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 3jx1_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.459 176.300 0.265 0.000 0.893 299 R CA 0.000 56.240 56.100 0.234 0.000 0.921 299 R CB 0.000 30.413 30.300 0.189 0.000 0.687 300 F N 1.605 121.632 119.950 0.127 0.000 2.458 300 F HA 0.558 4.900 4.527 -0.309 0.000 0.336 300 F C -0.143 175.727 175.800 0.117 0.000 1.114 300 F CA -0.640 57.456 58.000 0.161 0.000 0.987 300 F CB 1.630 40.671 39.000 0.068 0.000 1.130 300 F HN -0.165 nan 8.300 nan 0.000 0.458 301 L N 3.404 124.780 121.223 0.256 0.000 2.362 301 L HA 0.531 4.685 4.340 -0.310 0.000 0.271 301 L C -0.393 176.544 176.870 0.110 0.000 1.002 301 L CA -0.903 53.991 54.840 0.089 0.000 0.818 301 L CB 2.251 44.237 42.059 -0.121 0.000 1.298 301 L HN 0.495 nan 8.230 nan 0.000 0.420 302 K N 1.429 121.868 120.400 0.065 0.000 2.123 302 K HA 0.682 4.816 4.320 -0.310 0.000 0.259 302 K C -1.338 175.270 176.600 0.013 0.000 0.960 302 K CA -0.699 55.610 56.287 0.037 0.000 0.872 302 K CB 2.547 35.052 32.500 0.008 0.000 1.079 302 K HN 0.212 nan 8.250 nan 0.000 0.440 303 V N 3.145 123.038 119.914 -0.035 0.000 2.531 303 V HA 0.279 4.213 4.120 -0.310 0.000 0.301 303 V C -0.808 175.215 176.094 -0.119 0.000 1.034 303 V CA -0.753 61.518 62.300 -0.049 0.000 0.865 303 V CB 1.864 33.651 31.823 -0.060 0.000 0.995 303 V HN 0.654 nan 8.190 nan 0.000 0.424 304 K N 4.491 124.827 120.400 -0.106 0.000 2.221 304 K HA 0.446 4.580 4.320 -0.310 0.000 0.258 304 K C -0.578 175.899 176.600 -0.206 0.000 0.944 304 K CA -0.677 55.452 56.287 -0.264 0.000 0.823 304 K CB 1.303 33.486 32.500 -0.529 0.000 1.113 304 K HN 0.684 nan 8.250 nan 0.000 0.431 305 N N 3.842 122.422 118.700 -0.200 0.000 2.422 305 N HA 0.093 4.647 4.740 -0.310 0.000 0.266 305 N C -0.278 175.167 175.510 -0.108 0.000 1.007 305 N CA -0.270 52.762 53.050 -0.030 0.000 0.941 305 N CB 0.551 39.051 38.487 0.023 0.000 1.115 305 N HN 0.678 nan 8.380 nan 0.000 0.492 306 W N 1.929 123.309 121.300 0.132 0.000 3.003 306 W HA 0.187 4.660 4.660 -0.310 0.000 0.257 306 W C 2.049 178.623 176.519 0.092 0.000 1.308 306 W CA -0.188 57.229 57.345 0.120 0.000 1.529 306 W CB 0.415 29.971 29.460 0.161 0.000 1.115 306 W HN 0.653 nan 8.180 nan 0.000 0.659 307 E N -0.133 120.206 120.200 0.232 0.000 2.140 307 E HA -0.117 4.047 4.350 -0.310 0.000 0.191 307 E C 1.781 178.396 176.600 0.025 0.000 0.973 307 E CA 1.700 58.128 56.400 0.046 0.000 0.829 307 E CB 0.157 29.794 29.700 -0.106 0.000 0.781 307 E HN 0.224 nan 8.360 nan 0.000 0.466 308 T N -2.928 111.638 114.554 0.020 0.000 3.010 308 T HA 0.118 4.282 4.350 -0.310 0.000 0.257 308 T C 0.393 175.066 174.700 -0.045 0.000 1.020 308 T CA 0.354 62.448 62.100 -0.010 0.000 0.938 308 T CB 0.379 69.242 68.868 -0.007 0.000 1.049 308 T HN -0.010 nan 8.240 nan 0.000 0.522 309 D N 0.113 120.463 120.400 -0.084 0.000 3.006 309 D HA -0.131 4.323 4.640 -0.310 0.000 0.208 309 D C -0.003 176.199 176.300 -0.164 0.000 1.116 309 D CA 0.585 54.490 54.000 -0.158 0.000 0.998 309 D CB -1.852 38.881 40.800 -0.111 0.000 1.124 309 D HN 0.453 nan 8.370 nan 0.000 0.413 310 V N 1.073 120.913 119.914 -0.124 0.000 2.540 310 V HA 0.109 4.043 4.120 -0.310 0.000 0.297 310 V C 0.823 176.821 176.094 -0.161 0.000 1.024 310 V CA 0.126 62.355 62.300 -0.118 0.000 1.105 310 V CB 1.428 33.200 31.823 -0.086 0.000 0.938 310 V HN -0.033 nan 8.190 nan 0.000 0.482 311 V N 7.388 127.211 119.914 -0.152 0.000 2.448 311 V HA 0.520 4.454 4.120 -0.310 0.000 0.295 311 V C -0.142 175.863 176.094 -0.149 0.000 1.025 311 V CA -0.534 61.669 62.300 -0.162 0.000 0.859 311 V CB 1.573 33.310 31.823 -0.143 0.000 0.988 311 V HN 0.617 nan 8.190 nan 0.000 0.431 312 L N 3.389 124.487 121.223 -0.207 0.000 2.342 312 L HA 0.675 4.829 4.340 -0.310 0.000 0.271 312 L C 0.052 176.863 176.870 -0.098 0.000 1.008 312 L CA -0.424 54.269 54.840 -0.245 0.000 0.818 312 L CB 2.432 44.088 42.059 -0.673 0.000 1.296 312 L HN 0.524 nan 8.230 nan 0.000 0.427 313 T N 0.295 114.901 114.554 0.086 0.000 2.771 313 T HA 0.193 4.357 4.350 -0.310 0.000 0.281 313 T C -0.733 174.195 174.700 0.381 0.000 0.982 313 T CA -0.405 61.816 62.100 0.201 0.000 0.978 313 T CB 1.240 70.213 68.868 0.176 0.000 0.930 313 T HN 0.435 nan 8.240 nan 0.000 0.447 314 D N 2.232 122.857 120.400 0.375 0.000 2.280 314 D HA 0.217 4.671 4.640 -0.310 0.000 0.236 314 D C 0.855 177.270 176.300 0.191 0.000 1.082 314 D CA -0.273 53.937 54.000 0.351 0.000 0.834 314 D CB 1.523 42.559 40.800 0.394 0.000 1.100 314 D HN 0.651 nan 8.370 nan 0.000 0.486 315 T N 0.869 115.413 114.554 -0.016 0.000 2.959 315 T HA 0.061 4.225 4.350 -0.310 0.000 0.254 315 T C 1.941 176.384 174.700 -0.428 0.000 1.003 315 T CA -0.276 61.632 62.100 -0.320 0.000 0.950 315 T CB 0.049 68.774 68.868 -0.239 0.000 1.090 315 T HN 0.345 nan 8.240 nan 0.000 0.503 316 L N 2.186 123.251 121.223 -0.262 0.000 2.201 316 L HA -0.070 4.084 4.340 -0.310 0.000 0.212 316 L C 2.938 179.564 176.870 -0.406 0.000 1.105 316 L CA 1.750 56.446 54.840 -0.240 0.000 0.775 316 L CB -0.504 41.504 42.059 -0.085 0.000 0.913 316 L HN 0.601 nan 8.230 nan 0.000 0.440 317 H N -0.624 118.036 119.070 -0.683 0.000 2.456 317 H HA -0.158 4.212 4.556 -0.310 0.000 0.296 317 H C 1.911 176.896 175.328 -0.572 0.000 1.079 317 H CA 0.798 56.156 56.048 -1.150 0.000 1.322 317 H CB -0.553 28.500 29.762 -1.181 0.000 1.388 317 H HN 0.382 nan 8.280 nan 0.000 0.538 318 L N 0.620 121.243 121.223 -0.999 0.000 2.549 318 L HA -0.051 4.103 4.340 -0.310 0.000 0.229 318 L C 1.817 178.483 176.870 -0.341 0.000 1.158 318 L CA 0.870 55.332 54.840 -0.630 0.000 0.842 318 L CB -0.100 41.551 42.059 -0.679 0.000 0.952 318 L HN 0.199 nan 8.230 nan 0.000 0.452 319 K N -0.378 119.846 120.400 -0.294 0.000 2.374 319 K HA 0.080 4.214 4.320 -0.310 0.000 0.196 319 K C 0.973 177.527 176.600 -0.077 0.000 1.023 319 K CA -0.094 56.101 56.287 -0.155 0.000 1.103 319 K CB 0.346 32.772 32.500 -0.123 0.000 0.848 319 K HN 0.241 nan 8.250 nan 0.000 0.528 320 S N -0.054 115.597 115.700 -0.081 0.000 2.603 320 S HA 0.154 4.438 4.470 -0.310 0.000 0.268 320 S C 0.818 175.421 174.600 0.005 0.000 1.317 320 S CA -0.220 57.993 58.200 0.022 0.000 1.012 320 S CB 1.342 64.596 63.200 0.089 0.000 0.926 320 S HN 0.133 nan 8.310 nan 0.000 0.539 321 T N 0.669 115.240 114.554 0.029 0.000 3.313 321 T HA 0.271 4.435 4.350 -0.310 0.000 0.266 321 T C 0.625 175.341 174.700 0.027 0.000 0.987 321 T CA -0.465 61.645 62.100 0.018 0.000 1.086 321 T CB -0.523 68.354 68.868 0.015 0.000 1.159 321 T HN 0.522 nan 8.240 nan 0.000 0.450 322 L N 2.173 123.417 121.223 0.035 0.000 2.492 322 L HA 0.213 4.367 4.340 -0.310 0.000 0.280 322 L C 0.412 177.306 176.870 0.040 0.000 1.240 322 L CA 0.168 55.028 54.840 0.034 0.000 0.831 322 L CB 0.135 42.214 42.059 0.032 0.000 1.100 322 L HN 0.294 nan 8.230 nan 0.000 0.505 323 E N -0.266 119.954 120.200 0.033 0.000 2.313 323 E HA 0.095 4.260 4.350 -0.310 0.000 0.272 323 E C 0.669 177.290 176.600 0.035 0.000 1.038 323 E CA -0.016 56.405 56.400 0.034 0.000 0.863 323 E CB 1.326 31.043 29.700 0.028 0.000 1.060 323 E HN 0.692 nan 8.360 nan 0.000 0.402 324 T N -0.582 113.995 114.554 0.038 0.000 3.014 324 T HA 0.127 4.291 4.350 -0.310 0.000 0.263 324 T C 1.496 176.212 174.700 0.026 0.000 1.078 324 T CA 0.450 62.571 62.100 0.035 0.000 1.135 324 T CB 0.031 68.926 68.868 0.045 0.000 0.895 324 T HN 0.772 nan 8.240 nan 0.000 0.480 325 G N 0.401 109.218 108.800 0.027 0.000 2.241 325 G HA2 -0.256 3.518 3.960 -0.310 0.000 0.244 325 G HA3 -0.256 3.518 3.960 -0.310 0.000 0.244 325 G C 0.321 175.239 174.900 0.029 0.000 0.998 325 G CA -0.138 44.978 45.100 0.027 0.000 0.621 325 G HN 0.770 nan 8.290 nan 0.000 0.519 326 C N 1.694 121.011 119.300 0.029 0.000 2.520 326 C HA 0.826 5.100 4.460 -0.310 0.000 0.376 326 C C 1.152 176.159 174.990 0.028 0.000 1.268 326 C CA 0.531 59.565 59.018 0.028 0.000 2.414 326 C CB 0.852 28.606 27.740 0.023 0.000 2.521 326 C HN 0.950 nan 8.230 nan 0.000 0.618 327 T N -1.222 113.350 114.554 0.030 0.000 2.773 327 T HA 0.389 4.553 4.350 -0.310 0.000 0.278 327 T C 0.456 175.153 174.700 -0.004 0.000 1.011 327 T CA -0.452 61.665 62.100 0.028 0.000 1.014 327 T CB 0.987 69.895 68.868 0.066 0.000 1.293 327 T HN 0.556 nan 8.240 nan 0.000 0.554 328 E N -0.530 119.639 120.200 -0.051 0.000 2.268 328 E HA -0.064 4.100 4.350 -0.310 0.000 0.195 328 E C 1.608 178.063 176.600 -0.242 0.000 0.995 328 E CA 1.072 57.376 56.400 -0.161 0.000 0.836 328 E CB -0.093 29.465 29.700 -0.237 0.000 0.763 328 E HN 0.561 nan 8.360 nan 0.000 0.491 329 H N -1.530 117.542 119.070 0.004 0.000 2.639 329 H HA 0.327 4.697 4.556 -0.310 0.000 0.267 329 H C 0.107 175.436 175.328 0.001 0.000 0.958 329 H CA 0.280 56.329 56.048 0.002 0.000 1.221 329 H CB 1.029 30.793 29.762 0.004 0.000 1.446 329 H HN 0.086 nan 8.280 nan 0.000 0.512 330 I N 0.661 121.293 120.570 0.105 0.000 2.571 330 I HA 0.170 4.154 4.170 -0.310 0.000 0.289 330 I C -1.059 175.080 176.117 0.037 0.000 1.115 330 I CA -0.643 60.695 61.300 0.065 0.000 1.045 330 I CB 1.813 39.851 38.000 0.064 0.000 1.238 330 I HN 0.010 nan 8.210 nan 0.000 0.424 331 C N 7.937 127.252 119.300 0.024 0.000 2.285 331 C HA 0.503 4.777 4.460 -0.310 0.000 0.335 331 C C 0.864 175.868 174.990 0.022 0.000 1.267 331 C CA -0.501 58.526 59.018 0.016 0.000 1.762 331 C CB 0.153 27.894 27.740 0.002 0.000 2.365 331 C HN 0.846 nan 8.230 nan 0.000 0.527 332 M N 4.956 124.572 119.600 0.027 0.000 2.655 332 M HA 0.181 4.475 4.480 -0.310 0.000 0.311 332 M C 1.842 178.167 176.300 0.041 0.000 1.229 332 M CA 0.081 55.401 55.300 0.033 0.000 0.972 332 M CB 0.014 32.633 32.600 0.032 0.000 1.366 332 M HN 1.019 nan 8.290 nan 0.000 0.500 333 G N 1.180 110.005 108.800 0.041 0.000 2.485 333 G HA2 -0.219 3.555 3.960 -0.310 0.000 0.221 333 G HA3 -0.219 3.556 3.960 -0.310 0.000 0.221 333 G C 1.409 176.368 174.900 0.098 0.000 1.115 333 G CA 1.484 46.620 45.100 0.060 0.000 0.751 333 G HN 0.587 nan 8.290 nan 0.000 0.567 334 S N -0.399 115.354 115.700 0.088 0.000 2.557 334 S HA 0.380 4.664 4.470 -0.310 0.000 0.223 334 S C 0.567 175.232 174.600 0.109 0.000 0.969 334 S CA -0.632 57.636 58.200 0.114 0.000 0.927 334 S CB 0.170 63.420 63.200 0.083 0.000 0.806 334 S HN 0.032 nan 8.310 nan 0.000 0.489 335 I N 2.425 123.049 120.570 0.089 0.000 2.371 335 I HA 0.266 4.250 4.170 -0.310 0.000 0.290 335 I C 1.512 177.687 176.117 0.096 0.000 1.028 335 I CA -0.198 61.146 61.300 0.073 0.000 1.345 335 I CB 0.443 38.471 38.000 0.046 0.000 1.407 335 I HN 0.258 nan 8.210 nan 0.000 0.501 336 M N 5.513 125.171 119.600 0.097 0.000 2.175 336 M HA -0.021 4.273 4.480 -0.310 0.000 0.264 336 M C 0.343 176.650 176.300 0.011 0.000 1.063 336 M CA 1.682 57.057 55.300 0.124 0.000 1.119 336 M CB 0.011 32.669 32.600 0.097 0.000 1.377 336 M HN 0.388 nan 8.290 nan 0.000 0.415 337 L N 1.317 122.532 121.223 -0.015 0.000 2.408 337 L HA 0.387 4.541 4.340 -0.310 0.000 0.257 337 L C -2.228 174.647 176.870 0.008 0.000 1.053 337 L CA -1.712 53.113 54.840 -0.024 0.000 0.922 337 L CB -0.143 41.897 42.059 -0.033 0.000 1.261 337 L HN 0.003 nan 8.230 nan 0.000 0.458 351 K N 0.258 120.683 120.400 0.041 0.000 2.103 351 K HA -0.136 3.998 4.320 -0.310 0.000 0.207 351 K C 1.081 177.724 176.600 0.070 0.000 1.048 351 K CA 1.953 58.271 56.287 0.052 0.000 0.930 351 K CB -0.228 32.289 32.500 0.029 0.000 0.716 351 K HN 0.445 nan 8.250 nan 0.000 0.444 352 D N 0.402 120.836 120.400 0.056 0.000 2.234 352 D HA -0.079 4.375 4.640 -0.310 0.000 0.205 352 D C 1.808 178.155 176.300 0.077 0.000 0.962 352 D CA 0.874 54.913 54.000 0.066 0.000 0.855 352 D CB 0.200 41.026 40.800 0.043 0.000 0.951 352 D HN 0.244 nan 8.370 nan 0.000 0.500 353 Q N -0.524 119.315 119.800 0.065 0.000 2.302 353 Q HA 0.029 4.183 4.340 -0.310 0.000 0.202 353 Q C 1.768 177.809 176.000 0.070 0.000 0.936 353 Q CA 0.333 56.169 55.803 0.056 0.000 0.886 353 Q CB 0.200 28.961 28.738 0.039 0.000 0.986 353 Q HN 0.227 nan 8.270 nan 0.000 0.487 354 L N -0.051 121.231 121.223 0.098 0.000 2.095 354 L HA -0.021 4.133 4.340 -0.310 0.000 0.204 354 L C 1.966 178.921 176.870 0.142 0.000 1.080 354 L CA 1.387 56.302 54.840 0.125 0.000 0.759 354 L CB -0.480 41.671 42.059 0.153 0.000 0.914 354 L HN 0.063 nan 8.230 nan 0.000 0.439 355 F N 1.124 121.081 119.950 0.012 0.000 2.186 355 F HA -0.007 4.334 4.527 -0.310 0.000 0.299 355 F C -0.652 175.146 175.800 -0.004 0.000 1.090 355 F CA 0.786 58.773 58.000 -0.023 0.000 1.307 355 F CB -1.464 37.512 39.000 -0.040 0.000 1.019 355 F HN 0.163 nan 8.300 nan 0.000 0.489 356 P HA -0.161 nan 4.420 nan 0.000 0.217 356 P C 2.067 179.277 177.300 -0.150 0.000 1.150 356 P CA 1.627 64.631 63.100 -0.160 0.000 0.832 356 P CB -0.087 31.596 31.700 -0.027 0.000 0.787 357 L N -0.998 120.188 121.223 -0.061 0.000 2.017 357 L HA -0.181 3.973 4.340 -0.310 0.000 0.208 357 L C 2.521 179.401 176.870 0.016 0.000 1.073 357 L CA 1.697 56.537 54.840 -0.000 0.000 0.745 357 L CB -1.350 40.732 42.059 0.038 0.000 0.894 357 L HN -0.052 nan 8.230 nan 0.000 0.432 358 A N 0.240 123.033 122.820 -0.045 0.000 1.865 358 A HA -0.284 3.850 4.320 -0.310 0.000 0.217 358 A C 2.418 179.935 177.584 -0.112 0.000 1.191 358 A CA 2.196 54.201 52.037 -0.053 0.000 0.623 358 A CB -0.572 18.230 19.000 -0.331 0.000 0.826 358 A HN 0.347 nan 8.150 nan 0.000 0.444 359 K N -0.391 119.745 120.400 -0.439 0.000 2.032 359 K HA -0.238 3.896 4.320 -0.310 0.000 0.209 359 K C 2.137 178.682 176.600 -0.092 0.000 1.048 359 K CA 1.821 57.878 56.287 -0.383 0.000 0.927 359 K CB -0.247 31.867 32.500 -0.643 0.000 0.712 359 K HN 0.620 nan 8.250 nan 0.000 0.441 360 E N -0.289 119.878 120.200 -0.054 0.000 2.058 360 E HA -0.227 3.937 4.350 -0.310 0.000 0.194 360 E C 1.954 178.623 176.600 0.114 0.000 0.997 360 E CA 1.485 57.907 56.400 0.037 0.000 0.801 360 E CB -0.228 29.494 29.700 0.037 0.000 0.746 360 E HN 0.380 nan 8.360 nan 0.000 0.450 361 F N 1.243 121.208 119.950 0.024 0.000 2.102 361 F HA -0.148 4.194 4.527 -0.309 0.000 0.298 361 F C 2.020 177.882 175.800 0.103 0.000 1.105 361 F CA 1.296 59.342 58.000 0.076 0.000 1.239 361 F CB -0.292 38.766 39.000 0.097 0.000 0.991 361 F HN -0.021 nan 8.300 nan 0.000 0.474 362 L N -0.022 121.181 121.223 -0.032 0.000 2.141 362 L HA -0.191 3.963 4.340 -0.310 0.000 0.209 362 L C 2.094 178.978 176.870 0.024 0.000 1.094 362 L CA 1.175 55.999 54.840 -0.025 0.000 0.763 362 L CB -0.823 41.347 42.059 0.185 0.000 0.908 362 L HN 0.095 nan 8.230 nan 0.000 0.437 363 D N -0.027 120.416 120.400 0.072 0.000 2.097 363 D HA -0.223 4.232 4.640 -0.310 0.000 0.195 363 D C 2.265 178.596 176.300 0.051 0.000 0.989 363 D CA 1.509 55.602 54.000 0.155 0.000 0.827 363 D CB -0.192 40.789 40.800 0.301 0.000 0.966 363 D HN 0.523 nan 8.370 nan 0.000 0.456 364 Q N -0.468 119.298 119.800 -0.057 0.000 2.119 364 Q HA -0.208 3.946 4.340 -0.310 0.000 0.201 364 Q C 2.222 178.024 176.000 -0.331 0.000 0.972 364 Q CA 0.957 56.685 55.803 -0.125 0.000 0.847 364 Q CB -0.744 27.962 28.738 -0.053 0.000 0.903 364 Q HN 0.356 nan 8.270 nan 0.000 0.433 365 Y N 0.847 120.704 120.300 -0.739 0.000 2.128 365 Y HA -0.280 4.085 4.550 -0.309 0.000 0.284 365 Y C 1.549 176.983 175.900 -0.777 0.000 1.154 365 Y CA 1.688 59.090 58.100 -1.164 0.000 1.149 365 Y CB -0.516 37.174 38.460 -1.284 0.000 0.976 365 Y HN 0.108 nan 8.280 nan 0.000 0.505 366 Y N -0.984 118.909 120.300 -0.679 0.000 2.373 366 Y HA -0.142 4.222 4.550 -0.310 0.000 0.293 366 Y C 3.004 178.664 175.900 -0.400 0.000 1.129 366 Y CA 1.522 59.227 58.100 -0.658 0.000 1.226 366 Y CB -0.530 37.428 38.460 -0.836 0.000 1.000 366 Y HN 0.193 nan 8.280 nan 0.000 0.549 367 S N -0.611 115.011 115.700 -0.130 0.000 2.368 367 S HA -0.189 4.095 4.470 -0.310 0.000 0.224 367 S C 2.388 176.884 174.600 -0.172 0.000 1.029 367 S CA 1.421 59.572 58.200 -0.081 0.000 0.988 367 S CB -0.594 62.532 63.200 -0.123 0.000 0.838 367 S HN 0.601 nan 8.310 nan 0.000 0.462 368 S N 2.156 117.694 115.700 -0.271 0.000 2.382 368 S HA -0.099 4.185 4.470 -0.310 0.000 0.228 368 S C 1.757 176.214 174.600 -0.240 0.000 1.027 368 S CA 1.253 59.335 58.200 -0.197 0.000 0.991 368 S CB -1.002 62.120 63.200 -0.130 0.000 0.823 368 S HN 0.793 nan 8.310 nan 0.000 0.469 369 I N -2.076 118.224 120.570 -0.449 0.000 3.812 369 I HA 0.423 4.407 4.170 -0.310 0.000 0.320 369 I C 0.306 176.295 176.117 -0.214 0.000 1.276 369 I CA -0.380 60.701 61.300 -0.365 0.000 1.164 369 I CB -0.638 37.016 38.000 -0.577 0.000 1.009 369 I HN 0.039 nan 8.210 nan 0.000 0.431 370 K N 1.561 121.866 120.400 -0.158 0.000 3.096 370 K HA -0.133 4.001 4.320 -0.310 0.000 0.266 370 K C 0.021 176.613 176.600 -0.013 0.000 1.043 370 K CA 0.375 56.626 56.287 -0.061 0.000 0.758 370 K CB -0.842 31.632 32.500 -0.044 0.000 1.260 370 K HN 0.447 nan 8.250 nan 0.000 0.481 371 R N 0.109 120.612 120.500 0.005 0.000 2.662 371 R HA 0.142 4.296 4.340 -0.310 0.000 0.396 371 R C -0.241 176.140 176.300 0.135 0.000 1.096 371 R CA -0.382 55.772 56.100 0.090 0.000 1.081 371 R CB 0.008 30.403 30.300 0.159 0.000 1.382 371 R HN 0.152 nan 8.270 nan 0.000 0.580 372 F N 1.280 121.221 119.950 -0.015 0.000 2.578 372 F HA 0.214 4.555 4.527 -0.310 0.000 0.376 372 F C 1.487 177.369 175.800 0.136 0.000 1.085 372 F CA 1.615 59.627 58.000 0.020 0.000 1.260 372 F CB 0.730 39.717 39.000 -0.022 0.000 1.095 372 F HN 0.568 nan 8.300 nan 0.000 0.573 373 G N 3.390 112.005 108.800 -0.308 0.000 2.166 373 G HA2 -0.301 3.473 3.960 -0.310 0.000 0.260 373 G HA3 -0.301 3.473 3.960 -0.310 0.000 0.260 373 G C 0.239 175.056 174.900 -0.138 0.000 0.986 373 G CA 0.484 45.402 45.100 -0.303 0.000 0.683 373 G HN 1.155 nan 8.290 nan 0.000 0.527 374 S N -1.205 114.456 115.700 -0.064 0.000 2.669 374 S HA 0.599 4.883 4.470 -0.310 0.000 0.270 374 S C 1.344 175.885 174.600 -0.099 0.000 1.225 374 S CA 0.414 58.587 58.200 -0.047 0.000 0.991 374 S CB 1.845 65.052 63.200 0.013 0.000 0.987 374 S HN 0.389 nan 8.310 nan 0.000 0.552 375 K N 0.781 121.139 120.400 -0.070 0.000 2.032 375 K HA -0.116 4.018 4.320 -0.310 0.000 0.209 375 K C 2.284 178.829 176.600 -0.092 0.000 1.048 375 K CA 1.557 57.795 56.287 -0.082 0.000 0.927 375 K CB -0.993 31.479 32.500 -0.047 0.000 0.712 375 K HN 0.764 nan 8.250 nan 0.000 0.441 376 A N 0.301 123.094 122.820 -0.045 0.000 1.908 376 A HA -0.261 3.873 4.320 -0.310 0.000 0.218 376 A C 2.076 179.529 177.584 -0.218 0.000 1.181 376 A CA 1.963 53.992 52.037 -0.014 0.000 0.627 376 A CB -1.012 18.067 19.000 0.133 0.000 0.818 376 A HN 0.652 nan 8.150 nan 0.000 0.445 377 H N -1.287 117.402 119.070 -0.635 0.000 2.267 377 H HA -0.146 4.224 4.556 -0.310 0.000 0.297 377 H C 2.058 177.006 175.328 -0.632 0.000 1.080 377 H CA 1.669 56.989 56.048 -1.214 0.000 1.278 377 H CB -0.083 29.116 29.762 -0.939 0.000 1.365 377 H HN 0.338 nan 8.280 nan 0.000 0.489 378 M N 0.854 120.182 119.600 -0.453 0.000 2.159 378 M HA -0.143 4.151 4.480 -0.310 0.000 0.263 378 M C 1.707 177.874 176.300 -0.222 0.000 1.063 378 M CA 1.055 56.121 55.300 -0.390 0.000 1.110 378 M CB -0.781 31.638 32.600 -0.301 0.000 1.374 378 M HN 0.338 nan 8.290 nan 0.000 0.411 379 D N -0.020 120.283 120.400 -0.162 0.000 2.104 379 D HA -0.176 4.278 4.640 -0.310 0.000 0.194 379 D C 2.111 178.378 176.300 -0.054 0.000 0.994 379 D CA 1.284 55.233 54.000 -0.085 0.000 0.830 379 D CB -0.291 40.482 40.800 -0.046 0.000 0.959 379 D HN 0.161 nan 8.370 nan 0.000 0.452 380 R N 0.446 120.911 120.500 -0.058 0.000 2.075 380 R HA -0.052 4.103 4.340 -0.310 0.000 0.232 380 R C 2.123 178.442 176.300 0.030 0.000 1.126 380 R CA 0.734 56.853 56.100 0.031 0.000 0.963 380 R CB -0.964 29.414 30.300 0.131 0.000 0.858 380 R HN 0.098 nan 8.270 nan 0.000 0.435 381 L N 0.885 122.093 121.223 -0.025 0.000 2.042 381 L HA -0.120 4.034 4.340 -0.310 0.000 0.210 381 L C 2.199 179.109 176.870 0.067 0.000 1.076 381 L CA 2.128 56.991 54.840 0.039 0.000 0.749 381 L CB -0.743 41.275 42.059 -0.068 0.000 0.893 381 L HN 0.309 nan 8.230 nan 0.000 0.432 382 E N -0.329 119.857 120.200 -0.024 0.000 2.031 382 E HA -0.275 3.889 4.350 -0.310 0.000 0.193 382 E C 2.182 178.755 176.600 -0.044 0.000 0.994 382 E CA 1.674 58.042 56.400 -0.053 0.000 0.800 382 E CB -0.218 29.442 29.700 -0.067 0.000 0.752 382 E HN 0.527 nan 8.360 nan 0.000 0.447 383 E N -0.524 119.668 120.200 -0.013 0.000 2.085 383 E HA -0.193 3.971 4.350 -0.310 0.000 0.194 383 E C 1.984 178.592 176.600 0.014 0.000 0.994 383 E CA 1.623 58.027 56.400 0.007 0.000 0.801 383 E CB 0.014 29.736 29.700 0.037 0.000 0.743 383 E HN 0.218 nan 8.360 nan 0.000 0.453 384 V N 1.645 121.572 119.914 0.021 0.000 2.379 384 V HA -0.231 3.703 4.120 -0.310 0.000 0.245 384 V C 2.373 178.440 176.094 -0.045 0.000 1.044 384 V CA 1.852 64.140 62.300 -0.020 0.000 1.036 384 V CB -0.759 30.988 31.823 -0.128 0.000 0.664 384 V HN 0.424 nan 8.190 nan 0.000 0.453 385 N N 0.226 118.875 118.700 -0.085 0.000 2.104 385 N HA -0.219 4.335 4.740 -0.310 0.000 0.190 385 N C 1.911 177.267 175.510 -0.256 0.000 1.024 385 N CA 1.286 54.085 53.050 -0.418 0.000 0.853 385 N CB 0.027 38.123 38.487 -0.651 0.000 1.008 385 N HN 0.414 nan 8.380 nan 0.000 0.424 386 K N 0.996 121.309 120.400 -0.145 0.000 2.032 386 K HA -0.192 3.942 4.320 -0.310 0.000 0.209 386 K C 1.861 178.430 176.600 -0.052 0.000 1.048 386 K CA 1.132 57.364 56.287 -0.091 0.000 0.927 386 K CB -0.393 32.076 32.500 -0.053 0.000 0.712 386 K HN 0.436 nan 8.250 nan 0.000 0.441 387 E N 0.726 120.917 120.200 -0.014 0.000 2.152 387 E HA -0.082 4.082 4.350 -0.310 0.000 0.192 387 E C 2.104 178.733 176.600 0.048 0.000 0.983 387 E CA 0.388 56.810 56.400 0.037 0.000 0.818 387 E CB 0.082 29.839 29.700 0.095 0.000 0.758 387 E HN 0.216 nan 8.360 nan 0.000 0.467 388 I N 1.070 121.659 120.570 0.032 0.000 2.133 388 I HA -0.226 3.758 4.170 -0.310 0.000 0.238 388 I C 2.508 178.625 176.117 0.001 0.000 1.074 388 I CA 0.895 62.224 61.300 0.049 0.000 1.342 388 I CB -0.285 37.747 38.000 0.052 0.000 1.053 388 I HN 0.094 nan 8.210 nan 0.000 0.404 389 E N 0.315 120.480 120.200 -0.057 0.000 2.187 389 E HA -0.266 3.898 4.350 -0.310 0.000 0.199 389 E C 2.256 178.838 176.600 -0.030 0.000 1.004 389 E CA 1.860 58.225 56.400 -0.060 0.000 0.813 389 E CB -0.139 29.502 29.700 -0.099 0.000 0.736 389 E HN 0.373 nan 8.360 nan 0.000 0.468 390 S N -1.018 114.670 115.700 -0.019 0.000 2.475 390 S HA -0.033 4.251 4.470 -0.310 0.000 0.224 390 S C 1.858 176.460 174.600 0.003 0.000 1.042 390 S CA 1.284 59.479 58.200 -0.009 0.000 0.935 390 S CB 0.131 63.326 63.200 -0.009 0.000 0.801 390 S HN 0.362 nan 8.310 nan 0.000 0.509 391 T N -1.486 113.077 114.554 0.016 0.000 2.985 391 T HA 0.240 4.404 4.350 -0.310 0.000 0.254 391 T C 1.064 175.778 174.700 0.023 0.000 1.021 391 T CA 1.146 63.259 62.100 0.021 0.000 0.957 391 T CB -0.054 68.833 68.868 0.032 0.000 1.047 391 T HN 1.101 nan 8.240 nan 0.000 0.511 392 S N -1.053 114.666 115.700 0.032 0.000 2.857 392 S HA -0.190 4.094 4.470 -0.310 0.000 0.268 392 S C 0.259 174.896 174.600 0.062 0.000 1.297 392 S CA 1.306 59.528 58.200 0.037 0.000 1.280 392 S CB -2.725 60.486 63.200 0.017 0.000 1.562 392 S HN 1.089 nan 8.310 nan 0.000 0.661 393 T N -0.015 114.590 114.554 0.086 0.000 2.671 393 T HA 0.707 4.871 4.350 -0.310 0.000 0.300 393 T C -1.673 173.167 174.700 0.234 0.000 1.238 393 T CA -0.100 62.073 62.100 0.123 0.000 1.020 393 T CB 1.441 70.312 68.868 0.006 0.000 1.503 393 T HN 1.335 nan 8.240 nan 0.000 0.497 394 Y N -0.497 119.814 120.300 0.017 0.000 2.638 394 Y HA 0.806 5.171 4.550 -0.308 0.000 0.335 394 Y C -1.306 174.613 175.900 0.031 0.000 1.155 394 Y CA -1.270 56.852 58.100 0.036 0.000 1.046 394 Y CB 1.107 39.609 38.460 0.070 0.000 1.303 394 Y HN 0.327 nan 8.280 nan 0.000 0.460 395 Q N 2.144 121.959 119.800 0.026 0.000 2.293 395 Q HA 0.357 4.511 4.340 -0.310 0.000 0.261 395 Q C -1.148 174.869 176.000 0.027 0.000 0.960 395 Q CA -0.979 54.791 55.803 -0.053 0.000 0.882 395 Q CB 2.576 31.326 28.738 0.020 0.000 1.275 395 Q HN 0.709 nan 8.270 nan 0.000 0.445 396 L N 2.749 123.950 121.223 -0.038 0.000 2.453 396 L HA 0.082 4.236 4.340 -0.310 0.000 0.272 396 L C 0.670 177.572 176.870 0.053 0.000 1.182 396 L CA 0.505 55.380 54.840 0.058 0.000 0.858 396 L CB 0.181 42.251 42.059 0.019 0.000 1.120 396 L HN 0.274 nan 8.230 nan 0.000 0.474 397 K N 2.504 122.942 120.400 0.063 0.000 2.319 397 K HA 0.014 4.148 4.320 -0.310 0.000 0.265 397 K C 0.651 177.242 176.600 -0.016 0.000 1.000 397 K CA -0.371 55.930 56.287 0.023 0.000 0.943 397 K CB 0.466 32.976 32.500 0.016 0.000 0.950 397 K HN 0.455 nan 8.250 nan 0.000 0.485 398 D N 0.838 121.230 120.400 -0.014 0.000 2.133 398 D HA -0.163 4.291 4.640 -0.310 0.000 0.195 398 D C 1.759 178.042 176.300 -0.029 0.000 0.997 398 D CA 2.100 56.084 54.000 -0.027 0.000 0.840 398 D CB -0.248 40.543 40.800 -0.015 0.000 0.947 398 D HN 0.737 nan 8.370 nan 0.000 0.452 399 T N -1.109 113.428 114.554 -0.029 0.000 2.746 399 T HA -0.133 4.031 4.350 -0.310 0.000 0.267 399 T C 1.801 176.439 174.700 -0.104 0.000 1.039 399 T CA 1.153 63.244 62.100 -0.016 0.000 1.142 399 T CB -0.407 68.480 68.868 0.032 0.000 0.866 399 T HN 0.213 nan 8.240 nan 0.000 0.444 400 E N 0.883 120.920 120.200 -0.271 0.000 2.106 400 E HA 0.007 4.171 4.350 -0.310 0.000 0.192 400 E C 2.089 178.750 176.600 0.102 0.000 0.984 400 E CA 0.859 57.118 56.400 -0.236 0.000 0.806 400 E CB -0.306 29.326 29.700 -0.113 0.000 0.750 400 E HN 0.311 nan 8.360 nan 0.000 0.458 401 L N 1.032 122.255 121.223 -0.002 0.000 1.994 401 L HA -0.179 3.975 4.340 -0.310 0.000 0.208 401 L C 2.090 178.944 176.870 -0.026 0.000 1.071 401 L CA 1.593 56.389 54.840 -0.073 0.000 0.745 401 L CB -0.239 41.736 42.059 -0.141 0.000 0.892 401 L HN 0.095 nan 8.230 nan 0.000 0.431 402 I N -1.725 118.855 120.570 0.016 0.000 2.163 402 I HA -0.359 3.625 4.170 -0.310 0.000 0.243 402 I C 2.379 178.600 176.117 0.174 0.000 1.085 402 I CA 1.854 63.186 61.300 0.053 0.000 1.347 402 I CB -0.561 37.467 38.000 0.045 0.000 1.044 402 I HN 0.355 nan 8.210 nan 0.000 0.408 403 Y N 1.628 122.013 120.300 0.142 0.000 2.128 403 Y HA -0.242 4.122 4.550 -0.310 0.000 0.284 403 Y C 2.416 178.514 175.900 0.329 0.000 1.154 403 Y CA 1.786 60.053 58.100 0.280 0.000 1.149 403 Y CB -0.840 37.778 38.460 0.263 0.000 0.976 403 Y HN 0.103 nan 8.280 nan 0.000 0.505 404 G N -0.195 108.824 108.800 0.366 0.000 2.421 404 G HA2 -0.292 3.482 3.960 -0.310 0.000 0.216 404 G HA3 -0.292 3.482 3.960 -0.310 0.000 0.216 404 G C 1.821 176.713 174.900 -0.015 0.000 1.171 404 G CA 1.152 46.369 45.100 0.195 0.000 0.775 404 G HN 0.631 nan 8.290 nan 0.000 0.543 405 A N 0.724 123.518 122.820 -0.043 0.000 1.902 405 A HA -0.027 4.108 4.320 -0.310 0.000 0.217 405 A C 2.309 179.939 177.584 0.077 0.000 1.181 405 A CA 2.041 54.041 52.037 -0.060 0.000 0.623 405 A CB -0.381 18.589 19.000 -0.050 0.000 0.818 405 A HN 0.384 nan 8.150 nan 0.000 0.443 406 K N -1.540 118.948 120.400 0.146 0.000 2.097 406 K HA -0.153 3.981 4.320 -0.310 0.000 0.206 406 K C 1.913 178.574 176.600 0.101 0.000 1.049 406 K CA 1.674 58.122 56.287 0.269 0.000 0.933 406 K CB -0.257 32.441 32.500 0.330 0.000 0.717 406 K HN 0.664 nan 8.250 nan 0.000 0.442 407 H N -0.291 118.689 119.070 -0.149 0.000 2.436 407 H HA 0.075 4.445 4.556 -0.310 0.000 0.294 407 H C 1.860 177.063 175.328 -0.208 0.000 1.048 407 H CA 1.054 56.903 56.048 -0.331 0.000 1.353 407 H CB 0.028 29.494 29.762 -0.493 0.000 1.414 407 H HN 0.228 nan 8.280 nan 0.000 0.536 408 A N 0.534 123.298 122.820 -0.094 0.000 1.908 408 A HA -0.221 3.913 4.320 -0.310 0.000 0.218 408 A C 2.039 179.668 177.584 0.075 0.000 1.181 408 A CA 1.585 53.476 52.037 -0.244 0.000 0.627 408 A CB -0.979 17.524 19.000 -0.829 0.000 0.818 408 A HN 0.610 nan 8.150 nan 0.000 0.445 409 W N 0.792 122.124 121.300 0.052 0.000 2.378 409 W HA -0.121 4.356 4.660 -0.306 0.000 0.313 409 W C 2.370 178.857 176.519 -0.054 0.000 1.197 409 W CA 1.507 58.906 57.345 0.090 0.000 1.304 409 W CB -0.804 28.695 29.460 0.064 0.000 1.148 409 W HN 0.364 nan 8.180 nan 0.000 0.494 410 R N 0.239 120.640 120.500 -0.166 0.000 2.133 410 R HA -0.222 3.932 4.340 -0.310 0.000 0.247 410 R C 1.565 177.688 176.300 -0.294 0.000 1.151 410 R CA 1.979 57.734 56.100 -0.575 0.000 0.971 410 R CB -0.537 28.992 30.300 -1.284 0.000 0.866 410 R HN 0.129 nan 8.270 nan 0.000 0.447 411 N N 0.016 118.620 118.700 -0.160 0.000 2.412 411 N HA 0.023 4.577 4.740 -0.310 0.000 0.184 411 N C -0.392 175.101 175.510 -0.028 0.000 1.101 411 N CA 0.633 53.625 53.050 -0.097 0.000 0.881 411 N CB 0.463 38.906 38.487 -0.073 0.000 0.969 411 N HN 0.160 nan 8.380 nan 0.000 0.459 412 A N 1.090 123.949 122.820 0.066 0.000 2.545 412 A HA 0.166 4.300 4.320 -0.310 0.000 0.297 412 A C 1.397 178.993 177.584 0.020 0.000 1.340 412 A CA -0.189 51.898 52.037 0.083 0.000 1.016 412 A CB -0.204 18.905 19.000 0.181 0.000 1.122 412 A HN 0.279 nan 8.150 nan 0.000 0.537 413 S N 2.659 118.324 115.700 -0.058 0.000 2.474 413 S HA -0.131 4.153 4.470 -0.310 0.000 0.235 413 S C 1.420 175.975 174.600 -0.075 0.000 0.997 413 S CA 0.991 59.147 58.200 -0.073 0.000 0.949 413 S CB -0.179 62.936 63.200 -0.142 0.000 0.766 413 S HN 0.752 nan 8.310 nan 0.000 0.517 414 R N -0.346 120.078 120.500 -0.126 0.000 2.317 414 R HA 0.276 4.430 4.340 -0.310 0.000 0.208 414 R C 0.082 176.386 176.300 0.007 0.000 0.914 414 R CA -0.004 56.024 56.100 -0.121 0.000 1.060 414 R CB -0.018 30.015 30.300 -0.446 0.000 1.015 414 R HN 0.431 nan 8.270 nan 0.000 0.498 415 C N 0.488 119.792 119.300 0.007 0.000 2.255 415 C HA 0.229 4.503 4.460 -0.310 0.000 0.326 415 C C 1.932 176.896 174.990 -0.043 0.000 1.258 415 C CA -0.729 58.322 59.018 0.056 0.000 1.676 415 C CB 0.465 28.319 27.740 0.190 0.000 2.314 415 C HN 0.288 nan 8.230 nan 0.000 0.509 416 V N 5.988 125.827 119.914 -0.125 0.000 3.141 416 V HA 0.129 4.063 4.120 -0.310 0.000 0.265 416 V C 1.880 178.009 176.094 0.059 0.000 1.126 416 V CA 2.457 64.595 62.300 -0.270 0.000 1.141 416 V CB -0.215 31.484 31.823 -0.208 0.000 0.743 416 V HN 1.078 nan 8.190 nan 0.000 0.492 417 G N -0.898 107.974 108.800 0.121 0.000 3.141 417 G HA2 0.006 3.780 3.960 -0.310 0.000 0.218 417 G HA3 0.006 3.780 3.960 -0.310 0.000 0.218 417 G C 1.337 176.299 174.900 0.104 0.000 1.170 417 G CA -0.270 44.918 45.100 0.147 0.000 0.769 417 G HN 0.446 nan 8.290 nan 0.000 0.546 418 R N -0.154 120.361 120.500 0.025 0.000 2.328 418 R HA 0.103 4.257 4.340 -0.310 0.000 0.207 418 R C 2.073 177.867 176.300 -0.843 0.000 1.056 418 R CA 0.162 56.007 56.100 -0.425 0.000 1.016 418 R CB -0.233 29.930 30.300 -0.229 0.000 0.872 418 R HN 0.452 nan 8.270 nan 0.000 0.471 419 I N 0.962 121.164 120.570 -0.613 0.000 2.423 419 I HA -0.293 3.691 4.170 -0.310 0.000 0.254 419 I C 1.379 177.282 176.117 -0.357 0.000 1.151 419 I CA 1.446 62.474 61.300 -0.453 0.000 1.421 419 I CB 0.160 38.126 38.000 -0.057 0.000 1.079 419 I HN 0.195 nan 8.210 nan 0.000 0.431 420 Q N 0.479 120.038 119.800 -0.401 0.000 2.403 420 Q HA -0.094 4.061 4.340 -0.310 0.000 0.203 420 Q C 1.606 177.090 176.000 -0.860 0.000 0.932 420 Q CA 0.467 56.032 55.803 -0.396 0.000 0.945 420 Q CB -0.201 28.500 28.738 -0.062 0.000 1.045 420 Q HN 0.808 nan 8.270 nan 0.000 0.511 421 W N 1.078 121.621 121.300 -1.260 0.000 2.325 421 W HA -0.212 4.262 4.660 -0.311 0.000 0.299 421 W C 1.322 177.457 176.519 -0.639 0.000 1.215 421 W CA 1.552 57.957 57.345 -1.568 0.000 1.244 421 W CB -1.206 27.551 29.460 -1.172 0.000 1.140 421 W HN 0.170 nan 8.180 nan 0.000 0.523 422 S N 0.455 115.251 115.700 -1.507 0.000 2.522 422 S HA -0.014 4.270 4.470 -0.310 0.000 0.227 422 S C 1.010 175.319 174.600 -0.485 0.000 0.986 422 S CA 0.434 57.898 58.200 -1.226 0.000 0.929 422 S CB -0.372 61.873 63.200 -1.592 0.000 0.769 422 S HN 0.311 nan 8.310 nan 0.000 0.529 423 K N 1.056 121.263 120.400 -0.321 0.000 2.291 423 K HA 0.468 4.602 4.320 -0.310 0.000 0.242 423 K C -1.439 175.231 176.600 0.117 0.000 1.098 423 K CA -0.655 55.585 56.287 -0.078 0.000 1.036 423 K CB 0.123 32.603 32.500 -0.034 0.000 1.655 423 K HN 0.313 nan 8.250 nan 0.000 0.432 424 L N 2.782 124.066 121.223 0.103 0.000 2.470 424 L HA 0.330 4.484 4.340 -0.310 0.000 0.268 424 L C -1.408 175.462 176.870 -0.001 0.000 0.964 424 L CA -0.416 54.522 54.840 0.164 0.000 0.839 424 L CB 1.998 44.245 42.059 0.312 0.000 1.276 424 L HN 0.398 nan 8.230 nan 0.000 0.403 425 Q N 3.317 123.066 119.800 -0.085 0.000 2.314 425 Q HA 0.546 4.700 4.340 -0.310 0.000 0.257 425 Q C -1.564 174.125 176.000 -0.518 0.000 0.975 425 Q CA -0.188 55.407 55.803 -0.347 0.000 0.933 425 Q CB 1.251 29.724 28.738 -0.443 0.000 1.195 425 Q HN 0.545 nan 8.270 nan 0.000 0.426 426 V N 5.946 125.568 119.914 -0.487 0.000 2.370 426 V HA 0.407 4.341 4.120 -0.310 0.000 0.279 426 V C -0.622 175.133 176.094 -0.565 0.000 1.029 426 V CA -0.506 61.558 62.300 -0.394 0.000 0.870 426 V CB 0.438 32.137 31.823 -0.207 0.000 0.984 426 V HN 0.635 nan 8.190 nan 0.000 0.451 427 F N 2.658 122.494 119.950 -0.190 0.000 2.385 427 F HA 0.365 4.710 4.527 -0.302 0.000 0.360 427 F C 0.450 176.093 175.800 -0.261 0.000 1.122 427 F CA -1.084 56.800 58.000 -0.194 0.000 1.090 427 F CB 1.088 39.990 39.000 -0.163 0.000 1.150 427 F HN 0.434 nan 8.300 nan 0.000 0.472 428 D N 3.329 123.698 120.400 -0.052 0.000 2.374 428 D HA 0.347 4.801 4.640 -0.310 0.000 0.240 428 D C 0.152 176.278 176.300 -0.290 0.000 1.229 428 D CA 0.102 53.996 54.000 -0.177 0.000 0.895 428 D CB 1.031 41.768 40.800 -0.104 0.000 1.046 428 D HN 0.601 nan 8.370 nan 0.000 0.498 429 A N 4.603 127.066 122.820 -0.596 0.000 2.713 429 A HA 0.171 4.306 4.320 -0.310 0.000 0.296 429 A C 1.617 178.875 177.584 -0.543 0.000 1.255 429 A CA -0.407 51.014 52.037 -1.026 0.000 0.955 429 A CB -0.016 17.833 19.000 -1.918 0.000 1.149 429 A HN 0.538 nan 8.150 nan 0.000 0.538 430 R N 0.485 120.807 120.500 -0.297 0.000 2.280 430 R HA -0.082 4.072 4.340 -0.310 0.000 0.207 430 R C 0.841 177.085 176.300 -0.093 0.000 1.043 430 R CA 1.204 57.204 56.100 -0.167 0.000 1.006 430 R CB 0.058 30.310 30.300 -0.080 0.000 0.885 430 R HN 0.677 nan 8.270 nan 0.000 0.467 431 D N -0.571 119.804 120.400 -0.042 0.000 2.340 431 D HA -0.069 4.386 4.640 -0.310 0.000 0.220 431 D C 0.314 176.683 176.300 0.116 0.000 1.039 431 D CA -0.186 53.845 54.000 0.051 0.000 0.866 431 D CB -0.519 40.335 40.800 0.090 0.000 0.913 431 D HN -0.019 nan 8.370 nan 0.000 0.523 432 C N 1.435 120.794 119.300 0.099 0.000 2.642 432 C HA 0.357 4.631 4.460 -0.310 0.000 0.420 432 C C 1.857 176.995 174.990 0.247 0.000 1.349 432 C CA 0.904 60.063 59.018 0.234 0.000 1.821 432 C CB -0.186 27.735 27.740 0.301 0.000 2.637 432 C HN 0.579 nan 8.230 nan 0.000 0.605 433 T N 0.190 114.943 114.554 0.331 0.000 2.986 433 T HA 0.266 4.430 4.350 -0.310 0.000 0.264 433 T C 0.260 175.160 174.700 0.333 0.000 0.964 433 T CA 0.551 62.874 62.100 0.372 0.000 0.895 433 T CB -0.070 68.939 68.868 0.235 0.000 1.163 433 T HN 0.873 nan 8.240 nan 0.000 0.517 434 T N -1.862 112.874 114.554 0.303 0.000 2.883 434 T HA 0.803 4.967 4.350 -0.310 0.000 0.296 434 T C 1.350 176.167 174.700 0.194 0.000 1.117 434 T CA -0.224 62.004 62.100 0.212 0.000 1.006 434 T CB 1.461 70.455 68.868 0.211 0.000 1.191 434 T HN 0.059 nan 8.240 nan 0.000 0.508 435 A N 0.139 123.047 122.820 0.147 0.000 1.933 435 A HA -0.030 4.104 4.320 -0.310 0.000 0.218 435 A C 1.979 179.530 177.584 -0.054 0.000 1.175 435 A CA 1.883 53.972 52.037 0.088 0.000 0.628 435 A CB -1.495 17.625 19.000 0.200 0.000 0.814 435 A HN 1.014 nan 8.150 nan 0.000 0.444 436 H N -0.677 118.461 119.070 0.113 0.000 2.319 436 H HA -0.052 5.180 4.556 1.127 0.000 0.299 436 H C 2.395 177.725 175.328 0.004 0.000 1.092 436 H CA 1.801 57.862 56.048 0.021 0.000 1.302 436 H CB -0.333 29.541 29.762 0.187 0.000 1.373 436 H HN 0.485 nan 8.280 nan 0.000 0.497 437 G N 0.059 108.986 108.800 0.210 0.000 2.446 437 G HA2 -0.302 3.472 3.960 -0.310 0.000 0.217 437 G HA3 -0.302 3.472 3.960 -0.310 0.000 0.217 437 G C 1.641 176.706 174.900 0.274 0.000 1.168 437 G CA 1.177 46.410 45.100 0.222 0.000 0.771 437 G HN 0.296 nan 8.290 nan 0.000 0.551 438 M N -0.554 119.145 119.600 0.165 0.000 2.080 438 M HA 0.002 4.296 4.480 -0.310 0.000 0.260 438 M C 2.324 178.658 176.300 0.057 0.000 1.068 438 M CA 1.442 56.763 55.300 0.035 0.000 1.109 438 M CB -0.446 31.957 32.600 -0.329 0.000 1.342 438 M HN 0.316 nan 8.290 nan 0.000 0.405 439 F N 1.150 120.875 119.950 -0.375 0.000 2.095 439 F HA -0.311 4.092 4.527 -0.205 0.000 0.298 439 F C 2.157 177.846 175.800 -0.185 0.000 1.104 439 F CA 1.910 59.626 58.000 -0.474 0.000 1.232 439 F CB -0.219 38.090 39.000 -1.151 0.000 0.987 439 F HN 0.178 nan 8.300 nan 0.000 0.475 440 N N -0.320 118.210 118.700 -0.282 0.000 2.069 440 N HA -0.268 4.286 4.740 -0.310 0.000 0.191 440 N C 1.782 177.137 175.510 -0.258 0.000 1.031 440 N CA 2.061 54.907 53.050 -0.339 0.000 0.852 440 N CB -0.778 37.582 38.487 -0.211 0.000 1.018 440 N HN 0.478 nan 8.380 nan 0.000 0.423 441 Y N 0.187 120.445 120.300 -0.071 0.000 2.207 441 Y HA -0.099 4.261 4.550 -0.317 0.000 0.287 441 Y C 2.117 177.982 175.900 -0.058 0.000 1.156 441 Y CA 1.113 59.189 58.100 -0.040 0.000 1.182 441 Y CB -0.059 38.482 38.460 0.135 0.000 0.979 441 Y HN 0.139 nan 8.280 nan 0.000 0.521 442 I N -1.728 118.922 120.570 0.133 0.000 2.286 442 I HA -0.304 3.680 4.170 -0.310 0.000 0.245 442 I C 2.226 178.299 176.117 -0.074 0.000 1.104 442 I CA 0.628 61.959 61.300 0.052 0.000 1.397 442 I CB -0.398 37.636 38.000 0.057 0.000 1.072 442 I HN 0.279 nan 8.210 nan 0.000 0.417 443 C N 0.869 120.008 119.300 -0.268 0.000 2.413 443 C HA -0.143 4.131 4.460 -0.310 0.000 0.276 443 C C 2.586 177.485 174.990 -0.152 0.000 1.248 443 C CA 0.888 59.743 59.018 -0.271 0.000 1.742 443 C CB -1.441 26.014 27.740 -0.475 0.000 2.017 443 C HN 0.550 nan 8.230 nan 0.000 0.481 444 N N -0.098 118.493 118.700 -0.182 0.000 2.188 444 N HA -0.121 4.433 4.740 -0.310 0.000 0.184 444 N C 1.427 176.838 175.510 -0.165 0.000 1.018 444 N CA 1.330 54.262 53.050 -0.196 0.000 0.858 444 N CB -0.820 37.481 38.487 -0.310 0.000 0.989 444 N HN 0.750 nan 8.380 nan 0.000 0.426 445 H N 0.260 119.188 119.070 -0.237 0.000 2.290 445 H HA -0.034 4.336 4.556 -0.309 0.000 0.298 445 H C 1.804 177.162 175.328 0.050 0.000 1.087 445 H CA 1.696 57.687 56.048 -0.095 0.000 1.291 445 H CB 0.051 29.808 29.762 -0.009 0.000 1.369 445 H HN -0.089 nan 8.280 nan 0.000 0.492 446 V N 0.857 120.916 119.914 0.241 0.000 2.332 446 V HA -0.261 3.673 4.120 -0.310 0.000 0.248 446 V C 2.486 178.657 176.094 0.128 0.000 1.055 446 V CA 2.284 64.688 62.300 0.173 0.000 1.038 446 V CB -0.510 31.343 31.823 0.051 0.000 0.651 446 V HN 0.426 nan 8.190 nan 0.000 0.450 447 K N -1.030 119.416 120.400 0.076 0.000 2.025 447 K HA -0.215 3.919 4.320 -0.310 0.000 0.207 447 K C 2.273 178.923 176.600 0.083 0.000 1.049 447 K CA 1.718 58.037 56.287 0.053 0.000 0.933 447 K CB -0.338 32.171 32.500 0.015 0.000 0.714 447 K HN 0.508 nan 8.250 nan 0.000 0.438 448 Y N 0.863 121.166 120.300 0.005 0.000 2.128 448 Y HA -0.250 4.113 4.550 -0.312 0.000 0.284 448 Y C 1.970 177.919 175.900 0.082 0.000 1.154 448 Y CA 1.899 60.030 58.100 0.052 0.000 1.149 448 Y CB -0.405 38.119 38.460 0.107 0.000 0.976 448 Y HN 0.162 nan 8.280 nan 0.000 0.505 449 A N -0.775 122.170 122.820 0.208 0.000 1.898 449 A HA -0.148 3.986 4.320 -0.310 0.000 0.216 449 A C 2.212 179.836 177.584 0.067 0.000 1.181 449 A CA 2.178 54.306 52.037 0.151 0.000 0.620 449 A CB -1.296 17.855 19.000 0.251 0.000 0.819 449 A HN 0.514 nan 8.150 nan 0.000 0.442 450 T N -0.414 114.185 114.554 0.075 0.000 2.701 450 T HA -0.122 4.042 4.350 -0.310 0.000 0.263 450 T C 1.046 175.747 174.700 0.001 0.000 1.040 450 T CA 1.139 63.276 62.100 0.061 0.000 1.147 450 T CB -0.498 68.408 68.868 0.063 0.000 0.865 450 T HN 0.733 nan 8.240 nan 0.000 0.426 451 N N 0.905 119.577 118.700 -0.047 0.000 2.740 451 N HA -0.255 4.299 4.740 -0.310 0.000 0.248 451 N C -0.689 174.791 175.510 -0.050 0.000 1.062 451 N CA 0.571 53.568 53.050 -0.087 0.000 0.704 451 N CB -0.755 37.639 38.487 -0.156 0.000 0.968 451 N HN 0.499 nan 8.380 nan 0.000 0.547 452 K N -2.388 117.996 120.400 -0.026 0.000 3.088 452 K HA -0.260 3.874 4.320 -0.310 0.000 0.273 452 K C 0.952 177.537 176.600 -0.025 0.000 1.111 452 K CA 0.995 57.268 56.287 -0.022 0.000 0.803 452 K CB -1.815 30.669 32.500 -0.027 0.000 1.226 452 K HN 0.864 nan 8.250 nan 0.000 0.485 453 G N 0.640 109.432 108.800 -0.013 0.000 2.259 453 G HA2 -0.315 3.459 3.960 -0.310 0.000 0.217 453 G HA3 -0.315 3.459 3.960 -0.310 0.000 0.217 453 G C -0.133 174.757 174.900 -0.016 0.000 1.001 453 G CA 0.120 45.214 45.100 -0.010 0.000 0.627 453 G HN 0.467 nan 8.290 nan 0.000 0.501 454 N N 1.193 119.870 118.700 -0.038 0.000 3.034 454 N HA 0.414 4.968 4.740 -0.310 0.000 0.265 454 N C 0.085 175.565 175.510 -0.050 0.000 1.166 454 N CA -0.618 52.392 53.050 -0.066 0.000 1.081 454 N CB -0.095 38.347 38.487 -0.075 0.000 1.378 454 N HN 0.153 nan 8.380 nan 0.000 0.520 455 L N 2.510 123.730 121.223 -0.006 0.000 2.490 455 L HA 0.112 4.266 4.340 -0.310 0.000 0.274 455 L C 0.588 177.576 176.870 0.197 0.000 1.201 455 L CA 0.876 55.791 54.840 0.124 0.000 0.869 455 L CB 0.425 42.653 42.059 0.282 0.000 1.123 455 L HN 0.372 nan 8.230 nan 0.000 0.484 456 R N 1.681 122.292 120.500 0.186 0.000 2.561 456 R HA 0.442 4.596 4.340 -0.310 0.000 0.297 456 R C -0.558 175.902 176.300 0.267 0.000 0.969 456 R CA -0.679 55.554 56.100 0.221 0.000 0.879 456 R CB 1.632 31.931 30.300 -0.001 0.000 1.178 456 R HN 0.576 nan 8.270 nan 0.000 0.445 457 S N 1.538 117.400 115.700 0.271 0.000 2.549 457 S HA 0.404 4.688 4.470 -0.310 0.000 0.286 457 S C -0.219 174.445 174.600 0.106 0.000 1.314 457 S CA -0.217 58.046 58.200 0.105 0.000 1.062 457 S CB 1.115 64.341 63.200 0.044 0.000 0.865 457 S HN 0.693 nan 8.310 nan 0.000 0.498 458 A N 2.755 125.597 122.820 0.037 0.000 2.594 458 A HA 0.811 4.946 4.320 -0.310 0.000 0.295 458 A C -1.151 176.476 177.584 0.071 0.000 1.071 458 A CA -0.666 51.339 52.037 -0.052 0.000 0.685 458 A CB 1.171 20.055 19.000 -0.194 0.000 1.285 458 A HN 0.797 nan 8.150 nan 0.000 0.405 459 I N 0.557 121.168 120.570 0.068 0.000 2.647 459 I HA 0.681 4.665 4.170 -0.310 0.000 0.295 459 I C -0.912 175.337 176.117 0.220 0.000 1.078 459 I CA -0.157 61.296 61.300 0.255 0.000 1.048 459 I CB 2.438 40.532 38.000 0.156 0.000 1.239 459 I HN 0.608 nan 8.210 nan 0.000 0.421 460 T N 7.697 122.411 114.554 0.268 0.000 2.792 460 T HA 0.578 4.743 4.350 -0.310 0.000 0.280 460 T C -0.432 174.089 174.700 -0.299 0.000 0.990 460 T CA -0.249 61.851 62.100 0.000 0.000 0.960 460 T CB 1.004 69.878 68.868 0.010 0.000 0.939 460 T HN 0.299 nan 8.240 nan 0.000 0.439 461 I N 3.868 124.152 120.570 -0.477 0.000 2.382 461 I HA 0.411 4.395 4.170 -0.310 0.000 0.285 461 I C -0.506 175.258 176.117 -0.588 0.000 1.007 461 I CA -0.713 60.324 61.300 -0.439 0.000 1.142 461 I CB 0.830 38.557 38.000 -0.455 0.000 1.289 461 I HN 0.470 nan 8.210 nan 0.000 0.453 462 F N 6.613 126.471 119.950 -0.153 0.000 2.368 462 F HA 0.429 4.775 4.527 -0.300 0.000 0.308 462 F C -1.859 173.799 175.800 -0.237 0.000 1.198 462 F CA -2.130 55.692 58.000 -0.296 0.000 1.130 462 F CB -0.240 38.598 39.000 -0.269 0.000 1.300 462 F HN 0.210 nan 8.300 nan 0.000 0.537 463 P HA 0.033 nan 4.420 nan 0.000 0.269 463 P C -1.097 176.200 177.300 -0.004 0.000 1.209 463 P CA -0.340 62.640 63.100 -0.201 0.000 0.776 463 P CB 0.277 31.735 31.700 -0.403 0.000 0.876 464 Q N 2.373 122.131 119.800 -0.070 0.000 2.417 464 Q HA 0.166 4.320 4.340 -0.310 0.000 0.241 464 Q C 0.131 176.032 176.000 -0.164 0.000 1.008 464 Q CA -0.668 54.893 55.803 -0.403 0.000 0.901 464 Q CB 0.684 28.904 28.738 -0.863 0.000 1.259 464 Q HN 0.302 nan 8.270 nan 0.000 0.489 465 R N 0.697 121.091 120.500 -0.176 0.000 2.583 465 R HA -0.060 4.094 4.340 -0.310 0.000 0.274 465 R C 0.209 176.463 176.300 -0.078 0.000 0.998 465 R CA 1.258 57.319 56.100 -0.065 0.000 1.081 465 R CB 0.452 30.701 30.300 -0.085 0.000 0.940 465 R HN 0.962 nan 8.270 nan 0.000 0.413 466 T N -0.251 114.292 114.554 -0.018 0.000 3.610 466 T HA 0.008 4.172 4.350 -0.310 0.000 0.209 466 T C 0.858 175.538 174.700 -0.034 0.000 0.889 466 T CA 0.307 62.381 62.100 -0.043 0.000 1.469 466 T CB -0.263 68.569 68.868 -0.061 0.000 1.557 466 T HN 0.728 nan 8.240 nan 0.000 0.431 467 D N 0.684 121.070 120.400 -0.024 0.000 2.349 467 D HA 0.307 4.761 4.640 -0.310 0.000 0.214 467 D C 1.574 177.898 176.300 0.039 0.000 1.063 467 D CA 0.496 54.496 54.000 0.001 0.000 0.847 467 D CB -0.468 40.327 40.800 -0.009 0.000 0.933 467 D HN 0.919 nan 8.370 nan 0.000 0.513 468 G N 0.797 109.630 108.800 0.054 0.000 2.184 468 G HA2 -0.369 3.405 3.960 -0.310 0.000 0.264 468 G HA3 -0.369 3.405 3.960 -0.310 0.000 0.264 468 G C 0.937 175.882 174.900 0.076 0.000 0.975 468 G CA 0.449 45.581 45.100 0.052 0.000 0.642 468 G HN 0.450 nan 8.290 nan 0.000 0.536 469 K N -0.519 119.976 120.400 0.158 0.000 2.372 469 K HA 0.239 4.373 4.320 -0.310 0.000 0.200 469 K C 0.468 177.087 176.600 0.033 0.000 1.022 469 K CA 0.119 56.481 56.287 0.126 0.000 1.125 469 K CB 0.302 32.903 32.500 0.168 0.000 0.855 469 K HN 0.519 nan 8.250 nan 0.000 0.524 470 H N -0.333 118.731 119.070 -0.009 0.000 2.750 470 H HA 0.170 4.541 4.556 -0.310 0.000 0.239 470 H C -1.197 174.115 175.328 -0.026 0.000 1.210 470 H CA -0.885 55.146 56.048 -0.030 0.000 0.936 470 H CB 0.222 29.986 29.762 0.004 0.000 2.074 470 H HN -0.018 nan 8.280 nan 0.000 0.622 471 D N 0.436 120.877 120.400 0.068 0.000 2.455 471 D HA 0.022 4.476 4.640 -0.310 0.000 0.241 471 D C -0.045 176.268 176.300 0.021 0.000 1.138 471 D CA 0.391 54.447 54.000 0.095 0.000 0.877 471 D CB 0.446 41.283 40.800 0.063 0.000 1.187 471 D HN 0.105 nan 8.370 nan 0.000 0.451 472 F N 2.672 122.652 119.950 0.051 0.000 2.410 472 F HA 0.356 4.692 4.527 -0.318 0.000 0.348 472 F C 1.053 176.871 175.800 0.030 0.000 1.106 472 F CA -0.126 57.887 58.000 0.022 0.000 1.163 472 F CB 0.688 39.709 39.000 0.034 0.000 1.129 472 F HN -0.125 nan 8.300 nan 0.000 0.516 473 R N 2.033 122.620 120.500 0.146 0.000 2.651 473 R HA 0.500 4.654 4.340 -0.310 0.000 0.278 473 R C -1.640 174.766 176.300 0.176 0.000 1.010 473 R CA -0.979 55.212 56.100 0.153 0.000 0.896 473 R CB 2.017 32.405 30.300 0.147 0.000 1.211 473 R HN 0.343 nan 8.270 nan 0.000 0.456 474 V N 2.973 122.973 119.914 0.145 0.000 2.385 474 V HA 0.119 4.053 4.120 -0.310 0.000 0.269 474 V C 0.486 176.738 176.094 0.263 0.000 1.043 474 V CA -0.357 62.038 62.300 0.158 0.000 0.906 474 V CB 1.064 32.925 31.823 0.062 0.000 0.995 474 V HN 0.732 nan 8.190 nan 0.000 0.467 475 W N 2.418 123.748 121.300 0.049 0.000 2.402 475 W HA -0.007 4.484 4.660 -0.283 0.000 0.286 475 W C 1.103 177.655 176.519 0.054 0.000 1.221 475 W CA -0.164 57.282 57.345 0.167 0.000 1.257 475 W CB -0.672 29.029 29.460 0.403 0.000 1.120 475 W HN 0.540 nan 8.180 nan 0.000 0.551 476 N N 0.118 118.852 118.700 0.057 0.000 2.441 476 N HA -0.017 4.537 4.740 -0.310 0.000 0.251 476 N C 1.254 176.603 175.510 -0.270 0.000 1.242 476 N CA 0.958 53.738 53.050 -0.450 0.000 0.898 476 N CB 0.520 38.804 38.487 -0.338 0.000 1.100 476 N HN -0.098 nan 8.380 nan 0.000 0.443 477 S N 0.322 115.842 115.700 -0.300 0.000 2.436 477 S HA -0.014 4.270 4.470 -0.310 0.000 0.228 477 S C 0.288 174.784 174.600 -0.173 0.000 1.014 477 S CA 0.562 58.658 58.200 -0.173 0.000 0.950 477 S CB 0.045 63.197 63.200 -0.080 0.000 0.784 477 S HN 0.645 nan 8.310 nan 0.000 0.504 478 Q N -0.588 119.092 119.800 -0.201 0.000 2.389 478 Q HA 0.507 4.661 4.340 -0.310 0.000 0.277 478 Q C 0.161 176.014 176.000 -0.245 0.000 1.082 478 Q CA -0.511 55.167 55.803 -0.208 0.000 0.810 478 Q CB 2.034 30.693 28.738 -0.132 0.000 1.374 478 Q HN 0.088 nan 8.270 nan 0.000 0.422 479 L N 0.786 121.862 121.223 -0.246 0.000 2.079 479 L HA -0.027 4.127 4.340 -0.310 0.000 0.210 479 L C 0.543 177.254 176.870 -0.265 0.000 1.081 479 L CA 1.351 56.062 54.840 -0.214 0.000 0.752 479 L CB -0.064 41.873 42.059 -0.202 0.000 0.896 479 L HN 0.493 nan 8.230 nan 0.000 0.433 480 I N -0.023 120.294 120.570 -0.422 0.000 2.410 480 I HA 0.348 4.332 4.170 -0.310 0.000 0.286 480 I C -0.302 175.226 176.117 -0.982 0.000 1.009 480 I CA -0.322 60.566 61.300 -0.686 0.000 1.111 480 I CB 1.413 38.902 38.000 -0.852 0.000 1.262 480 I HN 0.082 nan 8.210 nan 0.000 0.443 481 R N 4.358 124.449 120.500 -0.683 0.000 2.764 481 R HA 0.520 4.674 4.340 -0.310 0.000 0.270 481 R C -1.675 174.422 176.300 -0.337 0.000 1.014 481 R CA -1.024 54.795 56.100 -0.469 0.000 0.904 481 R CB 2.678 32.880 30.300 -0.164 0.000 1.236 481 R HN 0.381 nan 8.270 nan 0.000 0.466 482 Y N 0.165 120.525 120.300 0.100 0.000 2.334 482 Y HA 0.470 4.834 4.550 -0.309 0.000 0.328 482 Y C 0.777 176.769 175.900 0.153 0.000 1.130 482 Y CA -0.802 57.412 58.100 0.190 0.000 1.163 482 Y CB 1.652 40.334 38.460 0.370 0.000 1.207 482 Y HN 0.630 nan 8.280 nan 0.000 0.471 483 A N 1.663 124.666 122.820 0.305 0.000 2.425 483 A HA 0.564 4.698 4.320 -0.310 0.000 0.242 483 A C 0.410 177.913 177.584 -0.135 0.000 1.077 483 A CA 0.297 52.356 52.037 0.037 0.000 0.781 483 A CB -0.192 18.850 19.000 0.070 0.000 1.020 483 A HN 0.889 nan 8.150 nan 0.000 0.494 484 G N -0.120 108.465 108.800 -0.359 0.000 2.590 484 G HA2 0.590 4.364 3.960 -0.310 0.000 0.310 484 G HA3 0.590 4.364 3.960 -0.310 0.000 0.310 484 G C -1.393 173.223 174.900 -0.473 0.000 1.347 484 G CA -0.304 44.612 45.100 -0.306 0.000 0.963 484 G HN 0.551 nan 8.290 nan 0.000 0.494 485 Y N 1.117 121.439 120.300 0.036 0.000 2.373 485 Y HA 0.429 4.791 4.550 -0.312 0.000 0.336 485 Y C 0.478 176.379 175.900 0.002 0.000 0.979 485 Y CA -1.156 56.959 58.100 0.025 0.000 1.080 485 Y CB 2.208 40.683 38.460 0.025 0.000 1.190 485 Y HN 0.226 nan 8.280 nan 0.000 0.446 486 K N 3.740 124.221 120.400 0.136 0.000 2.249 486 K HA 0.290 4.424 4.320 -0.310 0.000 0.280 486 K C -0.487 176.155 176.600 0.070 0.000 1.033 486 K CA -0.638 55.695 56.287 0.076 0.000 0.946 486 K CB 0.993 33.520 32.500 0.045 0.000 1.005 486 K HN 0.647 nan 8.250 nan 0.000 0.469 487 Q N 2.273 122.099 119.800 0.044 0.000 2.235 487 Q HA 0.180 4.334 4.340 -0.310 0.000 0.256 487 Q C -1.803 174.203 176.000 0.011 0.000 0.951 487 Q CA -1.973 53.843 55.803 0.023 0.000 0.890 487 Q CB 1.134 29.880 28.738 0.013 0.000 1.279 487 Q HN 0.267 nan 8.270 nan 0.000 0.444 488 P HA -0.242 nan 4.420 nan 0.000 0.218 488 P C 0.814 178.112 177.300 -0.002 0.000 1.154 488 P CA 1.564 64.663 63.100 -0.003 0.000 0.872 488 P CB 0.245 31.939 31.700 -0.010 0.000 0.790 489 D N -1.612 118.786 120.400 -0.003 0.000 2.244 489 D HA -0.191 4.263 4.640 -0.310 0.000 0.197 489 D C 1.595 177.896 176.300 0.001 0.000 1.006 489 D CA 2.269 56.267 54.000 -0.003 0.000 0.888 489 D CB -0.769 40.029 40.800 -0.003 0.000 0.912 489 D HN 0.257 nan 8.370 nan 0.000 0.452 490 G N -1.570 107.233 108.800 0.005 0.000 2.234 490 G HA2 -0.281 3.494 3.960 -0.310 0.000 0.235 490 G HA3 -0.281 3.494 3.960 -0.310 0.000 0.235 490 G C 0.559 175.464 174.900 0.009 0.000 0.997 490 G CA 0.832 45.936 45.100 0.007 0.000 0.623 490 G HN 0.764 nan 8.290 nan 0.000 0.514 491 S N -0.576 115.129 115.700 0.008 0.000 2.607 491 S HA 0.780 5.064 4.470 -0.310 0.000 0.272 491 S C -0.010 174.598 174.600 0.014 0.000 1.166 491 S CA 0.524 58.729 58.200 0.008 0.000 1.021 491 S CB 1.780 64.983 63.200 0.005 0.000 1.113 491 S HN 0.653 nan 8.310 nan 0.000 0.531 492 T N 1.490 116.049 114.554 0.007 0.000 2.848 492 T HA 0.502 4.666 4.350 -0.310 0.000 0.285 492 T C -1.081 173.622 174.700 0.006 0.000 0.995 492 T CA -0.632 61.473 62.100 0.009 0.000 0.970 492 T CB 1.125 69.982 68.868 -0.018 0.000 0.976 492 T HN 0.589 nan 8.240 nan 0.000 0.441 493 L N 3.323 124.581 121.223 0.059 0.000 2.307 493 L HA 0.680 4.834 4.340 -0.310 0.000 0.284 493 L C 0.697 177.618 176.870 0.084 0.000 1.023 493 L CA 0.642 55.525 54.840 0.073 0.000 0.810 493 L CB 0.459 42.586 42.059 0.113 0.000 1.231 493 L HN 0.973 nan 8.230 nan 0.000 0.423 494 G N 4.868 113.654 108.800 -0.024 0.000 2.512 494 G HA2 -0.249 3.525 3.960 -0.310 0.000 0.240 494 G HA3 -0.249 3.525 3.960 -0.310 0.000 0.240 494 G C -0.546 174.078 174.900 -0.459 0.000 1.246 494 G CA -0.015 45.036 45.100 -0.082 0.000 0.919 494 G HN 0.727 nan 8.290 nan 0.000 0.577 495 D N 1.589 121.823 120.400 -0.276 0.000 2.339 495 D HA 0.505 4.959 4.640 -0.310 0.000 0.241 495 D C -0.906 175.306 176.300 -0.147 0.000 1.183 495 D CA -1.829 51.973 54.000 -0.331 0.000 0.859 495 D CB 1.332 42.263 40.800 0.219 0.000 1.067 495 D HN -0.000 nan 8.370 nan 0.000 0.484 496 P HA -0.062 nan 4.420 nan 0.000 0.222 496 P C 0.895 178.202 177.300 0.011 0.000 1.147 496 P CA 0.729 63.793 63.100 -0.060 0.000 0.790 496 P CB 0.237 31.905 31.700 -0.053 0.000 0.780 497 A N -0.342 122.508 122.820 0.051 0.000 2.070 497 A HA -0.146 3.988 4.320 -0.310 0.000 0.220 497 A C 1.709 179.363 177.584 0.116 0.000 1.159 497 A CA 1.508 53.607 52.037 0.102 0.000 0.656 497 A CB -0.836 18.253 19.000 0.148 0.000 0.800 497 A HN 0.156 nan 8.150 nan 0.000 0.453 498 N N -0.980 117.777 118.700 0.094 0.000 2.200 498 N HA 0.139 4.693 4.740 -0.310 0.000 0.224 498 N C 1.099 176.645 175.510 0.061 0.000 1.179 498 N CA 0.183 53.303 53.050 0.116 0.000 0.877 498 N CB 0.663 39.229 38.487 0.130 0.000 1.072 498 N HN 0.168 nan 8.380 nan 0.000 0.519 499 V N 1.193 121.116 119.914 0.014 0.000 2.287 499 V HA -0.272 3.662 4.120 -0.310 0.000 0.248 499 V C 2.579 178.648 176.094 -0.041 0.000 1.053 499 V CA 1.896 64.175 62.300 -0.035 0.000 1.027 499 V CB -0.310 31.505 31.823 -0.013 0.000 0.646 499 V HN 0.361 nan 8.190 nan 0.000 0.447 500 Q N -1.139 118.651 119.800 -0.016 0.000 2.050 500 Q HA -0.249 3.905 4.340 -0.310 0.000 0.202 500 Q C 2.139 177.991 176.000 -0.247 0.000 0.980 500 Q CA 2.306 58.049 55.803 -0.101 0.000 0.840 500 Q CB -0.216 28.506 28.738 -0.028 0.000 0.898 500 Q HN 0.646 nan 8.270 nan 0.000 0.424 501 F N 0.558 120.310 119.950 -0.330 0.000 2.146 501 F HA -0.142 4.195 4.527 -0.317 0.000 0.298 501 F C 2.077 177.735 175.800 -0.238 0.000 1.096 501 F CA 1.785 59.552 58.000 -0.389 0.000 1.275 501 F CB -0.401 38.499 39.000 -0.168 0.000 1.008 501 F HN 0.003 nan 8.300 nan 0.000 0.480 502 T N 0.098 114.564 114.554 -0.146 0.000 2.788 502 T HA -0.196 3.968 4.350 -0.310 0.000 0.268 502 T C 1.732 176.339 174.700 -0.154 0.000 1.044 502 T CA 1.754 63.744 62.100 -0.183 0.000 1.139 502 T CB -0.337 68.419 68.868 -0.187 0.000 0.867 502 T HN 0.410 nan 8.240 nan 0.000 0.454 503 E N 0.532 120.637 120.200 -0.159 0.000 2.072 503 E HA -0.042 4.122 4.350 -0.310 0.000 0.191 503 E C 2.177 178.666 176.600 -0.185 0.000 0.985 503 E CA 0.861 57.189 56.400 -0.120 0.000 0.801 503 E CB -0.252 29.382 29.700 -0.110 0.000 0.750 503 E HN 0.497 nan 8.360 nan 0.000 0.452 504 I N 0.752 121.133 120.570 -0.316 0.000 2.286 504 I HA -0.298 3.686 4.170 -0.310 0.000 0.248 504 I C 2.437 178.361 176.117 -0.321 0.000 1.115 504 I CA 0.587 61.693 61.300 -0.324 0.000 1.392 504 I CB -0.304 37.469 38.000 -0.379 0.000 1.065 504 I HN 0.230 nan 8.210 nan 0.000 0.418 505 C N 0.761 119.793 119.300 -0.447 0.000 2.413 505 C HA -0.150 4.124 4.460 -0.310 0.000 0.276 505 C C 2.711 177.683 174.990 -0.031 0.000 1.248 505 C CA 0.299 59.124 59.018 -0.322 0.000 1.742 505 C CB -0.828 26.620 27.740 -0.488 0.000 2.017 505 C HN 0.429 nan 8.230 nan 0.000 0.481 506 I N 0.830 121.419 120.570 0.032 0.000 2.142 506 I HA -0.222 3.762 4.170 -0.310 0.000 0.240 506 I C 2.581 178.682 176.117 -0.027 0.000 1.078 506 I CA 1.578 62.918 61.300 0.067 0.000 1.343 506 I CB -1.786 36.251 38.000 0.061 0.000 1.046 506 I HN 0.484 nan 8.210 nan 0.000 0.405 507 Q N 0.372 120.120 119.800 -0.086 0.000 2.368 507 Q HA -0.202 3.952 4.340 -0.310 0.000 0.210 507 Q C 1.623 177.531 176.000 -0.154 0.000 0.982 507 Q CA 1.150 56.875 55.803 -0.129 0.000 0.884 507 Q CB 0.226 28.862 28.738 -0.170 0.000 0.933 507 Q HN 0.531 nan 8.270 nan 0.000 0.460 508 Q N -2.034 117.681 119.800 -0.142 0.000 2.282 508 Q HA 0.167 4.322 4.340 -0.310 0.000 0.206 508 Q C 0.896 176.842 176.000 -0.091 0.000 0.878 508 Q CA 0.797 56.516 55.803 -0.141 0.000 0.944 508 Q CB 1.650 30.288 28.738 -0.166 0.000 1.100 508 Q HN 0.490 nan 8.270 nan 0.000 0.509 509 G N 0.322 109.096 108.800 -0.044 0.000 2.205 509 G HA2 -0.203 3.571 3.960 -0.310 0.000 0.180 509 G HA3 -0.203 3.571 3.960 -0.310 0.000 0.180 509 G C -0.449 174.478 174.900 0.044 0.000 1.004 509 G CA -0.410 44.677 45.100 -0.021 0.000 0.670 509 G HN 0.265 nan 8.290 nan 0.000 0.496 510 W N 2.728 123.958 121.300 -0.118 0.000 2.257 510 W HA 0.528 4.996 4.660 -0.320 0.000 0.337 510 W C 0.508 176.998 176.519 -0.049 0.000 1.321 510 W CA 0.162 57.455 57.345 -0.087 0.000 1.267 510 W CB 0.489 29.895 29.460 -0.090 0.000 1.187 510 W HN 0.059 nan 8.180 nan 0.000 0.565 511 K N 5.396 125.463 120.400 -0.554 0.000 2.268 511 K HA 0.515 4.649 4.320 -0.310 0.000 0.276 511 K C -0.210 175.749 176.600 -1.069 0.000 1.080 511 K CA -0.471 55.469 56.287 -0.579 0.000 0.910 511 K CB 0.463 32.758 32.500 -0.342 0.000 1.163 511 K HN 0.458 nan 8.250 nan 0.000 0.465 512 A N 4.585 126.853 122.820 -0.920 0.000 2.366 512 A HA 0.296 4.430 4.320 -0.310 0.000 0.272 512 A C -1.699 175.577 177.584 -0.514 0.000 1.135 512 A CA -1.280 50.154 52.037 -1.005 0.000 0.804 512 A CB 0.225 19.030 19.000 -0.325 0.000 1.064 512 A HN 0.552 nan 8.150 nan 0.000 0.499 513 P HA -0.077 nan 4.420 nan 0.000 0.225 513 P C 0.213 177.394 177.300 -0.198 0.000 1.148 513 P CA 0.220 63.211 63.100 -0.181 0.000 0.779 513 P CB 0.082 31.761 31.700 -0.034 0.000 0.780 514 R N -1.180 119.127 120.500 -0.322 0.000 3.336 514 R HA -0.111 4.043 4.340 -0.310 0.000 0.260 514 R C 0.571 176.700 176.300 -0.284 0.000 1.032 514 R CA 0.785 56.504 56.100 -0.635 0.000 0.693 514 R CB -2.202 27.779 30.300 -0.533 0.000 1.134 514 R HN 0.380 nan 8.270 nan 0.000 0.433 515 G N -0.833 107.956 108.800 -0.018 0.000 2.820 515 G HA2 0.431 4.206 3.960 -0.310 0.000 0.291 515 G HA3 0.431 4.206 3.960 -0.310 0.000 0.291 515 G C 0.457 175.446 174.900 0.148 0.000 1.323 515 G CA -0.322 44.820 45.100 0.071 0.000 1.055 515 G HN 0.243 nan 8.290 nan 0.000 0.520 516 R N -1.499 119.019 120.500 0.031 0.000 2.200 516 R HA 0.206 4.360 4.340 -0.310 0.000 0.208 516 R C -0.070 175.960 176.300 -0.450 0.000 1.033 516 R CA 0.903 56.894 56.100 -0.180 0.000 1.000 516 R CB -0.121 29.999 30.300 -0.299 0.000 0.906 516 R HN 0.348 nan 8.270 nan 0.000 0.462 517 F N 0.950 120.950 119.950 0.082 0.000 2.576 517 F HA 0.283 4.623 4.527 -0.312 0.000 0.365 517 F C -1.042 174.861 175.800 0.172 0.000 1.506 517 F CA -1.171 56.712 58.000 -0.194 0.000 1.113 517 F CB 0.906 39.608 39.000 -0.497 0.000 1.293 517 F HN -0.151 nan 8.300 nan 0.000 0.540 518 D N 1.729 122.429 120.400 0.500 0.000 2.339 518 D HA 0.166 4.620 4.640 -0.310 0.000 0.241 518 D C 0.212 176.868 176.300 0.594 0.000 1.183 518 D CA 0.136 54.469 54.000 0.555 0.000 0.859 518 D CB 1.834 43.014 40.800 0.634 0.000 1.067 518 D HN -0.063 nan 8.370 nan 0.000 0.484 519 V N 3.889 124.096 119.914 0.488 0.000 2.493 519 V HA -0.064 3.870 4.120 -0.310 0.000 0.292 519 V C 1.091 177.261 176.094 0.126 0.000 1.016 519 V CA -0.115 62.318 62.300 0.220 0.000 1.097 519 V CB -0.093 31.805 31.823 0.126 0.000 0.947 519 V HN 0.367 nan 8.190 nan 0.000 0.479 520 L N 8.451 129.641 121.223 -0.055 0.000 2.467 520 L HA 0.278 4.432 4.340 -0.310 0.000 0.270 520 L C -1.643 175.045 176.870 -0.302 0.000 1.205 520 L CA -1.254 53.411 54.840 -0.292 0.000 0.828 520 L CB 0.550 42.550 42.059 -0.098 0.000 1.101 520 L HN 0.488 nan 8.230 nan 0.000 0.479 521 P HA 0.214 nan 4.420 nan 0.000 0.278 521 P C -0.989 176.245 177.300 -0.111 0.000 1.258 521 P CA -0.518 62.380 63.100 -0.337 0.000 0.811 521 P CB 0.829 32.175 31.700 -0.589 0.000 1.063 522 L N 1.234 122.458 121.223 0.002 0.000 2.371 522 L HA 0.331 4.485 4.340 -0.310 0.000 0.272 522 L C 0.586 177.518 176.870 0.102 0.000 1.124 522 L CA -0.464 54.441 54.840 0.108 0.000 0.816 522 L CB 0.130 42.284 42.059 0.159 0.000 1.129 522 L HN 0.214 nan 8.230 nan 0.000 0.448 523 L N 5.020 126.347 121.223 0.174 0.000 2.318 523 L HA 0.471 4.625 4.340 -0.310 0.000 0.277 523 L C -0.784 176.072 176.870 -0.023 0.000 1.008 523 L CA -0.255 54.594 54.840 0.015 0.000 0.846 523 L CB 1.088 43.170 42.059 0.039 0.000 1.220 523 L HN 0.471 nan 8.230 nan 0.000 0.423 524 L N 4.130 125.328 121.223 -0.042 0.000 2.322 524 L HA 0.489 4.643 4.340 -0.310 0.000 0.281 524 L C -0.245 176.530 176.870 -0.158 0.000 1.014 524 L CA -0.403 54.416 54.840 -0.035 0.000 0.815 524 L CB 1.895 43.976 42.059 0.036 0.000 1.247 524 L HN 0.566 nan 8.230 nan 0.000 0.421 525 Q N 3.184 122.890 119.800 -0.156 0.000 2.341 525 Q HA 0.703 4.857 4.340 -0.310 0.000 0.268 525 Q C -1.421 174.427 176.000 -0.253 0.000 1.013 525 Q CA -0.609 55.069 55.803 -0.209 0.000 0.798 525 Q CB 2.101 30.763 28.738 -0.126 0.000 1.253 525 Q HN 0.764 nan 8.270 nan 0.000 0.457 526 A N 4.221 126.822 122.820 -0.365 0.000 2.330 526 A HA 0.455 4.589 4.320 -0.310 0.000 0.327 526 A C 0.113 177.198 177.584 -0.831 0.000 1.155 526 A CA -0.470 51.094 52.037 -0.789 0.000 0.803 526 A CB 0.778 19.579 19.000 -0.333 0.000 1.208 526 A HN 1.014 nan 8.150 nan 0.000 0.477 527 N N 0.424 118.294 118.700 -1.384 0.000 2.725 527 N HA -0.214 4.340 4.740 -0.310 0.000 0.249 527 N C 1.023 176.333 175.510 -0.333 0.000 1.103 527 N CA 2.360 55.063 53.050 -0.579 0.000 0.707 527 N CB -1.048 37.279 38.487 -0.268 0.000 1.043 527 N HN 2.139 nan 8.380 nan 0.000 0.553 528 G N -1.517 107.099 108.800 -0.306 0.000 2.189 528 G HA2 -0.374 3.400 3.960 -0.310 0.000 0.267 528 G HA3 -0.374 3.400 3.960 -0.310 0.000 0.267 528 G C 0.364 175.193 174.900 -0.118 0.000 0.975 528 G CA 0.582 45.577 45.100 -0.175 0.000 0.644 528 G HN 0.563 nan 8.290 nan 0.000 0.537 529 N N 1.233 119.824 118.700 -0.181 0.000 2.326 529 N HA 0.234 4.788 4.740 -0.310 0.000 0.239 529 N C 0.049 175.476 175.510 -0.138 0.000 1.301 529 N CA -0.121 52.851 53.050 -0.129 0.000 0.909 529 N CB 0.249 38.660 38.487 -0.127 0.000 1.156 529 N HN 0.186 nan 8.380 nan 0.000 0.462 530 D N 1.358 121.696 120.400 -0.105 0.000 2.488 530 D HA 0.084 4.538 4.640 -0.310 0.000 0.238 530 D C -1.822 174.299 176.300 -0.298 0.000 1.138 530 D CA -0.387 53.493 54.000 -0.201 0.000 0.873 530 D CB 0.123 40.949 40.800 0.043 0.000 1.183 530 D HN 0.280 nan 8.370 nan 0.000 0.458 531 P HA 0.147 nan 4.420 nan 0.000 0.274 531 P C -0.600 176.483 177.300 -0.361 0.000 1.237 531 P CA -0.234 62.511 63.100 -0.592 0.000 0.793 531 P CB 1.181 32.107 31.700 -1.291 0.000 0.977 532 E N 0.509 120.534 120.200 -0.292 0.000 2.277 532 E HA 0.465 4.629 4.350 -0.310 0.000 0.266 532 E C -0.576 175.730 176.600 -0.490 0.000 0.901 532 E CA -1.009 55.171 56.400 -0.366 0.000 0.782 532 E CB 1.704 31.177 29.700 -0.379 0.000 1.228 532 E HN 0.345 nan 8.360 nan 0.000 0.424 533 L N 2.527 123.376 121.223 -0.623 0.000 2.326 533 L HA 0.452 4.606 4.340 -0.310 0.000 0.278 533 L C -1.001 175.319 176.870 -0.917 0.000 1.092 533 L CA -0.165 54.353 54.840 -0.537 0.000 0.810 533 L CB 0.265 42.119 42.059 -0.342 0.000 1.153 533 L HN 0.447 nan 8.230 nan 0.000 0.439 534 F N 0.818 120.539 119.950 -0.381 0.000 2.596 534 F HA 0.316 3.917 4.527 -1.543 0.000 0.311 534 F C -0.105 175.446 175.800 -0.415 0.000 1.116 534 F CA -0.688 56.931 58.000 -0.635 0.000 0.957 534 F CB 1.818 40.001 39.000 -1.362 0.000 1.250 534 F HN 0.340 nan 8.300 nan 0.000 0.444 535 Q N 3.599 123.335 119.800 -0.108 0.000 2.256 535 Q HA 0.550 4.704 4.340 -0.310 0.000 0.254 535 Q C -0.680 175.468 176.000 0.246 0.000 0.916 535 Q CA -0.521 55.328 55.803 0.076 0.000 0.932 535 Q CB 0.995 29.818 28.738 0.142 0.000 1.207 535 Q HN 0.673 nan 8.270 nan 0.000 0.426 536 I N 6.237 126.985 120.570 0.297 0.000 2.683 536 I HA 0.079 4.063 4.170 -0.310 0.000 0.286 536 I C -1.887 174.368 176.117 0.231 0.000 1.175 536 I CA -1.874 59.624 61.300 0.331 0.000 1.429 536 I CB 0.312 38.414 38.000 0.170 0.000 1.371 536 I HN 0.540 nan 8.210 nan 0.000 0.569 537 P HA 0.012 nan 4.420 nan 0.000 0.260 537 P C -2.006 175.358 177.300 0.107 0.000 1.185 537 P CA -0.705 62.482 63.100 0.146 0.000 0.763 537 P CB 0.093 31.854 31.700 0.102 0.000 0.776 538 P HA -0.218 nan 4.420 nan 0.000 0.217 538 P C 1.366 178.709 177.300 0.071 0.000 1.148 538 P CA 1.365 64.521 63.100 0.094 0.000 0.828 538 P CB -0.179 31.579 31.700 0.097 0.000 0.783 539 E N -0.031 120.206 120.200 0.061 0.000 2.409 539 E HA -0.121 4.043 4.350 -0.310 0.000 0.198 539 E C 1.578 178.200 176.600 0.037 0.000 1.024 539 E CA 0.928 57.355 56.400 0.045 0.000 0.861 539 E CB -1.029 28.694 29.700 0.038 0.000 0.788 539 E HN 0.326 nan 8.360 nan 0.000 0.521 540 L N 0.804 122.051 121.223 0.040 0.000 2.477 540 L HA 0.114 4.268 4.340 -0.310 0.000 0.220 540 L C 0.643 177.534 176.870 0.034 0.000 1.106 540 L CA 0.001 54.859 54.840 0.030 0.000 0.851 540 L CB 0.480 42.550 42.059 0.018 0.000 0.994 540 L HN -0.113 nan 8.230 nan 0.000 0.462 541 V N 2.350 122.288 119.914 0.040 0.000 2.322 541 V HA 0.109 4.043 4.120 -0.310 0.000 0.258 541 V C 0.103 176.227 176.094 0.050 0.000 1.074 541 V CA -0.507 61.814 62.300 0.035 0.000 0.909 541 V CB 0.979 32.818 31.823 0.026 0.000 1.090 541 V HN 0.064 nan 8.190 nan 0.000 0.486 542 L N 5.793 127.048 121.223 0.054 0.000 2.418 542 L HA 0.369 4.524 4.340 -0.310 0.000 0.274 542 L C 0.214 177.121 176.870 0.061 0.000 1.135 542 L CA 0.817 55.684 54.840 0.044 0.000 0.870 542 L CB 0.165 42.244 42.059 0.033 0.000 1.154 542 L HN 0.654 nan 8.230 nan 0.000 0.462 543 E N 3.228 123.447 120.200 0.032 0.000 2.299 543 E HA 0.600 4.764 4.350 -0.310 0.000 0.265 543 E C -1.395 175.159 176.600 -0.076 0.000 0.911 543 E CA -1.029 55.390 56.400 0.031 0.000 0.789 543 E CB 2.432 32.182 29.700 0.083 0.000 1.246 543 E HN 0.379 nan 8.360 nan 0.000 0.427 544 V N 3.443 123.283 119.914 -0.124 0.000 2.376 544 V HA 0.295 4.229 4.120 -0.310 0.000 0.287 544 V C -2.306 173.759 176.094 -0.048 0.000 1.015 544 V CA -1.964 60.213 62.300 -0.206 0.000 0.834 544 V CB 1.338 32.797 31.823 -0.607 0.000 1.001 544 V HN 0.545 nan 8.190 nan 0.000 0.428 545 P HA 0.215 nan 4.420 nan 0.000 0.271 545 P C -0.765 176.591 177.300 0.093 0.000 1.216 545 P CA -0.066 63.049 63.100 0.025 0.000 0.771 545 P CB 0.823 32.537 31.700 0.024 0.000 0.864 546 I N 4.615 125.287 120.570 0.170 0.000 2.304 546 I HA 0.289 4.273 4.170 -0.310 0.000 0.291 546 I C 1.168 177.492 176.117 0.345 0.000 1.018 546 I CA -0.408 61.060 61.300 0.280 0.000 1.260 546 I CB 0.216 38.466 38.000 0.416 0.000 1.390 546 I HN 0.397 nan 8.210 nan 0.000 0.475 547 R N 5.189 125.839 120.500 0.251 0.000 2.892 547 R HA 0.528 4.682 4.340 -0.310 0.000 0.265 547 R C -0.982 175.321 176.300 0.006 0.000 1.025 547 R CA -0.693 55.546 56.100 0.231 0.000 0.982 547 R CB 2.031 32.452 30.300 0.202 0.000 1.185 547 R HN 0.551 nan 8.270 nan 0.000 0.484 548 H N 1.937 120.851 119.070 -0.261 0.000 2.457 548 H HA 0.271 4.641 4.556 -0.310 0.000 0.335 548 H C -1.718 173.279 175.328 -0.552 0.000 1.115 548 H CA -2.022 53.703 56.048 -0.539 0.000 1.219 548 H CB 2.413 31.761 29.762 -0.690 0.000 1.471 548 H HN 0.343 nan 8.280 nan 0.000 0.491 549 P HA -0.065 nan 4.420 nan 0.000 0.220 549 P C 0.781 177.761 177.300 -0.534 0.000 1.148 549 P CA 1.096 63.523 63.100 -1.122 0.000 0.803 549 P CB 0.751 31.579 31.700 -1.454 0.000 0.782 550 K N -1.595 118.577 120.400 -0.380 0.000 2.313 550 K HA 0.172 4.306 4.320 -0.310 0.000 0.197 550 K C 0.523 176.983 176.600 -0.233 0.000 1.061 550 K CA 0.099 56.192 56.287 -0.324 0.000 0.980 550 K CB 0.245 32.433 32.500 -0.520 0.000 0.888 550 K HN 0.083 nan 8.250 nan 0.000 0.502 551 F N 1.715 121.600 119.950 -0.108 0.000 2.350 551 F HA 0.096 4.437 4.527 -0.310 0.000 0.365 551 F C 0.704 176.226 175.800 -0.464 0.000 1.122 551 F CA -1.084 56.598 58.000 -0.530 0.000 1.139 551 F CB 1.195 39.483 39.000 -1.187 0.000 1.220 551 F HN -0.062 nan 8.300 nan 0.000 0.499 552 D N 3.447 123.796 120.400 -0.086 0.000 2.133 552 D HA -0.224 4.230 4.640 -0.310 0.000 0.195 552 D C 2.043 178.371 176.300 0.046 0.000 0.997 552 D CA 1.635 55.639 54.000 0.007 0.000 0.840 552 D CB -0.087 40.769 40.800 0.094 0.000 0.947 552 D HN 0.688 nan 8.370 nan 0.000 0.452 553 W N -0.358 121.047 121.300 0.174 0.000 2.595 553 W HA 0.003 4.476 4.660 -0.310 0.000 0.257 553 W C 1.685 178.284 176.519 0.134 0.000 1.267 553 W CA -0.371 57.038 57.345 0.107 0.000 1.300 553 W CB -1.266 28.210 29.460 0.027 0.000 1.120 553 W HN -0.105 nan 8.180 nan 0.000 0.618 554 F N 3.887 123.720 119.950 -0.196 0.000 2.126 554 F HA -0.282 4.059 4.527 -0.311 0.000 0.299 554 F C 2.716 178.584 175.800 0.113 0.000 1.096 554 F CA 3.307 61.262 58.000 -0.075 0.000 1.255 554 F CB -0.193 38.657 39.000 -0.251 0.000 0.997 554 F HN -0.147 nan 8.300 nan 0.000 0.479 555 K N -0.598 119.977 120.400 0.291 0.000 2.113 555 K HA -0.232 3.902 4.320 -0.310 0.000 0.208 555 K C 1.208 177.889 176.600 0.135 0.000 1.047 555 K CA 2.039 58.454 56.287 0.212 0.000 0.928 555 K CB -0.703 31.897 32.500 0.167 0.000 0.716 555 K HN 0.218 nan 8.250 nan 0.000 0.446 556 D N 0.941 121.424 120.400 0.138 0.000 2.363 556 D HA 0.011 4.465 4.640 -0.310 0.000 0.226 556 D C 1.678 178.012 176.300 0.058 0.000 1.020 556 D CA 0.460 54.521 54.000 0.103 0.000 0.892 556 D CB 0.077 40.950 40.800 0.121 0.000 0.900 556 D HN 0.267 nan 8.370 nan 0.000 0.531 557 L N -0.193 121.036 121.223 0.011 0.000 2.376 557 L HA 0.022 4.176 4.340 -0.310 0.000 0.219 557 L C 1.577 178.448 176.870 0.001 0.000 1.133 557 L CA 0.707 55.514 54.840 -0.055 0.000 0.816 557 L CB -0.214 41.707 42.059 -0.231 0.000 0.933 557 L HN 0.129 nan 8.230 nan 0.000 0.449 558 G N 0.271 109.098 108.800 0.045 0.000 2.137 558 G HA2 -0.257 3.517 3.960 -0.310 0.000 0.237 558 G HA3 -0.257 3.517 3.960 -0.310 0.000 0.237 558 G C 0.065 175.054 174.900 0.149 0.000 1.002 558 G CA -0.265 44.898 45.100 0.106 0.000 0.702 558 G HN 0.208 nan 8.290 nan 0.000 0.515 559 L N 0.099 121.356 121.223 0.056 0.000 2.350 559 L HA 0.711 4.865 4.340 -0.310 0.000 0.275 559 L C 0.665 177.472 176.870 -0.104 0.000 1.099 559 L CA -0.383 54.442 54.840 -0.024 0.000 0.808 559 L CB 1.390 43.381 42.059 -0.112 0.000 1.149 559 L HN 0.467 nan 8.230 nan 0.000 0.442 560 K N 1.874 122.036 120.400 -0.398 0.000 2.555 560 K HA 0.514 4.648 4.320 -0.310 0.000 0.279 560 K C -1.906 174.687 176.600 -0.011 0.000 0.986 560 K CA -1.033 55.123 56.287 -0.217 0.000 0.880 560 K CB 2.420 34.726 32.500 -0.324 0.000 1.474 560 K HN 0.553 nan 8.250 nan 0.000 0.433 561 W N 2.207 123.496 121.300 -0.019 0.000 3.032 561 W HA 0.388 4.866 4.660 -0.305 0.000 0.341 561 W C -1.182 175.444 176.519 0.179 0.000 1.202 561 W CA -0.923 56.479 57.345 0.095 0.000 1.132 561 W CB 1.790 31.212 29.460 -0.064 0.000 1.465 561 W HN 0.712 nan 8.180 nan 0.000 0.576 562 Y N 0.130 120.360 120.300 -0.116 0.000 2.307 562 Y HA 0.560 4.927 4.550 -0.304 0.000 0.324 562 Y C 0.961 177.089 175.900 0.380 0.000 1.238 562 Y CA -0.157 57.948 58.100 0.009 0.000 1.280 562 Y CB 0.377 38.695 38.460 -0.236 0.000 1.248 562 Y HN 0.444 nan 8.280 nan 0.000 0.508 563 G N 1.563 110.619 108.800 0.427 0.000 2.551 563 G HA2 -0.018 3.756 3.960 -0.310 0.000 0.216 563 G HA3 -0.018 3.756 3.960 -0.310 0.000 0.216 563 G C -0.252 174.987 174.900 0.564 0.000 1.137 563 G CA 0.051 45.461 45.100 0.517 0.000 0.798 563 G HN 0.522 nan 8.290 nan 0.000 0.536 564 L N 2.632 124.145 121.223 0.483 0.000 2.264 564 L HA 0.469 4.623 4.340 -0.310 0.000 0.287 564 L C -2.297 174.715 176.870 0.235 0.000 1.039 564 L CA -2.777 52.237 54.840 0.289 0.000 0.829 564 L CB 1.576 43.741 42.059 0.177 0.000 1.211 564 L HN -0.168 nan 8.230 nan 0.000 0.427 565 P HA 0.352 nan 4.420 nan 0.000 0.287 565 P C -1.364 175.842 177.300 -0.155 0.000 1.294 565 P CA -0.356 62.608 63.100 -0.226 0.000 0.776 565 P CB 1.440 32.645 31.700 -0.824 0.000 0.889 566 A N 4.197 126.923 122.820 -0.157 0.000 2.745 566 A HA 0.377 4.511 4.320 -0.310 0.000 0.301 566 A C -0.462 176.886 177.584 -0.393 0.000 1.188 566 A CA -0.594 51.289 52.037 -0.256 0.000 0.746 566 A CB 0.595 19.476 19.000 -0.197 0.000 1.207 566 A HN 0.287 nan 8.150 nan 0.000 0.432 567 V N 2.756 122.270 119.914 -0.667 0.000 2.470 567 V HA 0.260 4.194 4.120 -0.310 0.000 0.276 567 V C 1.226 176.878 176.094 -0.737 0.000 1.040 567 V CA 1.186 63.043 62.300 -0.740 0.000 1.008 567 V CB 1.052 32.280 31.823 -0.992 0.000 0.990 567 V HN 1.063 nan 8.190 nan 0.000 0.477 568 S N 1.911 117.372 115.700 -0.397 0.000 2.701 568 S HA 0.058 4.342 4.470 -0.310 0.000 0.242 568 S C 0.856 175.368 174.600 -0.147 0.000 1.025 568 S CA -0.073 57.977 58.200 -0.250 0.000 1.016 568 S CB -0.095 62.996 63.200 -0.181 0.000 0.977 568 S HN 0.801 nan 8.310 nan 0.000 0.546 569 N N 1.094 119.694 118.700 -0.167 0.000 2.205 569 N HA 0.279 4.833 4.740 -0.310 0.000 0.201 569 N C 0.116 175.549 175.510 -0.128 0.000 1.128 569 N CA -0.246 52.709 53.050 -0.158 0.000 0.867 569 N CB -0.247 38.115 38.487 -0.208 0.000 0.996 569 N HN 0.379 nan 8.380 nan 0.000 0.503 570 M N 0.413 120.002 119.600 -0.020 0.000 2.371 570 M HA 0.358 4.652 4.480 -0.310 0.000 0.301 570 M C -0.580 175.829 176.300 0.180 0.000 1.173 570 M CA -0.874 54.492 55.300 0.109 0.000 1.020 570 M CB 1.958 34.715 32.600 0.263 0.000 1.490 570 M HN 0.020 nan 8.290 nan 0.000 0.485 571 L N 2.393 123.735 121.223 0.199 0.000 2.325 571 L HA 0.486 4.641 4.340 -0.310 0.000 0.281 571 L C -1.396 175.598 176.870 0.208 0.000 1.004 571 L CA -0.944 54.003 54.840 0.178 0.000 0.823 571 L CB 1.294 43.398 42.059 0.075 0.000 1.236 571 L HN 0.545 nan 8.230 nan 0.000 0.415 572 L N 5.061 126.410 121.223 0.210 0.000 2.281 572 L HA 0.402 4.556 4.340 -0.310 0.000 0.285 572 L C -0.339 176.573 176.870 0.069 0.000 1.074 572 L CA 0.444 55.291 54.840 0.013 0.000 0.817 572 L CB 1.085 43.150 42.059 0.009 0.000 1.168 572 L HN 0.705 nan 8.230 nan 0.000 0.434 573 E N 5.864 126.028 120.200 -0.060 0.000 2.145 573 E HA 0.483 4.647 4.350 -0.310 0.000 0.270 573 E C -1.448 175.094 176.600 -0.097 0.000 0.906 573 E CA -0.512 55.863 56.400 -0.041 0.000 0.761 573 E CB 0.983 30.651 29.700 -0.053 0.000 1.116 573 E HN 0.697 nan 8.360 nan 0.000 0.408 574 I N 3.241 123.761 120.570 -0.084 0.000 2.447 574 I HA 0.318 4.302 4.170 -0.310 0.000 0.287 574 I C 0.759 176.635 176.117 -0.402 0.000 1.023 574 I CA -0.664 60.446 61.300 -0.317 0.000 1.083 574 I CB 2.034 39.822 38.000 -0.354 0.000 1.245 574 I HN 0.861 nan 8.210 nan 0.000 0.434 575 G N 4.225 112.726 108.800 -0.498 0.000 2.341 575 G HA2 -0.137 3.637 3.960 -0.310 0.000 0.292 575 G HA3 -0.137 3.637 3.960 -0.310 0.000 0.292 575 G C 1.052 175.985 174.900 0.055 0.000 1.021 575 G CA 0.791 45.802 45.100 -0.148 0.000 0.905 575 G HN 1.570 nan 8.290 nan 0.000 0.508 576 G N -2.053 106.742 108.800 -0.009 0.000 2.212 576 G HA2 -0.265 3.509 3.960 -0.310 0.000 0.266 576 G HA3 -0.265 3.509 3.960 -0.310 0.000 0.266 576 G C 0.534 175.402 174.900 -0.054 0.000 0.978 576 G CA 0.687 45.792 45.100 0.009 0.000 0.632 576 G HN 1.359 nan 8.290 nan 0.000 0.537 577 L N 0.533 121.670 121.223 -0.143 0.000 2.395 577 L HA 0.579 4.733 4.340 -0.310 0.000 0.269 577 L C 0.414 177.050 176.870 -0.390 0.000 1.133 577 L CA -0.389 54.250 54.840 -0.334 0.000 0.812 577 L CB 1.045 42.793 42.059 -0.518 0.000 1.125 577 L HN 0.134 nan 8.230 nan 0.000 0.452 578 E N 2.529 122.427 120.200 -0.504 0.000 2.155 578 E HA 0.342 4.506 4.350 -0.310 0.000 0.264 578 E C -1.483 174.823 176.600 -0.490 0.000 0.886 578 E CA -0.387 55.808 56.400 -0.341 0.000 0.752 578 E CB 1.438 31.032 29.700 -0.178 0.000 1.133 578 E HN 0.283 nan 8.360 nan 0.000 0.414 579 F N 1.954 121.881 119.950 -0.039 0.000 2.303 579 F HA 0.098 4.438 4.527 -0.313 0.000 0.368 579 F C 1.491 177.325 175.800 0.057 0.000 1.105 579 F CA -0.464 57.536 58.000 0.000 0.000 1.153 579 F CB 1.118 40.101 39.000 -0.028 0.000 1.362 579 F HN 0.394 nan 8.300 nan 0.000 0.511 580 S N 1.217 117.026 115.700 0.181 0.000 2.522 580 S HA 0.334 4.618 4.470 -0.310 0.000 0.227 580 S C 0.730 175.439 174.600 0.182 0.000 0.986 580 S CA 0.191 58.476 58.200 0.142 0.000 0.929 580 S CB 0.132 63.389 63.200 0.095 0.000 0.769 580 S HN 0.493 nan 8.310 nan 0.000 0.529 581 A N 0.927 123.913 122.820 0.276 0.000 2.375 581 A HA 0.604 4.739 4.320 -0.310 0.000 0.291 581 A C -0.160 177.663 177.584 0.398 0.000 1.160 581 A CA -0.616 51.610 52.037 0.316 0.000 0.747 581 A CB 0.414 19.614 19.000 0.334 0.000 1.170 581 A HN 1.035 nan 8.150 nan 0.000 0.458 582 C N 0.627 120.110 119.300 0.305 0.000 3.090 582 C HA 0.436 4.710 4.460 -0.310 0.000 0.227 582 C C -2.845 172.290 174.990 0.241 0.000 1.753 582 C CA -1.581 57.593 59.018 0.259 0.000 1.152 582 C CB -0.421 27.502 27.740 0.305 0.000 2.036 582 C HN 0.562 nan 8.230 nan 0.000 0.610 583 P HA 0.278 nan 4.420 nan 0.000 0.264 583 P C -0.526 176.783 177.300 0.016 0.000 1.183 583 P CA 1.103 64.155 63.100 -0.081 0.000 0.763 583 P CB 0.343 31.959 31.700 -0.140 0.000 0.807 584 F N -0.104 119.777 119.950 -0.116 0.000 2.613 584 F HA 0.800 5.143 4.527 -0.308 0.000 0.314 584 F C -0.732 174.989 175.800 -0.132 0.000 1.075 584 F CA -1.232 56.719 58.000 -0.082 0.000 0.945 584 F CB 1.583 40.423 39.000 -0.266 0.000 1.310 584 F HN 0.402 nan 8.300 nan 0.000 0.467 585 S N -0.130 115.682 115.700 0.186 0.000 2.537 585 S HA 0.899 5.183 4.470 -0.310 0.000 0.270 585 S C -0.743 173.825 174.600 -0.053 0.000 1.142 585 S CA -0.173 58.056 58.200 0.049 0.000 0.870 585 S CB 1.407 64.710 63.200 0.172 0.000 1.112 585 S HN 1.471 nan 8.310 nan 0.000 0.466 586 G N 0.214 108.926 108.800 -0.146 0.000 3.088 586 G HA2 0.747 4.521 3.960 -0.310 0.000 0.197 586 G HA3 0.747 4.521 3.960 -0.310 0.000 0.197 586 G C -1.344 173.545 174.900 -0.018 0.000 1.611 586 G CA -0.149 44.781 45.100 -0.284 0.000 0.771 586 G HN 1.245 nan 8.290 nan 0.000 0.789 587 W N -1.624 119.674 121.300 -0.004 0.000 3.146 587 W HA 0.762 5.235 4.660 -0.311 0.000 0.319 587 W C -1.705 174.815 176.519 0.001 0.000 1.258 587 W CA -2.271 55.085 57.345 0.019 0.000 1.189 587 W CB 0.301 29.817 29.460 0.094 0.000 1.412 587 W HN 0.434 nan 8.180 nan 0.000 0.567 588 Y N 2.667 123.156 120.300 0.316 0.000 2.336 588 Y HA 0.293 4.657 4.550 -0.310 0.000 0.331 588 Y C 1.042 177.008 175.900 0.111 0.000 1.211 588 Y CA -0.662 57.500 58.100 0.103 0.000 1.346 588 Y CB 1.249 39.669 38.460 -0.066 0.000 1.271 588 Y HN 0.442 nan 8.280 nan 0.000 0.538 589 M N 2.331 122.080 119.600 0.248 0.000 2.233 589 M HA 0.291 4.585 4.480 -0.310 0.000 0.355 589 M C 1.138 177.429 176.300 -0.014 0.000 1.191 589 M CA 0.112 55.487 55.300 0.125 0.000 1.101 589 M CB 1.163 33.816 32.600 0.088 0.000 1.592 589 M HN 0.894 nan 8.290 nan 0.000 0.461 590 G N 1.236 109.988 108.800 -0.080 0.000 2.442 590 G HA2 -0.254 3.520 3.960 -0.310 0.000 0.219 590 G HA3 -0.254 3.520 3.960 -0.310 0.000 0.219 590 G C 1.182 175.917 174.900 -0.276 0.000 1.141 590 G CA 1.514 46.478 45.100 -0.227 0.000 0.763 590 G HN 0.887 nan 8.290 nan 0.000 0.554 591 T N -0.636 113.795 114.554 -0.205 0.000 2.849 591 T HA -0.072 4.092 4.350 -0.310 0.000 0.270 591 T C 1.921 176.446 174.700 -0.290 0.000 1.066 591 T CA 1.641 63.580 62.100 -0.269 0.000 1.130 591 T CB -0.296 68.382 68.868 -0.316 0.000 0.864 591 T HN 0.524 nan 8.240 nan 0.000 0.481 592 E N 1.003 121.047 120.200 -0.261 0.000 2.058 592 E HA -0.067 4.097 4.350 -0.310 0.000 0.194 592 E C 2.122 178.411 176.600 -0.518 0.000 0.997 592 E CA 1.535 57.780 56.400 -0.259 0.000 0.801 592 E CB -0.357 29.326 29.700 -0.029 0.000 0.746 592 E HN 0.595 nan 8.360 nan 0.000 0.450 593 I N 0.359 120.434 120.570 -0.824 0.000 2.206 593 I HA -0.093 3.891 4.170 -0.310 0.000 0.239 593 I C 2.601 178.139 176.117 -0.966 0.000 1.078 593 I CA 1.147 61.691 61.300 -1.259 0.000 1.367 593 I CB -0.509 36.612 38.000 -1.464 0.000 1.078 593 I HN 0.117 nan 8.210 nan 0.000 0.413 594 G N 0.259 108.706 108.800 -0.589 0.000 2.421 594 G HA2 -0.086 3.688 3.960 -0.310 0.000 0.217 594 G HA3 -0.086 3.688 3.960 -0.310 0.000 0.217 594 G C 1.601 176.421 174.900 -0.133 0.000 1.143 594 G CA 0.782 45.729 45.100 -0.254 0.000 0.784 594 G HN 0.224 nan 8.290 nan 0.000 0.541 595 V N 0.113 119.903 119.914 -0.207 0.000 2.436 595 V HA 0.085 4.019 4.120 -0.310 0.000 0.240 595 V C 2.779 178.796 176.094 -0.130 0.000 1.040 595 V CA 0.897 63.110 62.300 -0.145 0.000 1.052 595 V CB -0.220 31.491 31.823 -0.187 0.000 0.707 595 V HN 0.101 nan 8.190 nan 0.000 0.469 596 R N 0.937 121.323 120.500 -0.191 0.000 2.052 596 R HA 0.051 4.205 4.340 -0.310 0.000 0.226 596 R C 2.071 178.304 176.300 -0.112 0.000 1.145 596 R CA 1.189 57.201 56.100 -0.147 0.000 0.952 596 R CB -1.259 28.943 30.300 -0.164 0.000 0.847 596 R HN 0.465 nan 8.270 nan 0.000 0.431 597 N N 0.465 119.011 118.700 -0.257 0.000 2.188 597 N HA -0.130 4.424 4.740 -0.310 0.000 0.184 597 N C 1.934 177.503 175.510 0.099 0.000 1.018 597 N CA 1.245 54.171 53.050 -0.207 0.000 0.858 597 N CB -0.314 37.665 38.487 -0.847 0.000 0.989 597 N HN 0.419 nan 8.380 nan 0.000 0.426 598 Y N -0.634 119.604 120.300 -0.103 0.000 2.397 598 Y HA 0.038 4.402 4.550 -0.310 0.000 0.292 598 Y C 1.885 177.831 175.900 0.076 0.000 1.115 598 Y CA 0.200 58.316 58.100 0.027 0.000 1.208 598 Y CB 0.359 38.808 38.460 -0.018 0.000 1.046 598 Y HN 0.070 nan 8.280 nan 0.000 0.552 599 C N -1.021 118.384 119.300 0.175 0.000 3.019 599 C HA 0.150 4.424 4.460 -0.310 0.000 0.295 599 C C 0.198 175.227 174.990 0.063 0.000 1.256 599 C CA -0.720 58.364 59.018 0.109 0.000 1.706 599 C CB -0.618 27.164 27.740 0.070 0.000 2.153 599 C HN 0.235 nan 8.230 nan 0.000 0.618 600 D N 2.305 122.733 120.400 0.047 0.000 2.525 600 D HA -0.016 4.439 4.640 -0.310 0.000 0.235 600 D C 1.058 177.390 176.300 0.052 0.000 1.137 600 D CA 0.494 54.511 54.000 0.029 0.000 0.868 600 D CB 0.429 41.242 40.800 0.021 0.000 1.180 600 D HN 0.252 nan 8.370 nan 0.000 0.465 601 N N 0.606 119.326 118.700 0.034 0.000 2.205 601 N HA -0.152 4.402 4.740 -0.310 0.000 0.186 601 N C 1.301 176.833 175.510 0.037 0.000 1.015 601 N CA 0.908 53.982 53.050 0.039 0.000 0.862 601 N CB -0.059 38.445 38.487 0.028 0.000 0.986 601 N HN 0.395 nan 8.380 nan 0.000 0.429 602 S N -0.244 115.475 115.700 0.032 0.000 2.631 602 S HA 0.222 4.506 4.470 -0.310 0.000 0.217 602 S C 1.054 175.674 174.600 0.032 0.000 0.958 602 S CA -0.237 57.980 58.200 0.028 0.000 0.920 602 S CB 0.565 63.782 63.200 0.027 0.000 0.776 602 S HN 0.034 nan 8.310 nan 0.000 0.517 603 R N 0.151 120.683 120.500 0.054 0.000 3.006 603 R HA 0.402 4.556 4.340 -0.310 0.000 0.150 603 R C 0.697 177.034 176.300 0.062 0.000 1.285 603 R CA -0.584 55.565 56.100 0.081 0.000 0.813 603 R CB -1.000 29.401 30.300 0.169 0.000 1.582 603 R HN 0.282 nan 8.270 nan 0.000 0.441 604 Y N 1.461 121.870 120.300 0.182 0.000 2.509 604 Y HA -0.100 4.263 4.550 -0.312 0.000 0.293 604 Y C 0.723 176.689 175.900 0.110 0.000 1.133 604 Y CA 1.083 59.286 58.100 0.172 0.000 1.283 604 Y CB -0.222 38.409 38.460 0.285 0.000 1.001 604 Y HN 0.504 nan 8.280 nan 0.000 0.555 605 N N 0.663 119.499 118.700 0.227 0.000 2.714 605 N HA -0.232 4.322 4.740 -0.310 0.000 0.253 605 N C 0.306 175.895 175.510 0.131 0.000 1.024 605 N CA 0.842 53.978 53.050 0.142 0.000 0.726 605 N CB -1.449 37.093 38.487 0.092 0.000 0.908 605 N HN 0.664 nan 8.380 nan 0.000 0.542 606 I N -3.285 117.369 120.570 0.141 0.000 3.793 606 I HA 0.092 4.076 4.170 -0.310 0.000 0.315 606 I C 1.603 177.784 176.117 0.106 0.000 1.275 606 I CA -0.353 61.002 61.300 0.093 0.000 1.214 606 I CB -0.149 37.866 38.000 0.025 0.000 1.018 606 I HN 0.147 nan 8.210 nan 0.000 0.439 607 L N 1.137 122.446 121.223 0.143 0.000 1.989 607 L HA -0.184 3.970 4.340 -0.310 0.000 0.211 607 L C 2.732 179.764 176.870 0.271 0.000 1.071 607 L CA 1.797 56.756 54.840 0.199 0.000 0.749 607 L CB -0.619 41.539 42.059 0.165 0.000 0.890 607 L HN 0.341 nan 8.230 nan 0.000 0.431 608 E N -0.010 120.338 120.200 0.248 0.000 2.070 608 E HA -0.286 3.879 4.350 -0.310 0.000 0.197 608 E C 2.036 178.650 176.600 0.024 0.000 1.004 608 E CA 1.899 58.391 56.400 0.152 0.000 0.805 608 E CB -0.137 29.615 29.700 0.088 0.000 0.744 608 E HN 0.601 nan 8.360 nan 0.000 0.451 609 E N 0.174 120.382 120.200 0.013 0.000 2.106 609 E HA -0.135 4.029 4.350 -0.310 0.000 0.192 609 E C 2.238 178.785 176.600 -0.090 0.000 0.984 609 E CA 1.057 57.425 56.400 -0.055 0.000 0.806 609 E CB 0.028 29.699 29.700 -0.048 0.000 0.750 609 E HN 0.058 nan 8.360 nan 0.000 0.458 610 V N 1.467 121.376 119.914 -0.008 0.000 2.307 610 V HA -0.228 3.706 4.120 -0.310 0.000 0.245 610 V C 2.359 178.456 176.094 0.005 0.000 1.045 610 V CA 1.757 64.081 62.300 0.040 0.000 1.024 610 V CB -0.715 31.220 31.823 0.187 0.000 0.651 610 V HN 0.322 nan 8.190 nan 0.000 0.449 611 A N -0.219 122.646 122.820 0.074 0.000 1.940 611 A HA -0.251 3.883 4.320 -0.310 0.000 0.219 611 A C 2.285 179.786 177.584 -0.139 0.000 1.176 611 A CA 1.981 54.054 52.037 0.061 0.000 0.631 611 A CB -0.444 18.683 19.000 0.213 0.000 0.814 611 A HN 0.551 nan 8.150 nan 0.000 0.446 612 K N -0.315 119.961 120.400 -0.207 0.000 2.097 612 K HA -0.095 4.039 4.320 -0.310 0.000 0.206 612 K C 1.864 178.235 176.600 -0.381 0.000 1.049 612 K CA 1.413 57.536 56.287 -0.273 0.000 0.933 612 K CB -0.121 32.234 32.500 -0.241 0.000 0.717 612 K HN 0.381 nan 8.250 nan 0.000 0.442 613 K N 0.136 120.208 120.400 -0.547 0.000 2.296 613 K HA 0.051 4.185 4.320 -0.310 0.000 0.200 613 K C 1.741 177.702 176.600 -1.064 0.000 1.048 613 K CA 0.679 56.347 56.287 -1.030 0.000 0.966 613 K CB 0.127 31.661 32.500 -1.609 0.000 0.754 613 K HN 0.161 nan 8.250 nan 0.000 0.466 614 M N 0.456 119.722 119.600 -0.557 0.000 2.556 614 M HA -0.047 4.247 4.480 -0.310 0.000 0.245 614 M C -0.223 175.956 176.300 -0.202 0.000 1.128 614 M CA 0.430 55.563 55.300 -0.277 0.000 1.069 614 M CB 0.210 32.769 32.600 -0.069 0.000 1.469 614 M HN 0.029 nan 8.290 nan 0.000 0.494 615 D N 1.796 122.054 120.400 -0.236 0.000 2.772 615 D HA -0.160 4.294 4.640 -0.310 0.000 0.233 615 D C -0.797 175.436 176.300 -0.111 0.000 1.143 615 D CA 0.579 54.476 54.000 -0.171 0.000 0.700 615 D CB -0.936 39.778 40.800 -0.144 0.000 1.076 615 D HN 0.299 nan 8.370 nan 0.000 0.430 616 L N 0.202 121.365 121.223 -0.100 0.000 2.418 616 L HA 0.270 4.424 4.340 -0.310 0.000 0.265 616 L C 0.982 177.778 176.870 -0.123 0.000 1.143 616 L CA -0.588 54.226 54.840 -0.043 0.000 0.809 616 L CB 0.639 42.738 42.059 0.066 0.000 1.124 616 L HN -0.046 nan 8.230 nan 0.000 0.456 617 D N 2.125 122.480 120.400 -0.075 0.000 2.352 617 D HA 0.154 4.608 4.640 -0.310 0.000 0.245 617 D C 0.447 176.594 176.300 -0.254 0.000 1.224 617 D CA 0.141 54.066 54.000 -0.126 0.000 0.879 617 D CB 0.786 41.561 40.800 -0.041 0.000 1.057 617 D HN 0.362 nan 8.370 nan 0.000 0.491 618 M N 2.780 122.071 119.600 -0.516 0.000 2.505 618 M HA 0.158 4.452 4.480 -0.310 0.000 0.230 618 M C 1.551 177.604 176.300 -0.413 0.000 1.153 618 M CA -0.050 54.640 55.300 -1.017 0.000 0.997 618 M CB 0.357 32.219 32.600 -1.230 0.000 1.606 618 M HN 0.304 nan 8.290 nan 0.000 0.481 619 R N 1.608 122.003 120.500 -0.175 0.000 2.153 619 R HA 0.011 4.165 4.340 -0.310 0.000 0.218 619 R C 0.104 176.430 176.300 0.043 0.000 1.072 619 R CA 0.844 56.909 56.100 -0.058 0.000 0.990 619 R CB 0.169 30.442 30.300 -0.045 0.000 0.889 619 R HN 0.355 nan 8.270 nan 0.000 0.452 620 K N -0.924 119.550 120.400 0.122 0.000 2.498 620 K HA 0.227 4.361 4.320 -0.310 0.000 0.254 620 K C 0.351 177.119 176.600 0.279 0.000 0.933 620 K CA -0.450 55.937 56.287 0.167 0.000 0.806 620 K CB 1.795 34.354 32.500 0.100 0.000 1.301 620 K HN -0.180 nan 8.250 nan 0.000 0.432 621 T N -1.937 112.741 114.554 0.207 0.000 2.833 621 T HA -0.219 3.945 4.350 -0.310 0.000 0.269 621 T C 1.879 176.613 174.700 0.058 0.000 1.054 621 T CA 1.800 63.973 62.100 0.121 0.000 1.135 621 T CB -0.510 68.380 68.868 0.036 0.000 0.869 621 T HN 0.657 nan 8.240 nan 0.000 0.466 622 S N 2.148 117.893 115.700 0.075 0.000 2.507 622 S HA -0.063 4.221 4.470 -0.310 0.000 0.235 622 S C 2.102 176.744 174.600 0.069 0.000 0.988 622 S CA 0.828 59.058 58.200 0.050 0.000 0.944 622 S CB -0.899 62.327 63.200 0.044 0.000 0.762 622 S HN 0.767 nan 8.310 nan 0.000 0.526 623 S N 2.041 117.818 115.700 0.129 0.000 2.603 623 S HA 0.143 4.427 4.470 -0.310 0.000 0.229 623 S C 0.991 175.668 174.600 0.129 0.000 0.972 623 S CA 0.282 58.570 58.200 0.146 0.000 0.935 623 S CB -1.169 62.158 63.200 0.212 0.000 0.769 623 S HN 0.687 nan 8.310 nan 0.000 0.536 624 L N 0.450 121.702 121.223 0.048 0.000 3.781 624 L HA -0.203 3.951 4.340 -0.310 0.000 0.426 624 L C 1.744 178.605 176.870 -0.016 0.000 1.197 624 L CA 0.796 55.609 54.840 -0.044 0.000 0.907 624 L CB -2.666 39.382 42.059 -0.018 0.000 1.812 624 L HN 0.734 nan 8.230 nan 0.000 0.956 625 W N 0.186 121.499 121.300 0.022 0.000 2.363 625 W HA -0.157 4.317 4.660 -0.310 0.000 0.296 625 W C 1.797 178.336 176.519 0.033 0.000 1.212 625 W CA 1.303 58.663 57.345 0.024 0.000 1.260 625 W CB -0.738 28.728 29.460 0.010 0.000 1.131 625 W HN 0.255 nan 8.180 nan 0.000 0.530 626 K N 1.029 120.933 120.400 -0.826 0.000 2.063 626 K HA -0.190 3.944 4.320 -0.310 0.000 0.208 626 K C 1.529 177.997 176.600 -0.221 0.000 1.048 626 K CA 2.507 58.404 56.287 -0.650 0.000 0.928 626 K CB -0.338 31.644 32.500 -0.863 0.000 0.713 626 K HN 0.071 nan 8.250 nan 0.000 0.442 627 D N 0.333 120.624 120.400 -0.182 0.000 2.117 627 D HA -0.129 4.325 4.640 -0.310 0.000 0.198 627 D C 1.984 178.292 176.300 0.014 0.000 0.982 627 D CA 0.971 54.928 54.000 -0.073 0.000 0.828 627 D CB 0.018 40.779 40.800 -0.065 0.000 0.967 627 D HN 0.207 nan 8.370 nan 0.000 0.464 628 Q N 0.328 120.163 119.800 0.058 0.000 2.050 628 Q HA -0.087 4.067 4.340 -0.310 0.000 0.202 628 Q C 2.349 178.447 176.000 0.163 0.000 0.980 628 Q CA 1.338 57.214 55.803 0.121 0.000 0.840 628 Q CB -0.227 28.602 28.738 0.152 0.000 0.898 628 Q HN 0.296 nan 8.270 nan 0.000 0.424 629 A N 1.048 123.978 122.820 0.184 0.000 1.940 629 A HA -0.195 3.940 4.320 -0.310 0.000 0.219 629 A C 2.073 179.775 177.584 0.197 0.000 1.176 629 A CA 1.196 53.371 52.037 0.230 0.000 0.631 629 A CB -0.660 18.498 19.000 0.262 0.000 0.814 629 A HN 0.335 nan 8.150 nan 0.000 0.446 630 L N 0.088 121.381 121.223 0.116 0.000 1.989 630 L HA -0.155 3.999 4.340 -0.310 0.000 0.211 630 L C 2.437 179.365 176.870 0.097 0.000 1.071 630 L CA 2.190 57.079 54.840 0.082 0.000 0.749 630 L CB -0.670 41.394 42.059 0.008 0.000 0.890 630 L HN 0.177 nan 8.230 nan 0.000 0.431 631 V N -0.055 119.918 119.914 0.098 0.000 2.287 631 V HA -0.266 3.668 4.120 -0.310 0.000 0.248 631 V C 2.651 178.831 176.094 0.143 0.000 1.053 631 V CA 1.975 64.339 62.300 0.106 0.000 1.027 631 V CB -0.805 31.081 31.823 0.106 0.000 0.646 631 V HN 0.481 nan 8.190 nan 0.000 0.447 632 E N -0.111 120.213 120.200 0.207 0.000 2.077 632 E HA -0.158 4.006 4.350 -0.310 0.000 0.193 632 E C 2.179 178.928 176.600 0.249 0.000 0.989 632 E CA 1.260 57.828 56.400 0.280 0.000 0.800 632 E CB -0.345 29.567 29.700 0.353 0.000 0.746 632 E HN 0.581 nan 8.360 nan 0.000 0.452 633 I N 1.456 122.198 120.570 0.286 0.000 2.208 633 I HA -0.319 3.665 4.170 -0.310 0.000 0.245 633 I C 1.720 177.944 176.117 0.178 0.000 1.097 633 I CA 1.350 62.849 61.300 0.333 0.000 1.363 633 I CB -0.264 37.954 38.000 0.364 0.000 1.051 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.375 119.139 118.700 0.107 0.000 2.354 634 N HA -0.000 4.554 4.740 -0.310 0.000 0.179 634 N C 1.809 177.324 175.510 0.009 0.000 1.021 634 N CA 0.721 53.789 53.050 0.031 0.000 0.887 634 N CB -0.022 38.465 38.487 0.001 0.000 0.974 634 N HN 0.275 nan 8.380 nan 0.000 0.437 635 I N 0.493 121.066 120.570 0.005 0.000 2.226 635 I HA -0.251 3.733 4.170 -0.310 0.000 0.245 635 I C 2.255 178.272 176.117 -0.166 0.000 1.100 635 I CA 0.824 62.073 61.300 -0.086 0.000 1.374 635 I CB -0.235 37.675 38.000 -0.150 0.000 1.057 635 I HN 0.175 nan 8.210 nan 0.000 0.413 636 A N 0.361 123.060 122.820 -0.202 0.000 1.873 636 A HA -0.144 3.990 4.320 -0.310 0.000 0.215 636 A C 2.428 180.004 177.584 -0.013 0.000 1.186 636 A CA 1.603 53.480 52.037 -0.267 0.000 0.616 636 A CB -0.973 17.611 19.000 -0.692 0.000 0.823 636 A HN 0.211 nan 8.150 nan 0.000 0.442 637 V N 0.260 120.198 119.914 0.040 0.000 2.252 637 V HA -0.310 3.624 4.120 -0.310 0.000 0.249 637 V C 2.610 178.739 176.094 0.058 0.000 1.056 637 V CA 2.215 64.557 62.300 0.070 0.000 1.022 637 V CB -0.818 30.956 31.823 -0.082 0.000 0.641 637 V HN 0.577 nan 8.190 nan 0.000 0.445 638 L N -1.498 119.723 121.223 -0.004 0.000 2.046 638 L HA -0.214 3.940 4.340 -0.310 0.000 0.208 638 L C 2.502 179.422 176.870 0.083 0.000 1.077 638 L CA 2.090 56.935 54.840 0.008 0.000 0.747 638 L CB -0.697 41.361 42.059 -0.001 0.000 0.896 638 L HN 0.435 nan 8.230 nan 0.000 0.432 639 Y N 0.394 120.658 120.300 -0.059 0.000 2.224 639 Y HA -0.251 4.113 4.550 -0.310 0.000 0.289 639 Y C 2.727 178.623 175.900 -0.008 0.000 1.146 639 Y CA 1.724 59.777 58.100 -0.077 0.000 1.182 639 Y CB -0.148 38.197 38.460 -0.192 0.000 0.983 639 Y HN 0.061 nan 8.280 nan 0.000 0.524 640 S N 0.006 115.729 115.700 0.038 0.000 2.355 640 S HA -0.132 4.152 4.470 -0.310 0.000 0.222 640 S C 1.739 176.341 174.600 0.003 0.000 1.031 640 S CA 1.350 59.553 58.200 0.004 0.000 0.993 640 S CB -0.669 62.629 63.200 0.162 0.000 0.859 640 S HN 0.431 nan 8.310 nan 0.000 0.453 641 F N 2.104 122.011 119.950 -0.072 0.000 2.102 641 F HA -0.125 4.216 4.527 -0.311 0.000 0.298 641 F C 2.667 178.407 175.800 -0.099 0.000 1.105 641 F CA 1.189 59.160 58.000 -0.050 0.000 1.239 641 F CB -0.744 38.252 39.000 -0.007 0.000 0.991 641 F HN 0.219 nan 8.300 nan 0.000 0.474 642 Q N -0.632 119.199 119.800 0.051 0.000 2.050 642 Q HA -0.168 3.986 4.340 -0.310 0.000 0.202 642 Q C 2.354 178.260 176.000 -0.157 0.000 0.980 642 Q CA 1.891 57.660 55.803 -0.057 0.000 0.840 642 Q CB -0.432 28.265 28.738 -0.068 0.000 0.898 642 Q HN 0.250 nan 8.270 nan 0.000 0.424 643 S N 0.918 116.436 115.700 -0.303 0.000 2.419 643 S HA -0.116 4.168 4.470 -0.310 0.000 0.233 643 S C 0.786 175.269 174.600 -0.196 0.000 1.016 643 S CA 1.153 59.154 58.200 -0.332 0.000 0.974 643 S CB -0.047 62.822 63.200 -0.552 0.000 0.786 643 S HN 0.306 nan 8.310 nan 0.000 0.492 644 D N 0.577 120.877 120.400 -0.167 0.000 2.340 644 D HA 0.130 4.584 4.640 -0.310 0.000 0.217 644 D C -0.010 176.226 176.300 -0.107 0.000 1.081 644 D CA 0.115 54.033 54.000 -0.137 0.000 0.842 644 D CB 0.174 40.871 40.800 -0.171 0.000 0.934 644 D HN -0.014 nan 8.370 nan 0.000 0.511 645 K N -0.313 120.033 120.400 -0.090 0.000 3.096 645 K HA -0.126 4.008 4.320 -0.310 0.000 0.266 645 K C -0.680 175.889 176.600 -0.050 0.000 1.043 645 K CA 0.229 56.476 56.287 -0.066 0.000 0.758 645 K CB -2.455 30.006 32.500 -0.065 0.000 1.260 645 K HN 0.082 nan 8.250 nan 0.000 0.481 646 V N 1.044 120.943 119.914 -0.025 0.000 2.417 646 V HA 0.194 4.128 4.120 -0.310 0.000 0.291 646 V C 0.791 176.972 176.094 0.145 0.000 1.024 646 V CA -0.782 61.536 62.300 0.029 0.000 0.861 646 V CB 1.954 33.729 31.823 -0.080 0.000 0.985 646 V HN 0.289 nan 8.190 nan 0.000 0.436 647 T N 6.612 121.206 114.554 0.065 0.000 2.866 647 T HA 0.341 4.505 4.350 -0.310 0.000 0.293 647 T C -0.244 174.520 174.700 0.106 0.000 1.005 647 T CA 0.930 62.993 62.100 -0.062 0.000 1.162 647 T CB -0.001 68.672 68.868 -0.325 0.000 0.968 647 T HN 0.556 nan 8.240 nan 0.000 0.530 648 I N 2.777 123.358 120.570 0.018 0.000 2.913 648 I HA 0.655 4.639 4.170 -0.310 0.000 0.302 648 I C -1.334 174.801 176.117 0.030 0.000 1.246 648 I CA -1.042 60.294 61.300 0.060 0.000 1.010 648 I CB 2.037 39.994 38.000 -0.072 0.000 1.259 648 I HN 0.422 nan 8.210 nan 0.000 0.434 649 V N 5.197 125.194 119.914 0.138 0.000 2.604 649 V HA 0.477 4.411 4.120 -0.310 0.000 0.305 649 V C -1.084 175.062 176.094 0.087 0.000 1.043 649 V CA -0.322 62.055 62.300 0.130 0.000 0.888 649 V CB 2.179 34.160 31.823 0.264 0.000 0.995 649 V HN 0.881 nan 8.190 nan 0.000 0.429 650 D N 3.845 124.276 120.400 0.052 0.000 2.358 650 D HA 0.171 4.625 4.640 -0.310 0.000 0.244 650 D C 1.231 177.535 176.300 0.007 0.000 1.163 650 D CA 0.148 54.166 54.000 0.029 0.000 0.945 650 D CB 0.483 41.272 40.800 -0.018 0.000 1.152 650 D HN 0.732 nan 8.370 nan 0.000 0.451 651 H N -0.003 118.996 119.070 -0.119 0.000 2.491 651 H HA -0.125 4.245 4.556 -0.310 0.000 0.290 651 H C 0.927 176.159 175.328 -0.160 0.000 1.050 651 H CA 1.222 57.170 56.048 -0.166 0.000 1.309 651 H CB -0.525 29.087 29.762 -0.251 0.000 1.392 651 H HN 0.515 nan 8.280 nan 0.000 0.554 652 H N 0.756 119.631 119.070 -0.324 0.000 2.307 652 H HA -0.057 4.313 4.556 -0.310 0.000 0.303 652 H C 2.466 177.773 175.328 -0.035 0.000 1.073 652 H CA 1.434 57.381 56.048 -0.169 0.000 1.338 652 H CB -0.245 29.388 29.762 -0.216 0.000 1.389 652 H HN 0.382 nan 8.280 nan 0.000 0.503 653 S N 0.477 116.232 115.700 0.092 0.000 2.368 653 S HA -0.126 4.158 4.470 -0.310 0.000 0.225 653 S C 2.403 177.074 174.600 0.119 0.000 1.030 653 S CA 1.179 59.435 58.200 0.094 0.000 0.999 653 S CB -0.302 62.942 63.200 0.074 0.000 0.844 653 S HN 0.473 nan 8.310 nan 0.000 0.459 654 A N 0.810 123.702 122.820 0.120 0.000 1.902 654 A HA -0.086 4.048 4.320 -0.310 0.000 0.217 654 A C 2.471 180.159 177.584 0.174 0.000 1.181 654 A CA 2.412 54.542 52.037 0.155 0.000 0.623 654 A CB -1.581 17.501 19.000 0.138 0.000 0.818 654 A HN 0.779 nan 8.150 nan 0.000 0.443 655 T N -2.380 112.262 114.554 0.146 0.000 2.857 655 T HA -0.100 4.064 4.350 -0.310 0.000 0.266 655 T C 1.764 176.600 174.700 0.227 0.000 1.048 655 T CA 1.296 63.506 62.100 0.184 0.000 1.139 655 T CB -0.329 68.616 68.868 0.127 0.000 0.874 655 T HN 0.576 nan 8.240 nan 0.000 0.455 656 E N 1.630 121.936 120.200 0.176 0.000 2.058 656 E HA -0.215 3.949 4.350 -0.310 0.000 0.194 656 E C 2.456 179.150 176.600 0.156 0.000 0.997 656 E CA 1.736 58.227 56.400 0.152 0.000 0.801 656 E CB -0.252 29.518 29.700 0.117 0.000 0.746 656 E HN 0.722 nan 8.360 nan 0.000 0.450 657 S N -0.125 115.677 115.700 0.170 0.000 2.383 657 S HA -0.173 4.111 4.470 -0.310 0.000 0.227 657 S C 1.933 176.662 174.600 0.216 0.000 1.026 657 S CA 0.910 59.211 58.200 0.168 0.000 0.981 657 S CB -0.660 62.640 63.200 0.167 0.000 0.818 657 S HN 0.410 nan 8.310 nan 0.000 0.472 658 F N 2.275 122.300 119.950 0.126 0.000 2.171 658 F HA 0.070 4.411 4.527 -0.310 0.000 0.300 658 F C 1.938 177.838 175.800 0.166 0.000 1.090 658 F CA 0.870 58.965 58.000 0.158 0.000 1.293 658 F CB -0.241 38.834 39.000 0.125 0.000 1.013 658 F HN 0.136 nan 8.300 nan 0.000 0.486 659 I N 0.534 121.180 120.570 0.127 0.000 2.226 659 I HA -0.280 3.704 4.170 -0.310 0.000 0.245 659 I C 2.424 178.517 176.117 -0.040 0.000 1.100 659 I CA 1.376 62.689 61.300 0.023 0.000 1.374 659 I CB -1.279 36.786 38.000 0.108 0.000 1.057 659 I HN 0.197 nan 8.210 nan 0.000 0.413 660 K N -0.174 120.237 120.400 0.019 0.000 2.057 660 K HA -0.256 3.878 4.320 -0.310 0.000 0.207 660 K C 2.284 178.887 176.600 0.005 0.000 1.049 660 K CA 1.544 57.843 56.287 0.020 0.000 0.931 660 K CB -0.192 32.342 32.500 0.056 0.000 0.714 660 K HN 0.289 nan 8.250 nan 0.000 0.440 661 H N 0.485 119.492 119.070 -0.105 0.000 2.321 661 H HA -0.077 4.293 4.556 -0.309 0.000 0.300 661 H C 2.062 177.266 175.328 -0.207 0.000 1.087 661 H CA 2.165 58.130 56.048 -0.138 0.000 1.319 661 H CB -0.090 29.588 29.762 -0.141 0.000 1.379 661 H HN 0.091 nan 8.280 nan 0.000 0.501 662 M N 0.068 119.386 119.600 -0.470 0.000 2.080 662 M HA -0.199 4.095 4.480 -0.310 0.000 0.260 662 M C 2.047 178.298 176.300 -0.083 0.000 1.068 662 M CA 2.197 57.272 55.300 -0.375 0.000 1.109 662 M CB -0.052 32.338 32.600 -0.350 0.000 1.342 662 M HN 0.432 nan 8.290 nan 0.000 0.405 663 E N -0.162 119.991 120.200 -0.079 0.000 2.153 663 E HA -0.190 3.974 4.350 -0.310 0.000 0.194 663 E C 1.604 178.201 176.600 -0.005 0.000 0.988 663 E CA 1.161 57.552 56.400 -0.014 0.000 0.811 663 E CB -0.109 29.574 29.700 -0.028 0.000 0.746 663 E HN 0.546 nan 8.360 nan 0.000 0.466 664 N N 0.791 119.452 118.700 -0.064 0.000 2.142 664 N HA -0.130 4.424 4.740 -0.310 0.000 0.186 664 N C 1.581 177.040 175.510 -0.085 0.000 1.023 664 N CA 0.850 53.869 53.050 -0.051 0.000 0.852 664 N CB -0.112 38.361 38.487 -0.024 0.000 0.998 664 N HN 0.163 nan 8.380 nan 0.000 0.424 665 E N 0.292 120.363 120.200 -0.215 0.000 2.106 665 E HA -0.118 4.046 4.350 -0.310 0.000 0.192 665 E C 1.806 178.274 176.600 -0.220 0.000 0.984 665 E CA 0.661 56.900 56.400 -0.269 0.000 0.806 665 E CB -0.337 29.080 29.700 -0.471 0.000 0.750 665 E HN 0.483 nan 8.360 nan 0.000 0.458 666 Y N 0.947 121.169 120.300 -0.130 0.000 2.200 666 Y HA -0.119 4.245 4.550 -0.310 0.000 0.290 666 Y C 2.693 178.566 175.900 -0.045 0.000 1.137 666 Y CA 1.388 59.449 58.100 -0.065 0.000 1.163 666 Y CB -0.089 38.340 38.460 -0.051 0.000 0.988 666 Y HN -0.060 nan 8.280 nan 0.000 0.518 667 R N -0.176 120.378 120.500 0.090 0.000 2.066 667 R HA -0.174 3.980 4.340 -0.310 0.000 0.232 667 R C 2.273 178.581 176.300 0.012 0.000 1.131 667 R CA 1.881 58.010 56.100 0.047 0.000 0.955 667 R CB -0.727 29.592 30.300 0.030 0.000 0.851 667 R HN 0.554 nan 8.270 nan 0.000 0.432 668 C N -1.582 117.712 119.300 -0.010 0.000 2.780 668 C HA 0.363 4.637 4.460 -0.310 0.000 0.267 668 C C 2.020 176.990 174.990 -0.034 0.000 1.266 668 C CA -0.338 58.673 59.018 -0.011 0.000 1.709 668 C CB -0.238 27.507 27.740 0.009 0.000 1.975 668 C HN 0.405 nan 8.230 nan 0.000 0.582 669 R N -0.222 120.231 120.500 -0.078 0.000 2.556 669 R HA 0.309 4.463 4.340 -0.310 0.000 0.276 669 R C 1.530 177.747 176.300 -0.139 0.000 0.931 669 R CA 0.905 56.941 56.100 -0.107 0.000 1.061 669 R CB 0.467 30.682 30.300 -0.142 0.000 1.432 669 R HN 0.618 nan 8.270 nan 0.000 0.547 670 G N 0.013 108.724 108.800 -0.149 0.000 2.157 670 G HA2 -0.168 3.606 3.960 -0.310 0.000 0.248 670 G HA3 -0.168 3.606 3.960 -0.310 0.000 0.248 670 G C 0.139 174.840 174.900 -0.331 0.000 0.979 670 G CA 0.079 45.092 45.100 -0.145 0.000 0.650 670 G HN 0.802 nan 8.290 nan 0.000 0.529 671 G N -2.338 106.071 108.800 -0.652 0.000 2.321 671 G HA2 0.540 4.314 3.960 -0.310 0.000 0.298 671 G HA3 0.540 4.314 3.960 -0.310 0.000 0.298 671 G C -0.963 173.493 174.900 -0.739 0.000 1.385 671 G CA 0.352 44.771 45.100 -1.135 0.000 0.856 671 G HN 1.825 nan 8.290 nan 0.000 0.584 672 C N 2.245 121.221 119.300 -0.539 0.000 2.727 672 C HA 0.748 5.022 4.460 -0.310 0.000 0.369 672 C C -2.522 172.377 174.990 -0.152 0.000 1.067 672 C CA -1.283 57.590 59.018 -0.242 0.000 1.273 672 C CB 1.175 28.798 27.740 -0.195 0.000 1.778 672 C HN 0.688 nan 8.230 nan 0.000 0.467 673 P HA 0.455 nan 4.420 nan 0.000 0.276 673 P C -0.773 176.420 177.300 -0.179 0.000 1.230 673 P CA 0.400 63.107 63.100 -0.655 0.000 0.776 673 P CB 1.297 32.412 31.700 -0.975 0.000 0.888 674 A N 2.217 124.998 122.820 -0.065 0.000 2.488 674 A HA 0.405 4.539 4.320 -0.310 0.000 0.295 674 A C -1.223 176.414 177.584 0.089 0.000 1.045 674 A CA -0.523 51.576 52.037 0.104 0.000 0.703 674 A CB 1.220 20.418 19.000 0.329 0.000 1.271 674 A HN 0.443 nan 8.150 nan 0.000 0.400 675 D N 2.080 122.515 120.400 0.059 0.000 2.467 675 D HA 0.159 4.613 4.640 -0.310 0.000 0.220 675 D C 0.771 177.194 176.300 0.206 0.000 1.103 675 D CA -0.486 53.571 54.000 0.094 0.000 0.886 675 D CB 0.306 41.079 40.800 -0.044 0.000 1.025 675 D HN 0.604 nan 8.370 nan 0.000 0.514 676 W N 3.893 125.226 121.300 0.056 0.000 2.321 676 W HA -0.260 4.214 4.660 -0.310 0.000 0.306 676 W C 1.692 178.252 176.519 0.069 0.000 1.217 676 W CA 1.152 58.525 57.345 0.046 0.000 1.257 676 W CB 0.045 29.510 29.460 0.009 0.000 1.145 676 W HN 0.281 nan 8.180 nan 0.000 0.509 677 V N -0.257 119.975 119.914 0.530 0.000 2.380 677 V HA -0.336 3.598 4.120 -0.310 0.000 0.251 677 V C 1.611 177.850 176.094 0.241 0.000 1.063 677 V CA 2.260 64.814 62.300 0.423 0.000 1.055 677 V CB -0.952 31.117 31.823 0.410 0.000 0.657 677 V HN 0.318 nan 8.190 nan 0.000 0.455 678 W N -1.495 119.790 121.300 -0.025 0.000 2.630 678 W HA 0.220 4.693 4.660 -0.311 0.000 0.271 678 W C 2.203 178.618 176.519 -0.173 0.000 1.244 678 W CA -0.088 57.207 57.345 -0.084 0.000 1.353 678 W CB -0.273 29.152 29.460 -0.058 0.000 1.080 678 W HN 0.088 nan 8.180 nan 0.000 0.594 679 I N -0.055 120.504 120.570 -0.018 0.000 2.353 679 I HA -0.087 3.897 4.170 -0.310 0.000 0.248 679 I C 0.622 176.557 176.117 -0.303 0.000 1.119 679 I CA 0.828 61.989 61.300 -0.231 0.000 1.417 679 I CB -1.469 36.318 38.000 -0.355 0.000 1.078 679 I HN -0.401 nan 8.210 nan 0.000 0.421 680 V N 3.869 123.509 119.914 -0.457 0.000 2.521 680 V HA 0.084 4.018 4.120 -0.310 0.000 0.286 680 V C -1.902 174.021 176.094 -0.284 0.000 1.034 680 V CA -1.014 60.991 62.300 -0.491 0.000 1.045 680 V CB 0.203 31.457 31.823 -0.949 0.000 0.974 680 V HN 0.110 nan 8.190 nan 0.000 0.480 681 P HA 0.155 nan 4.420 nan 0.000 0.270 681 P C -1.963 175.219 177.300 -0.196 0.000 1.223 681 P CA -1.136 61.852 63.100 -0.187 0.000 0.785 681 P CB 0.113 31.709 31.700 -0.173 0.000 0.923 682 P HA 0.056 nan 4.420 nan 0.000 0.253 682 P C -0.111 177.083 177.300 -0.175 0.000 1.260 682 P CA 0.903 63.895 63.100 -0.181 0.000 0.800 682 P CB 0.019 31.605 31.700 -0.190 0.000 1.162 683 M N -4.446 115.017 119.600 -0.228 0.000 2.550 683 M HA 0.558 4.852 4.480 -0.310 0.000 0.292 683 M C -0.233 175.966 176.300 -0.167 0.000 1.221 683 M CA -0.616 54.562 55.300 -0.203 0.000 0.873 683 M CB 2.030 34.484 32.600 -0.242 0.000 1.727 683 M HN -0.368 nan 8.290 nan 0.000 0.459 684 S N 0.759 116.411 115.700 -0.080 0.000 3.533 684 S HA -0.179 4.105 4.470 -0.310 0.000 0.347 684 S C 1.128 175.714 174.600 -0.024 0.000 1.101 684 S CA 0.845 59.038 58.200 -0.012 0.000 1.009 684 S CB -1.915 61.346 63.200 0.100 0.000 0.916 684 S HN 1.216 nan 8.310 nan 0.000 0.496 685 G N 2.126 110.889 108.800 -0.063 0.000 2.599 685 G HA2 -0.344 3.430 3.960 -0.310 0.000 0.219 685 G HA3 -0.344 3.430 3.960 -0.310 0.000 0.219 685 G C 1.439 176.266 174.900 -0.122 0.000 1.193 685 G CA 1.632 46.713 45.100 -0.032 0.000 0.778 685 G HN 1.292 nan 8.290 nan 0.000 0.589 686 S N 0.497 115.893 115.700 -0.508 0.000 2.562 686 S HA 0.098 4.382 4.470 -0.310 0.000 0.221 686 S C 2.075 176.634 174.600 -0.069 0.000 0.975 686 S CA 0.759 58.456 58.200 -0.840 0.000 0.918 686 S CB -0.305 62.071 63.200 -1.373 0.000 0.772 686 S HN 0.749 nan 8.310 nan 0.000 0.531 687 I N 0.802 121.382 120.570 0.016 0.000 3.812 687 I HA 0.264 4.248 4.170 -0.310 0.000 0.320 687 I C 0.424 176.673 176.117 0.220 0.000 1.276 687 I CA -0.281 61.100 61.300 0.135 0.000 1.164 687 I CB -0.491 37.579 38.000 0.118 0.000 1.009 687 I HN 0.210 nan 8.210 nan 0.000 0.431 688 T N -1.853 112.831 114.554 0.217 0.000 2.895 688 T HA 0.485 4.649 4.350 -0.310 0.000 0.283 688 T C -1.757 173.120 174.700 0.295 0.000 1.014 688 T CA -1.922 60.319 62.100 0.235 0.000 1.037 688 T CB 1.719 70.677 68.868 0.151 0.000 1.006 688 T HN -0.112 nan 8.240 nan 0.000 0.468 689 P HA -0.014 nan 4.420 nan 0.000 0.225 689 P C 1.822 179.333 177.300 0.353 0.000 1.156 689 P CA 0.581 63.876 63.100 0.325 0.000 0.787 689 P CB -0.356 31.475 31.700 0.219 0.000 0.802 690 V N -3.555 116.511 119.914 0.253 0.000 2.594 690 V HA -0.204 3.730 4.120 -0.310 0.000 0.253 690 V C 2.293 178.464 176.094 0.128 0.000 1.069 690 V CA 1.191 63.597 62.300 0.176 0.000 1.082 690 V CB -2.218 29.628 31.823 0.039 0.000 0.680 690 V HN -0.102 nan 8.190 nan 0.000 0.469 691 F N 1.875 121.813 119.950 -0.019 0.000 2.161 691 F HA -0.186 4.155 4.527 -0.310 0.000 0.300 691 F C 2.462 178.398 175.800 0.225 0.000 1.089 691 F CA 2.341 60.340 58.000 -0.001 0.000 1.282 691 F CB -0.240 38.645 39.000 -0.191 0.000 1.010 691 F HN 0.293 nan 8.300 nan 0.000 0.485 692 H N -1.237 118.160 119.070 0.544 0.000 2.539 692 H HA 0.103 4.473 4.556 -0.310 0.000 0.269 692 H C 0.281 175.856 175.328 0.412 0.000 0.980 692 H CA 0.118 56.448 56.048 0.469 0.000 1.152 692 H CB -0.088 29.938 29.762 0.439 0.000 1.407 692 H HN 0.237 nan 8.280 nan 0.000 0.564 693 Q N 2.173 122.253 119.800 0.467 0.000 2.331 693 Q HA 0.136 4.290 4.340 -0.310 0.000 0.257 693 Q C -0.532 175.701 176.000 0.389 0.000 0.957 693 Q CA -0.324 55.698 55.803 0.365 0.000 0.923 693 Q CB 0.634 29.558 28.738 0.311 0.000 1.212 693 Q HN 0.243 nan 8.270 nan 0.000 0.443 694 E N 3.416 123.789 120.200 0.288 0.000 2.398 694 E HA 0.227 4.391 4.350 -0.310 0.000 0.263 694 E C -0.544 176.188 176.600 0.221 0.000 1.046 694 E CA 0.358 56.887 56.400 0.216 0.000 0.908 694 E CB 0.764 30.570 29.700 0.176 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.431 695 M N 2.557 122.294 119.600 0.228 0.000 2.433 695 M HA 0.352 4.646 4.480 -0.310 0.000 0.290 695 M C -1.179 175.241 176.300 0.199 0.000 1.173 695 M CA -0.559 54.894 55.300 0.255 0.000 0.905 695 M CB 1.793 34.594 32.600 0.335 0.000 1.692 695 M HN 0.236 nan 8.290 nan 0.000 0.462 696 L N 2.138 123.495 121.223 0.223 0.000 2.295 696 L HA 0.518 4.672 4.340 -0.310 0.000 0.285 696 L C -0.313 176.654 176.870 0.163 0.000 1.035 696 L CA -0.412 54.561 54.840 0.222 0.000 0.806 696 L CB 1.469 43.720 42.059 0.320 0.000 1.214 696 L HN 0.704 nan 8.230 nan 0.000 0.426 697 N N 2.833 121.616 118.700 0.138 0.000 2.392 697 N HA 0.523 5.077 4.740 -0.310 0.000 0.283 697 N C -1.748 173.837 175.510 0.125 0.000 1.003 697 N CA -0.412 52.648 53.050 0.017 0.000 0.892 697 N CB 1.320 39.822 38.487 0.025 0.000 1.193 697 N HN 0.488 nan 8.380 nan 0.000 0.487 698 Y N -0.034 120.281 120.300 0.024 0.000 2.624 698 Y HA 0.473 4.837 4.550 -0.310 0.000 0.334 698 Y C -1.314 174.590 175.900 0.007 0.000 1.155 698 Y CA -1.336 56.775 58.100 0.018 0.000 1.046 698 Y CB 0.861 39.343 38.460 0.036 0.000 1.316 698 Y HN 0.205 nan 8.280 nan 0.000 0.457 699 R N 2.400 123.006 120.500 0.177 0.000 2.265 699 R HA 0.639 4.793 4.340 -0.310 0.000 0.328 699 R C -1.285 175.081 176.300 0.110 0.000 0.969 699 R CA -0.552 55.595 56.100 0.077 0.000 0.832 699 R CB 1.145 31.474 30.300 0.048 0.000 1.139 699 R HN 0.638 nan 8.270 nan 0.000 0.457 700 L N 1.693 122.959 121.223 0.071 0.000 2.334 700 L HA 0.560 4.714 4.340 -0.310 0.000 0.270 700 L C 0.549 177.436 176.870 0.029 0.000 1.018 700 L CA -0.852 54.030 54.840 0.070 0.000 0.811 700 L CB 2.127 44.227 42.059 0.068 0.000 1.271 700 L HN 0.628 nan 8.230 nan 0.000 0.443 701 T N -1.300 113.277 114.554 0.038 0.000 2.918 701 T HA 0.585 4.749 4.350 -0.310 0.000 0.286 701 T C -2.649 172.094 174.700 0.071 0.000 1.026 701 T CA -2.234 59.883 62.100 0.029 0.000 1.031 701 T CB 1.643 70.531 68.868 0.035 0.000 1.046 701 T HN 0.189 nan 8.240 nan 0.000 0.479 702 P HA 0.283 nan 4.420 nan 0.000 0.268 702 P C -0.571 176.655 177.300 -0.123 0.000 1.208 702 P CA -0.139 62.929 63.100 -0.054 0.000 0.777 702 P CB 0.453 32.110 31.700 -0.072 0.000 0.875 703 S N 0.528 116.111 115.700 -0.195 0.000 2.588 703 S HA 0.671 4.955 4.470 -0.310 0.000 0.275 703 S C -1.198 173.213 174.600 -0.314 0.000 1.130 703 S CA -0.827 57.264 58.200 -0.183 0.000 0.855 703 S CB 0.850 64.015 63.200 -0.058 0.000 1.116 703 S HN 0.125 nan 8.310 nan 0.000 0.472 704 F N 1.228 121.168 119.950 -0.016 0.000 2.421 704 F HA 0.560 4.900 4.527 -0.311 0.000 0.337 704 F C 0.817 176.635 175.800 0.030 0.000 1.105 704 F CA -0.350 57.658 58.000 0.013 0.000 1.049 704 F CB 1.360 40.357 39.000 -0.004 0.000 1.139 704 F HN 0.485 nan 8.300 nan 0.000 0.479 705 E N 2.200 122.539 120.200 0.231 0.000 2.238 705 E HA 0.128 4.292 4.350 -0.310 0.000 0.267 705 E C -1.393 175.315 176.600 0.181 0.000 0.887 705 E CA -1.002 55.494 56.400 0.160 0.000 0.769 705 E CB 2.518 32.274 29.700 0.093 0.000 1.187 705 E HN 0.559 nan 8.360 nan 0.000 0.416 706 Y N 2.621 122.948 120.300 0.044 0.000 2.497 706 Y HA -0.025 4.340 4.550 -0.308 0.000 0.334 706 Y C 0.179 176.080 175.900 0.002 0.000 1.199 706 Y CA 0.455 58.570 58.100 0.024 0.000 1.425 706 Y CB 0.616 39.083 38.460 0.012 0.000 1.291 706 Y HN 0.364 nan 8.280 nan 0.000 0.562 707 Q N 6.634 126.046 119.800 -0.647 0.000 2.423 707 Q HA 0.591 4.745 4.340 -0.310 0.000 0.278 707 Q C -3.038 172.474 176.000 -0.813 0.000 1.097 707 Q CA -2.543 52.964 55.803 -0.492 0.000 0.809 707 Q CB 2.420 30.999 28.738 -0.265 0.000 1.391 707 Q HN 0.381 nan 8.270 nan 0.000 0.428 708 P HA 0.028 nan 4.420 nan 0.000 0.271 708 P C -0.683 176.269 177.300 -0.580 0.000 1.218 708 P CA -0.120 62.720 63.100 -0.433 0.000 0.780 708 P CB 0.458 32.017 31.700 -0.236 0.000 0.901 709 D N 4.295 124.287 120.400 -0.679 0.000 2.662 709 D HA -0.076 4.378 4.640 -0.310 0.000 0.233 709 D C -0.955 174.619 176.300 -1.209 0.000 1.129 709 D CA -0.378 52.930 54.000 -1.153 0.000 0.851 709 D CB 0.152 40.014 40.800 -1.563 0.000 1.152 709 D HN 0.319 nan 8.370 nan 0.000 0.507 710 P HA -0.117 nan 4.420 nan 0.000 0.226 710 P C 1.357 178.137 177.300 -0.867 0.000 1.153 710 P CA 0.810 63.328 63.100 -0.971 0.000 0.777 710 P CB -0.069 30.877 31.700 -1.256 0.000 0.794 711 W N 1.016 121.868 121.300 -0.748 0.000 2.402 711 W HA 0.003 4.474 4.660 -0.316 0.000 0.286 711 W C 1.581 178.086 176.519 -0.024 0.000 1.221 711 W CA 0.584 57.720 57.345 -0.349 0.000 1.257 711 W CB -2.350 27.074 29.460 -0.059 0.000 1.120 711 W HN -0.181 nan 8.180 nan 0.000 0.551 712 N N 0.691 119.350 118.700 -0.067 0.000 2.149 712 N HA -0.102 4.452 4.740 -0.310 0.000 0.188 712 N C 0.529 176.046 175.510 0.010 0.000 1.019 712 N CA 2.116 55.178 53.050 0.020 0.000 0.857 712 N CB -0.827 37.602 38.487 -0.096 0.000 0.997 712 N HN 0.264 nan 8.380 nan 0.000 0.426 713 T N -0.935 113.574 114.554 -0.076 0.000 3.327 713 T HA 0.263 4.427 4.350 -0.310 0.000 0.244 713 T C -0.639 174.071 174.700 0.016 0.000 1.074 713 T CA -0.476 61.594 62.100 -0.050 0.000 1.156 713 T CB -0.067 68.733 68.868 -0.114 0.000 1.087 713 T HN 0.201 nan 8.240 nan 0.000 0.575 714 H N 0.678 119.714 119.070 -0.057 0.000 3.046 714 H HA 0.606 4.977 4.556 -0.307 0.000 0.363 714 H C -1.084 174.196 175.328 -0.080 0.000 1.203 714 H CA -0.788 55.199 56.048 -0.101 0.000 1.169 714 H CB 1.739 31.418 29.762 -0.139 0.000 1.851 714 H HN 0.212 nan 8.280 nan 0.000 0.546 715 V N 1.120 120.589 119.914 -0.742 0.000 2.667 715 V HA 0.614 4.548 4.120 -0.310 0.000 0.308 715 V C -0.632 175.103 176.094 -0.599 0.000 1.048 715 V CA -0.785 61.265 62.300 -0.417 0.000 0.928 715 V CB 1.251 32.944 31.823 -0.216 0.000 1.004 715 V HN 0.680 nan 8.190 nan 0.000 0.444 716 W N 0.000 121.260 121.300 -0.067 0.000 2.388 716 W HA 0.000 4.467 4.660 -0.322 0.000 0.303 716 W CA 0.000 57.366 57.345 0.035 0.000 1.226 716 W CB 0.000 29.512 29.460 0.088 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535