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 1mmv_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.226 176.300 -0.123 0.000 0.893 299 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 299 R CB 0.000 30.338 30.300 0.063 0.000 0.687 300 F N 3.197 123.208 119.950 0.102 0.000 2.385 300 F HA 0.451 4.593 4.527 -0.641 0.000 0.360 300 F C -0.002 175.848 175.800 0.084 0.000 1.122 300 F CA -0.511 57.568 58.000 0.130 0.000 1.090 300 F CB 1.098 40.138 39.000 0.068 0.000 1.150 300 F HN 0.099 nan 8.300 nan 0.000 0.472 301 L N 3.995 125.323 121.223 0.176 0.000 2.360 301 L HA 0.528 4.484 4.340 -0.641 0.000 0.271 301 L C -0.097 176.832 176.870 0.097 0.000 1.057 301 L CA -0.829 54.036 54.840 0.042 0.000 0.803 301 L CB 1.402 43.356 42.059 -0.175 0.000 1.207 301 L HN 0.531 nan 8.230 nan 0.000 0.445 302 K N 1.245 121.682 120.400 0.062 0.000 2.259 302 K HA 0.722 4.657 4.320 -0.641 0.000 0.249 302 K C -1.414 175.198 176.600 0.020 0.000 0.942 302 K CA -0.787 55.527 56.287 0.045 0.000 0.816 302 K CB 2.766 35.276 32.500 0.016 0.000 1.155 302 K HN 0.193 nan 8.250 nan 0.000 0.428 303 V N 2.298 122.195 119.914 -0.028 0.000 2.588 303 V HA 0.350 4.086 4.120 -0.641 0.000 0.304 303 V C -0.728 175.298 176.094 -0.113 0.000 1.042 303 V CA -0.802 61.472 62.300 -0.043 0.000 0.877 303 V CB 1.891 33.684 31.823 -0.050 0.000 0.996 303 V HN 0.669 nan 8.190 nan 0.000 0.425 304 K N 3.784 124.128 120.400 -0.094 0.000 2.259 304 K HA 0.452 4.388 4.320 -0.641 0.000 0.252 304 K C -0.796 175.704 176.600 -0.166 0.000 0.936 304 K CA -0.717 55.430 56.287 -0.233 0.000 0.810 304 K CB 1.620 33.830 32.500 -0.483 0.000 1.143 304 K HN 0.688 nan 8.250 nan 0.000 0.427 305 N N 4.012 122.611 118.700 -0.168 0.000 2.457 305 N HA 0.101 4.457 4.740 -0.641 0.000 0.250 305 N C -0.453 175.028 175.510 -0.049 0.000 0.982 305 N CA -0.368 52.693 53.050 0.018 0.000 0.941 305 N CB 0.452 38.963 38.487 0.041 0.000 1.120 305 N HN 0.643 nan 8.380 nan 0.000 0.505 306 W N 2.144 123.518 121.300 0.123 0.000 3.096 306 W HA 0.136 4.411 4.660 -0.641 0.000 0.241 306 W C 1.816 178.380 176.519 0.074 0.000 1.316 306 W CA -0.204 57.205 57.345 0.106 0.000 1.520 306 W CB 0.261 29.805 29.460 0.140 0.000 1.128 306 W HN 0.647 nan 8.180 nan 0.000 0.707 307 E N -0.536 119.773 120.200 0.183 0.000 2.330 307 E HA -0.067 3.898 4.350 -0.641 0.000 0.200 307 E C 1.732 178.340 176.600 0.014 0.000 0.922 307 E CA 1.450 57.871 56.400 0.035 0.000 0.935 307 E CB 0.291 29.956 29.700 -0.058 0.000 0.917 307 E HN 0.198 nan 8.360 nan 0.000 0.491 308 T N -2.534 112.028 114.554 0.012 0.000 3.040 308 T HA 0.153 4.119 4.350 -0.641 0.000 0.266 308 T C 0.450 175.118 174.700 -0.053 0.000 1.005 308 T CA 0.243 62.334 62.100 -0.016 0.000 0.906 308 T CB 0.451 69.315 68.868 -0.007 0.000 1.082 308 T HN 0.014 nan 8.240 nan 0.000 0.531 309 D N 0.251 120.595 120.400 -0.093 0.000 2.978 309 D HA -0.141 4.114 4.640 -0.641 0.000 0.205 309 D C 0.109 176.306 176.300 -0.171 0.000 1.093 309 D CA 0.640 54.538 54.000 -0.169 0.000 1.006 309 D CB -1.645 39.080 40.800 -0.125 0.000 1.116 309 D HN 0.435 nan 8.370 nan 0.000 0.419 310 V N 1.201 121.040 119.914 -0.124 0.000 2.617 310 V HA 0.067 3.802 4.120 -0.641 0.000 0.304 310 V C 0.909 176.908 176.094 -0.159 0.000 1.040 310 V CA 0.289 62.518 62.300 -0.119 0.000 1.149 310 V CB 1.472 33.241 31.823 -0.090 0.000 0.914 310 V HN -0.040 nan 8.190 nan 0.000 0.487 311 V N 6.674 126.497 119.914 -0.151 0.000 2.495 311 V HA 0.541 4.277 4.120 -0.641 0.000 0.298 311 V C -0.192 175.805 176.094 -0.160 0.000 1.031 311 V CA -0.569 61.633 62.300 -0.163 0.000 0.871 311 V CB 1.735 33.474 31.823 -0.140 0.000 0.988 311 V HN 0.633 nan 8.190 nan 0.000 0.432 312 L N 3.174 124.264 121.223 -0.222 0.000 2.362 312 L HA 0.662 4.618 4.340 -0.641 0.000 0.271 312 L C -0.032 176.777 176.870 -0.101 0.000 1.002 312 L CA -0.435 54.243 54.840 -0.270 0.000 0.818 312 L CB 2.451 44.039 42.059 -0.786 0.000 1.298 312 L HN 0.540 nan 8.230 nan 0.000 0.420 313 T N 0.317 114.926 114.554 0.092 0.000 2.829 313 T HA 0.229 4.194 4.350 -0.641 0.000 0.282 313 T C -0.752 174.190 174.700 0.404 0.000 0.990 313 T CA -0.404 61.818 62.100 0.204 0.000 1.028 313 T CB 1.480 70.443 68.868 0.158 0.000 0.951 313 T HN 0.440 nan 8.240 nan 0.000 0.460 314 D N 1.746 122.380 120.400 0.390 0.000 2.344 314 D HA 0.282 4.537 4.640 -0.641 0.000 0.239 314 D C 0.720 177.205 176.300 0.309 0.000 1.064 314 D CA -0.399 53.818 54.000 0.361 0.000 0.829 314 D CB 1.681 42.708 40.800 0.377 0.000 1.129 314 D HN 0.647 nan 8.370 nan 0.000 0.506 315 T N 0.817 115.462 114.554 0.151 0.000 2.955 315 T HA 0.054 4.020 4.350 -0.641 0.000 0.251 315 T C 2.073 176.636 174.700 -0.228 0.000 1.002 315 T CA -0.244 61.830 62.100 -0.044 0.000 0.970 315 T CB -0.025 68.857 68.868 0.023 0.000 1.091 315 T HN 0.335 nan 8.240 nan 0.000 0.495 316 L N 2.307 123.453 121.223 -0.128 0.000 2.129 316 L HA -0.181 3.774 4.340 -0.641 0.000 0.212 316 L C 3.037 179.705 176.870 -0.337 0.000 1.087 316 L CA 2.090 56.834 54.840 -0.159 0.000 0.757 316 L CB -0.480 41.547 42.059 -0.052 0.000 0.896 316 L HN 0.580 nan 8.230 nan 0.000 0.434 317 H N -0.485 118.207 119.070 -0.630 0.000 2.456 317 H HA -0.173 3.998 4.556 -0.641 0.000 0.296 317 H C 1.907 176.888 175.328 -0.580 0.000 1.079 317 H CA 1.016 56.362 56.048 -1.170 0.000 1.322 317 H CB -0.719 28.337 29.762 -1.176 0.000 1.388 317 H HN 0.413 nan 8.280 nan 0.000 0.538 318 L N 0.528 121.091 121.223 -1.100 0.000 2.633 318 L HA -0.048 3.908 4.340 -0.641 0.000 0.235 318 L C 1.515 178.147 176.870 -0.397 0.000 1.163 318 L CA 0.913 55.301 54.840 -0.753 0.000 0.859 318 L CB -0.108 41.518 42.059 -0.721 0.000 0.973 318 L HN 0.213 nan 8.230 nan 0.000 0.451 319 K N -0.958 119.246 120.400 -0.326 0.000 2.414 319 K HA 0.129 4.064 4.320 -0.641 0.000 0.204 319 K C 0.722 177.256 176.600 -0.111 0.000 1.026 319 K CA -0.153 56.027 56.287 -0.179 0.000 1.108 319 K CB 0.812 33.230 32.500 -0.135 0.000 0.855 319 K HN 0.014 nan 8.250 nan 0.000 0.517 320 S N 0.228 115.845 115.700 -0.138 0.000 2.579 320 S HA 0.046 4.131 4.470 -0.641 0.000 0.275 320 S C 0.990 175.579 174.600 -0.019 0.000 1.345 320 S CA 0.210 58.391 58.200 -0.031 0.000 1.031 320 S CB 1.167 64.352 63.200 -0.024 0.000 0.892 320 S HN 0.250 nan 8.310 nan 0.000 0.529 321 T N 3.411 117.975 114.554 0.017 0.000 3.221 321 T HA 0.343 4.308 4.350 -0.641 0.000 0.250 321 T C 0.469 175.180 174.700 0.019 0.000 0.988 321 T CA -0.155 61.951 62.100 0.010 0.000 1.163 321 T CB -0.494 68.382 68.868 0.013 0.000 1.098 321 T HN 0.548 nan 8.240 nan 0.000 0.422 322 L N 2.322 123.562 121.223 0.029 0.000 2.472 322 L HA 0.394 4.349 4.340 -0.641 0.000 0.260 322 L C 0.506 177.399 176.870 0.037 0.000 1.209 322 L CA -0.362 54.495 54.840 0.029 0.000 0.817 322 L CB 0.307 42.381 42.059 0.026 0.000 1.106 322 L HN 0.370 nan 8.230 nan 0.000 0.479 323 E N -0.584 119.636 120.200 0.033 0.000 2.314 323 E HA 0.110 4.075 4.350 -0.641 0.000 0.262 323 E C 0.406 177.033 176.600 0.044 0.000 1.093 323 E CA 0.083 56.505 56.400 0.037 0.000 0.908 323 E CB 1.085 30.803 29.700 0.030 0.000 1.091 323 E HN 0.714 nan 8.360 nan 0.000 0.425 324 T N -2.208 112.376 114.554 0.049 0.000 3.014 324 T HA 0.254 4.219 4.350 -0.641 0.000 0.250 324 T C 1.335 176.061 174.700 0.044 0.000 1.060 324 T CA 0.334 62.465 62.100 0.051 0.000 1.040 324 T CB 0.331 69.238 68.868 0.064 0.000 0.971 324 T HN 0.758 nan 8.240 nan 0.000 0.497 325 G N 0.347 109.171 108.800 0.040 0.000 2.194 325 G HA2 -0.229 3.346 3.960 -0.641 0.000 0.236 325 G HA3 -0.229 3.346 3.960 -0.641 0.000 0.236 325 G C 0.250 175.173 174.900 0.039 0.000 0.987 325 G CA -0.162 44.961 45.100 0.038 0.000 0.635 325 G HN 0.734 nan 8.290 nan 0.000 0.520 326 C N 0.887 120.210 119.300 0.038 0.000 2.345 326 C HA 0.994 5.069 4.460 -0.641 0.000 0.370 326 C C 0.878 175.887 174.990 0.031 0.000 1.209 326 C CA 0.530 59.569 59.018 0.035 0.000 2.133 326 C CB 1.247 29.006 27.740 0.032 0.000 2.293 326 C HN 1.060 nan 8.230 nan 0.000 0.544 327 T N -1.645 112.925 114.554 0.027 0.000 2.754 327 T HA 0.382 4.347 4.350 -0.641 0.000 0.296 327 T C 0.140 174.824 174.700 -0.027 0.000 1.205 327 T CA -0.446 61.665 62.100 0.017 0.000 1.009 327 T CB 1.053 69.957 68.868 0.059 0.000 1.368 327 T HN 0.458 nan 8.240 nan 0.000 0.509 328 E N -0.180 119.958 120.200 -0.103 0.000 2.268 328 E HA -0.037 3.929 4.350 -0.641 0.000 0.195 328 E C 1.534 177.948 176.600 -0.309 0.000 0.995 328 E CA 1.244 57.506 56.400 -0.229 0.000 0.836 328 E CB -0.211 29.284 29.700 -0.343 0.000 0.763 328 E HN 0.596 nan 8.360 nan 0.000 0.491 329 H N -1.287 117.787 119.070 0.007 0.000 2.595 329 H HA 0.376 4.547 4.556 -0.641 0.000 0.265 329 H C 0.319 175.650 175.328 0.005 0.000 0.953 329 H CA 0.245 56.296 56.048 0.005 0.000 1.197 329 H CB 1.158 30.924 29.762 0.006 0.000 1.438 329 H HN 0.102 nan 8.280 nan 0.000 0.531 330 I N 0.417 121.045 120.570 0.098 0.000 2.722 330 I HA 0.183 3.968 4.170 -0.641 0.000 0.292 330 I C -1.231 174.909 176.117 0.038 0.000 1.267 330 I CA -0.746 60.592 61.300 0.063 0.000 1.036 330 I CB 2.316 40.356 38.000 0.067 0.000 1.281 330 I HN 0.010 nan 8.210 nan 0.000 0.423 331 C N 7.713 127.029 119.300 0.027 0.000 2.303 331 C HA 0.566 4.641 4.460 -0.641 0.000 0.326 331 C C 0.635 175.643 174.990 0.030 0.000 1.285 331 C CA -0.486 58.545 59.018 0.022 0.000 1.675 331 C CB 0.476 28.220 27.740 0.008 0.000 2.289 331 C HN 0.843 nan 8.230 nan 0.000 0.512 332 M N 5.042 124.665 119.600 0.037 0.000 2.771 332 M HA 0.212 4.308 4.480 -0.641 0.000 0.341 332 M C 1.772 178.106 176.300 0.058 0.000 1.226 332 M CA -0.010 55.317 55.300 0.045 0.000 0.955 332 M CB 0.204 32.831 32.600 0.044 0.000 1.318 332 M HN 0.985 nan 8.290 nan 0.000 0.514 333 G N 1.259 110.093 108.800 0.057 0.000 2.485 333 G HA2 -0.235 3.341 3.960 -0.641 0.000 0.221 333 G HA3 -0.235 3.341 3.960 -0.641 0.000 0.221 333 G C 1.464 176.435 174.900 0.117 0.000 1.115 333 G CA 1.562 46.709 45.100 0.079 0.000 0.751 333 G HN 0.590 nan 8.290 nan 0.000 0.567 334 S N -0.370 115.393 115.700 0.106 0.000 2.577 334 S HA 0.355 4.441 4.470 -0.641 0.000 0.219 334 S C 0.635 175.314 174.600 0.132 0.000 0.962 334 S CA -0.609 57.671 58.200 0.134 0.000 0.921 334 S CB 0.113 63.373 63.200 0.101 0.000 0.789 334 S HN 0.024 nan 8.310 nan 0.000 0.497 335 I N 2.356 122.992 120.570 0.110 0.000 2.416 335 I HA 0.230 4.016 4.170 -0.641 0.000 0.288 335 I C 1.509 177.700 176.117 0.124 0.000 1.051 335 I CA -0.190 61.166 61.300 0.094 0.000 1.375 335 I CB 0.409 38.447 38.000 0.064 0.000 1.407 335 I HN 0.305 nan 8.210 nan 0.000 0.516 336 M N 6.556 126.234 119.600 0.130 0.000 2.149 336 M HA -0.136 3.959 4.480 -0.641 0.000 0.261 336 M C -0.059 176.273 176.300 0.053 0.000 1.064 336 M CA 1.949 57.347 55.300 0.163 0.000 1.102 336 M CB 0.126 32.800 32.600 0.124 0.000 1.369 336 M HN 0.537 nan 8.290 nan 0.000 0.408 337 L N -2.202 119.027 121.223 0.008 0.000 2.595 337 L HA 0.565 4.521 4.340 -0.641 0.000 0.259 337 L C -2.472 174.406 176.870 0.013 0.000 1.033 337 L CA -1.592 53.238 54.840 -0.017 0.000 0.901 337 L CB -0.990 40.983 42.059 -0.144 0.000 1.151 337 L HN -0.164 nan 8.230 nan 0.000 0.453 351 K N 0.824 121.258 120.400 0.056 0.000 2.074 351 K HA -0.148 3.788 4.320 -0.641 0.000 0.209 351 K C 1.263 177.919 176.600 0.093 0.000 1.048 351 K CA 1.682 58.015 56.287 0.076 0.000 0.926 351 K CB 0.003 32.534 32.500 0.052 0.000 0.713 351 K HN 0.531 nan 8.250 nan 0.000 0.444 352 D N 0.906 121.348 120.400 0.069 0.000 2.178 352 D HA -0.152 4.103 4.640 -0.641 0.000 0.201 352 D C 1.908 178.261 176.300 0.088 0.000 0.980 352 D CA 1.234 55.279 54.000 0.075 0.000 0.842 352 D CB 0.045 40.875 40.800 0.049 0.000 0.948 352 D HN 0.409 nan 8.370 nan 0.000 0.472 353 Q N -0.178 119.666 119.800 0.075 0.000 2.163 353 Q HA -0.012 3.943 4.340 -0.641 0.000 0.198 353 Q C 2.159 178.208 176.000 0.082 0.000 0.954 353 Q CA 0.179 56.021 55.803 0.065 0.000 0.851 353 Q CB 0.092 28.857 28.738 0.045 0.000 0.928 353 Q HN 0.121 nan 8.270 nan 0.000 0.459 354 L N 0.184 121.473 121.223 0.110 0.000 2.005 354 L HA -0.117 3.838 4.340 -0.641 0.000 0.207 354 L C 2.043 179.015 176.870 0.171 0.000 1.072 354 L CA 1.611 56.539 54.840 0.146 0.000 0.744 354 L CB -0.598 41.567 42.059 0.176 0.000 0.895 354 L HN 0.122 nan 8.230 nan 0.000 0.433 355 F N 0.784 120.763 119.950 0.048 0.000 2.161 355 F HA -0.089 4.053 4.527 -0.641 0.000 0.300 355 F C -0.627 175.188 175.800 0.026 0.000 1.089 355 F CA 1.151 59.158 58.000 0.012 0.000 1.282 355 F CB -1.545 37.448 39.000 -0.012 0.000 1.010 355 F HN 0.178 nan 8.300 nan 0.000 0.485 356 P HA -0.168 nan 4.420 nan 0.000 0.215 356 P C 2.072 179.301 177.300 -0.117 0.000 1.157 356 P CA 1.724 64.766 63.100 -0.097 0.000 0.863 356 P CB -0.083 31.625 31.700 0.013 0.000 0.787 357 L N -0.993 120.209 121.223 -0.035 0.000 2.017 357 L HA -0.176 3.779 4.340 -0.641 0.000 0.208 357 L C 2.524 179.416 176.870 0.036 0.000 1.073 357 L CA 1.704 56.553 54.840 0.016 0.000 0.745 357 L CB -1.355 40.733 42.059 0.047 0.000 0.894 357 L HN -0.057 nan 8.230 nan 0.000 0.432 358 A N 0.095 122.911 122.820 -0.008 0.000 1.902 358 A HA -0.264 3.672 4.320 -0.641 0.000 0.217 358 A C 2.418 179.931 177.584 -0.118 0.000 1.181 358 A CA 2.057 54.100 52.037 0.010 0.000 0.623 358 A CB -0.482 18.393 19.000 -0.209 0.000 0.818 358 A HN 0.343 nan 8.150 nan 0.000 0.443 359 K N -0.209 119.934 120.400 -0.429 0.000 2.026 359 K HA -0.223 3.712 4.320 -0.641 0.000 0.208 359 K C 2.125 178.669 176.600 -0.094 0.000 1.048 359 K CA 1.715 57.773 56.287 -0.383 0.000 0.929 359 K CB -0.213 31.932 32.500 -0.591 0.000 0.713 359 K HN 0.648 nan 8.250 nan 0.000 0.439 360 E N -0.221 119.952 120.200 -0.044 0.000 2.058 360 E HA -0.247 3.719 4.350 -0.641 0.000 0.194 360 E C 1.923 178.589 176.600 0.109 0.000 0.997 360 E CA 1.457 57.883 56.400 0.043 0.000 0.801 360 E CB -0.284 29.446 29.700 0.049 0.000 0.746 360 E HN 0.356 nan 8.360 nan 0.000 0.450 361 F N 1.480 121.442 119.950 0.019 0.000 2.051 361 F HA -0.161 3.982 4.527 -0.640 0.000 0.296 361 F C 2.015 177.862 175.800 0.077 0.000 1.122 361 F CA 1.578 59.618 58.000 0.067 0.000 1.201 361 F CB -0.510 38.543 39.000 0.088 0.000 0.978 361 F HN 0.013 nan 8.300 nan 0.000 0.472 362 L N 0.071 121.209 121.223 -0.143 0.000 2.079 362 L HA -0.252 3.704 4.340 -0.641 0.000 0.210 362 L C 2.212 179.030 176.870 -0.087 0.000 1.081 362 L CA 1.480 56.225 54.840 -0.158 0.000 0.752 362 L CB -0.935 41.164 42.059 0.067 0.000 0.896 362 L HN 0.155 nan 8.230 nan 0.000 0.433 363 D N -0.084 120.315 120.400 -0.001 0.000 2.097 363 D HA -0.216 4.040 4.640 -0.641 0.000 0.195 363 D C 2.280 178.615 176.300 0.058 0.000 0.989 363 D CA 1.591 55.664 54.000 0.122 0.000 0.827 363 D CB -0.193 40.785 40.800 0.297 0.000 0.966 363 D HN 0.571 nan 8.370 nan 0.000 0.456 364 Q N -0.406 119.359 119.800 -0.058 0.000 2.119 364 Q HA -0.203 3.753 4.340 -0.641 0.000 0.201 364 Q C 2.226 178.026 176.000 -0.333 0.000 0.972 364 Q CA 0.940 56.676 55.803 -0.111 0.000 0.847 364 Q CB -0.679 28.048 28.738 -0.020 0.000 0.903 364 Q HN 0.341 nan 8.270 nan 0.000 0.433 365 Y N 0.881 120.729 120.300 -0.754 0.000 2.089 365 Y HA -0.278 3.888 4.550 -0.640 0.000 0.282 365 Y C 1.702 177.121 175.900 -0.800 0.000 1.139 365 Y CA 1.735 59.108 58.100 -1.212 0.000 1.123 365 Y CB -0.673 36.985 38.460 -1.337 0.000 0.980 365 Y HN 0.083 nan 8.280 nan 0.000 0.493 366 Y N -0.549 119.357 120.300 -0.656 0.000 2.274 366 Y HA -0.223 3.943 4.550 -0.641 0.000 0.290 366 Y C 3.084 178.769 175.900 -0.359 0.000 1.145 366 Y CA 1.764 59.498 58.100 -0.610 0.000 1.203 366 Y CB -0.688 37.316 38.460 -0.760 0.000 0.984 366 Y HN 0.247 nan 8.280 nan 0.000 0.533 367 S N -0.559 115.094 115.700 -0.078 0.000 2.368 367 S HA -0.195 3.891 4.470 -0.641 0.000 0.224 367 S C 2.345 176.858 174.600 -0.145 0.000 1.029 367 S CA 1.443 59.634 58.200 -0.016 0.000 0.988 367 S CB -0.628 62.514 63.200 -0.095 0.000 0.838 367 S HN 0.593 nan 8.310 nan 0.000 0.462 368 S N 1.991 117.534 115.700 -0.262 0.000 2.419 368 S HA -0.051 4.035 4.470 -0.641 0.000 0.233 368 S C 1.688 176.148 174.600 -0.234 0.000 1.016 368 S CA 1.079 59.161 58.200 -0.196 0.000 0.974 368 S CB -0.976 62.137 63.200 -0.145 0.000 0.786 368 S HN 0.815 nan 8.310 nan 0.000 0.492 369 I N -2.377 117.951 120.570 -0.404 0.000 3.861 369 I HA 0.422 4.208 4.170 -0.641 0.000 0.329 369 I C 0.107 176.120 176.117 -0.172 0.000 1.321 369 I CA -0.506 60.594 61.300 -0.333 0.000 1.126 369 I CB -0.567 37.106 38.000 -0.545 0.000 1.018 369 I HN 0.019 nan 8.210 nan 0.000 0.407 370 K N 1.543 121.877 120.400 -0.110 0.000 3.117 370 K HA -0.126 3.809 4.320 -0.641 0.000 0.269 370 K C 0.035 176.645 176.600 0.017 0.000 1.098 370 K CA 0.340 56.610 56.287 -0.028 0.000 0.785 370 K CB -0.933 31.551 32.500 -0.026 0.000 1.242 370 K HN 0.414 nan 8.250 nan 0.000 0.491 371 R N 0.088 120.616 120.500 0.047 0.000 2.642 371 R HA 0.152 4.107 4.340 -0.641 0.000 0.435 371 R C -0.467 175.937 176.300 0.173 0.000 1.046 371 R CA -0.421 55.749 56.100 0.116 0.000 1.103 371 R CB -0.015 30.389 30.300 0.173 0.000 1.425 371 R HN 0.140 nan 8.270 nan 0.000 0.586 372 F N 1.390 121.370 119.950 0.049 0.000 2.578 372 F HA 0.252 4.394 4.527 -0.641 0.000 0.381 372 F C 1.441 177.354 175.800 0.188 0.000 1.069 372 F CA 1.592 59.666 58.000 0.124 0.000 1.231 372 F CB 0.676 39.701 39.000 0.042 0.000 1.086 372 F HN 0.576 nan 8.300 nan 0.000 0.564 373 G N 3.337 111.959 108.800 -0.295 0.000 2.148 373 G HA2 -0.282 3.293 3.960 -0.641 0.000 0.254 373 G HA3 -0.282 3.293 3.960 -0.641 0.000 0.254 373 G C 0.296 175.067 174.900 -0.215 0.000 0.981 373 G CA 0.383 45.237 45.100 -0.409 0.000 0.670 373 G HN 1.133 nan 8.290 nan 0.000 0.528 374 S N -0.985 114.647 115.700 -0.114 0.000 2.655 374 S HA 0.565 4.650 4.470 -0.641 0.000 0.265 374 S C 1.424 175.936 174.600 -0.148 0.000 1.240 374 S CA 0.458 58.608 58.200 -0.083 0.000 0.986 374 S CB 1.731 64.925 63.200 -0.009 0.000 0.985 374 S HN 0.416 nan 8.310 nan 0.000 0.562 375 K N 0.240 120.579 120.400 -0.102 0.000 2.025 375 K HA -0.060 3.876 4.320 -0.641 0.000 0.207 375 K C 2.320 178.847 176.600 -0.122 0.000 1.049 375 K CA 1.174 57.395 56.287 -0.110 0.000 0.933 375 K CB -0.951 31.510 32.500 -0.065 0.000 0.714 375 K HN 0.737 nan 8.250 nan 0.000 0.438 376 A N 0.887 123.661 122.820 -0.077 0.000 1.892 376 A HA -0.273 3.663 4.320 -0.641 0.000 0.218 376 A C 2.046 179.466 177.584 -0.274 0.000 1.188 376 A CA 2.021 54.028 52.037 -0.050 0.000 0.631 376 A CB -1.116 17.943 19.000 0.099 0.000 0.822 376 A HN 0.675 nan 8.150 nan 0.000 0.447 377 H N -1.302 117.336 119.070 -0.721 0.000 2.290 377 H HA -0.151 4.021 4.556 -0.641 0.000 0.298 377 H C 2.143 177.060 175.328 -0.685 0.000 1.087 377 H CA 1.658 56.885 56.048 -1.367 0.000 1.291 377 H CB -0.113 29.054 29.762 -0.992 0.000 1.369 377 H HN 0.350 nan 8.280 nan 0.000 0.492 378 M N 0.883 120.216 119.600 -0.445 0.000 2.086 378 M HA -0.164 3.932 4.480 -0.641 0.000 0.261 378 M C 1.773 177.956 176.300 -0.195 0.000 1.067 378 M CA 1.203 56.286 55.300 -0.361 0.000 1.116 378 M CB -0.720 31.698 32.600 -0.303 0.000 1.348 378 M HN 0.388 nan 8.290 nan 0.000 0.407 379 D N -0.062 120.249 120.400 -0.149 0.000 2.092 379 D HA -0.181 4.074 4.640 -0.641 0.000 0.193 379 D C 2.033 178.306 176.300 -0.045 0.000 0.994 379 D CA 1.333 55.286 54.000 -0.078 0.000 0.828 379 D CB -0.434 40.337 40.800 -0.048 0.000 0.963 379 D HN 0.151 nan 8.370 nan 0.000 0.450 380 R N 0.831 121.307 120.500 -0.039 0.000 2.096 380 R HA -0.128 3.828 4.340 -0.641 0.000 0.240 380 R C 2.173 178.496 176.300 0.038 0.000 1.139 380 R CA 0.889 57.012 56.100 0.038 0.000 0.952 380 R CB -1.105 29.277 30.300 0.137 0.000 0.854 380 R HN 0.174 nan 8.270 nan 0.000 0.436 381 L N 0.762 121.991 121.223 0.011 0.000 2.079 381 L HA -0.113 3.843 4.340 -0.641 0.000 0.210 381 L C 2.064 179.002 176.870 0.115 0.000 1.081 381 L CA 2.212 57.097 54.840 0.076 0.000 0.752 381 L CB -0.779 41.291 42.059 0.017 0.000 0.896 381 L HN 0.324 nan 8.230 nan 0.000 0.433 382 E N -0.218 119.990 120.200 0.013 0.000 2.072 382 E HA -0.244 3.722 4.350 -0.641 0.000 0.190 382 E C 2.143 178.725 176.600 -0.030 0.000 0.982 382 E CA 1.548 57.931 56.400 -0.029 0.000 0.803 382 E CB -0.228 29.439 29.700 -0.055 0.000 0.755 382 E HN 0.621 nan 8.360 nan 0.000 0.453 383 E N -0.314 119.882 120.200 -0.006 0.000 2.058 383 E HA -0.172 3.793 4.350 -0.641 0.000 0.194 383 E C 1.989 178.594 176.600 0.008 0.000 0.997 383 E CA 1.759 58.161 56.400 0.004 0.000 0.801 383 E CB -0.023 29.692 29.700 0.027 0.000 0.746 383 E HN 0.195 nan 8.360 nan 0.000 0.450 384 V N 1.930 121.852 119.914 0.012 0.000 2.343 384 V HA -0.257 3.479 4.120 -0.641 0.000 0.247 384 V C 2.455 178.541 176.094 -0.013 0.000 1.051 384 V CA 1.914 64.186 62.300 -0.047 0.000 1.036 384 V CB -0.894 30.804 31.823 -0.209 0.000 0.654 384 V HN 0.382 nan 8.190 nan 0.000 0.451 385 N N 0.562 119.267 118.700 0.009 0.000 2.069 385 N HA -0.196 4.160 4.740 -0.641 0.000 0.191 385 N C 1.819 177.188 175.510 -0.234 0.000 1.031 385 N CA 1.513 54.360 53.050 -0.339 0.000 0.852 385 N CB -0.204 37.889 38.487 -0.658 0.000 1.018 385 N HN 0.242 nan 8.380 nan 0.000 0.423 386 K N 0.940 121.258 120.400 -0.137 0.000 2.148 386 K HA -0.076 3.860 4.320 -0.641 0.000 0.204 386 K C 1.870 178.448 176.600 -0.037 0.000 1.050 386 K CA 0.597 56.831 56.287 -0.089 0.000 0.942 386 K CB -0.260 32.203 32.500 -0.061 0.000 0.724 386 K HN 0.486 nan 8.250 nan 0.000 0.446 387 E N 0.544 120.743 120.200 -0.002 0.000 2.072 387 E HA -0.096 3.870 4.350 -0.641 0.000 0.191 387 E C 2.016 178.656 176.600 0.068 0.000 0.985 387 E CA 0.671 57.100 56.400 0.049 0.000 0.801 387 E CB 0.053 29.813 29.700 0.100 0.000 0.750 387 E HN 0.190 nan 8.360 nan 0.000 0.452 388 I N 0.825 121.436 120.570 0.069 0.000 2.142 388 I HA -0.228 3.558 4.170 -0.641 0.000 0.240 388 I C 2.524 178.664 176.117 0.039 0.000 1.078 388 I CA 1.211 62.570 61.300 0.098 0.000 1.343 388 I CB -0.278 37.798 38.000 0.128 0.000 1.046 388 I HN 0.116 nan 8.210 nan 0.000 0.405 389 E N 0.617 120.806 120.200 -0.019 0.000 2.209 389 E HA -0.225 3.741 4.350 -0.641 0.000 0.196 389 E C 2.130 178.724 176.600 -0.011 0.000 0.993 389 E CA 1.669 58.049 56.400 -0.033 0.000 0.819 389 E CB -0.077 29.575 29.700 -0.080 0.000 0.745 389 E HN 0.320 nan 8.360 nan 0.000 0.477 390 S N -1.807 113.893 115.700 0.000 0.000 2.460 390 S HA -0.010 4.075 4.470 -0.641 0.000 0.226 390 S C 1.725 176.338 174.600 0.023 0.000 1.057 390 S CA 1.080 59.285 58.200 0.008 0.000 0.948 390 S CB -0.210 62.994 63.200 0.007 0.000 0.822 390 S HN 0.469 nan 8.310 nan 0.000 0.512 391 T N -0.662 113.915 114.554 0.038 0.000 3.054 391 T HA 0.239 4.205 4.350 -0.641 0.000 0.255 391 T C 0.840 175.571 174.700 0.052 0.000 1.035 391 T CA 0.985 63.112 62.100 0.045 0.000 0.941 391 T CB -0.197 68.704 68.868 0.056 0.000 1.026 391 T HN 1.006 nan 8.240 nan 0.000 0.533 392 S N -1.016 114.717 115.700 0.056 0.000 3.445 392 S HA -0.198 3.888 4.470 -0.641 0.000 0.319 392 S C 0.278 174.927 174.600 0.081 0.000 1.209 392 S CA 1.194 59.430 58.200 0.061 0.000 0.934 392 S CB -2.857 60.368 63.200 0.043 0.000 0.999 392 S HN 1.271 nan 8.310 nan 0.000 0.582 393 T N -0.600 114.024 114.554 0.116 0.000 2.648 393 T HA 0.557 4.523 4.350 -0.641 0.000 0.300 393 T C -1.789 173.057 174.700 0.243 0.000 1.751 393 T CA -0.134 62.051 62.100 0.142 0.000 0.959 393 T CB 0.760 69.642 68.868 0.024 0.000 1.888 393 T HN 1.583 nan 8.240 nan 0.000 0.480 394 Y N -0.440 119.876 120.300 0.027 0.000 2.670 394 Y HA 0.836 5.003 4.550 -0.639 0.000 0.334 394 Y C -1.490 174.430 175.900 0.034 0.000 1.185 394 Y CA -1.205 56.920 58.100 0.042 0.000 1.053 394 Y CB 1.032 39.537 38.460 0.074 0.000 1.298 394 Y HN 0.446 nan 8.280 nan 0.000 0.459 395 Q N 2.217 122.089 119.800 0.121 0.000 2.312 395 Q HA 0.493 4.449 4.340 -0.641 0.000 0.263 395 Q C -1.023 175.053 176.000 0.127 0.000 0.995 395 Q CA -0.809 55.007 55.803 0.022 0.000 0.853 395 Q CB 2.961 31.732 28.738 0.054 0.000 1.300 395 Q HN 0.798 nan 8.270 nan 0.000 0.448 396 L N 1.961 123.218 121.223 0.056 0.000 2.395 396 L HA 0.266 4.221 4.340 -0.641 0.000 0.269 396 L C 0.764 177.678 176.870 0.074 0.000 1.133 396 L CA -0.577 54.334 54.840 0.119 0.000 0.812 396 L CB 0.364 42.466 42.059 0.072 0.000 1.125 396 L HN 0.200 nan 8.230 nan 0.000 0.452 397 K N 1.431 121.865 120.400 0.057 0.000 2.219 397 K HA 0.036 3.971 4.320 -0.641 0.000 0.258 397 K C 0.502 177.094 176.600 -0.013 0.000 1.008 397 K CA -0.307 55.989 56.287 0.016 0.000 0.928 397 K CB 0.645 33.138 32.500 -0.011 0.000 0.983 397 K HN 0.458 nan 8.250 nan 0.000 0.484 398 D N 0.711 121.104 120.400 -0.010 0.000 2.158 398 D HA -0.160 4.095 4.640 -0.641 0.000 0.197 398 D C 1.663 177.952 176.300 -0.019 0.000 0.995 398 D CA 2.051 56.039 54.000 -0.021 0.000 0.846 398 D CB -0.243 40.550 40.800 -0.013 0.000 0.941 398 D HN 0.732 nan 8.370 nan 0.000 0.456 399 T N -0.938 113.605 114.554 -0.017 0.000 2.788 399 T HA -0.134 3.831 4.350 -0.641 0.000 0.268 399 T C 1.752 176.432 174.700 -0.033 0.000 1.044 399 T CA 1.100 63.207 62.100 0.012 0.000 1.139 399 T CB -0.357 68.542 68.868 0.052 0.000 0.867 399 T HN 0.256 nan 8.240 nan 0.000 0.454 400 E N 0.828 120.903 120.200 -0.208 0.000 2.152 400 E HA 0.069 4.034 4.350 -0.641 0.000 0.192 400 E C 2.077 178.771 176.600 0.157 0.000 0.983 400 E CA 0.606 56.897 56.400 -0.181 0.000 0.818 400 E CB -0.257 29.355 29.700 -0.146 0.000 0.758 400 E HN 0.317 nan 8.360 nan 0.000 0.467 401 L N 1.157 122.397 121.223 0.028 0.000 2.027 401 L HA -0.132 3.824 4.340 -0.641 0.000 0.206 401 L C 2.076 178.932 176.870 -0.024 0.000 1.074 401 L CA 1.506 56.312 54.840 -0.056 0.000 0.745 401 L CB -0.163 41.821 42.059 -0.125 0.000 0.898 401 L HN 0.083 nan 8.230 nan 0.000 0.433 402 I N -1.588 118.997 120.570 0.024 0.000 2.179 402 I HA -0.349 3.436 4.170 -0.641 0.000 0.242 402 I C 2.417 178.635 176.117 0.170 0.000 1.088 402 I CA 1.799 63.128 61.300 0.049 0.000 1.357 402 I CB -0.549 37.478 38.000 0.044 0.000 1.051 402 I HN 0.357 nan 8.210 nan 0.000 0.409 403 Y N 1.751 122.151 120.300 0.166 0.000 2.165 403 Y HA -0.200 3.966 4.550 -0.641 0.000 0.286 403 Y C 2.350 178.467 175.900 0.361 0.000 1.155 403 Y CA 1.653 59.942 58.100 0.315 0.000 1.164 403 Y CB -0.689 37.974 38.460 0.337 0.000 0.978 403 Y HN 0.079 nan 8.280 nan 0.000 0.513 404 G N -0.088 108.915 108.800 0.339 0.000 2.433 404 G HA2 -0.261 3.314 3.960 -0.641 0.000 0.216 404 G HA3 -0.261 3.314 3.960 -0.641 0.000 0.216 404 G C 1.840 176.708 174.900 -0.053 0.000 1.186 404 G CA 1.078 46.250 45.100 0.119 0.000 0.779 404 G HN 0.606 nan 8.290 nan 0.000 0.543 405 A N 0.887 123.658 122.820 -0.082 0.000 1.883 405 A HA -0.069 3.866 4.320 -0.641 0.000 0.217 405 A C 2.306 179.920 177.584 0.050 0.000 1.186 405 A CA 2.125 54.101 52.037 -0.102 0.000 0.624 405 A CB -0.443 18.507 19.000 -0.083 0.000 0.822 405 A HN 0.381 nan 8.150 nan 0.000 0.444 406 K N -1.283 119.194 120.400 0.129 0.000 2.103 406 K HA -0.157 3.778 4.320 -0.641 0.000 0.207 406 K C 1.956 178.665 176.600 0.180 0.000 1.048 406 K CA 1.493 57.934 56.287 0.257 0.000 0.930 406 K CB -0.317 32.332 32.500 0.248 0.000 0.716 406 K HN 0.654 nan 8.250 nan 0.000 0.444 407 H N -0.497 118.539 119.070 -0.056 0.000 2.470 407 H HA 0.058 4.229 4.556 -0.641 0.000 0.289 407 H C 2.017 177.244 175.328 -0.170 0.000 1.033 407 H CA 0.929 56.837 56.048 -0.234 0.000 1.331 407 H CB 0.272 29.773 29.762 -0.436 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.545 408 A N 1.079 123.843 122.820 -0.094 0.000 1.933 408 A HA -0.185 3.751 4.320 -0.641 0.000 0.218 408 A C 2.179 179.800 177.584 0.060 0.000 1.175 408 A CA 1.155 53.039 52.037 -0.255 0.000 0.628 408 A CB -0.778 17.701 19.000 -0.868 0.000 0.814 408 A HN 0.504 nan 8.150 nan 0.000 0.444 409 W N 0.925 122.233 121.300 0.013 0.000 2.379 409 W HA -0.082 4.196 4.660 -0.637 0.000 0.307 409 W C 2.284 178.765 176.519 -0.063 0.000 1.200 409 W CA 1.376 58.759 57.345 0.063 0.000 1.297 409 W CB -0.706 28.779 29.460 0.043 0.000 1.140 409 W HN 0.351 nan 8.180 nan 0.000 0.507 410 R N 0.341 120.774 120.500 -0.112 0.000 2.139 410 R HA -0.184 3.771 4.340 -0.641 0.000 0.243 410 R C 1.443 177.571 176.300 -0.287 0.000 1.145 410 R CA 1.801 57.593 56.100 -0.514 0.000 0.976 410 R CB -0.473 29.138 30.300 -1.148 0.000 0.866 410 R HN 0.117 nan 8.270 nan 0.000 0.449 411 N N 0.069 118.678 118.700 -0.152 0.000 2.336 411 N HA 0.028 4.384 4.740 -0.641 0.000 0.189 411 N C -0.415 175.066 175.510 -0.047 0.000 1.113 411 N CA 0.493 53.483 53.050 -0.101 0.000 0.858 411 N CB 0.724 39.164 38.487 -0.078 0.000 0.970 411 N HN 0.125 nan 8.380 nan 0.000 0.471 412 A N 1.351 124.190 122.820 0.031 0.000 2.655 412 A HA 0.135 4.070 4.320 -0.641 0.000 0.297 412 A C 1.478 179.056 177.584 -0.011 0.000 1.461 412 A CA -0.175 51.881 52.037 0.031 0.000 1.146 412 A CB -0.349 18.716 19.000 0.110 0.000 1.108 412 A HN 0.273 nan 8.150 nan 0.000 0.550 413 S N 2.449 118.106 115.700 -0.071 0.000 2.465 413 S HA -0.196 3.889 4.470 -0.641 0.000 0.241 413 S C 1.450 176.010 174.600 -0.066 0.000 1.000 413 S CA 1.385 59.541 58.200 -0.073 0.000 0.964 413 S CB -0.237 62.885 63.200 -0.130 0.000 0.763 413 S HN 0.760 nan 8.310 nan 0.000 0.512 414 R N -0.558 119.875 120.500 -0.113 0.000 2.334 414 R HA 0.280 4.236 4.340 -0.641 0.000 0.216 414 R C 0.144 176.445 176.300 0.002 0.000 0.905 414 R CA -0.014 56.031 56.100 -0.092 0.000 1.064 414 R CB -0.019 30.058 30.300 -0.371 0.000 1.046 414 R HN 0.432 nan 8.270 nan 0.000 0.508 415 C N 0.642 119.939 119.300 -0.006 0.000 2.325 415 C HA 0.213 4.289 4.460 -0.641 0.000 0.347 415 C C 1.923 176.881 174.990 -0.053 0.000 1.263 415 C CA -0.624 58.415 59.018 0.036 0.000 1.806 415 C CB 0.637 28.468 27.740 0.151 0.000 2.405 415 C HN 0.273 nan 8.230 nan 0.000 0.537 416 V N 5.864 125.708 119.914 -0.117 0.000 3.306 416 V HA 0.211 3.946 4.120 -0.641 0.000 0.264 416 V C 1.717 177.857 176.094 0.077 0.000 1.149 416 V CA 2.041 64.184 62.300 -0.261 0.000 1.143 416 V CB -0.099 31.593 31.823 -0.218 0.000 0.767 416 V HN 1.069 nan 8.190 nan 0.000 0.476 417 G N -0.618 108.249 108.800 0.111 0.000 3.609 417 G HA2 0.107 3.683 3.960 -0.641 0.000 0.280 417 G HA3 0.107 3.683 3.960 -0.641 0.000 0.280 417 G C 1.087 176.032 174.900 0.074 0.000 1.155 417 G CA -0.399 44.779 45.100 0.130 0.000 0.876 417 G HN 0.414 nan 8.290 nan 0.000 0.535 418 R N -0.138 120.336 120.500 -0.043 0.000 2.339 418 R HA 0.157 4.113 4.340 -0.641 0.000 0.199 418 R C 1.955 177.737 176.300 -0.864 0.000 1.018 418 R CA 0.046 55.838 56.100 -0.513 0.000 1.036 418 R CB -0.082 29.987 30.300 -0.385 0.000 0.899 418 R HN 0.471 nan 8.270 nan 0.000 0.473 419 I N 0.823 121.025 120.570 -0.612 0.000 2.700 419 I HA -0.231 3.554 4.170 -0.641 0.000 0.261 419 I C 1.159 177.146 176.117 -0.217 0.000 1.219 419 I CA 1.246 62.332 61.300 -0.356 0.000 1.463 419 I CB 0.194 38.180 38.000 -0.023 0.000 1.092 419 I HN 0.197 nan 8.210 nan 0.000 0.452 420 Q N 0.556 120.169 119.800 -0.312 0.000 2.360 420 Q HA -0.085 3.871 4.340 -0.641 0.000 0.202 420 Q C 1.597 177.115 176.000 -0.803 0.000 0.915 420 Q CA 0.303 55.916 55.803 -0.316 0.000 0.943 420 Q CB -0.176 28.551 28.738 -0.018 0.000 1.064 420 Q HN 0.779 nan 8.270 nan 0.000 0.511 421 W N 1.376 121.900 121.300 -1.294 0.000 2.305 421 W HA -0.267 4.007 4.660 -0.642 0.000 0.308 421 W C 1.417 177.545 176.519 -0.651 0.000 1.226 421 W CA 1.743 58.154 57.345 -1.557 0.000 1.253 421 W CB -1.360 27.412 29.460 -1.146 0.000 1.146 421 W HN 0.187 nan 8.180 nan 0.000 0.507 422 S N 1.033 115.741 115.700 -1.653 0.000 2.481 422 S HA -0.050 4.035 4.470 -0.641 0.000 0.231 422 S C 0.817 175.090 174.600 -0.545 0.000 0.996 422 S CA 0.569 57.961 58.200 -1.346 0.000 0.942 422 S CB -0.513 61.813 63.200 -1.457 0.000 0.768 422 S HN 0.309 nan 8.310 nan 0.000 0.520 423 K N 1.467 121.657 120.400 -0.351 0.000 2.265 423 K HA 0.488 4.423 4.320 -0.641 0.000 0.242 423 K C -1.225 175.434 176.600 0.098 0.000 1.137 423 K CA -0.289 55.941 56.287 -0.095 0.000 1.082 423 K CB 0.680 33.162 32.500 -0.030 0.000 1.731 423 K HN 0.236 nan 8.250 nan 0.000 0.392 424 L N 1.750 123.016 121.223 0.072 0.000 2.406 424 L HA 0.279 4.235 4.340 -0.641 0.000 0.272 424 L C -1.160 175.680 176.870 -0.051 0.000 0.980 424 L CA -0.617 54.296 54.840 0.121 0.000 0.831 424 L CB 1.826 44.036 42.059 0.251 0.000 1.253 424 L HN 0.289 nan 8.230 nan 0.000 0.406 425 Q N 3.400 123.120 119.800 -0.133 0.000 2.295 425 Q HA 0.510 4.465 4.340 -0.641 0.000 0.259 425 Q C -1.528 174.114 176.000 -0.597 0.000 0.976 425 Q CA -0.046 55.513 55.803 -0.407 0.000 0.923 425 Q CB 1.158 29.566 28.738 -0.551 0.000 1.185 425 Q HN 0.543 nan 8.270 nan 0.000 0.410 426 V N 5.933 125.510 119.914 -0.561 0.000 2.394 426 V HA 0.440 4.175 4.120 -0.641 0.000 0.282 426 V C -0.727 175.007 176.094 -0.600 0.000 1.031 426 V CA -0.551 61.470 62.300 -0.464 0.000 0.881 426 V CB 0.674 32.349 31.823 -0.247 0.000 0.982 426 V HN 0.647 nan 8.190 nan 0.000 0.451 427 F N 2.476 122.294 119.950 -0.221 0.000 2.375 427 F HA 0.373 4.520 4.527 -0.633 0.000 0.361 427 F C 0.375 176.007 175.800 -0.281 0.000 1.117 427 F CA -1.185 56.683 58.000 -0.220 0.000 1.037 427 F CB 1.159 40.041 39.000 -0.197 0.000 1.192 427 F HN 0.430 nan 8.300 nan 0.000 0.452 428 D N 3.223 123.588 120.400 -0.059 0.000 2.344 428 D HA 0.342 4.597 4.640 -0.641 0.000 0.253 428 D C 0.220 176.351 176.300 -0.282 0.000 1.255 428 D CA 0.218 54.114 54.000 -0.174 0.000 0.894 428 D CB 1.079 41.820 40.800 -0.099 0.000 1.067 428 D HN 0.613 nan 8.370 nan 0.000 0.492 429 A N 4.630 127.102 122.820 -0.580 0.000 2.630 429 A HA 0.159 4.094 4.320 -0.641 0.000 0.290 429 A C 1.585 178.870 177.584 -0.497 0.000 1.267 429 A CA -0.401 51.057 52.037 -0.963 0.000 0.950 429 A CB 0.028 17.887 19.000 -1.901 0.000 1.144 429 A HN 0.539 nan 8.150 nan 0.000 0.527 430 R N 0.606 120.943 120.500 -0.272 0.000 2.316 430 R HA -0.073 3.883 4.340 -0.641 0.000 0.202 430 R C 0.705 176.957 176.300 -0.080 0.000 1.029 430 R CA 1.156 57.166 56.100 -0.150 0.000 1.018 430 R CB 0.075 30.335 30.300 -0.065 0.000 0.888 430 R HN 0.672 nan 8.270 nan 0.000 0.471 431 D N -0.678 119.703 120.400 -0.031 0.000 2.339 431 D HA -0.055 4.201 4.640 -0.641 0.000 0.217 431 D C 0.334 176.707 176.300 0.123 0.000 1.050 431 D CA -0.248 53.786 54.000 0.057 0.000 0.856 431 D CB -0.479 40.377 40.800 0.094 0.000 0.922 431 D HN -0.009 nan 8.370 nan 0.000 0.518 432 C N 1.286 120.653 119.300 0.112 0.000 2.652 432 C HA 0.468 4.543 4.460 -0.641 0.000 0.412 432 C C 1.822 176.964 174.990 0.253 0.000 1.294 432 C CA 0.778 59.944 59.018 0.247 0.000 2.127 432 C CB 0.202 28.130 27.740 0.314 0.000 2.691 432 C HN 0.557 nan 8.230 nan 0.000 0.615 433 T N -0.043 114.714 114.554 0.339 0.000 2.993 433 T HA 0.258 4.223 4.350 -0.641 0.000 0.260 433 T C 0.273 175.166 174.700 0.321 0.000 0.939 433 T CA 0.619 62.944 62.100 0.375 0.000 0.886 433 T CB -0.171 68.831 68.868 0.223 0.000 1.209 433 T HN 0.908 nan 8.240 nan 0.000 0.518 434 T N -1.610 113.119 114.554 0.290 0.000 2.901 434 T HA 0.809 4.774 4.350 -0.641 0.000 0.293 434 T C 1.442 176.265 174.700 0.205 0.000 1.084 434 T CA -0.182 62.045 62.100 0.213 0.000 1.008 434 T CB 1.495 70.486 68.868 0.206 0.000 1.170 434 T HN 0.120 nan 8.240 nan 0.000 0.509 435 A N 0.252 123.174 122.820 0.170 0.000 1.940 435 A HA -0.075 3.860 4.320 -0.641 0.000 0.219 435 A C 1.984 179.575 177.584 0.012 0.000 1.176 435 A CA 1.975 54.085 52.037 0.122 0.000 0.631 435 A CB -1.483 17.650 19.000 0.221 0.000 0.814 435 A HN 1.004 nan 8.150 nan 0.000 0.446 436 H N -0.805 118.355 119.070 0.150 0.000 2.387 436 H HA 0.002 5.214 4.556 1.093 0.000 0.299 436 H C 2.371 177.717 175.328 0.029 0.000 1.090 436 H CA 1.528 57.614 56.048 0.063 0.000 1.332 436 H CB -0.326 29.562 29.762 0.209 0.000 1.386 436 H HN 0.482 nan 8.280 nan 0.000 0.516 437 G N -0.043 108.887 108.800 0.217 0.000 2.418 437 G HA2 -0.254 3.322 3.960 -0.641 0.000 0.217 437 G HA3 -0.254 3.322 3.960 -0.641 0.000 0.217 437 G C 1.614 176.671 174.900 0.262 0.000 1.158 437 G CA 0.926 46.152 45.100 0.211 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.545 438 M N -0.528 119.173 119.600 0.168 0.000 2.117 438 M HA 0.052 4.148 4.480 -0.641 0.000 0.262 438 M C 2.307 178.635 176.300 0.047 0.000 1.065 438 M CA 1.219 56.554 55.300 0.059 0.000 1.114 438 M CB -0.390 32.046 32.600 -0.274 0.000 1.361 438 M HN 0.317 nan 8.290 nan 0.000 0.408 439 F N 1.323 121.059 119.950 -0.356 0.000 2.102 439 F HA -0.294 3.927 4.527 -0.510 0.000 0.298 439 F C 2.154 177.838 175.800 -0.194 0.000 1.105 439 F CA 1.902 59.617 58.000 -0.477 0.000 1.239 439 F CB -0.235 38.089 39.000 -1.126 0.000 0.991 439 F HN 0.170 nan 8.300 nan 0.000 0.474 440 N N -0.291 118.236 118.700 -0.289 0.000 2.069 440 N HA -0.265 4.090 4.740 -0.641 0.000 0.191 440 N C 1.794 177.135 175.510 -0.281 0.000 1.031 440 N CA 2.085 54.923 53.050 -0.355 0.000 0.852 440 N CB -0.796 37.565 38.487 -0.211 0.000 1.018 440 N HN 0.503 nan 8.380 nan 0.000 0.423 441 Y N 0.393 120.637 120.300 -0.092 0.000 2.181 441 Y HA -0.064 4.098 4.550 -0.647 0.000 0.288 441 Y C 2.210 178.064 175.900 -0.077 0.000 1.146 441 Y CA 1.101 59.167 58.100 -0.056 0.000 1.164 441 Y CB -0.054 38.488 38.460 0.138 0.000 0.982 441 Y HN 0.125 nan 8.280 nan 0.000 0.515 442 I N -1.544 119.103 120.570 0.127 0.000 2.252 442 I HA -0.344 3.441 4.170 -0.641 0.000 0.245 442 I C 2.257 178.318 176.117 -0.093 0.000 1.102 442 I CA 0.868 62.185 61.300 0.029 0.000 1.385 442 I CB -0.535 37.475 38.000 0.016 0.000 1.064 442 I HN 0.332 nan 8.210 nan 0.000 0.414 443 C N 0.868 119.999 119.300 -0.282 0.000 2.429 443 C HA -0.134 3.941 4.460 -0.641 0.000 0.277 443 C C 2.606 177.502 174.990 -0.156 0.000 1.262 443 C CA 0.834 59.680 59.018 -0.286 0.000 1.733 443 C CB -1.428 26.004 27.740 -0.513 0.000 2.010 443 C HN 0.550 nan 8.230 nan 0.000 0.483 444 N N -0.028 118.559 118.700 -0.188 0.000 2.166 444 N HA -0.145 4.210 4.740 -0.641 0.000 0.186 444 N C 1.434 176.860 175.510 -0.141 0.000 1.019 444 N CA 1.490 54.426 53.050 -0.190 0.000 0.856 444 N CB -0.810 37.496 38.487 -0.302 0.000 0.993 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.221 119.154 119.070 -0.228 0.000 2.293 445 H HA -0.012 4.160 4.556 -0.640 0.000 0.300 445 H C 1.852 177.226 175.328 0.076 0.000 1.082 445 H CA 1.604 57.600 56.048 -0.087 0.000 1.308 445 H CB 0.039 29.798 29.762 -0.005 0.000 1.375 445 H HN -0.099 nan 8.280 nan 0.000 0.495 446 V N 1.097 121.171 119.914 0.267 0.000 2.282 446 V HA -0.302 3.433 4.120 -0.641 0.000 0.249 446 V C 2.506 178.687 176.094 0.145 0.000 1.057 446 V CA 2.369 64.778 62.300 0.182 0.000 1.032 446 V CB -0.589 31.261 31.823 0.046 0.000 0.645 446 V HN 0.436 nan 8.190 nan 0.000 0.447 447 K N -1.045 119.409 120.400 0.089 0.000 2.057 447 K HA -0.239 3.696 4.320 -0.641 0.000 0.207 447 K C 2.255 178.908 176.600 0.089 0.000 1.049 447 K CA 1.935 58.259 56.287 0.062 0.000 0.931 447 K CB -0.351 32.162 32.500 0.022 0.000 0.714 447 K HN 0.552 nan 8.250 nan 0.000 0.440 448 Y N 0.586 120.907 120.300 0.036 0.000 2.145 448 Y HA -0.178 3.986 4.550 -0.643 0.000 0.286 448 Y C 1.943 177.906 175.900 0.105 0.000 1.145 448 Y CA 1.714 59.862 58.100 0.080 0.000 1.148 448 Y CB -0.351 38.199 38.460 0.149 0.000 0.981 448 Y HN 0.145 nan 8.280 nan 0.000 0.507 449 A N -0.753 122.187 122.820 0.200 0.000 1.898 449 A HA -0.127 3.808 4.320 -0.641 0.000 0.216 449 A C 2.195 179.820 177.584 0.068 0.000 1.181 449 A CA 2.045 54.170 52.037 0.147 0.000 0.620 449 A CB -1.274 17.902 19.000 0.293 0.000 0.819 449 A HN 0.498 nan 8.150 nan 0.000 0.442 450 T N -0.204 114.396 114.554 0.077 0.000 2.746 450 T HA -0.150 3.815 4.350 -0.641 0.000 0.267 450 T C 1.039 175.739 174.700 0.000 0.000 1.039 450 T CA 1.100 63.235 62.100 0.059 0.000 1.142 450 T CB -0.603 68.300 68.868 0.059 0.000 0.866 450 T HN 0.736 nan 8.240 nan 0.000 0.444 451 N N 1.004 119.671 118.700 -0.054 0.000 2.707 451 N HA -0.271 4.084 4.740 -0.641 0.000 0.253 451 N C -0.545 174.933 175.510 -0.052 0.000 0.998 451 N CA 0.407 53.402 53.050 -0.093 0.000 0.751 451 N CB -0.647 37.747 38.487 -0.155 0.000 0.920 451 N HN 0.481 nan 8.380 nan 0.000 0.539 452 K N -2.548 117.835 120.400 -0.029 0.000 3.130 452 K HA -0.274 3.661 4.320 -0.641 0.000 0.282 452 K C 0.962 177.545 176.600 -0.029 0.000 1.145 452 K CA 0.901 57.173 56.287 -0.025 0.000 0.831 452 K CB -1.744 30.738 32.500 -0.029 0.000 1.226 452 K HN 0.842 nan 8.250 nan 0.000 0.478 453 G N 0.583 109.372 108.800 -0.019 0.000 2.278 453 G HA2 -0.294 3.282 3.960 -0.641 0.000 0.210 453 G HA3 -0.294 3.282 3.960 -0.641 0.000 0.210 453 G C -0.121 174.764 174.900 -0.026 0.000 1.000 453 G CA 0.075 45.163 45.100 -0.020 0.000 0.635 453 G HN 0.428 nan 8.290 nan 0.000 0.495 454 N N 1.631 120.304 118.700 -0.045 0.000 3.188 454 N HA 0.432 4.788 4.740 -0.641 0.000 0.279 454 N C 0.706 176.185 175.510 -0.051 0.000 1.213 454 N CA -0.515 52.492 53.050 -0.072 0.000 1.138 454 N CB -0.215 38.226 38.487 -0.078 0.000 1.417 454 N HN 0.331 nan 8.380 nan 0.000 0.526 455 L N 1.936 123.159 121.223 -0.000 0.000 2.593 455 L HA 0.007 3.962 4.340 -0.641 0.000 0.287 455 L C 0.535 177.520 176.870 0.192 0.000 1.243 455 L CA 0.711 55.627 54.840 0.126 0.000 0.890 455 L CB 0.101 42.334 42.059 0.292 0.000 1.134 455 L HN 0.388 nan 8.230 nan 0.000 0.502 456 R N 1.827 122.440 120.500 0.188 0.000 2.532 456 R HA 0.333 4.289 4.340 -0.641 0.000 0.297 456 R C -0.675 175.781 176.300 0.260 0.000 0.984 456 R CA -0.621 55.610 56.100 0.219 0.000 0.884 456 R CB 2.070 32.363 30.300 -0.012 0.000 1.182 456 R HN 0.573 nan 8.270 nan 0.000 0.442 457 S N 1.464 117.321 115.700 0.260 0.000 2.560 457 S HA 0.468 4.553 4.470 -0.641 0.000 0.284 457 S C -0.153 174.494 174.600 0.077 0.000 1.327 457 S CA -0.114 58.138 58.200 0.086 0.000 1.055 457 S CB 1.179 64.375 63.200 -0.006 0.000 0.868 457 S HN 0.720 nan 8.310 nan 0.000 0.506 458 A N 2.124 124.944 122.820 -0.000 0.000 2.601 458 A HA 0.806 4.741 4.320 -0.641 0.000 0.291 458 A C -1.411 176.177 177.584 0.006 0.000 1.075 458 A CA -0.667 51.300 52.037 -0.116 0.000 0.671 458 A CB 1.073 19.936 19.000 -0.229 0.000 1.277 458 A HN 0.793 nan 8.150 nan 0.000 0.417 459 I N 0.131 120.694 120.570 -0.012 0.000 2.752 459 I HA 0.655 4.441 4.170 -0.641 0.000 0.295 459 I C -1.204 175.013 176.117 0.166 0.000 1.219 459 I CA -0.128 61.301 61.300 0.215 0.000 1.030 459 I CB 2.442 40.517 38.000 0.124 0.000 1.259 459 I HN 0.610 nan 8.210 nan 0.000 0.423 460 T N 7.717 122.410 114.554 0.231 0.000 2.786 460 T HA 0.568 4.533 4.350 -0.641 0.000 0.283 460 T C -0.426 174.076 174.700 -0.331 0.000 0.992 460 T CA -0.220 61.863 62.100 -0.028 0.000 0.954 460 T CB 0.867 69.744 68.868 0.014 0.000 0.934 460 T HN 0.289 nan 8.240 nan 0.000 0.440 461 I N 4.257 124.541 120.570 -0.478 0.000 2.328 461 I HA 0.406 4.191 4.170 -0.641 0.000 0.287 461 I C -0.430 175.330 176.117 -0.597 0.000 1.012 461 I CA -0.637 60.387 61.300 -0.460 0.000 1.195 461 I CB 0.661 38.372 38.000 -0.482 0.000 1.350 461 I HN 0.471 nan 8.210 nan 0.000 0.464 462 F N 6.695 126.546 119.950 -0.165 0.000 2.362 462 F HA 0.440 4.588 4.527 -0.631 0.000 0.311 462 F C -1.857 173.805 175.800 -0.229 0.000 1.161 462 F CA -2.314 55.504 58.000 -0.303 0.000 1.085 462 F CB -0.221 38.596 39.000 -0.304 0.000 1.311 462 F HN 0.224 nan 8.300 nan 0.000 0.524 463 P HA -0.027 nan 4.420 nan 0.000 0.264 463 P C -1.039 176.250 177.300 -0.019 0.000 1.183 463 P CA -0.036 62.934 63.100 -0.217 0.000 0.763 463 P CB 0.192 31.613 31.700 -0.465 0.000 0.807 464 Q N 3.176 122.925 119.800 -0.085 0.000 2.417 464 Q HA 0.156 4.111 4.340 -0.641 0.000 0.241 464 Q C 0.172 176.075 176.000 -0.161 0.000 1.008 464 Q CA -0.635 54.926 55.803 -0.404 0.000 0.901 464 Q CB 0.811 29.028 28.738 -0.868 0.000 1.259 464 Q HN 0.331 nan 8.270 nan 0.000 0.489 465 R N 0.561 120.958 120.500 -0.172 0.000 2.679 465 R HA -0.002 3.954 4.340 -0.641 0.000 0.268 465 R C 0.173 176.445 176.300 -0.047 0.000 1.044 465 R CA 1.103 57.175 56.100 -0.047 0.000 1.105 465 R CB 0.527 30.789 30.300 -0.063 0.000 0.989 465 R HN 0.991 nan 8.270 nan 0.000 0.447 466 T N -1.040 113.533 114.554 0.032 0.000 3.478 466 T HA 0.000 3.965 4.350 -0.641 0.000 0.223 466 T C 0.877 175.605 174.700 0.046 0.000 0.958 466 T CA 0.236 62.362 62.100 0.044 0.000 1.324 466 T CB -0.157 68.775 68.868 0.107 0.000 1.262 466 T HN 0.739 nan 8.240 nan 0.000 0.379 467 D N 1.037 121.487 120.400 0.083 0.000 2.402 467 D HA 0.261 4.516 4.640 -0.641 0.000 0.216 467 D C 1.574 177.866 176.300 -0.012 0.000 1.128 467 D CA 0.597 54.622 54.000 0.041 0.000 0.833 467 D CB -0.108 40.733 40.800 0.069 0.000 0.971 467 D HN 0.878 nan 8.370 nan 0.000 0.503 468 G N 1.570 110.364 108.800 -0.010 0.000 2.220 468 G HA2 -0.365 3.211 3.960 -0.641 0.000 0.269 468 G HA3 -0.365 3.211 3.960 -0.641 0.000 0.269 468 G C 1.024 175.875 174.900 -0.081 0.000 0.977 468 G CA 0.567 45.646 45.100 -0.035 0.000 0.634 468 G HN 0.462 nan 8.290 nan 0.000 0.539 469 K N -0.448 119.847 120.400 -0.175 0.000 2.373 469 K HA 0.264 4.199 4.320 -0.641 0.000 0.202 469 K C 0.474 176.767 176.600 -0.511 0.000 1.025 469 K CA 0.187 56.274 56.287 -0.333 0.000 1.115 469 K CB 0.369 32.620 32.500 -0.416 0.000 0.858 469 K HN 0.612 nan 8.250 nan 0.000 0.525 470 H N 0.016 119.083 119.070 -0.004 0.000 2.651 470 H HA 0.158 4.328 4.556 -0.643 0.000 0.241 470 H C -1.170 174.141 175.328 -0.028 0.000 1.225 470 H CA -0.745 55.283 56.048 -0.033 0.000 0.942 470 H CB 0.437 30.202 29.762 0.004 0.000 1.996 470 H HN -0.012 nan 8.280 nan 0.000 0.600 471 D N 0.563 120.992 120.400 0.048 0.000 2.382 471 D HA 0.074 4.329 4.640 -0.641 0.000 0.245 471 D C -0.172 176.154 176.300 0.043 0.000 1.120 471 D CA 0.234 54.293 54.000 0.099 0.000 0.890 471 D CB 0.653 41.485 40.800 0.053 0.000 1.201 471 D HN 0.119 nan 8.370 nan 0.000 0.433 472 F N 2.112 122.090 119.950 0.046 0.000 2.394 472 F HA 0.458 4.595 4.527 -0.650 0.000 0.340 472 F C 0.902 176.715 175.800 0.022 0.000 1.105 472 F CA -0.261 57.749 58.000 0.016 0.000 1.124 472 F CB 0.850 39.859 39.000 0.016 0.000 1.145 472 F HN -0.116 nan 8.300 nan 0.000 0.505 473 R N 1.613 122.206 120.500 0.154 0.000 2.626 473 R HA 0.514 4.470 4.340 -0.641 0.000 0.274 473 R C -1.820 174.594 176.300 0.191 0.000 1.031 473 R CA -0.926 55.269 56.100 0.157 0.000 0.898 473 R CB 2.006 32.395 30.300 0.148 0.000 1.222 473 R HN 0.366 nan 8.270 nan 0.000 0.455 474 V N 2.823 122.830 119.914 0.156 0.000 2.347 474 V HA 0.175 3.910 4.120 -0.641 0.000 0.280 474 V C 0.334 176.575 176.094 0.245 0.000 1.021 474 V CA -0.485 61.908 62.300 0.155 0.000 0.847 474 V CB 1.247 33.101 31.823 0.051 0.000 0.990 474 V HN 0.737 nan 8.190 nan 0.000 0.444 475 W N 2.427 123.748 121.300 0.036 0.000 2.519 475 W HA 0.010 4.302 4.660 -0.614 0.000 0.266 475 W C 1.059 177.526 176.519 -0.087 0.000 1.253 475 W CA -0.239 57.187 57.345 0.135 0.000 1.274 475 W CB -0.666 29.055 29.460 0.436 0.000 1.114 475 W HN 0.528 nan 8.180 nan 0.000 0.596 476 N N -0.250 118.404 118.700 -0.076 0.000 2.415 476 N HA 0.016 4.372 4.740 -0.641 0.000 0.248 476 N C 1.357 176.647 175.510 -0.367 0.000 1.271 476 N CA 0.905 53.587 53.050 -0.613 0.000 0.913 476 N CB 0.589 38.889 38.487 -0.312 0.000 1.129 476 N HN -0.119 nan 8.380 nan 0.000 0.444 477 S N -0.299 115.175 115.700 -0.377 0.000 2.439 477 S HA 0.063 4.148 4.470 -0.641 0.000 0.224 477 S C 0.292 174.777 174.600 -0.192 0.000 1.029 477 S CA 0.390 58.467 58.200 -0.205 0.000 0.946 477 S CB 0.143 63.274 63.200 -0.116 0.000 0.797 477 S HN 0.616 nan 8.310 nan 0.000 0.504 478 Q N -0.519 119.153 119.800 -0.214 0.000 2.421 478 Q HA 0.509 4.465 4.340 -0.641 0.000 0.280 478 Q C 0.154 176.007 176.000 -0.244 0.000 1.085 478 Q CA -0.518 55.156 55.803 -0.216 0.000 0.807 478 Q CB 2.116 30.768 28.738 -0.143 0.000 1.405 478 Q HN 0.115 nan 8.270 nan 0.000 0.419 479 L N 0.681 121.756 121.223 -0.246 0.000 2.046 479 L HA -0.016 3.940 4.340 -0.641 0.000 0.208 479 L C 0.570 177.286 176.870 -0.256 0.000 1.077 479 L CA 1.362 56.074 54.840 -0.214 0.000 0.747 479 L CB 0.002 41.935 42.059 -0.210 0.000 0.896 479 L HN 0.492 nan 8.230 nan 0.000 0.432 480 I N -0.105 120.225 120.570 -0.402 0.000 2.382 480 I HA 0.346 4.132 4.170 -0.641 0.000 0.286 480 I C -0.272 175.217 176.117 -1.047 0.000 1.002 480 I CA -0.290 60.619 61.300 -0.651 0.000 1.135 480 I CB 1.454 39.018 38.000 -0.727 0.000 1.288 480 I HN 0.090 nan 8.210 nan 0.000 0.448 481 R N 4.380 124.428 120.500 -0.755 0.000 2.680 481 R HA 0.461 4.416 4.340 -0.641 0.000 0.269 481 R C -1.642 174.444 176.300 -0.357 0.000 1.026 481 R CA -0.966 54.782 56.100 -0.587 0.000 0.889 481 R CB 2.633 32.807 30.300 -0.210 0.000 1.241 481 R HN 0.406 nan 8.270 nan 0.000 0.463 482 Y N 0.438 120.759 120.300 0.034 0.000 2.299 482 Y HA 0.428 4.593 4.550 -0.641 0.000 0.326 482 Y C 0.918 176.880 175.900 0.104 0.000 1.164 482 Y CA -0.688 57.489 58.100 0.127 0.000 1.234 482 Y CB 1.355 39.970 38.460 0.257 0.000 1.219 482 Y HN 0.594 nan 8.280 nan 0.000 0.497 483 A N 1.700 124.677 122.820 0.262 0.000 2.313 483 A HA 0.673 4.609 4.320 -0.641 0.000 0.261 483 A C 0.306 177.785 177.584 -0.174 0.000 1.090 483 A CA 0.169 52.209 52.037 0.005 0.000 0.807 483 A CB 0.026 19.037 19.000 0.017 0.000 1.055 483 A HN 0.876 nan 8.150 nan 0.000 0.492 484 G N -0.419 108.133 108.800 -0.415 0.000 2.687 484 G HA2 0.595 4.170 3.960 -0.641 0.000 0.301 484 G HA3 0.595 4.170 3.960 -0.641 0.000 0.301 484 G C -1.449 173.165 174.900 -0.477 0.000 1.416 484 G CA -0.311 44.588 45.100 -0.335 0.000 1.005 484 G HN 0.539 nan 8.290 nan 0.000 0.509 485 Y N 0.343 120.660 120.300 0.027 0.000 2.499 485 Y HA 0.521 4.685 4.550 -0.643 0.000 0.347 485 Y C 0.369 176.266 175.900 -0.005 0.000 0.987 485 Y CA -1.269 56.842 58.100 0.017 0.000 1.044 485 Y CB 2.152 40.622 38.460 0.016 0.000 1.245 485 Y HN 0.311 nan 8.280 nan 0.000 0.461 486 K N 2.878 123.367 120.400 0.147 0.000 2.312 486 K HA 0.285 4.221 4.320 -0.641 0.000 0.287 486 K C -0.483 176.157 176.600 0.066 0.000 1.062 486 K CA -0.477 55.856 56.287 0.076 0.000 0.934 486 K CB 0.806 33.334 32.500 0.046 0.000 1.027 486 K HN 0.645 nan 8.250 nan 0.000 0.478 487 Q N 2.359 122.184 119.800 0.041 0.000 2.169 487 Q HA 0.146 4.102 4.340 -0.641 0.000 0.234 487 Q C -1.634 174.370 176.000 0.006 0.000 0.980 487 Q CA -2.026 53.787 55.803 0.017 0.000 0.941 487 Q CB 0.620 29.363 28.738 0.008 0.000 1.199 487 Q HN 0.296 nan 8.270 nan 0.000 0.496 488 P HA -0.205 nan 4.420 nan 0.000 0.215 488 P C 0.803 178.101 177.300 -0.004 0.000 1.157 488 P CA 1.220 64.316 63.100 -0.006 0.000 0.868 488 P CB 0.094 31.786 31.700 -0.013 0.000 0.788 489 D N -0.846 119.551 120.400 -0.004 0.000 2.239 489 D HA -0.186 4.070 4.640 -0.641 0.000 0.202 489 D C 1.498 177.799 176.300 0.000 0.000 0.993 489 D CA 1.897 55.895 54.000 -0.003 0.000 0.874 489 D CB -0.510 40.288 40.800 -0.003 0.000 0.922 489 D HN 0.264 nan 8.370 nan 0.000 0.464 490 G N -0.313 108.488 108.800 0.003 0.000 2.213 490 G HA2 -0.272 3.303 3.960 -0.641 0.000 0.226 490 G HA3 -0.272 3.303 3.960 -0.641 0.000 0.226 490 G C 0.499 175.403 174.900 0.007 0.000 0.992 490 G CA 0.731 45.834 45.100 0.006 0.000 0.632 490 G HN 0.698 nan 8.290 nan 0.000 0.511 491 S N -0.323 115.381 115.700 0.005 0.000 2.641 491 S HA 0.701 4.787 4.470 -0.641 0.000 0.261 491 S C 0.085 174.689 174.600 0.006 0.000 1.257 491 S CA 0.629 58.831 58.200 0.003 0.000 0.983 491 S CB 1.666 64.866 63.200 0.000 0.000 0.990 491 S HN 0.608 nan 8.310 nan 0.000 0.572 492 T N 1.226 115.778 114.554 -0.004 0.000 2.841 492 T HA 0.484 4.449 4.350 -0.641 0.000 0.283 492 T C -0.802 173.888 174.700 -0.016 0.000 1.000 492 T CA -0.623 61.475 62.100 -0.003 0.000 0.977 492 T CB 0.952 69.805 68.868 -0.025 0.000 0.979 492 T HN 0.590 nan 8.240 nan 0.000 0.446 493 L N 3.385 124.631 121.223 0.039 0.000 2.282 493 L HA 0.622 4.578 4.340 -0.641 0.000 0.288 493 L C 0.795 177.690 176.870 0.042 0.000 1.033 493 L CA 0.464 55.334 54.840 0.051 0.000 0.807 493 L CB 0.248 42.381 42.059 0.123 0.000 1.209 493 L HN 0.988 nan 8.230 nan 0.000 0.423 494 G N 4.410 113.134 108.800 -0.125 0.000 2.499 494 G HA2 -0.253 3.322 3.960 -0.641 0.000 0.232 494 G HA3 -0.253 3.322 3.960 -0.641 0.000 0.232 494 G C -0.618 173.967 174.900 -0.524 0.000 1.251 494 G CA -0.104 44.858 45.100 -0.230 0.000 0.917 494 G HN 0.682 nan 8.290 nan 0.000 0.580 495 D N 1.662 121.918 120.400 -0.241 0.000 2.347 495 D HA 0.516 4.772 4.640 -0.641 0.000 0.235 495 D C -0.970 175.291 176.300 -0.064 0.000 1.149 495 D CA -1.831 52.077 54.000 -0.153 0.000 0.850 495 D CB 1.354 42.364 40.800 0.350 0.000 1.061 495 D HN -0.009 nan 8.370 nan 0.000 0.487 496 P HA -0.088 nan 4.420 nan 0.000 0.219 496 P C 0.894 178.213 177.300 0.031 0.000 1.146 496 P CA 0.871 63.953 63.100 -0.029 0.000 0.808 496 P CB 0.266 31.948 31.700 -0.030 0.000 0.779 497 A N -0.455 122.413 122.820 0.080 0.000 2.121 497 A HA -0.125 3.810 4.320 -0.641 0.000 0.218 497 A C 1.641 179.294 177.584 0.115 0.000 1.154 497 A CA 1.352 53.456 52.037 0.113 0.000 0.679 497 A CB -0.815 18.282 19.000 0.162 0.000 0.795 497 A HN 0.174 nan 8.150 nan 0.000 0.458 498 N N -0.525 118.237 118.700 0.103 0.000 2.204 498 N HA 0.125 4.480 4.740 -0.641 0.000 0.219 498 N C 1.139 176.680 175.510 0.052 0.000 1.151 498 N CA 0.262 53.380 53.050 0.113 0.000 0.867 498 N CB 0.664 39.234 38.487 0.140 0.000 1.043 498 N HN 0.190 nan 8.380 nan 0.000 0.516 499 V N 1.397 121.315 119.914 0.007 0.000 2.252 499 V HA -0.308 3.428 4.120 -0.641 0.000 0.249 499 V C 2.668 178.733 176.094 -0.048 0.000 1.056 499 V CA 1.965 64.241 62.300 -0.040 0.000 1.022 499 V CB -0.462 31.351 31.823 -0.017 0.000 0.641 499 V HN 0.381 nan 8.190 nan 0.000 0.445 500 Q N -1.063 118.713 119.800 -0.039 0.000 2.084 500 Q HA -0.250 3.705 4.340 -0.641 0.000 0.202 500 Q C 2.154 178.014 176.000 -0.233 0.000 0.978 500 Q CA 2.245 57.968 55.803 -0.133 0.000 0.844 500 Q CB -0.215 28.445 28.738 -0.130 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.426 501 F N 0.775 120.540 119.950 -0.308 0.000 2.146 501 F HA -0.108 4.030 4.527 -0.648 0.000 0.298 501 F C 2.081 177.785 175.800 -0.159 0.000 1.096 501 F CA 1.770 59.592 58.000 -0.296 0.000 1.275 501 F CB -0.485 38.458 39.000 -0.095 0.000 1.008 501 F HN -0.005 nan 8.300 nan 0.000 0.480 502 T N 0.042 114.525 114.554 -0.119 0.000 2.849 502 T HA -0.184 3.782 4.350 -0.641 0.000 0.270 502 T C 1.703 176.345 174.700 -0.096 0.000 1.066 502 T CA 1.745 63.748 62.100 -0.160 0.000 1.130 502 T CB -0.279 68.463 68.868 -0.209 0.000 0.864 502 T HN 0.430 nan 8.240 nan 0.000 0.481 503 E N 0.390 120.517 120.200 -0.122 0.000 2.122 503 E HA 0.093 4.059 4.350 -0.641 0.000 0.190 503 E C 2.099 178.633 176.600 -0.111 0.000 0.977 503 E CA 0.525 56.883 56.400 -0.070 0.000 0.820 503 E CB -0.075 29.581 29.700 -0.073 0.000 0.770 503 E HN 0.461 nan 8.360 nan 0.000 0.462 504 I N 0.891 121.333 120.570 -0.212 0.000 2.614 504 I HA -0.264 3.522 4.170 -0.641 0.000 0.258 504 I C 2.100 178.113 176.117 -0.174 0.000 1.189 504 I CA 0.427 61.629 61.300 -0.163 0.000 1.462 504 I CB -0.250 37.665 38.000 -0.141 0.000 1.092 504 I HN 0.252 nan 8.210 nan 0.000 0.442 505 C N 0.689 119.817 119.300 -0.286 0.000 2.466 505 C HA -0.049 4.026 4.460 -0.641 0.000 0.278 505 C C 2.697 177.716 174.990 0.048 0.000 1.288 505 C CA 0.323 59.216 59.018 -0.208 0.000 1.722 505 C CB -0.632 26.898 27.740 -0.350 0.000 2.017 505 C HN 0.422 nan 8.230 nan 0.000 0.488 506 I N 0.666 121.296 120.570 0.099 0.000 2.163 506 I HA -0.247 3.539 4.170 -0.641 0.000 0.240 506 I C 2.719 178.841 176.117 0.008 0.000 1.081 506 I CA 1.537 62.895 61.300 0.097 0.000 1.353 506 I CB -0.790 37.263 38.000 0.089 0.000 1.054 506 I HN 0.403 nan 8.210 nan 0.000 0.407 507 Q N 0.603 120.385 119.800 -0.030 0.000 2.515 507 Q HA -0.266 3.689 4.340 -0.641 0.000 0.215 507 Q C 1.833 177.781 176.000 -0.087 0.000 0.983 507 Q CA 1.364 57.126 55.803 -0.068 0.000 0.905 507 Q CB 0.153 28.840 28.738 -0.085 0.000 0.961 507 Q HN 0.403 nan 8.270 nan 0.000 0.503 508 Q N -2.093 117.672 119.800 -0.059 0.000 2.280 508 Q HA 0.194 4.150 4.340 -0.641 0.000 0.228 508 Q C 0.636 176.609 176.000 -0.045 0.000 0.857 508 Q CA 0.886 56.650 55.803 -0.065 0.000 0.939 508 Q CB 1.273 29.974 28.738 -0.062 0.000 1.114 508 Q HN 0.430 nan 8.270 nan 0.000 0.514 509 G N -1.167 107.627 108.800 -0.009 0.000 3.006 509 G HA2 -0.209 3.367 3.960 -0.641 0.000 0.195 509 G HA3 -0.209 3.367 3.960 -0.641 0.000 0.195 509 G C -0.531 174.406 174.900 0.062 0.000 1.034 509 G CA -0.394 44.706 45.100 0.001 0.000 0.807 509 G HN 0.203 nan 8.290 nan 0.000 0.469 510 W N 3.622 124.861 121.300 -0.102 0.000 2.477 510 W HA 0.420 4.691 4.660 -0.648 0.000 0.339 510 W C 0.398 176.891 176.519 -0.043 0.000 1.195 510 W CA 0.560 57.858 57.345 -0.077 0.000 1.324 510 W CB 0.465 29.876 29.460 -0.081 0.000 1.170 510 W HN 0.093 nan 8.180 nan 0.000 0.570 511 K N 6.134 126.166 120.400 -0.614 0.000 2.360 511 K HA 0.495 4.431 4.320 -0.641 0.000 0.235 511 K C 0.102 176.047 176.600 -1.092 0.000 1.077 511 K CA -0.543 55.374 56.287 -0.615 0.000 1.035 511 K CB 0.198 32.491 32.500 -0.346 0.000 1.623 511 K HN 0.467 nan 8.250 nan 0.000 0.462 512 A N 2.826 124.914 122.820 -1.221 0.000 2.546 512 A HA 0.114 4.049 4.320 -0.641 0.000 0.243 512 A C -1.574 175.648 177.584 -0.603 0.000 1.063 512 A CA -0.776 50.516 52.037 -1.241 0.000 0.757 512 A CB -0.006 18.745 19.000 -0.414 0.000 0.991 512 A HN 0.433 nan 8.150 nan 0.000 0.503 513 P HA 0.041 nan 4.420 nan 0.000 0.245 513 P C -0.015 177.155 177.300 -0.218 0.000 1.212 513 P CA -0.165 62.811 63.100 -0.207 0.000 0.774 513 P CB 0.213 31.882 31.700 -0.052 0.000 0.999 514 R N -0.873 119.392 120.500 -0.392 0.000 3.333 514 R HA -0.120 3.836 4.340 -0.641 0.000 0.256 514 R C 0.551 176.720 176.300 -0.220 0.000 1.010 514 R CA 0.968 56.686 56.100 -0.638 0.000 0.680 514 R CB -2.583 27.408 30.300 -0.516 0.000 1.102 514 R HN 0.344 nan 8.270 nan 0.000 0.440 515 G N -0.885 107.934 108.800 0.031 0.000 2.552 515 G HA2 0.464 4.039 3.960 -0.641 0.000 0.324 515 G HA3 0.464 4.039 3.960 -0.641 0.000 0.324 515 G C 0.631 175.628 174.900 0.161 0.000 1.217 515 G CA -0.480 44.685 45.100 0.107 0.000 0.989 515 G HN 0.219 nan 8.290 nan 0.000 0.490 516 R N -1.220 119.338 120.500 0.096 0.000 2.193 516 R HA 0.142 4.097 4.340 -0.641 0.000 0.213 516 R C -0.178 175.876 176.300 -0.409 0.000 1.055 516 R CA 0.795 56.836 56.100 -0.099 0.000 0.995 516 R CB -0.079 30.179 30.300 -0.071 0.000 0.893 516 R HN 0.355 nan 8.270 nan 0.000 0.459 517 F N 1.122 121.084 119.950 0.021 0.000 2.593 517 F HA 0.275 4.416 4.527 -0.643 0.000 0.336 517 F C -1.210 174.604 175.800 0.023 0.000 1.491 517 F CA -1.169 56.627 58.000 -0.340 0.000 1.114 517 F CB 0.985 39.530 39.000 -0.759 0.000 1.468 517 F HN -0.209 nan 8.300 nan 0.000 0.579 518 D N 1.777 122.427 120.400 0.416 0.000 2.313 518 D HA 0.198 4.453 4.640 -0.641 0.000 0.239 518 D C 0.205 176.836 176.300 0.552 0.000 1.142 518 D CA -0.079 54.222 54.000 0.502 0.000 0.847 518 D CB 2.283 43.432 40.800 0.581 0.000 1.082 518 D HN -0.016 nan 8.370 nan 0.000 0.480 519 V N 3.800 123.992 119.914 0.463 0.000 2.458 519 V HA -0.063 3.672 4.120 -0.641 0.000 0.287 519 V C 1.108 177.262 176.094 0.099 0.000 1.009 519 V CA -0.087 62.351 62.300 0.230 0.000 1.091 519 V CB -0.162 31.745 31.823 0.139 0.000 0.960 519 V HN 0.361 nan 8.190 nan 0.000 0.476 520 L N 8.615 129.797 121.223 -0.067 0.000 2.467 520 L HA 0.263 4.219 4.340 -0.641 0.000 0.270 520 L C -1.677 174.988 176.870 -0.342 0.000 1.205 520 L CA -1.178 53.459 54.840 -0.338 0.000 0.828 520 L CB 0.600 42.581 42.059 -0.129 0.000 1.101 520 L HN 0.478 nan 8.230 nan 0.000 0.479 521 P HA 0.220 nan 4.420 nan 0.000 0.286 521 P C -0.914 176.305 177.300 -0.134 0.000 1.261 521 P CA -0.562 62.308 63.100 -0.384 0.000 0.821 521 P CB 1.066 32.366 31.700 -0.667 0.000 1.013 522 L N 2.415 123.644 121.223 0.010 0.000 2.426 522 L HA 0.253 4.209 4.340 -0.641 0.000 0.271 522 L C 0.837 177.782 176.870 0.125 0.000 1.169 522 L CA -0.235 54.676 54.840 0.118 0.000 0.836 522 L CB 0.088 42.245 42.059 0.164 0.000 1.112 522 L HN 0.286 nan 8.230 nan 0.000 0.465 523 L N 5.091 126.428 121.223 0.190 0.000 2.366 523 L HA 0.448 4.404 4.340 -0.641 0.000 0.266 523 L C -0.789 176.088 176.870 0.011 0.000 1.010 523 L CA -0.358 54.518 54.840 0.061 0.000 0.879 523 L CB 0.910 43.064 42.059 0.159 0.000 1.228 523 L HN 0.513 nan 8.230 nan 0.000 0.439 524 L N 3.655 124.880 121.223 0.004 0.000 2.309 524 L HA 0.489 4.445 4.340 -0.641 0.000 0.282 524 L C -0.183 176.602 176.870 -0.141 0.000 1.036 524 L CA -0.352 54.473 54.840 -0.025 0.000 0.806 524 L CB 1.732 43.802 42.059 0.018 0.000 1.220 524 L HN 0.541 nan 8.230 nan 0.000 0.429 525 Q N 2.591 122.314 119.800 -0.128 0.000 2.325 525 Q HA 0.710 4.665 4.340 -0.641 0.000 0.270 525 Q C -1.508 174.363 176.000 -0.214 0.000 1.020 525 Q CA -0.603 55.090 55.803 -0.184 0.000 0.785 525 Q CB 2.144 30.828 28.738 -0.090 0.000 1.259 525 Q HN 0.786 nan 8.270 nan 0.000 0.452 526 A N 4.076 126.702 122.820 -0.324 0.000 2.355 526 A HA 0.472 4.408 4.320 -0.641 0.000 0.317 526 A C 0.004 177.104 177.584 -0.807 0.000 1.094 526 A CA -0.487 51.108 52.037 -0.738 0.000 0.764 526 A CB 0.928 19.761 19.000 -0.279 0.000 1.230 526 A HN 0.998 nan 8.150 nan 0.000 0.448 527 N N 0.537 118.384 118.700 -1.423 0.000 2.693 527 N HA -0.239 4.116 4.740 -0.641 0.000 0.249 527 N C 1.073 176.492 175.510 -0.151 0.000 1.119 527 N CA 2.506 55.226 53.050 -0.550 0.000 0.717 527 N CB -0.891 37.447 38.487 -0.249 0.000 1.071 527 N HN 2.155 nan 8.380 nan 0.000 0.555 528 G N -1.673 107.005 108.800 -0.203 0.000 2.199 528 G HA2 -0.344 3.232 3.960 -0.641 0.000 0.254 528 G HA3 -0.344 3.232 3.960 -0.641 0.000 0.254 528 G C 0.361 175.263 174.900 0.004 0.000 0.982 528 G CA 0.428 45.493 45.100 -0.059 0.000 0.632 528 G HN 0.516 nan 8.290 nan 0.000 0.529 529 N N 1.404 120.070 118.700 -0.056 0.000 2.260 529 N HA 0.269 4.625 4.740 -0.641 0.000 0.230 529 N C -0.119 175.353 175.510 -0.063 0.000 1.323 529 N CA 0.210 53.254 53.050 -0.009 0.000 0.897 529 N CB 0.166 38.634 38.487 -0.033 0.000 1.146 529 N HN 0.254 nan 8.380 nan 0.000 0.460 530 D N 0.879 121.278 120.400 -0.003 0.000 2.372 530 D HA 0.180 4.436 4.640 -0.641 0.000 0.243 530 D C -1.881 174.252 176.300 -0.278 0.000 1.121 530 D CA -0.747 53.191 54.000 -0.103 0.000 0.898 530 D CB 0.077 40.989 40.800 0.186 0.000 1.202 530 D HN 0.279 nan 8.370 nan 0.000 0.428 531 P HA 0.077 nan 4.420 nan 0.000 0.269 531 P C -0.672 176.428 177.300 -0.334 0.000 1.209 531 P CA -0.088 62.650 63.100 -0.602 0.000 0.776 531 P CB 1.022 31.930 31.700 -1.319 0.000 0.876 532 E N 1.176 121.234 120.200 -0.237 0.000 2.227 532 E HA 0.460 4.425 4.350 -0.641 0.000 0.268 532 E C -0.376 176.011 176.600 -0.354 0.000 0.907 532 E CA -1.016 55.218 56.400 -0.277 0.000 0.786 532 E CB 1.648 31.188 29.700 -0.267 0.000 1.191 532 E HN 0.382 nan 8.360 nan 0.000 0.411 533 L N 2.109 123.027 121.223 -0.508 0.000 2.399 533 L HA 0.540 4.496 4.340 -0.641 0.000 0.265 533 L C -0.777 175.572 176.870 -0.868 0.000 1.089 533 L CA -0.294 54.281 54.840 -0.443 0.000 0.802 533 L CB 0.399 42.290 42.059 -0.280 0.000 1.180 533 L HN 0.490 nan 8.230 nan 0.000 0.454 534 F N -0.152 119.616 119.950 -0.303 0.000 2.650 534 F HA 0.266 3.675 4.527 -1.864 0.000 0.310 534 F C -0.447 175.168 175.800 -0.309 0.000 1.112 534 F CA -0.788 56.916 58.000 -0.494 0.000 0.986 534 F CB 1.839 40.288 39.000 -0.919 0.000 1.285 534 F HN 0.237 nan 8.300 nan 0.000 0.440 535 Q N 2.802 122.562 119.800 -0.066 0.000 2.340 535 Q HA 0.561 4.516 4.340 -0.641 0.000 0.259 535 Q C -0.862 175.257 176.000 0.199 0.000 0.964 535 Q CA -0.252 55.593 55.803 0.071 0.000 0.900 535 Q CB 1.018 29.820 28.738 0.107 0.000 1.228 535 Q HN 0.575 nan 8.270 nan 0.000 0.449 536 I N 6.856 127.568 120.570 0.235 0.000 2.668 536 I HA 0.069 3.855 4.170 -0.641 0.000 0.285 536 I C -1.798 174.447 176.117 0.213 0.000 1.168 536 I CA -1.605 59.868 61.300 0.289 0.000 1.424 536 I CB 0.463 38.550 38.000 0.145 0.000 1.377 536 I HN 0.537 nan 8.210 nan 0.000 0.560 537 P HA -0.037 nan 4.420 nan 0.000 0.256 537 P C -1.950 175.415 177.300 0.108 0.000 1.173 537 P CA -0.610 62.583 63.100 0.155 0.000 0.768 537 P CB 0.071 31.843 31.700 0.120 0.000 0.758 538 P HA -0.256 nan 4.420 nan 0.000 0.218 538 P C 1.381 178.723 177.300 0.070 0.000 1.152 538 P CA 1.462 64.617 63.100 0.091 0.000 0.857 538 P CB -0.211 31.545 31.700 0.093 0.000 0.787 539 E N -0.297 119.940 120.200 0.062 0.000 2.409 539 E HA -0.123 3.843 4.350 -0.641 0.000 0.198 539 E C 1.635 178.258 176.600 0.038 0.000 1.024 539 E CA 0.946 57.374 56.400 0.046 0.000 0.861 539 E CB -0.997 28.727 29.700 0.040 0.000 0.788 539 E HN 0.339 nan 8.360 nan 0.000 0.521 540 L N 0.719 121.968 121.223 0.043 0.000 2.477 540 L HA 0.127 4.082 4.340 -0.641 0.000 0.220 540 L C 0.681 177.572 176.870 0.035 0.000 1.106 540 L CA -0.022 54.838 54.840 0.033 0.000 0.851 540 L CB 0.567 42.640 42.059 0.023 0.000 0.994 540 L HN -0.117 nan 8.230 nan 0.000 0.462 541 V N 2.684 122.623 119.914 0.042 0.000 2.338 541 V HA 0.077 3.813 4.120 -0.641 0.000 0.255 541 V C 0.096 176.221 176.094 0.051 0.000 1.082 541 V CA -0.424 61.899 62.300 0.039 0.000 0.951 541 V CB 0.849 32.694 31.823 0.036 0.000 1.102 541 V HN 0.071 nan 8.190 nan 0.000 0.489 542 L N 6.144 127.399 121.223 0.054 0.000 2.361 542 L HA 0.426 4.382 4.340 -0.641 0.000 0.278 542 L C 0.140 177.043 176.870 0.055 0.000 1.113 542 L CA 0.688 55.552 54.840 0.040 0.000 0.849 542 L CB 0.239 42.315 42.059 0.029 0.000 1.155 542 L HN 0.641 nan 8.230 nan 0.000 0.452 543 E N 3.500 123.717 120.200 0.029 0.000 2.299 543 E HA 0.628 4.594 4.350 -0.641 0.000 0.265 543 E C -1.424 175.135 176.600 -0.067 0.000 0.911 543 E CA -1.058 55.365 56.400 0.038 0.000 0.789 543 E CB 2.546 32.304 29.700 0.097 0.000 1.246 543 E HN 0.405 nan 8.360 nan 0.000 0.427 544 V N 3.193 123.044 119.914 -0.105 0.000 2.483 544 V HA 0.327 4.062 4.120 -0.641 0.000 0.297 544 V C -2.311 173.759 176.094 -0.039 0.000 1.027 544 V CA -1.858 60.328 62.300 -0.190 0.000 0.855 544 V CB 1.612 33.090 31.823 -0.575 0.000 0.995 544 V HN 0.558 nan 8.190 nan 0.000 0.424 545 P HA 0.301 nan 4.420 nan 0.000 0.280 545 P C -0.931 176.417 177.300 0.080 0.000 1.244 545 P CA -0.216 62.893 63.100 0.014 0.000 0.784 545 P CB 1.239 32.942 31.700 0.006 0.000 0.913 546 I N 4.863 125.521 120.570 0.147 0.000 2.304 546 I HA 0.304 4.089 4.170 -0.641 0.000 0.291 546 I C 1.155 177.468 176.117 0.326 0.000 1.018 546 I CA -0.317 61.136 61.300 0.256 0.000 1.260 546 I CB 0.171 38.400 38.000 0.383 0.000 1.390 546 I HN 0.436 nan 8.210 nan 0.000 0.475 547 R N 5.275 125.927 120.500 0.253 0.000 2.837 547 R HA 0.497 4.453 4.340 -0.641 0.000 0.271 547 R C -1.045 175.277 176.300 0.036 0.000 0.993 547 R CA -0.694 55.554 56.100 0.245 0.000 0.931 547 R CB 1.942 32.363 30.300 0.202 0.000 1.206 547 R HN 0.519 nan 8.270 nan 0.000 0.474 548 H N 2.609 121.519 119.070 -0.268 0.000 2.467 548 H HA 0.306 4.478 4.556 -0.641 0.000 0.331 548 H C -1.730 173.260 175.328 -0.564 0.000 1.120 548 H CA -2.028 53.659 56.048 -0.601 0.000 1.270 548 H CB 2.234 31.457 29.762 -0.897 0.000 1.466 548 H HN 0.380 nan 8.280 nan 0.000 0.504 549 P HA 0.086 nan 4.420 nan 0.000 0.256 549 P C 0.064 177.160 177.300 -0.340 0.000 1.335 549 P CA 0.621 63.135 63.100 -0.976 0.000 0.808 549 P CB 0.498 31.258 31.700 -1.568 0.000 1.305 550 K N -1.590 118.772 120.400 -0.063 0.000 2.929 550 K HA 0.194 4.130 4.320 -0.641 0.000 0.188 550 K C 0.369 177.045 176.600 0.128 0.000 1.654 550 K CA 0.004 56.283 56.287 -0.012 0.000 1.349 550 K CB 0.384 32.847 32.500 -0.062 0.000 1.879 550 K HN 0.017 nan 8.250 nan 0.000 0.626 551 F N 3.032 122.740 119.950 -0.404 0.000 2.451 551 F HA 0.123 4.266 4.527 -0.641 0.000 0.356 551 F C 0.167 175.646 175.800 -0.536 0.000 1.178 551 F CA -0.664 56.945 58.000 -0.650 0.000 1.210 551 F CB 0.549 38.754 39.000 -1.325 0.000 1.504 551 F HN 0.000 nan 8.300 nan 0.000 0.598 552 D N 1.887 122.275 120.400 -0.020 0.000 2.384 552 D HA -0.171 4.084 4.640 -0.641 0.000 0.222 552 D C 1.818 178.181 176.300 0.104 0.000 0.976 552 D CA 0.953 54.981 54.000 0.046 0.000 0.915 552 D CB 0.033 40.888 40.800 0.092 0.000 0.896 552 D HN 0.648 nan 8.370 nan 0.000 0.523 553 W N -0.895 120.517 121.300 0.186 0.000 2.905 553 W HA 0.086 4.361 4.660 -0.641 0.000 0.251 553 W C 1.148 177.765 176.519 0.163 0.000 1.305 553 W CA -0.471 56.950 57.345 0.127 0.000 1.465 553 W CB -1.008 28.487 29.460 0.057 0.000 1.122 553 W HN -0.106 nan 8.180 nan 0.000 0.659 554 F N 3.882 123.601 119.950 -0.385 0.000 2.095 554 F HA -0.257 3.885 4.527 -0.641 0.000 0.298 554 F C 2.702 178.515 175.800 0.023 0.000 1.104 554 F CA 3.279 61.101 58.000 -0.296 0.000 1.232 554 F CB -0.269 38.486 39.000 -0.409 0.000 0.987 554 F HN -0.134 nan 8.300 nan 0.000 0.475 555 K N -0.522 119.991 120.400 0.188 0.000 2.218 555 K HA -0.224 3.711 4.320 -0.641 0.000 0.205 555 K C 1.403 178.054 176.600 0.085 0.000 1.046 555 K CA 1.962 58.332 56.287 0.138 0.000 0.933 555 K CB -0.712 31.864 32.500 0.127 0.000 0.728 555 K HN 0.239 nan 8.250 nan 0.000 0.454 556 D N 1.247 121.715 120.400 0.113 0.000 2.264 556 D HA -0.083 4.172 4.640 -0.641 0.000 0.208 556 D C 1.873 178.206 176.300 0.055 0.000 0.966 556 D CA 0.816 54.876 54.000 0.100 0.000 0.864 556 D CB -0.066 40.823 40.800 0.148 0.000 0.933 556 D HN 0.263 nan 8.370 nan 0.000 0.499 557 L N 0.240 121.458 121.223 -0.010 0.000 2.265 557 L HA -0.043 3.913 4.340 -0.641 0.000 0.215 557 L C 1.524 178.387 176.870 -0.011 0.000 1.117 557 L CA 0.862 55.660 54.840 -0.070 0.000 0.782 557 L CB -0.497 41.378 42.059 -0.306 0.000 0.914 557 L HN 0.094 nan 8.230 nan 0.000 0.441 558 G N 0.560 109.362 108.800 0.003 0.000 2.272 558 G HA2 -0.272 3.303 3.960 -0.641 0.000 0.280 558 G HA3 -0.272 3.303 3.960 -0.641 0.000 0.280 558 G C -0.052 174.859 174.900 0.018 0.000 1.067 558 G CA -0.045 45.077 45.100 0.036 0.000 0.902 558 G HN 0.229 nan 8.290 nan 0.000 0.500 559 L N -0.588 120.602 121.223 -0.055 0.000 2.334 559 L HA 0.848 4.803 4.340 -0.641 0.000 0.275 559 L C 0.573 177.328 176.870 -0.192 0.000 1.036 559 L CA -0.790 53.963 54.840 -0.144 0.000 0.807 559 L CB 1.846 43.802 42.059 -0.173 0.000 1.231 559 L HN 0.497 nan 8.230 nan 0.000 0.438 560 K N 0.911 121.067 120.400 -0.405 0.000 2.575 560 K HA 0.480 4.416 4.320 -0.641 0.000 0.279 560 K C -2.106 174.578 176.600 0.140 0.000 0.969 560 K CA -1.025 55.172 56.287 -0.151 0.000 0.868 560 K CB 2.388 34.711 32.500 -0.295 0.000 1.457 560 K HN 0.594 nan 8.250 nan 0.000 0.426 561 W N 2.393 123.747 121.300 0.090 0.000 3.118 561 W HA 0.367 4.645 4.660 -0.635 0.000 0.328 561 W C -1.266 175.384 176.519 0.219 0.000 1.239 561 W CA -0.882 56.587 57.345 0.207 0.000 1.176 561 W CB 1.766 31.216 29.460 -0.018 0.000 1.433 561 W HN 0.710 nan 8.180 nan 0.000 0.562 562 Y N 0.366 120.583 120.300 -0.137 0.000 2.304 562 Y HA 0.542 4.712 4.550 -0.635 0.000 0.327 562 Y C 0.995 177.111 175.900 0.361 0.000 1.209 562 Y CA 0.074 58.174 58.100 0.001 0.000 1.299 562 Y CB 0.385 38.708 38.460 -0.229 0.000 1.249 562 Y HN 0.438 nan 8.280 nan 0.000 0.519 563 G N 1.823 110.860 108.800 0.396 0.000 2.551 563 G HA2 -0.011 3.564 3.960 -0.641 0.000 0.216 563 G HA3 -0.011 3.564 3.960 -0.641 0.000 0.216 563 G C -0.232 175.002 174.900 0.556 0.000 1.137 563 G CA -0.035 45.365 45.100 0.501 0.000 0.798 563 G HN 0.540 nan 8.290 nan 0.000 0.536 564 L N 2.881 124.382 121.223 0.464 0.000 2.272 564 L HA 0.449 4.405 4.340 -0.641 0.000 0.284 564 L C -2.233 174.786 176.870 0.247 0.000 1.045 564 L CA -2.625 52.397 54.840 0.304 0.000 0.842 564 L CB 1.390 43.562 42.059 0.188 0.000 1.224 564 L HN -0.157 nan 8.230 nan 0.000 0.430 565 P HA 0.329 nan 4.420 nan 0.000 0.287 565 P C -1.335 175.875 177.300 -0.150 0.000 1.281 565 P CA -0.374 62.590 63.100 -0.228 0.000 0.781 565 P CB 1.520 32.689 31.700 -0.884 0.000 0.903 566 A N 4.081 126.808 122.820 -0.155 0.000 2.768 566 A HA 0.353 4.288 4.320 -0.641 0.000 0.299 566 A C -0.415 176.927 177.584 -0.404 0.000 1.171 566 A CA -0.586 51.291 52.037 -0.268 0.000 0.759 566 A CB 0.537 19.408 19.000 -0.215 0.000 1.267 566 A HN 0.278 nan 8.150 nan 0.000 0.421 567 V N 2.699 122.224 119.914 -0.648 0.000 2.485 567 V HA 0.201 3.937 4.120 -0.641 0.000 0.287 567 V C 1.298 176.925 176.094 -0.778 0.000 1.022 567 V CA 1.382 63.243 62.300 -0.732 0.000 1.067 567 V CB 0.896 32.152 31.823 -0.945 0.000 0.967 567 V HN 1.086 nan 8.190 nan 0.000 0.479 568 S N 1.835 117.282 115.700 -0.421 0.000 2.666 568 S HA 0.047 4.132 4.470 -0.641 0.000 0.239 568 S C 0.921 175.433 174.600 -0.146 0.000 1.031 568 S CA -0.041 57.996 58.200 -0.272 0.000 1.015 568 S CB -0.065 63.019 63.200 -0.193 0.000 0.981 568 S HN 0.804 nan 8.310 nan 0.000 0.547 569 N N 1.302 119.915 118.700 -0.145 0.000 2.270 569 N HA 0.256 4.612 4.740 -0.641 0.000 0.198 569 N C 0.176 175.676 175.510 -0.016 0.000 1.117 569 N CA -0.197 52.801 53.050 -0.086 0.000 0.845 569 N CB -0.329 38.089 38.487 -0.114 0.000 0.980 569 N HN 0.396 nan 8.380 nan 0.000 0.486 570 M N 0.318 119.930 119.600 0.020 0.000 2.371 570 M HA 0.334 4.430 4.480 -0.641 0.000 0.301 570 M C -0.414 175.992 176.300 0.177 0.000 1.173 570 M CA -0.798 54.569 55.300 0.112 0.000 1.020 570 M CB 1.701 34.400 32.600 0.164 0.000 1.490 570 M HN 0.007 nan 8.290 nan 0.000 0.485 571 L N 2.220 123.549 121.223 0.176 0.000 2.313 571 L HA 0.491 4.447 4.340 -0.641 0.000 0.283 571 L C -1.425 175.546 176.870 0.168 0.000 1.013 571 L CA -0.928 54.008 54.840 0.160 0.000 0.816 571 L CB 1.332 43.438 42.059 0.079 0.000 1.236 571 L HN 0.534 nan 8.230 nan 0.000 0.419 572 L N 5.013 126.340 121.223 0.173 0.000 2.264 572 L HA 0.427 4.382 4.340 -0.641 0.000 0.289 572 L C -0.431 176.470 176.870 0.052 0.000 1.044 572 L CA 0.334 55.160 54.840 -0.025 0.000 0.807 572 L CB 1.228 43.250 42.059 -0.060 0.000 1.192 572 L HN 0.670 nan 8.230 nan 0.000 0.425 573 E N 5.595 125.738 120.200 -0.094 0.000 2.145 573 E HA 0.546 4.511 4.350 -0.641 0.000 0.270 573 E C -1.407 175.115 176.600 -0.130 0.000 0.906 573 E CA -0.452 55.908 56.400 -0.067 0.000 0.761 573 E CB 0.993 30.645 29.700 -0.079 0.000 1.116 573 E HN 0.684 nan 8.360 nan 0.000 0.408 574 I N 3.005 123.504 120.570 -0.118 0.000 2.533 574 I HA 0.317 4.102 4.170 -0.641 0.000 0.290 574 I C 0.718 176.602 176.117 -0.388 0.000 1.056 574 I CA -0.809 60.283 61.300 -0.347 0.000 1.057 574 I CB 2.136 39.900 38.000 -0.393 0.000 1.240 574 I HN 0.834 nan 8.210 nan 0.000 0.423 575 G N 4.167 112.688 108.800 -0.466 0.000 2.422 575 G HA2 -0.108 3.467 3.960 -0.641 0.000 0.301 575 G HA3 -0.108 3.467 3.960 -0.641 0.000 0.301 575 G C 1.071 176.011 174.900 0.065 0.000 0.981 575 G CA 0.977 46.039 45.100 -0.064 0.000 0.994 575 G HN 1.587 nan 8.290 nan 0.000 0.514 576 G N -1.855 106.938 108.800 -0.013 0.000 2.284 576 G HA2 -0.277 3.299 3.960 -0.641 0.000 0.247 576 G HA3 -0.277 3.299 3.960 -0.641 0.000 0.247 576 G C 0.617 175.465 174.900 -0.087 0.000 1.012 576 G CA 0.542 45.641 45.100 -0.003 0.000 0.618 576 G HN 1.293 nan 8.290 nan 0.000 0.521 577 L N 0.981 122.092 121.223 -0.186 0.000 2.417 577 L HA 0.540 4.496 4.340 -0.641 0.000 0.268 577 L C 0.393 177.035 176.870 -0.380 0.000 1.158 577 L CA -0.198 54.426 54.840 -0.361 0.000 0.819 577 L CB 0.786 42.517 42.059 -0.547 0.000 1.112 577 L HN 0.234 nan 8.230 nan 0.000 0.458 578 E N 2.434 122.343 120.200 -0.485 0.000 2.176 578 E HA 0.390 4.356 4.350 -0.641 0.000 0.267 578 E C -1.522 174.778 176.600 -0.501 0.000 0.893 578 E CA -0.428 55.767 56.400 -0.341 0.000 0.761 578 E CB 1.713 31.311 29.700 -0.169 0.000 1.133 578 E HN 0.261 nan 8.360 nan 0.000 0.409 579 F N 1.802 121.724 119.950 -0.048 0.000 2.311 579 F HA 0.116 4.256 4.527 -0.644 0.000 0.371 579 F C 1.418 177.247 175.800 0.048 0.000 1.083 579 F CA -0.572 57.424 58.000 -0.007 0.000 1.113 579 F CB 1.251 40.230 39.000 -0.035 0.000 1.349 579 F HN 0.423 nan 8.300 nan 0.000 0.470 580 S N 1.150 116.952 115.700 0.170 0.000 2.481 580 S HA 0.194 4.280 4.470 -0.641 0.000 0.231 580 S C 0.835 175.546 174.600 0.184 0.000 0.996 580 S CA 0.342 58.629 58.200 0.144 0.000 0.942 580 S CB 0.036 63.296 63.200 0.100 0.000 0.768 580 S HN 0.508 nan 8.310 nan 0.000 0.520 581 A N 0.998 123.979 122.820 0.268 0.000 2.409 581 A HA 0.587 4.523 4.320 -0.641 0.000 0.300 581 A C -0.101 177.713 177.584 0.384 0.000 1.273 581 A CA -0.659 51.559 52.037 0.302 0.000 0.774 581 A CB 0.286 19.471 19.000 0.309 0.000 1.144 581 A HN 0.962 nan 8.150 nan 0.000 0.472 582 C N 0.985 120.460 119.300 0.292 0.000 3.327 582 C HA 0.484 4.560 4.460 -0.641 0.000 0.192 582 C C -2.635 172.498 174.990 0.238 0.000 1.603 582 C CA -1.856 57.314 59.018 0.254 0.000 1.222 582 C CB -0.206 27.706 27.740 0.287 0.000 1.981 582 C HN 0.578 nan 8.230 nan 0.000 0.563 583 P HA 0.274 nan 4.420 nan 0.000 0.265 583 P C -0.600 176.714 177.300 0.025 0.000 1.193 583 P CA 1.045 64.102 63.100 -0.072 0.000 0.765 583 P CB 0.460 32.095 31.700 -0.108 0.000 0.823 584 F N -0.110 119.774 119.950 -0.110 0.000 2.613 584 F HA 0.781 4.925 4.527 -0.639 0.000 0.314 584 F C -0.616 175.105 175.800 -0.132 0.000 1.075 584 F CA -1.194 56.758 58.000 -0.080 0.000 0.945 584 F CB 1.536 40.371 39.000 -0.275 0.000 1.310 584 F HN 0.419 nan 8.300 nan 0.000 0.467 585 S N 0.013 115.820 115.700 0.178 0.000 2.618 585 S HA 0.975 5.061 4.470 -0.641 0.000 0.277 585 S C -0.717 173.847 174.600 -0.060 0.000 1.138 585 S CA -0.178 58.047 58.200 0.043 0.000 0.844 585 S CB 1.565 64.861 63.200 0.161 0.000 1.127 585 S HN 1.549 nan 8.310 nan 0.000 0.474 586 G N -0.251 108.472 108.800 -0.128 0.000 3.433 586 G HA2 0.701 4.276 3.960 -0.641 0.000 0.173 586 G HA3 0.701 4.276 3.960 -0.641 0.000 0.173 586 G C -1.657 173.247 174.900 0.007 0.000 1.196 586 G CA -0.114 44.830 45.100 -0.260 0.000 1.062 586 G HN 1.245 nan 8.290 nan 0.000 0.699 587 W N -1.502 119.790 121.300 -0.012 0.000 3.074 587 W HA 0.804 5.079 4.660 -0.642 0.000 0.332 587 W C -1.614 174.894 176.519 -0.019 0.000 1.253 587 W CA -2.158 55.197 57.345 0.017 0.000 1.180 587 W CB 0.377 29.893 29.460 0.095 0.000 1.445 587 W HN 0.466 nan 8.180 nan 0.000 0.573 588 Y N 2.260 122.763 120.300 0.338 0.000 2.301 588 Y HA 0.383 4.548 4.550 -0.641 0.000 0.328 588 Y C 0.807 176.776 175.900 0.116 0.000 1.242 588 Y CA -0.775 57.397 58.100 0.119 0.000 1.323 588 Y CB 1.383 39.808 38.460 -0.059 0.000 1.266 588 Y HN 0.400 nan 8.280 nan 0.000 0.527 589 M N 1.793 121.541 119.600 0.247 0.000 2.268 589 M HA 0.348 4.443 4.480 -0.641 0.000 0.344 589 M C 1.044 177.332 176.300 -0.019 0.000 1.106 589 M CA -0.116 55.256 55.300 0.120 0.000 1.010 589 M CB 1.385 34.034 32.600 0.082 0.000 1.649 589 M HN 0.880 nan 8.290 nan 0.000 0.443 590 G N 1.539 110.289 108.800 -0.082 0.000 2.574 590 G HA2 -0.340 3.236 3.960 -0.641 0.000 0.220 590 G HA3 -0.340 3.236 3.960 -0.641 0.000 0.220 590 G C 1.159 175.902 174.900 -0.262 0.000 1.173 590 G CA 1.962 46.935 45.100 -0.212 0.000 0.772 590 G HN 0.896 nan 8.290 nan 0.000 0.585 591 T N -0.717 113.723 114.554 -0.190 0.000 2.822 591 T HA -0.107 3.858 4.350 -0.641 0.000 0.270 591 T C 1.943 176.475 174.700 -0.280 0.000 1.064 591 T CA 1.795 63.740 62.100 -0.258 0.000 1.131 591 T CB -0.382 68.304 68.868 -0.304 0.000 0.858 591 T HN 0.564 nan 8.240 nan 0.000 0.483 592 E N 0.866 120.920 120.200 -0.244 0.000 2.085 592 E HA -0.074 3.891 4.350 -0.641 0.000 0.194 592 E C 2.099 178.424 176.600 -0.458 0.000 0.994 592 E CA 1.559 57.822 56.400 -0.230 0.000 0.801 592 E CB -0.310 29.386 29.700 -0.005 0.000 0.743 592 E HN 0.633 nan 8.360 nan 0.000 0.453 593 I N -0.097 120.025 120.570 -0.747 0.000 2.385 593 I HA -0.023 3.762 4.170 -0.641 0.000 0.244 593 I C 2.581 178.096 176.117 -1.002 0.000 1.089 593 I CA 0.821 61.382 61.300 -1.231 0.000 1.410 593 I CB -0.448 36.581 38.000 -1.617 0.000 1.117 593 I HN 0.082 nan 8.210 nan 0.000 0.429 594 G N 0.664 109.087 108.800 -0.628 0.000 2.422 594 G HA2 -0.107 3.469 3.960 -0.641 0.000 0.218 594 G HA3 -0.107 3.469 3.960 -0.641 0.000 0.218 594 G C 1.587 176.411 174.900 -0.126 0.000 1.140 594 G CA 0.945 45.887 45.100 -0.262 0.000 0.775 594 G HN 0.222 nan 8.290 nan 0.000 0.545 595 V N 0.043 119.835 119.914 -0.203 0.000 2.490 595 V HA 0.093 3.828 4.120 -0.641 0.000 0.238 595 V C 2.764 178.783 176.094 -0.125 0.000 1.056 595 V CA 0.840 63.054 62.300 -0.143 0.000 1.075 595 V CB -0.222 31.486 31.823 -0.191 0.000 0.746 595 V HN 0.100 nan 8.190 nan 0.000 0.479 596 R N 0.760 121.151 120.500 -0.181 0.000 2.052 596 R HA -0.020 3.936 4.340 -0.641 0.000 0.226 596 R C 1.957 178.196 176.300 -0.100 0.000 1.145 596 R CA 1.497 57.515 56.100 -0.138 0.000 0.952 596 R CB -1.064 29.142 30.300 -0.156 0.000 0.847 596 R HN 0.477 nan 8.270 nan 0.000 0.431 597 D N 0.041 120.301 120.400 -0.233 0.000 2.144 597 D HA -0.129 4.127 4.640 -0.641 0.000 0.200 597 D C 2.024 178.356 176.300 0.053 0.000 0.978 597 D CA 1.197 55.080 54.000 -0.195 0.000 0.833 597 D CB -0.204 40.147 40.800 -0.749 0.000 0.961 597 D HN 0.365 nan 8.370 nan 0.000 0.470 598 Y N -0.282 119.924 120.300 -0.157 0.000 2.347 598 Y HA -0.032 4.133 4.550 -0.641 0.000 0.294 598 Y C 2.332 178.275 175.900 0.071 0.000 1.117 598 Y CA 0.221 58.311 58.100 -0.016 0.000 1.184 598 Y CB 0.338 38.757 38.460 -0.068 0.000 1.047 598 Y HN 0.016 nan 8.280 nan 0.000 0.546 599 C N -0.835 118.574 119.300 0.182 0.000 2.865 599 C HA 0.124 4.199 4.460 -0.641 0.000 0.280 599 C C 0.336 175.372 174.990 0.076 0.000 1.255 599 C CA -0.685 58.404 59.018 0.119 0.000 1.705 599 C CB -0.769 27.015 27.740 0.072 0.000 2.080 599 C HN 0.258 nan 8.230 nan 0.000 0.591 600 D N 1.564 122.001 120.400 0.061 0.000 2.525 600 D HA -0.031 4.224 4.640 -0.641 0.000 0.235 600 D C 0.976 177.313 176.300 0.062 0.000 1.137 600 D CA 0.559 54.583 54.000 0.040 0.000 0.868 600 D CB 0.352 41.173 40.800 0.036 0.000 1.180 600 D HN 0.210 nan 8.370 nan 0.000 0.465 601 N N 0.523 119.248 118.700 0.041 0.000 2.223 601 N HA -0.140 4.215 4.740 -0.641 0.000 0.185 601 N C 1.002 176.540 175.510 0.047 0.000 1.016 601 N CA 1.063 54.140 53.050 0.046 0.000 0.863 601 N CB 0.216 38.723 38.487 0.033 0.000 0.983 601 N HN 0.145 nan 8.380 nan 0.000 0.429 602 S N -0.167 115.559 115.700 0.044 0.000 2.603 602 S HA 0.186 4.271 4.470 -0.641 0.000 0.220 602 S C 0.666 175.300 174.600 0.056 0.000 0.967 602 S CA -0.011 58.214 58.200 0.042 0.000 0.920 602 S CB 0.226 63.450 63.200 0.039 0.000 0.773 602 S HN 0.215 nan 8.310 nan 0.000 0.529 603 R N -0.216 120.335 120.500 0.086 0.000 3.006 603 R HA 0.353 4.308 4.340 -0.641 0.000 0.150 603 R C 0.701 177.068 176.300 0.111 0.000 1.285 603 R CA -0.568 55.615 56.100 0.139 0.000 0.813 603 R CB -1.045 29.396 30.300 0.235 0.000 1.582 603 R HN 0.142 nan 8.270 nan 0.000 0.441 604 Y N 1.666 122.065 120.300 0.166 0.000 2.569 604 Y HA -0.120 4.044 4.550 -0.642 0.000 0.293 604 Y C 0.635 176.598 175.900 0.104 0.000 1.144 604 Y CA 0.869 59.060 58.100 0.151 0.000 1.321 604 Y CB -0.736 37.870 38.460 0.244 0.000 0.982 604 Y HN 0.520 nan 8.280 nan 0.000 0.558 605 N N 1.036 119.862 118.700 0.210 0.000 2.725 605 N HA -0.239 4.117 4.740 -0.641 0.000 0.280 605 N C 0.362 175.958 175.510 0.144 0.000 1.017 605 N CA 0.819 53.955 53.050 0.144 0.000 0.813 605 N CB -1.073 37.470 38.487 0.093 0.000 0.931 605 N HN 0.654 nan 8.380 nan 0.000 0.570 606 I N -2.282 118.384 120.570 0.161 0.000 3.956 606 I HA 0.116 3.902 4.170 -0.641 0.000 0.333 606 I C 1.500 177.707 176.117 0.149 0.000 1.302 606 I CA -0.490 60.887 61.300 0.129 0.000 1.122 606 I CB -0.088 37.956 38.000 0.073 0.000 1.013 606 I HN 0.214 nan 8.210 nan 0.000 0.405 607 L N 1.351 122.680 121.223 0.175 0.000 1.978 607 L HA -0.233 3.722 4.340 -0.641 0.000 0.218 607 L C 2.672 179.737 176.870 0.325 0.000 1.075 607 L CA 2.086 57.067 54.840 0.236 0.000 0.767 607 L CB -0.583 41.590 42.059 0.190 0.000 0.890 607 L HN 0.369 nan 8.230 nan 0.000 0.434 608 E N -0.271 120.112 120.200 0.306 0.000 2.070 608 E HA -0.277 3.689 4.350 -0.641 0.000 0.197 608 E C 2.044 178.694 176.600 0.083 0.000 1.004 608 E CA 1.726 58.251 56.400 0.210 0.000 0.805 608 E CB -0.103 29.671 29.700 0.124 0.000 0.744 608 E HN 0.539 nan 8.360 nan 0.000 0.451 609 E N 0.194 120.438 120.200 0.073 0.000 2.049 609 E HA -0.206 3.759 4.350 -0.641 0.000 0.198 609 E C 2.239 178.854 176.600 0.025 0.000 1.007 609 E CA 1.607 58.020 56.400 0.021 0.000 0.809 609 E CB -0.118 29.599 29.700 0.028 0.000 0.749 609 E HN 0.082 nan 8.360 nan 0.000 0.450 610 V N 1.421 121.412 119.914 0.129 0.000 2.407 610 V HA -0.294 3.442 4.120 -0.641 0.000 0.248 610 V C 2.321 178.538 176.094 0.206 0.000 1.055 610 V CA 1.792 64.245 62.300 0.255 0.000 1.049 610 V CB -0.867 31.185 31.823 0.382 0.000 0.662 610 V HN 0.343 nan 8.190 nan 0.000 0.455 611 A N -0.016 122.924 122.820 0.199 0.000 1.883 611 A HA -0.261 3.674 4.320 -0.641 0.000 0.217 611 A C 2.301 179.852 177.584 -0.055 0.000 1.186 611 A CA 2.150 54.285 52.037 0.163 0.000 0.624 611 A CB -0.485 18.646 19.000 0.218 0.000 0.822 611 A HN 0.543 nan 8.150 nan 0.000 0.444 612 K N -0.122 120.197 120.400 -0.136 0.000 2.001 612 K HA -0.184 3.752 4.320 -0.641 0.000 0.214 612 K C 1.955 178.369 176.600 -0.310 0.000 1.050 612 K CA 1.890 58.047 56.287 -0.216 0.000 0.934 612 K CB -0.258 32.126 32.500 -0.193 0.000 0.718 612 K HN 0.401 nan 8.250 nan 0.000 0.443 613 K N 0.227 120.359 120.400 -0.448 0.000 2.442 613 K HA -0.082 3.853 4.320 -0.641 0.000 0.199 613 K C 1.809 177.858 176.600 -0.918 0.000 1.044 613 K CA 1.037 56.780 56.287 -0.906 0.000 0.941 613 K CB -0.024 31.533 32.500 -1.572 0.000 0.759 613 K HN 0.241 nan 8.250 nan 0.000 0.472 614 M N -0.210 119.141 119.600 -0.416 0.000 2.509 614 M HA -0.015 4.080 4.480 -0.641 0.000 0.250 614 M C -0.201 175.990 176.300 -0.182 0.000 1.132 614 M CA 0.260 55.442 55.300 -0.196 0.000 1.080 614 M CB 0.077 32.736 32.600 0.099 0.000 1.408 614 M HN 0.027 nan 8.290 nan 0.000 0.484 615 D N 1.944 122.219 120.400 -0.208 0.000 2.705 615 D HA -0.134 4.122 4.640 -0.641 0.000 0.240 615 D C -1.448 174.787 176.300 -0.107 0.000 1.137 615 D CA 0.394 54.292 54.000 -0.170 0.000 0.677 615 D CB -0.862 39.834 40.800 -0.173 0.000 1.049 615 D HN 0.227 nan 8.370 nan 0.000 0.427 616 L N -0.709 120.462 121.223 -0.087 0.000 2.334 616 L HA 0.586 4.541 4.340 -0.641 0.000 0.272 616 L C 0.613 177.415 176.870 -0.112 0.000 1.020 616 L CA -1.210 53.609 54.840 -0.035 0.000 0.812 616 L CB 0.872 42.981 42.059 0.082 0.000 1.264 616 L HN -0.088 nan 8.230 nan 0.000 0.439 617 D N 1.541 121.902 120.400 -0.065 0.000 2.356 617 D HA 0.097 4.353 4.640 -0.641 0.000 0.272 617 D C 0.422 176.589 176.300 -0.223 0.000 1.337 617 D CA 0.562 54.497 54.000 -0.107 0.000 0.970 617 D CB 0.474 41.259 40.800 -0.025 0.000 1.092 617 D HN 0.555 nan 8.370 nan 0.000 0.516 618 M N 2.671 121.973 119.600 -0.497 0.000 2.505 618 M HA 0.147 4.242 4.480 -0.641 0.000 0.230 618 M C 1.699 177.771 176.300 -0.380 0.000 1.153 618 M CA -0.106 54.583 55.300 -1.018 0.000 0.997 618 M CB 0.341 32.140 32.600 -1.334 0.000 1.606 618 M HN 0.282 nan 8.290 nan 0.000 0.481 619 R N 1.816 122.216 120.500 -0.168 0.000 2.066 619 R HA -0.039 3.916 4.340 -0.641 0.000 0.232 619 R C 0.297 176.625 176.300 0.045 0.000 1.131 619 R CA 1.008 57.077 56.100 -0.053 0.000 0.955 619 R CB -0.105 30.171 30.300 -0.041 0.000 0.851 619 R HN 0.375 nan 8.270 nan 0.000 0.432 620 K N 0.230 120.689 120.400 0.099 0.000 2.292 620 K HA 0.248 4.184 4.320 -0.641 0.000 0.257 620 K C 0.556 177.306 176.600 0.250 0.000 0.940 620 K CA -0.346 56.026 56.287 0.143 0.000 0.811 620 K CB 1.896 34.452 32.500 0.092 0.000 1.120 620 K HN -0.124 nan 8.250 nan 0.000 0.428 621 T N -1.476 113.205 114.554 0.212 0.000 2.803 621 T HA -0.224 3.741 4.350 -0.641 0.000 0.269 621 T C 1.742 176.494 174.700 0.087 0.000 1.052 621 T CA 1.661 63.857 62.100 0.159 0.000 1.136 621 T CB -0.594 68.314 68.868 0.067 0.000 0.864 621 T HN 0.641 nan 8.240 nan 0.000 0.467 622 S N 1.960 117.711 115.700 0.085 0.000 2.595 622 S HA -0.042 4.043 4.470 -0.641 0.000 0.235 622 S C 2.052 176.698 174.600 0.076 0.000 0.974 622 S CA 0.720 58.955 58.200 0.059 0.000 0.942 622 S CB -0.824 62.405 63.200 0.048 0.000 0.766 622 S HN 0.804 nan 8.310 nan 0.000 0.536 623 S N 1.586 117.367 115.700 0.135 0.000 2.527 623 S HA 0.244 4.329 4.470 -0.641 0.000 0.222 623 S C 0.904 175.586 174.600 0.136 0.000 0.985 623 S CA 0.034 58.323 58.200 0.148 0.000 0.921 623 S CB -0.909 62.415 63.200 0.207 0.000 0.772 623 S HN 0.586 nan 8.310 nan 0.000 0.529 624 L N 1.067 122.336 121.223 0.077 0.000 3.634 624 L HA -0.164 3.791 4.340 -0.641 0.000 0.423 624 L C 1.549 178.418 176.870 -0.001 0.000 1.253 624 L CA 0.617 55.439 54.840 -0.030 0.000 0.885 624 L CB -2.462 39.594 42.059 -0.005 0.000 1.789 624 L HN 0.727 nan 8.230 nan 0.000 0.904 625 W N -0.135 121.186 121.300 0.035 0.000 2.388 625 W HA -0.114 4.161 4.660 -0.641 0.000 0.294 625 W C 1.720 178.273 176.519 0.057 0.000 1.212 625 W CA 1.208 58.580 57.345 0.045 0.000 1.271 625 W CB -0.690 28.790 29.460 0.034 0.000 1.126 625 W HN 0.269 nan 8.180 nan 0.000 0.535 626 K N 1.020 120.943 120.400 -0.796 0.000 2.097 626 K HA -0.167 3.769 4.320 -0.641 0.000 0.206 626 K C 1.504 177.970 176.600 -0.224 0.000 1.049 626 K CA 2.360 58.246 56.287 -0.668 0.000 0.933 626 K CB -0.275 31.675 32.500 -0.917 0.000 0.717 626 K HN 0.059 nan 8.250 nan 0.000 0.442 627 D N 0.443 120.734 120.400 -0.182 0.000 2.117 627 D HA -0.130 4.125 4.640 -0.641 0.000 0.198 627 D C 1.973 178.281 176.300 0.013 0.000 0.982 627 D CA 0.989 54.945 54.000 -0.073 0.000 0.828 627 D CB 0.014 40.775 40.800 -0.065 0.000 0.967 627 D HN 0.176 nan 8.370 nan 0.000 0.464 628 Q N 0.206 120.043 119.800 0.062 0.000 2.050 628 Q HA -0.095 3.860 4.340 -0.641 0.000 0.202 628 Q C 2.298 178.401 176.000 0.172 0.000 0.980 628 Q CA 1.358 57.237 55.803 0.126 0.000 0.840 628 Q CB -0.199 28.639 28.738 0.166 0.000 0.898 628 Q HN 0.293 nan 8.270 nan 0.000 0.424 629 A N 0.712 123.657 122.820 0.210 0.000 1.972 629 A HA -0.180 3.756 4.320 -0.641 0.000 0.219 629 A C 2.011 179.719 177.584 0.207 0.000 1.169 629 A CA 1.054 53.254 52.037 0.272 0.000 0.635 629 A CB -0.537 18.660 19.000 0.329 0.000 0.810 629 A HN 0.335 nan 8.150 nan 0.000 0.446 630 L N -0.020 121.271 121.223 0.114 0.000 1.994 630 L HA -0.115 3.841 4.340 -0.641 0.000 0.208 630 L C 2.445 179.353 176.870 0.063 0.000 1.071 630 L CA 2.013 56.894 54.840 0.069 0.000 0.745 630 L CB -0.639 41.418 42.059 -0.004 0.000 0.892 630 L HN 0.171 nan 8.230 nan 0.000 0.431 631 V N 0.040 119.989 119.914 0.058 0.000 2.252 631 V HA -0.306 3.430 4.120 -0.641 0.000 0.249 631 V C 2.674 178.794 176.094 0.043 0.000 1.056 631 V CA 2.027 64.355 62.300 0.047 0.000 1.022 631 V CB -0.870 30.988 31.823 0.058 0.000 0.641 631 V HN 0.474 nan 8.190 nan 0.000 0.445 632 E N -0.031 120.226 120.200 0.094 0.000 2.085 632 E HA -0.192 3.774 4.350 -0.641 0.000 0.194 632 E C 2.155 178.763 176.600 0.014 0.000 0.994 632 E CA 1.495 57.951 56.400 0.093 0.000 0.801 632 E CB -0.421 29.399 29.700 0.199 0.000 0.743 632 E HN 0.605 nan 8.360 nan 0.000 0.453 633 I N 1.171 121.820 120.570 0.133 0.000 2.264 633 I HA -0.289 3.497 4.170 -0.641 0.000 0.248 633 I C 1.578 177.723 176.117 0.047 0.000 1.111 633 I CA 1.169 62.579 61.300 0.183 0.000 1.382 633 I CB -0.303 37.873 38.000 0.294 0.000 1.060 633 I HN 0.060 nan 8.210 nan 0.000 0.418 634 N N 0.530 119.228 118.700 -0.004 0.000 2.416 634 N HA 0.036 4.391 4.740 -0.641 0.000 0.177 634 N C 1.821 177.271 175.510 -0.099 0.000 1.036 634 N CA 0.655 53.670 53.050 -0.057 0.000 0.901 634 N CB 0.051 38.505 38.487 -0.056 0.000 0.976 634 N HN 0.272 nan 8.380 nan 0.000 0.444 635 I N 0.291 120.770 120.570 -0.153 0.000 2.353 635 I HA -0.183 3.603 4.170 -0.641 0.000 0.248 635 I C 2.154 178.068 176.117 -0.339 0.000 1.119 635 I CA 0.560 61.716 61.300 -0.239 0.000 1.417 635 I CB -0.130 37.671 38.000 -0.331 0.000 1.078 635 I HN 0.163 nan 8.210 nan 0.000 0.421 636 A N 0.372 122.914 122.820 -0.463 0.000 1.873 636 A HA -0.144 3.791 4.320 -0.641 0.000 0.215 636 A C 2.398 179.918 177.584 -0.106 0.000 1.186 636 A CA 1.535 53.291 52.037 -0.468 0.000 0.616 636 A CB -0.955 17.536 19.000 -0.847 0.000 0.823 636 A HN 0.199 nan 8.150 nan 0.000 0.442 637 V N 0.279 120.164 119.914 -0.049 0.000 2.252 637 V HA -0.313 3.422 4.120 -0.641 0.000 0.249 637 V C 2.620 178.713 176.094 -0.002 0.000 1.056 637 V CA 2.237 64.541 62.300 0.007 0.000 1.022 637 V CB -0.860 30.872 31.823 -0.153 0.000 0.641 637 V HN 0.576 nan 8.190 nan 0.000 0.445 638 L N -1.529 119.653 121.223 -0.069 0.000 2.046 638 L HA -0.228 3.728 4.340 -0.641 0.000 0.208 638 L C 2.488 179.380 176.870 0.037 0.000 1.077 638 L CA 2.101 56.917 54.840 -0.039 0.000 0.747 638 L CB -0.747 41.285 42.059 -0.045 0.000 0.896 638 L HN 0.420 nan 8.230 nan 0.000 0.432 639 Y N 0.674 120.914 120.300 -0.101 0.000 2.097 639 Y HA -0.302 3.864 4.550 -0.640 0.000 0.282 639 Y C 2.795 178.678 175.900 -0.028 0.000 1.152 639 Y CA 1.758 59.794 58.100 -0.107 0.000 1.136 639 Y CB -0.379 37.944 38.460 -0.229 0.000 0.975 639 Y HN 0.080 nan 8.280 nan 0.000 0.498 640 S N 0.353 116.026 115.700 -0.045 0.000 2.354 640 S HA -0.212 3.873 4.470 -0.641 0.000 0.219 640 S C 1.805 176.374 174.600 -0.053 0.000 1.035 640 S CA 1.656 59.816 58.200 -0.066 0.000 1.037 640 S CB -0.987 62.287 63.200 0.124 0.000 0.956 640 S HN 0.447 nan 8.310 nan 0.000 0.428 641 F N 2.061 121.946 119.950 -0.108 0.000 2.087 641 F HA -0.218 3.924 4.527 -0.642 0.000 0.299 641 F C 2.718 178.449 175.800 -0.116 0.000 1.100 641 F CA 1.530 59.484 58.000 -0.077 0.000 1.226 641 F CB -0.841 38.136 39.000 -0.038 0.000 0.983 641 F HN 0.282 nan 8.300 nan 0.000 0.479 642 Q N -0.877 118.945 119.800 0.038 0.000 2.124 642 Q HA -0.153 3.802 4.340 -0.641 0.000 0.202 642 Q C 2.358 178.265 176.000 -0.155 0.000 0.977 642 Q CA 1.683 57.450 55.803 -0.061 0.000 0.850 642 Q CB -0.385 28.310 28.738 -0.072 0.000 0.901 642 Q HN 0.308 nan 8.270 nan 0.000 0.429 643 S N 1.224 116.755 115.700 -0.283 0.000 2.368 643 S HA -0.113 3.972 4.470 -0.641 0.000 0.224 643 S C 1.043 175.531 174.600 -0.187 0.000 1.029 643 S CA 1.249 59.263 58.200 -0.309 0.000 0.988 643 S CB -0.125 62.775 63.200 -0.500 0.000 0.838 643 S HN 0.336 nan 8.310 nan 0.000 0.462 644 D N 0.818 121.114 120.400 -0.174 0.000 2.336 644 D HA 0.121 4.376 4.640 -0.641 0.000 0.229 644 D C 0.232 176.462 176.300 -0.117 0.000 1.061 644 D CA 0.198 54.112 54.000 -0.143 0.000 0.875 644 D CB -0.168 40.524 40.800 -0.179 0.000 0.904 644 D HN 0.335 nan 8.370 nan 0.000 0.525 645 K N -0.999 119.341 120.400 -0.101 0.000 3.160 645 K HA -0.147 3.789 4.320 -0.641 0.000 0.280 645 K C -0.608 175.954 176.600 -0.063 0.000 1.154 645 K CA 0.132 56.374 56.287 -0.076 0.000 0.822 645 K CB -1.746 30.712 32.500 -0.069 0.000 1.239 645 K HN 0.062 nan 8.250 nan 0.000 0.489 646 V N 1.628 121.508 119.914 -0.057 0.000 2.407 646 V HA 0.105 3.840 4.120 -0.641 0.000 0.278 646 V C 0.984 177.138 176.094 0.100 0.000 1.037 646 V CA -0.499 61.795 62.300 -0.010 0.000 0.900 646 V CB 1.637 33.381 31.823 -0.132 0.000 0.983 646 V HN 0.174 nan 8.190 nan 0.000 0.459 647 T N 6.519 121.100 114.554 0.045 0.000 2.933 647 T HA 0.377 4.342 4.350 -0.641 0.000 0.306 647 T C -0.204 174.551 174.700 0.093 0.000 1.045 647 T CA 0.822 62.884 62.100 -0.064 0.000 1.143 647 T CB 0.065 68.769 68.868 -0.274 0.000 1.003 647 T HN 0.611 nan 8.240 nan 0.000 0.540 648 I N 2.068 122.625 120.570 -0.021 0.000 2.763 648 I HA 0.501 4.286 4.170 -0.641 0.000 0.292 648 I C -1.669 174.457 176.117 0.016 0.000 1.610 648 I CA -0.840 60.499 61.300 0.066 0.000 1.002 648 I CB 1.648 39.655 38.000 0.012 0.000 1.416 648 I HN 0.470 nan 8.210 nan 0.000 0.479 649 V N 5.541 125.521 119.914 0.110 0.000 2.735 649 V HA 0.516 4.251 4.120 -0.641 0.000 0.310 649 V C -1.089 175.044 176.094 0.066 0.000 1.061 649 V CA -0.227 62.134 62.300 0.101 0.000 0.913 649 V CB 2.304 34.262 31.823 0.225 0.000 1.005 649 V HN 0.865 nan 8.190 nan 0.000 0.428 650 D N 3.676 124.093 120.400 0.028 0.000 2.329 650 D HA 0.212 4.468 4.640 -0.641 0.000 0.246 650 D C 1.262 177.544 176.300 -0.029 0.000 1.111 650 D CA 0.005 54.003 54.000 -0.003 0.000 0.941 650 D CB 0.545 41.311 40.800 -0.057 0.000 1.169 650 D HN 0.734 nan 8.370 nan 0.000 0.441 651 H N 0.360 119.349 119.070 -0.135 0.000 2.456 651 H HA -0.168 4.004 4.556 -0.641 0.000 0.296 651 H C 0.959 176.193 175.328 -0.156 0.000 1.079 651 H CA 1.373 57.316 56.048 -0.175 0.000 1.322 651 H CB -0.599 29.000 29.762 -0.271 0.000 1.388 651 H HN 0.528 nan 8.280 nan 0.000 0.538 652 H N 0.837 119.682 119.070 -0.376 0.000 2.276 652 H HA -0.083 4.088 4.556 -0.641 0.000 0.301 652 H C 2.551 177.849 175.328 -0.050 0.000 1.073 652 H CA 1.514 57.447 56.048 -0.192 0.000 1.311 652 H CB -0.351 29.265 29.762 -0.244 0.000 1.379 652 H HN 0.404 nan 8.280 nan 0.000 0.494 653 S N 0.525 116.271 115.700 0.076 0.000 2.370 653 S HA -0.149 3.936 4.470 -0.641 0.000 0.226 653 S C 2.415 177.081 174.600 0.109 0.000 1.033 653 S CA 1.292 59.541 58.200 0.082 0.000 1.011 653 S CB -0.329 62.908 63.200 0.062 0.000 0.852 653 S HN 0.478 nan 8.310 nan 0.000 0.457 654 A N 0.813 123.699 122.820 0.109 0.000 1.902 654 A HA -0.076 3.860 4.320 -0.641 0.000 0.217 654 A C 2.484 180.168 177.584 0.165 0.000 1.181 654 A CA 2.385 54.508 52.037 0.145 0.000 0.623 654 A CB -1.606 17.471 19.000 0.127 0.000 0.818 654 A HN 0.795 nan 8.150 nan 0.000 0.443 655 T N -2.124 112.513 114.554 0.138 0.000 2.857 655 T HA -0.116 3.849 4.350 -0.641 0.000 0.266 655 T C 1.744 176.575 174.700 0.218 0.000 1.048 655 T CA 1.368 63.573 62.100 0.175 0.000 1.139 655 T CB -0.310 68.631 68.868 0.121 0.000 0.874 655 T HN 0.622 nan 8.240 nan 0.000 0.455 656 E N 1.162 121.463 120.200 0.168 0.000 2.077 656 E HA -0.138 3.828 4.350 -0.641 0.000 0.193 656 E C 2.288 178.977 176.600 0.149 0.000 0.989 656 E CA 1.265 57.752 56.400 0.146 0.000 0.800 656 E CB -0.216 29.550 29.700 0.110 0.000 0.746 656 E HN 0.525 nan 8.360 nan 0.000 0.452 657 S N 0.197 115.995 115.700 0.164 0.000 2.368 657 S HA -0.141 3.944 4.470 -0.641 0.000 0.225 657 S C 1.492 176.209 174.600 0.194 0.000 1.030 657 S CA 1.068 59.365 58.200 0.161 0.000 0.999 657 S CB -0.451 62.851 63.200 0.170 0.000 0.844 657 S HN 0.381 nan 8.310 nan 0.000 0.459 658 F N 2.531 122.550 119.950 0.115 0.000 2.126 658 F HA -0.127 4.016 4.527 -0.641 0.000 0.299 658 F C 1.851 177.749 175.800 0.163 0.000 1.096 658 F CA 1.020 59.106 58.000 0.143 0.000 1.255 658 F CB -0.303 38.761 39.000 0.107 0.000 0.997 658 F HN 0.092 nan 8.300 nan 0.000 0.479 659 I N 0.651 121.292 120.570 0.118 0.000 2.163 659 I HA -0.320 3.466 4.170 -0.641 0.000 0.243 659 I C 2.446 178.536 176.117 -0.046 0.000 1.085 659 I CA 1.580 62.897 61.300 0.027 0.000 1.347 659 I CB -1.413 36.653 38.000 0.111 0.000 1.044 659 I HN 0.220 nan 8.210 nan 0.000 0.408 660 K N 0.056 120.463 120.400 0.011 0.000 2.026 660 K HA -0.274 3.661 4.320 -0.641 0.000 0.208 660 K C 2.363 178.953 176.600 -0.018 0.000 1.048 660 K CA 1.777 58.070 56.287 0.010 0.000 0.929 660 K CB -0.265 32.264 32.500 0.048 0.000 0.713 660 K HN 0.303 nan 8.250 nan 0.000 0.439 661 H N 0.331 119.326 119.070 -0.125 0.000 2.352 661 H HA -0.101 4.070 4.556 -0.640 0.000 0.299 661 H C 2.048 177.242 175.328 -0.223 0.000 1.097 661 H CA 2.305 58.258 56.048 -0.158 0.000 1.311 661 H CB -0.086 29.564 29.762 -0.186 0.000 1.377 661 H HN 0.157 nan 8.280 nan 0.000 0.504 662 M N 0.112 119.441 119.600 -0.452 0.000 2.080 662 M HA -0.190 3.905 4.480 -0.641 0.000 0.260 662 M C 2.077 178.328 176.300 -0.081 0.000 1.068 662 M CA 2.213 57.303 55.300 -0.351 0.000 1.109 662 M CB -0.071 32.345 32.600 -0.307 0.000 1.342 662 M HN 0.492 nan 8.290 nan 0.000 0.405 663 E N -0.201 119.947 120.200 -0.087 0.000 2.110 663 E HA -0.194 3.771 4.350 -0.641 0.000 0.193 663 E C 1.652 178.241 176.600 -0.018 0.000 0.988 663 E CA 1.111 57.494 56.400 -0.028 0.000 0.804 663 E CB -0.301 29.374 29.700 -0.041 0.000 0.745 663 E HN 0.556 nan 8.360 nan 0.000 0.458 664 N N 1.076 119.729 118.700 -0.078 0.000 2.058 664 N HA -0.149 4.207 4.740 -0.641 0.000 0.191 664 N C 1.715 177.161 175.510 -0.108 0.000 1.037 664 N CA 0.928 53.935 53.050 -0.071 0.000 0.848 664 N CB -0.244 38.210 38.487 -0.056 0.000 1.021 664 N HN 0.156 nan 8.380 nan 0.000 0.422 665 E N 0.401 120.450 120.200 -0.253 0.000 2.085 665 E HA -0.161 3.804 4.350 -0.641 0.000 0.194 665 E C 1.991 178.473 176.600 -0.196 0.000 0.994 665 E CA 0.885 57.105 56.400 -0.300 0.000 0.801 665 E CB -0.511 28.878 29.700 -0.518 0.000 0.743 665 E HN 0.494 nan 8.360 nan 0.000 0.453 666 Y N 1.184 121.396 120.300 -0.148 0.000 2.224 666 Y HA -0.204 3.961 4.550 -0.641 0.000 0.289 666 Y C 2.565 178.436 175.900 -0.049 0.000 1.146 666 Y CA 2.068 60.124 58.100 -0.073 0.000 1.182 666 Y CB -0.074 38.351 38.460 -0.057 0.000 0.983 666 Y HN 0.106 nan 8.280 nan 0.000 0.524 667 R N -2.023 118.526 120.500 0.082 0.000 2.275 667 R HA 0.066 4.021 4.340 -0.641 0.000 0.199 667 R C 1.302 177.605 176.300 0.006 0.000 0.989 667 R CA 1.388 57.513 56.100 0.042 0.000 1.016 667 R CB -0.871 29.446 30.300 0.029 0.000 0.918 667 R HN 0.212 nan 8.270 nan 0.000 0.473 668 C N -0.930 118.358 119.300 -0.020 0.000 3.097 668 C HA 0.405 4.480 4.460 -0.641 0.000 0.335 668 C C 2.071 177.036 174.990 -0.043 0.000 1.283 668 C CA -0.365 58.639 59.018 -0.022 0.000 1.778 668 C CB -0.118 27.617 27.740 -0.009 0.000 2.365 668 C HN 0.564 nan 8.230 nan 0.000 0.627 669 R N 0.012 120.463 120.500 -0.081 0.000 2.513 669 R HA 0.277 4.233 4.340 -0.641 0.000 0.245 669 R C 1.310 177.539 176.300 -0.119 0.000 0.908 669 R CA 0.983 57.020 56.100 -0.106 0.000 1.023 669 R CB 0.531 30.735 30.300 -0.162 0.000 1.338 669 R HN 0.384 nan 8.270 nan 0.000 0.575 670 G N 0.037 108.762 108.800 -0.125 0.000 2.132 670 G HA2 -0.116 3.460 3.960 -0.641 0.000 0.228 670 G HA3 -0.116 3.460 3.960 -0.641 0.000 0.228 670 G C 0.104 174.837 174.900 -0.279 0.000 1.000 670 G CA 0.070 45.108 45.100 -0.103 0.000 0.693 670 G HN 0.810 nan 8.290 nan 0.000 0.515 671 G N -2.396 106.035 108.800 -0.615 0.000 2.336 671 G HA2 0.533 4.108 3.960 -0.641 0.000 0.300 671 G HA3 0.533 4.108 3.960 -0.641 0.000 0.300 671 G C -0.843 173.601 174.900 -0.760 0.000 1.375 671 G CA 0.377 44.811 45.100 -1.110 0.000 0.885 671 G HN 1.888 nan 8.290 nan 0.000 0.599 672 C N 2.282 121.244 119.300 -0.563 0.000 2.982 672 C HA 0.641 4.716 4.460 -0.641 0.000 0.372 672 C C -2.512 172.388 174.990 -0.149 0.000 1.061 672 C CA -1.095 57.772 59.018 -0.253 0.000 1.309 672 C CB 0.864 28.489 27.740 -0.192 0.000 1.766 672 C HN 0.714 nan 8.230 nan 0.000 0.504 673 P HA 0.386 nan 4.420 nan 0.000 0.267 673 P C -0.609 176.582 177.300 -0.181 0.000 1.205 673 P CA 0.642 63.351 63.100 -0.652 0.000 0.765 673 P CB 1.071 32.199 31.700 -0.952 0.000 0.828 674 A N 2.606 125.389 122.820 -0.062 0.000 2.488 674 A HA 0.399 4.334 4.320 -0.641 0.000 0.298 674 A C -1.007 176.629 177.584 0.087 0.000 1.044 674 A CA -0.561 51.538 52.037 0.102 0.000 0.693 674 A CB 1.276 20.475 19.000 0.331 0.000 1.272 674 A HN 0.450 nan 8.150 nan 0.000 0.402 675 D N 2.090 122.528 120.400 0.065 0.000 2.467 675 D HA 0.129 4.384 4.640 -0.641 0.000 0.220 675 D C 0.818 177.243 176.300 0.209 0.000 1.103 675 D CA -0.497 53.573 54.000 0.118 0.000 0.886 675 D CB 0.258 41.081 40.800 0.038 0.000 1.025 675 D HN 0.601 nan 8.370 nan 0.000 0.514 676 W N 3.816 125.148 121.300 0.053 0.000 2.304 676 W HA -0.293 3.983 4.660 -0.641 0.000 0.315 676 W C 1.744 178.295 176.519 0.054 0.000 1.233 676 W CA 1.325 58.691 57.345 0.035 0.000 1.261 676 W CB -0.013 29.448 29.460 0.002 0.000 1.150 676 W HN 0.296 nan 8.180 nan 0.000 0.494 677 V N -0.593 119.625 119.914 0.507 0.000 2.380 677 V HA -0.327 3.408 4.120 -0.641 0.000 0.251 677 V C 1.559 177.780 176.094 0.210 0.000 1.063 677 V CA 2.158 64.696 62.300 0.397 0.000 1.055 677 V CB -0.957 31.098 31.823 0.387 0.000 0.657 677 V HN 0.323 nan 8.190 nan 0.000 0.455 678 W N -1.382 119.913 121.300 -0.008 0.000 2.704 678 W HA 0.228 4.503 4.660 -0.642 0.000 0.266 678 W C 2.161 178.583 176.519 -0.161 0.000 1.266 678 W CA -0.040 57.267 57.345 -0.063 0.000 1.377 678 W CB -0.060 29.383 29.460 -0.028 0.000 1.082 678 W HN 0.088 nan 8.180 nan 0.000 0.608 679 I N -0.100 120.453 120.570 -0.029 0.000 2.353 679 I HA -0.090 3.695 4.170 -0.641 0.000 0.248 679 I C 0.703 176.629 176.117 -0.318 0.000 1.119 679 I CA 0.809 61.962 61.300 -0.246 0.000 1.417 679 I CB -1.632 36.142 38.000 -0.377 0.000 1.078 679 I HN -0.415 nan 8.210 nan 0.000 0.421 680 V N 3.931 123.568 119.914 -0.461 0.000 2.479 680 V HA 0.075 3.810 4.120 -0.641 0.000 0.281 680 V C -1.872 174.049 176.094 -0.288 0.000 1.031 680 V CA -1.059 60.956 62.300 -0.475 0.000 1.038 680 V CB -0.045 31.268 31.823 -0.850 0.000 0.981 680 V HN 0.133 nan 8.190 nan 0.000 0.478 681 P HA 0.120 nan 4.420 nan 0.000 0.268 681 P C -2.078 175.090 177.300 -0.220 0.000 1.208 681 P CA -0.936 62.038 63.100 -0.210 0.000 0.777 681 P CB -0.015 31.563 31.700 -0.203 0.000 0.875 682 P HA 0.012 nan 4.420 nan 0.000 0.239 682 P C 0.091 177.274 177.300 -0.196 0.000 1.184 682 P CA 1.165 64.143 63.100 -0.203 0.000 0.760 682 P CB -0.109 31.466 31.700 -0.208 0.000 0.884 683 M N -5.681 113.767 119.600 -0.252 0.000 2.520 683 M HA 0.527 4.623 4.480 -0.641 0.000 0.283 683 M C -0.380 175.789 176.300 -0.219 0.000 1.237 683 M CA -0.680 54.481 55.300 -0.232 0.000 0.885 683 M CB 1.948 34.381 32.600 -0.277 0.000 1.727 683 M HN -0.373 nan 8.290 nan 0.000 0.468 684 S N 0.672 116.300 115.700 -0.120 0.000 3.533 684 S HA -0.193 3.893 4.470 -0.641 0.000 0.347 684 S C 1.148 175.711 174.600 -0.062 0.000 1.101 684 S CA 0.991 59.164 58.200 -0.047 0.000 1.009 684 S CB -1.985 61.260 63.200 0.075 0.000 0.916 684 S HN 1.237 nan 8.310 nan 0.000 0.496 685 G N 2.263 110.997 108.800 -0.109 0.000 2.681 685 G HA2 -0.377 3.198 3.960 -0.641 0.000 0.220 685 G HA3 -0.377 3.198 3.960 -0.641 0.000 0.220 685 G C 1.455 176.227 174.900 -0.213 0.000 1.210 685 G CA 1.751 46.795 45.100 -0.093 0.000 0.783 685 G HN 1.338 nan 8.290 nan 0.000 0.609 686 S N 0.704 116.014 115.700 -0.651 0.000 2.555 686 S HA 0.054 4.140 4.470 -0.641 0.000 0.230 686 S C 2.109 176.654 174.600 -0.093 0.000 0.978 686 S CA 0.976 58.651 58.200 -0.874 0.000 0.934 686 S CB -0.404 62.084 63.200 -1.186 0.000 0.766 686 S HN 0.783 nan 8.310 nan 0.000 0.533 687 I N 0.472 121.046 120.570 0.008 0.000 3.793 687 I HA 0.233 4.019 4.170 -0.641 0.000 0.315 687 I C 0.456 176.707 176.117 0.224 0.000 1.275 687 I CA -0.244 61.140 61.300 0.140 0.000 1.214 687 I CB -0.593 37.489 38.000 0.136 0.000 1.018 687 I HN 0.221 nan 8.210 nan 0.000 0.439 688 T N -1.418 113.262 114.554 0.209 0.000 2.902 688 T HA 0.445 4.410 4.350 -0.641 0.000 0.283 688 T C -1.493 173.376 174.700 0.283 0.000 1.009 688 T CA -1.882 60.355 62.100 0.229 0.000 1.051 688 T CB 1.794 70.749 68.868 0.145 0.000 0.999 688 T HN -0.091 nan 8.240 nan 0.000 0.474 689 P HA -0.095 nan 4.420 nan 0.000 0.218 689 P C 1.844 179.340 177.300 0.326 0.000 1.149 689 P CA 1.147 64.442 63.100 0.325 0.000 0.817 689 P CB -0.344 31.492 31.700 0.227 0.000 0.785 690 V N -3.379 116.672 119.914 0.227 0.000 2.568 690 V HA -0.225 3.511 4.120 -0.641 0.000 0.253 690 V C 2.399 178.557 176.094 0.106 0.000 1.072 690 V CA 1.425 63.822 62.300 0.161 0.000 1.084 690 V CB -2.339 29.504 31.823 0.034 0.000 0.676 690 V HN -0.107 nan 8.190 nan 0.000 0.469 691 F N 1.739 121.656 119.950 -0.056 0.000 2.161 691 F HA -0.164 3.978 4.527 -0.641 0.000 0.300 691 F C 2.447 178.358 175.800 0.185 0.000 1.089 691 F CA 2.242 60.214 58.000 -0.047 0.000 1.282 691 F CB -0.265 38.592 39.000 -0.239 0.000 1.010 691 F HN 0.277 nan 8.300 nan 0.000 0.485 692 H N -0.931 118.451 119.070 0.521 0.000 2.533 692 H HA 0.104 4.276 4.556 -0.641 0.000 0.271 692 H C 0.243 175.808 175.328 0.395 0.000 1.000 692 H CA 0.186 56.501 56.048 0.446 0.000 1.149 692 H CB -0.188 29.823 29.762 0.416 0.000 1.375 692 H HN 0.257 nan 8.280 nan 0.000 0.582 693 Q N 2.110 122.177 119.800 0.446 0.000 2.340 693 Q HA 0.140 4.095 4.340 -0.641 0.000 0.259 693 Q C -0.554 175.678 176.000 0.386 0.000 0.964 693 Q CA -0.398 55.623 55.803 0.364 0.000 0.900 693 Q CB 0.649 29.571 28.738 0.308 0.000 1.228 693 Q HN 0.249 nan 8.270 nan 0.000 0.449 694 E N 3.717 124.090 120.200 0.289 0.000 2.392 694 E HA 0.213 4.178 4.350 -0.641 0.000 0.264 694 E C -0.474 176.259 176.600 0.223 0.000 1.024 694 E CA 0.353 56.879 56.400 0.211 0.000 0.903 694 E CB 0.787 30.598 29.700 0.185 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.421 122.155 119.600 0.224 0.000 2.518 695 M HA 0.391 4.486 4.480 -0.641 0.000 0.300 695 M C -1.028 175.385 176.300 0.188 0.000 1.175 695 M CA -0.666 54.785 55.300 0.252 0.000 0.890 695 M CB 1.836 34.639 32.600 0.338 0.000 1.710 695 M HN 0.231 nan 8.290 nan 0.000 0.453 696 L N 1.968 123.316 121.223 0.207 0.000 2.305 696 L HA 0.493 4.449 4.340 -0.641 0.000 0.284 696 L C -0.494 176.447 176.870 0.117 0.000 1.013 696 L CA -0.377 54.584 54.840 0.201 0.000 0.819 696 L CB 1.411 43.651 42.059 0.301 0.000 1.227 696 L HN 0.720 nan 8.230 nan 0.000 0.417 697 N N 3.200 121.963 118.700 0.105 0.000 2.400 697 N HA 0.560 4.915 4.740 -0.641 0.000 0.288 697 N C -1.714 173.853 175.510 0.096 0.000 1.024 697 N CA -0.407 52.634 53.050 -0.015 0.000 0.894 697 N CB 1.318 39.822 38.487 0.029 0.000 1.173 697 N HN 0.469 nan 8.380 nan 0.000 0.487 698 Y N -0.275 120.046 120.300 0.035 0.000 2.641 698 Y HA 0.427 4.593 4.550 -0.641 0.000 0.333 698 Y C -1.360 174.546 175.900 0.010 0.000 1.174 698 Y CA -1.334 56.782 58.100 0.026 0.000 1.057 698 Y CB 0.683 39.171 38.460 0.046 0.000 1.322 698 Y HN 0.231 nan 8.280 nan 0.000 0.457 699 R N 2.410 123.024 120.500 0.190 0.000 2.265 699 R HA 0.705 4.660 4.340 -0.641 0.000 0.319 699 R C -1.252 175.121 176.300 0.122 0.000 1.006 699 R CA -0.618 55.537 56.100 0.092 0.000 0.880 699 R CB 1.153 31.482 30.300 0.049 0.000 1.077 699 R HN 0.667 nan 8.270 nan 0.000 0.454 700 L N 1.656 122.925 121.223 0.076 0.000 2.341 700 L HA 0.564 4.520 4.340 -0.641 0.000 0.267 700 L C 0.304 177.186 176.870 0.020 0.000 1.009 700 L CA -0.940 53.941 54.840 0.068 0.000 0.819 700 L CB 2.348 44.454 42.059 0.078 0.000 1.323 700 L HN 0.671 nan 8.230 nan 0.000 0.425 701 T N -1.285 113.285 114.554 0.028 0.000 2.912 701 T HA 0.615 4.580 4.350 -0.641 0.000 0.288 701 T C -2.684 172.049 174.700 0.055 0.000 1.030 701 T CA -2.242 59.863 62.100 0.010 0.000 1.020 701 T CB 1.731 70.606 68.868 0.013 0.000 1.056 701 T HN 0.186 nan 8.240 nan 0.000 0.480 702 P HA 0.323 nan 4.420 nan 0.000 0.269 702 P C -0.523 176.688 177.300 -0.147 0.000 1.217 702 P CA -0.144 62.904 63.100 -0.088 0.000 0.783 702 P CB 0.500 32.124 31.700 -0.127 0.000 0.898 703 S N 0.247 115.811 115.700 -0.228 0.000 2.625 703 S HA 0.645 4.731 4.470 -0.641 0.000 0.271 703 S C -1.444 172.938 174.600 -0.364 0.000 1.161 703 S CA -0.820 57.235 58.200 -0.241 0.000 0.820 703 S CB 0.723 63.857 63.200 -0.110 0.000 1.137 703 S HN 0.122 nan 8.310 nan 0.000 0.470 704 F N 1.346 121.217 119.950 -0.131 0.000 2.415 704 F HA 0.615 4.757 4.527 -0.642 0.000 0.348 704 F C 0.806 176.492 175.800 -0.190 0.000 1.119 704 F CA -0.294 57.620 58.000 -0.144 0.000 1.069 704 F CB 1.479 40.360 39.000 -0.199 0.000 1.124 704 F HN 0.513 nan 8.300 nan 0.000 0.472 705 E N 2.234 122.446 120.200 0.020 0.000 2.320 705 E HA 0.317 4.283 4.350 -0.641 0.000 0.264 705 E C -1.204 175.345 176.600 -0.085 0.000 0.923 705 E CA -0.874 55.479 56.400 -0.078 0.000 0.796 705 E CB 1.965 31.657 29.700 -0.013 0.000 1.262 705 E HN 0.470 nan 8.360 nan 0.000 0.428 706 Y N 0.666 120.975 120.300 0.014 0.000 2.326 706 Y HA 0.217 4.381 4.550 -0.642 0.000 0.324 706 Y C 0.921 176.806 175.900 -0.026 0.000 1.291 706 Y CA -0.178 57.917 58.100 -0.009 0.000 1.348 706 Y CB 1.121 39.565 38.460 -0.026 0.000 1.294 706 Y HN 0.277 nan 8.280 nan 0.000 0.525 707 Q N 0.473 120.353 119.800 0.133 0.000 2.435 707 Q HA 0.520 4.476 4.340 -0.641 0.000 0.282 707 Q C -3.158 172.793 176.000 -0.081 0.000 1.020 707 Q CA -2.387 53.422 55.803 0.010 0.000 0.820 707 Q CB 1.707 30.437 28.738 -0.014 0.000 1.436 707 Q HN 0.299 nan 8.270 nan 0.000 0.395 708 P HA 0.063 nan 4.420 nan 0.000 0.266 708 P C -0.898 176.173 177.300 -0.382 0.000 1.195 708 P CA 0.099 63.070 63.100 -0.215 0.000 0.768 708 P CB 0.376 31.969 31.700 -0.179 0.000 0.838 709 D N 3.884 123.944 120.400 -0.568 0.000 2.443 709 D HA -0.030 4.225 4.640 -0.641 0.000 0.239 709 D C -1.005 174.644 176.300 -1.085 0.000 1.136 709 D CA -1.005 52.360 54.000 -1.058 0.000 0.879 709 D CB 0.411 40.153 40.800 -1.763 0.000 1.195 709 D HN 0.274 nan 8.370 nan 0.000 0.443 710 P HA -0.152 nan 4.420 nan 0.000 0.216 710 P C 1.344 178.087 177.300 -0.928 0.000 1.150 710 P CA 1.269 63.738 63.100 -1.052 0.000 0.837 710 P CB -0.187 30.605 31.700 -1.514 0.000 0.786 711 W N 0.684 121.440 121.300 -0.906 0.000 2.721 711 W HA 0.078 4.349 4.660 -0.648 0.000 0.245 711 W C 1.035 177.528 176.519 -0.043 0.000 1.276 711 W CA 0.300 57.433 57.345 -0.353 0.000 1.342 711 W CB -2.030 27.391 29.460 -0.065 0.000 1.135 711 W HN -0.124 nan 8.180 nan 0.000 0.654 712 N N -0.123 118.484 118.700 -0.155 0.000 2.236 712 N HA 0.048 4.403 4.740 -0.641 0.000 0.196 712 N C 0.625 176.116 175.510 -0.032 0.000 1.114 712 N CA 1.206 54.252 53.050 -0.006 0.000 0.859 712 N CB 0.408 38.836 38.487 -0.098 0.000 0.982 712 N HN 0.222 nan 8.380 nan 0.000 0.493 713 T N -1.767 112.736 114.554 -0.086 0.000 2.993 713 T HA 0.020 3.985 4.350 -0.641 0.000 0.260 713 T C 0.193 174.882 174.700 -0.018 0.000 0.939 713 T CA -0.284 61.781 62.100 -0.059 0.000 0.886 713 T CB 0.524 69.327 68.868 -0.109 0.000 1.209 713 T HN 0.165 nan 8.240 nan 0.000 0.518 714 H N 3.228 122.214 119.070 -0.140 0.000 2.848 714 H HA 0.334 4.508 4.556 -0.637 0.000 0.341 714 H C -0.027 175.204 175.328 -0.162 0.000 1.060 714 H CA -0.312 55.625 56.048 -0.185 0.000 1.444 714 H CB 0.546 30.146 29.762 -0.270 0.000 1.446 714 H HN 0.064 nan 8.280 nan 0.000 0.583 715 V N 3.919 123.412 119.914 -0.702 0.000 2.259 715 V HA 0.250 3.986 4.120 -0.641 0.000 0.267 715 V C -0.109 175.573 176.094 -0.687 0.000 1.051 715 V CA -1.152 60.876 62.300 -0.454 0.000 0.830 715 V CB -1.076 30.622 31.823 -0.207 0.000 1.080 715 V HN 0.632 nan 8.190 nan 0.000 0.467 716 W N 0.000 121.002 121.300 -0.497 0.000 2.388 716 W HA 0.000 4.269 4.660 -0.651 0.000 0.303 716 W CA 0.000 57.208 57.345 -0.229 0.000 1.226 716 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535