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 2g6n_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY 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 0.000 176.526 176.300 0.376 0.000 0.893 299 R CA 0.000 56.267 56.100 0.279 0.000 0.921 299 R CB 0.000 30.527 30.300 0.378 0.000 0.687 300 F N 3.463 123.476 119.950 0.106 0.000 2.578 300 F HA 0.340 4.110 4.527 -1.261 0.000 0.381 300 F C 0.315 176.166 175.800 0.085 0.000 1.069 300 F CA 0.269 58.343 58.000 0.124 0.000 1.231 300 F CB 0.129 39.167 39.000 0.063 0.000 1.086 300 F HN 0.094 nan 8.300 nan 0.000 0.564 301 L N 4.160 125.502 121.223 0.198 0.000 2.334 301 L HA 0.518 4.101 4.340 -1.262 0.000 0.276 301 L C -0.258 176.672 176.870 0.100 0.000 1.014 301 L CA -0.991 53.885 54.840 0.060 0.000 0.815 301 L CB 2.022 43.989 42.059 -0.153 0.000 1.268 301 L HN 0.507 nan 8.230 nan 0.000 0.428 302 K N 1.864 122.304 120.400 0.068 0.000 2.207 302 K HA 0.678 4.241 4.320 -1.262 0.000 0.255 302 K C -1.115 175.496 176.600 0.018 0.000 0.941 302 K CA -0.731 55.586 56.287 0.049 0.000 0.825 302 K CB 2.644 35.160 32.500 0.025 0.000 1.119 302 K HN 0.406 nan 8.250 nan 0.000 0.430 303 V N -0.664 119.234 119.914 -0.026 0.000 2.588 303 V HA 0.553 3.916 4.120 -1.262 0.000 0.304 303 V C -0.737 175.291 176.094 -0.111 0.000 1.042 303 V CA -0.929 61.347 62.300 -0.040 0.000 0.877 303 V CB 1.502 33.300 31.823 -0.041 0.000 0.996 303 V HN 0.747 nan 8.190 nan 0.000 0.425 304 K N 3.536 123.871 120.400 -0.109 0.000 2.203 304 K HA 0.465 4.028 4.320 -1.262 0.000 0.251 304 K C -0.789 175.685 176.600 -0.210 0.000 0.944 304 K CA -0.731 55.402 56.287 -0.257 0.000 0.829 304 K CB 1.774 33.970 32.500 -0.507 0.000 1.125 304 K HN 0.900 nan 8.250 nan 0.000 0.430 305 N N 3.843 122.416 118.700 -0.212 0.000 2.469 305 N HA 0.097 4.080 4.740 -1.262 0.000 0.253 305 N C -0.326 175.125 175.510 -0.098 0.000 0.970 305 N CA -0.377 52.658 53.050 -0.025 0.000 0.940 305 N CB 0.470 38.968 38.487 0.018 0.000 1.128 305 N HN 0.663 nan 8.380 nan 0.000 0.503 306 W N 2.032 123.412 121.300 0.133 0.000 2.961 306 W HA 0.077 3.980 4.660 -1.262 0.000 0.240 306 W C 1.972 178.547 176.519 0.093 0.000 1.305 306 W CA -0.047 57.371 57.345 0.122 0.000 1.465 306 W CB 0.296 29.855 29.460 0.164 0.000 1.135 306 W HN 0.657 nan 8.180 nan 0.000 0.688 307 E N -0.240 120.086 120.200 0.211 0.000 2.290 307 E HA -0.088 3.505 4.350 -1.262 0.000 0.197 307 E C 1.813 178.427 176.600 0.024 0.000 0.948 307 E CA 1.558 57.992 56.400 0.056 0.000 0.895 307 E CB 0.135 29.792 29.700 -0.072 0.000 0.865 307 E HN 0.206 nan 8.360 nan 0.000 0.486 308 T N -2.748 111.816 114.554 0.018 0.000 3.044 308 T HA 0.136 3.729 4.350 -1.262 0.000 0.260 308 T C 0.515 175.184 174.700 -0.051 0.000 1.019 308 T CA 0.321 62.413 62.100 -0.013 0.000 0.921 308 T CB 0.374 69.237 68.868 -0.007 0.000 1.053 308 T HN 0.053 nan 8.240 nan 0.000 0.533 309 D N 0.153 120.497 120.400 -0.095 0.000 2.921 309 D HA -0.142 3.741 4.640 -1.262 0.000 0.202 309 D C 0.086 176.288 176.300 -0.164 0.000 1.082 309 D CA 0.662 54.563 54.000 -0.165 0.000 1.014 309 D CB -1.614 39.119 40.800 -0.112 0.000 1.120 309 D HN 0.429 nan 8.370 nan 0.000 0.416 310 V N 1.255 121.096 119.914 -0.121 0.000 2.599 310 V HA 0.082 3.445 4.120 -1.262 0.000 0.300 310 V C 0.838 176.841 176.094 -0.152 0.000 1.034 310 V CA 0.250 62.482 62.300 -0.113 0.000 1.115 310 V CB 1.573 33.345 31.823 -0.086 0.000 0.934 310 V HN -0.050 nan 8.190 nan 0.000 0.485 311 V N 6.884 126.716 119.914 -0.137 0.000 2.495 311 V HA 0.524 3.887 4.120 -1.262 0.000 0.298 311 V C -0.176 175.839 176.094 -0.132 0.000 1.031 311 V CA -0.542 61.671 62.300 -0.146 0.000 0.871 311 V CB 1.691 33.441 31.823 -0.122 0.000 0.988 311 V HN 0.620 nan 8.190 nan 0.000 0.432 312 L N 3.308 124.418 121.223 -0.189 0.000 2.342 312 L HA 0.685 4.268 4.340 -1.262 0.000 0.271 312 L C -0.012 176.831 176.870 -0.044 0.000 1.008 312 L CA -0.461 54.253 54.840 -0.210 0.000 0.818 312 L CB 2.457 44.106 42.059 -0.683 0.000 1.296 312 L HN 0.547 nan 8.230 nan 0.000 0.427 313 T N -0.003 114.643 114.554 0.154 0.000 2.794 313 T HA 0.233 3.826 4.350 -1.262 0.000 0.280 313 T C -0.765 174.161 174.700 0.376 0.000 0.987 313 T CA -0.460 61.783 62.100 0.239 0.000 0.993 313 T CB 1.522 70.526 68.868 0.226 0.000 0.939 313 T HN 0.434 nan 8.240 nan 0.000 0.449 314 D N 2.058 122.650 120.400 0.320 0.000 2.381 314 D HA 0.254 4.137 4.640 -1.262 0.000 0.235 314 D C 0.798 177.163 176.300 0.108 0.000 1.068 314 D CA -0.407 53.732 54.000 0.231 0.000 0.832 314 D CB 1.637 42.621 40.800 0.306 0.000 1.101 314 D HN 0.639 nan 8.370 nan 0.000 0.515 315 T N 1.009 115.491 114.554 -0.119 0.000 2.978 315 T HA -0.039 3.554 4.350 -1.262 0.000 0.248 315 T C 1.893 176.335 174.700 -0.430 0.000 1.018 315 T CA -0.197 61.663 62.100 -0.399 0.000 1.026 315 T CB 0.050 68.589 68.868 -0.548 0.000 1.032 315 T HN 0.242 nan 8.240 nan 0.000 0.485 316 L N 3.296 124.349 121.223 -0.283 0.000 2.187 316 L HA -0.138 3.445 4.340 -1.262 0.000 0.213 316 L C 2.559 179.163 176.870 -0.444 0.000 1.100 316 L CA 1.938 56.614 54.840 -0.273 0.000 0.765 316 L CB -0.938 41.033 42.059 -0.146 0.000 0.904 316 L HN 0.600 nan 8.230 nan 0.000 0.437 317 H N -1.390 117.237 119.070 -0.738 0.000 2.489 317 H HA -0.137 3.661 4.556 -1.262 0.000 0.293 317 H C 1.995 176.966 175.328 -0.595 0.000 1.066 317 H CA 1.418 56.699 56.048 -1.278 0.000 1.305 317 H CB -0.729 28.316 29.762 -1.195 0.000 1.386 317 H HN 0.442 nan 8.280 nan 0.000 0.551 318 L N 0.659 121.248 121.223 -1.056 0.000 2.191 318 L HA -0.116 3.467 4.340 -1.262 0.000 0.212 318 L C 2.024 178.676 176.870 -0.363 0.000 1.103 318 L CA 1.290 55.715 54.840 -0.692 0.000 0.769 318 L CB -0.210 41.474 42.059 -0.625 0.000 0.908 318 L HN 0.214 nan 8.230 nan 0.000 0.438 319 K N -0.476 119.738 120.400 -0.310 0.000 2.458 319 K HA 0.053 3.616 4.320 -1.262 0.000 0.194 319 K C 0.894 177.431 176.600 -0.104 0.000 1.024 319 K CA -0.149 56.037 56.287 -0.168 0.000 1.108 319 K CB 0.217 32.639 32.500 -0.131 0.000 0.846 319 K HN 0.069 nan 8.250 nan 0.000 0.518 320 S N 1.005 116.623 115.700 -0.137 0.000 2.560 320 S HA -0.009 3.704 4.470 -1.262 0.000 0.284 320 S C 1.141 175.733 174.600 -0.012 0.000 1.327 320 S CA 0.270 58.450 58.200 -0.034 0.000 1.055 320 S CB 0.697 63.875 63.200 -0.036 0.000 0.868 320 S HN 0.416 nan 8.310 nan 0.000 0.506 321 T N 3.162 117.729 114.554 0.022 0.000 3.125 321 T HA 0.318 3.911 4.350 -1.262 0.000 0.252 321 T C 0.881 175.597 174.700 0.026 0.000 0.981 321 T CA -0.348 61.764 62.100 0.019 0.000 1.069 321 T CB -0.526 68.358 68.868 0.025 0.000 1.091 321 T HN 0.487 nan 8.240 nan 0.000 0.460 322 L N 1.589 122.832 121.223 0.033 0.000 2.475 322 L HA 0.434 4.017 4.340 -1.262 0.000 0.250 322 L C 0.534 177.427 176.870 0.038 0.000 1.224 322 L CA -0.593 54.265 54.840 0.030 0.000 0.821 322 L CB 0.247 42.319 42.059 0.022 0.000 1.141 322 L HN 0.313 nan 8.230 nan 0.000 0.494 323 E N -0.865 119.355 120.200 0.033 0.000 2.280 323 E HA 0.152 3.745 4.350 -1.262 0.000 0.264 323 E C 0.276 176.901 176.600 0.041 0.000 1.064 323 E CA 0.012 56.434 56.400 0.037 0.000 0.900 323 E CB 1.346 31.065 29.700 0.031 0.000 1.123 323 E HN 0.707 nan 8.360 nan 0.000 0.418 324 T N -2.261 112.321 114.554 0.046 0.000 3.015 324 T HA 0.281 3.874 4.350 -1.262 0.000 0.250 324 T C 1.315 176.039 174.700 0.041 0.000 1.057 324 T CA 0.431 62.559 62.100 0.047 0.000 1.066 324 T CB 0.409 69.313 68.868 0.061 0.000 0.959 324 T HN 0.746 nan 8.240 nan 0.000 0.488 325 G N 0.450 109.274 108.800 0.040 0.000 2.259 325 G HA2 -0.216 2.987 3.960 -1.262 0.000 0.217 325 G HA3 -0.216 2.987 3.960 -1.262 0.000 0.217 325 G C 0.333 175.257 174.900 0.039 0.000 1.001 325 G CA -0.221 44.903 45.100 0.040 0.000 0.627 325 G HN 0.740 nan 8.290 nan 0.000 0.501 326 C N 1.353 120.676 119.300 0.038 0.000 2.396 326 C HA 0.939 4.642 4.460 -1.262 0.000 0.359 326 C C 0.944 175.951 174.990 0.028 0.000 1.307 326 C CA 0.597 59.636 59.018 0.034 0.000 2.392 326 C CB 0.962 28.720 27.740 0.030 0.000 2.245 326 C HN 1.145 nan 8.230 nan 0.000 0.615 327 T N -2.376 112.191 114.554 0.022 0.000 2.816 327 T HA 0.361 3.954 4.350 -1.262 0.000 0.299 327 T C -0.013 174.665 174.700 -0.036 0.000 1.230 327 T CA -0.546 61.560 62.100 0.009 0.000 1.007 327 T CB 1.068 69.962 68.868 0.042 0.000 1.289 327 T HN 0.547 nan 8.240 nan 0.000 0.508 328 E N -0.289 119.841 120.200 -0.117 0.000 2.463 328 E HA -0.063 3.530 4.350 -1.262 0.000 0.201 328 E C 1.021 177.408 176.600 -0.356 0.000 1.045 328 E CA 0.962 57.214 56.400 -0.247 0.000 0.872 328 E CB -0.145 29.349 29.700 -0.343 0.000 0.797 328 E HN 0.545 nan 8.360 nan 0.000 0.538 329 H N -1.325 117.752 119.070 0.011 0.000 2.893 329 H HA 0.409 4.208 4.556 -1.262 0.000 0.270 329 H C -0.047 175.286 175.328 0.008 0.000 1.095 329 H CA 0.051 56.105 56.048 0.009 0.000 1.186 329 H CB 1.092 30.860 29.762 0.009 0.000 1.562 329 H HN 0.078 nan 8.280 nan 0.000 0.536 330 I N 0.378 121.002 120.570 0.090 0.000 2.785 330 I HA 0.182 3.595 4.170 -1.262 0.000 0.293 330 I C -1.360 174.780 176.117 0.037 0.000 1.446 330 I CA -0.681 60.656 61.300 0.063 0.000 1.028 330 I CB 2.250 40.291 38.000 0.068 0.000 1.349 330 I HN 0.019 nan 8.210 nan 0.000 0.438 331 C N 7.554 126.871 119.300 0.029 0.000 2.322 331 C HA 0.597 4.300 4.460 -1.262 0.000 0.324 331 C C 0.615 175.624 174.990 0.032 0.000 1.284 331 C CA -0.460 58.573 59.018 0.024 0.000 1.606 331 C CB 0.729 28.475 27.740 0.010 0.000 2.251 331 C HN 0.833 nan 8.230 nan 0.000 0.502 332 M N 4.738 124.361 119.600 0.039 0.000 2.685 332 M HA 0.212 3.935 4.480 -1.262 0.000 0.355 332 M C 1.792 178.129 176.300 0.060 0.000 1.197 332 M CA 0.013 55.342 55.300 0.048 0.000 0.947 332 M CB 0.241 32.870 32.600 0.048 0.000 1.346 332 M HN 0.970 nan 8.290 nan 0.000 0.516 333 G N 1.313 110.146 108.800 0.057 0.000 2.485 333 G HA2 -0.239 2.964 3.960 -1.262 0.000 0.221 333 G HA3 -0.239 2.964 3.960 -1.262 0.000 0.221 333 G C 1.459 176.427 174.900 0.114 0.000 1.115 333 G CA 1.596 46.741 45.100 0.076 0.000 0.751 333 G HN 0.582 nan 8.290 nan 0.000 0.567 334 S N -0.305 115.458 115.700 0.105 0.000 2.577 334 S HA 0.362 4.075 4.470 -1.262 0.000 0.219 334 S C 0.623 175.305 174.600 0.137 0.000 0.962 334 S CA -0.644 57.637 58.200 0.135 0.000 0.921 334 S CB 0.028 63.289 63.200 0.103 0.000 0.789 334 S HN 0.040 nan 8.310 nan 0.000 0.497 335 I N 2.480 123.121 120.570 0.119 0.000 2.371 335 I HA 0.236 3.649 4.170 -1.262 0.000 0.290 335 I C 1.603 177.808 176.117 0.147 0.000 1.028 335 I CA -0.186 61.180 61.300 0.109 0.000 1.345 335 I CB 0.460 38.507 38.000 0.078 0.000 1.407 335 I HN 0.279 nan 8.210 nan 0.000 0.501 336 M N 5.507 125.201 119.600 0.157 0.000 2.117 336 M HA -0.071 3.652 4.480 -1.262 0.000 0.262 336 M C 0.376 176.752 176.300 0.126 0.000 1.065 336 M CA 1.837 57.257 55.300 0.200 0.000 1.114 336 M CB -0.034 32.664 32.600 0.163 0.000 1.361 336 M HN 0.393 nan 8.290 nan 0.000 0.408 337 L N 0.579 121.839 121.223 0.062 0.000 2.457 337 L HA 0.378 3.961 4.340 -1.262 0.000 0.252 337 L C -2.187 174.719 176.870 0.060 0.000 1.132 337 L CA -1.684 53.184 54.840 0.047 0.000 0.938 337 L CB 0.168 42.199 42.059 -0.047 0.000 1.246 337 L HN -0.008 nan 8.230 nan 0.000 0.476 349 R N 1.905 122.378 120.500 -0.044 0.000 2.637 349 R HA 0.612 4.195 4.340 -1.262 0.000 0.269 349 R C 0.138 176.408 176.300 -0.050 0.000 1.089 349 R CA 0.315 56.390 56.100 -0.042 0.000 1.177 349 R CB 1.081 31.353 30.300 -0.047 0.000 1.091 349 R HN 0.931 nan 8.270 nan 0.000 0.540 350 T N -2.181 112.345 114.554 -0.046 0.000 2.936 350 T HA 0.233 3.826 4.350 -1.262 0.000 0.282 350 T C 0.938 175.577 174.700 -0.102 0.000 1.003 350 T CA -0.950 61.118 62.100 -0.053 0.000 1.005 350 T CB 1.385 70.240 68.868 -0.021 0.000 1.097 350 T HN 0.436 nan 8.240 nan 0.000 0.532 351 K N 0.170 120.494 120.400 -0.127 0.000 2.103 351 K HA -0.124 3.439 4.320 -1.262 0.000 0.207 351 K C 1.616 178.060 176.600 -0.261 0.000 1.048 351 K CA 1.755 57.860 56.287 -0.304 0.000 0.930 351 K CB -0.233 32.157 32.500 -0.183 0.000 0.716 351 K HN 0.571 nan 8.250 nan 0.000 0.444 352 D N 0.906 121.323 120.400 0.027 0.000 2.144 352 D HA -0.140 3.743 4.640 -1.262 0.000 0.199 352 D C 1.960 178.326 176.300 0.110 0.000 0.984 352 D CA 1.184 55.287 54.000 0.172 0.000 0.834 352 D CB -0.071 40.799 40.800 0.116 0.000 0.955 352 D HN 0.306 nan 8.370 nan 0.000 0.465 353 Q N -0.359 119.454 119.800 0.021 0.000 2.083 353 Q HA -0.045 3.538 4.340 -1.262 0.000 0.198 353 Q C 2.105 178.107 176.000 0.003 0.000 0.969 353 Q CA 0.386 56.199 55.803 0.017 0.000 0.838 353 Q CB -0.029 28.707 28.738 -0.003 0.000 0.900 353 Q HN 0.168 nan 8.270 nan 0.000 0.436 354 L N 0.256 121.432 121.223 -0.079 0.000 2.027 354 L HA -0.110 3.473 4.340 -1.262 0.000 0.206 354 L C 1.868 178.704 176.870 -0.057 0.000 1.074 354 L CA 1.578 56.359 54.840 -0.099 0.000 0.745 354 L CB -0.645 41.295 42.059 -0.197 0.000 0.898 354 L HN 0.130 nan 8.230 nan 0.000 0.433 355 F N 0.597 120.541 119.950 -0.010 0.000 2.045 355 F HA -0.301 3.470 4.527 -1.260 0.000 0.297 355 F C 0.030 175.820 175.800 -0.017 0.000 1.114 355 F CA 2.229 60.207 58.000 -0.035 0.000 1.207 355 F CB -2.118 36.864 39.000 -0.029 0.000 0.964 355 F HN 0.241 nan 8.300 nan 0.000 0.486 356 P HA -0.162 nan 4.420 nan 0.000 0.216 356 P C 1.795 179.167 177.300 0.120 0.000 1.153 356 P CA 1.663 64.842 63.100 0.131 0.000 0.848 356 P CB -0.229 31.533 31.700 0.103 0.000 0.787 357 L N -0.288 121.001 121.223 0.109 0.000 2.012 357 L HA -0.178 3.405 4.340 -1.262 0.000 0.210 357 L C 2.894 179.871 176.870 0.178 0.000 1.073 357 L CA 1.871 56.783 54.840 0.120 0.000 0.748 357 L CB -1.436 40.677 42.059 0.089 0.000 0.891 357 L HN -0.039 nan 8.230 nan 0.000 0.431 358 A N 0.059 122.968 122.820 0.148 0.000 1.902 358 A HA -0.262 3.301 4.320 -1.262 0.000 0.217 358 A C 2.417 180.116 177.584 0.192 0.000 1.181 358 A CA 2.052 54.182 52.037 0.154 0.000 0.623 358 A CB -0.486 18.403 19.000 -0.185 0.000 0.818 358 A HN 0.343 nan 8.150 nan 0.000 0.443 359 K N -0.160 120.325 120.400 0.141 0.000 2.009 359 K HA -0.242 3.321 4.320 -1.262 0.000 0.210 359 K C 2.139 178.852 176.600 0.188 0.000 1.049 359 K CA 1.822 58.194 56.287 0.143 0.000 0.929 359 K CB -0.242 32.320 32.500 0.103 0.000 0.714 359 K HN 0.648 nan 8.250 nan 0.000 0.440 360 E N -0.254 120.056 120.200 0.185 0.000 2.070 360 E HA -0.257 3.336 4.350 -1.262 0.000 0.197 360 E C 1.931 178.674 176.600 0.238 0.000 1.004 360 E CA 1.545 58.057 56.400 0.187 0.000 0.805 360 E CB -0.309 29.487 29.700 0.160 0.000 0.744 360 E HN 0.363 nan 8.360 nan 0.000 0.451 361 F N 1.459 121.492 119.950 0.139 0.000 2.051 361 F HA -0.147 3.624 4.527 -1.261 0.000 0.296 361 F C 2.037 177.949 175.800 0.188 0.000 1.122 361 F CA 1.603 59.701 58.000 0.164 0.000 1.201 361 F CB -0.590 38.515 39.000 0.175 0.000 0.978 361 F HN 0.017 nan 8.300 nan 0.000 0.472 362 L N 0.094 121.308 121.223 -0.015 0.000 2.079 362 L HA -0.262 3.321 4.340 -1.262 0.000 0.210 362 L C 2.249 179.131 176.870 0.020 0.000 1.081 362 L CA 1.563 56.391 54.840 -0.020 0.000 0.752 362 L CB -0.939 41.238 42.059 0.196 0.000 0.896 362 L HN 0.171 nan 8.230 nan 0.000 0.433 363 D N -0.123 120.354 120.400 0.128 0.000 2.117 363 D HA -0.200 3.683 4.640 -1.262 0.000 0.197 363 D C 2.307 178.661 176.300 0.089 0.000 0.987 363 D CA 1.527 55.671 54.000 0.241 0.000 0.829 363 D CB -0.136 40.899 40.800 0.392 0.000 0.961 363 D HN 0.597 nan 8.370 nan 0.000 0.460 364 Q N -0.437 119.357 119.800 -0.009 0.000 2.187 364 Q HA -0.163 3.420 4.340 -1.262 0.000 0.199 364 Q C 2.179 178.020 176.000 -0.265 0.000 0.957 364 Q CA 0.762 56.520 55.803 -0.074 0.000 0.857 364 Q CB -0.641 28.123 28.738 0.044 0.000 0.929 364 Q HN 0.328 nan 8.270 nan 0.000 0.453 365 Y N 1.061 120.976 120.300 -0.642 0.000 2.114 365 Y HA -0.239 3.555 4.550 -1.260 0.000 0.284 365 Y C 1.654 177.104 175.900 -0.750 0.000 1.143 365 Y CA 1.329 58.758 58.100 -1.118 0.000 1.135 365 Y CB -0.582 37.092 38.460 -1.310 0.000 0.980 365 Y HN 0.014 nan 8.280 nan 0.000 0.499 366 Y N -0.574 119.281 120.300 -0.741 0.000 2.293 366 Y HA -0.184 3.609 4.550 -1.262 0.000 0.291 366 Y C 3.069 178.724 175.900 -0.410 0.000 1.137 366 Y CA 1.762 59.447 58.100 -0.691 0.000 1.202 366 Y CB -0.667 37.335 38.460 -0.764 0.000 0.990 366 Y HN 0.238 nan 8.280 nan 0.000 0.537 367 S N -0.634 114.984 115.700 -0.137 0.000 2.402 367 S HA -0.175 3.538 4.470 -1.262 0.000 0.229 367 S C 2.297 176.793 174.600 -0.173 0.000 1.021 367 S CA 1.368 59.510 58.200 -0.096 0.000 0.974 367 S CB -0.545 62.528 63.200 -0.211 0.000 0.800 367 S HN 0.584 nan 8.310 nan 0.000 0.484 368 S N 2.081 117.617 115.700 -0.273 0.000 2.402 368 S HA -0.013 3.700 4.470 -1.262 0.000 0.229 368 S C 1.721 176.184 174.600 -0.229 0.000 1.021 368 S CA 0.945 59.026 58.200 -0.198 0.000 0.974 368 S CB -0.945 62.162 63.200 -0.156 0.000 0.800 368 S HN 0.806 nan 8.310 nan 0.000 0.484 369 I N -2.014 118.310 120.570 -0.410 0.000 3.810 369 I HA 0.383 3.796 4.170 -1.262 0.000 0.322 369 I C 0.030 176.030 176.117 -0.194 0.000 1.288 369 I CA -0.375 60.720 61.300 -0.341 0.000 1.143 369 I CB -0.631 37.033 38.000 -0.560 0.000 1.012 369 I HN 0.032 nan 8.210 nan 0.000 0.423 370 K N 2.032 122.352 120.400 -0.134 0.000 3.125 370 K HA -0.145 3.418 4.320 -1.262 0.000 0.268 370 K C -0.199 176.397 176.600 -0.006 0.000 1.078 370 K CA 0.586 56.843 56.287 -0.050 0.000 0.775 370 K CB -1.265 31.212 32.500 -0.038 0.000 1.253 370 K HN 0.624 nan 8.250 nan 0.000 0.486 371 R N 0.301 120.813 120.500 0.020 0.000 2.635 371 R HA 0.119 3.702 4.340 -1.262 0.000 0.393 371 R C -0.581 175.816 176.300 0.161 0.000 1.070 371 R CA -0.471 55.683 56.100 0.090 0.000 1.118 371 R CB 0.238 30.601 30.300 0.105 0.000 1.341 371 R HN 0.087 nan 8.270 nan 0.000 0.628 372 F N 1.514 121.477 119.950 0.021 0.000 2.504 372 F HA 0.283 4.053 4.527 -1.262 0.000 0.369 372 F C 1.333 177.230 175.800 0.161 0.000 1.082 372 F CA 1.131 59.182 58.000 0.086 0.000 1.216 372 F CB 0.845 39.857 39.000 0.021 0.000 1.108 372 F HN 0.546 nan 8.300 nan 0.000 0.554 373 G N 3.700 112.309 108.800 -0.319 0.000 2.198 373 G HA2 -0.206 2.997 3.960 -1.262 0.000 0.257 373 G HA3 -0.206 2.997 3.960 -1.262 0.000 0.257 373 G C -0.059 174.719 174.900 -0.203 0.000 1.042 373 G CA 0.298 45.144 45.100 -0.424 0.000 0.791 373 G HN 1.148 nan 8.290 nan 0.000 0.502 374 S N -1.552 114.073 115.700 -0.124 0.000 2.722 374 S HA 0.683 4.396 4.470 -1.262 0.000 0.292 374 S C 1.292 175.811 174.600 -0.134 0.000 1.135 374 S CA 0.113 58.263 58.200 -0.082 0.000 1.003 374 S CB 2.149 65.347 63.200 -0.003 0.000 1.067 374 S HN 0.324 nan 8.310 nan 0.000 0.546 375 K N 0.320 120.664 120.400 -0.094 0.000 2.063 375 K HA -0.120 3.443 4.320 -1.262 0.000 0.208 375 K C 2.202 178.739 176.600 -0.106 0.000 1.048 375 K CA 1.379 57.606 56.287 -0.100 0.000 0.928 375 K CB -0.867 31.597 32.500 -0.060 0.000 0.713 375 K HN 0.755 nan 8.250 nan 0.000 0.442 376 A N 0.548 123.333 122.820 -0.059 0.000 1.908 376 A HA -0.245 3.318 4.320 -1.262 0.000 0.218 376 A C 2.025 179.467 177.584 -0.237 0.000 1.181 376 A CA 1.870 53.895 52.037 -0.021 0.000 0.627 376 A CB -0.976 18.110 19.000 0.143 0.000 0.818 376 A HN 0.637 nan 8.150 nan 0.000 0.445 377 H N -1.116 117.550 119.070 -0.673 0.000 2.293 377 H HA -0.144 3.655 4.556 -1.262 0.000 0.300 377 H C 2.118 177.058 175.328 -0.647 0.000 1.082 377 H CA 1.616 56.904 56.048 -1.267 0.000 1.308 377 H CB -0.084 29.107 29.762 -0.951 0.000 1.375 377 H HN 0.351 nan 8.280 nan 0.000 0.495 378 M N 0.832 120.168 119.600 -0.441 0.000 2.067 378 M HA -0.155 3.568 4.480 -1.262 0.000 0.260 378 M C 1.801 177.968 176.300 -0.222 0.000 1.069 378 M CA 1.200 56.271 55.300 -0.381 0.000 1.117 378 M CB -0.851 31.564 32.600 -0.309 0.000 1.334 378 M HN 0.323 nan 8.290 nan 0.000 0.407 379 D N 0.147 120.451 120.400 -0.160 0.000 2.106 379 D HA -0.191 3.692 4.640 -1.262 0.000 0.191 379 D C 2.052 178.319 176.300 -0.055 0.000 0.997 379 D CA 1.466 55.414 54.000 -0.085 0.000 0.834 379 D CB -0.424 40.348 40.800 -0.047 0.000 0.956 379 D HN 0.143 nan 8.370 nan 0.000 0.448 380 R N 0.686 121.158 120.500 -0.048 0.000 2.083 380 R HA -0.125 3.458 4.340 -1.262 0.000 0.237 380 R C 2.137 178.448 176.300 0.017 0.000 1.137 380 R CA 0.931 57.052 56.100 0.035 0.000 0.951 380 R CB -1.086 29.291 30.300 0.129 0.000 0.851 380 R HN 0.238 nan 8.270 nan 0.000 0.434 381 L N 0.778 121.977 121.223 -0.040 0.000 2.046 381 L HA -0.088 3.495 4.340 -1.262 0.000 0.208 381 L C 2.021 178.861 176.870 -0.049 0.000 1.077 381 L CA 2.319 57.135 54.840 -0.040 0.000 0.747 381 L CB -0.990 41.006 42.059 -0.105 0.000 0.896 381 L HN 0.333 nan 8.230 nan 0.000 0.432 382 E N -0.117 120.042 120.200 -0.069 0.000 2.072 382 E HA -0.250 3.343 4.350 -1.262 0.000 0.191 382 E C 2.174 178.764 176.600 -0.017 0.000 0.985 382 E CA 1.623 57.989 56.400 -0.056 0.000 0.801 382 E CB -0.279 29.381 29.700 -0.068 0.000 0.750 382 E HN 0.649 nan 8.360 nan 0.000 0.452 383 E N -0.410 119.790 120.200 -0.001 0.000 2.031 383 E HA -0.164 3.429 4.350 -1.262 0.000 0.193 383 E C 2.025 178.650 176.600 0.042 0.000 0.994 383 E CA 1.682 58.099 56.400 0.028 0.000 0.800 383 E CB 0.036 29.764 29.700 0.046 0.000 0.752 383 E HN 0.214 nan 8.360 nan 0.000 0.447 384 V N 2.349 122.280 119.914 0.028 0.000 2.407 384 V HA -0.268 3.095 4.120 -1.262 0.000 0.248 384 V C 2.478 178.570 176.094 -0.003 0.000 1.055 384 V CA 1.853 64.138 62.300 -0.024 0.000 1.049 384 V CB -0.854 30.871 31.823 -0.164 0.000 0.662 384 V HN 0.392 nan 8.190 nan 0.000 0.455 385 N N 0.837 119.561 118.700 0.041 0.000 2.069 385 N HA -0.224 3.759 4.740 -1.262 0.000 0.191 385 N C 1.875 177.497 175.510 0.186 0.000 1.031 385 N CA 1.951 55.087 53.050 0.143 0.000 0.852 385 N CB -0.085 38.403 38.487 0.002 0.000 1.018 385 N HN 0.539 nan 8.380 nan 0.000 0.423 386 K N 0.636 121.088 120.400 0.087 0.000 2.026 386 K HA -0.143 3.420 4.320 -1.262 0.000 0.208 386 K C 2.026 178.684 176.600 0.097 0.000 1.048 386 K CA 1.177 57.512 56.287 0.080 0.000 0.929 386 K CB -0.244 32.282 32.500 0.043 0.000 0.713 386 K HN 0.337 nan 8.250 nan 0.000 0.439 387 E N 1.285 121.537 120.200 0.088 0.000 2.130 387 E HA -0.214 3.379 4.350 -1.262 0.000 0.196 387 E C 1.942 178.592 176.600 0.083 0.000 0.998 387 E CA 1.141 57.595 56.400 0.090 0.000 0.806 387 E CB -0.036 29.735 29.700 0.118 0.000 0.738 387 E HN 0.265 nan 8.360 nan 0.000 0.459 388 I N 0.847 121.462 120.570 0.074 0.000 2.202 388 I HA -0.216 3.197 4.170 -1.262 0.000 0.242 388 I C 2.600 178.720 176.117 0.004 0.000 1.091 388 I CA 0.856 62.136 61.300 -0.033 0.000 1.368 388 I CB -0.340 37.493 38.000 -0.279 0.000 1.058 388 I HN 0.126 nan 8.210 nan 0.000 0.410 389 E N 0.505 120.811 120.200 0.177 0.000 2.130 389 E HA -0.222 3.371 4.350 -1.262 0.000 0.196 389 E C 2.201 178.855 176.600 0.090 0.000 0.998 389 E CA 1.595 58.114 56.400 0.199 0.000 0.806 389 E CB -0.100 29.722 29.700 0.204 0.000 0.738 389 E HN 0.367 nan 8.360 nan 0.000 0.459 390 S N -0.637 115.103 115.700 0.067 0.000 2.310 390 S HA -0.070 3.643 4.470 -1.262 0.000 0.205 390 S C 1.990 176.605 174.600 0.026 0.000 1.020 390 S CA 1.833 60.059 58.200 0.043 0.000 0.939 390 S CB -0.446 62.779 63.200 0.042 0.000 0.919 390 S HN 0.391 nan 8.310 nan 0.000 0.501 391 T N 0.607 115.177 114.554 0.026 0.000 3.113 391 T HA 0.078 3.671 4.350 -1.262 0.000 0.263 391 T C 0.978 175.673 174.700 -0.008 0.000 1.143 391 T CA 1.158 63.266 62.100 0.012 0.000 1.090 391 T CB -0.734 68.147 68.868 0.023 0.000 0.922 391 T HN 1.333 nan 8.240 nan 0.000 0.521 392 S N -1.040 114.649 115.700 -0.019 0.000 3.749 392 S HA -0.158 3.555 4.470 -1.262 0.000 0.348 392 S C 0.195 174.760 174.600 -0.059 0.000 1.045 392 S CA 0.866 59.030 58.200 -0.060 0.000 1.051 392 S CB -2.794 60.376 63.200 -0.050 0.000 0.898 392 S HN 1.402 nan 8.310 nan 0.000 0.472 393 T N -0.661 113.884 114.554 -0.014 0.000 2.629 393 T HA 0.493 4.086 4.350 -1.262 0.000 0.269 393 T C -1.525 173.303 174.700 0.214 0.000 2.044 393 T CA -0.017 62.125 62.100 0.070 0.000 0.948 393 T CB 0.119 68.979 68.868 -0.015 0.000 2.198 393 T HN 1.829 nan 8.240 nan 0.000 0.432 394 Y N -0.643 119.628 120.300 -0.049 0.000 2.764 394 Y HA 0.851 4.645 4.550 -1.260 0.000 0.331 394 Y C -1.607 174.297 175.900 0.007 0.000 1.280 394 Y CA -1.277 56.820 58.100 -0.006 0.000 1.065 394 Y CB 0.916 39.389 38.460 0.022 0.000 1.319 394 Y HN 0.516 nan 8.280 nan 0.000 0.453 395 Q N 1.936 121.739 119.800 0.005 0.000 2.353 395 Q HA 0.513 4.096 4.340 -1.262 0.000 0.268 395 Q C -1.115 174.882 176.000 -0.005 0.000 1.045 395 Q CA -0.802 54.952 55.803 -0.082 0.000 0.811 395 Q CB 3.090 31.834 28.738 0.010 0.000 1.305 395 Q HN 0.747 nan 8.270 nan 0.000 0.447 396 L N 1.530 122.723 121.223 -0.050 0.000 2.399 396 L HA 0.367 3.950 4.340 -1.262 0.000 0.266 396 L C 0.713 177.610 176.870 0.046 0.000 1.114 396 L CA -0.776 54.097 54.840 0.056 0.000 0.804 396 L CB 0.381 42.463 42.059 0.039 0.000 1.146 396 L HN 0.199 nan 8.230 nan 0.000 0.451 397 K N 1.065 121.493 120.400 0.047 0.000 2.138 397 K HA 0.079 3.642 4.320 -1.262 0.000 0.251 397 K C 0.516 177.102 176.600 -0.024 0.000 1.015 397 K CA -0.401 55.895 56.287 0.014 0.000 0.917 397 K CB 0.686 33.190 32.500 0.007 0.000 1.021 397 K HN 0.458 nan 8.250 nan 0.000 0.485 398 D N 0.726 121.113 120.400 -0.022 0.000 2.123 398 D HA -0.160 3.723 4.640 -1.262 0.000 0.196 398 D C 1.655 177.929 176.300 -0.044 0.000 0.992 398 D CA 2.100 56.079 54.000 -0.036 0.000 0.833 398 D CB -0.253 40.534 40.800 -0.022 0.000 0.954 398 D HN 0.730 nan 8.370 nan 0.000 0.455 399 T N -0.659 113.867 114.554 -0.047 0.000 2.759 399 T HA -0.177 3.416 4.350 -1.262 0.000 0.269 399 T C 1.812 176.427 174.700 -0.141 0.000 1.042 399 T CA 1.276 63.347 62.100 -0.047 0.000 1.140 399 T CB -0.396 68.465 68.868 -0.013 0.000 0.864 399 T HN 0.237 nan 8.240 nan 0.000 0.455 400 E N 0.718 120.760 120.200 -0.264 0.000 2.106 400 E HA 0.037 3.630 4.350 -1.262 0.000 0.192 400 E C 2.093 178.744 176.600 0.085 0.000 0.984 400 E CA 0.781 57.042 56.400 -0.231 0.000 0.806 400 E CB -0.267 29.361 29.700 -0.120 0.000 0.750 400 E HN 0.315 nan 8.360 nan 0.000 0.458 401 L N 1.065 122.279 121.223 -0.016 0.000 2.017 401 L HA -0.147 3.436 4.340 -1.262 0.000 0.208 401 L C 2.021 178.853 176.870 -0.063 0.000 1.073 401 L CA 1.543 56.326 54.840 -0.095 0.000 0.745 401 L CB -0.184 41.778 42.059 -0.161 0.000 0.894 401 L HN 0.104 nan 8.230 nan 0.000 0.432 402 I N -1.743 118.820 120.570 -0.012 0.000 2.252 402 I HA -0.328 3.085 4.170 -1.262 0.000 0.245 402 I C 2.378 178.578 176.117 0.137 0.000 1.102 402 I CA 1.596 62.909 61.300 0.023 0.000 1.385 402 I CB -0.455 37.559 38.000 0.024 0.000 1.064 402 I HN 0.361 nan 8.210 nan 0.000 0.414 403 Y N 1.639 121.997 120.300 0.098 0.000 2.181 403 Y HA -0.179 3.613 4.550 -1.262 0.000 0.288 403 Y C 2.363 178.444 175.900 0.302 0.000 1.146 403 Y CA 1.668 59.909 58.100 0.236 0.000 1.164 403 Y CB -0.770 37.806 38.460 0.194 0.000 0.982 403 Y HN 0.073 nan 8.280 nan 0.000 0.515 404 G N -0.100 108.843 108.800 0.239 0.000 2.418 404 G HA2 -0.244 2.959 3.960 -1.262 0.000 0.217 404 G HA3 -0.244 2.959 3.960 -1.262 0.000 0.217 404 G C 1.806 176.647 174.900 -0.098 0.000 1.158 404 G CA 0.972 46.095 45.100 0.039 0.000 0.771 404 G HN 0.616 nan 8.290 nan 0.000 0.545 405 A N 0.828 123.592 122.820 -0.092 0.000 1.902 405 A HA 0.010 3.573 4.320 -1.262 0.000 0.217 405 A C 2.304 179.926 177.584 0.063 0.000 1.181 405 A CA 1.950 53.929 52.037 -0.095 0.000 0.623 405 A CB -0.359 18.590 19.000 -0.083 0.000 0.818 405 A HN 0.366 nan 8.150 nan 0.000 0.443 406 K N -1.341 119.142 120.400 0.139 0.000 2.057 406 K HA -0.182 3.381 4.320 -1.262 0.000 0.207 406 K C 1.966 178.679 176.600 0.187 0.000 1.049 406 K CA 1.812 58.274 56.287 0.291 0.000 0.931 406 K CB -0.327 32.374 32.500 0.335 0.000 0.714 406 K HN 0.630 nan 8.250 nan 0.000 0.440 407 H N -0.112 118.902 119.070 -0.092 0.000 2.462 407 H HA 0.032 3.831 4.556 -1.262 0.000 0.292 407 H C 1.847 177.063 175.328 -0.187 0.000 1.049 407 H CA 1.144 57.025 56.048 -0.278 0.000 1.334 407 H CB -0.058 29.426 29.762 -0.464 0.000 1.404 407 H HN 0.264 nan 8.280 nan 0.000 0.544 408 A N 0.234 122.999 122.820 -0.091 0.000 1.933 408 A HA -0.197 3.366 4.320 -1.262 0.000 0.218 408 A C 2.033 179.693 177.584 0.127 0.000 1.175 408 A CA 1.417 53.317 52.037 -0.228 0.000 0.628 408 A CB -0.865 17.634 19.000 -0.835 0.000 0.814 408 A HN 0.599 nan 8.150 nan 0.000 0.444 409 W N 0.837 122.185 121.300 0.081 0.000 2.407 409 W HA -0.060 3.845 4.660 -1.258 0.000 0.305 409 W C 2.299 178.767 176.519 -0.086 0.000 1.196 409 W CA 1.306 58.691 57.345 0.066 0.000 1.311 409 W CB -0.679 28.795 29.460 0.022 0.000 1.135 409 W HN 0.345 nan 8.180 nan 0.000 0.514 410 R N 0.312 120.722 120.500 -0.150 0.000 2.117 410 R HA -0.193 3.390 4.340 -1.262 0.000 0.243 410 R C 1.477 177.585 176.300 -0.320 0.000 1.143 410 R CA 1.831 57.585 56.100 -0.576 0.000 0.968 410 R CB -0.469 29.083 30.300 -1.247 0.000 0.863 410 R HN 0.121 nan 8.270 nan 0.000 0.444 411 N N 0.068 118.662 118.700 -0.177 0.000 2.412 411 N HA 0.022 4.005 4.740 -1.262 0.000 0.184 411 N C -0.322 175.154 175.510 -0.057 0.000 1.101 411 N CA 0.535 53.517 53.050 -0.114 0.000 0.881 411 N CB 0.533 38.968 38.487 -0.087 0.000 0.969 411 N HN 0.127 nan 8.380 nan 0.000 0.459 412 A N 1.294 124.128 122.820 0.024 0.000 2.639 412 A HA 0.143 3.706 4.320 -1.262 0.000 0.295 412 A C 1.444 179.013 177.584 -0.025 0.000 1.443 412 A CA -0.151 51.898 52.037 0.020 0.000 1.117 412 A CB -0.306 18.749 19.000 0.091 0.000 1.098 412 A HN 0.283 nan 8.150 nan 0.000 0.552 413 S N 2.598 118.246 115.700 -0.087 0.000 2.465 413 S HA -0.172 3.541 4.470 -1.262 0.000 0.241 413 S C 1.442 175.994 174.600 -0.079 0.000 1.000 413 S CA 1.200 59.350 58.200 -0.083 0.000 0.964 413 S CB -0.215 62.902 63.200 -0.139 0.000 0.763 413 S HN 0.761 nan 8.310 nan 0.000 0.512 414 R N -0.438 119.978 120.500 -0.139 0.000 2.317 414 R HA 0.270 3.853 4.340 -1.262 0.000 0.208 414 R C 0.112 176.408 176.300 -0.007 0.000 0.914 414 R CA -0.013 56.013 56.100 -0.123 0.000 1.060 414 R CB -0.100 29.920 30.300 -0.466 0.000 1.015 414 R HN 0.426 nan 8.270 nan 0.000 0.498 415 C N 0.576 119.866 119.300 -0.018 0.000 2.285 415 C HA 0.232 3.936 4.460 -1.262 0.000 0.335 415 C C 1.856 176.813 174.990 -0.056 0.000 1.267 415 C CA -0.654 58.380 59.018 0.026 0.000 1.762 415 C CB 0.703 28.525 27.740 0.138 0.000 2.365 415 C HN 0.271 nan 8.230 nan 0.000 0.527 416 V N 5.910 125.746 119.914 -0.129 0.000 3.406 416 V HA 0.217 3.580 4.120 -1.262 0.000 0.263 416 V C 1.753 177.884 176.094 0.061 0.000 1.172 416 V CA 2.015 64.147 62.300 -0.279 0.000 1.140 416 V CB -0.084 31.575 31.823 -0.272 0.000 0.784 416 V HN 1.073 nan 8.190 nan 0.000 0.467 417 G N -0.557 108.299 108.800 0.093 0.000 3.448 417 G HA2 0.059 3.262 3.960 -1.262 0.000 0.261 417 G HA3 0.059 3.262 3.960 -1.262 0.000 0.261 417 G C 1.181 176.105 174.900 0.039 0.000 1.173 417 G CA -0.356 44.807 45.100 0.105 0.000 0.835 417 G HN 0.438 nan 8.290 nan 0.000 0.534 418 R N -0.180 120.278 120.500 -0.069 0.000 2.357 418 R HA 0.153 3.736 4.340 -1.262 0.000 0.202 418 R C 1.969 177.751 176.300 -0.862 0.000 1.047 418 R CA 0.057 55.827 56.100 -0.550 0.000 1.034 418 R CB -0.125 29.935 30.300 -0.401 0.000 0.875 418 R HN 0.445 nan 8.270 nan 0.000 0.473 419 I N 0.875 121.074 120.570 -0.617 0.000 2.567 419 I HA -0.243 3.170 4.170 -1.262 0.000 0.257 419 I C 1.188 177.155 176.117 -0.250 0.000 1.184 419 I CA 1.297 62.354 61.300 -0.405 0.000 1.451 419 I CB 0.186 38.145 38.000 -0.068 0.000 1.089 419 I HN 0.213 nan 8.210 nan 0.000 0.441 420 Q N 0.513 120.115 119.800 -0.329 0.000 2.320 420 Q HA -0.076 3.507 4.340 -1.262 0.000 0.201 420 Q C 1.546 177.122 176.000 -0.707 0.000 0.910 420 Q CA 0.175 55.793 55.803 -0.308 0.000 0.946 420 Q CB -0.115 28.618 28.738 -0.009 0.000 1.062 420 Q HN 0.764 nan 8.270 nan 0.000 0.503 421 W N 1.325 121.929 121.300 -1.160 0.000 2.305 421 W HA -0.260 3.642 4.660 -1.263 0.000 0.308 421 W C 1.358 177.554 176.519 -0.539 0.000 1.226 421 W CA 1.705 58.235 57.345 -1.358 0.000 1.253 421 W CB -1.310 27.516 29.460 -1.057 0.000 1.146 421 W HN 0.178 nan 8.180 nan 0.000 0.507 422 S N 0.843 115.636 115.700 -1.512 0.000 2.515 422 S HA -0.044 3.669 4.470 -1.262 0.000 0.231 422 S C 1.427 175.718 174.600 -0.515 0.000 0.987 422 S CA 0.879 58.305 58.200 -1.290 0.000 0.936 422 S CB -0.477 61.821 63.200 -1.504 0.000 0.766 422 S HN 0.402 nan 8.310 nan 0.000 0.528 423 K N 0.692 120.903 120.400 -0.316 0.000 2.417 423 K HA 0.288 3.851 4.320 -1.262 0.000 0.196 423 K C -0.093 176.530 176.600 0.037 0.000 1.023 423 K CA -0.378 55.848 56.287 -0.101 0.000 1.122 423 K CB -0.104 32.377 32.500 -0.032 0.000 0.850 423 K HN 0.306 nan 8.250 nan 0.000 0.521 424 L N 2.302 123.594 121.223 0.115 0.000 2.559 424 L HA -0.055 3.528 4.340 -1.262 0.000 0.274 424 L C -0.004 176.849 176.870 -0.027 0.000 1.205 424 L CA 0.515 55.456 54.840 0.169 0.000 0.907 424 L CB 0.325 42.565 42.059 0.302 0.000 1.153 424 L HN 0.046 nan 8.230 nan 0.000 0.490 425 Q N 3.758 123.485 119.800 -0.123 0.000 2.274 425 Q HA 0.481 4.064 4.340 -1.262 0.000 0.256 425 Q C -1.414 174.247 176.000 -0.564 0.000 0.927 425 Q CA -0.294 55.288 55.803 -0.368 0.000 0.939 425 Q CB 1.234 29.675 28.738 -0.494 0.000 1.201 425 Q HN 0.532 nan 8.270 nan 0.000 0.426 426 V N 5.607 125.202 119.914 -0.531 0.000 2.398 426 V HA 0.449 3.812 4.120 -1.262 0.000 0.286 426 V C -0.818 174.954 176.094 -0.537 0.000 1.026 426 V CA -0.597 61.435 62.300 -0.447 0.000 0.868 426 V CB 0.725 32.408 31.823 -0.234 0.000 0.982 426 V HN 0.653 nan 8.190 nan 0.000 0.443 427 F N 2.550 122.374 119.950 -0.210 0.000 2.361 427 F HA 0.370 4.144 4.527 -1.255 0.000 0.364 427 F C 0.430 176.080 175.800 -0.251 0.000 1.117 427 F CA -1.293 56.586 58.000 -0.201 0.000 1.071 427 F CB 1.057 39.951 39.000 -0.178 0.000 1.188 427 F HN 0.450 nan 8.300 nan 0.000 0.464 428 D N 3.270 123.652 120.400 -0.030 0.000 2.359 428 D HA 0.324 4.207 4.640 -1.262 0.000 0.250 428 D C 0.298 176.460 176.300 -0.230 0.000 1.264 428 D CA 0.184 54.094 54.000 -0.151 0.000 0.911 428 D CB 0.984 41.729 40.800 -0.091 0.000 1.056 428 D HN 0.597 nan 8.370 nan 0.000 0.499 429 A N 4.634 127.141 122.820 -0.522 0.000 2.630 429 A HA 0.156 3.719 4.320 -1.262 0.000 0.290 429 A C 1.729 179.011 177.584 -0.503 0.000 1.267 429 A CA -0.390 51.093 52.037 -0.924 0.000 0.950 429 A CB 0.005 17.915 19.000 -1.816 0.000 1.144 429 A HN 0.541 nan 8.150 nan 0.000 0.527 430 R N 0.612 120.946 120.500 -0.276 0.000 2.189 430 R HA -0.120 3.463 4.340 -1.262 0.000 0.223 430 R C 0.975 177.218 176.300 -0.095 0.000 1.092 430 R CA 1.373 57.380 56.100 -0.156 0.000 0.989 430 R CB -0.057 30.202 30.300 -0.068 0.000 0.876 430 R HN 0.687 nan 8.270 nan 0.000 0.457 431 D N -0.356 120.016 120.400 -0.046 0.000 2.363 431 D HA -0.076 3.807 4.640 -1.262 0.000 0.226 431 D C 0.465 176.823 176.300 0.096 0.000 1.020 431 D CA -0.089 53.936 54.000 0.042 0.000 0.892 431 D CB -0.526 40.323 40.800 0.082 0.000 0.900 431 D HN 0.016 nan 8.370 nan 0.000 0.531 432 C N 0.804 120.142 119.300 0.064 0.000 2.689 432 C HA 0.450 4.153 4.460 -1.262 0.000 0.409 432 C C 1.794 176.923 174.990 0.233 0.000 1.293 432 C CA 0.853 59.980 59.018 0.182 0.000 2.136 432 C CB 0.198 28.048 27.740 0.183 0.000 2.719 432 C HN 0.596 nan 8.230 nan 0.000 0.644 433 T N -0.395 114.357 114.554 0.330 0.000 3.092 433 T HA 0.258 3.851 4.350 -1.262 0.000 0.273 433 T C 0.169 175.044 174.700 0.292 0.000 0.898 433 T CA 0.602 62.926 62.100 0.374 0.000 0.868 433 T CB -0.225 68.782 68.868 0.233 0.000 1.228 433 T HN 0.913 nan 8.240 nan 0.000 0.555 434 T N -1.597 113.117 114.554 0.267 0.000 2.865 434 T HA 0.816 4.409 4.350 -1.262 0.000 0.294 434 T C 1.417 176.222 174.700 0.175 0.000 1.119 434 T CA -0.217 61.995 62.100 0.186 0.000 1.007 434 T CB 1.366 70.350 68.868 0.193 0.000 1.225 434 T HN 0.114 nan 8.240 nan 0.000 0.515 435 A N -0.080 122.829 122.820 0.148 0.000 1.972 435 A HA -0.046 3.517 4.320 -1.262 0.000 0.219 435 A C 1.950 179.550 177.584 0.026 0.000 1.169 435 A CA 1.772 53.879 52.037 0.116 0.000 0.635 435 A CB -1.363 17.763 19.000 0.210 0.000 0.810 435 A HN 0.982 nan 8.150 nan 0.000 0.446 436 H N -0.886 118.283 119.070 0.165 0.000 2.395 436 H HA 0.050 5.294 4.556 1.147 0.000 0.299 436 H C 2.390 177.756 175.328 0.063 0.000 1.070 436 H CA 1.392 57.495 56.048 0.093 0.000 1.356 436 H CB -0.292 29.593 29.762 0.204 0.000 1.401 436 H HN 0.472 nan 8.280 nan 0.000 0.524 437 G N 0.161 109.105 108.800 0.240 0.000 2.418 437 G HA2 -0.270 2.933 3.960 -1.262 0.000 0.217 437 G HA3 -0.270 2.933 3.960 -1.262 0.000 0.217 437 G C 1.613 176.682 174.900 0.283 0.000 1.158 437 G CA 1.023 46.268 45.100 0.242 0.000 0.771 437 G HN 0.284 nan 8.290 nan 0.000 0.545 438 M N -0.546 119.157 119.600 0.171 0.000 2.117 438 M HA 0.053 3.776 4.480 -1.262 0.000 0.262 438 M C 2.306 178.639 176.300 0.055 0.000 1.065 438 M CA 1.222 56.564 55.300 0.069 0.000 1.114 438 M CB -0.395 32.024 32.600 -0.302 0.000 1.361 438 M HN 0.297 nan 8.290 nan 0.000 0.408 439 F N 1.431 121.177 119.950 -0.340 0.000 2.095 439 F HA -0.300 3.567 4.527 -1.100 0.000 0.298 439 F C 2.129 177.817 175.800 -0.186 0.000 1.104 439 F CA 2.030 59.739 58.000 -0.484 0.000 1.232 439 F CB -0.305 37.976 39.000 -1.198 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.330 118.250 118.700 -0.200 0.000 2.069 440 N HA -0.273 3.710 4.740 -1.262 0.000 0.191 440 N C 1.834 177.198 175.510 -0.244 0.000 1.031 440 N CA 2.169 55.067 53.050 -0.253 0.000 0.852 440 N CB -0.838 37.576 38.487 -0.122 0.000 1.018 440 N HN 0.492 nan 8.380 nan 0.000 0.423 441 Y N 0.377 120.629 120.300 -0.079 0.000 2.165 441 Y HA -0.061 3.727 4.550 -1.271 0.000 0.286 441 Y C 2.216 178.064 175.900 -0.087 0.000 1.155 441 Y CA 1.175 59.239 58.100 -0.061 0.000 1.164 441 Y CB -0.085 38.439 38.460 0.106 0.000 0.978 441 Y HN 0.133 nan 8.280 nan 0.000 0.513 442 I N -1.711 118.917 120.570 0.095 0.000 2.315 442 I HA -0.334 3.079 4.170 -1.262 0.000 0.248 442 I C 2.272 178.301 176.117 -0.145 0.000 1.117 442 I CA 0.750 62.043 61.300 -0.010 0.000 1.404 442 I CB -0.444 37.533 38.000 -0.038 0.000 1.071 442 I HN 0.317 nan 8.210 nan 0.000 0.419 443 C N 0.867 119.958 119.300 -0.347 0.000 2.429 443 C HA -0.141 3.562 4.460 -1.262 0.000 0.277 443 C C 2.612 177.499 174.990 -0.171 0.000 1.262 443 C CA 0.917 59.732 59.018 -0.339 0.000 1.733 443 C CB -1.370 26.049 27.740 -0.535 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.159 118.428 118.700 -0.189 0.000 2.166 444 N HA -0.136 3.847 4.740 -1.262 0.000 0.186 444 N C 1.438 176.880 175.510 -0.113 0.000 1.019 444 N CA 1.398 54.337 53.050 -0.185 0.000 0.856 444 N CB -0.818 37.480 38.487 -0.316 0.000 0.993 444 N HN 0.771 nan 8.380 nan 0.000 0.426 445 H N 0.221 119.178 119.070 -0.188 0.000 2.321 445 H HA 0.000 3.800 4.556 -1.261 0.000 0.300 445 H C 1.801 177.193 175.328 0.107 0.000 1.087 445 H CA 1.403 57.441 56.048 -0.017 0.000 1.319 445 H CB 0.136 29.925 29.762 0.044 0.000 1.379 445 H HN -0.100 nan 8.280 nan 0.000 0.501 446 V N 1.040 121.114 119.914 0.267 0.000 2.287 446 V HA -0.260 3.103 4.120 -1.262 0.000 0.248 446 V C 2.503 178.679 176.094 0.137 0.000 1.053 446 V CA 2.279 64.685 62.300 0.176 0.000 1.027 446 V CB -0.543 31.299 31.823 0.032 0.000 0.646 446 V HN 0.423 nan 8.190 nan 0.000 0.447 447 K N -0.867 119.584 120.400 0.085 0.000 2.025 447 K HA -0.231 3.332 4.320 -1.262 0.000 0.207 447 K C 2.287 178.932 176.600 0.076 0.000 1.049 447 K CA 1.854 58.175 56.287 0.056 0.000 0.933 447 K CB -0.383 32.129 32.500 0.020 0.000 0.714 447 K HN 0.499 nan 8.250 nan 0.000 0.438 448 Y N 0.744 121.067 120.300 0.039 0.000 2.128 448 Y HA -0.225 3.567 4.550 -1.264 0.000 0.284 448 Y C 1.952 177.921 175.900 0.114 0.000 1.154 448 Y CA 1.874 60.025 58.100 0.086 0.000 1.149 448 Y CB -0.396 38.158 38.460 0.156 0.000 0.976 448 Y HN 0.173 nan 8.280 nan 0.000 0.505 449 A N -0.930 122.004 122.820 0.189 0.000 1.929 449 A HA -0.116 3.447 4.320 -1.262 0.000 0.216 449 A C 2.203 179.823 177.584 0.060 0.000 1.176 449 A CA 1.987 54.106 52.037 0.137 0.000 0.628 449 A CB -1.237 17.939 19.000 0.292 0.000 0.816 449 A HN 0.499 nan 8.150 nan 0.000 0.444 450 T N 0.008 114.605 114.554 0.071 0.000 2.708 450 T HA -0.134 3.459 4.350 -1.262 0.000 0.266 450 T C 1.111 175.807 174.700 -0.007 0.000 1.037 450 T CA 1.369 63.502 62.100 0.055 0.000 1.146 450 T CB -0.441 68.461 68.868 0.057 0.000 0.865 450 T HN 0.639 nan 8.240 nan 0.000 0.435 451 N N 1.217 119.880 118.700 -0.062 0.000 2.714 451 N HA -0.235 3.748 4.740 -1.262 0.000 0.252 451 N C -0.279 175.196 175.510 -0.058 0.000 1.014 451 N CA 0.764 53.755 53.050 -0.099 0.000 0.735 451 N CB -1.482 36.903 38.487 -0.170 0.000 0.924 451 N HN 0.595 nan 8.380 nan 0.000 0.540 452 K N -2.649 117.730 120.400 -0.034 0.000 3.088 452 K HA -0.230 3.333 4.320 -1.262 0.000 0.273 452 K C 1.014 177.595 176.600 -0.032 0.000 1.111 452 K CA 1.000 57.270 56.287 -0.029 0.000 0.803 452 K CB -1.795 30.685 32.500 -0.033 0.000 1.226 452 K HN 0.955 nan 8.250 nan 0.000 0.485 453 G N 0.644 109.430 108.800 -0.022 0.000 2.238 453 G HA2 -0.313 2.890 3.960 -1.262 0.000 0.217 453 G HA3 -0.313 2.890 3.960 -1.262 0.000 0.217 453 G C -0.125 174.757 174.900 -0.031 0.000 0.996 453 G CA 0.143 45.230 45.100 -0.021 0.000 0.632 453 G HN 0.469 nan 8.290 nan 0.000 0.503 454 N N 1.444 120.113 118.700 -0.052 0.000 3.229 454 N HA 0.449 4.432 4.740 -1.262 0.000 0.275 454 N C 0.734 176.202 175.510 -0.070 0.000 1.225 454 N CA -0.557 52.443 53.050 -0.085 0.000 1.119 454 N CB -0.171 38.263 38.487 -0.088 0.000 1.392 454 N HN 0.329 nan 8.380 nan 0.000 0.520 455 L N 1.856 123.065 121.223 -0.023 0.000 2.543 455 L HA 0.052 3.635 4.340 -1.262 0.000 0.285 455 L C 0.636 177.597 176.870 0.153 0.000 1.236 455 L CA 0.603 55.503 54.840 0.101 0.000 0.871 455 L CB 0.163 42.387 42.059 0.276 0.000 1.121 455 L HN 0.385 nan 8.230 nan 0.000 0.501 456 R N 1.371 121.978 120.500 0.179 0.000 2.621 456 R HA 0.312 3.895 4.340 -1.262 0.000 0.292 456 R C -0.435 176.032 176.300 0.279 0.000 0.969 456 R CA -0.589 55.641 56.100 0.218 0.000 0.887 456 R CB 2.199 32.490 30.300 -0.014 0.000 1.180 456 R HN 0.778 nan 8.270 nan 0.000 0.450 457 S N 1.445 117.323 115.700 0.297 0.000 2.576 457 S HA 0.674 4.387 4.470 -1.262 0.000 0.276 457 S C -0.069 174.567 174.600 0.060 0.000 1.339 457 S CA -0.414 57.846 58.200 0.100 0.000 1.039 457 S CB 1.519 64.736 63.200 0.029 0.000 0.902 457 S HN 0.739 nan 8.310 nan 0.000 0.516 458 A N 2.260 125.055 122.820 -0.042 0.000 2.608 458 A HA 0.767 4.330 4.320 -1.262 0.000 0.292 458 A C -1.260 176.270 177.584 -0.089 0.000 1.066 458 A CA -0.812 51.118 52.037 -0.178 0.000 0.676 458 A CB 1.032 19.867 19.000 -0.274 0.000 1.277 458 A HN 1.306 nan 8.150 nan 0.000 0.413 459 I N 0.412 120.918 120.570 -0.106 0.000 2.656 459 I HA 0.653 4.066 4.170 -1.262 0.000 0.292 459 I C -1.153 175.021 176.117 0.096 0.000 1.144 459 I CA -0.124 61.259 61.300 0.139 0.000 1.038 459 I CB 2.396 40.452 38.000 0.093 0.000 1.244 459 I HN 0.609 nan 8.210 nan 0.000 0.420 460 T N 7.882 122.559 114.554 0.205 0.000 2.770 460 T HA 0.567 4.160 4.350 -1.262 0.000 0.283 460 T C -0.366 174.142 174.700 -0.321 0.000 0.988 460 T CA -0.223 61.858 62.100 -0.031 0.000 0.957 460 T CB 0.864 69.730 68.868 -0.004 0.000 0.930 460 T HN 0.301 nan 8.240 nan 0.000 0.443 461 I N 4.215 124.515 120.570 -0.451 0.000 2.328 461 I HA 0.402 3.815 4.170 -1.262 0.000 0.287 461 I C -0.409 175.372 176.117 -0.561 0.000 1.012 461 I CA -0.652 60.387 61.300 -0.434 0.000 1.195 461 I CB 0.639 38.362 38.000 -0.460 0.000 1.350 461 I HN 0.464 nan 8.210 nan 0.000 0.464 462 F N 6.595 126.437 119.950 -0.181 0.000 2.362 462 F HA 0.430 4.206 4.527 -1.252 0.000 0.311 462 F C -1.845 173.802 175.800 -0.255 0.000 1.161 462 F CA -2.321 55.474 58.000 -0.341 0.000 1.085 462 F CB -0.240 38.549 39.000 -0.352 0.000 1.311 462 F HN 0.227 nan 8.300 nan 0.000 0.524 463 P HA -0.037 nan 4.420 nan 0.000 0.263 463 P C -0.906 176.406 177.300 0.019 0.000 1.175 463 P CA 0.033 63.016 63.100 -0.195 0.000 0.761 463 P CB 0.173 31.619 31.700 -0.424 0.000 0.794 464 Q N 3.312 123.077 119.800 -0.058 0.000 2.535 464 Q HA 0.121 3.704 4.340 -1.262 0.000 0.228 464 Q C 0.178 176.067 176.000 -0.184 0.000 1.062 464 Q CA -0.478 55.064 55.803 -0.435 0.000 0.967 464 Q CB 0.682 28.879 28.738 -0.901 0.000 1.273 464 Q HN 0.329 nan 8.270 nan 0.000 0.554 465 R N -0.172 120.188 120.500 -0.233 0.000 2.594 465 R HA 0.060 3.643 4.340 -1.262 0.000 0.272 465 R C 0.242 176.482 176.300 -0.099 0.000 1.074 465 R CA 0.929 56.971 56.100 -0.096 0.000 1.105 465 R CB 0.579 30.816 30.300 -0.104 0.000 1.008 465 R HN 0.981 nan 8.270 nan 0.000 0.472 466 T N -1.584 112.945 114.554 -0.043 0.000 3.330 466 T HA 0.022 3.615 4.350 -1.262 0.000 0.240 466 T C 0.753 175.415 174.700 -0.063 0.000 0.988 466 T CA 0.252 62.313 62.100 -0.064 0.000 1.253 466 T CB 0.041 68.868 68.868 -0.068 0.000 1.163 466 T HN 0.745 nan 8.240 nan 0.000 0.382 467 D N 0.509 120.883 120.400 -0.045 0.000 2.520 467 D HA 0.268 4.151 4.640 -1.262 0.000 0.223 467 D C 1.567 177.878 176.300 0.018 0.000 1.186 467 D CA 0.658 54.640 54.000 -0.029 0.000 0.821 467 D CB 0.280 41.044 40.800 -0.060 0.000 1.072 467 D HN 0.796 nan 8.370 nan 0.000 0.518 468 G N 1.732 110.553 108.800 0.035 0.000 2.234 468 G HA2 -0.353 2.850 3.960 -1.262 0.000 0.260 468 G HA3 -0.353 2.850 3.960 -1.262 0.000 0.260 468 G C 1.089 176.034 174.900 0.075 0.000 0.987 468 G CA 0.520 45.644 45.100 0.041 0.000 0.625 468 G HN 0.421 nan 8.290 nan 0.000 0.532 469 K N -0.245 120.247 120.400 0.154 0.000 2.358 469 K HA 0.205 3.768 4.320 -1.262 0.000 0.197 469 K C 0.158 176.847 176.600 0.148 0.000 1.025 469 K CA 0.256 56.648 56.287 0.174 0.000 1.104 469 K CB 0.322 32.952 32.500 0.216 0.000 0.855 469 K HN 0.508 nan 8.250 nan 0.000 0.531 470 H N 0.427 119.480 119.070 -0.028 0.000 2.535 470 H HA 0.253 4.053 4.556 -1.260 0.000 0.232 470 H C -1.411 173.889 175.328 -0.047 0.000 1.405 470 H CA -0.974 55.040 56.048 -0.057 0.000 1.224 470 H CB 0.127 29.878 29.762 -0.017 0.000 1.763 470 H HN -0.043 nan 8.280 nan 0.000 0.529 471 D N 0.274 120.682 120.400 0.012 0.000 2.163 471 D HA 0.252 4.135 4.640 -1.262 0.000 0.248 471 D C -0.217 176.057 176.300 -0.043 0.000 1.035 471 D CA -0.332 53.701 54.000 0.055 0.000 0.872 471 D CB 1.047 41.875 40.800 0.047 0.000 1.183 471 D HN 0.081 nan 8.370 nan 0.000 0.445 472 F N 1.837 121.801 119.950 0.024 0.000 2.394 472 F HA 0.504 4.268 4.527 -1.272 0.000 0.340 472 F C 0.817 176.626 175.800 0.015 0.000 1.105 472 F CA -0.305 57.690 58.000 -0.009 0.000 1.124 472 F CB 0.905 39.898 39.000 -0.013 0.000 1.145 472 F HN -0.146 nan 8.300 nan 0.000 0.505 473 R N 1.687 122.277 120.500 0.149 0.000 2.604 473 R HA 0.483 4.066 4.340 -1.262 0.000 0.270 473 R C -1.820 174.607 176.300 0.212 0.000 1.052 473 R CA -0.898 55.302 56.100 0.166 0.000 0.902 473 R CB 2.032 32.424 30.300 0.152 0.000 1.233 473 R HN 0.377 nan 8.270 nan 0.000 0.455 474 V N 3.090 123.113 119.914 0.181 0.000 2.350 474 V HA 0.171 3.534 4.120 -1.262 0.000 0.276 474 V C 0.315 176.574 176.094 0.275 0.000 1.028 474 V CA -0.419 61.992 62.300 0.186 0.000 0.860 474 V CB 1.226 33.099 31.823 0.083 0.000 0.990 474 V HN 0.734 nan 8.190 nan 0.000 0.453 475 W N 2.463 123.803 121.300 0.068 0.000 2.519 475 W HA 0.025 3.943 4.660 -1.236 0.000 0.266 475 W C 1.044 177.503 176.519 -0.099 0.000 1.253 475 W CA -0.328 57.128 57.345 0.186 0.000 1.274 475 W CB -0.679 29.074 29.460 0.487 0.000 1.114 475 W HN 0.521 nan 8.180 nan 0.000 0.596 476 N N -0.175 118.482 118.700 -0.072 0.000 2.453 476 N HA 0.013 3.996 4.740 -1.262 0.000 0.253 476 N C 1.360 176.664 175.510 -0.343 0.000 1.252 476 N CA 0.886 53.597 53.050 -0.566 0.000 0.917 476 N CB 0.715 39.053 38.487 -0.249 0.000 1.117 476 N HN -0.119 nan 8.380 nan 0.000 0.442 477 S N 0.183 115.668 115.700 -0.359 0.000 2.425 477 S HA 0.033 3.746 4.470 -1.262 0.000 0.225 477 S C 0.300 174.801 174.600 -0.166 0.000 1.024 477 S CA 0.476 58.565 58.200 -0.185 0.000 0.951 477 S CB 0.129 63.267 63.200 -0.103 0.000 0.796 477 S HN 0.624 nan 8.310 nan 0.000 0.498 478 Q N -0.507 119.183 119.800 -0.184 0.000 2.389 478 Q HA 0.503 4.086 4.340 -1.262 0.000 0.277 478 Q C 0.194 176.066 176.000 -0.213 0.000 1.082 478 Q CA -0.507 55.185 55.803 -0.184 0.000 0.810 478 Q CB 2.105 30.777 28.738 -0.109 0.000 1.374 478 Q HN 0.112 nan 8.270 nan 0.000 0.422 479 L N 0.846 121.938 121.223 -0.218 0.000 2.042 479 L HA -0.072 3.511 4.340 -1.262 0.000 0.210 479 L C 0.538 177.270 176.870 -0.230 0.000 1.076 479 L CA 1.472 56.195 54.840 -0.196 0.000 0.749 479 L CB -0.060 41.874 42.059 -0.208 0.000 0.893 479 L HN 0.509 nan 8.230 nan 0.000 0.432 480 I N -0.301 120.056 120.570 -0.356 0.000 2.410 480 I HA 0.341 3.754 4.170 -1.262 0.000 0.286 480 I C -0.315 175.219 176.117 -0.971 0.000 1.009 480 I CA -0.294 60.648 61.300 -0.595 0.000 1.111 480 I CB 1.498 39.099 38.000 -0.665 0.000 1.262 480 I HN 0.064 nan 8.210 nan 0.000 0.443 481 R N 4.274 124.343 120.500 -0.718 0.000 2.739 481 R HA 0.508 4.091 4.340 -1.262 0.000 0.271 481 R C -1.607 174.475 176.300 -0.363 0.000 1.010 481 R CA -1.017 54.731 56.100 -0.586 0.000 0.897 481 R CB 2.572 32.763 30.300 -0.182 0.000 1.236 481 R HN 0.390 nan 8.270 nan 0.000 0.466 482 Y N 0.268 120.569 120.300 0.002 0.000 2.320 482 Y HA 0.442 4.235 4.550 -1.262 0.000 0.324 482 Y C 0.859 176.824 175.900 0.108 0.000 1.190 482 Y CA -0.838 57.332 58.100 0.116 0.000 1.215 482 Y CB 1.444 40.070 38.460 0.277 0.000 1.221 482 Y HN 0.603 nan 8.280 nan 0.000 0.486 483 A N 1.592 124.562 122.820 0.250 0.000 2.366 483 A HA 0.598 4.160 4.320 -1.262 0.000 0.249 483 A C 0.346 177.778 177.584 -0.254 0.000 1.084 483 A CA 0.198 52.205 52.037 -0.050 0.000 0.794 483 A CB -0.094 18.855 19.000 -0.084 0.000 1.034 483 A HN 0.887 nan 8.150 nan 0.000 0.491 484 G N 0.179 108.732 108.800 -0.413 0.000 2.683 484 G HA2 0.583 3.786 3.960 -1.262 0.000 0.299 484 G HA3 0.583 3.786 3.960 -1.262 0.000 0.299 484 G C -1.295 173.393 174.900 -0.354 0.000 1.432 484 G CA -0.294 44.626 45.100 -0.300 0.000 0.978 484 G HN 0.543 nan 8.290 nan 0.000 0.513 485 Y N 0.491 120.817 120.300 0.044 0.000 2.409 485 Y HA 0.502 4.294 4.550 -1.264 0.000 0.343 485 Y C 0.463 176.364 175.900 0.001 0.000 0.973 485 Y CA -1.319 56.797 58.100 0.026 0.000 1.064 485 Y CB 2.213 40.684 38.460 0.019 0.000 1.207 485 Y HN 0.266 nan 8.280 nan 0.000 0.452 486 K N 3.748 124.238 120.400 0.150 0.000 2.262 486 K HA 0.149 3.712 4.320 -1.262 0.000 0.288 486 K C -0.168 176.467 176.600 0.059 0.000 1.090 486 K CA -0.439 55.895 56.287 0.079 0.000 0.918 486 K CB 0.402 32.932 32.500 0.050 0.000 1.139 486 K HN 0.611 nan 8.250 nan 0.000 0.462 487 Q N 2.891 122.718 119.800 0.044 0.000 2.524 487 Q HA -0.011 3.572 4.340 -1.262 0.000 0.246 487 Q C -1.341 174.661 176.000 0.004 0.000 1.063 487 Q CA -0.950 54.861 55.803 0.013 0.000 0.945 487 Q CB 0.225 28.965 28.738 0.004 0.000 1.292 487 Q HN 0.434 nan 8.270 nan 0.000 0.518 488 P HA -0.127 nan 4.420 nan 0.000 0.225 488 P C 0.611 177.907 177.300 -0.007 0.000 1.156 488 P CA 0.844 63.938 63.100 -0.009 0.000 0.787 488 P CB 0.290 31.979 31.700 -0.017 0.000 0.802 489 D N 0.131 120.526 120.400 -0.008 0.000 2.384 489 D HA -0.082 3.801 4.640 -1.262 0.000 0.222 489 D C 1.686 177.985 176.300 -0.002 0.000 0.976 489 D CA 1.485 55.481 54.000 -0.007 0.000 0.915 489 D CB -0.606 40.188 40.800 -0.008 0.000 0.896 489 D HN 0.265 nan 8.370 nan 0.000 0.523 490 G N -0.390 108.411 108.800 0.002 0.000 2.299 490 G HA2 -0.332 2.871 3.960 -1.262 0.000 0.237 490 G HA3 -0.332 2.871 3.960 -1.262 0.000 0.237 490 G C 0.701 175.606 174.900 0.009 0.000 1.027 490 G CA 0.910 46.013 45.100 0.006 0.000 0.619 490 G HN 0.685 nan 8.290 nan 0.000 0.513 491 S N -0.348 115.356 115.700 0.006 0.000 2.602 491 S HA 0.624 4.337 4.470 -1.262 0.000 0.257 491 S C 0.168 174.774 174.600 0.011 0.000 1.250 491 S CA 0.964 59.168 58.200 0.006 0.000 0.986 491 S CB 1.194 64.395 63.200 0.001 0.000 1.040 491 S HN 0.808 nan 8.310 nan 0.000 0.562 492 T N 1.043 115.600 114.554 0.004 0.000 2.848 492 T HA 0.533 4.126 4.350 -1.262 0.000 0.285 492 T C -1.108 173.596 174.700 0.006 0.000 0.995 492 T CA -0.504 61.603 62.100 0.011 0.000 0.970 492 T CB 1.191 70.054 68.868 -0.009 0.000 0.976 492 T HN 0.577 nan 8.240 nan 0.000 0.441 493 L N 3.754 125.021 121.223 0.072 0.000 2.275 493 L HA 0.750 4.333 4.340 -1.262 0.000 0.288 493 L C 0.690 177.646 176.870 0.144 0.000 1.046 493 L CA 1.175 56.077 54.840 0.104 0.000 0.805 493 L CB -0.002 42.147 42.059 0.151 0.000 1.193 493 L HN 0.975 nan 8.230 nan 0.000 0.426 494 G N 3.920 112.715 108.800 -0.009 0.000 2.484 494 G HA2 -0.221 2.982 3.960 -1.262 0.000 0.225 494 G HA3 -0.221 2.982 3.960 -1.262 0.000 0.225 494 G C -0.772 173.938 174.900 -0.316 0.000 1.250 494 G CA -0.004 45.060 45.100 -0.061 0.000 0.926 494 G HN 0.815 nan 8.290 nan 0.000 0.581 495 D N 1.609 121.952 120.400 -0.095 0.000 2.396 495 D HA 0.528 4.411 4.640 -1.262 0.000 0.225 495 D C -1.034 175.257 176.300 -0.016 0.000 1.121 495 D CA -1.834 52.126 54.000 -0.066 0.000 0.853 495 D CB 1.421 42.465 40.800 0.407 0.000 1.043 495 D HN -0.025 nan 8.370 nan 0.000 0.500 496 P HA -0.134 nan 4.420 nan 0.000 0.217 496 P C 0.971 178.305 177.300 0.056 0.000 1.148 496 P CA 1.120 64.219 63.100 -0.002 0.000 0.828 496 P CB 0.277 31.971 31.700 -0.011 0.000 0.783 497 A N -0.535 122.347 122.820 0.102 0.000 2.019 497 A HA -0.156 3.407 4.320 -1.262 0.000 0.219 497 A C 1.735 179.399 177.584 0.133 0.000 1.164 497 A CA 1.537 53.652 52.037 0.129 0.000 0.644 497 A CB -0.853 18.250 19.000 0.172 0.000 0.805 497 A HN 0.190 nan 8.150 nan 0.000 0.449 498 N N -0.683 118.094 118.700 0.127 0.000 2.187 498 N HA 0.112 4.095 4.740 -1.262 0.000 0.212 498 N C 1.193 176.748 175.510 0.075 0.000 1.152 498 N CA 0.292 53.424 53.050 0.136 0.000 0.872 498 N CB 0.574 39.158 38.487 0.162 0.000 1.025 498 N HN 0.173 nan 8.380 nan 0.000 0.514 499 V N 1.793 121.728 119.914 0.035 0.000 2.277 499 V HA -0.349 3.014 4.120 -1.262 0.000 0.253 499 V C 2.683 178.771 176.094 -0.011 0.000 1.067 499 V CA 2.165 64.462 62.300 -0.004 0.000 1.047 499 V CB -0.403 31.429 31.823 0.015 0.000 0.649 499 V HN 0.414 nan 8.190 nan 0.000 0.447 500 Q N -0.716 119.088 119.800 0.006 0.000 1.917 500 Q HA -0.264 3.319 4.340 -1.262 0.000 0.205 500 Q C 2.201 178.114 176.000 -0.145 0.000 0.988 500 Q CA 2.447 58.215 55.803 -0.058 0.000 0.851 500 Q CB -0.454 28.263 28.738 -0.034 0.000 0.916 500 Q HN 0.529 nan 8.270 nan 0.000 0.424 501 F N 1.495 121.267 119.950 -0.296 0.000 2.141 501 F HA -0.295 3.471 4.527 -1.269 0.000 0.300 501 F C 2.042 177.725 175.800 -0.195 0.000 1.079 501 F CA 2.216 59.999 58.000 -0.362 0.000 1.264 501 F CB -0.688 38.198 39.000 -0.191 0.000 1.011 501 F HN 0.173 nan 8.300 nan 0.000 0.487 502 T N 0.266 114.734 114.554 -0.144 0.000 2.652 502 T HA -0.243 3.350 4.350 -1.262 0.000 0.267 502 T C 1.713 176.329 174.700 -0.141 0.000 1.039 502 T CA 1.886 63.886 62.100 -0.168 0.000 1.153 502 T CB -0.425 68.365 68.868 -0.129 0.000 0.863 502 T HN 0.441 nan 8.240 nan 0.000 0.428 503 E N 0.729 120.863 120.200 -0.110 0.000 2.097 503 E HA -0.124 3.469 4.350 -1.262 0.000 0.196 503 E C 2.203 178.719 176.600 -0.139 0.000 1.000 503 E CA 1.118 57.472 56.400 -0.076 0.000 0.804 503 E CB -0.398 29.260 29.700 -0.070 0.000 0.740 503 E HN 0.489 nan 8.360 nan 0.000 0.454 504 I N 0.757 121.172 120.570 -0.259 0.000 2.454 504 I HA -0.285 3.128 4.170 -1.262 0.000 0.254 504 I C 2.226 178.192 176.117 -0.252 0.000 1.156 504 I CA 0.600 61.749 61.300 -0.252 0.000 1.433 504 I CB -0.274 37.549 38.000 -0.294 0.000 1.082 504 I HN 0.283 nan 8.210 nan 0.000 0.432 505 C N 0.443 119.536 119.300 -0.344 0.000 2.544 505 C HA 0.011 3.714 4.460 -1.262 0.000 0.280 505 C C 2.663 177.681 174.990 0.047 0.000 1.295 505 C CA -0.046 58.825 59.018 -0.245 0.000 1.702 505 C CB -0.571 26.886 27.740 -0.472 0.000 2.090 505 C HN 0.392 nan 8.230 nan 0.000 0.493 506 I N 1.358 122.032 120.570 0.172 0.000 2.315 506 I HA -0.280 3.133 4.170 -1.262 0.000 0.251 506 I C 2.893 179.037 176.117 0.046 0.000 1.125 506 I CA 1.500 62.918 61.300 0.197 0.000 1.392 506 I CB -0.587 37.515 38.000 0.171 0.000 1.065 506 I HN 0.508 nan 8.210 nan 0.000 0.424 507 Q N 0.827 120.614 119.800 -0.021 0.000 2.084 507 Q HA -0.233 3.350 4.340 -1.262 0.000 0.202 507 Q C 1.863 177.809 176.000 -0.089 0.000 0.978 507 Q CA 1.412 57.170 55.803 -0.075 0.000 0.844 507 Q CB -0.100 28.566 28.738 -0.120 0.000 0.898 507 Q HN 0.489 nan 8.270 nan 0.000 0.426 508 Q N -0.794 118.957 119.800 -0.083 0.000 2.515 508 Q HA 0.018 3.601 4.340 -1.262 0.000 0.212 508 Q C 0.886 176.860 176.000 -0.042 0.000 0.970 508 Q CA 0.987 56.738 55.803 -0.086 0.000 0.941 508 Q CB 0.278 28.961 28.738 -0.091 0.000 0.998 508 Q HN 0.664 nan 8.270 nan 0.000 0.518 509 G N -0.313 108.483 108.800 -0.008 0.000 2.201 509 G HA2 -0.222 2.981 3.960 -1.262 0.000 0.212 509 G HA3 -0.222 2.981 3.960 -1.262 0.000 0.212 509 G C -0.405 174.525 174.900 0.050 0.000 0.994 509 G CA -0.207 44.890 45.100 -0.004 0.000 0.644 509 G HN 0.345 nan 8.290 nan 0.000 0.508 510 W N 3.573 124.821 121.300 -0.088 0.000 2.489 510 W HA 0.513 4.413 4.660 -1.266 0.000 0.327 510 W C 0.746 177.246 176.519 -0.031 0.000 1.436 510 W CA -0.297 57.010 57.345 -0.063 0.000 1.315 510 W CB 0.375 29.795 29.460 -0.066 0.000 1.373 510 W HN 0.185 nan 8.180 nan 0.000 0.557 511 K N 6.059 126.169 120.400 -0.482 0.000 2.262 511 K HA 0.448 4.011 4.320 -1.262 0.000 0.288 511 K C -0.210 175.826 176.600 -0.939 0.000 1.090 511 K CA -0.254 55.726 56.287 -0.511 0.000 0.918 511 K CB -0.053 32.273 32.500 -0.291 0.000 1.139 511 K HN 0.491 nan 8.250 nan 0.000 0.462 512 A N 5.741 128.000 122.820 -0.935 0.000 2.320 512 A HA 0.309 3.872 4.320 -1.262 0.000 0.287 512 A C -1.849 175.437 177.584 -0.497 0.000 1.181 512 A CA -1.455 49.975 52.037 -1.011 0.000 0.831 512 A CB 0.462 19.114 19.000 -0.580 0.000 1.102 512 A HN 0.684 nan 8.150 nan 0.000 0.513 513 P HA -0.062 nan 4.420 nan 0.000 0.230 513 P C -0.105 177.063 177.300 -0.220 0.000 1.158 513 P CA 0.258 63.249 63.100 -0.181 0.000 0.769 513 P CB -0.011 31.663 31.700 -0.043 0.000 0.807 514 R N -1.095 119.183 120.500 -0.370 0.000 3.188 514 R HA -0.130 3.453 4.340 -1.262 0.000 0.247 514 R C 0.725 176.843 176.300 -0.304 0.000 0.918 514 R CA 0.280 55.884 56.100 -0.826 0.000 0.629 514 R CB -2.349 27.457 30.300 -0.822 0.000 1.087 514 R HN 0.322 nan 8.270 nan 0.000 0.462 515 G N -0.599 108.208 108.800 0.011 0.000 2.753 515 G HA2 0.384 3.587 3.960 -1.262 0.000 0.285 515 G HA3 0.384 3.587 3.960 -1.262 0.000 0.285 515 G C 0.366 175.316 174.900 0.084 0.000 1.344 515 G CA -0.567 44.560 45.100 0.045 0.000 1.050 515 G HN 0.226 nan 8.290 nan 0.000 0.532 516 R N -1.366 119.102 120.500 -0.054 0.000 2.057 516 R HA 0.078 3.661 4.340 -1.262 0.000 0.229 516 R C 0.081 176.059 176.300 -0.537 0.000 1.136 516 R CA 0.962 56.863 56.100 -0.332 0.000 0.952 516 R CB -0.189 29.785 30.300 -0.543 0.000 0.848 516 R HN 0.364 nan 8.270 nan 0.000 0.430 517 F N 1.461 121.384 119.950 -0.045 0.000 2.366 517 F HA 0.297 4.066 4.527 -1.264 0.000 0.357 517 F C -1.077 174.617 175.800 -0.177 0.000 1.107 517 F CA -1.098 56.596 58.000 -0.511 0.000 1.208 517 F CB 1.107 39.517 39.000 -0.983 0.000 1.464 517 F HN -0.205 nan 8.300 nan 0.000 0.501 518 D N 2.159 122.735 120.400 0.293 0.000 2.392 518 D HA 0.228 4.111 4.640 -1.262 0.000 0.228 518 D C -0.027 176.604 176.300 0.551 0.000 1.074 518 D CA -0.247 54.018 54.000 0.442 0.000 0.838 518 D CB 2.274 43.379 40.800 0.507 0.000 1.067 518 D HN 0.048 nan 8.370 nan 0.000 0.511 519 V N 3.631 123.832 119.914 0.478 0.000 2.509 519 V HA -0.071 3.292 4.120 -1.262 0.000 0.297 519 V C 1.202 177.387 176.094 0.153 0.000 1.014 519 V CA 0.038 62.490 62.300 0.254 0.000 1.127 519 V CB -0.223 31.688 31.823 0.147 0.000 0.925 519 V HN 0.378 nan 8.190 nan 0.000 0.480 520 L N 8.117 129.325 121.223 -0.024 0.000 2.476 520 L HA 0.304 3.887 4.340 -1.262 0.000 0.264 520 L C -1.707 174.979 176.870 -0.306 0.000 1.224 520 L CA -1.156 53.516 54.840 -0.281 0.000 0.821 520 L CB 0.597 42.573 42.059 -0.138 0.000 1.101 520 L HN 0.496 nan 8.230 nan 0.000 0.488 521 P HA 0.294 nan 4.420 nan 0.000 0.290 521 P C -1.170 176.075 177.300 -0.093 0.000 1.283 521 P CA -0.648 62.245 63.100 -0.345 0.000 0.869 521 P CB 1.327 32.620 31.700 -0.679 0.000 1.100 522 L N 2.223 123.480 121.223 0.057 0.000 2.397 522 L HA 0.311 3.894 4.340 -1.262 0.000 0.271 522 L C 0.775 177.750 176.870 0.175 0.000 1.148 522 L CA -0.351 54.584 54.840 0.159 0.000 0.825 522 L CB 0.264 42.459 42.059 0.227 0.000 1.117 522 L HN 0.274 nan 8.230 nan 0.000 0.456 523 L N 5.359 126.709 121.223 0.212 0.000 2.366 523 L HA 0.458 4.041 4.340 -1.262 0.000 0.266 523 L C -0.894 175.997 176.870 0.036 0.000 1.010 523 L CA -0.376 54.521 54.840 0.094 0.000 0.879 523 L CB 0.817 42.983 42.059 0.178 0.000 1.228 523 L HN 0.537 nan 8.230 nan 0.000 0.439 524 L N 3.883 125.128 121.223 0.035 0.000 2.309 524 L HA 0.474 4.057 4.340 -1.262 0.000 0.282 524 L C -0.172 176.614 176.870 -0.140 0.000 1.036 524 L CA -0.340 54.491 54.840 -0.015 0.000 0.806 524 L CB 1.802 43.870 42.059 0.016 0.000 1.220 524 L HN 0.550 nan 8.230 nan 0.000 0.429 525 Q N 2.776 122.491 119.800 -0.142 0.000 2.341 525 Q HA 0.672 4.255 4.340 -1.262 0.000 0.268 525 Q C -1.379 174.469 176.000 -0.253 0.000 1.013 525 Q CA -0.580 55.094 55.803 -0.214 0.000 0.798 525 Q CB 1.996 30.660 28.738 -0.124 0.000 1.253 525 Q HN 0.783 nan 8.270 nan 0.000 0.457 526 A N 4.053 126.658 122.820 -0.359 0.000 2.342 526 A HA 0.378 3.941 4.320 -1.262 0.000 0.323 526 A C 0.255 177.303 177.584 -0.894 0.000 1.125 526 A CA -0.307 51.290 52.037 -0.734 0.000 0.785 526 A CB 0.771 19.616 19.000 -0.259 0.000 1.221 526 A HN 1.145 nan 8.150 nan 0.000 0.463 527 N N 0.700 118.407 118.700 -1.654 0.000 2.732 527 N HA -0.289 3.694 4.740 -1.262 0.000 0.250 527 N C 1.029 176.270 175.510 -0.449 0.000 1.097 527 N CA 1.567 54.149 53.050 -0.779 0.000 0.812 527 N CB -0.535 37.749 38.487 -0.337 0.000 1.148 527 N HN 2.157 nan 8.380 nan 0.000 0.572 528 G N -1.520 107.028 108.800 -0.421 0.000 2.232 528 G HA2 -0.260 2.943 3.960 -1.262 0.000 0.226 528 G HA3 -0.260 2.943 3.960 -1.262 0.000 0.226 528 G C 0.134 174.900 174.900 -0.224 0.000 0.996 528 G CA 0.238 45.171 45.100 -0.279 0.000 0.626 528 G HN 0.454 nan 8.290 nan 0.000 0.509 529 N N 1.562 120.109 118.700 -0.254 0.000 2.260 529 N HA 0.282 4.265 4.740 -1.262 0.000 0.230 529 N C -0.198 175.199 175.510 -0.187 0.000 1.323 529 N CA 0.292 53.239 53.050 -0.172 0.000 0.897 529 N CB 0.169 38.561 38.487 -0.159 0.000 1.146 529 N HN 0.286 nan 8.380 nan 0.000 0.460 530 D N 0.678 120.992 120.400 -0.144 0.000 2.362 530 D HA 0.209 4.092 4.640 -1.262 0.000 0.242 530 D C -1.845 174.189 176.300 -0.444 0.000 1.132 530 D CA -0.677 53.126 54.000 -0.328 0.000 0.907 530 D CB 0.059 40.785 40.800 -0.123 0.000 1.195 530 D HN 0.292 nan 8.370 nan 0.000 0.429 531 P HA 0.180 nan 4.420 nan 0.000 0.274 531 P C -0.791 176.300 177.300 -0.349 0.000 1.237 531 P CA -0.325 62.392 63.100 -0.638 0.000 0.793 531 P CB 1.194 32.129 31.700 -1.274 0.000 0.977 532 E N 0.449 120.506 120.200 -0.238 0.000 2.336 532 E HA 0.501 4.094 4.350 -1.262 0.000 0.267 532 E C -0.568 175.856 176.600 -0.292 0.000 0.906 532 E CA -0.992 55.260 56.400 -0.246 0.000 0.781 532 E CB 1.764 31.310 29.700 -0.258 0.000 1.261 532 E HN 0.347 nan 8.360 nan 0.000 0.436 533 L N 1.636 122.570 121.223 -0.482 0.000 2.360 533 L HA 0.586 4.169 4.340 -1.262 0.000 0.271 533 L C -0.867 175.490 176.870 -0.854 0.000 1.057 533 L CA -0.512 54.075 54.840 -0.422 0.000 0.803 533 L CB 0.422 42.315 42.059 -0.275 0.000 1.207 533 L HN 0.498 nan 8.230 nan 0.000 0.445 534 F N -0.091 119.712 119.950 -0.245 0.000 2.622 534 F HA 0.242 3.227 4.527 -2.570 0.000 0.318 534 F C -0.207 175.480 175.800 -0.189 0.000 1.135 534 F CA -0.591 57.172 58.000 -0.396 0.000 1.015 534 F CB 1.698 40.230 39.000 -0.781 0.000 1.275 534 F HN 0.362 nan 8.300 nan 0.000 0.457 535 Q N 3.789 123.614 119.800 0.042 0.000 2.267 535 Q HA 0.566 4.149 4.340 -1.262 0.000 0.255 535 Q C -0.817 175.353 176.000 0.284 0.000 0.923 535 Q CA -0.468 55.424 55.803 0.148 0.000 0.925 535 Q CB 1.140 29.970 28.738 0.154 0.000 1.195 535 Q HN 0.717 nan 8.270 nan 0.000 0.417 536 I N 6.184 126.920 120.570 0.277 0.000 2.441 536 I HA 0.174 3.587 4.170 -1.262 0.000 0.287 536 I C -1.970 174.270 176.117 0.204 0.000 1.049 536 I CA -2.245 59.226 61.300 0.285 0.000 1.381 536 I CB 0.995 39.078 38.000 0.139 0.000 1.409 536 I HN 0.503 nan 8.210 nan 0.000 0.523 537 P HA 0.015 nan 4.420 nan 0.000 0.257 537 P C -2.016 175.344 177.300 0.099 0.000 1.189 537 P CA -0.694 62.490 63.100 0.140 0.000 0.780 537 P CB 0.078 31.846 31.700 0.114 0.000 0.772 538 P HA -0.252 nan 4.420 nan 0.000 0.218 538 P C 1.326 178.667 177.300 0.067 0.000 1.150 538 P CA 1.400 64.553 63.100 0.088 0.000 0.841 538 P CB -0.187 31.569 31.700 0.092 0.000 0.784 539 E N -0.307 119.929 120.200 0.060 0.000 2.418 539 E HA -0.103 3.490 4.350 -1.262 0.000 0.197 539 E C 1.544 178.166 176.600 0.036 0.000 1.026 539 E CA 0.884 57.310 56.400 0.044 0.000 0.862 539 E CB -0.893 28.830 29.700 0.039 0.000 0.799 539 E HN 0.341 nan 8.360 nan 0.000 0.518 540 L N 0.886 122.133 121.223 0.040 0.000 2.554 540 L HA 0.157 3.740 4.340 -1.262 0.000 0.225 540 L C 0.501 177.391 176.870 0.032 0.000 1.104 540 L CA -0.078 54.779 54.840 0.029 0.000 0.866 540 L CB 0.694 42.762 42.059 0.016 0.000 1.047 540 L HN -0.120 nan 8.230 nan 0.000 0.468 541 V N 2.291 122.229 119.914 0.040 0.000 2.288 541 V HA 0.146 3.509 4.120 -1.262 0.000 0.266 541 V C -0.022 176.104 176.094 0.053 0.000 1.048 541 V CA -0.512 61.813 62.300 0.041 0.000 0.842 541 V CB 1.349 33.195 31.823 0.039 0.000 1.064 541 V HN 0.059 nan 8.190 nan 0.000 0.472 542 L N 5.969 127.224 121.223 0.054 0.000 2.369 542 L HA 0.415 3.998 4.340 -1.262 0.000 0.279 542 L C 0.198 177.093 176.870 0.042 0.000 1.108 542 L CA 0.788 55.648 54.840 0.034 0.000 0.852 542 L CB 0.182 42.254 42.059 0.021 0.000 1.169 542 L HN 0.637 nan 8.230 nan 0.000 0.452 543 E N 3.261 123.472 120.200 0.019 0.000 2.235 543 E HA 0.641 4.234 4.350 -1.262 0.000 0.265 543 E C -1.364 175.181 176.600 -0.092 0.000 0.940 543 E CA -1.028 55.386 56.400 0.023 0.000 0.819 543 E CB 2.443 32.200 29.700 0.096 0.000 1.206 543 E HN 0.399 nan 8.360 nan 0.000 0.409 544 V N 3.155 122.985 119.914 -0.140 0.000 2.531 544 V HA 0.334 3.697 4.120 -1.262 0.000 0.301 544 V C -2.356 173.697 176.094 -0.067 0.000 1.034 544 V CA -1.834 60.327 62.300 -0.232 0.000 0.865 544 V CB 1.736 33.159 31.823 -0.667 0.000 0.995 544 V HN 0.569 nan 8.190 nan 0.000 0.424 545 P HA 0.319 nan 4.420 nan 0.000 0.282 545 P C -0.872 176.471 177.300 0.072 0.000 1.262 545 P CA -0.229 62.880 63.100 0.016 0.000 0.773 545 P CB 1.127 32.837 31.700 0.017 0.000 0.879 546 I N 5.146 125.800 120.570 0.140 0.000 2.337 546 I HA 0.265 3.678 4.170 -1.262 0.000 0.291 546 I C 1.286 177.586 176.117 0.305 0.000 1.046 546 I CA -0.134 61.306 61.300 0.234 0.000 1.324 546 I CB -0.165 38.047 38.000 0.353 0.000 1.409 546 I HN 0.430 nan 8.210 nan 0.000 0.494 547 R N 5.224 125.850 120.500 0.210 0.000 2.912 547 R HA 0.537 4.120 4.340 -1.262 0.000 0.262 547 R C -1.111 175.159 176.300 -0.051 0.000 1.057 547 R CA -0.727 55.505 56.100 0.221 0.000 0.981 547 R CB 2.107 32.527 30.300 0.200 0.000 1.201 547 R HN 0.518 nan 8.270 nan 0.000 0.484 548 H N 0.775 119.692 119.070 -0.255 0.000 2.469 548 H HA 0.351 4.150 4.556 -1.262 0.000 0.342 548 H C -1.955 173.004 175.328 -0.615 0.000 1.115 548 H CA -2.059 53.643 56.048 -0.578 0.000 1.204 548 H CB 2.409 31.740 29.762 -0.717 0.000 1.492 548 H HN 0.290 nan 8.280 nan 0.000 0.499 549 P HA 0.032 nan 4.420 nan 0.000 0.244 549 P C 0.580 177.637 177.300 -0.406 0.000 1.211 549 P CA 0.956 63.449 63.100 -1.013 0.000 0.760 549 P CB 0.362 31.332 31.700 -1.216 0.000 0.961 550 K N -2.105 118.187 120.400 -0.179 0.000 2.648 550 K HA 0.154 3.717 4.320 -1.262 0.000 0.194 550 K C -0.282 176.281 176.600 -0.062 0.000 1.721 550 K CA -0.032 56.139 56.287 -0.195 0.000 1.183 550 K CB 0.496 32.797 32.500 -0.331 0.000 1.618 550 K HN -0.044 nan 8.250 nan 0.000 0.595 551 F N 2.963 122.699 119.950 -0.357 0.000 2.359 551 F HA 0.214 3.984 4.527 -1.262 0.000 0.355 551 F C 0.411 175.876 175.800 -0.557 0.000 1.132 551 F CA -1.052 56.549 58.000 -0.666 0.000 1.246 551 F CB 0.879 39.060 39.000 -1.365 0.000 1.569 551 F HN -0.009 nan 8.300 nan 0.000 0.561 552 D N 2.314 122.697 120.400 -0.027 0.000 2.280 552 D HA -0.215 3.668 4.640 -1.262 0.000 0.206 552 D C 1.963 178.316 176.300 0.088 0.000 0.988 552 D CA 1.311 55.340 54.000 0.048 0.000 0.886 552 D CB -0.003 40.863 40.800 0.110 0.000 0.914 552 D HN 0.708 nan 8.370 nan 0.000 0.473 553 W N 0.026 121.434 121.300 0.180 0.000 2.584 553 W HA -0.020 3.883 4.660 -1.262 0.000 0.264 553 W C 1.735 178.342 176.519 0.146 0.000 1.264 553 W CA -0.406 57.010 57.345 0.117 0.000 1.306 553 W CB -1.305 28.180 29.460 0.042 0.000 1.110 553 W HN -0.167 nan 8.180 nan 0.000 0.606 554 F N 3.938 123.585 119.950 -0.505 0.000 2.087 554 F HA -0.330 3.439 4.527 -1.262 0.000 0.299 554 F C 2.785 178.594 175.800 0.015 0.000 1.100 554 F CA 3.651 61.441 58.000 -0.350 0.000 1.226 554 F CB -0.304 38.468 39.000 -0.380 0.000 0.983 554 F HN -0.125 nan 8.300 nan 0.000 0.479 555 K N -0.368 120.178 120.400 0.243 0.000 2.160 555 K HA -0.241 3.322 4.320 -1.262 0.000 0.206 555 K C 1.569 178.245 176.600 0.125 0.000 1.047 555 K CA 1.957 58.363 56.287 0.199 0.000 0.930 555 K CB -0.794 31.804 32.500 0.164 0.000 0.720 555 K HN 0.241 nan 8.250 nan 0.000 0.450 556 D N 1.509 121.990 120.400 0.136 0.000 2.182 556 D HA -0.135 3.748 4.640 -1.262 0.000 0.201 556 D C 2.000 178.347 176.300 0.078 0.000 0.986 556 D CA 0.991 55.062 54.000 0.119 0.000 0.847 556 D CB -0.170 40.725 40.800 0.158 0.000 0.942 556 D HN 0.278 nan 8.370 nan 0.000 0.467 557 L N 0.173 121.410 121.223 0.024 0.000 2.189 557 L HA -0.151 3.432 4.340 -1.262 0.000 0.214 557 L C 1.443 178.333 176.870 0.033 0.000 1.097 557 L CA 1.068 55.886 54.840 -0.036 0.000 0.764 557 L CB -0.670 41.231 42.059 -0.263 0.000 0.900 557 L HN 0.153 nan 8.230 nan 0.000 0.436 558 G N 0.544 109.383 108.800 0.066 0.000 2.289 558 G HA2 -0.258 2.945 3.960 -1.262 0.000 0.280 558 G HA3 -0.258 2.945 3.960 -1.262 0.000 0.280 558 G C -0.254 174.761 174.900 0.191 0.000 1.089 558 G CA -0.113 45.062 45.100 0.125 0.000 0.939 558 G HN 0.224 nan 8.290 nan 0.000 0.499 559 L N -0.652 120.614 121.223 0.071 0.000 2.333 559 L HA 0.893 4.476 4.340 -1.262 0.000 0.269 559 L C 0.399 177.122 176.870 -0.247 0.000 1.010 559 L CA -1.028 53.755 54.840 -0.096 0.000 0.818 559 L CB 2.251 44.245 42.059 -0.109 0.000 1.306 559 L HN 0.507 nan 8.230 nan 0.000 0.430 560 K N 0.448 120.447 120.400 -0.669 0.000 2.579 560 K HA 0.512 4.075 4.320 -1.262 0.000 0.284 560 K C -2.084 174.508 176.600 -0.014 0.000 0.990 560 K CA -1.010 55.116 56.287 -0.268 0.000 0.880 560 K CB 2.524 34.856 32.500 -0.280 0.000 1.488 560 K HN 0.575 nan 8.250 nan 0.000 0.425 561 W N 2.354 123.667 121.300 0.021 0.000 3.083 561 W HA 0.374 4.280 4.660 -1.256 0.000 0.333 561 W C -1.238 175.390 176.519 0.182 0.000 1.217 561 W CA -0.893 56.541 57.345 0.150 0.000 1.170 561 W CB 1.796 31.204 29.460 -0.087 0.000 1.437 561 W HN 0.722 nan 8.180 nan 0.000 0.557 562 Y N 0.233 120.412 120.300 -0.200 0.000 2.307 562 Y HA 0.560 4.357 4.550 -1.256 0.000 0.324 562 Y C 0.988 177.080 175.900 0.320 0.000 1.238 562 Y CA 0.020 58.096 58.100 -0.040 0.000 1.280 562 Y CB 0.425 38.724 38.460 -0.268 0.000 1.248 562 Y HN 0.440 nan 8.280 nan 0.000 0.508 563 G N 1.534 110.551 108.800 0.360 0.000 2.683 563 G HA2 0.016 3.219 3.960 -1.262 0.000 0.213 563 G HA3 0.016 3.219 3.960 -1.262 0.000 0.213 563 G C -0.323 174.889 174.900 0.520 0.000 1.142 563 G CA -0.029 45.358 45.100 0.477 0.000 0.793 563 G HN 0.538 nan 8.290 nan 0.000 0.534 564 L N 2.604 124.095 121.223 0.447 0.000 2.283 564 L HA 0.466 4.049 4.340 -1.262 0.000 0.281 564 L C -2.316 174.708 176.870 0.257 0.000 1.033 564 L CA -2.558 52.458 54.840 0.294 0.000 0.848 564 L CB 1.636 43.809 42.059 0.191 0.000 1.226 564 L HN -0.183 nan 8.230 nan 0.000 0.429 565 P HA 0.309 nan 4.420 nan 0.000 0.287 565 P C -1.275 175.935 177.300 -0.149 0.000 1.307 565 P CA -0.318 62.656 63.100 -0.211 0.000 0.777 565 P CB 1.427 32.569 31.700 -0.930 0.000 0.883 566 A N 4.570 127.312 122.820 -0.130 0.000 2.815 566 A HA 0.338 3.901 4.320 -1.262 0.000 0.318 566 A C -0.132 177.220 177.584 -0.388 0.000 1.186 566 A CA -0.643 51.242 52.037 -0.253 0.000 0.754 566 A CB 0.439 19.314 19.000 -0.210 0.000 1.151 566 A HN 0.296 nan 8.150 nan 0.000 0.452 567 V N 2.611 122.162 119.914 -0.605 0.000 2.539 567 V HA 0.059 3.422 4.120 -1.262 0.000 0.300 567 V C 1.336 176.998 176.094 -0.720 0.000 1.019 567 V CA 1.659 63.544 62.300 -0.692 0.000 1.160 567 V CB 0.573 31.808 31.823 -0.979 0.000 0.901 567 V HN 1.054 nan 8.190 nan 0.000 0.481 568 S N 1.904 117.375 115.700 -0.382 0.000 2.666 568 S HA 0.052 3.765 4.470 -1.262 0.000 0.239 568 S C 0.848 175.375 174.600 -0.122 0.000 1.031 568 S CA 0.053 58.106 58.200 -0.245 0.000 1.015 568 S CB -0.314 62.782 63.200 -0.172 0.000 0.981 568 S HN 0.913 nan 8.310 nan 0.000 0.547 569 N N 0.551 119.180 118.700 -0.119 0.000 2.235 569 N HA 0.283 4.266 4.740 -1.262 0.000 0.209 569 N C 0.250 175.764 175.510 0.007 0.000 1.122 569 N CA -0.426 52.586 53.050 -0.063 0.000 0.845 569 N CB 0.075 38.504 38.487 -0.097 0.000 1.004 569 N HN 0.293 nan 8.380 nan 0.000 0.499 570 M N 1.096 120.727 119.600 0.051 0.000 2.371 570 M HA 0.355 4.078 4.480 -1.262 0.000 0.301 570 M C -0.638 175.779 176.300 0.195 0.000 1.173 570 M CA -0.793 54.600 55.300 0.154 0.000 1.020 570 M CB 2.101 34.839 32.600 0.230 0.000 1.490 570 M HN 0.095 nan 8.290 nan 0.000 0.485 571 L N 2.278 123.617 121.223 0.195 0.000 2.333 571 L HA 0.534 4.117 4.340 -1.262 0.000 0.280 571 L C -1.547 175.418 176.870 0.159 0.000 1.004 571 L CA -0.977 53.961 54.840 0.163 0.000 0.820 571 L CB 1.429 43.538 42.059 0.084 0.000 1.247 571 L HN 0.559 nan 8.230 nan 0.000 0.416 572 L N 4.858 126.170 121.223 0.149 0.000 2.264 572 L HA 0.445 4.028 4.340 -1.262 0.000 0.289 572 L C -0.437 176.439 176.870 0.009 0.000 1.044 572 L CA 0.265 55.074 54.840 -0.052 0.000 0.807 572 L CB 1.362 43.365 42.059 -0.092 0.000 1.192 572 L HN 0.698 nan 8.230 nan 0.000 0.425 573 E N 5.761 125.888 120.200 -0.123 0.000 2.133 573 E HA 0.529 4.122 4.350 -1.262 0.000 0.274 573 E C -1.431 175.082 176.600 -0.145 0.000 0.930 573 E CA -0.471 55.877 56.400 -0.087 0.000 0.770 573 E CB 0.947 30.592 29.700 -0.093 0.000 1.104 573 E HN 0.713 nan 8.360 nan 0.000 0.403 574 I N 3.607 124.107 120.570 -0.117 0.000 2.478 574 I HA 0.314 3.727 4.170 -1.262 0.000 0.287 574 I C 0.700 176.605 176.117 -0.353 0.000 1.042 574 I CA -0.811 60.289 61.300 -0.333 0.000 1.067 574 I CB 2.037 39.837 38.000 -0.333 0.000 1.233 574 I HN 0.879 nan 8.210 nan 0.000 0.431 575 G N 4.255 112.794 108.800 -0.435 0.000 2.379 575 G HA2 -0.133 3.070 3.960 -1.262 0.000 0.297 575 G HA3 -0.133 3.070 3.960 -1.262 0.000 0.297 575 G C 1.061 176.027 174.900 0.110 0.000 1.004 575 G CA 0.914 45.991 45.100 -0.039 0.000 0.921 575 G HN 1.545 nan 8.290 nan 0.000 0.511 576 G N -1.882 106.925 108.800 0.012 0.000 2.284 576 G HA2 -0.266 2.937 3.960 -1.262 0.000 0.247 576 G HA3 -0.266 2.937 3.960 -1.262 0.000 0.247 576 G C 0.588 175.454 174.900 -0.058 0.000 1.012 576 G CA 0.506 45.614 45.100 0.013 0.000 0.618 576 G HN 1.333 nan 8.290 nan 0.000 0.521 577 L N 1.191 122.339 121.223 -0.125 0.000 2.397 577 L HA 0.477 4.060 4.340 -1.262 0.000 0.271 577 L C 0.370 177.012 176.870 -0.381 0.000 1.148 577 L CA -0.163 54.483 54.840 -0.324 0.000 0.825 577 L CB 0.755 42.517 42.059 -0.496 0.000 1.117 577 L HN 0.212 nan 8.230 nan 0.000 0.456 578 E N 3.259 123.183 120.200 -0.461 0.000 2.129 578 E HA 0.331 3.924 4.350 -1.262 0.000 0.268 578 E C -1.393 174.921 176.600 -0.476 0.000 0.900 578 E CA -0.375 55.824 56.400 -0.335 0.000 0.755 578 E CB 1.332 30.929 29.700 -0.172 0.000 1.117 578 E HN 0.290 nan 8.360 nan 0.000 0.410 579 F N 1.957 121.873 119.950 -0.057 0.000 2.303 579 F HA 0.083 3.851 4.527 -1.265 0.000 0.368 579 F C 1.564 177.388 175.800 0.040 0.000 1.105 579 F CA -0.507 57.482 58.000 -0.018 0.000 1.153 579 F CB 1.079 40.048 39.000 -0.052 0.000 1.362 579 F HN 0.416 nan 8.300 nan 0.000 0.511 580 S N 1.366 117.165 115.700 0.165 0.000 2.515 580 S HA 0.260 3.973 4.470 -1.262 0.000 0.231 580 S C 0.758 175.475 174.600 0.195 0.000 0.987 580 S CA 0.249 58.538 58.200 0.149 0.000 0.936 580 S CB 0.043 63.303 63.200 0.100 0.000 0.766 580 S HN 0.491 nan 8.310 nan 0.000 0.528 581 A N 0.966 123.952 122.820 0.276 0.000 2.466 581 A HA 0.584 4.147 4.320 -1.262 0.000 0.291 581 A C -0.113 177.698 177.584 0.379 0.000 1.234 581 A CA -0.638 51.593 52.037 0.323 0.000 0.752 581 A CB 0.151 19.366 19.000 0.358 0.000 1.153 581 A HN 0.997 nan 8.150 nan 0.000 0.458 582 C N 0.846 120.316 119.300 0.284 0.000 3.327 582 C HA 0.485 4.188 4.460 -1.262 0.000 0.192 582 C C -2.626 172.496 174.990 0.220 0.000 1.603 582 C CA -1.868 57.291 59.018 0.236 0.000 1.222 582 C CB -0.253 27.659 27.740 0.286 0.000 1.981 582 C HN 0.571 nan 8.230 nan 0.000 0.563 583 P HA 0.277 nan 4.420 nan 0.000 0.265 583 P C -0.620 176.695 177.300 0.025 0.000 1.193 583 P CA 1.026 64.080 63.100 -0.076 0.000 0.765 583 P CB 0.455 32.085 31.700 -0.117 0.000 0.823 584 F N -0.130 119.764 119.950 -0.093 0.000 2.599 584 F HA 0.769 4.540 4.527 -1.259 0.000 0.311 584 F C -0.688 175.029 175.800 -0.138 0.000 1.076 584 F CA -1.248 56.702 58.000 -0.084 0.000 0.937 584 F CB 1.550 40.367 39.000 -0.305 0.000 1.282 584 F HN 0.394 nan 8.300 nan 0.000 0.460 585 S N 0.231 116.039 115.700 0.179 0.000 2.564 585 S HA 0.964 4.677 4.470 -1.262 0.000 0.274 585 S C -0.680 173.881 174.600 -0.064 0.000 1.124 585 S CA -0.187 58.043 58.200 0.049 0.000 0.869 585 S CB 1.547 64.853 63.200 0.177 0.000 1.105 585 S HN 1.463 nan 8.310 nan 0.000 0.472 586 G N -0.048 108.660 108.800 -0.153 0.000 3.382 586 G HA2 0.743 3.946 3.960 -1.262 0.000 0.183 586 G HA3 0.743 3.946 3.960 -1.262 0.000 0.183 586 G C -1.636 173.234 174.900 -0.050 0.000 1.246 586 G CA -0.342 44.569 45.100 -0.315 0.000 0.828 586 G HN 1.147 nan 8.290 nan 0.000 0.728 587 W N -1.531 119.760 121.300 -0.015 0.000 3.118 587 W HA 0.783 4.685 4.660 -1.263 0.000 0.328 587 W C -1.518 174.981 176.519 -0.033 0.000 1.239 587 W CA -2.152 55.196 57.345 0.005 0.000 1.176 587 W CB 0.373 29.881 29.460 0.080 0.000 1.433 587 W HN 0.472 nan 8.180 nan 0.000 0.562 588 Y N 2.609 123.066 120.300 0.262 0.000 2.379 588 Y HA 0.234 4.027 4.550 -1.262 0.000 0.337 588 Y C 0.951 176.891 175.900 0.066 0.000 1.238 588 Y CA -0.336 57.799 58.100 0.059 0.000 1.405 588 Y CB 1.042 39.427 38.460 -0.124 0.000 1.310 588 Y HN 0.435 nan 8.280 nan 0.000 0.569 589 M N 2.360 122.084 119.600 0.207 0.000 2.238 589 M HA 0.338 4.061 4.480 -1.262 0.000 0.350 589 M C 1.101 177.391 176.300 -0.018 0.000 1.138 589 M CA -0.085 55.276 55.300 0.102 0.000 1.040 589 M CB 1.313 33.951 32.600 0.063 0.000 1.639 589 M HN 0.877 nan 8.290 nan 0.000 0.451 590 G N 1.723 110.474 108.800 -0.082 0.000 2.624 590 G HA2 -0.347 2.856 3.960 -1.262 0.000 0.221 590 G HA3 -0.347 2.856 3.960 -1.262 0.000 0.221 590 G C 1.160 175.905 174.900 -0.259 0.000 1.169 590 G CA 1.968 46.942 45.100 -0.211 0.000 0.771 590 G HN 0.900 nan 8.290 nan 0.000 0.598 591 T N -0.677 113.767 114.554 -0.184 0.000 2.822 591 T HA -0.111 3.482 4.350 -1.262 0.000 0.270 591 T C 1.948 176.481 174.700 -0.277 0.000 1.064 591 T CA 1.789 63.738 62.100 -0.252 0.000 1.131 591 T CB -0.392 68.296 68.868 -0.300 0.000 0.858 591 T HN 0.567 nan 8.240 nan 0.000 0.483 592 E N 0.886 120.945 120.200 -0.236 0.000 2.085 592 E HA -0.078 3.515 4.350 -1.262 0.000 0.194 592 E C 2.081 178.419 176.600 -0.438 0.000 0.994 592 E CA 1.540 57.812 56.400 -0.214 0.000 0.801 592 E CB -0.345 29.368 29.700 0.021 0.000 0.743 592 E HN 0.616 nan 8.360 nan 0.000 0.453 593 I N 0.147 120.285 120.570 -0.720 0.000 2.260 593 I HA -0.058 3.355 4.170 -1.262 0.000 0.237 593 I C 2.623 178.158 176.117 -0.971 0.000 1.075 593 I CA 0.924 61.500 61.300 -1.207 0.000 1.376 593 I CB -0.600 36.485 38.000 -1.525 0.000 1.107 593 I HN 0.102 nan 8.210 nan 0.000 0.420 594 G N 0.649 109.077 108.800 -0.621 0.000 2.440 594 G HA2 -0.156 3.047 3.960 -1.262 0.000 0.218 594 G HA3 -0.156 3.047 3.960 -1.262 0.000 0.218 594 G C 1.617 176.437 174.900 -0.132 0.000 1.154 594 G CA 1.192 46.135 45.100 -0.262 0.000 0.767 594 G HN 0.225 nan 8.290 nan 0.000 0.552 595 V N 0.252 120.046 119.914 -0.199 0.000 2.341 595 V HA 0.044 3.407 4.120 -1.262 0.000 0.240 595 V C 2.852 178.872 176.094 -0.124 0.000 1.035 595 V CA 1.173 63.388 62.300 -0.141 0.000 1.033 595 V CB -0.335 31.376 31.823 -0.186 0.000 0.678 595 V HN 0.133 nan 8.190 nan 0.000 0.464 596 R N 0.694 121.086 120.500 -0.182 0.000 2.052 596 R HA -0.038 3.545 4.340 -1.262 0.000 0.226 596 R C 1.986 178.226 176.300 -0.101 0.000 1.145 596 R CA 1.522 57.539 56.100 -0.138 0.000 0.952 596 R CB -1.133 29.073 30.300 -0.157 0.000 0.847 596 R HN 0.487 nan 8.270 nan 0.000 0.431 597 D N 0.052 120.304 120.400 -0.246 0.000 2.144 597 D HA -0.141 3.742 4.640 -1.262 0.000 0.199 597 D C 2.010 178.351 176.300 0.069 0.000 0.984 597 D CA 1.233 55.105 54.000 -0.213 0.000 0.834 597 D CB -0.205 40.084 40.800 -0.851 0.000 0.955 597 D HN 0.380 nan 8.370 nan 0.000 0.465 598 Y N -0.343 119.870 120.300 -0.146 0.000 2.301 598 Y HA -0.018 3.775 4.550 -1.262 0.000 0.295 598 Y C 2.334 178.290 175.900 0.093 0.000 1.119 598 Y CA 0.205 58.312 58.100 0.011 0.000 1.162 598 Y CB 0.311 38.738 38.460 -0.055 0.000 1.046 598 Y HN 0.000 nan 8.280 nan 0.000 0.538 599 C N -0.523 118.893 119.300 0.194 0.000 2.780 599 C HA 0.119 3.822 4.460 -1.262 0.000 0.267 599 C C 0.369 175.409 174.990 0.083 0.000 1.266 599 C CA -0.695 58.399 59.018 0.127 0.000 1.709 599 C CB -0.924 26.863 27.740 0.078 0.000 1.975 599 C HN 0.272 nan 8.230 nan 0.000 0.582 600 D N 1.717 122.159 120.400 0.071 0.000 2.449 600 D HA -0.001 3.882 4.640 -1.262 0.000 0.236 600 D C 1.088 177.430 176.300 0.070 0.000 1.149 600 D CA 0.461 54.490 54.000 0.048 0.000 0.878 600 D CB 0.479 41.306 40.800 0.045 0.000 1.198 600 D HN 0.225 nan 8.370 nan 0.000 0.446 601 N N 0.064 118.793 118.700 0.049 0.000 2.270 601 N HA -0.124 3.859 4.740 -1.262 0.000 0.181 601 N C 1.184 176.726 175.510 0.054 0.000 1.016 601 N CA 0.667 53.750 53.050 0.054 0.000 0.870 601 N CB -0.024 38.487 38.487 0.041 0.000 0.979 601 N HN 0.363 nan 8.380 nan 0.000 0.431 602 S N -0.230 115.501 115.700 0.051 0.000 2.634 602 S HA 0.281 3.994 4.470 -1.262 0.000 0.221 602 S C 1.038 175.675 174.600 0.062 0.000 0.952 602 S CA -0.383 57.846 58.200 0.049 0.000 0.930 602 S CB 0.628 63.855 63.200 0.045 0.000 0.780 602 S HN 0.002 nan 8.310 nan 0.000 0.498 603 R N 0.276 120.831 120.500 0.091 0.000 2.769 603 R HA 0.406 3.989 4.340 -1.262 0.000 0.117 603 R C 0.677 177.041 176.300 0.106 0.000 1.152 603 R CA -0.492 55.694 56.100 0.145 0.000 0.887 603 R CB -1.107 29.334 30.300 0.236 0.000 1.099 603 R HN 0.295 nan 8.270 nan 0.000 0.398 604 Y N 1.724 122.150 120.300 0.209 0.000 2.509 604 Y HA 0.021 3.813 4.550 -1.263 0.000 0.293 604 Y C 0.571 176.554 175.900 0.137 0.000 1.133 604 Y CA 0.921 59.146 58.100 0.208 0.000 1.283 604 Y CB -0.426 38.232 38.460 0.331 0.000 1.001 604 Y HN 0.543 nan 8.280 nan 0.000 0.555 605 N N 1.133 119.969 118.700 0.227 0.000 2.678 605 N HA -0.226 3.757 4.740 -1.262 0.000 0.268 605 N C 0.376 175.978 175.510 0.154 0.000 1.010 605 N CA 0.331 53.474 53.050 0.154 0.000 0.784 605 N CB -0.922 37.625 38.487 0.100 0.000 0.905 605 N HN 0.615 nan 8.380 nan 0.000 0.552 606 I N -1.950 118.724 120.570 0.172 0.000 3.904 606 I HA 0.117 3.530 4.170 -1.262 0.000 0.333 606 I C 1.418 177.625 176.117 0.151 0.000 1.361 606 I CA -0.564 60.818 61.300 0.137 0.000 1.116 606 I CB 0.037 38.090 38.000 0.087 0.000 1.028 606 I HN 0.232 nan 8.210 nan 0.000 0.398 607 L N 1.036 122.365 121.223 0.176 0.000 1.961 607 L HA -0.153 3.430 4.340 -1.262 0.000 0.210 607 L C 2.625 179.682 176.870 0.312 0.000 1.072 607 L CA 1.873 56.851 54.840 0.229 0.000 0.749 607 L CB -0.543 41.627 42.059 0.184 0.000 0.889 607 L HN 0.338 nan 8.230 nan 0.000 0.432 608 E N -0.091 120.304 120.200 0.326 0.000 2.055 608 E HA -0.364 3.229 4.350 -1.262 0.000 0.209 608 E C 2.016 178.673 176.600 0.096 0.000 1.036 608 E CA 2.037 58.575 56.400 0.230 0.000 0.849 608 E CB -0.259 29.519 29.700 0.130 0.000 0.767 608 E HN 0.439 nan 8.360 nan 0.000 0.461 609 E N 0.497 120.740 120.200 0.072 0.000 2.136 609 E HA -0.242 3.351 4.350 -1.262 0.000 0.202 609 E C 2.069 178.685 176.600 0.027 0.000 1.019 609 E CA 1.763 58.176 56.400 0.021 0.000 0.819 609 E CB 0.062 29.778 29.700 0.027 0.000 0.739 609 E HN 0.085 nan 8.360 nan 0.000 0.458 610 V N 0.758 120.738 119.914 0.111 0.000 2.453 610 V HA -0.167 3.196 4.120 -1.262 0.000 0.247 610 V C 2.400 178.601 176.094 0.180 0.000 1.048 610 V CA 1.540 63.955 62.300 0.191 0.000 1.049 610 V CB -0.552 31.444 31.823 0.288 0.000 0.672 610 V HN 0.458 nan 8.190 nan 0.000 0.457 611 A N -0.080 122.850 122.820 0.183 0.000 1.930 611 A HA -0.192 3.371 4.320 -1.262 0.000 0.217 611 A C 2.278 179.833 177.584 -0.048 0.000 1.175 611 A CA 1.709 53.841 52.037 0.158 0.000 0.627 611 A CB -0.346 18.839 19.000 0.309 0.000 0.815 611 A HN 0.530 nan 8.150 nan 0.000 0.443 612 K N -0.079 120.252 120.400 -0.114 0.000 1.978 612 K HA -0.137 3.426 4.320 -1.262 0.000 0.214 612 K C 1.987 178.415 176.600 -0.287 0.000 1.049 612 K CA 1.507 57.675 56.287 -0.198 0.000 0.939 612 K CB -0.193 32.202 32.500 -0.175 0.000 0.721 612 K HN 0.166 nan 8.250 nan 0.000 0.441 613 K N 0.570 120.739 120.400 -0.384 0.000 2.218 613 K HA -0.130 3.433 4.320 -1.262 0.000 0.205 613 K C 1.889 177.935 176.600 -0.923 0.000 1.046 613 K CA 1.441 57.244 56.287 -0.807 0.000 0.933 613 K CB -0.139 31.648 32.500 -1.188 0.000 0.728 613 K HN 0.309 nan 8.250 nan 0.000 0.454 614 M N -0.037 119.283 119.600 -0.466 0.000 2.595 614 M HA -0.056 3.667 4.480 -1.262 0.000 0.248 614 M C -0.253 175.908 176.300 -0.232 0.000 1.119 614 M CA 0.213 55.345 55.300 -0.280 0.000 1.079 614 M CB -0.249 32.355 32.600 0.006 0.000 1.472 614 M HN 0.035 nan 8.290 nan 0.000 0.501 615 D N 1.920 122.172 120.400 -0.248 0.000 2.812 615 D HA -0.160 3.723 4.640 -1.262 0.000 0.237 615 D C -1.224 175.003 176.300 -0.121 0.000 1.162 615 D CA 0.477 54.362 54.000 -0.192 0.000 0.740 615 D CB -0.732 39.950 40.800 -0.197 0.000 1.000 615 D HN 0.298 nan 8.370 nan 0.000 0.416 616 L N 0.546 121.710 121.223 -0.099 0.000 2.334 616 L HA 0.428 4.011 4.340 -1.262 0.000 0.272 616 L C 0.697 177.502 176.870 -0.109 0.000 1.020 616 L CA -1.161 53.656 54.840 -0.039 0.000 0.812 616 L CB 1.200 43.302 42.059 0.073 0.000 1.264 616 L HN 0.041 nan 8.230 nan 0.000 0.439 617 D N 2.391 122.753 120.400 -0.063 0.000 2.367 617 D HA 0.088 3.971 4.640 -1.262 0.000 0.255 617 D C 0.407 176.576 176.300 -0.219 0.000 1.300 617 D CA 0.301 54.237 54.000 -0.106 0.000 0.959 617 D CB 0.711 41.494 40.800 -0.029 0.000 1.064 617 D HN 0.379 nan 8.370 nan 0.000 0.509 618 M N 2.801 122.113 119.600 -0.481 0.000 2.505 618 M HA 0.139 3.862 4.480 -1.262 0.000 0.230 618 M C 1.715 177.740 176.300 -0.458 0.000 1.153 618 M CA -0.120 54.572 55.300 -1.013 0.000 0.997 618 M CB 0.392 32.200 32.600 -1.320 0.000 1.606 618 M HN 0.201 nan 8.290 nan 0.000 0.481 619 R N 1.856 122.237 120.500 -0.198 0.000 2.075 619 R HA -0.045 3.538 4.340 -1.262 0.000 0.232 619 R C 0.527 176.844 176.300 0.029 0.000 1.126 619 R CA 1.013 57.069 56.100 -0.074 0.000 0.963 619 R CB -0.021 30.249 30.300 -0.049 0.000 0.858 619 R HN 0.366 nan 8.270 nan 0.000 0.435 620 K N -0.512 119.947 120.400 0.099 0.000 2.422 620 K HA 0.231 3.794 4.320 -1.262 0.000 0.251 620 K C 0.467 177.234 176.600 0.277 0.000 0.933 620 K CA -0.390 55.990 56.287 0.156 0.000 0.798 620 K CB 1.943 34.500 32.500 0.096 0.000 1.238 620 K HN -0.142 nan 8.250 nan 0.000 0.428 621 T N -1.452 113.241 114.554 0.233 0.000 2.759 621 T HA -0.219 3.374 4.350 -1.262 0.000 0.269 621 T C 1.773 176.527 174.700 0.090 0.000 1.042 621 T CA 1.759 63.955 62.100 0.160 0.000 1.140 621 T CB -0.683 68.220 68.868 0.058 0.000 0.864 621 T HN 0.670 nan 8.240 nan 0.000 0.455 622 S N 2.119 117.873 115.700 0.089 0.000 2.537 622 S HA -0.082 3.631 4.470 -1.262 0.000 0.240 622 S C 2.081 176.729 174.600 0.080 0.000 0.981 622 S CA 0.874 59.111 58.200 0.062 0.000 0.948 622 S CB -0.904 62.327 63.200 0.051 0.000 0.759 622 S HN 0.817 nan 8.310 nan 0.000 0.531 623 S N 1.546 117.330 115.700 0.140 0.000 2.527 623 S HA 0.245 3.958 4.470 -1.262 0.000 0.222 623 S C 0.960 175.644 174.600 0.140 0.000 0.985 623 S CA 0.152 58.442 58.200 0.150 0.000 0.921 623 S CB -0.898 62.424 63.200 0.204 0.000 0.772 623 S HN 0.588 nan 8.310 nan 0.000 0.529 624 L N 0.780 122.052 121.223 0.082 0.000 3.865 624 L HA -0.183 3.400 4.340 -1.262 0.000 0.408 624 L C 1.707 178.580 176.870 0.005 0.000 1.209 624 L CA 0.712 55.539 54.840 -0.022 0.000 0.940 624 L CB -2.564 39.497 42.059 0.002 0.000 1.971 624 L HN 0.725 nan 8.230 nan 0.000 0.899 625 W N 0.220 121.540 121.300 0.033 0.000 2.338 625 W HA -0.194 3.709 4.660 -1.262 0.000 0.304 625 W C 1.778 178.329 176.519 0.053 0.000 1.212 625 W CA 1.487 58.857 57.345 0.040 0.000 1.264 625 W CB -0.856 28.621 29.460 0.027 0.000 1.142 625 W HN 0.267 nan 8.180 nan 0.000 0.512 626 K N 1.010 120.958 120.400 -0.753 0.000 2.032 626 K HA -0.194 3.369 4.320 -1.262 0.000 0.209 626 K C 1.552 178.019 176.600 -0.222 0.000 1.048 626 K CA 2.518 58.398 56.287 -0.679 0.000 0.927 626 K CB -0.394 31.530 32.500 -0.960 0.000 0.712 626 K HN 0.091 nan 8.250 nan 0.000 0.441 627 D N 0.500 120.792 120.400 -0.179 0.000 2.097 627 D HA -0.140 3.743 4.640 -1.262 0.000 0.197 627 D C 2.021 178.334 176.300 0.021 0.000 0.984 627 D CA 1.017 54.977 54.000 -0.067 0.000 0.826 627 D CB -0.051 40.714 40.800 -0.058 0.000 0.973 627 D HN 0.198 nan 8.370 nan 0.000 0.460 628 Q N 0.328 120.167 119.800 0.066 0.000 2.061 628 Q HA -0.183 3.400 4.340 -1.262 0.000 0.204 628 Q C 2.321 178.429 176.000 0.181 0.000 0.984 628 Q CA 1.545 57.427 55.803 0.132 0.000 0.846 628 Q CB -0.258 28.580 28.738 0.167 0.000 0.902 628 Q HN 0.318 nan 8.270 nan 0.000 0.421 629 A N 0.863 123.808 122.820 0.208 0.000 1.877 629 A HA -0.187 3.376 4.320 -1.262 0.000 0.216 629 A C 2.077 179.792 177.584 0.220 0.000 1.186 629 A CA 1.223 53.420 52.037 0.268 0.000 0.620 629 A CB -0.762 18.420 19.000 0.302 0.000 0.822 629 A HN 0.347 nan 8.150 nan 0.000 0.443 630 L N 0.206 121.507 121.223 0.130 0.000 2.021 630 L HA -0.202 3.381 4.340 -1.262 0.000 0.215 630 L C 2.428 179.352 176.870 0.090 0.000 1.074 630 L CA 2.349 57.240 54.840 0.085 0.000 0.760 630 L CB -0.614 41.451 42.059 0.010 0.000 0.889 630 L HN 0.193 nan 8.230 nan 0.000 0.433 631 V N -0.446 119.523 119.914 0.091 0.000 2.295 631 V HA -0.240 3.123 4.120 -1.262 0.000 0.246 631 V C 2.641 178.796 176.094 0.101 0.000 1.049 631 V CA 1.824 64.176 62.300 0.086 0.000 1.024 631 V CB -0.790 31.087 31.823 0.090 0.000 0.648 631 V HN 0.450 nan 8.190 nan 0.000 0.447 632 E N 0.164 120.472 120.200 0.181 0.000 2.058 632 E HA -0.186 3.407 4.350 -1.262 0.000 0.194 632 E C 2.175 178.859 176.600 0.141 0.000 0.997 632 E CA 1.496 58.047 56.400 0.251 0.000 0.801 632 E CB -0.422 29.544 29.700 0.443 0.000 0.746 632 E HN 0.570 nan 8.360 nan 0.000 0.450 633 I N 1.753 122.455 120.570 0.221 0.000 2.069 633 I HA -0.336 3.077 4.170 -1.262 0.000 0.237 633 I C 2.123 178.248 176.117 0.014 0.000 1.053 633 I CA 1.241 62.660 61.300 0.199 0.000 1.311 633 I CB -0.497 37.689 38.000 0.311 0.000 1.030 633 I HN 0.106 nan 8.210 nan 0.000 0.398 634 N N 0.780 119.491 118.700 0.019 0.000 2.258 634 N HA -0.166 3.817 4.740 -1.262 0.000 0.187 634 N C 1.886 177.343 175.510 -0.088 0.000 1.012 634 N CA 1.383 54.407 53.050 -0.042 0.000 0.870 634 N CB -0.156 38.314 38.487 -0.028 0.000 0.977 634 N HN 0.429 nan 8.380 nan 0.000 0.434 635 I N 0.971 121.460 120.570 -0.136 0.000 2.353 635 I HA -0.190 3.223 4.170 -1.262 0.000 0.248 635 I C 2.372 178.278 176.117 -0.351 0.000 1.119 635 I CA 0.519 61.678 61.300 -0.234 0.000 1.417 635 I CB -0.157 37.649 38.000 -0.322 0.000 1.078 635 I HN 0.047 nan 8.210 nan 0.000 0.421 636 A N 0.365 122.886 122.820 -0.499 0.000 1.877 636 A HA -0.160 3.403 4.320 -1.262 0.000 0.216 636 A C 2.415 179.895 177.584 -0.173 0.000 1.186 636 A CA 1.680 53.386 52.037 -0.552 0.000 0.620 636 A CB -0.958 17.439 19.000 -1.005 0.000 0.822 636 A HN 0.220 nan 8.150 nan 0.000 0.443 637 V N 0.239 120.093 119.914 -0.100 0.000 2.233 637 V HA -0.296 3.067 4.120 -1.262 0.000 0.247 637 V C 2.608 178.699 176.094 -0.006 0.000 1.050 637 V CA 2.189 64.475 62.300 -0.024 0.000 1.010 637 V CB -0.828 30.894 31.823 -0.169 0.000 0.637 637 V HN 0.590 nan 8.190 nan 0.000 0.444 638 L N -1.401 119.781 121.223 -0.069 0.000 2.079 638 L HA -0.234 3.349 4.340 -1.262 0.000 0.210 638 L C 2.479 179.373 176.870 0.040 0.000 1.081 638 L CA 2.051 56.871 54.840 -0.032 0.000 0.752 638 L CB -0.751 41.284 42.059 -0.040 0.000 0.896 638 L HN 0.433 nan 8.230 nan 0.000 0.433 639 Y N 0.542 120.778 120.300 -0.107 0.000 2.163 639 Y HA -0.245 3.549 4.550 -1.261 0.000 0.288 639 Y C 2.797 178.671 175.900 -0.043 0.000 1.136 639 Y CA 1.686 59.718 58.100 -0.114 0.000 1.147 639 Y CB -0.268 38.054 38.460 -0.231 0.000 0.987 639 Y HN 0.048 nan 8.280 nan 0.000 0.509 640 S N 0.313 116.000 115.700 -0.022 0.000 2.351 640 S HA -0.192 3.521 4.470 -1.262 0.000 0.220 640 S C 1.810 176.382 174.600 -0.047 0.000 1.035 640 S CA 1.673 59.840 58.200 -0.056 0.000 1.031 640 S CB -0.852 62.411 63.200 0.105 0.000 0.928 640 S HN 0.439 nan 8.310 nan 0.000 0.433 641 F N 1.921 121.804 119.950 -0.111 0.000 2.095 641 F HA -0.156 3.613 4.527 -1.262 0.000 0.298 641 F C 2.712 178.443 175.800 -0.115 0.000 1.104 641 F CA 1.314 59.266 58.000 -0.079 0.000 1.232 641 F CB -0.769 38.207 39.000 -0.040 0.000 0.987 641 F HN 0.241 nan 8.300 nan 0.000 0.475 642 Q N -0.725 119.100 119.800 0.041 0.000 2.124 642 Q HA -0.160 3.423 4.340 -1.262 0.000 0.202 642 Q C 2.383 178.288 176.000 -0.159 0.000 0.977 642 Q CA 1.684 57.451 55.803 -0.060 0.000 0.850 642 Q CB -0.308 28.388 28.738 -0.069 0.000 0.901 642 Q HN 0.295 nan 8.270 nan 0.000 0.429 643 S N 1.190 116.716 115.700 -0.290 0.000 2.356 643 S HA -0.123 3.590 4.470 -1.262 0.000 0.223 643 S C 0.906 175.388 174.600 -0.195 0.000 1.032 643 S CA 1.342 59.344 58.200 -0.329 0.000 1.005 643 S CB -0.132 62.762 63.200 -0.509 0.000 0.867 643 S HN 0.363 nan 8.310 nan 0.000 0.449 644 D N 0.654 120.949 120.400 -0.176 0.000 2.325 644 D HA 0.191 4.074 4.640 -1.262 0.000 0.234 644 D C -0.039 176.193 176.300 -0.114 0.000 1.122 644 D CA 0.132 54.047 54.000 -0.141 0.000 0.850 644 D CB -0.171 40.528 40.800 -0.169 0.000 0.921 644 D HN 0.043 nan 8.370 nan 0.000 0.513 645 K N -0.512 119.829 120.400 -0.099 0.000 3.156 645 K HA -0.137 3.426 4.320 -1.262 0.000 0.266 645 K C -0.959 175.605 176.600 -0.060 0.000 0.966 645 K CA 0.226 56.469 56.287 -0.074 0.000 0.719 645 K CB -1.580 30.878 32.500 -0.070 0.000 1.333 645 K HN 0.051 nan 8.250 nan 0.000 0.468 646 V N 0.974 120.864 119.914 -0.040 0.000 2.398 646 V HA 0.234 3.597 4.120 -1.262 0.000 0.286 646 V C 0.704 176.872 176.094 0.123 0.000 1.026 646 V CA -0.855 61.451 62.300 0.010 0.000 0.868 646 V CB 1.942 33.703 31.823 -0.103 0.000 0.982 646 V HN 0.338 nan 8.190 nan 0.000 0.443 647 T N 6.511 121.099 114.554 0.057 0.000 2.905 647 T HA 0.368 3.961 4.350 -1.262 0.000 0.299 647 T C -0.230 174.543 174.700 0.121 0.000 1.024 647 T CA 0.945 63.017 62.100 -0.047 0.000 1.151 647 T CB 0.038 68.741 68.868 -0.274 0.000 0.987 647 T HN 0.595 nan 8.240 nan 0.000 0.535 648 I N 2.282 122.869 120.570 0.028 0.000 2.882 648 I HA 0.569 3.982 4.170 -1.262 0.000 0.298 648 I C -1.627 174.523 176.117 0.054 0.000 1.462 648 I CA -0.911 60.447 61.300 0.097 0.000 1.000 648 I CB 1.815 39.807 38.000 -0.013 0.000 1.340 648 I HN 0.459 nan 8.210 nan 0.000 0.462 649 V N 5.144 125.138 119.914 0.132 0.000 2.656 649 V HA 0.517 3.880 4.120 -1.262 0.000 0.307 649 V C -1.157 174.978 176.094 0.068 0.000 1.051 649 V CA -0.255 62.115 62.300 0.116 0.000 0.893 649 V CB 2.240 34.206 31.823 0.238 0.000 0.999 649 V HN 0.868 nan 8.190 nan 0.000 0.426 650 D N 3.857 124.277 120.400 0.033 0.000 2.329 650 D HA 0.194 4.077 4.640 -1.262 0.000 0.246 650 D C 1.271 177.559 176.300 -0.021 0.000 1.111 650 D CA 0.087 54.087 54.000 0.000 0.000 0.941 650 D CB 0.510 41.284 40.800 -0.043 0.000 1.169 650 D HN 0.739 nan 8.370 nan 0.000 0.441 651 H N 0.333 119.333 119.070 -0.117 0.000 2.456 651 H HA -0.157 3.642 4.556 -1.262 0.000 0.296 651 H C 0.942 176.174 175.328 -0.161 0.000 1.079 651 H CA 1.312 57.257 56.048 -0.171 0.000 1.322 651 H CB -0.555 29.046 29.762 -0.267 0.000 1.388 651 H HN 0.534 nan 8.280 nan 0.000 0.538 652 H N 0.813 119.677 119.070 -0.344 0.000 2.299 652 H HA -0.083 3.716 4.556 -1.261 0.000 0.302 652 H C 2.536 177.838 175.328 -0.044 0.000 1.078 652 H CA 1.517 57.460 56.048 -0.176 0.000 1.323 652 H CB -0.229 29.394 29.762 -0.232 0.000 1.381 652 H HN 0.422 nan 8.280 nan 0.000 0.498 653 S N 0.656 116.405 115.700 0.081 0.000 2.368 653 S HA -0.125 3.588 4.470 -1.262 0.000 0.225 653 S C 2.433 177.096 174.600 0.105 0.000 1.030 653 S CA 1.221 59.470 58.200 0.081 0.000 0.999 653 S CB -0.305 62.932 63.200 0.062 0.000 0.844 653 S HN 0.454 nan 8.310 nan 0.000 0.459 654 A N 1.003 123.886 122.820 0.104 0.000 1.902 654 A HA -0.073 3.490 4.320 -1.262 0.000 0.217 654 A C 2.525 180.201 177.584 0.154 0.000 1.181 654 A CA 2.437 54.555 52.037 0.135 0.000 0.623 654 A CB -1.699 17.371 19.000 0.116 0.000 0.818 654 A HN 0.809 nan 8.150 nan 0.000 0.443 655 T N -2.003 112.626 114.554 0.126 0.000 2.857 655 T HA -0.134 3.459 4.350 -1.262 0.000 0.266 655 T C 1.753 176.579 174.700 0.210 0.000 1.048 655 T CA 1.408 63.606 62.100 0.163 0.000 1.139 655 T CB -0.339 68.596 68.868 0.110 0.000 0.874 655 T HN 0.635 nan 8.240 nan 0.000 0.455 656 E N 1.710 122.006 120.200 0.161 0.000 2.077 656 E HA -0.207 3.386 4.350 -1.262 0.000 0.193 656 E C 2.412 179.098 176.600 0.143 0.000 0.989 656 E CA 1.626 58.110 56.400 0.140 0.000 0.800 656 E CB -0.279 29.484 29.700 0.106 0.000 0.746 656 E HN 0.712 nan 8.360 nan 0.000 0.452 657 S N -0.207 115.586 115.700 0.155 0.000 2.402 657 S HA -0.176 3.537 4.470 -1.262 0.000 0.229 657 S C 1.919 176.633 174.600 0.191 0.000 1.021 657 S CA 0.885 59.176 58.200 0.152 0.000 0.974 657 S CB -0.628 62.665 63.200 0.154 0.000 0.800 657 S HN 0.429 nan 8.310 nan 0.000 0.484 658 F N 2.321 122.333 119.950 0.104 0.000 2.146 658 F HA 0.077 3.847 4.527 -1.262 0.000 0.298 658 F C 2.002 177.891 175.800 0.149 0.000 1.096 658 F CA 0.859 58.938 58.000 0.131 0.000 1.275 658 F CB -0.295 38.763 39.000 0.097 0.000 1.008 658 F HN 0.129 nan 8.300 nan 0.000 0.480 659 I N 0.808 121.446 120.570 0.114 0.000 2.163 659 I HA -0.322 3.091 4.170 -1.262 0.000 0.243 659 I C 2.456 178.543 176.117 -0.049 0.000 1.085 659 I CA 1.594 62.907 61.300 0.021 0.000 1.347 659 I CB -1.355 36.707 38.000 0.102 0.000 1.044 659 I HN 0.220 nan 8.210 nan 0.000 0.408 660 K N 0.102 120.508 120.400 0.009 0.000 2.063 660 K HA -0.283 3.280 4.320 -1.262 0.000 0.208 660 K C 2.346 178.937 176.600 -0.015 0.000 1.048 660 K CA 1.865 58.157 56.287 0.009 0.000 0.928 660 K CB -0.266 32.262 32.500 0.046 0.000 0.713 660 K HN 0.310 nan 8.250 nan 0.000 0.442 661 H N 0.394 119.382 119.070 -0.136 0.000 2.321 661 H HA -0.055 3.745 4.556 -1.261 0.000 0.300 661 H C 2.032 177.225 175.328 -0.225 0.000 1.087 661 H CA 2.290 58.235 56.048 -0.172 0.000 1.319 661 H CB -0.110 29.525 29.762 -0.211 0.000 1.379 661 H HN 0.148 nan 8.280 nan 0.000 0.501 662 M N 0.180 119.493 119.600 -0.479 0.000 2.082 662 M HA -0.206 3.517 4.480 -1.262 0.000 0.258 662 M C 2.161 178.409 176.300 -0.086 0.000 1.069 662 M CA 2.211 57.301 55.300 -0.351 0.000 1.102 662 M CB -0.183 32.243 32.600 -0.289 0.000 1.336 662 M HN 0.495 nan 8.290 nan 0.000 0.404 663 E N -0.069 120.074 120.200 -0.096 0.000 2.051 663 E HA -0.194 3.399 4.350 -1.262 0.000 0.192 663 E C 1.717 178.307 176.600 -0.016 0.000 0.991 663 E CA 1.155 57.536 56.400 -0.031 0.000 0.799 663 E CB -0.361 29.313 29.700 -0.043 0.000 0.748 663 E HN 0.538 nan 8.360 nan 0.000 0.449 664 N N 1.090 119.748 118.700 -0.071 0.000 2.069 664 N HA -0.166 3.817 4.740 -1.262 0.000 0.191 664 N C 1.711 177.165 175.510 -0.094 0.000 1.031 664 N CA 1.000 54.016 53.050 -0.058 0.000 0.852 664 N CB -0.263 38.202 38.487 -0.036 0.000 1.018 664 N HN 0.180 nan 8.380 nan 0.000 0.423 665 E N 0.244 120.306 120.200 -0.230 0.000 2.077 665 E HA -0.149 3.444 4.350 -1.262 0.000 0.193 665 E C 1.970 178.450 176.600 -0.200 0.000 0.989 665 E CA 0.820 57.051 56.400 -0.280 0.000 0.800 665 E CB -0.445 28.960 29.700 -0.492 0.000 0.746 665 E HN 0.493 nan 8.360 nan 0.000 0.452 666 Y N 1.212 121.420 120.300 -0.155 0.000 2.181 666 Y HA -0.183 3.610 4.550 -1.262 0.000 0.288 666 Y C 2.655 178.518 175.900 -0.062 0.000 1.146 666 Y CA 1.975 60.023 58.100 -0.087 0.000 1.164 666 Y CB -0.173 38.246 38.460 -0.069 0.000 0.982 666 Y HN 0.068 nan 8.280 nan 0.000 0.515 667 R N -1.176 119.368 120.500 0.074 0.000 2.148 667 R HA -0.059 3.524 4.340 -1.262 0.000 0.223 667 R C 1.360 177.659 176.300 -0.002 0.000 1.088 667 R CA 1.761 57.882 56.100 0.036 0.000 0.985 667 R CB -0.901 29.416 30.300 0.029 0.000 0.880 667 R HN 0.295 nan 8.270 nan 0.000 0.451 668 C N -0.592 118.692 119.300 -0.026 0.000 2.912 668 C HA 0.396 4.099 4.460 -1.262 0.000 0.274 668 C C 1.978 176.937 174.990 -0.051 0.000 1.248 668 C CA -0.378 58.625 59.018 -0.026 0.000 1.694 668 C CB -0.332 27.406 27.740 -0.004 0.000 2.024 668 C HN 0.553 nan 8.230 nan 0.000 0.605 669 R N -0.213 120.226 120.500 -0.102 0.000 2.555 669 R HA 0.252 3.835 4.340 -1.262 0.000 0.312 669 R C 1.223 177.419 176.300 -0.173 0.000 0.938 669 R CA 0.897 56.919 56.100 -0.129 0.000 1.112 669 R CB 0.517 30.720 30.300 -0.162 0.000 1.535 669 R HN 0.356 nan 8.270 nan 0.000 0.525 670 G N 0.198 108.883 108.800 -0.193 0.000 2.136 670 G HA2 -0.140 3.063 3.960 -1.262 0.000 0.242 670 G HA3 -0.140 3.063 3.960 -1.262 0.000 0.242 670 G C 0.148 174.793 174.900 -0.425 0.000 0.989 670 G CA 0.151 45.119 45.100 -0.220 0.000 0.682 670 G HN 0.831 nan 8.290 nan 0.000 0.522 671 G N -2.415 105.940 108.800 -0.741 0.000 2.356 671 G HA2 0.526 3.729 3.960 -1.262 0.000 0.300 671 G HA3 0.526 3.729 3.960 -1.262 0.000 0.300 671 G C -0.788 173.668 174.900 -0.740 0.000 1.331 671 G CA 0.449 44.819 45.100 -1.216 0.000 0.905 671 G HN 1.949 nan 8.290 nan 0.000 0.587 672 C N 2.195 121.220 119.300 -0.458 0.000 2.887 672 C HA 0.659 4.362 4.460 -1.262 0.000 0.379 672 C C -2.530 172.374 174.990 -0.143 0.000 1.064 672 C CA -1.034 57.863 59.018 -0.202 0.000 1.282 672 C CB 0.927 28.579 27.740 -0.147 0.000 1.749 672 C HN 0.737 nan 8.230 nan 0.000 0.489 673 P HA 0.413 nan 4.420 nan 0.000 0.268 673 P C -0.642 176.533 177.300 -0.208 0.000 1.204 673 P CA 0.573 63.242 63.100 -0.718 0.000 0.768 673 P CB 1.155 32.287 31.700 -0.947 0.000 0.842 674 A N 2.304 125.064 122.820 -0.101 0.000 2.517 674 A HA 0.398 3.961 4.320 -1.262 0.000 0.297 674 A C -1.207 176.421 177.584 0.074 0.000 1.050 674 A CA -0.559 51.526 52.037 0.079 0.000 0.694 674 A CB 1.256 20.442 19.000 0.309 0.000 1.277 674 A HN 0.455 nan 8.150 nan 0.000 0.400 675 D N 2.004 122.440 120.400 0.059 0.000 2.467 675 D HA 0.160 4.043 4.640 -1.262 0.000 0.220 675 D C 0.805 177.230 176.300 0.208 0.000 1.103 675 D CA -0.513 53.555 54.000 0.112 0.000 0.886 675 D CB 0.292 41.107 40.800 0.025 0.000 1.025 675 D HN 0.578 nan 8.370 nan 0.000 0.514 676 W N 3.889 125.217 121.300 0.046 0.000 2.321 676 W HA -0.271 3.632 4.660 -1.261 0.000 0.306 676 W C 1.658 178.204 176.519 0.045 0.000 1.217 676 W CA 1.249 58.611 57.345 0.028 0.000 1.257 676 W CB 0.042 29.497 29.460 -0.007 0.000 1.145 676 W HN 0.312 nan 8.180 nan 0.000 0.509 677 V N -0.566 119.641 119.914 0.489 0.000 2.469 677 V HA -0.314 3.049 4.120 -1.262 0.000 0.251 677 V C 1.484 177.701 176.094 0.205 0.000 1.064 677 V CA 2.066 64.596 62.300 0.384 0.000 1.066 677 V CB -0.894 31.159 31.823 0.384 0.000 0.667 677 V HN 0.315 nan 8.190 nan 0.000 0.461 678 W N -1.551 119.734 121.300 -0.024 0.000 2.762 678 W HA 0.269 4.171 4.660 -1.263 0.000 0.265 678 W C 2.134 178.545 176.519 -0.181 0.000 1.263 678 W CA -0.138 57.160 57.345 -0.079 0.000 1.411 678 W CB 0.001 29.434 29.460 -0.044 0.000 1.065 678 W HN 0.072 nan 8.180 nan 0.000 0.609 679 I N -0.115 120.426 120.570 -0.048 0.000 2.353 679 I HA -0.076 3.337 4.170 -1.262 0.000 0.248 679 I C 0.648 176.562 176.117 -0.339 0.000 1.119 679 I CA 0.822 61.962 61.300 -0.266 0.000 1.417 679 I CB -1.489 36.281 38.000 -0.384 0.000 1.078 679 I HN -0.425 nan 8.210 nan 0.000 0.421 680 V N 3.984 123.604 119.914 -0.490 0.000 2.479 680 V HA 0.068 3.431 4.120 -1.262 0.000 0.281 680 V C -1.894 174.009 176.094 -0.319 0.000 1.031 680 V CA -1.017 60.975 62.300 -0.514 0.000 1.038 680 V CB 0.040 31.304 31.823 -0.931 0.000 0.981 680 V HN 0.127 nan 8.190 nan 0.000 0.478 681 P HA 0.092 nan 4.420 nan 0.000 0.268 681 P C -1.799 175.356 177.300 -0.241 0.000 1.208 681 P CA -0.996 61.964 63.100 -0.232 0.000 0.777 681 P CB 0.043 31.606 31.700 -0.228 0.000 0.875 682 P HA -0.030 nan 4.420 nan 0.000 0.239 682 P C 0.052 177.231 177.300 -0.203 0.000 1.184 682 P CA 1.256 64.227 63.100 -0.215 0.000 0.760 682 P CB -0.006 31.564 31.700 -0.217 0.000 0.884 683 M N -5.151 114.290 119.600 -0.265 0.000 2.618 683 M HA 0.519 4.242 4.480 -1.262 0.000 0.281 683 M C -0.185 175.986 176.300 -0.216 0.000 1.267 683 M CA -0.711 54.449 55.300 -0.233 0.000 0.845 683 M CB 1.855 34.292 32.600 -0.271 0.000 1.732 683 M HN -0.403 nan 8.290 nan 0.000 0.461 684 S N 0.564 116.198 115.700 -0.110 0.000 3.462 684 S HA -0.194 3.519 4.470 -1.262 0.000 0.370 684 S C 1.141 175.715 174.600 -0.044 0.000 1.028 684 S CA 0.863 59.043 58.200 -0.032 0.000 1.119 684 S CB -1.951 61.304 63.200 0.092 0.000 0.906 684 S HN 1.183 nan 8.310 nan 0.000 0.471 685 G N 2.347 111.099 108.800 -0.080 0.000 2.719 685 G HA2 -0.361 2.842 3.960 -1.262 0.000 0.219 685 G HA3 -0.361 2.842 3.960 -1.262 0.000 0.219 685 G C 1.442 176.264 174.900 -0.130 0.000 1.234 685 G CA 1.606 46.680 45.100 -0.043 0.000 0.788 685 G HN 1.298 nan 8.290 nan 0.000 0.619 686 S N -0.053 115.305 115.700 -0.570 0.000 2.603 686 S HA 0.126 3.839 4.470 -1.262 0.000 0.229 686 S C 1.915 176.484 174.600 -0.051 0.000 0.972 686 S CA 0.429 58.142 58.200 -0.812 0.000 0.935 686 S CB -0.007 62.421 63.200 -1.287 0.000 0.769 686 S HN 0.178 nan 8.310 nan 0.000 0.536 687 I N 2.838 123.416 120.570 0.013 0.000 3.419 687 I HA 0.083 3.496 4.170 -1.262 0.000 0.286 687 I C 1.267 177.518 176.117 0.222 0.000 1.268 687 I CA 0.510 61.892 61.300 0.136 0.000 1.414 687 I CB -1.541 36.559 38.000 0.168 0.000 1.074 687 I HN 0.495 nan 8.210 nan 0.000 0.457 688 T N -1.103 113.573 114.554 0.203 0.000 2.902 688 T HA 0.355 3.948 4.350 -1.262 0.000 0.283 688 T C -1.421 173.452 174.700 0.289 0.000 1.009 688 T CA -1.757 60.475 62.100 0.219 0.000 1.051 688 T CB 2.286 71.232 68.868 0.130 0.000 0.999 688 T HN -0.095 nan 8.240 nan 0.000 0.474 689 P HA -0.079 nan 4.420 nan 0.000 0.220 689 P C 1.776 179.278 177.300 0.336 0.000 1.148 689 P CA 0.952 64.243 63.100 0.319 0.000 0.803 689 P CB -0.320 31.509 31.700 0.215 0.000 0.782 690 V N -3.777 116.278 119.914 0.236 0.000 2.759 690 V HA -0.181 3.182 4.120 -1.262 0.000 0.256 690 V C 2.365 178.535 176.094 0.126 0.000 1.080 690 V CA 1.123 63.526 62.300 0.172 0.000 1.101 690 V CB -2.242 29.609 31.823 0.047 0.000 0.698 690 V HN -0.105 nan 8.190 nan 0.000 0.477 691 F N 1.668 121.598 119.950 -0.033 0.000 2.171 691 F HA -0.150 3.620 4.527 -1.262 0.000 0.300 691 F C 2.423 178.327 175.800 0.174 0.000 1.090 691 F CA 2.137 60.119 58.000 -0.031 0.000 1.293 691 F CB -0.209 38.666 39.000 -0.207 0.000 1.013 691 F HN 0.269 nan 8.300 nan 0.000 0.486 692 H N -0.873 118.543 119.070 0.577 0.000 2.533 692 H HA 0.104 3.903 4.556 -1.262 0.000 0.271 692 H C 0.209 175.787 175.328 0.417 0.000 1.000 692 H CA 0.161 56.506 56.048 0.495 0.000 1.149 692 H CB -0.138 29.884 29.762 0.433 0.000 1.375 692 H HN 0.255 nan 8.280 nan 0.000 0.582 693 Q N 1.977 122.049 119.800 0.453 0.000 2.340 693 Q HA 0.147 3.730 4.340 -1.262 0.000 0.259 693 Q C -0.577 175.644 176.000 0.368 0.000 0.964 693 Q CA -0.385 55.631 55.803 0.355 0.000 0.900 693 Q CB 0.706 29.622 28.738 0.297 0.000 1.228 693 Q HN 0.230 nan 8.270 nan 0.000 0.449 694 E N 3.674 124.031 120.200 0.261 0.000 2.384 694 E HA 0.213 3.806 4.350 -1.262 0.000 0.266 694 E C -0.522 176.192 176.600 0.191 0.000 1.012 694 E CA 0.351 56.863 56.400 0.187 0.000 0.901 694 E CB 0.766 30.560 29.700 0.157 0.000 0.967 694 E HN 0.598 nan 8.360 nan 0.000 0.435 695 M N 2.769 122.490 119.600 0.202 0.000 2.518 695 M HA 0.401 4.124 4.480 -1.262 0.000 0.300 695 M C -1.043 175.358 176.300 0.169 0.000 1.175 695 M CA -0.681 54.754 55.300 0.226 0.000 0.890 695 M CB 1.771 34.560 32.600 0.316 0.000 1.710 695 M HN 0.227 nan 8.290 nan 0.000 0.453 696 L N 1.908 123.242 121.223 0.185 0.000 2.313 696 L HA 0.508 4.091 4.340 -1.262 0.000 0.283 696 L C -0.451 176.472 176.870 0.088 0.000 1.013 696 L CA -0.420 54.529 54.840 0.181 0.000 0.816 696 L CB 1.529 43.760 42.059 0.287 0.000 1.236 696 L HN 0.714 nan 8.230 nan 0.000 0.419 697 N N 2.887 121.633 118.700 0.077 0.000 2.408 697 N HA 0.552 4.535 4.740 -1.262 0.000 0.280 697 N C -1.699 173.853 175.510 0.070 0.000 1.002 697 N CA -0.420 52.606 53.050 -0.039 0.000 0.907 697 N CB 1.242 39.737 38.487 0.015 0.000 1.161 697 N HN 0.483 nan 8.380 nan 0.000 0.488 698 Y N -0.006 120.312 120.300 0.030 0.000 2.624 698 Y HA 0.464 4.257 4.550 -1.261 0.000 0.334 698 Y C -1.247 174.655 175.900 0.003 0.000 1.155 698 Y CA -1.349 56.764 58.100 0.023 0.000 1.046 698 Y CB 0.764 39.252 38.460 0.047 0.000 1.316 698 Y HN 0.198 nan 8.280 nan 0.000 0.457 699 R N 2.584 123.196 120.500 0.186 0.000 2.229 699 R HA 0.620 4.203 4.340 -1.262 0.000 0.332 699 R C -1.229 175.141 176.300 0.116 0.000 0.989 699 R CA -0.586 55.566 56.100 0.086 0.000 0.842 699 R CB 1.206 31.529 30.300 0.039 0.000 1.119 699 R HN 0.677 nan 8.270 nan 0.000 0.456 700 L N 1.003 122.275 121.223 0.082 0.000 2.322 700 L HA 0.559 4.142 4.340 -1.262 0.000 0.269 700 L C 0.423 177.305 176.870 0.019 0.000 1.012 700 L CA -0.758 54.125 54.840 0.072 0.000 0.815 700 L CB 2.188 44.297 42.059 0.083 0.000 1.295 700 L HN 0.478 nan 8.230 nan 0.000 0.438 701 T N 0.788 115.358 114.554 0.027 0.000 2.907 701 T HA 0.535 4.128 4.350 -1.262 0.000 0.292 701 T C -2.628 172.098 174.700 0.044 0.000 1.043 701 T CA -1.698 60.404 62.100 0.003 0.000 1.003 701 T CB 2.033 70.905 68.868 0.007 0.000 1.084 701 T HN 0.216 nan 8.240 nan 0.000 0.483 702 P HA 0.243 nan 4.420 nan 0.000 0.267 702 P C -1.122 176.076 177.300 -0.169 0.000 1.201 702 P CA -0.010 63.015 63.100 -0.125 0.000 0.775 702 P CB 0.434 32.030 31.700 -0.173 0.000 0.854 703 S N 0.147 115.695 115.700 -0.253 0.000 2.625 703 S HA 0.652 4.365 4.470 -1.262 0.000 0.271 703 S C -1.466 172.898 174.600 -0.392 0.000 1.161 703 S CA -0.842 57.201 58.200 -0.262 0.000 0.820 703 S CB 0.749 63.875 63.200 -0.124 0.000 1.137 703 S HN 0.122 nan 8.310 nan 0.000 0.470 704 F N 1.340 121.216 119.950 -0.123 0.000 2.411 704 F HA 0.585 4.354 4.527 -1.263 0.000 0.352 704 F C 0.705 176.400 175.800 -0.175 0.000 1.123 704 F CA -0.309 57.617 58.000 -0.123 0.000 1.044 704 F CB 1.471 40.376 39.000 -0.159 0.000 1.135 704 F HN 0.485 nan 8.300 nan 0.000 0.461 705 E N 2.523 122.743 120.200 0.034 0.000 2.263 705 E HA 0.288 3.881 4.350 -1.262 0.000 0.264 705 E C -1.065 175.525 176.600 -0.016 0.000 0.923 705 E CA -0.849 55.514 56.400 -0.062 0.000 0.802 705 E CB 2.018 31.708 29.700 -0.018 0.000 1.228 705 E HN 0.516 nan 8.360 nan 0.000 0.417 706 Y N 0.879 121.186 120.300 0.011 0.000 2.314 706 Y HA 0.127 3.919 4.550 -1.263 0.000 0.334 706 Y C 1.037 176.921 175.900 -0.026 0.000 1.266 706 Y CA -0.153 57.941 58.100 -0.010 0.000 1.391 706 Y CB 1.014 39.458 38.460 -0.028 0.000 1.306 706 Y HN 0.320 nan 8.280 nan 0.000 0.558 707 Q N 1.210 121.090 119.800 0.133 0.000 2.391 707 Q HA 0.495 4.078 4.340 -1.262 0.000 0.279 707 Q C -3.163 172.781 176.000 -0.093 0.000 1.028 707 Q CA -2.398 53.410 55.803 0.008 0.000 0.836 707 Q CB 1.744 30.480 28.738 -0.003 0.000 1.414 707 Q HN 0.300 nan 8.270 nan 0.000 0.397 708 P HA 0.043 nan 4.420 nan 0.000 0.264 708 P C -0.966 176.096 177.300 -0.398 0.000 1.183 708 P CA 0.139 63.098 63.100 -0.234 0.000 0.763 708 P CB 0.365 31.952 31.700 -0.188 0.000 0.807 709 D N 4.801 124.842 120.400 -0.599 0.000 2.487 709 D HA -0.037 3.846 4.640 -1.262 0.000 0.243 709 D C -0.973 174.685 176.300 -1.070 0.000 1.154 709 D CA -0.902 52.447 54.000 -1.086 0.000 0.876 709 D CB 0.458 40.150 40.800 -1.848 0.000 1.161 709 D HN 0.288 nan 8.370 nan 0.000 0.478 710 P HA -0.171 nan 4.420 nan 0.000 0.216 710 P C 1.233 178.048 177.300 -0.809 0.000 1.150 710 P CA 1.242 63.797 63.100 -0.908 0.000 0.843 710 P CB -0.219 30.734 31.700 -1.245 0.000 0.787 711 W N 0.267 121.036 121.300 -0.886 0.000 3.109 711 W HA 0.139 4.038 4.660 -1.267 0.000 0.242 711 W C 0.365 176.853 176.519 -0.052 0.000 1.318 711 W CA -0.139 56.996 57.345 -0.349 0.000 1.491 711 W CB -1.690 27.718 29.460 -0.086 0.000 1.120 711 W HN -0.126 nan 8.180 nan 0.000 0.715 712 N N -0.054 118.526 118.700 -0.200 0.000 2.299 712 N HA 0.101 4.084 4.740 -1.262 0.000 0.246 712 N C 0.262 175.730 175.510 -0.070 0.000 1.254 712 N CA 0.512 53.515 53.050 -0.078 0.000 0.879 712 N CB 0.939 39.316 38.487 -0.182 0.000 1.214 712 N HN 0.162 nan 8.380 nan 0.000 0.510 713 T N -2.315 112.209 114.554 -0.049 0.000 3.200 713 T HA 0.014 3.607 4.350 -1.262 0.000 0.259 713 T C 0.399 175.137 174.700 0.062 0.000 0.855 713 T CA -0.177 61.911 62.100 -0.021 0.000 0.865 713 T CB 0.671 69.490 68.868 -0.081 0.000 1.270 713 T HN 0.201 nan 8.240 nan 0.000 0.563 714 H N 1.864 120.920 119.070 -0.023 0.000 2.503 714 H HA 0.502 4.303 4.556 -1.259 0.000 0.375 714 H C -0.343 174.997 175.328 0.020 0.000 1.801 714 H CA 0.221 56.268 56.048 -0.001 0.000 1.450 714 H CB 0.401 30.207 29.762 0.074 0.000 1.601 714 H HN 0.053 nan 8.280 nan 0.000 0.581 715 V N 3.328 122.772 119.914 -0.784 0.000 2.934 715 V HA 0.136 3.499 4.120 -1.262 0.000 0.254 715 V C -1.333 174.377 176.094 -0.640 0.000 0.984 715 V CA -0.524 61.515 62.300 -0.435 0.000 0.938 715 V CB -0.620 31.105 31.823 -0.165 0.000 1.046 715 V HN 0.747 nan 8.190 nan 0.000 0.505 716 W N 0.000 121.012 121.300 -0.480 0.000 2.388 716 W HA 0.000 3.896 4.660 -1.273 0.000 0.303 716 W CA 0.000 57.205 57.345 -0.233 0.000 1.226 716 W CB 0.000 29.432 29.460 -0.047 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535