CB -1.100 62.224 63.200 0.206 0.000 0.766 623 S HN 0.683 nan 8.310 nan 0.000 0.533 624 L N 0.398 121.656 121.223 0.058 0.000 3.839 624 L HA -0.195 3.763 4.340 -0.635 0.000 0.416 624 L C 1.718 178.590 176.870 0.003 0.000 1.195 624 L CA 0.757 55.580 54.840 -0.028 0.000 0.946 624 L CB -2.716 39.338 42.059 -0.008 0.000 1.891 624 L HN 0.734 nan 8.230 nan 0.000 0.963 625 W N 0.288 121.603 121.300 0.025 0.000 2.338 625 W HA -0.187 4.092 4.660 -0.636 0.000 0.304 625 W C 1.787 178.328 176.519 0.037 0.000 1.212 625 W CA 1.472 58.833 57.345 0.027 0.000 1.264 625 W CB -0.755 28.712 29.460 0.011 0.000 1.142 625 W HN 0.259 nan 8.180 nan 0.000 0.512 626 K N 1.007 120.958 120.400 -0.749 0.000 2.063 626 K HA -0.181 3.758 4.320 -0.635 0.000 0.208 626 K C 1.551 178.023 176.600 -0.214 0.000 1.048 626 K CA 2.473 58.364 56.287 -0.660 0.000 0.928 626 K CB -0.364 31.592 32.500 -0.906 0.000 0.713 626 K HN 0.080 nan 8.250 nan 0.000 0.442 627 D N 0.400 120.696 120.400 -0.172 0.000 2.144 627 D HA -0.133 4.125 4.640 -0.635 0.000 0.200 627 D C 1.981 178.297 176.300 0.026 0.000 0.978 627 D CA 0.943 54.906 54.000 -0.062 0.000 0.833 627 D CB 0.039 40.806 40.800 -0.055 0.000 0.961 627 D HN 0.202 nan 8.370 nan 0.000 0.470 628 Q N 0.312 120.153 119.800 0.070 0.000 2.050 628 Q HA -0.092 3.867 4.340 -0.635 0.000 0.202 628 Q C 2.343 178.452 176.000 0.181 0.000 0.980 628 Q CA 1.338 57.223 55.803 0.136 0.000 0.840 628 Q CB -0.214 28.621 28.738 0.163 0.000 0.898 628 Q HN 0.311 nan 8.270 nan 0.000 0.424 629 A N 0.957 123.896 122.820 0.198 0.000 1.933 629 A HA -0.169 3.770 4.320 -0.635 0.000 0.218 629 A C 2.064 179.778 177.584 0.216 0.000 1.175 629 A CA 1.035 53.220 52.037 0.247 0.000 0.628 629 A CB -0.547 18.619 19.000 0.276 0.000 0.814 629 A HN 0.319 nan 8.150 nan 0.000 0.444 630 L N -0.071 121.231 121.223 0.132 0.000 2.017 630 L HA -0.116 3.843 4.340 -0.635 0.000 0.208 630 L C 2.406 179.344 176.870 0.114 0.000 1.073 630 L CA 1.924 56.823 54.840 0.099 0.000 0.745 630 L CB -0.529 41.543 42.059 0.022 0.000 0.894 630 L HN 0.157 nan 8.230 nan 0.000 0.432 631 V N -0.076 119.907 119.914 0.114 0.000 2.287 631 V HA -0.259 3.480 4.120 -0.635 0.000 0.248 631 V C 2.641 178.828 176.094 0.156 0.000 1.053 631 V CA 1.926 64.299 62.300 0.120 0.000 1.027 631 V CB -0.735 31.158 31.823 0.116 0.000 0.646 631 V HN 0.478 nan 8.190 nan 0.000 0.447 632 E N -0.160 120.177 120.200 0.229 0.000 2.106 632 E HA -0.114 3.855 4.350 -0.635 0.000 0.192 632 E C 2.160 178.927 176.600 0.277 0.000 0.984 632 E CA 1.144 57.733 56.400 0.314 0.000 0.806 632 E CB -0.262 29.708 29.700 0.451 0.000 0.750 632 E HN 0.587 nan 8.360 nan 0.000 0.458 633 I N 1.701 122.454 120.570 0.306 0.000 2.286 633 I HA -0.253 3.536 4.170 -0.635 0.000 0.248 633 I C 2.087 178.307 176.117 0.173 0.000 1.115 633 I CA 0.880 62.381 61.300 0.334 0.000 1.392 633 I CB -0.258 37.968 38.000 0.377 0.000 1.065 633 I HN 0.060 nan 8.210 nan 0.000 0.418 634 N N 0.739 119.507 118.700 0.113 0.000 2.300 634 N HA -0.031 4.328 4.740 -0.635 0.000 0.179 634 N C 2.001 177.519 175.510 0.013 0.000 1.016 634 N CA 1.098 54.175 53.050 0.045 0.000 0.876 634 N CB 0.092 38.602 38.487 0.038 0.000 0.979 634 N HN 0.343 nan 8.380 nan 0.000 0.432 635 I N 1.507 122.076 120.570 -0.002 0.000 2.179 635 I HA -0.255 3.534 4.170 -0.635 0.000 0.242 635 I C 2.470 178.481 176.117 -0.177 0.000 1.088 635 I CA 0.962 62.200 61.300 -0.105 0.000 1.357 635 I CB -0.260 37.626 38.000 -0.190 0.000 1.051 635 I HN 0.055 nan 8.210 nan 0.000 0.409 636 A N 0.298 122.983 122.820 -0.225 0.000 1.902 636 A HA -0.159 3.780 4.320 -0.635 0.000 0.217 636 A C 2.431 179.992 177.584 -0.039 0.000 1.181 636 A CA 1.779 53.639 52.037 -0.296 0.000 0.623 636 A CB -0.985 17.576 19.000 -0.732 0.000 0.818 636 A HN 0.240 nan 8.150 nan 0.000 0.443 637 V N 0.026 119.949 119.914 0.015 0.000 2.255 637 V HA -0.287 3.452 4.120 -0.635 0.000 0.247 637 V C 2.597 178.715 176.094 0.041 0.000 1.051 637 V CA 2.159 64.488 62.300 0.048 0.000 1.018 637 V CB -0.798 30.967 31.823 -0.097 0.000 0.641 637 V HN 0.574 nan 8.190 nan 0.000 0.445 638 L N -1.454 119.763 121.223 -0.010 0.000 2.046 638 L HA -0.206 3.753 4.340 -0.635 0.000 0.208 638 L C 2.486 179.404 176.870 0.079 0.000 1.077 638 L CA 1.962 56.807 54.840 0.009 0.000 0.747 638 L CB -0.726 41.332 42.059 -0.001 0.000 0.896 638 L HN 0.419 nan 8.230 nan 0.000 0.432 639 Y N 0.461 120.721 120.300 -0.066 0.000 2.165 639 Y HA -0.288 3.881 4.550 -0.635 0.000 0.286 639 Y C 2.733 178.626 175.900 -0.011 0.000 1.155 639 Y CA 1.765 59.815 58.100 -0.083 0.000 1.164 639 Y CB -0.277 38.062 38.460 -0.203 0.000 0.978 639 Y HN 0.072 nan 8.280 nan 0.000 0.513 640 S N 0.117 115.805 115.700 -0.020 0.000 2.356 640 S HA -0.156 3.933 4.470 -0.635 0.000 0.223 640 S C 1.778 176.366 174.600 -0.019 0.000 1.032 640 S CA 1.473 59.645 58.200 -0.047 0.000 1.005 640 S CB -0.745 62.539 63.200 0.141 0.000 0.867 640 S HN 0.432 nan 8.310 nan 0.000 0.449 641 F N 2.065 121.963 119.950 -0.086 0.000 2.095 641 F HA -0.135 4.010 4.527 -0.636 0.000 0.298 641 F C 2.698 178.439 175.800 -0.097 0.000 1.104 641 F CA 1.240 59.207 58.000 -0.055 0.000 1.232 641 F CB -0.846 38.151 39.000 -0.006 0.000 0.987 641 F HN 0.223 nan 8.300 nan 0.000 0.475 642 Q N -0.656 119.183 119.800 0.066 0.000 2.135 642 Q HA -0.176 3.783 4.340 -0.635 0.000 0.204 642 Q C 2.336 178.251 176.000 -0.142 0.000 0.981 642 Q CA 1.871 57.649 55.803 -0.042 0.000 0.856 642 Q CB -0.415 28.297 28.738 -0.043 0.000 0.902 642 Q HN 0.287 nan 8.270 nan 0.000 0.425 643 S N 0.891 116.424 115.700 -0.279 0.000 2.402 643 S HA -0.093 3.996 4.470 -0.635 0.000 0.229 643 S C 0.880 175.362 174.600 -0.196 0.000 1.021 643 S CA 1.021 59.031 58.200 -0.317 0.000 0.974 643 S CB -0.005 62.868 63.200 -0.546 0.000 0.800 643 S HN 0.315 nan 8.310 nan 0.000 0.484 644 D N 0.669 120.963 120.400 -0.177 0.000 2.325 644 D HA 0.174 4.433 4.640 -0.635 0.000 0.225 644 D C 0.049 176.279 176.300 -0.117 0.000 1.096 644 D CA 0.124 54.036 54.000 -0.147 0.000 0.844 644 D CB -0.087 40.603 40.800 -0.182 0.000 0.925 644 D HN 0.126 nan 8.370 nan 0.000 0.513 645 K N -0.447 119.895 120.400 -0.097 0.000 3.156 645 K HA -0.148 3.791 4.320 -0.635 0.000 0.266 645 K C -0.877 175.688 176.600 -0.058 0.000 0.966 645 K CA 0.219 56.464 56.287 -0.070 0.000 0.719 645 K CB -1.316 31.144 32.500 -0.067 0.000 1.333 645 K HN 0.015 nan 8.250 nan 0.000 0.468 646 V N 1.104 120.993 119.914 -0.042 0.000 2.398 646 V HA 0.178 3.917 4.120 -0.635 0.000 0.286 646 V C 0.757 176.925 176.094 0.124 0.000 1.026 646 V CA -0.807 61.497 62.300 0.006 0.000 0.868 646 V CB 1.870 33.617 31.823 -0.127 0.000 0.982 646 V HN 0.300 nan 8.190 nan 0.000 0.443 647 T N 6.505 121.095 114.554 0.060 0.000 2.905 647 T HA 0.330 4.299 4.350 -0.635 0.000 0.299 647 T C -0.235 174.549 174.700 0.141 0.000 1.024 647 T CA 0.983 63.055 62.100 -0.048 0.000 1.151 647 T CB -0.001 68.686 68.868 -0.301 0.000 0.987 647 T HN 0.577 nan 8.240 nan 0.000 0.535 648 I N 2.374 122.973 120.570 0.048 0.000 2.908 648 I HA 0.594 4.382 4.170 -0.635 0.000 0.300 648 I C -1.560 174.601 176.117 0.073 0.000 1.385 648 I CA -0.937 60.434 61.300 0.118 0.000 1.004 648 I CB 1.928 39.939 38.000 0.019 0.000 1.309 648 I HN 0.439 nan 8.210 nan 0.000 0.449 649 V N 5.225 125.238 119.914 0.165 0.000 2.588 649 V HA 0.483 4.221 4.120 -0.635 0.000 0.304 649 V C -1.144 175.009 176.094 0.098 0.000 1.042 649 V CA -0.288 62.101 62.300 0.148 0.000 0.877 649 V CB 2.186 34.175 31.823 0.278 0.000 0.996 649 V HN 0.864 nan 8.190 nan 0.000 0.425 650 D N 4.011 124.444 120.400 0.055 0.000 2.329 650 D HA 0.184 4.442 4.640 -0.635 0.000 0.246 650 D C 1.272 177.564 176.300 -0.014 0.000 1.111 650 D CA 0.100 54.111 54.000 0.018 0.000 0.941 650 D CB 0.542 41.325 40.800 -0.029 0.000 1.169 650 D HN 0.730 nan 8.370 nan 0.000 0.441 651 H N 0.388 119.406 119.070 -0.085 0.000 2.456 651 H HA -0.142 4.033 4.556 -0.636 0.000 0.296 651 H C 0.903 176.127 175.328 -0.174 0.000 1.079 651 H CA 1.260 57.214 56.048 -0.157 0.000 1.322 651 H CB -0.525 29.090 29.762 -0.244 0.000 1.388 651 H HN 0.542 nan 8.280 nan 0.000 0.538 652 H N 0.744 119.645 119.070 -0.282 0.000 2.333 652 H HA -0.072 4.103 4.556 -0.635 0.000 0.302 652 H C 2.497 177.813 175.328 -0.019 0.000 1.075 652 H CA 1.399 57.372 56.048 -0.125 0.000 1.348 652 H CB -0.151 29.505 29.762 -0.177 0.000 1.393 652 H HN 0.411 nan 8.280 nan 0.000 0.509 653 S N 0.759 116.517 115.700 0.097 0.000 2.368 653 S HA -0.115 3.974 4.470 -0.635 0.000 0.225 653 S C 2.426 177.099 174.600 0.122 0.000 1.030 653 S CA 1.157 59.415 58.200 0.096 0.000 0.999 653 S CB -0.277 62.967 63.200 0.074 0.000 0.844 653 S HN 0.451 nan 8.310 nan 0.000 0.459 654 A N 0.875 123.768 122.820 0.122 0.000 1.898 654 A HA -0.039 3.899 4.320 -0.635 0.000 0.216 654 A C 2.492 180.184 177.584 0.179 0.000 1.181 654 A CA 2.248 54.380 52.037 0.158 0.000 0.620 654 A CB -1.528 17.558 19.000 0.144 0.000 0.819 654 A HN 0.794 nan 8.150 nan 0.000 0.442 655 T N -2.378 112.265 114.554 0.148 0.000 2.942 655 T HA -0.074 3.894 4.350 -0.635 0.000 0.265 655 T C 1.739 176.576 174.700 0.228 0.000 1.062 655 T CA 1.245 63.457 62.100 0.186 0.000 1.139 655 T CB -0.268 68.671 68.868 0.118 0.000 0.883 655 T HN 0.582 nan 8.240 nan 0.000 0.468 656 E N 1.281 121.586 120.200 0.174 0.000 2.058 656 E HA -0.153 3.816 4.350 -0.635 0.000 0.194 656 E C 2.303 178.993 176.600 0.150 0.000 0.997 656 E CA 1.386 57.876 56.400 0.149 0.000 0.801 656 E CB -0.231 29.539 29.700 0.118 0.000 0.746 656 E HN 0.527 nan 8.360 nan 0.000 0.450 657 S N 0.203 116.002 115.700 0.165 0.000 2.368 657 S HA -0.147 3.942 4.470 -0.635 0.000 0.225 657 S C 1.503 176.222 174.600 0.199 0.000 1.030 657 S CA 1.087 59.384 58.200 0.162 0.000 0.999 657 S CB -0.445 62.857 63.200 0.170 0.000 0.844 657 S HN 0.372 nan 8.310 nan 0.000 0.459 658 F N 2.268 122.291 119.950 0.123 0.000 2.134 658 F HA -0.095 4.050 4.527 -0.635 0.000 0.299 658 F C 1.872 177.770 175.800 0.164 0.000 1.097 658 F CA 1.049 59.141 58.000 0.153 0.000 1.264 658 F CB -0.238 38.835 39.000 0.121 0.000 1.001 658 F HN 0.102 nan 8.300 nan 0.000 0.479 659 I N 0.616 121.246 120.570 0.101 0.000 2.252 659 I HA -0.276 3.512 4.170 -0.635 0.000 0.245 659 I C 2.428 178.511 176.117 -0.057 0.000 1.102 659 I CA 1.378 62.682 61.300 0.007 0.000 1.385 659 I CB -1.240 36.825 38.000 0.109 0.000 1.064 659 I HN 0.221 nan 8.210 nan 0.000 0.414 660 K N 0.216 120.619 120.400 0.005 0.000 2.032 660 K HA -0.287 3.652 4.320 -0.635 0.000 0.209 660 K C 2.330 178.921 176.600 -0.015 0.000 1.048 660 K CA 1.917 58.208 56.287 0.008 0.000 0.927 660 K CB -0.270 32.258 32.500 0.046 0.000 0.712 660 K HN 0.300 nan 8.250 nan 0.000 0.441 661 H N 0.593 119.586 119.070 -0.128 0.000 2.321 661 H HA -0.125 4.050 4.556 -0.635 0.000 0.300 661 H C 2.117 177.310 175.328 -0.225 0.000 1.087 661 H CA 2.388 58.343 56.048 -0.156 0.000 1.319 661 H CB -0.201 29.466 29.762 -0.159 0.000 1.379 661 H HN 0.193 nan 8.280 nan 0.000 0.501 662 M N 0.181 119.456 119.600 -0.542 0.000 2.080 662 M HA -0.207 3.892 4.480 -0.635 0.000 0.260 662 M C 1.906 178.142 176.300 -0.106 0.000 1.068 662 M CA 2.269 57.307 55.300 -0.436 0.000 1.109 662 M CB -0.071 32.276 32.600 -0.421 0.000 1.342 662 M HN 0.467 nan 8.290 nan 0.000 0.405 663 E N 0.110 120.255 120.200 -0.092 0.000 2.077 663 E HA -0.197 3.772 4.350 -0.635 0.000 0.193 663 E C 1.721 178.316 176.600 -0.008 0.000 0.989 663 E CA 1.383 57.768 56.400 -0.026 0.000 0.800 663 E CB -0.208 29.464 29.700 -0.046 0.000 0.746 663 E HN 0.574 nan 8.360 nan 0.000 0.452 664 N N 1.029 119.695 118.700 -0.057 0.000 2.061 664 N HA -0.187 4.172 4.740 -0.635 0.000 0.193 664 N C 1.660 177.128 175.510 -0.070 0.000 1.030 664 N CA 1.061 54.084 53.050 -0.045 0.000 0.856 664 N CB -0.237 38.233 38.487 -0.027 0.000 1.023 664 N HN 0.191 nan 8.380 nan 0.000 0.424 665 E N 0.153 120.237 120.200 -0.194 0.000 2.077 665 E HA -0.146 3.822 4.350 -0.635 0.000 0.193 665 E C 1.999 178.513 176.600 -0.144 0.000 0.989 665 E CA 0.790 57.049 56.400 -0.235 0.000 0.800 665 E CB -0.442 28.983 29.700 -0.458 0.000 0.746 665 E HN 0.511 nan 8.360 nan 0.000 0.452 666 Y N 1.510 121.734 120.300 -0.126 0.000 2.181 666 Y HA -0.203 3.965 4.550 -0.635 0.000 0.288 666 Y C 2.652 178.528 175.900 -0.040 0.000 1.146 666 Y CA 2.071 60.136 58.100 -0.060 0.000 1.164 666 Y CB -0.085 38.346 38.460 -0.049 0.000 0.982 666 Y HN 0.107 nan 8.280 nan 0.000 0.515 667 R N -0.585 119.980 120.500 0.107 0.000 2.073 667 R HA -0.088 3.870 4.340 -0.635 0.000 0.229 667 R C 2.282 178.595 176.300 0.022 0.000 1.120 667 R CA 1.581 57.714 56.100 0.054 0.000 0.967 667 R CB -1.495 28.825 30.300 0.032 0.000 0.862 667 R HN 0.481 nan 8.270 nan 0.000 0.436 668 C N -0.863 118.441 119.300 0.006 0.000 2.504 668 C HA 0.334 4.413 4.460 -0.635 0.000 0.279 668 C C 2.330 177.314 174.990 -0.010 0.000 1.358 668 C CA -0.026 58.995 59.018 0.004 0.000 1.747 668 C CB -0.352 27.399 27.740 0.019 0.000 2.037 668 C HN 0.511 nan 8.230 nan 0.000 0.503 669 R N 0.060 120.536 120.500 -0.040 0.000 2.419 669 R HA 0.293 4.252 4.340 -0.635 0.000 0.235 669 R C 1.540 177.793 176.300 -0.078 0.000 0.899 669 R CA 0.848 56.910 56.100 -0.064 0.000 1.048 669 R CB 0.426 30.662 30.300 -0.107 0.000 1.182 669 R HN 0.683 nan 8.270 nan 0.000 0.544 670 G N 0.077 108.833 108.800 -0.074 0.000 2.143 670 G HA2 -0.180 3.399 3.960 -0.635 0.000 0.249 670 G HA3 -0.180 3.399 3.960 -0.635 0.000 0.249 670 G C 0.136 174.909 174.900 -0.213 0.000 0.981 670 G CA 0.119 45.183 45.100 -0.060 0.000 0.665 670 G HN 0.789 nan 8.290 nan 0.000 0.528 671 G N -2.446 106.067 108.800 -0.478 0.000 2.336 671 G HA2 0.522 4.101 3.960 -0.635 0.000 0.300 671 G HA3 0.522 4.101 3.960 -0.635 0.000 0.300 671 G C -0.812 173.719 174.900 -0.616 0.000 1.375 671 G CA 0.402 44.947 45.100 -0.925 0.000 0.885 671 G HN 1.873 nan 8.290 nan 0.000 0.599 672 C N 2.327 121.308 119.300 -0.532 0.000 3.102 672 C HA 0.630 4.709 4.460 -0.635 0.000 0.363 672 C C -2.497 172.384 174.990 -0.181 0.000 1.048 672 C CA -1.172 57.679 59.018 -0.280 0.000 1.330 672 C CB 0.594 28.186 27.740 -0.247 0.000 1.771 672 C HN 0.700 nan 8.230 nan 0.000 0.526 673 P HA 0.373 nan 4.420 nan 0.000 0.264 673 P C -0.518 176.669 177.300 -0.189 0.000 1.193 673 P CA 0.740 63.464 63.100 -0.627 0.000 0.763 673 P CB 0.958 32.030 31.700 -1.047 0.000 0.810 674 A N 2.536 125.321 122.820 -0.058 0.000 2.486 674 A HA 0.451 4.390 4.320 -0.635 0.000 0.300 674 A C -1.139 176.493 177.584 0.080 0.000 1.048 674 A CA -0.541 51.547 52.037 0.086 0.000 0.696 674 A CB 1.386 20.561 19.000 0.293 0.000 1.278 674 A HN 0.444 nan 8.150 nan 0.000 0.405 675 D N 1.743 122.180 120.400 0.062 0.000 2.454 675 D HA 0.163 4.422 4.640 -0.635 0.000 0.225 675 D C 0.680 177.117 176.300 0.228 0.000 1.081 675 D CA -0.523 53.549 54.000 0.119 0.000 0.864 675 D CB 0.424 41.233 40.800 0.014 0.000 1.040 675 D HN 0.592 nan 8.370 nan 0.000 0.517 676 W N 4.097 125.436 121.300 0.066 0.000 2.342 676 W HA -0.229 4.050 4.660 -0.635 0.000 0.297 676 W C 1.571 178.132 176.519 0.070 0.000 1.213 676 W CA 1.045 58.418 57.345 0.048 0.000 1.251 676 W CB 0.103 29.568 29.460 0.009 0.000 1.136 676 W HN 0.297 nan 8.180 nan 0.000 0.526 677 V N -0.196 120.041 119.914 0.539 0.000 2.380 677 V HA -0.333 3.406 4.120 -0.635 0.000 0.251 677 V C 1.564 177.785 176.094 0.212 0.000 1.063 677 V CA 2.239 64.794 62.300 0.425 0.000 1.055 677 V CB -0.976 31.102 31.823 0.425 0.000 0.657 677 V HN 0.317 nan 8.190 nan 0.000 0.455 678 W N -1.513 119.786 121.300 -0.001 0.000 2.704 678 W HA 0.237 4.515 4.660 -0.637 0.000 0.266 678 W C 2.196 178.621 176.519 -0.157 0.000 1.266 678 W CA -0.076 57.234 57.345 -0.058 0.000 1.377 678 W CB -0.170 29.277 29.460 -0.023 0.000 1.082 678 W HN 0.078 nan 8.180 nan 0.000 0.608 679 I N -0.063 120.499 120.570 -0.014 0.000 2.286 679 I HA -0.085 3.704 4.170 -0.635 0.000 0.245 679 I C 0.647 176.578 176.117 -0.311 0.000 1.104 679 I CA 0.832 61.992 61.300 -0.233 0.000 1.397 679 I CB -1.467 36.334 38.000 -0.332 0.000 1.072 679 I HN -0.406 nan 8.210 nan 0.000 0.417 680 V N 4.075 123.707 119.914 -0.471 0.000 2.485 680 V HA 0.064 3.803 4.120 -0.635 0.000 0.287 680 V C -1.889 174.026 176.094 -0.297 0.000 1.022 680 V CA -0.985 61.010 62.300 -0.508 0.000 1.067 680 V CB 0.023 31.240 31.823 -1.011 0.000 0.967 680 V HN 0.123 nan 8.190 nan 0.000 0.479 681 P HA 0.138 nan 4.420 nan 0.000 0.270 681 P C -1.912 175.260 177.300 -0.213 0.000 1.223 681 P CA -1.161 61.819 63.100 -0.201 0.000 0.785 681 P CB 0.033 31.612 31.700 -0.201 0.000 0.923 682 P HA 0.029 nan 4.420 nan 0.000 0.245 682 P C -0.023 177.164 177.300 -0.187 0.000 1.212 682 P CA 1.052 64.037 63.100 -0.192 0.000 0.774 682 P CB 0.009 31.593 31.700 -0.194 0.000 0.999 683 M N -5.225 114.224 119.600 -0.253 0.000 2.631 683 M HA 0.542 4.641 4.480 -0.635 0.000 0.288 683 M C -0.115 176.059 176.300 -0.210 0.000 1.260 683 M CA -0.761 54.407 55.300 -0.219 0.000 0.842 683 M CB 1.777 34.234 32.600 -0.238 0.000 1.743 683 M HN -0.408 nan 8.290 nan 0.000 0.461 684 S N 0.183 115.819 115.700 -0.107 0.000 3.477 684 S HA -0.182 3.906 4.470 -0.635 0.000 0.357 684 S C 1.110 175.681 174.600 -0.048 0.000 1.083 684 S CA 0.890 59.070 58.200 -0.034 0.000 1.042 684 S CB -1.836 61.419 63.200 0.090 0.000 0.911 684 S HN 1.164 nan 8.310 nan 0.000 0.490 685 G N 1.405 110.154 108.800 -0.084 0.000 2.529 685 G HA2 -0.298 3.280 3.960 -0.635 0.000 0.219 685 G HA3 -0.298 3.280 3.960 -0.635 0.000 0.219 685 G C 1.410 176.240 174.900 -0.118 0.000 1.177 685 G CA 1.429 46.507 45.100 -0.038 0.000 0.773 685 G HN 0.748 nan 8.290 nan 0.000 0.573 686 S N 0.555 115.945 115.700 -0.517 0.000 2.419 686 S HA -0.057 4.032 4.470 -0.635 0.000 0.233 686 S C 2.209 176.742 174.600 -0.111 0.000 1.016 686 S CA 1.201 58.900 58.200 -0.836 0.000 0.974 686 S CB -0.356 62.319 63.200 -0.874 0.000 0.786 686 S HN 0.577 nan 8.310 nan 0.000 0.492 687 I N 0.732 121.300 120.570 -0.004 0.000 3.812 687 I HA 0.267 4.056 4.170 -0.635 0.000 0.320 687 I C 0.485 176.725 176.117 0.205 0.000 1.276 687 I CA -0.243 61.128 61.300 0.119 0.000 1.164 687 I CB -0.444 37.629 38.000 0.121 0.000 1.009 687 I HN 0.159 nan 8.210 nan 0.000 0.431 688 T N -1.412 113.257 114.554 0.192 0.000 2.902 688 T HA 0.448 4.417 4.350 -0.635 0.000 0.283 688 T C -1.573 173.273 174.700 0.243 0.000 1.009 688 T CA -1.897 60.326 62.100 0.204 0.000 1.051 688 T CB 1.556 70.496 68.868 0.119 0.000 0.999 688 T HN -0.038 nan 8.240 nan 0.000 0.474 689 P HA 0.015 nan 4.420 nan 0.000 0.237 689 P C 1.497 178.956 177.300 0.265 0.000 1.178 689 P CA 0.345 63.592 63.100 0.244 0.000 0.766 689 P CB -0.236 31.575 31.700 0.184 0.000 0.876 690 V N -5.094 114.951 119.914 0.219 0.000 2.878 690 V HA -0.047 3.692 4.120 -0.635 0.000 0.250 690 V C 2.287 178.466 176.094 0.142 0.000 1.075 690 V CA 0.389 62.791 62.300 0.169 0.000 1.096 690 V CB -1.956 29.898 31.823 0.051 0.000 0.724 690 V HN -0.135 nan 8.190 nan 0.000 0.467 691 F N 2.539 122.495 119.950 0.009 0.000 2.091 691 F HA -0.227 3.919 4.527 -0.636 0.000 0.299 691 F C 2.198 178.160 175.800 0.270 0.000 1.103 691 F CA 2.588 60.605 58.000 0.028 0.000 1.228 691 F CB -0.304 38.641 39.000 -0.092 0.000 0.984 691 F HN 0.298 nan 8.300 nan 0.000 0.477 692 H N -1.698 117.695 119.070 0.539 0.000 2.526 692 H HA 0.154 4.328 4.556 -0.635 0.000 0.274 692 H C 0.141 175.716 175.328 0.411 0.000 0.999 692 H CA 0.033 56.367 56.048 0.477 0.000 1.157 692 H CB -0.141 29.898 29.762 0.461 0.000 1.407 692 H HN 0.125 nan 8.280 nan 0.000 0.568 693 Q N 2.030 122.097 119.800 0.445 0.000 2.322 693 Q HA 0.112 4.071 4.340 -0.635 0.000 0.256 693 Q C -0.597 175.631 176.000 0.380 0.000 0.960 693 Q CA -0.325 55.684 55.803 0.343 0.000 0.934 693 Q CB 0.446 29.357 28.738 0.288 0.000 1.200 693 Q HN 0.365 nan 8.270 nan 0.000 0.435 694 E N 3.583 123.956 120.200 0.290 0.000 2.392 694 E HA 0.184 4.152 4.350 -0.635 0.000 0.264 694 E C -0.461 176.282 176.600 0.239 0.000 1.024 694 E CA 0.387 56.930 56.400 0.238 0.000 0.903 694 E CB 0.739 30.555 29.700 0.194 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 2.311 122.059 119.600 0.246 0.000 2.619 695 M HA 0.431 4.530 4.480 -0.635 0.000 0.297 695 M C -1.043 175.380 176.300 0.205 0.000 1.229 695 M CA -0.726 54.733 55.300 0.264 0.000 0.860 695 M CB 1.735 34.529 32.600 0.324 0.000 1.741 695 M HN 0.233 nan 8.290 nan 0.000 0.462 696 L N 1.458 122.811 121.223 0.218 0.000 2.341 696 L HA 0.521 4.480 4.340 -0.635 0.000 0.278 696 L C -0.576 176.380 176.870 0.144 0.000 1.005 696 L CA -0.445 54.524 54.840 0.215 0.000 0.818 696 L CB 1.688 43.933 42.059 0.310 0.000 1.259 696 L HN 0.695 nan 8.230 nan 0.000 0.418 697 N N 2.820 121.599 118.700 0.132 0.000 2.408 697 N HA 0.558 4.917 4.740 -0.635 0.000 0.280 697 N C -1.748 173.837 175.510 0.125 0.000 1.002 697 N CA -0.387 52.674 53.050 0.019 0.000 0.907 697 N CB 1.377 39.886 38.487 0.038 0.000 1.161 697 N HN 0.511 nan 8.380 nan 0.000 0.488 698 Y N 0.260 120.577 120.300 0.028 0.000 2.624 698 Y HA 0.487 4.655 4.550 -0.635 0.000 0.334 698 Y C -1.361 174.540 175.900 0.001 0.000 1.155 698 Y CA -1.354 56.759 58.100 0.021 0.000 1.046 698 Y CB 0.728 39.214 38.460 0.042 0.000 1.316 698 Y HN 0.186 nan 8.280 nan 0.000 0.457 699 R N 2.777 123.386 120.500 0.182 0.000 2.229 699 R HA 0.573 4.531 4.340 -0.635 0.000 0.332 699 R C -1.299 175.069 176.300 0.114 0.000 0.989 699 R CA -0.599 55.545 56.100 0.072 0.000 0.842 699 R CB 1.357 31.680 30.300 0.039 0.000 1.119 699 R HN 0.754 nan 8.270 nan 0.000 0.456 700 L N 1.987 123.248 121.223 0.063 0.000 2.331 700 L HA 0.489 4.448 4.340 -0.635 0.000 0.275 700 L C 0.736 177.611 176.870 0.008 0.000 1.022 700 L CA -0.816 54.060 54.840 0.059 0.000 0.812 700 L CB 2.053 44.147 42.059 0.058 0.000 1.257 700 L HN 0.636 nan 8.230 nan 0.000 0.435 701 T N -0.785 113.783 114.554 0.024 0.000 2.945 701 T HA 0.576 4.545 4.350 -0.635 0.000 0.286 701 T C -2.624 172.111 174.700 0.060 0.000 1.025 701 T CA -2.256 59.852 62.100 0.012 0.000 1.039 701 T CB 1.620 70.503 68.868 0.024 0.000 1.068 701 T HN 0.191 nan 8.240 nan 0.000 0.497 702 P HA 0.287 nan 4.420 nan 0.000 0.269 702 P C -0.558 176.639 177.300 -0.173 0.000 1.217 702 P CA -0.160 62.894 63.100 -0.078 0.000 0.783 702 P CB 0.464 32.102 31.700 -0.102 0.000 0.898 703 S N 0.272 115.820 115.700 -0.253 0.000 2.579 703 S HA 0.654 4.743 4.470 -0.635 0.000 0.272 703 S C -1.228 173.133 174.600 -0.399 0.000 1.141 703 S CA -0.827 57.207 58.200 -0.276 0.000 0.843 703 S CB 0.737 63.858 63.200 -0.131 0.000 1.122 703 S HN 0.119 nan 8.310 nan 0.000 0.468 704 F N 1.327 121.196 119.950 -0.135 0.000 2.404 704 F HA 0.628 4.774 4.527 -0.636 0.000 0.339 704 F C 0.923 176.619 175.800 -0.173 0.000 1.105 704 F CA -0.282 57.634 58.000 -0.141 0.000 1.087 704 F CB 1.241 40.119 39.000 -0.204 0.000 1.143 704 F HN 0.492 nan 8.300 nan 0.000 0.491 705 E N 1.871 122.103 120.200 0.054 0.000 2.369 705 E HA 0.274 4.243 4.350 -0.635 0.000 0.270 705 E C -1.236 175.328 176.600 -0.060 0.000 0.909 705 E CA -0.927 55.435 56.400 -0.064 0.000 0.775 705 E CB 2.006 31.705 29.700 -0.002 0.000 1.270 705 E HN 0.490 nan 8.360 nan 0.000 0.445 706 Y N 1.005 121.324 120.300 0.033 0.000 2.357 706 Y HA 0.112 4.280 4.550 -0.637 0.000 0.340 706 Y C 1.122 177.019 175.900 -0.005 0.000 1.260 706 Y CA 0.058 58.165 58.100 0.012 0.000 1.425 706 Y CB 0.882 39.340 38.460 -0.003 0.000 1.326 706 Y HN 0.309 nan 8.280 nan 0.000 0.580 707 Q N 1.728 121.627 119.800 0.165 0.000 2.418 707 Q HA 0.517 4.476 4.340 -0.635 0.000 0.282 707 Q C -3.123 172.843 176.000 -0.057 0.000 1.044 707 Q CA -2.321 53.503 55.803 0.036 0.000 0.813 707 Q CB 2.061 30.809 28.738 0.016 0.000 1.428 707 Q HN 0.300 nan 8.270 nan 0.000 0.402 708 P HA 0.104 nan 4.420 nan 0.000 0.269 708 P C -0.777 176.302 177.300 -0.368 0.000 1.209 708 P CA -0.071 62.903 63.100 -0.210 0.000 0.776 708 P CB 0.419 32.009 31.700 -0.183 0.000 0.876 709 D N 3.252 123.317 120.400 -0.558 0.000 2.493 709 D HA -0.006 4.253 4.640 -0.635 0.000 0.240 709 D C -1.090 174.530 176.300 -1.134 0.000 1.142 709 D CA -0.966 52.406 54.000 -1.048 0.000 0.872 709 D CB 0.403 40.235 40.800 -1.614 0.000 1.173 709 D HN 0.274 nan 8.370 nan 0.000 0.467 710 P HA -0.105 nan 4.420 nan 0.000 0.223 710 P C 1.319 178.104 177.300 -0.858 0.000 1.151 710 P CA 0.846 63.348 63.100 -0.996 0.000 0.787 710 P CB -0.106 30.746 31.700 -1.414 0.000 0.788 711 W N 0.551 121.425 121.300 -0.709 0.000 2.465 711 W HA 0.045 4.321 4.660 -0.641 0.000 0.268 711 W C 1.390 177.928 176.519 0.032 0.000 1.242 711 W CA 0.400 57.623 57.345 -0.204 0.000 1.248 711 W CB -2.098 27.387 29.460 0.042 0.000 1.118 711 W HN -0.169 nan 8.180 nan 0.000 0.587 712 N N 0.783 119.402 118.700 -0.135 0.000 2.250 712 N HA -0.095 4.263 4.740 -0.635 0.000 0.181 712 N C 1.516 177.024 175.510 -0.004 0.000 1.017 712 N CA 2.354 55.393 53.050 -0.019 0.000 0.866 712 N CB -0.919 37.489 38.487 -0.131 0.000 0.985 712 N HN 0.259 nan 8.380 nan 0.000 0.429 713 T N -0.530 113.972 114.554 -0.086 0.000 2.894 713 T HA -0.086 3.883 4.350 -0.635 0.000 0.258 713 T C 0.802 175.523 174.700 0.035 0.000 1.043 713 T CA 0.440 62.513 62.100 -0.045 0.000 1.141 713 T CB -0.498 68.309 68.868 -0.102 0.000 0.873 713 T HN 0.261 nan 8.240 nan 0.000 0.449 714 H N 3.145 122.187 119.070 -0.048 0.000 3.107 714 H HA 0.267 4.444 4.556 -0.632 0.000 0.301 714 H C -0.169 175.151 175.328 -0.013 0.000 0.981 714 H CA -0.886 55.130 56.048 -0.054 0.000 1.443 714 H CB 0.095 29.828 29.762 -0.047 0.000 1.479 714 H HN 0.055 nan 8.280 nan 0.000 0.564 715 V N 4.385 124.008 119.914 -0.486 0.000 2.387 715 V HA 0.122 3.861 4.120 -0.635 0.000 0.260 715 V C 0.401 176.143 176.094 -0.586 0.000 1.054 715 V CA -1.007 61.080 62.300 -0.355 0.000 0.967 715 V CB -0.821 30.877 31.823 -0.209 0.000 1.036 715 V HN 0.615 nan 8.190 nan 0.000 0.481 716 W N 0.000 121.146 121.300 -0.256 0.000 2.388 716 W HA 0.000 4.274 4.660 -0.643 0.000 0.303 716 W CA 0.000 57.273 57.345 -0.121 0.000 1.226 716 W CB 0.000 29.483 29.460 0.038 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535