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 3n5z_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.582 176.300 0.470 0.000 0.893 299 R CA 0.000 56.262 56.100 0.270 0.000 0.921 299 R CB 0.000 30.407 30.300 0.179 0.000 0.687 300 F N 2.432 122.442 119.950 0.100 0.000 2.411 300 F HA 0.525 4.997 4.527 -0.092 0.000 0.350 300 F C -0.145 175.709 175.800 0.089 0.000 1.114 300 F CA -0.638 57.428 58.000 0.110 0.000 1.135 300 F CB 1.041 40.072 39.000 0.052 0.000 1.120 300 F HN -0.019 nan 8.300 nan 0.000 0.495 301 L N 4.075 125.410 121.223 0.187 0.000 2.346 301 L HA 0.491 4.775 4.340 -0.092 0.000 0.276 301 L C -0.423 176.484 176.870 0.062 0.000 1.006 301 L CA -0.921 53.954 54.840 0.058 0.000 0.817 301 L CB 2.163 44.142 42.059 -0.132 0.000 1.272 301 L HN 0.463 nan 8.230 nan 0.000 0.421 302 K N 2.073 122.498 120.400 0.041 0.000 2.159 302 K HA 0.621 4.886 4.320 -0.092 0.000 0.266 302 K C -0.989 175.607 176.600 -0.006 0.000 0.975 302 K CA -0.645 55.649 56.287 0.012 0.000 0.865 302 K CB 2.243 34.746 32.500 0.004 0.000 1.087 302 K HN 0.396 nan 8.250 nan 0.000 0.446 303 V N -0.306 119.572 119.914 -0.059 0.000 2.487 303 V HA 0.497 4.562 4.120 -0.092 0.000 0.298 303 V C -0.641 175.385 176.094 -0.114 0.000 1.028 303 V CA -0.955 61.310 62.300 -0.057 0.000 0.860 303 V CB 1.401 33.190 31.823 -0.057 0.000 0.991 303 V HN 0.677 nan 8.190 nan 0.000 0.427 304 K N 3.781 124.123 120.400 -0.096 0.000 2.130 304 K HA 0.396 4.660 4.320 -0.092 0.000 0.268 304 K C -0.368 176.153 176.600 -0.133 0.000 0.983 304 K CA -0.653 55.494 56.287 -0.233 0.000 0.893 304 K CB 1.209 33.398 32.500 -0.519 0.000 1.066 304 K HN 0.901 nan 8.250 nan 0.000 0.450 305 N N 3.751 122.372 118.700 -0.132 0.000 2.426 305 N HA 0.066 4.751 4.740 -0.092 0.000 0.257 305 N C -0.384 175.121 175.510 -0.008 0.000 1.002 305 N CA -0.230 52.839 53.050 0.031 0.000 0.942 305 N CB 0.490 39.002 38.487 0.042 0.000 1.112 305 N HN 0.625 nan 8.380 nan 0.000 0.499 306 W N 2.070 123.446 121.300 0.126 0.000 3.180 306 W HA 0.203 4.807 4.660 -0.093 0.000 0.254 306 W C 1.909 178.473 176.519 0.075 0.000 1.318 306 W CA -0.275 57.137 57.345 0.112 0.000 1.608 306 W CB 0.425 29.976 29.460 0.151 0.000 1.124 306 W HN 0.629 nan 8.180 nan 0.000 0.694 307 E N -0.503 119.814 120.200 0.195 0.000 2.162 307 E HA -0.081 4.214 4.350 -0.092 0.000 0.193 307 E C 1.782 178.390 176.600 0.014 0.000 0.953 307 E CA 1.577 57.984 56.400 0.012 0.000 0.849 307 E CB 0.256 29.897 29.700 -0.099 0.000 0.810 307 E HN 0.200 nan 8.360 nan 0.000 0.470 308 T N -2.420 112.145 114.554 0.017 0.000 3.044 308 T HA 0.105 4.399 4.350 -0.092 0.000 0.260 308 T C 0.266 174.939 174.700 -0.044 0.000 1.019 308 T CA 0.237 62.331 62.100 -0.010 0.000 0.921 308 T CB 0.352 69.219 68.868 -0.003 0.000 1.053 308 T HN -0.047 nan 8.240 nan 0.000 0.533 309 D N 0.346 120.698 120.400 -0.080 0.000 3.067 309 D HA -0.131 4.454 4.640 -0.092 0.000 0.216 309 D C -0.031 176.178 176.300 -0.151 0.000 1.162 309 D CA 0.568 54.477 54.000 -0.153 0.000 0.960 309 D CB -1.921 38.808 40.800 -0.120 0.000 1.129 309 D HN 0.456 nan 8.370 nan 0.000 0.408 310 V N 0.907 120.753 119.914 -0.113 0.000 2.585 310 V HA 0.147 4.212 4.120 -0.092 0.000 0.296 310 V C 0.924 176.928 176.094 -0.150 0.000 1.035 310 V CA -0.076 62.158 62.300 -0.110 0.000 1.084 310 V CB 1.577 33.351 31.823 -0.082 0.000 0.953 310 V HN -0.053 nan 8.190 nan 0.000 0.483 311 V N 7.023 126.849 119.914 -0.146 0.000 2.459 311 V HA 0.528 4.593 4.120 -0.092 0.000 0.295 311 V C -0.138 175.859 176.094 -0.163 0.000 1.029 311 V CA -0.516 61.689 62.300 -0.159 0.000 0.874 311 V CB 1.580 33.322 31.823 -0.134 0.000 0.985 311 V HN 0.627 nan 8.190 nan 0.000 0.438 312 L N 3.379 124.464 121.223 -0.230 0.000 2.354 312 L HA 0.671 4.955 4.340 -0.092 0.000 0.269 312 L C -0.035 176.728 176.870 -0.179 0.000 1.005 312 L CA -0.429 54.229 54.840 -0.303 0.000 0.819 312 L CB 2.546 44.151 42.059 -0.756 0.000 1.311 312 L HN 0.557 nan 8.230 nan 0.000 0.423 313 T N 0.144 114.681 114.554 -0.029 0.000 2.758 313 T HA 0.195 4.489 4.350 -0.092 0.000 0.285 313 T C -0.694 174.112 174.700 0.176 0.000 0.981 313 T CA -0.464 61.667 62.100 0.050 0.000 0.965 313 T CB 1.242 70.123 68.868 0.021 0.000 0.927 313 T HN 0.438 nan 8.240 nan 0.000 0.448 314 D N 2.458 122.983 120.400 0.208 0.000 2.274 314 D HA 0.194 4.779 4.640 -0.092 0.000 0.239 314 D C 0.754 177.042 176.300 -0.020 0.000 1.104 314 D CA -0.348 53.782 54.000 0.217 0.000 0.840 314 D CB 1.479 42.478 40.800 0.332 0.000 1.100 314 D HN 0.617 nan 8.370 nan 0.000 0.477 315 T N 1.145 115.580 114.554 -0.197 0.000 2.985 315 T HA -0.010 4.285 4.350 -0.092 0.000 0.254 315 T C 1.736 176.231 174.700 -0.342 0.000 1.021 315 T CA -0.285 61.598 62.100 -0.362 0.000 0.957 315 T CB 0.225 68.786 68.868 -0.511 0.000 1.047 315 T HN 0.247 nan 8.240 nan 0.000 0.511 316 L N 2.893 123.972 121.223 -0.240 0.000 2.217 316 L HA 0.015 4.299 4.340 -0.092 0.000 0.211 316 L C 2.551 179.213 176.870 -0.348 0.000 1.107 316 L CA 1.569 56.282 54.840 -0.212 0.000 0.783 316 L CB -0.770 41.238 42.059 -0.086 0.000 0.919 316 L HN 0.548 nan 8.230 nan 0.000 0.442 317 H N -1.225 117.452 119.070 -0.656 0.000 2.489 317 H HA -0.120 4.380 4.556 -0.093 0.000 0.293 317 H C 1.871 176.923 175.328 -0.460 0.000 1.066 317 H CA 1.402 56.793 56.048 -1.095 0.000 1.305 317 H CB -0.588 28.418 29.762 -1.259 0.000 1.386 317 H HN 0.420 nan 8.280 nan 0.000 0.551 318 L N 0.745 121.414 121.223 -0.924 0.000 2.201 318 L HA -0.095 4.190 4.340 -0.092 0.000 0.212 318 L C 2.465 179.184 176.870 -0.251 0.000 1.105 318 L CA 1.073 55.598 54.840 -0.524 0.000 0.775 318 L CB -0.237 41.554 42.059 -0.447 0.000 0.913 318 L HN 0.165 nan 8.230 nan 0.000 0.440 319 K N -0.138 120.133 120.400 -0.216 0.000 2.365 319 K HA -0.020 4.245 4.320 -0.092 0.000 0.199 319 K C 1.115 177.692 176.600 -0.038 0.000 1.045 319 K CA 0.225 56.453 56.287 -0.098 0.000 0.962 319 K CB -0.085 32.373 32.500 -0.069 0.000 0.759 319 K HN 0.216 nan 8.250 nan 0.000 0.469 320 S N 0.931 116.607 115.700 -0.041 0.000 2.642 320 S HA -0.107 4.308 4.470 -0.092 0.000 0.308 320 S C 0.857 175.483 174.600 0.044 0.000 1.255 320 S CA 0.659 58.895 58.200 0.059 0.000 1.057 320 S CB 0.682 63.934 63.200 0.087 0.000 0.785 320 S HN 0.283 nan 8.310 nan 0.000 0.500 321 T N 4.094 118.684 114.554 0.061 0.000 3.041 321 T HA 0.370 4.665 4.350 -0.092 0.000 0.276 321 T C 0.005 174.730 174.700 0.042 0.000 0.948 321 T CA -0.229 61.895 62.100 0.042 0.000 0.885 321 T CB -0.256 68.635 68.868 0.038 0.000 1.175 321 T HN 0.564 nan 8.240 nan 0.000 0.529 322 L N 1.108 122.362 121.223 0.052 0.000 2.271 322 L HA 0.696 4.981 4.340 -0.092 0.000 0.265 322 L C -0.338 176.566 176.870 0.055 0.000 1.013 322 L CA -1.210 53.657 54.840 0.045 0.000 0.820 322 L CB 1.996 44.076 42.059 0.035 0.000 1.352 322 L HN 0.028 nan 8.230 nan 0.000 0.443 323 E N -1.050 119.178 120.200 0.048 0.000 2.222 323 E HA 0.237 4.531 4.350 -0.092 0.000 0.272 323 E C 0.036 176.669 176.600 0.055 0.000 0.982 323 E CA -0.118 56.313 56.400 0.052 0.000 0.842 323 E CB 1.687 31.412 29.700 0.042 0.000 1.144 323 E HN 0.708 nan 8.360 nan 0.000 0.397 324 T N -1.273 113.318 114.554 0.061 0.000 3.051 324 T HA 0.202 4.497 4.350 -0.092 0.000 0.255 324 T C 1.455 176.187 174.700 0.053 0.000 1.085 324 T CA 0.410 62.547 62.100 0.062 0.000 1.109 324 T CB 0.170 69.082 68.868 0.075 0.000 0.921 324 T HN 0.759 nan 8.240 nan 0.000 0.488 325 G N 0.501 109.330 108.800 0.048 0.000 2.241 325 G HA2 -0.266 3.639 3.960 -0.092 0.000 0.244 325 G HA3 -0.266 3.639 3.960 -0.092 0.000 0.244 325 G C 0.327 175.255 174.900 0.046 0.000 0.998 325 G CA -0.095 45.031 45.100 0.044 0.000 0.621 325 G HN 0.755 nan 8.290 nan 0.000 0.519 326 C N 1.632 120.962 119.300 0.051 0.000 2.459 326 C HA 0.835 5.239 4.460 -0.092 0.000 0.374 326 C C 1.110 176.133 174.990 0.054 0.000 1.241 326 C CA 0.551 59.600 59.018 0.051 0.000 2.352 326 C CB 0.892 28.663 27.740 0.051 0.000 2.490 326 C HN 0.956 nan 8.230 nan 0.000 0.583 327 T N -1.182 113.409 114.554 0.062 0.000 2.858 327 T HA 0.395 4.689 4.350 -0.092 0.000 0.285 327 T C 0.377 175.126 174.700 0.082 0.000 1.052 327 T CA -0.523 61.623 62.100 0.078 0.000 1.009 327 T CB 1.033 69.957 68.868 0.093 0.000 1.241 327 T HN 0.575 nan 8.240 nan 0.000 0.542 328 E N -0.618 119.643 120.200 0.102 0.000 2.338 328 E HA -0.048 4.246 4.350 -0.092 0.000 0.197 328 E C 1.624 178.218 176.600 -0.010 0.000 1.007 328 E CA 0.950 57.379 56.400 0.048 0.000 0.849 328 E CB -0.147 29.577 29.700 0.041 0.000 0.774 328 E HN 0.595 nan 8.360 nan 0.000 0.506 329 H N -1.075 118.000 119.070 0.009 0.000 2.547 329 H HA 0.296 4.797 4.556 -0.092 0.000 0.272 329 H C 0.233 175.565 175.328 0.007 0.000 0.971 329 H CA 0.403 56.455 56.048 0.007 0.000 1.245 329 H CB 1.016 30.783 29.762 0.008 0.000 1.440 329 H HN 0.091 nan 8.280 nan 0.000 0.540 330 I N 0.503 121.139 120.570 0.111 0.000 2.649 330 I HA 0.132 4.247 4.170 -0.092 0.000 0.289 330 I C -1.200 174.946 176.117 0.048 0.000 1.222 330 I CA -0.609 60.731 61.300 0.067 0.000 1.046 330 I CB 1.876 39.917 38.000 0.068 0.000 1.272 330 I HN -0.001 nan 8.210 nan 0.000 0.425 331 C N 7.745 127.065 119.300 0.032 0.000 2.307 331 C HA 0.528 4.932 4.460 -0.092 0.000 0.340 331 C C 0.869 175.881 174.990 0.036 0.000 1.275 331 C CA -0.437 58.599 59.018 0.030 0.000 1.811 331 C CB 0.354 28.102 27.740 0.014 0.000 2.372 331 C HN 0.869 nan 8.230 nan 0.000 0.531 332 M N 4.834 124.461 119.600 0.045 0.000 2.576 332 M HA 0.184 4.609 4.480 -0.092 0.000 0.322 332 M C 1.864 178.203 176.300 0.065 0.000 1.184 332 M CA 0.098 55.428 55.300 0.051 0.000 0.967 332 M CB 0.104 32.733 32.600 0.049 0.000 1.372 332 M HN 1.026 nan 8.290 nan 0.000 0.509 333 G N 1.174 110.013 108.800 0.065 0.000 2.499 333 G HA2 -0.231 3.673 3.960 -0.092 0.000 0.221 333 G HA3 -0.231 3.673 3.960 -0.092 0.000 0.221 333 G C 1.437 176.414 174.900 0.128 0.000 1.109 333 G CA 1.597 46.751 45.100 0.089 0.000 0.749 333 G HN 0.582 nan 8.290 nan 0.000 0.568 334 S N -0.447 115.321 115.700 0.113 0.000 2.539 334 S HA 0.349 4.763 4.470 -0.092 0.000 0.221 334 S C 0.740 175.423 174.600 0.139 0.000 0.987 334 S CA -0.642 57.641 58.200 0.140 0.000 0.929 334 S CB 0.185 63.446 63.200 0.102 0.000 0.832 334 S HN 0.054 nan 8.310 nan 0.000 0.492 335 I N 2.844 123.482 120.570 0.114 0.000 2.533 335 I HA 0.128 4.243 4.170 -0.092 0.000 0.284 335 I C 1.755 177.952 176.117 0.133 0.000 1.109 335 I CA 0.109 61.468 61.300 0.098 0.000 1.412 335 I CB -0.071 37.968 38.000 0.064 0.000 1.396 335 I HN 0.294 nan 8.210 nan 0.000 0.543 336 M N 5.854 125.535 119.600 0.135 0.000 2.108 336 M HA -0.080 4.345 4.480 -0.092 0.000 0.261 336 M C 0.379 176.683 176.300 0.008 0.000 1.066 336 M CA 1.811 57.206 55.300 0.159 0.000 1.107 336 M CB -0.111 32.566 32.600 0.128 0.000 1.356 336 M HN 0.429 nan 8.290 nan 0.000 0.406 337 L N 0.415 121.618 121.223 -0.033 0.000 2.490 337 L HA 0.379 4.663 4.340 -0.092 0.000 0.256 337 L C -2.253 174.612 176.870 -0.008 0.000 1.089 337 L CA -1.556 53.238 54.840 -0.076 0.000 0.916 337 L CB 0.379 42.337 42.059 -0.168 0.000 1.188 337 L HN 0.003 nan 8.230 nan 0.000 0.476 351 K N 0.506 120.934 120.400 0.047 0.000 2.103 351 K HA -0.144 4.120 4.320 -0.092 0.000 0.207 351 K C 1.133 177.778 176.600 0.075 0.000 1.048 351 K CA 1.664 57.985 56.287 0.058 0.000 0.930 351 K CB -0.040 32.480 32.500 0.033 0.000 0.716 351 K HN 0.467 nan 8.250 nan 0.000 0.444 352 D N 1.009 121.445 120.400 0.060 0.000 2.084 352 D HA -0.140 4.444 4.640 -0.092 0.000 0.196 352 D C 2.026 178.374 176.300 0.080 0.000 0.985 352 D CA 1.227 55.268 54.000 0.068 0.000 0.826 352 D CB -0.233 40.594 40.800 0.045 0.000 0.978 352 D HN 0.253 nan 8.370 nan 0.000 0.456 353 Q N -0.197 119.640 119.800 0.062 0.000 2.096 353 Q HA -0.133 4.151 4.340 -0.092 0.000 0.204 353 Q C 2.116 178.158 176.000 0.071 0.000 0.982 353 Q CA 0.734 56.570 55.803 0.056 0.000 0.850 353 Q CB -0.135 28.628 28.738 0.041 0.000 0.901 353 Q HN 0.175 nan 8.270 nan 0.000 0.422 354 L N -0.178 121.102 121.223 0.096 0.000 2.109 354 L HA -0.078 4.207 4.340 -0.092 0.000 0.207 354 L C 1.961 178.912 176.870 0.135 0.000 1.086 354 L CA 1.454 56.367 54.840 0.122 0.000 0.760 354 L CB -0.514 41.634 42.059 0.149 0.000 0.910 354 L HN 0.129 nan 8.230 nan 0.000 0.437 355 F N 1.086 121.036 119.950 -0.001 0.000 2.146 355 F HA -0.027 4.444 4.527 -0.093 0.000 0.298 355 F C -0.577 175.215 175.800 -0.013 0.000 1.096 355 F CA 0.837 58.814 58.000 -0.037 0.000 1.275 355 F CB -1.647 37.324 39.000 -0.049 0.000 1.008 355 F HN 0.142 nan 8.300 nan 0.000 0.480 356 P HA -0.207 nan 4.420 nan 0.000 0.215 356 P C 2.173 179.372 177.300 -0.170 0.000 1.157 356 P CA 1.908 64.895 63.100 -0.189 0.000 0.874 356 P CB -0.168 31.508 31.700 -0.040 0.000 0.790 357 L N -1.104 120.080 121.223 -0.065 0.000 2.012 357 L HA -0.228 4.057 4.340 -0.092 0.000 0.210 357 L C 2.537 179.418 176.870 0.017 0.000 1.073 357 L CA 1.819 56.660 54.840 0.001 0.000 0.748 357 L CB -1.391 40.692 42.059 0.040 0.000 0.891 357 L HN -0.039 nan 8.230 nan 0.000 0.431 358 A N 0.175 122.965 122.820 -0.050 0.000 1.865 358 A HA -0.291 3.974 4.320 -0.092 0.000 0.217 358 A C 2.405 179.915 177.584 -0.125 0.000 1.191 358 A CA 2.222 54.215 52.037 -0.074 0.000 0.623 358 A CB -0.593 18.209 19.000 -0.330 0.000 0.826 358 A HN 0.329 nan 8.150 nan 0.000 0.444 359 K N -0.496 119.624 120.400 -0.468 0.000 2.044 359 K HA -0.248 4.016 4.320 -0.092 0.000 0.210 359 K C 2.196 178.736 176.600 -0.100 0.000 1.049 359 K CA 1.870 57.915 56.287 -0.403 0.000 0.927 359 K CB -0.220 31.878 32.500 -0.670 0.000 0.713 359 K HN 0.636 nan 8.250 nan 0.000 0.443 360 E N -0.206 119.959 120.200 -0.058 0.000 2.038 360 E HA -0.239 4.056 4.350 -0.092 0.000 0.195 360 E C 1.957 178.632 176.600 0.125 0.000 1.000 360 E CA 1.580 58.004 56.400 0.041 0.000 0.803 360 E CB -0.246 29.478 29.700 0.041 0.000 0.750 360 E HN 0.378 nan 8.360 nan 0.000 0.448 361 F N 1.227 121.197 119.950 0.034 0.000 2.134 361 F HA -0.149 4.323 4.527 -0.091 0.000 0.299 361 F C 2.050 177.919 175.800 0.116 0.000 1.097 361 F CA 1.304 59.358 58.000 0.090 0.000 1.264 361 F CB -0.232 38.834 39.000 0.110 0.000 1.001 361 F HN -0.011 nan 8.300 nan 0.000 0.479 362 L N -0.063 121.166 121.223 0.009 0.000 2.093 362 L HA -0.174 4.110 4.340 -0.092 0.000 0.208 362 L C 2.071 178.963 176.870 0.038 0.000 1.085 362 L CA 1.220 56.059 54.840 -0.002 0.000 0.755 362 L CB -0.851 41.320 42.059 0.188 0.000 0.904 362 L HN 0.042 nan 8.230 nan 0.000 0.435 363 D N 0.034 120.490 120.400 0.093 0.000 2.116 363 D HA -0.257 4.328 4.640 -0.092 0.000 0.193 363 D C 2.256 178.612 176.300 0.094 0.000 0.998 363 D CA 1.639 55.741 54.000 0.169 0.000 0.836 363 D CB -0.175 40.809 40.800 0.306 0.000 0.951 363 D HN 0.518 nan 8.370 nan 0.000 0.449 364 Q N -0.699 119.086 119.800 -0.026 0.000 2.123 364 Q HA -0.210 4.075 4.340 -0.092 0.000 0.199 364 Q C 2.203 178.024 176.000 -0.298 0.000 0.966 364 Q CA 0.905 56.656 55.803 -0.087 0.000 0.845 364 Q CB -0.742 27.985 28.738 -0.019 0.000 0.907 364 Q HN 0.400 nan 8.270 nan 0.000 0.439 365 Y N 0.809 120.671 120.300 -0.729 0.000 2.081 365 Y HA -0.299 4.196 4.550 -0.092 0.000 0.280 365 Y C 1.610 177.068 175.900 -0.738 0.000 1.163 365 Y CA 1.891 59.315 58.100 -1.127 0.000 1.135 365 Y CB -0.515 37.168 38.460 -1.294 0.000 0.970 365 Y HN 0.121 nan 8.280 nan 0.000 0.498 366 Y N -0.962 118.961 120.300 -0.628 0.000 2.373 366 Y HA -0.138 4.357 4.550 -0.092 0.000 0.293 366 Y C 2.978 178.639 175.900 -0.398 0.000 1.129 366 Y CA 1.459 59.173 58.100 -0.643 0.000 1.226 366 Y CB -0.564 37.366 38.460 -0.883 0.000 1.000 366 Y HN 0.168 nan 8.280 nan 0.000 0.549 367 S N -0.499 115.149 115.700 -0.086 0.000 2.356 367 S HA -0.215 4.200 4.470 -0.092 0.000 0.223 367 S C 2.396 176.903 174.600 -0.155 0.000 1.032 367 S CA 1.618 59.805 58.200 -0.021 0.000 1.005 367 S CB -0.590 62.594 63.200 -0.026 0.000 0.867 367 S HN 0.636 nan 8.310 nan 0.000 0.449 368 S N 2.050 117.590 115.700 -0.267 0.000 2.382 368 S HA -0.111 4.304 4.470 -0.092 0.000 0.228 368 S C 1.649 176.100 174.600 -0.249 0.000 1.027 368 S CA 1.280 59.354 58.200 -0.209 0.000 0.991 368 S CB -1.018 62.100 63.200 -0.137 0.000 0.823 368 S HN 0.774 nan 8.310 nan 0.000 0.469 369 I N -1.729 118.579 120.570 -0.437 0.000 3.749 369 I HA 0.380 4.494 4.170 -0.092 0.000 0.314 369 I C 0.098 176.101 176.117 -0.191 0.000 1.278 369 I CA -0.477 60.622 61.300 -0.335 0.000 1.158 369 I CB -0.788 36.920 38.000 -0.485 0.000 1.018 369 I HN 0.014 nan 8.210 nan 0.000 0.435 370 K N 1.713 122.032 120.400 -0.135 0.000 3.077 370 K HA -0.189 4.075 4.320 -0.092 0.000 0.264 370 K C 0.255 176.849 176.600 -0.011 0.000 1.008 370 K CA 0.642 56.898 56.287 -0.052 0.000 0.740 370 K CB -1.317 31.160 32.500 -0.038 0.000 1.273 370 K HN 0.619 nan 8.250 nan 0.000 0.477 371 R N 0.147 120.648 120.500 0.002 0.000 2.659 371 R HA 0.137 4.421 4.340 -0.092 0.000 0.418 371 R C -0.217 176.157 176.300 0.123 0.000 1.076 371 R CA -0.441 55.704 56.100 0.075 0.000 1.093 371 R CB 0.301 30.664 30.300 0.104 0.000 1.400 371 R HN 0.124 nan 8.270 nan 0.000 0.583 372 F N 1.115 121.055 119.950 -0.017 0.000 2.578 372 F HA 0.130 4.601 4.527 -0.093 0.000 0.376 372 F C 1.475 177.363 175.800 0.147 0.000 1.085 372 F CA 1.831 59.847 58.000 0.026 0.000 1.260 372 F CB 0.777 39.768 39.000 -0.015 0.000 1.095 372 F HN 0.464 nan 8.300 nan 0.000 0.573 373 G N 3.287 112.006 108.800 -0.135 0.000 2.155 373 G HA2 -0.294 3.611 3.960 -0.092 0.000 0.257 373 G HA3 -0.294 3.611 3.960 -0.092 0.000 0.257 373 G C 0.234 175.097 174.900 -0.063 0.000 0.983 373 G CA 0.421 45.439 45.100 -0.137 0.000 0.676 373 G HN 1.137 nan 8.290 nan 0.000 0.528 374 S N -0.936 114.755 115.700 -0.016 0.000 2.681 374 S HA 0.589 5.004 4.470 -0.092 0.000 0.270 374 S C 1.480 176.037 174.600 -0.070 0.000 1.209 374 S CA 0.413 58.604 58.200 -0.015 0.000 0.988 374 S CB 1.879 65.100 63.200 0.036 0.000 1.006 374 S HN 0.356 nan 8.310 nan 0.000 0.558 375 K N 0.563 120.935 120.400 -0.047 0.000 2.001 375 K HA -0.200 4.065 4.320 -0.092 0.000 0.214 375 K C 2.297 178.854 176.600 -0.072 0.000 1.050 375 K CA 1.685 57.937 56.287 -0.059 0.000 0.934 375 K CB -1.114 31.369 32.500 -0.028 0.000 0.718 375 K HN 0.784 nan 8.250 nan 0.000 0.443 376 A N 0.915 123.723 122.820 -0.021 0.000 1.917 376 A HA -0.260 4.004 4.320 -0.092 0.000 0.219 376 A C 2.103 179.572 177.584 -0.192 0.000 1.182 376 A CA 2.007 54.052 52.037 0.013 0.000 0.633 376 A CB -1.075 18.027 19.000 0.170 0.000 0.819 376 A HN 0.673 nan 8.150 nan 0.000 0.448 377 H N -1.135 117.575 119.070 -0.600 0.000 2.251 377 H HA -0.177 4.323 4.556 -0.092 0.000 0.294 377 H C 2.153 177.108 175.328 -0.622 0.000 1.078 377 H CA 1.772 57.131 56.048 -1.149 0.000 1.246 377 H CB -0.100 29.152 29.762 -0.850 0.000 1.358 377 H HN 0.353 nan 8.280 nan 0.000 0.488 378 M N 0.893 120.230 119.600 -0.439 0.000 2.108 378 M HA -0.175 4.250 4.480 -0.092 0.000 0.261 378 M C 1.785 177.955 176.300 -0.217 0.000 1.066 378 M CA 1.217 56.297 55.300 -0.367 0.000 1.107 378 M CB -0.916 31.524 32.600 -0.266 0.000 1.356 378 M HN 0.368 nan 8.290 nan 0.000 0.406 379 D N -0.094 120.212 120.400 -0.157 0.000 2.104 379 D HA -0.179 4.405 4.640 -0.092 0.000 0.194 379 D C 2.097 178.363 176.300 -0.057 0.000 0.994 379 D CA 1.382 55.332 54.000 -0.084 0.000 0.830 379 D CB -0.371 40.402 40.800 -0.045 0.000 0.959 379 D HN 0.266 nan 8.370 nan 0.000 0.452 380 R N 0.311 120.774 120.500 -0.061 0.000 2.096 380 R HA -0.094 4.190 4.340 -0.092 0.000 0.235 380 R C 2.167 178.477 176.300 0.017 0.000 1.127 380 R CA 0.747 56.858 56.100 0.019 0.000 0.968 380 R CB -0.684 29.678 30.300 0.104 0.000 0.861 380 R HN 0.071 nan 8.270 nan 0.000 0.440 381 L N 0.729 121.929 121.223 -0.039 0.000 2.046 381 L HA -0.093 4.192 4.340 -0.092 0.000 0.208 381 L C 2.159 179.062 176.870 0.055 0.000 1.077 381 L CA 2.014 56.871 54.840 0.029 0.000 0.747 381 L CB -0.665 41.355 42.059 -0.065 0.000 0.896 381 L HN 0.260 nan 8.230 nan 0.000 0.432 382 E N -0.353 119.829 120.200 -0.031 0.000 2.072 382 E HA -0.257 4.037 4.350 -0.092 0.000 0.191 382 E C 2.141 178.707 176.600 -0.057 0.000 0.985 382 E CA 1.462 57.822 56.400 -0.066 0.000 0.801 382 E CB -0.126 29.529 29.700 -0.075 0.000 0.750 382 E HN 0.532 nan 8.360 nan 0.000 0.452 383 E N -0.582 119.605 120.200 -0.021 0.000 2.070 383 E HA -0.194 4.100 4.350 -0.092 0.000 0.197 383 E C 1.945 178.547 176.600 0.005 0.000 1.004 383 E CA 1.755 58.155 56.400 0.001 0.000 0.805 383 E CB -0.009 29.709 29.700 0.031 0.000 0.744 383 E HN 0.192 nan 8.360 nan 0.000 0.451 384 V N 1.254 121.175 119.914 0.012 0.000 2.453 384 V HA -0.205 3.860 4.120 -0.092 0.000 0.247 384 V C 2.219 178.273 176.094 -0.067 0.000 1.048 384 V CA 1.825 64.108 62.300 -0.029 0.000 1.049 384 V CB -0.759 30.983 31.823 -0.135 0.000 0.672 384 V HN 0.335 nan 8.190 nan 0.000 0.457 385 N N 0.593 119.225 118.700 -0.113 0.000 2.069 385 N HA -0.185 4.499 4.740 -0.092 0.000 0.191 385 N C 1.796 177.155 175.510 -0.251 0.000 1.031 385 N CA 1.579 54.381 53.050 -0.412 0.000 0.852 385 N CB -0.169 37.913 38.487 -0.675 0.000 1.018 385 N HN 0.408 nan 8.380 nan 0.000 0.423 386 K N -0.046 120.264 120.400 -0.149 0.000 2.217 386 K HA -0.105 4.160 4.320 -0.092 0.000 0.202 386 K C 1.737 178.309 176.600 -0.046 0.000 1.051 386 K CA 0.787 57.017 56.287 -0.093 0.000 0.952 386 K CB 0.001 32.462 32.500 -0.066 0.000 0.736 386 K HN 0.399 nan 8.250 nan 0.000 0.453 387 E N 1.087 121.278 120.200 -0.016 0.000 2.112 387 E HA -0.088 4.206 4.350 -0.092 0.000 0.190 387 E C 1.896 178.525 176.600 0.049 0.000 0.979 387 E CA 0.531 56.953 56.400 0.038 0.000 0.814 387 E CB 0.130 29.888 29.700 0.097 0.000 0.762 387 E HN 0.185 nan 8.360 nan 0.000 0.460 388 I N 1.047 121.636 120.570 0.031 0.000 2.202 388 I HA -0.197 3.918 4.170 -0.092 0.000 0.242 388 I C 2.513 178.635 176.117 0.008 0.000 1.091 388 I CA 0.841 62.170 61.300 0.049 0.000 1.368 388 I CB -0.181 37.845 38.000 0.042 0.000 1.058 388 I HN 0.103 nan 8.210 nan 0.000 0.410 389 E N 0.364 120.537 120.200 -0.045 0.000 2.204 389 E HA -0.178 4.117 4.350 -0.092 0.000 0.195 389 E C 2.264 178.850 176.600 -0.022 0.000 0.990 389 E CA 1.083 57.454 56.400 -0.048 0.000 0.821 389 E CB 0.027 29.674 29.700 -0.089 0.000 0.750 389 E HN 0.270 nan 8.360 nan 0.000 0.477 390 S N -1.071 114.622 115.700 -0.012 0.000 2.427 390 S HA -0.043 4.372 4.470 -0.092 0.000 0.224 390 S C 1.790 176.398 174.600 0.014 0.000 1.047 390 S CA 1.362 59.562 58.200 -0.001 0.000 0.953 390 S CB 0.199 63.399 63.200 -0.001 0.000 0.824 390 S HN 0.472 nan 8.310 nan 0.000 0.502 391 T N -1.351 113.219 114.554 0.028 0.000 3.044 391 T HA 0.219 4.514 4.350 -0.092 0.000 0.260 391 T C 0.877 175.604 174.700 0.044 0.000 1.019 391 T CA 1.064 63.187 62.100 0.037 0.000 0.921 391 T CB 0.072 68.968 68.868 0.046 0.000 1.053 391 T HN 0.624 nan 8.240 nan 0.000 0.533 392 S N -0.908 114.820 115.700 0.047 0.000 3.127 392 S HA -0.212 4.203 4.470 -0.092 0.000 0.281 392 S C 0.316 174.963 174.600 0.078 0.000 1.293 392 S CA 1.643 59.875 58.200 0.053 0.000 1.156 392 S CB -2.705 60.518 63.200 0.039 0.000 1.389 392 S HN 1.305 nan 8.310 nan 0.000 0.672 393 T N -0.536 114.081 114.554 0.105 0.000 2.653 393 T HA 0.658 4.953 4.350 -0.092 0.000 0.306 393 T C -1.516 173.334 174.700 0.250 0.000 1.426 393 T CA 0.002 62.194 62.100 0.153 0.000 1.008 393 T CB 1.079 69.969 68.868 0.036 0.000 1.692 393 T HN 1.530 nan 8.240 nan 0.000 0.483 394 Y N -0.692 119.617 120.300 0.015 0.000 2.725 394 Y HA 0.829 5.325 4.550 -0.090 0.000 0.333 394 Y C -1.623 174.293 175.900 0.026 0.000 1.242 394 Y CA -1.229 56.890 58.100 0.031 0.000 1.059 394 Y CB 1.027 39.523 38.460 0.061 0.000 1.306 394 Y HN 0.465 nan 8.280 nan 0.000 0.454 395 Q N 1.995 121.808 119.800 0.020 0.000 2.365 395 Q HA 0.498 4.782 4.340 -0.092 0.000 0.269 395 Q C -1.231 174.787 176.000 0.030 0.000 1.061 395 Q CA -0.847 54.920 55.803 -0.060 0.000 0.816 395 Q CB 3.152 31.900 28.738 0.017 0.000 1.325 395 Q HN 0.785 nan 8.270 nan 0.000 0.446 396 L N 2.116 123.327 121.223 -0.021 0.000 2.349 396 L HA 0.289 4.573 4.340 -0.092 0.000 0.275 396 L C 0.617 177.510 176.870 0.039 0.000 1.115 396 L CA -0.716 54.155 54.840 0.051 0.000 0.820 396 L CB 0.361 42.427 42.059 0.011 0.000 1.135 396 L HN 0.184 nan 8.230 nan 0.000 0.445 397 K N 1.729 122.155 120.400 0.042 0.000 2.319 397 K HA 0.022 4.287 4.320 -0.092 0.000 0.265 397 K C 0.478 177.063 176.600 -0.026 0.000 1.000 397 K CA -0.262 56.029 56.287 0.007 0.000 0.943 397 K CB 0.642 33.142 32.500 -0.001 0.000 0.950 397 K HN 0.457 nan 8.250 nan 0.000 0.485 398 D N 1.009 121.396 120.400 -0.021 0.000 2.126 398 D HA -0.196 4.388 4.640 -0.092 0.000 0.190 398 D C 1.725 178.009 176.300 -0.025 0.000 1.001 398 D CA 2.487 56.469 54.000 -0.030 0.000 0.841 398 D CB -0.425 40.363 40.800 -0.020 0.000 0.949 398 D HN 0.767 nan 8.370 nan 0.000 0.446 399 T N -0.869 113.672 114.554 -0.022 0.000 2.699 399 T HA -0.203 4.091 4.350 -0.092 0.000 0.268 399 T C 1.791 176.463 174.700 -0.046 0.000 1.036 399 T CA 1.517 63.619 62.100 0.004 0.000 1.147 399 T CB -0.487 68.400 68.868 0.032 0.000 0.862 399 T HN 0.273 nan 8.240 nan 0.000 0.446 400 E N 0.877 120.948 120.200 -0.215 0.000 2.072 400 E HA 0.008 4.303 4.350 -0.092 0.000 0.191 400 E C 2.154 178.843 176.600 0.148 0.000 0.985 400 E CA 1.009 57.306 56.400 -0.173 0.000 0.801 400 E CB -0.319 29.325 29.700 -0.092 0.000 0.750 400 E HN 0.376 nan 8.360 nan 0.000 0.452 401 L N 1.065 122.300 121.223 0.020 0.000 2.017 401 L HA -0.175 4.110 4.340 -0.092 0.000 0.208 401 L C 2.133 178.994 176.870 -0.015 0.000 1.073 401 L CA 1.527 56.332 54.840 -0.059 0.000 0.745 401 L CB -0.156 41.819 42.059 -0.140 0.000 0.894 401 L HN 0.097 nan 8.230 nan 0.000 0.432 402 I N -1.593 118.995 120.570 0.030 0.000 2.226 402 I HA -0.344 3.771 4.170 -0.092 0.000 0.245 402 I C 2.379 178.605 176.117 0.182 0.000 1.100 402 I CA 1.749 63.083 61.300 0.058 0.000 1.374 402 I CB -0.489 37.539 38.000 0.047 0.000 1.057 402 I HN 0.369 nan 8.210 nan 0.000 0.413 403 Y N 1.608 122.005 120.300 0.161 0.000 2.181 403 Y HA -0.200 4.294 4.550 -0.093 0.000 0.288 403 Y C 2.387 178.494 175.900 0.346 0.000 1.146 403 Y CA 1.722 60.000 58.100 0.296 0.000 1.164 403 Y CB -0.704 37.940 38.460 0.306 0.000 0.982 403 Y HN 0.083 nan 8.280 nan 0.000 0.515 404 G N -0.222 108.802 108.800 0.374 0.000 2.402 404 G HA2 -0.240 3.664 3.960 -0.092 0.000 0.216 404 G HA3 -0.240 3.664 3.960 -0.092 0.000 0.216 404 G C 1.797 176.686 174.900 -0.018 0.000 1.162 404 G CA 0.902 46.115 45.100 0.189 0.000 0.777 404 G HN 0.605 nan 8.290 nan 0.000 0.539 405 A N 0.743 123.543 122.820 -0.034 0.000 1.902 405 A HA 0.015 4.279 4.320 -0.092 0.000 0.217 405 A C 2.294 179.926 177.584 0.080 0.000 1.181 405 A CA 1.936 53.941 52.037 -0.053 0.000 0.623 405 A CB -0.350 18.624 19.000 -0.042 0.000 0.818 405 A HN 0.357 nan 8.150 nan 0.000 0.443 406 K N -1.488 119.003 120.400 0.152 0.000 2.097 406 K HA -0.149 4.115 4.320 -0.092 0.000 0.205 406 K C 1.919 178.623 176.600 0.173 0.000 1.050 406 K CA 1.635 58.090 56.287 0.280 0.000 0.938 406 K CB -0.254 32.433 32.500 0.311 0.000 0.718 406 K HN 0.645 nan 8.250 nan 0.000 0.442 407 H N -0.215 118.798 119.070 -0.095 0.000 2.428 407 H HA 0.053 4.553 4.556 -0.093 0.000 0.296 407 H C 1.842 177.056 175.328 -0.190 0.000 1.062 407 H CA 1.087 56.972 56.048 -0.271 0.000 1.350 407 H CB -0.033 29.458 29.762 -0.451 0.000 1.403 407 H HN 0.232 nan 8.280 nan 0.000 0.533 408 A N 0.414 123.169 122.820 -0.110 0.000 1.908 408 A HA -0.221 4.044 4.320 -0.092 0.000 0.218 408 A C 2.048 179.639 177.584 0.012 0.000 1.181 408 A CA 1.626 53.475 52.037 -0.314 0.000 0.627 408 A CB -0.928 17.498 19.000 -0.958 0.000 0.818 408 A HN 0.614 nan 8.150 nan 0.000 0.445 409 W N 0.625 121.935 121.300 0.017 0.000 2.407 409 W HA -0.040 4.567 4.660 -0.089 0.000 0.305 409 W C 2.310 178.793 176.519 -0.060 0.000 1.196 409 W CA 1.238 58.629 57.345 0.076 0.000 1.311 409 W CB -0.698 28.801 29.460 0.065 0.000 1.135 409 W HN 0.340 nan 8.180 nan 0.000 0.514 410 R N 0.290 120.700 120.500 -0.150 0.000 2.139 410 R HA -0.201 4.083 4.340 -0.092 0.000 0.243 410 R C 1.297 177.406 176.300 -0.319 0.000 1.145 410 R CA 1.835 57.600 56.100 -0.559 0.000 0.976 410 R CB -0.427 29.133 30.300 -1.234 0.000 0.866 410 R HN 0.105 nan 8.270 nan 0.000 0.449 411 N N -0.203 118.388 118.700 -0.182 0.000 2.336 411 N HA 0.057 4.741 4.740 -0.092 0.000 0.189 411 N C -0.609 174.864 175.510 -0.062 0.000 1.113 411 N CA 0.428 53.401 53.050 -0.129 0.000 0.858 411 N CB 0.867 39.291 38.487 -0.105 0.000 0.970 411 N HN 0.127 nan 8.380 nan 0.000 0.471 412 A N 1.028 123.865 122.820 0.029 0.000 2.475 412 A HA 0.188 4.452 4.320 -0.092 0.000 0.293 412 A C 1.391 178.977 177.584 0.005 0.000 1.252 412 A CA -0.239 51.828 52.037 0.050 0.000 0.920 412 A CB -0.131 18.962 19.000 0.155 0.000 1.125 412 A HN 0.256 nan 8.150 nan 0.000 0.528 413 S N 2.647 118.310 115.700 -0.061 0.000 2.515 413 S HA -0.098 4.317 4.470 -0.092 0.000 0.231 413 S C 1.406 175.980 174.600 -0.043 0.000 0.987 413 S CA 0.843 59.005 58.200 -0.063 0.000 0.936 413 S CB -0.159 62.969 63.200 -0.120 0.000 0.766 413 S HN 0.750 nan 8.310 nan 0.000 0.528 414 R N -0.435 120.016 120.500 -0.081 0.000 2.334 414 R HA 0.277 4.561 4.340 -0.092 0.000 0.216 414 R C 0.068 176.389 176.300 0.035 0.000 0.905 414 R CA -0.023 56.045 56.100 -0.053 0.000 1.064 414 R CB 0.010 30.111 30.300 -0.331 0.000 1.046 414 R HN 0.422 nan 8.270 nan 0.000 0.508 415 C N 0.702 120.013 119.300 0.019 0.000 2.265 415 C HA 0.213 4.617 4.460 -0.092 0.000 0.332 415 C C 1.967 176.928 174.990 -0.049 0.000 1.248 415 C CA -0.662 58.390 59.018 0.057 0.000 1.727 415 C CB 0.451 28.303 27.740 0.187 0.000 2.348 415 C HN 0.274 nan 8.230 nan 0.000 0.519 416 V N 5.982 125.818 119.914 -0.130 0.000 3.041 416 V HA 0.138 4.203 4.120 -0.092 0.000 0.260 416 V C 1.890 178.009 176.094 0.041 0.000 1.105 416 V CA 2.352 64.481 62.300 -0.284 0.000 1.125 416 V CB -0.208 31.477 31.823 -0.230 0.000 0.730 416 V HN 1.072 nan 8.190 nan 0.000 0.479 417 G N -0.787 108.075 108.800 0.103 0.000 3.314 417 G HA2 0.023 3.928 3.960 -0.092 0.000 0.238 417 G HA3 0.023 3.928 3.960 -0.092 0.000 0.238 417 G C 1.269 176.209 174.900 0.068 0.000 1.184 417 G CA -0.323 44.851 45.100 0.123 0.000 0.806 417 G HN 0.443 nan 8.290 nan 0.000 0.536 418 R N -0.205 120.280 120.500 -0.025 0.000 2.316 418 R HA 0.171 4.456 4.340 -0.092 0.000 0.202 418 R C 2.017 177.807 176.300 -0.849 0.000 1.029 418 R CA -0.002 55.813 56.100 -0.475 0.000 1.018 418 R CB -0.133 30.010 30.300 -0.261 0.000 0.888 418 R HN 0.459 nan 8.270 nan 0.000 0.471 419 I N 0.954 121.143 120.570 -0.636 0.000 2.454 419 I HA -0.266 3.849 4.170 -0.092 0.000 0.254 419 I C 1.313 177.235 176.117 -0.325 0.000 1.156 419 I CA 1.351 62.355 61.300 -0.494 0.000 1.433 419 I CB 0.189 38.138 38.000 -0.085 0.000 1.082 419 I HN 0.177 nan 8.210 nan 0.000 0.432 420 Q N 0.622 120.193 119.800 -0.382 0.000 2.444 420 Q HA -0.115 4.170 4.340 -0.092 0.000 0.206 420 Q C 1.655 177.166 176.000 -0.815 0.000 0.948 420 Q CA 0.586 56.162 55.803 -0.378 0.000 0.946 420 Q CB -0.289 28.389 28.738 -0.101 0.000 1.027 420 Q HN 0.806 nan 8.270 nan 0.000 0.513 421 W N 1.107 121.684 121.300 -1.205 0.000 2.308 421 W HA -0.220 4.384 4.660 -0.093 0.000 0.301 421 W C 1.316 177.476 176.519 -0.598 0.000 1.220 421 W CA 1.591 58.061 57.345 -1.458 0.000 1.240 421 W CB -1.273 27.543 29.460 -1.073 0.000 1.142 421 W HN 0.185 nan 8.180 nan 0.000 0.521 422 S N 0.741 115.542 115.700 -1.498 0.000 2.527 422 S HA 0.037 4.452 4.470 -0.092 0.000 0.222 422 S C 0.804 175.085 174.600 -0.531 0.000 0.985 422 S CA 0.146 57.559 58.200 -1.311 0.000 0.921 422 S CB -0.431 61.787 63.200 -1.637 0.000 0.772 422 S HN 0.264 nan 8.310 nan 0.000 0.529 423 K N 1.543 121.740 120.400 -0.338 0.000 2.319 423 K HA 0.462 4.726 4.320 -0.092 0.000 0.237 423 K C -1.334 175.324 176.600 0.096 0.000 1.113 423 K CA -0.351 55.879 56.287 -0.094 0.000 1.072 423 K CB 0.586 33.060 32.500 -0.043 0.000 1.734 423 K HN 0.230 nan 8.250 nan 0.000 0.429 424 L N 1.713 122.986 121.223 0.083 0.000 2.406 424 L HA 0.262 4.546 4.340 -0.092 0.000 0.272 424 L C -1.013 175.848 176.870 -0.014 0.000 0.980 424 L CA -0.573 54.358 54.840 0.152 0.000 0.831 424 L CB 1.878 44.110 42.059 0.290 0.000 1.253 424 L HN 0.276 nan 8.230 nan 0.000 0.406 425 Q N 3.346 123.093 119.800 -0.088 0.000 2.295 425 Q HA 0.508 4.793 4.340 -0.092 0.000 0.259 425 Q C -1.536 174.163 176.000 -0.502 0.000 0.976 425 Q CA -0.076 55.524 55.803 -0.339 0.000 0.923 425 Q CB 1.201 29.684 28.738 -0.426 0.000 1.185 425 Q HN 0.542 nan 8.270 nan 0.000 0.410 426 V N 6.019 125.637 119.914 -0.493 0.000 2.398 426 V HA 0.442 4.506 4.120 -0.092 0.000 0.286 426 V C -0.716 175.046 176.094 -0.552 0.000 1.026 426 V CA -0.540 61.524 62.300 -0.392 0.000 0.868 426 V CB 0.602 32.297 31.823 -0.212 0.000 0.982 426 V HN 0.642 nan 8.190 nan 0.000 0.443 427 F N 2.499 122.331 119.950 -0.197 0.000 2.388 427 F HA 0.392 4.868 4.527 -0.084 0.000 0.358 427 F C 0.380 176.025 175.800 -0.258 0.000 1.122 427 F CA -1.030 56.850 58.000 -0.200 0.000 1.056 427 F CB 1.248 40.143 39.000 -0.174 0.000 1.155 427 F HN 0.417 nan 8.300 nan 0.000 0.461 428 D N 3.091 123.460 120.400 -0.051 0.000 2.336 428 D HA 0.382 4.967 4.640 -0.092 0.000 0.249 428 D C 0.110 176.246 176.300 -0.275 0.000 1.213 428 D CA 0.165 54.060 54.000 -0.174 0.000 0.870 428 D CB 1.235 41.972 40.800 -0.105 0.000 1.076 428 D HN 0.626 nan 8.370 nan 0.000 0.483 429 A N 4.584 127.063 122.820 -0.568 0.000 2.637 429 A HA 0.156 4.421 4.320 -0.092 0.000 0.293 429 A C 1.578 178.852 177.584 -0.517 0.000 1.216 429 A CA -0.387 51.072 52.037 -0.963 0.000 0.956 429 A CB 0.035 17.953 19.000 -1.804 0.000 1.174 429 A HN 0.550 nan 8.150 nan 0.000 0.525 430 R N 0.584 120.908 120.500 -0.293 0.000 2.328 430 R HA -0.097 4.187 4.340 -0.092 0.000 0.207 430 R C 0.674 176.917 176.300 -0.096 0.000 1.056 430 R CA 1.262 57.258 56.100 -0.172 0.000 1.016 430 R CB 0.006 30.255 30.300 -0.085 0.000 0.872 430 R HN 0.672 nan 8.270 nan 0.000 0.471 431 D N -0.881 119.493 120.400 -0.042 0.000 2.339 431 D HA -0.055 4.530 4.640 -0.092 0.000 0.217 431 D C 0.348 176.723 176.300 0.125 0.000 1.050 431 D CA -0.247 53.786 54.000 0.056 0.000 0.856 431 D CB -0.463 40.395 40.800 0.097 0.000 0.922 431 D HN -0.007 nan 8.370 nan 0.000 0.518 432 C N 1.339 120.704 119.300 0.109 0.000 2.662 432 C HA 0.423 4.828 4.460 -0.092 0.000 0.420 432 C C 1.823 177.000 174.990 0.311 0.000 1.314 432 C CA 0.860 60.039 59.018 0.269 0.000 1.963 432 C CB -0.055 27.892 27.740 0.346 0.000 2.686 432 C HN 0.586 nan 8.230 nan 0.000 0.609 433 T N 0.207 114.977 114.554 0.360 0.000 2.993 433 T HA 0.257 4.552 4.350 -0.092 0.000 0.260 433 T C 0.293 175.157 174.700 0.274 0.000 0.939 433 T CA 0.590 62.904 62.100 0.357 0.000 0.886 433 T CB -0.118 68.878 68.868 0.213 0.000 1.209 433 T HN 0.860 nan 8.240 nan 0.000 0.518 434 T N -1.641 113.067 114.554 0.257 0.000 2.887 434 T HA 0.823 5.118 4.350 -0.092 0.000 0.292 434 T C 1.345 176.145 174.700 0.167 0.000 1.087 434 T CA -0.238 61.968 62.100 0.176 0.000 1.009 434 T CB 1.464 70.448 68.868 0.193 0.000 1.203 434 T HN 0.081 nan 8.240 nan 0.000 0.518 435 A N -0.244 122.657 122.820 0.135 0.000 1.968 435 A HA 0.039 4.303 4.320 -0.092 0.000 0.217 435 A C 1.975 179.554 177.584 -0.008 0.000 1.169 435 A CA 1.487 53.574 52.037 0.083 0.000 0.638 435 A CB -1.397 17.701 19.000 0.163 0.000 0.812 435 A HN 1.010 nan 8.150 nan 0.000 0.446 436 H N -0.588 118.563 119.070 0.134 0.000 2.321 436 H HA -0.053 5.117 4.556 1.023 0.000 0.300 436 H C 2.394 177.741 175.328 0.032 0.000 1.087 436 H CA 1.713 57.798 56.048 0.062 0.000 1.319 436 H CB -0.229 29.650 29.762 0.196 0.000 1.379 436 H HN 0.487 nan 8.280 nan 0.000 0.501 437 G N 0.123 109.058 108.800 0.225 0.000 2.469 437 G HA2 -0.312 3.592 3.960 -0.092 0.000 0.219 437 G HA3 -0.312 3.592 3.960 -0.092 0.000 0.219 437 G C 1.635 176.709 174.900 0.290 0.000 1.150 437 G CA 1.194 46.432 45.100 0.229 0.000 0.763 437 G HN 0.300 nan 8.290 nan 0.000 0.561 438 M N -0.605 119.104 119.600 0.183 0.000 2.080 438 M HA 0.014 4.438 4.480 -0.092 0.000 0.260 438 M C 2.317 178.642 176.300 0.042 0.000 1.068 438 M CA 1.421 56.757 55.300 0.061 0.000 1.109 438 M CB -0.404 32.023 32.600 -0.289 0.000 1.342 438 M HN 0.323 nan 8.290 nan 0.000 0.405 439 F N 1.134 120.856 119.950 -0.380 0.000 2.134 439 F HA -0.289 4.287 4.527 0.081 0.000 0.299 439 F C 2.114 177.802 175.800 -0.188 0.000 1.097 439 F CA 1.889 59.596 58.000 -0.489 0.000 1.264 439 F CB -0.250 38.037 39.000 -1.188 0.000 1.001 439 F HN 0.166 nan 8.300 nan 0.000 0.479 440 N N -0.251 118.287 118.700 -0.270 0.000 2.069 440 N HA -0.266 4.419 4.740 -0.092 0.000 0.191 440 N C 1.804 177.155 175.510 -0.264 0.000 1.031 440 N CA 2.095 54.948 53.050 -0.329 0.000 0.852 440 N CB -0.805 37.558 38.487 -0.206 0.000 1.018 440 N HN 0.489 nan 8.380 nan 0.000 0.423 441 Y N 0.150 120.400 120.300 -0.083 0.000 2.207 441 Y HA -0.092 4.398 4.550 -0.100 0.000 0.287 441 Y C 2.146 178.006 175.900 -0.067 0.000 1.156 441 Y CA 1.038 59.108 58.100 -0.050 0.000 1.182 441 Y CB -0.054 38.486 38.460 0.134 0.000 0.979 441 Y HN 0.129 nan 8.280 nan 0.000 0.521 442 I N -1.612 119.027 120.570 0.116 0.000 2.233 442 I HA -0.319 3.796 4.170 -0.092 0.000 0.243 442 I C 2.306 178.369 176.117 -0.090 0.000 1.093 442 I CA 0.776 62.094 61.300 0.029 0.000 1.380 442 I CB -0.457 37.554 38.000 0.018 0.000 1.067 442 I HN 0.259 nan 8.210 nan 0.000 0.413 443 C N 0.920 120.050 119.300 -0.282 0.000 2.401 443 C HA -0.180 4.225 4.460 -0.092 0.000 0.276 443 C C 2.597 177.493 174.990 -0.156 0.000 1.233 443 C CA 1.021 59.871 59.018 -0.280 0.000 1.753 443 C CB -1.508 25.941 27.740 -0.484 0.000 2.029 443 C HN 0.556 nan 8.230 nan 0.000 0.478 444 N N -0.314 118.276 118.700 -0.183 0.000 2.188 444 N HA -0.117 4.567 4.740 -0.092 0.000 0.184 444 N C 1.420 176.845 175.510 -0.142 0.000 1.018 444 N CA 1.384 54.322 53.050 -0.188 0.000 0.858 444 N CB -0.804 37.498 38.487 -0.308 0.000 0.989 444 N HN 0.773 nan 8.380 nan 0.000 0.426 445 H N 0.408 119.343 119.070 -0.225 0.000 2.270 445 H HA -0.032 4.469 4.556 -0.092 0.000 0.299 445 H C 1.869 177.235 175.328 0.063 0.000 1.077 445 H CA 1.811 57.810 56.048 -0.082 0.000 1.294 445 H CB -0.041 29.716 29.762 -0.008 0.000 1.371 445 H HN -0.115 nan 8.280 nan 0.000 0.491 446 V N 1.089 121.164 119.914 0.268 0.000 2.278 446 V HA -0.325 3.740 4.120 -0.092 0.000 0.251 446 V C 2.524 178.702 176.094 0.139 0.000 1.062 446 V CA 2.434 64.841 62.300 0.178 0.000 1.038 446 V CB -0.596 31.254 31.823 0.044 0.000 0.646 446 V HN 0.477 nan 8.190 nan 0.000 0.447 447 K N -1.121 119.332 120.400 0.088 0.000 2.062 447 K HA -0.212 4.053 4.320 -0.092 0.000 0.205 447 K C 2.283 178.937 176.600 0.090 0.000 1.051 447 K CA 1.636 57.961 56.287 0.062 0.000 0.941 447 K CB -0.342 32.171 32.500 0.022 0.000 0.719 447 K HN 0.514 nan 8.250 nan 0.000 0.440 448 Y N 0.911 121.223 120.300 0.020 0.000 2.181 448 Y HA -0.205 4.289 4.550 -0.094 0.000 0.288 448 Y C 1.978 177.931 175.900 0.089 0.000 1.146 448 Y CA 1.836 59.973 58.100 0.062 0.000 1.164 448 Y CB -0.358 38.169 38.460 0.112 0.000 0.982 448 Y HN 0.173 nan 8.280 nan 0.000 0.515 449 A N -0.720 122.207 122.820 0.178 0.000 1.872 449 A HA -0.120 4.145 4.320 -0.092 0.000 0.214 449 A C 2.209 179.825 177.584 0.055 0.000 1.187 449 A CA 2.031 54.138 52.037 0.118 0.000 0.614 449 A CB -1.314 17.837 19.000 0.250 0.000 0.826 449 A HN 0.494 nan 8.150 nan 0.000 0.442 450 T N 0.038 114.638 114.554 0.077 0.000 2.652 450 T HA -0.183 4.111 4.350 -0.092 0.000 0.267 450 T C 1.151 175.854 174.700 0.004 0.000 1.039 450 T CA 1.640 63.776 62.100 0.060 0.000 1.153 450 T CB -0.471 68.434 68.868 0.063 0.000 0.863 450 T HN 0.663 nan 8.240 nan 0.000 0.428 451 N N 0.906 119.581 118.700 -0.041 0.000 2.727 451 N HA -0.232 4.453 4.740 -0.092 0.000 0.249 451 N C -0.183 175.298 175.510 -0.047 0.000 1.048 451 N CA 0.969 53.970 53.050 -0.082 0.000 0.714 451 N CB -1.555 36.838 38.487 -0.156 0.000 0.959 451 N HN 0.649 nan 8.380 nan 0.000 0.544 452 K N -2.990 117.396 120.400 -0.024 0.000 3.209 452 K HA -0.219 4.046 4.320 -0.092 0.000 0.289 452 K C 1.018 177.605 176.600 -0.021 0.000 1.191 452 K CA 1.089 57.364 56.287 -0.020 0.000 0.851 452 K CB -1.742 30.743 32.500 -0.025 0.000 1.242 452 K HN 0.976 nan 8.250 nan 0.000 0.480 453 G N 0.643 109.437 108.800 -0.010 0.000 2.278 453 G HA2 -0.306 3.598 3.960 -0.092 0.000 0.210 453 G HA3 -0.306 3.598 3.960 -0.092 0.000 0.210 453 G C -0.141 174.751 174.900 -0.013 0.000 1.000 453 G CA 0.089 45.186 45.100 -0.005 0.000 0.635 453 G HN 0.430 nan 8.290 nan 0.000 0.495 454 N N 1.601 120.279 118.700 -0.037 0.000 2.968 454 N HA 0.408 5.092 4.740 -0.092 0.000 0.271 454 N C 0.629 176.110 175.510 -0.047 0.000 1.174 454 N CA -0.445 52.567 53.050 -0.063 0.000 1.096 454 N CB -0.175 38.269 38.487 -0.072 0.000 1.403 454 N HN 0.313 nan 8.380 nan 0.000 0.522 455 L N 2.264 123.484 121.223 -0.005 0.000 2.485 455 L HA 0.160 4.445 4.340 -0.092 0.000 0.275 455 L C 0.586 177.562 176.870 0.177 0.000 1.207 455 L CA 0.454 55.364 54.840 0.116 0.000 0.855 455 L CB 0.433 42.653 42.059 0.269 0.000 1.114 455 L HN 0.400 nan 8.230 nan 0.000 0.485 456 R N 1.476 122.077 120.500 0.169 0.000 2.561 456 R HA 0.321 4.605 4.340 -0.092 0.000 0.297 456 R C -0.672 175.769 176.300 0.235 0.000 0.969 456 R CA -0.602 55.613 56.100 0.192 0.000 0.879 456 R CB 2.130 32.413 30.300 -0.029 0.000 1.178 456 R HN 0.569 nan 8.270 nan 0.000 0.445 457 S N 1.455 117.308 115.700 0.255 0.000 2.560 457 S HA 0.435 4.849 4.470 -0.092 0.000 0.284 457 S C -0.255 174.402 174.600 0.096 0.000 1.327 457 S CA -0.087 58.176 58.200 0.106 0.000 1.055 457 S CB 1.109 64.362 63.200 0.088 0.000 0.868 457 S HN 0.695 nan 8.310 nan 0.000 0.506 458 A N 2.454 125.283 122.820 0.015 0.000 2.612 458 A HA 0.791 5.056 4.320 -0.092 0.000 0.293 458 A C -1.305 176.297 177.584 0.029 0.000 1.075 458 A CA -0.654 51.340 52.037 -0.072 0.000 0.680 458 A CB 1.107 20.003 19.000 -0.172 0.000 1.279 458 A HN 0.789 nan 8.150 nan 0.000 0.411 459 I N 0.359 120.946 120.570 0.029 0.000 2.686 459 I HA 0.703 4.817 4.170 -0.092 0.000 0.295 459 I C -1.018 175.221 176.117 0.202 0.000 1.114 459 I CA -0.145 61.294 61.300 0.231 0.000 1.038 459 I CB 2.455 40.535 38.000 0.133 0.000 1.238 459 I HN 0.619 nan 8.210 nan 0.000 0.420 460 T N 7.595 122.305 114.554 0.260 0.000 2.807 460 T HA 0.580 4.875 4.350 -0.092 0.000 0.279 460 T C -0.445 174.078 174.700 -0.296 0.000 0.993 460 T CA -0.263 61.838 62.100 0.003 0.000 0.970 460 T CB 1.126 70.003 68.868 0.015 0.000 0.950 460 T HN 0.307 nan 8.240 nan 0.000 0.441 461 I N 4.097 124.376 120.570 -0.485 0.000 2.405 461 I HA 0.370 4.485 4.170 -0.092 0.000 0.280 461 I C -0.431 175.321 176.117 -0.609 0.000 1.027 461 I CA -0.680 60.345 61.300 -0.459 0.000 1.161 461 I CB 0.547 38.261 38.000 -0.476 0.000 1.300 461 I HN 0.476 nan 8.210 nan 0.000 0.463 462 F N 6.554 126.399 119.950 -0.176 0.000 2.426 462 F HA 0.324 4.801 4.527 -0.083 0.000 0.309 462 F C -1.803 173.828 175.800 -0.280 0.000 1.246 462 F CA -1.948 55.862 58.000 -0.316 0.000 1.229 462 F CB -0.406 38.441 39.000 -0.255 0.000 1.255 462 F HN 0.217 nan 8.300 nan 0.000 0.558 463 P HA 0.042 nan 4.420 nan 0.000 0.269 463 P C -1.043 176.212 177.300 -0.075 0.000 1.209 463 P CA -0.397 62.530 63.100 -0.288 0.000 0.776 463 P CB 0.323 31.705 31.700 -0.531 0.000 0.876 464 Q N 2.478 122.208 119.800 -0.117 0.000 2.417 464 Q HA 0.151 4.435 4.340 -0.092 0.000 0.241 464 Q C 0.148 176.039 176.000 -0.181 0.000 1.008 464 Q CA -0.565 54.959 55.803 -0.465 0.000 0.901 464 Q CB 0.725 28.866 28.738 -0.997 0.000 1.259 464 Q HN 0.321 nan 8.270 nan 0.000 0.489 465 R N 0.396 120.789 120.500 -0.179 0.000 2.698 465 R HA -0.012 4.272 4.340 -0.092 0.000 0.266 465 R C 0.155 176.429 176.300 -0.044 0.000 1.026 465 R CA 1.172 57.245 56.100 -0.045 0.000 1.102 465 R CB 0.497 30.760 30.300 -0.061 0.000 0.978 465 R HN 0.981 nan 8.270 nan 0.000 0.436 466 T N -0.782 113.794 114.554 0.037 0.000 3.479 466 T HA 0.041 4.335 4.350 -0.092 0.000 0.197 466 T C 0.662 175.393 174.700 0.052 0.000 0.912 466 T CA 0.209 62.340 62.100 0.051 0.000 1.281 466 T CB -0.244 68.692 68.868 0.113 0.000 1.588 466 T HN 0.721 nan 8.240 nan 0.000 0.389 467 D N 0.694 121.147 120.400 0.088 0.000 2.402 467 D HA 0.363 4.948 4.640 -0.092 0.000 0.216 467 D C 1.529 177.824 176.300 -0.008 0.000 1.128 467 D CA 0.322 54.347 54.000 0.041 0.000 0.833 467 D CB -0.375 40.460 40.800 0.058 0.000 0.971 467 D HN 0.899 nan 8.370 nan 0.000 0.503 468 G N 0.862 109.662 108.800 0.000 0.000 2.175 468 G HA2 -0.407 3.498 3.960 -0.092 0.000 0.265 468 G HA3 -0.407 3.498 3.960 -0.092 0.000 0.265 468 G C 1.006 175.860 174.900 -0.077 0.000 0.979 468 G CA 0.610 45.696 45.100 -0.024 0.000 0.663 468 G HN 0.457 nan 8.290 nan 0.000 0.533 469 K N -0.654 119.638 120.400 -0.180 0.000 2.358 469 K HA 0.199 4.463 4.320 -0.092 0.000 0.197 469 K C 0.567 176.883 176.600 -0.474 0.000 1.025 469 K CA 0.277 56.352 56.287 -0.353 0.000 1.104 469 K CB 0.284 32.494 32.500 -0.483 0.000 0.855 469 K HN 0.650 nan 8.250 nan 0.000 0.531 470 H N 0.080 119.159 119.070 0.016 0.000 2.651 470 H HA 0.156 4.655 4.556 -0.095 0.000 0.241 470 H C -1.109 174.231 175.328 0.019 0.000 1.225 470 H CA -0.751 55.298 56.048 0.002 0.000 0.942 470 H CB 0.485 30.265 29.762 0.030 0.000 1.996 470 H HN -0.030 nan 8.280 nan 0.000 0.600 471 D N 0.573 121.026 120.400 0.088 0.000 2.382 471 D HA 0.039 4.624 4.640 -0.092 0.000 0.245 471 D C -0.042 176.308 176.300 0.083 0.000 1.120 471 D CA 0.238 54.318 54.000 0.134 0.000 0.890 471 D CB 0.698 41.547 40.800 0.082 0.000 1.201 471 D HN 0.123 nan 8.370 nan 0.000 0.433 472 F N 1.971 121.959 119.950 0.063 0.000 2.404 472 F HA 0.377 4.845 4.527 -0.098 0.000 0.345 472 F C 0.987 176.812 175.800 0.042 0.000 1.110 472 F CA -0.258 57.763 58.000 0.036 0.000 1.130 472 F CB 0.744 39.773 39.000 0.049 0.000 1.129 472 F HN -0.167 nan 8.300 nan 0.000 0.500 473 R N 1.927 122.520 120.500 0.156 0.000 2.651 473 R HA 0.540 4.824 4.340 -0.092 0.000 0.278 473 R C -1.670 174.739 176.300 0.182 0.000 1.010 473 R CA -0.962 55.238 56.100 0.167 0.000 0.896 473 R CB 2.060 32.462 30.300 0.170 0.000 1.211 473 R HN 0.361 nan 8.270 nan 0.000 0.456 474 V N 3.107 123.113 119.914 0.153 0.000 2.350 474 V HA 0.158 4.222 4.120 -0.092 0.000 0.276 474 V C 0.472 176.713 176.094 0.245 0.000 1.028 474 V CA -0.523 61.870 62.300 0.155 0.000 0.860 474 V CB 1.183 33.039 31.823 0.055 0.000 0.990 474 V HN 0.738 nan 8.190 nan 0.000 0.453 475 W N 2.298 123.619 121.300 0.035 0.000 2.402 475 W HA -0.015 4.605 4.660 -0.066 0.000 0.286 475 W C 1.102 177.548 176.519 -0.122 0.000 1.221 475 W CA -0.144 57.280 57.345 0.131 0.000 1.257 475 W CB -0.688 29.013 29.460 0.401 0.000 1.120 475 W HN 0.539 nan 8.180 nan 0.000 0.551 476 N N 0.011 118.639 118.700 -0.121 0.000 2.416 476 N HA -0.010 4.675 4.740 -0.092 0.000 0.246 476 N C 1.340 176.646 175.510 -0.340 0.000 1.260 476 N CA 0.986 53.673 53.050 -0.606 0.000 0.897 476 N CB 0.562 38.855 38.487 -0.324 0.000 1.110 476 N HN -0.071 nan 8.380 nan 0.000 0.439 477 S N 0.428 115.912 115.700 -0.359 0.000 2.439 477 S HA 0.033 4.448 4.470 -0.092 0.000 0.224 477 S C 0.339 174.832 174.600 -0.177 0.000 1.029 477 S CA 0.376 58.464 58.200 -0.187 0.000 0.946 477 S CB 0.139 63.277 63.200 -0.103 0.000 0.797 477 S HN 0.623 nan 8.310 nan 0.000 0.504 478 Q N -0.304 119.379 119.800 -0.196 0.000 2.413 478 Q HA 0.525 4.809 4.340 -0.092 0.000 0.276 478 Q C 0.331 176.188 176.000 -0.237 0.000 1.099 478 Q CA -0.521 55.160 55.803 -0.203 0.000 0.814 478 Q CB 2.096 30.759 28.738 -0.125 0.000 1.379 478 Q HN 0.158 nan 8.270 nan 0.000 0.436 479 L N 0.730 121.807 121.223 -0.243 0.000 2.046 479 L HA -0.036 4.248 4.340 -0.092 0.000 0.208 479 L C 0.574 177.292 176.870 -0.254 0.000 1.077 479 L CA 1.308 56.020 54.840 -0.212 0.000 0.747 479 L CB -0.010 41.922 42.059 -0.210 0.000 0.896 479 L HN 0.512 nan 8.230 nan 0.000 0.432 480 I N 0.001 120.333 120.570 -0.398 0.000 2.382 480 I HA 0.314 4.428 4.170 -0.092 0.000 0.285 480 I C -0.127 175.415 176.117 -0.958 0.000 1.007 480 I CA -0.145 60.760 61.300 -0.657 0.000 1.142 480 I CB 1.233 38.759 38.000 -0.789 0.000 1.289 480 I HN 0.072 nan 8.210 nan 0.000 0.453 481 R N 4.192 124.307 120.500 -0.642 0.000 2.739 481 R HA 0.522 4.807 4.340 -0.092 0.000 0.271 481 R C -1.554 174.571 176.300 -0.292 0.000 1.010 481 R CA -0.960 54.846 56.100 -0.490 0.000 0.897 481 R CB 2.593 32.801 30.300 -0.154 0.000 1.236 481 R HN 0.378 nan 8.270 nan 0.000 0.466 482 Y N 0.411 120.757 120.300 0.077 0.000 2.310 482 Y HA 0.416 4.910 4.550 -0.092 0.000 0.326 482 Y C 0.856 176.831 175.900 0.125 0.000 1.151 482 Y CA -0.785 57.410 58.100 0.159 0.000 1.195 482 Y CB 1.481 40.119 38.460 0.296 0.000 1.210 482 Y HN 0.597 nan 8.280 nan 0.000 0.483 483 A N 1.853 124.844 122.820 0.285 0.000 2.346 483 A HA 0.618 4.882 4.320 -0.092 0.000 0.252 483 A C 0.375 177.878 177.584 -0.135 0.000 1.089 483 A CA 0.251 52.298 52.037 0.016 0.000 0.797 483 A CB -0.090 18.923 19.000 0.022 0.000 1.047 483 A HN 0.888 nan 8.150 nan 0.000 0.494 484 G N -0.343 108.234 108.800 -0.371 0.000 2.707 484 G HA2 0.577 4.481 3.960 -0.092 0.000 0.299 484 G HA3 0.577 4.481 3.960 -0.092 0.000 0.299 484 G C -1.451 173.194 174.900 -0.424 0.000 1.442 484 G CA -0.297 44.626 45.100 -0.294 0.000 1.009 484 G HN 0.529 nan 8.290 nan 0.000 0.515 485 Y N 0.716 121.038 120.300 0.037 0.000 2.376 485 Y HA 0.544 5.037 4.550 -0.095 0.000 0.340 485 Y C 0.436 176.339 175.900 0.004 0.000 0.965 485 Y CA -1.104 57.011 58.100 0.025 0.000 1.078 485 Y CB 2.510 40.984 38.460 0.023 0.000 1.193 485 Y HN 0.378 nan 8.280 nan 0.000 0.452 486 K N 2.984 123.466 120.400 0.135 0.000 2.276 486 K HA 0.260 4.525 4.320 -0.092 0.000 0.285 486 K C -0.599 176.043 176.600 0.070 0.000 1.062 486 K CA -0.312 56.020 56.287 0.075 0.000 0.918 486 K CB 0.572 33.098 32.500 0.044 0.000 1.055 486 K HN 0.663 nan 8.250 nan 0.000 0.477 487 Q N 4.152 123.981 119.800 0.049 0.000 2.235 487 Q HA 0.187 4.472 4.340 -0.092 0.000 0.256 487 Q C -1.618 174.390 176.000 0.013 0.000 0.951 487 Q CA -2.113 53.707 55.803 0.028 0.000 0.890 487 Q CB 1.367 30.118 28.738 0.022 0.000 1.279 487 Q HN 0.453 nan 8.270 nan 0.000 0.444 488 P HA -0.253 nan 4.420 nan 0.000 0.216 488 P C 0.756 178.055 177.300 -0.001 0.000 1.153 488 P CA 1.407 64.506 63.100 -0.002 0.000 0.858 488 P CB 0.258 31.952 31.700 -0.009 0.000 0.789 489 D N -0.696 119.703 120.400 -0.003 0.000 2.268 489 D HA -0.212 4.373 4.640 -0.092 0.000 0.189 489 D C 1.675 177.976 176.300 0.001 0.000 1.010 489 D CA 3.069 57.068 54.000 -0.002 0.000 0.862 489 D CB -0.793 40.006 40.800 -0.002 0.000 0.943 489 D HN 0.330 nan 8.370 nan 0.000 0.451 490 G N -2.129 106.675 108.800 0.006 0.000 2.705 490 G HA2 -0.168 3.736 3.960 -0.092 0.000 0.193 490 G HA3 -0.168 3.736 3.960 -0.092 0.000 0.193 490 G C 0.502 175.408 174.900 0.010 0.000 1.015 490 G CA 0.624 45.729 45.100 0.007 0.000 0.743 490 G HN 0.744 nan 8.290 nan 0.000 0.476 491 S N 0.081 115.786 115.700 0.009 0.000 2.625 491 S HA 0.683 5.097 4.470 -0.092 0.000 0.262 491 S C 0.013 174.622 174.600 0.015 0.000 1.223 491 S CA 0.678 58.884 58.200 0.010 0.000 0.993 491 S CB 1.296 64.501 63.200 0.008 0.000 1.051 491 S HN 0.655 nan 8.310 nan 0.000 0.562 492 T N 1.198 115.757 114.554 0.009 0.000 2.841 492 T HA 0.529 4.824 4.350 -0.092 0.000 0.285 492 T C -0.950 173.755 174.700 0.009 0.000 0.991 492 T CA -0.504 61.602 62.100 0.010 0.000 0.966 492 T CB 1.161 70.019 68.868 -0.017 0.000 0.962 492 T HN 0.557 nan 8.240 nan 0.000 0.438 493 L N 3.594 124.855 121.223 0.063 0.000 2.289 493 L HA 0.733 5.017 4.340 -0.092 0.000 0.285 493 L C 0.801 177.727 176.870 0.094 0.000 1.049 493 L CA 1.174 56.066 54.840 0.086 0.000 0.804 493 L CB 0.080 42.215 42.059 0.126 0.000 1.195 493 L HN 0.981 nan 8.230 nan 0.000 0.428 494 G N 3.881 112.686 108.800 0.008 0.000 2.509 494 G HA2 -0.261 3.644 3.960 -0.092 0.000 0.259 494 G HA3 -0.261 3.644 3.960 -0.092 0.000 0.259 494 G C -0.575 174.033 174.900 -0.487 0.000 1.169 494 G CA 0.135 45.204 45.100 -0.052 0.000 0.953 494 G HN 0.832 nan 8.290 nan 0.000 0.563 495 D N 1.866 122.092 120.400 -0.290 0.000 2.396 495 D HA 0.542 5.127 4.640 -0.092 0.000 0.225 495 D C -1.086 175.121 176.300 -0.156 0.000 1.121 495 D CA -1.858 51.925 54.000 -0.362 0.000 0.853 495 D CB 1.433 42.354 40.800 0.201 0.000 1.043 495 D HN -0.009 nan 8.370 nan 0.000 0.500 496 P HA -0.059 nan 4.420 nan 0.000 0.222 496 P C 0.950 178.249 177.300 -0.001 0.000 1.147 496 P CA 0.653 63.710 63.100 -0.071 0.000 0.790 496 P CB 0.227 31.887 31.700 -0.067 0.000 0.780 497 A N -0.418 122.424 122.820 0.036 0.000 2.125 497 A HA -0.141 4.124 4.320 -0.092 0.000 0.219 497 A C 1.599 179.242 177.584 0.099 0.000 1.156 497 A CA 1.434 53.523 52.037 0.088 0.000 0.671 497 A CB -0.804 18.280 19.000 0.140 0.000 0.794 497 A HN 0.170 nan 8.150 nan 0.000 0.459 498 N N -1.118 117.630 118.700 0.080 0.000 2.241 498 N HA 0.139 4.823 4.740 -0.092 0.000 0.238 498 N C 1.012 176.548 175.510 0.043 0.000 1.244 498 N CA 0.165 53.277 53.050 0.103 0.000 0.880 498 N CB 0.780 39.347 38.487 0.133 0.000 1.179 498 N HN 0.152 nan 8.380 nan 0.000 0.513 499 V N 1.228 121.144 119.914 0.004 0.000 2.255 499 V HA -0.274 3.791 4.120 -0.092 0.000 0.247 499 V C 2.595 178.663 176.094 -0.044 0.000 1.051 499 V CA 1.935 64.214 62.300 -0.035 0.000 1.018 499 V CB -0.309 31.505 31.823 -0.015 0.000 0.641 499 V HN 0.375 nan 8.190 nan 0.000 0.445 500 Q N -1.259 118.526 119.800 -0.026 0.000 2.050 500 Q HA -0.235 4.050 4.340 -0.092 0.000 0.202 500 Q C 2.176 178.038 176.000 -0.230 0.000 0.980 500 Q CA 2.190 57.926 55.803 -0.112 0.000 0.840 500 Q CB -0.186 28.508 28.738 -0.073 0.000 0.898 500 Q HN 0.639 nan 8.270 nan 0.000 0.424 501 F N 0.840 120.606 119.950 -0.306 0.000 2.113 501 F HA -0.177 4.290 4.527 -0.100 0.000 0.297 501 F C 2.160 177.848 175.800 -0.188 0.000 1.103 501 F CA 1.903 59.715 58.000 -0.314 0.000 1.248 501 F CB -0.611 38.306 39.000 -0.139 0.000 0.999 501 F HN -0.003 nan 8.300 nan 0.000 0.475 502 T N 0.165 114.592 114.554 -0.211 0.000 2.699 502 T HA -0.248 4.047 4.350 -0.092 0.000 0.268 502 T C 1.773 176.365 174.700 -0.180 0.000 1.036 502 T CA 1.957 63.908 62.100 -0.248 0.000 1.147 502 T CB -0.419 68.330 68.868 -0.198 0.000 0.862 502 T HN 0.401 nan 8.240 nan 0.000 0.446 503 E N 0.308 120.419 120.200 -0.149 0.000 2.077 503 E HA -0.066 4.228 4.350 -0.092 0.000 0.193 503 E C 2.198 178.711 176.600 -0.145 0.000 0.989 503 E CA 0.854 57.195 56.400 -0.098 0.000 0.800 503 E CB -0.280 29.369 29.700 -0.085 0.000 0.746 503 E HN 0.480 nan 8.360 nan 0.000 0.452 504 I N 0.628 121.049 120.570 -0.249 0.000 2.163 504 I HA -0.355 3.760 4.170 -0.092 0.000 0.243 504 I C 2.451 178.433 176.117 -0.225 0.000 1.085 504 I CA 0.769 61.938 61.300 -0.217 0.000 1.347 504 I CB -0.260 37.598 38.000 -0.237 0.000 1.044 504 I HN 0.272 nan 8.210 nan 0.000 0.408 505 C N 0.789 119.850 119.300 -0.398 0.000 2.413 505 C HA -0.190 4.215 4.460 -0.092 0.000 0.277 505 C C 2.700 177.679 174.990 -0.020 0.000 1.228 505 C CA 0.765 59.600 59.018 -0.304 0.000 1.731 505 C CB -0.939 26.499 27.740 -0.503 0.000 2.042 505 C HN 0.439 nan 8.230 nan 0.000 0.468 506 I N 0.585 121.192 120.570 0.062 0.000 2.208 506 I HA -0.294 3.821 4.170 -0.092 0.000 0.245 506 I C 2.736 178.856 176.117 0.006 0.000 1.097 506 I CA 1.923 63.281 61.300 0.096 0.000 1.363 506 I CB -0.728 37.326 38.000 0.091 0.000 1.051 506 I HN 0.491 nan 8.210 nan 0.000 0.413 507 Q N 0.542 120.318 119.800 -0.041 0.000 2.170 507 Q HA -0.230 4.055 4.340 -0.092 0.000 0.203 507 Q C 2.135 178.081 176.000 -0.090 0.000 0.976 507 Q CA 1.279 57.037 55.803 -0.075 0.000 0.858 507 Q CB 0.112 28.792 28.738 -0.097 0.000 0.907 507 Q HN 0.422 nan 8.270 nan 0.000 0.433 508 Q N -1.301 118.452 119.800 -0.078 0.000 2.432 508 Q HA 0.082 4.367 4.340 -0.092 0.000 0.205 508 Q C 0.973 176.937 176.000 -0.060 0.000 0.945 508 Q CA 1.123 56.879 55.803 -0.078 0.000 0.924 508 Q CB 1.201 29.887 28.738 -0.086 0.000 1.016 508 Q HN 0.613 nan 8.270 nan 0.000 0.503 509 G N -0.886 107.901 108.800 -0.022 0.000 2.370 509 G HA2 -0.180 3.724 3.960 -0.092 0.000 0.174 509 G HA3 -0.180 3.724 3.960 -0.092 0.000 0.174 509 G C -0.502 174.435 174.900 0.062 0.000 1.002 509 G CA -0.396 44.700 45.100 -0.005 0.000 0.730 509 G HN 0.219 nan 8.290 nan 0.000 0.497 510 W N 3.173 124.405 121.300 -0.113 0.000 2.314 510 W HA 0.493 5.092 4.660 -0.101 0.000 0.339 510 W C 0.467 176.954 176.519 -0.053 0.000 1.293 510 W CA 0.048 57.339 57.345 -0.089 0.000 1.288 510 W CB 0.500 29.903 29.460 -0.094 0.000 1.186 510 W HN 0.051 nan 8.180 nan 0.000 0.566 511 K N 5.913 126.057 120.400 -0.426 0.000 2.219 511 K HA 0.447 4.712 4.320 -0.092 0.000 0.280 511 K C 0.137 176.053 176.600 -1.140 0.000 1.104 511 K CA -0.392 55.566 56.287 -0.548 0.000 0.925 511 K CB 0.183 32.480 32.500 -0.340 0.000 1.261 511 K HN 0.459 nan 8.250 nan 0.000 0.445 512 A N 4.180 126.379 122.820 -1.034 0.000 2.450 512 A HA 0.213 4.477 4.320 -0.092 0.000 0.255 512 A C -1.545 175.666 177.584 -0.622 0.000 1.096 512 A CA -1.094 50.237 52.037 -1.175 0.000 0.778 512 A CB 0.104 18.912 19.000 -0.321 0.000 1.031 512 A HN 0.514 nan 8.150 nan 0.000 0.494 513 P HA 0.049 nan 4.420 nan 0.000 0.231 513 P C 0.129 177.275 177.300 -0.257 0.000 1.168 513 P CA -0.020 62.931 63.100 -0.249 0.000 0.779 513 P CB 0.160 31.802 31.700 -0.096 0.000 0.844 514 R N -1.144 119.116 120.500 -0.401 0.000 3.418 514 R HA -0.091 4.194 4.340 -0.092 0.000 0.274 514 R C 0.618 176.732 176.300 -0.309 0.000 1.108 514 R CA 0.332 55.982 56.100 -0.750 0.000 0.741 514 R CB -2.109 27.803 30.300 -0.648 0.000 1.223 514 R HN 0.370 nan 8.270 nan 0.000 0.434 515 G N -0.803 107.977 108.800 -0.034 0.000 2.642 515 G HA2 0.377 4.282 3.960 -0.092 0.000 0.291 515 G HA3 0.377 4.282 3.960 -0.092 0.000 0.291 515 G C 0.309 175.306 174.900 0.162 0.000 1.345 515 G CA -0.454 44.689 45.100 0.071 0.000 1.043 515 G HN 0.202 nan 8.290 nan 0.000 0.528 516 R N -1.623 118.921 120.500 0.073 0.000 2.223 516 R HA 0.232 4.517 4.340 -0.092 0.000 0.198 516 R C -0.029 176.014 176.300 -0.429 0.000 0.984 516 R CA 0.389 56.418 56.100 -0.119 0.000 1.018 516 R CB 0.046 30.235 30.300 -0.185 0.000 0.945 516 R HN 0.391 nan 8.270 nan 0.000 0.479 517 F N 1.005 120.960 119.950 0.009 0.000 2.619 517 F HA 0.256 4.727 4.527 -0.095 0.000 0.382 517 F C -1.065 174.759 175.800 0.040 0.000 1.466 517 F CA -1.058 56.719 58.000 -0.372 0.000 1.137 517 F CB 0.921 39.589 39.000 -0.554 0.000 1.205 517 F HN -0.220 nan 8.300 nan 0.000 0.525 518 D N 1.634 122.277 120.400 0.405 0.000 2.325 518 D HA 0.173 4.757 4.640 -0.092 0.000 0.251 518 D C 0.173 176.809 176.300 0.559 0.000 1.196 518 D CA 0.146 54.447 54.000 0.501 0.000 0.866 518 D CB 1.965 43.117 40.800 0.587 0.000 1.101 518 D HN -0.084 nan 8.370 nan 0.000 0.476 519 V N 3.986 124.174 119.914 0.456 0.000 2.485 519 V HA -0.008 4.057 4.120 -0.092 0.000 0.287 519 V C 1.013 177.177 176.094 0.117 0.000 1.022 519 V CA -0.327 62.115 62.300 0.237 0.000 1.067 519 V CB 0.001 31.912 31.823 0.146 0.000 0.967 519 V HN 0.363 nan 8.190 nan 0.000 0.479 520 L N 8.676 129.872 121.223 -0.045 0.000 2.467 520 L HA 0.249 4.534 4.340 -0.092 0.000 0.270 520 L C -1.644 175.044 176.870 -0.304 0.000 1.205 520 L CA -1.152 53.509 54.840 -0.298 0.000 0.828 520 L CB 0.488 42.489 42.059 -0.097 0.000 1.101 520 L HN 0.473 nan 8.230 nan 0.000 0.479 521 P HA 0.189 nan 4.420 nan 0.000 0.276 521 P C -0.868 176.359 177.300 -0.123 0.000 1.244 521 P CA -0.477 62.407 63.100 -0.360 0.000 0.801 521 P CB 0.879 32.180 31.700 -0.665 0.000 1.006 522 L N 1.489 122.724 121.223 0.020 0.000 2.418 522 L HA 0.360 4.644 4.340 -0.092 0.000 0.265 522 L C 0.716 177.656 176.870 0.116 0.000 1.143 522 L CA -0.465 54.453 54.840 0.129 0.000 0.809 522 L CB 0.239 42.416 42.059 0.196 0.000 1.124 522 L HN 0.264 nan 8.230 nan 0.000 0.456 523 L N 4.270 125.591 121.223 0.163 0.000 2.427 523 L HA 0.471 4.756 4.340 -0.092 0.000 0.264 523 L C -1.205 175.640 176.870 -0.042 0.000 0.989 523 L CA -0.329 54.516 54.840 0.008 0.000 0.865 523 L CB 1.123 43.230 42.059 0.081 0.000 1.209 523 L HN 0.508 nan 8.230 nan 0.000 0.430 524 L N 4.240 125.438 121.223 -0.041 0.000 2.313 524 L HA 0.499 4.784 4.340 -0.092 0.000 0.283 524 L C -0.280 176.501 176.870 -0.147 0.000 1.013 524 L CA -0.341 54.479 54.840 -0.034 0.000 0.816 524 L CB 1.889 43.970 42.059 0.036 0.000 1.236 524 L HN 0.543 nan 8.230 nan 0.000 0.419 525 Q N 3.200 122.910 119.800 -0.149 0.000 2.322 525 Q HA 0.762 5.047 4.340 -0.092 0.000 0.265 525 Q C -1.434 174.413 176.000 -0.255 0.000 0.985 525 Q CA -0.633 55.049 55.803 -0.202 0.000 0.849 525 Q CB 2.156 30.819 28.738 -0.125 0.000 1.274 525 Q HN 0.760 nan 8.270 nan 0.000 0.449 526 A N 4.147 126.746 122.820 -0.367 0.000 2.355 526 A HA 0.391 4.655 4.320 -0.092 0.000 0.317 526 A C 0.002 177.124 177.584 -0.770 0.000 1.094 526 A CA -0.482 51.085 52.037 -0.782 0.000 0.764 526 A CB 0.845 19.610 19.000 -0.392 0.000 1.230 526 A HN 1.127 nan 8.150 nan 0.000 0.448 527 N N 0.876 118.794 118.700 -1.303 0.000 2.727 527 N HA -0.246 4.438 4.740 -0.092 0.000 0.249 527 N C 1.004 176.449 175.510 -0.108 0.000 1.048 527 N CA 1.308 54.062 53.050 -0.494 0.000 0.714 527 N CB -0.612 37.734 38.487 -0.235 0.000 0.959 527 N HN 2.212 nan 8.380 nan 0.000 0.544 528 G N -1.238 107.482 108.800 -0.135 0.000 2.189 528 G HA2 -0.335 3.570 3.960 -0.092 0.000 0.267 528 G HA3 -0.335 3.570 3.960 -0.092 0.000 0.267 528 G C 0.286 175.211 174.900 0.042 0.000 0.975 528 G CA 0.625 45.723 45.100 -0.003 0.000 0.644 528 G HN 0.593 nan 8.290 nan 0.000 0.537 529 N N 0.795 119.470 118.700 -0.042 0.000 2.327 529 N HA 0.311 4.996 4.740 -0.092 0.000 0.257 529 N C -0.112 175.361 175.510 -0.062 0.000 1.281 529 N CA -0.232 52.815 53.050 -0.006 0.000 0.942 529 N CB 0.238 38.702 38.487 -0.040 0.000 1.199 529 N HN 0.147 nan 8.380 nan 0.000 0.532 530 D N 0.965 121.345 120.400 -0.033 0.000 2.382 530 D HA 0.209 4.794 4.640 -0.092 0.000 0.245 530 D C -1.854 174.262 176.300 -0.307 0.000 1.120 530 D CA -0.632 53.271 54.000 -0.161 0.000 0.890 530 D CB 0.278 41.128 40.800 0.084 0.000 1.201 530 D HN 0.261 nan 8.370 nan 0.000 0.433 531 P HA 0.241 nan 4.420 nan 0.000 0.279 531 P C -0.711 176.363 177.300 -0.376 0.000 1.252 531 P CA -0.440 62.315 63.100 -0.574 0.000 0.811 531 P CB 1.401 32.391 31.700 -1.184 0.000 1.035 532 E N 0.254 120.275 120.200 -0.298 0.000 2.299 532 E HA 0.505 4.800 4.350 -0.092 0.000 0.265 532 E C -0.618 175.695 176.600 -0.479 0.000 0.911 532 E CA -1.011 55.173 56.400 -0.360 0.000 0.789 532 E CB 1.697 31.160 29.700 -0.395 0.000 1.246 532 E HN 0.332 nan 8.360 nan 0.000 0.427 533 L N 2.036 122.877 121.223 -0.637 0.000 2.325 533 L HA 0.522 4.806 4.340 -0.092 0.000 0.279 533 L C -0.972 175.273 176.870 -1.042 0.000 1.054 533 L CA -0.403 54.090 54.840 -0.579 0.000 0.804 533 L CB 0.364 42.216 42.059 -0.345 0.000 1.200 533 L HN 0.446 nan 8.230 nan 0.000 0.436 534 F N 0.440 120.194 119.950 -0.328 0.000 2.591 534 F HA 0.337 4.089 4.527 -1.291 0.000 0.309 534 F C -0.141 175.482 175.800 -0.295 0.000 1.098 534 F CA -0.806 56.883 58.000 -0.519 0.000 0.937 534 F CB 1.926 40.303 39.000 -1.039 0.000 1.250 534 F HN 0.287 nan 8.300 nan 0.000 0.447 535 Q N 2.567 122.344 119.800 -0.037 0.000 2.278 535 Q HA 0.540 4.824 4.340 -0.092 0.000 0.257 535 Q C -0.743 175.410 176.000 0.256 0.000 0.928 535 Q CA -0.212 55.656 55.803 0.108 0.000 0.932 535 Q CB 0.939 29.762 28.738 0.142 0.000 1.221 535 Q HN 0.582 nan 8.270 nan 0.000 0.434 536 I N 6.951 127.689 120.570 0.281 0.000 2.598 536 I HA 0.090 4.204 4.170 -0.092 0.000 0.284 536 I C -1.807 174.442 176.117 0.220 0.000 1.140 536 I CA -1.712 59.771 61.300 0.305 0.000 1.420 536 I CB 0.473 38.563 38.000 0.151 0.000 1.387 536 I HN 0.542 nan 8.210 nan 0.000 0.553 537 P HA -0.031 nan 4.420 nan 0.000 0.256 537 P C -1.951 175.415 177.300 0.109 0.000 1.173 537 P CA -0.709 62.481 63.100 0.151 0.000 0.768 537 P CB -0.000 31.767 31.700 0.112 0.000 0.758 538 P HA -0.244 nan 4.420 nan 0.000 0.217 538 P C 1.401 178.744 177.300 0.071 0.000 1.151 538 P CA 1.521 64.677 63.100 0.093 0.000 0.849 538 P CB -0.209 31.548 31.700 0.094 0.000 0.787 539 E N -0.106 120.132 120.200 0.063 0.000 2.409 539 E HA -0.130 4.165 4.350 -0.092 0.000 0.198 539 E C 1.610 178.234 176.600 0.039 0.000 1.024 539 E CA 0.964 57.392 56.400 0.046 0.000 0.861 539 E CB -0.970 28.754 29.700 0.040 0.000 0.788 539 E HN 0.326 nan 8.360 nan 0.000 0.521 540 L N 0.795 122.044 121.223 0.043 0.000 2.416 540 L HA 0.118 4.403 4.340 -0.092 0.000 0.216 540 L C 0.719 177.611 176.870 0.036 0.000 1.098 540 L CA -0.006 54.853 54.840 0.033 0.000 0.840 540 L CB 0.465 42.536 42.059 0.021 0.000 0.981 540 L HN -0.112 nan 8.230 nan 0.000 0.462 541 V N 2.606 122.546 119.914 0.043 0.000 2.338 541 V HA 0.097 4.162 4.120 -0.092 0.000 0.255 541 V C 0.146 176.273 176.094 0.055 0.000 1.082 541 V CA -0.461 61.863 62.300 0.040 0.000 0.951 541 V CB 0.726 32.569 31.823 0.033 0.000 1.102 541 V HN 0.076 nan 8.190 nan 0.000 0.489 542 L N 5.471 126.729 121.223 0.058 0.000 2.410 542 L HA 0.398 4.683 4.340 -0.092 0.000 0.273 542 L C 0.162 177.073 176.870 0.068 0.000 1.144 542 L CA 0.830 55.699 54.840 0.048 0.000 0.863 542 L CB 0.270 42.352 42.059 0.038 0.000 1.140 542 L HN 0.661 nan 8.230 nan 0.000 0.463 543 E N 3.188 123.410 120.200 0.037 0.000 2.336 543 E HA 0.614 4.909 4.350 -0.092 0.000 0.267 543 E C -1.491 175.071 176.600 -0.063 0.000 0.906 543 E CA -1.015 55.410 56.400 0.041 0.000 0.781 543 E CB 2.496 32.248 29.700 0.087 0.000 1.261 543 E HN 0.393 nan 8.360 nan 0.000 0.436 544 V N 3.369 123.221 119.914 -0.104 0.000 2.443 544 V HA 0.309 4.374 4.120 -0.092 0.000 0.293 544 V C -2.330 173.736 176.094 -0.047 0.000 1.021 544 V CA -1.905 60.283 62.300 -0.187 0.000 0.848 544 V CB 1.490 32.975 31.823 -0.564 0.000 0.998 544 V HN 0.543 nan 8.190 nan 0.000 0.424 545 P HA 0.230 nan 4.420 nan 0.000 0.271 545 P C -0.764 176.586 177.300 0.084 0.000 1.216 545 P CA -0.109 62.998 63.100 0.012 0.000 0.771 545 P CB 0.883 32.589 31.700 0.009 0.000 0.864 546 I N 4.705 125.369 120.570 0.156 0.000 2.304 546 I HA 0.279 4.394 4.170 -0.092 0.000 0.291 546 I C 1.182 177.507 176.117 0.346 0.000 1.018 546 I CA -0.313 61.154 61.300 0.279 0.000 1.260 546 I CB 0.100 38.350 38.000 0.417 0.000 1.390 546 I HN 0.417 nan 8.210 nan 0.000 0.475 547 R N 5.474 126.130 120.500 0.260 0.000 2.854 547 R HA 0.503 4.788 4.340 -0.092 0.000 0.271 547 R C -1.088 175.255 176.300 0.071 0.000 0.994 547 R CA -0.683 55.566 56.100 0.250 0.000 0.945 547 R CB 1.988 32.414 30.300 0.211 0.000 1.194 547 R HN 0.540 nan 8.270 nan 0.000 0.476 548 H N 2.226 121.184 119.070 -0.188 0.000 2.458 548 H HA 0.286 4.786 4.556 -0.093 0.000 0.330 548 H C -1.662 173.397 175.328 -0.448 0.000 1.111 548 H CA -1.950 53.837 56.048 -0.435 0.000 1.245 548 H CB 2.293 31.688 29.762 -0.612 0.000 1.456 548 H HN 0.354 nan 8.280 nan 0.000 0.488 549 P HA -0.035 nan 4.420 nan 0.000 0.226 549 P C 0.291 177.312 177.300 -0.464 0.000 1.153 549 P CA 1.116 63.602 63.100 -1.025 0.000 0.777 549 P CB 0.707 31.558 31.700 -1.415 0.000 0.794 550 K N -1.632 118.622 120.400 -0.243 0.000 2.403 550 K HA 0.185 4.450 4.320 -0.092 0.000 0.199 550 K C 0.592 177.053 176.600 -0.230 0.000 1.199 550 K CA 0.030 56.160 56.287 -0.263 0.000 0.924 550 K CB 0.201 32.449 32.500 -0.420 0.000 1.137 550 K HN 0.074 nan 8.250 nan 0.000 0.510 551 F N 3.036 122.838 119.950 -0.246 0.000 2.423 551 F HA 0.079 4.550 4.527 -0.093 0.000 0.356 551 F C 1.037 176.467 175.800 -0.617 0.000 1.170 551 F CA -0.845 56.735 58.000 -0.700 0.000 1.163 551 F CB 0.644 38.800 39.000 -1.408 0.000 1.318 551 F HN -0.019 nan 8.300 nan 0.000 0.569 552 D N 4.074 124.372 120.400 -0.171 0.000 2.133 552 D HA -0.218 4.366 4.640 -0.092 0.000 0.195 552 D C 2.056 178.351 176.300 -0.008 0.000 0.997 552 D CA 1.472 55.447 54.000 -0.042 0.000 0.840 552 D CB -0.032 40.805 40.800 0.061 0.000 0.947 552 D HN 0.687 nan 8.370 nan 0.000 0.452 553 W N -0.358 121.041 121.300 0.166 0.000 2.611 553 W HA -0.069 4.535 4.660 -0.093 0.000 0.251 553 W C 1.717 178.310 176.519 0.124 0.000 1.265 553 W CA -0.365 57.040 57.345 0.101 0.000 1.295 553 W CB -1.385 28.090 29.460 0.025 0.000 1.129 553 W HN -0.119 nan 8.180 nan 0.000 0.630 554 F N 3.797 123.610 119.950 -0.229 0.000 2.095 554 F HA -0.279 4.192 4.527 -0.093 0.000 0.298 554 F C 2.766 178.631 175.800 0.108 0.000 1.104 554 F CA 3.330 61.292 58.000 -0.063 0.000 1.232 554 F CB -0.296 38.573 39.000 -0.219 0.000 0.987 554 F HN -0.134 nan 8.300 nan 0.000 0.475 555 K N -0.476 120.078 120.400 0.257 0.000 2.160 555 K HA -0.233 4.032 4.320 -0.092 0.000 0.206 555 K C 1.254 177.913 176.600 0.099 0.000 1.047 555 K CA 2.002 58.395 56.287 0.176 0.000 0.930 555 K CB -0.707 31.883 32.500 0.149 0.000 0.720 555 K HN 0.187 nan 8.250 nan 0.000 0.450 556 D N 1.162 121.630 120.400 0.112 0.000 2.378 556 D HA -0.052 4.533 4.640 -0.092 0.000 0.222 556 D C 1.613 177.934 176.300 0.035 0.000 0.980 556 D CA 0.655 54.707 54.000 0.085 0.000 0.907 556 D CB -0.035 40.838 40.800 0.121 0.000 0.899 556 D HN 0.307 nan 8.370 nan 0.000 0.527 557 L N -0.476 120.732 121.223 -0.025 0.000 2.465 557 L HA 0.086 4.371 4.340 -0.092 0.000 0.224 557 L C 1.585 178.449 176.870 -0.009 0.000 1.145 557 L CA 0.458 55.252 54.840 -0.077 0.000 0.834 557 L CB -0.366 41.539 42.059 -0.256 0.000 0.944 557 L HN 0.077 nan 8.230 nan 0.000 0.451 558 G N 0.898 109.710 108.800 0.019 0.000 2.221 558 G HA2 -0.287 3.617 3.960 -0.092 0.000 0.265 558 G HA3 -0.287 3.617 3.960 -0.092 0.000 0.265 558 G C 0.079 175.003 174.900 0.040 0.000 1.041 558 G CA -0.058 45.077 45.100 0.057 0.000 0.807 558 G HN 0.262 nan 8.290 nan 0.000 0.502 559 L N 0.005 121.210 121.223 -0.030 0.000 2.305 559 L HA 0.635 4.920 4.340 -0.092 0.000 0.281 559 L C 0.741 177.496 176.870 -0.191 0.000 1.085 559 L CA -0.471 54.298 54.840 -0.118 0.000 0.813 559 L CB 1.211 43.185 42.059 -0.142 0.000 1.157 559 L HN 0.438 nan 8.230 nan 0.000 0.436 560 K N 2.285 122.358 120.400 -0.545 0.000 2.482 560 K HA 0.551 4.816 4.320 -0.092 0.000 0.257 560 K C -1.773 174.888 176.600 0.103 0.000 0.969 560 K CA -0.984 55.157 56.287 -0.243 0.000 0.842 560 K CB 2.709 35.014 32.500 -0.326 0.000 1.359 560 K HN 0.527 nan 8.250 nan 0.000 0.441 561 W N 2.472 123.807 121.300 0.058 0.000 3.031 561 W HA 0.335 4.943 4.660 -0.087 0.000 0.337 561 W C -1.088 175.552 176.519 0.202 0.000 1.187 561 W CA -0.942 56.508 57.345 0.175 0.000 1.166 561 W CB 1.799 31.273 29.460 0.023 0.000 1.437 561 W HN 0.716 nan 8.180 nan 0.000 0.551 562 Y N 0.362 120.607 120.300 -0.091 0.000 2.301 562 Y HA 0.498 4.997 4.550 -0.086 0.000 0.328 562 Y C 1.065 177.189 175.900 0.372 0.000 1.242 562 Y CA 0.120 58.237 58.100 0.028 0.000 1.323 562 Y CB 0.186 38.534 38.460 -0.187 0.000 1.266 562 Y HN 0.470 nan 8.280 nan 0.000 0.527 563 G N 1.750 110.791 108.800 0.401 0.000 2.448 563 G HA2 -0.059 3.846 3.960 -0.092 0.000 0.218 563 G HA3 -0.059 3.846 3.960 -0.092 0.000 0.218 563 G C -0.207 175.011 174.900 0.529 0.000 1.135 563 G CA 0.144 45.526 45.100 0.471 0.000 0.784 563 G HN 0.554 nan 8.290 nan 0.000 0.543 564 L N 2.349 123.852 121.223 0.466 0.000 2.276 564 L HA 0.495 4.779 4.340 -0.092 0.000 0.286 564 L C -2.368 174.620 176.870 0.197 0.000 1.024 564 L CA -2.515 52.489 54.840 0.274 0.000 0.826 564 L CB 1.962 44.125 42.059 0.174 0.000 1.211 564 L HN -0.173 nan 8.230 nan 0.000 0.422 565 P HA 0.415 nan 4.420 nan 0.000 0.297 565 P C -1.498 175.691 177.300 -0.185 0.000 1.319 565 P CA -0.452 62.485 63.100 -0.271 0.000 0.810 565 P CB 1.681 32.869 31.700 -0.852 0.000 0.947 566 A N 3.940 126.651 122.820 -0.181 0.000 2.768 566 A HA 0.379 4.643 4.320 -0.092 0.000 0.299 566 A C -0.526 176.810 177.584 -0.413 0.000 1.171 566 A CA -0.561 51.306 52.037 -0.282 0.000 0.759 566 A CB 0.592 19.459 19.000 -0.222 0.000 1.267 566 A HN 0.280 nan 8.150 nan 0.000 0.421 567 V N 2.679 122.178 119.914 -0.693 0.000 2.508 567 V HA 0.272 4.337 4.120 -0.092 0.000 0.281 567 V C 1.303 176.943 176.094 -0.758 0.000 1.041 567 V CA 1.201 63.050 62.300 -0.752 0.000 1.016 567 V CB 1.235 32.479 31.823 -0.965 0.000 0.984 567 V HN 1.094 nan 8.190 nan 0.000 0.478 568 S N 2.004 117.459 115.700 -0.407 0.000 2.666 568 S HA 0.049 4.464 4.470 -0.092 0.000 0.239 568 S C 0.799 175.321 174.600 -0.130 0.000 1.031 568 S CA 0.092 58.140 58.200 -0.253 0.000 1.015 568 S CB -0.355 62.733 63.200 -0.186 0.000 0.981 568 S HN 0.912 nan 8.310 nan 0.000 0.547 569 N N 0.382 119.005 118.700 -0.129 0.000 2.214 569 N HA 0.302 4.987 4.740 -0.092 0.000 0.214 569 N C 0.215 175.726 175.510 0.001 0.000 1.132 569 N CA -0.469 52.546 53.050 -0.059 0.000 0.856 569 N CB 0.146 38.587 38.487 -0.078 0.000 1.020 569 N HN 0.280 nan 8.380 nan 0.000 0.509 570 M N 1.029 120.650 119.600 0.035 0.000 2.494 570 M HA 0.381 4.805 4.480 -0.092 0.000 0.300 570 M C -0.751 175.653 176.300 0.174 0.000 1.189 570 M CA -0.891 54.473 55.300 0.107 0.000 0.982 570 M CB 2.215 34.906 32.600 0.152 0.000 1.534 570 M HN 0.075 nan 8.290 nan 0.000 0.488 571 L N 2.067 123.391 121.223 0.168 0.000 2.333 571 L HA 0.506 4.791 4.340 -0.092 0.000 0.280 571 L C -1.453 175.525 176.870 0.180 0.000 1.004 571 L CA -0.956 53.982 54.840 0.163 0.000 0.820 571 L CB 1.392 43.500 42.059 0.081 0.000 1.247 571 L HN 0.543 nan 8.230 nan 0.000 0.416 572 L N 5.074 126.413 121.223 0.192 0.000 2.260 572 L HA 0.390 4.675 4.340 -0.092 0.000 0.289 572 L C -0.302 176.595 176.870 0.044 0.000 1.057 572 L CA 0.330 55.174 54.840 0.006 0.000 0.811 572 L CB 1.108 43.181 42.059 0.022 0.000 1.184 572 L HN 0.697 nan 8.230 nan 0.000 0.429 573 E N 6.034 126.184 120.200 -0.084 0.000 2.092 573 E HA 0.443 4.738 4.350 -0.092 0.000 0.271 573 E C -1.343 175.195 176.600 -0.104 0.000 0.919 573 E CA -0.461 55.903 56.400 -0.059 0.000 0.760 573 E CB 0.780 30.439 29.700 -0.069 0.000 1.106 573 E HN 0.707 nan 8.360 nan 0.000 0.408 574 I N 3.274 123.796 120.570 -0.079 0.000 2.465 574 I HA 0.316 4.431 4.170 -0.092 0.000 0.291 574 I C 0.946 176.868 176.117 -0.326 0.000 1.014 574 I CA -0.735 60.403 61.300 -0.270 0.000 1.093 574 I CB 2.025 39.826 38.000 -0.332 0.000 1.267 574 I HN 0.849 nan 8.210 nan 0.000 0.431 575 G N 4.278 112.837 108.800 -0.400 0.000 2.450 575 G HA2 -0.126 3.779 3.960 -0.092 0.000 0.302 575 G HA3 -0.126 3.779 3.960 -0.092 0.000 0.302 575 G C 1.056 175.999 174.900 0.070 0.000 0.957 575 G CA 0.996 46.039 45.100 -0.095 0.000 1.005 575 G HN 1.536 nan 8.290 nan 0.000 0.514 576 G N -2.130 106.673 108.800 0.006 0.000 2.241 576 G HA2 -0.240 3.665 3.960 -0.092 0.000 0.244 576 G HA3 -0.240 3.665 3.960 -0.092 0.000 0.244 576 G C 0.479 175.350 174.900 -0.048 0.000 0.998 576 G CA 0.446 45.559 45.100 0.021 0.000 0.621 576 G HN 1.249 nan 8.290 nan 0.000 0.519 577 L N 1.189 122.331 121.223 -0.135 0.000 2.350 577 L HA 0.560 4.844 4.340 -0.092 0.000 0.275 577 L C 0.232 176.888 176.870 -0.357 0.000 1.099 577 L CA -0.553 54.096 54.840 -0.318 0.000 0.808 577 L CB 1.050 42.798 42.059 -0.518 0.000 1.149 577 L HN 0.138 nan 8.230 nan 0.000 0.442 578 E N 3.186 123.118 120.200 -0.447 0.000 2.129 578 E HA 0.317 4.611 4.350 -0.092 0.000 0.268 578 E C -1.409 174.934 176.600 -0.429 0.000 0.900 578 E CA -0.339 55.885 56.400 -0.294 0.000 0.755 578 E CB 1.463 31.070 29.700 -0.155 0.000 1.117 578 E HN 0.303 nan 8.360 nan 0.000 0.410 579 F N 1.843 121.769 119.950 -0.041 0.000 2.293 579 F HA 0.079 4.549 4.527 -0.095 0.000 0.370 579 F C 1.512 177.345 175.800 0.054 0.000 1.090 579 F CA -0.466 57.531 58.000 -0.006 0.000 1.133 579 F CB 1.058 40.035 39.000 -0.038 0.000 1.360 579 F HN 0.383 nan 8.300 nan 0.000 0.489 580 S N 1.070 116.883 115.700 0.188 0.000 2.561 580 S HA 0.307 4.722 4.470 -0.092 0.000 0.225 580 S C 0.729 175.452 174.600 0.204 0.000 0.977 580 S CA 0.177 58.474 58.200 0.162 0.000 0.926 580 S CB 0.097 63.368 63.200 0.119 0.000 0.769 580 S HN 0.478 nan 8.310 nan 0.000 0.533 581 A N 0.933 123.925 122.820 0.287 0.000 2.375 581 A HA 0.603 4.868 4.320 -0.092 0.000 0.291 581 A C -0.162 177.661 177.584 0.400 0.000 1.160 581 A CA -0.630 51.603 52.037 0.326 0.000 0.747 581 A CB 0.441 19.650 19.000 0.348 0.000 1.170 581 A HN 1.026 nan 8.150 nan 0.000 0.458 582 C N 0.532 120.015 119.300 0.306 0.000 3.090 582 C HA 0.437 4.841 4.460 -0.092 0.000 0.227 582 C C -2.903 172.229 174.990 0.237 0.000 1.753 582 C CA -1.554 57.617 59.018 0.255 0.000 1.152 582 C CB -0.508 27.406 27.740 0.290 0.000 2.036 582 C HN 0.551 nan 8.230 nan 0.000 0.610 583 P HA 0.307 nan 4.420 nan 0.000 0.265 583 P C -0.556 176.747 177.300 0.005 0.000 1.193 583 P CA 1.057 64.104 63.100 -0.088 0.000 0.765 583 P CB 0.298 31.907 31.700 -0.152 0.000 0.823 584 F N -0.340 119.527 119.950 -0.139 0.000 2.599 584 F HA 0.785 5.258 4.527 -0.090 0.000 0.311 584 F C -0.634 175.066 175.800 -0.167 0.000 1.076 584 F CA -1.196 56.733 58.000 -0.119 0.000 0.937 584 F CB 1.585 40.389 39.000 -0.327 0.000 1.282 584 F HN 0.404 nan 8.300 nan 0.000 0.460 585 S N 0.355 116.126 115.700 0.118 0.000 2.579 585 S HA 0.971 5.385 4.470 -0.092 0.000 0.272 585 S C -0.788 173.765 174.600 -0.078 0.000 1.141 585 S CA -0.128 58.078 58.200 0.010 0.000 0.843 585 S CB 1.569 64.870 63.200 0.168 0.000 1.122 585 S HN 1.586 nan 8.310 nan 0.000 0.468 586 G N -0.039 108.679 108.800 -0.136 0.000 3.321 586 G HA2 0.723 4.627 3.960 -0.092 0.000 0.169 586 G HA3 0.723 4.627 3.960 -0.092 0.000 0.169 586 G C -1.715 173.184 174.900 -0.001 0.000 1.153 586 G CA -0.158 44.795 45.100 -0.245 0.000 1.007 586 G HN 1.327 nan 8.290 nan 0.000 0.668 587 W N -1.325 119.971 121.300 -0.005 0.000 3.137 587 W HA 0.790 5.393 4.660 -0.094 0.000 0.324 587 W C -1.729 174.806 176.519 0.026 0.000 1.253 587 W CA -2.277 55.083 57.345 0.026 0.000 1.183 587 W CB 0.374 29.890 29.460 0.093 0.000 1.424 587 W HN 0.492 nan 8.180 nan 0.000 0.566 588 Y N 2.776 123.274 120.300 0.330 0.000 2.336 588 Y HA 0.302 4.796 4.550 -0.093 0.000 0.331 588 Y C 1.041 177.016 175.900 0.125 0.000 1.211 588 Y CA -0.783 57.388 58.100 0.117 0.000 1.346 588 Y CB 1.356 39.795 38.460 -0.035 0.000 1.271 588 Y HN 0.457 nan 8.280 nan 0.000 0.538 589 M N 2.369 122.130 119.600 0.268 0.000 2.216 589 M HA 0.266 4.690 4.480 -0.092 0.000 0.356 589 M C 1.176 177.476 176.300 0.001 0.000 1.205 589 M CA 0.198 55.581 55.300 0.139 0.000 1.122 589 M CB 1.112 33.773 32.600 0.102 0.000 1.571 589 M HN 0.905 nan 8.290 nan 0.000 0.464 590 G N 1.192 109.954 108.800 -0.063 0.000 2.469 590 G HA2 -0.266 3.639 3.960 -0.092 0.000 0.219 590 G HA3 -0.266 3.639 3.960 -0.092 0.000 0.219 590 G C 1.170 175.921 174.900 -0.248 0.000 1.150 590 G CA 1.553 46.532 45.100 -0.203 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.561 591 T N -0.768 113.689 114.554 -0.162 0.000 2.849 591 T HA -0.059 4.236 4.350 -0.092 0.000 0.270 591 T C 1.916 176.459 174.700 -0.262 0.000 1.066 591 T CA 1.623 63.587 62.100 -0.226 0.000 1.130 591 T CB -0.266 68.443 68.868 -0.266 0.000 0.864 591 T HN 0.508 nan 8.240 nan 0.000 0.481 592 E N 0.871 120.929 120.200 -0.237 0.000 2.085 592 E HA -0.057 4.237 4.350 -0.092 0.000 0.194 592 E C 2.062 178.375 176.600 -0.479 0.000 0.994 592 E CA 1.474 57.738 56.400 -0.226 0.000 0.801 592 E CB -0.294 29.409 29.700 0.005 0.000 0.743 592 E HN 0.627 nan 8.360 nan 0.000 0.453 593 I N -0.101 119.995 120.570 -0.790 0.000 2.385 593 I HA -0.039 4.075 4.170 -0.092 0.000 0.244 593 I C 2.573 178.083 176.117 -1.010 0.000 1.089 593 I CA 0.911 61.462 61.300 -1.248 0.000 1.410 593 I CB -0.467 36.606 38.000 -1.545 0.000 1.117 593 I HN 0.085 nan 8.210 nan 0.000 0.429 594 G N 0.701 109.130 108.800 -0.618 0.000 2.408 594 G HA2 -0.114 3.791 3.960 -0.092 0.000 0.217 594 G HA3 -0.114 3.791 3.960 -0.092 0.000 0.217 594 G C 1.640 176.468 174.900 -0.121 0.000 1.150 594 G CA 0.904 45.846 45.100 -0.263 0.000 0.776 594 G HN 0.209 nan 8.290 nan 0.000 0.542 595 V N 0.243 120.044 119.914 -0.188 0.000 2.374 595 V HA 0.053 4.117 4.120 -0.092 0.000 0.241 595 V C 2.844 178.868 176.094 -0.118 0.000 1.034 595 V CA 1.123 63.346 62.300 -0.129 0.000 1.037 595 V CB -0.269 31.451 31.823 -0.171 0.000 0.682 595 V HN 0.125 nan 8.190 nan 0.000 0.463 596 R N 0.382 120.776 120.500 -0.177 0.000 2.052 596 R HA -0.002 4.283 4.340 -0.092 0.000 0.224 596 R C 1.996 178.238 176.300 -0.096 0.000 1.149 596 R CA 1.312 57.335 56.100 -0.128 0.000 0.962 596 R CB -1.061 29.160 30.300 -0.132 0.000 0.856 596 R HN 0.463 nan 8.270 nan 0.000 0.433 597 D N 0.166 120.418 120.400 -0.246 0.000 2.117 597 D HA -0.147 4.437 4.640 -0.092 0.000 0.197 597 D C 1.993 178.334 176.300 0.069 0.000 0.987 597 D CA 1.272 55.133 54.000 -0.231 0.000 0.829 597 D CB -0.168 40.079 40.800 -0.922 0.000 0.961 597 D HN 0.362 nan 8.370 nan 0.000 0.460 598 Y N -0.546 119.690 120.300 -0.106 0.000 2.397 598 Y HA -0.031 4.464 4.550 -0.093 0.000 0.292 598 Y C 2.367 178.320 175.900 0.088 0.000 1.115 598 Y CA 0.122 58.241 58.100 0.031 0.000 1.208 598 Y CB 0.401 38.855 38.460 -0.009 0.000 1.046 598 Y HN 0.036 nan 8.280 nan 0.000 0.552 599 C N -1.231 118.184 119.300 0.191 0.000 2.964 599 C HA 0.138 4.542 4.460 -0.092 0.000 0.358 599 C C 0.181 175.216 174.990 0.075 0.000 1.289 599 C CA -0.614 58.478 59.018 0.123 0.000 1.856 599 C CB -0.504 27.285 27.740 0.082 0.000 2.488 599 C HN 0.239 nan 8.230 nan 0.000 0.604 600 D N 2.088 122.521 120.400 0.055 0.000 2.586 600 D HA -0.069 4.516 4.640 -0.092 0.000 0.234 600 D C 1.190 177.522 176.300 0.053 0.000 1.132 600 D CA 0.468 54.489 54.000 0.035 0.000 0.860 600 D CB 0.184 41.002 40.800 0.028 0.000 1.159 600 D HN 0.302 nan 8.370 nan 0.000 0.490 601 N N 1.487 120.208 118.700 0.035 0.000 2.132 601 N HA -0.238 4.447 4.740 -0.092 0.000 0.191 601 N C 1.141 176.673 175.510 0.035 0.000 1.015 601 N CA 1.525 54.598 53.050 0.038 0.000 0.864 601 N CB 0.142 38.645 38.487 0.027 0.000 1.006 601 N HN 0.395 nan 8.380 nan 0.000 0.430 602 S N -0.635 115.083 115.700 0.030 0.000 2.575 602 S HA 0.202 4.617 4.470 -0.092 0.000 0.215 602 S C 1.110 175.724 174.600 0.024 0.000 0.966 602 S CA -0.464 57.750 58.200 0.024 0.000 0.911 602 S CB 0.455 63.670 63.200 0.024 0.000 0.780 602 S HN 0.135 nan 8.310 nan 0.000 0.514 603 R N 0.336 120.865 120.500 0.047 0.000 2.449 603 R HA 0.384 4.668 4.340 -0.092 0.000 0.130 603 R C 0.882 177.200 176.300 0.031 0.000 1.404 603 R CA -0.355 55.783 56.100 0.064 0.000 1.271 603 R CB -1.076 29.322 30.300 0.162 0.000 1.431 603 R HN 0.316 nan 8.270 nan 0.000 0.477 604 Y N 1.423 121.831 120.300 0.179 0.000 2.439 604 Y HA -0.007 4.486 4.550 -0.094 0.000 0.292 604 Y C 0.676 176.643 175.900 0.112 0.000 1.130 604 Y CA 1.108 59.309 58.100 0.170 0.000 1.254 604 Y CB -0.085 38.539 38.460 0.274 0.000 1.000 604 Y HN 0.549 nan 8.280 nan 0.000 0.554 605 N N 0.991 119.826 118.700 0.225 0.000 2.696 605 N HA -0.214 4.471 4.740 -0.092 0.000 0.256 605 N C 0.311 175.901 175.510 0.134 0.000 1.031 605 N CA 0.425 53.560 53.050 0.141 0.000 0.730 605 N CB -1.067 37.475 38.487 0.090 0.000 0.894 605 N HN 0.637 nan 8.380 nan 0.000 0.544 606 I N -2.608 118.049 120.570 0.144 0.000 3.956 606 I HA 0.121 4.236 4.170 -0.092 0.000 0.333 606 I C 1.740 177.924 176.117 0.112 0.000 1.302 606 I CA -0.519 60.842 61.300 0.101 0.000 1.122 606 I CB 0.005 38.028 38.000 0.038 0.000 1.013 606 I HN 0.175 nan 8.210 nan 0.000 0.405 607 L N 1.280 122.592 121.223 0.148 0.000 1.989 607 L HA -0.188 4.097 4.340 -0.092 0.000 0.211 607 L C 2.674 179.703 176.870 0.264 0.000 1.071 607 L CA 1.939 56.898 54.840 0.199 0.000 0.749 607 L CB -0.503 41.657 42.059 0.169 0.000 0.890 607 L HN 0.355 nan 8.230 nan 0.000 0.431 608 E N -0.157 120.190 120.200 0.244 0.000 2.070 608 E HA -0.284 4.011 4.350 -0.092 0.000 0.197 608 E C 2.009 178.635 176.600 0.043 0.000 1.004 608 E CA 1.840 58.343 56.400 0.171 0.000 0.805 608 E CB -0.134 29.630 29.700 0.106 0.000 0.744 608 E HN 0.586 nan 8.360 nan 0.000 0.451 609 E N 0.323 120.539 120.200 0.027 0.000 2.058 609 E HA -0.177 4.118 4.350 -0.092 0.000 0.194 609 E C 2.293 178.850 176.600 -0.071 0.000 0.997 609 E CA 1.408 57.783 56.400 -0.041 0.000 0.801 609 E CB -0.118 29.560 29.700 -0.038 0.000 0.746 609 E HN 0.082 nan 8.360 nan 0.000 0.450 610 V N 1.681 121.603 119.914 0.012 0.000 2.295 610 V HA -0.287 3.777 4.120 -0.092 0.000 0.246 610 V C 2.424 178.528 176.094 0.017 0.000 1.049 610 V CA 1.859 64.198 62.300 0.066 0.000 1.024 610 V CB -0.879 31.083 31.823 0.233 0.000 0.648 610 V HN 0.338 nan 8.190 nan 0.000 0.447 611 A N -0.126 122.744 122.820 0.083 0.000 1.883 611 A HA -0.304 3.960 4.320 -0.092 0.000 0.217 611 A C 2.275 179.774 177.584 -0.141 0.000 1.186 611 A CA 2.360 54.435 52.037 0.063 0.000 0.624 611 A CB -0.544 18.562 19.000 0.177 0.000 0.822 611 A HN 0.535 nan 8.150 nan 0.000 0.444 612 K N -0.265 120.012 120.400 -0.206 0.000 2.074 612 K HA -0.138 4.127 4.320 -0.092 0.000 0.209 612 K C 2.021 178.400 176.600 -0.369 0.000 1.048 612 K CA 1.645 57.770 56.287 -0.270 0.000 0.926 612 K CB -0.079 32.279 32.500 -0.237 0.000 0.713 612 K HN 0.272 nan 8.250 nan 0.000 0.444 613 K N 0.063 120.154 120.400 -0.515 0.000 2.283 613 K HA -0.022 4.242 4.320 -0.092 0.000 0.202 613 K C 1.775 177.775 176.600 -0.999 0.000 1.048 613 K CA 1.052 56.748 56.287 -0.985 0.000 0.948 613 K CB 0.063 31.627 32.500 -1.560 0.000 0.742 613 K HN 0.287 nan 8.250 nan 0.000 0.458 614 M N -0.136 119.138 119.600 -0.543 0.000 2.556 614 M HA -0.028 4.396 4.480 -0.092 0.000 0.245 614 M C -0.371 175.798 176.300 -0.219 0.000 1.128 614 M CA 0.268 55.373 55.300 -0.326 0.000 1.069 614 M CB -0.100 32.428 32.600 -0.120 0.000 1.469 614 M HN -0.003 nan 8.290 nan 0.000 0.494 615 D N 1.664 121.918 120.400 -0.245 0.000 2.699 615 D HA -0.136 4.449 4.640 -0.092 0.000 0.239 615 D C -0.964 175.264 176.300 -0.120 0.000 1.136 615 D CA 0.386 54.277 54.000 -0.182 0.000 0.668 615 D CB -0.806 39.900 40.800 -0.158 0.000 1.060 615 D HN 0.276 nan 8.370 nan 0.000 0.429 616 L N -0.006 121.148 121.223 -0.115 0.000 2.421 616 L HA 0.379 4.664 4.340 -0.092 0.000 0.263 616 L C 0.910 177.693 176.870 -0.146 0.000 1.122 616 L CA -0.784 54.020 54.840 -0.060 0.000 0.804 616 L CB 0.666 42.755 42.059 0.050 0.000 1.150 616 L HN 0.039 nan 8.230 nan 0.000 0.457 617 D N 1.965 122.312 120.400 -0.088 0.000 2.344 617 D HA 0.158 4.742 4.640 -0.092 0.000 0.253 617 D C 0.234 176.375 176.300 -0.265 0.000 1.255 617 D CA 0.256 54.179 54.000 -0.129 0.000 0.894 617 D CB 0.795 41.574 40.800 -0.034 0.000 1.067 617 D HN 0.349 nan 8.370 nan 0.000 0.492 618 M N 2.914 122.206 119.600 -0.513 0.000 2.475 618 M HA 0.203 4.628 4.480 -0.092 0.000 0.261 618 M C 1.625 177.703 176.300 -0.370 0.000 1.177 618 M CA -0.212 54.495 55.300 -0.988 0.000 0.979 618 M CB 0.542 32.353 32.600 -1.314 0.000 1.482 618 M HN 0.210 nan 8.290 nan 0.000 0.484 619 R N 1.668 122.070 120.500 -0.163 0.000 2.115 619 R HA -0.010 4.275 4.340 -0.092 0.000 0.226 619 R C -0.119 176.210 176.300 0.047 0.000 1.100 619 R CA 0.932 57.002 56.100 -0.050 0.000 0.980 619 R CB 0.109 30.386 30.300 -0.038 0.000 0.875 619 R HN 0.344 nan 8.270 nan 0.000 0.445 620 K N -0.727 119.745 120.400 0.120 0.000 2.507 620 K HA 0.217 4.481 4.320 -0.092 0.000 0.251 620 K C 0.431 177.193 176.600 0.270 0.000 0.943 620 K CA -0.409 55.973 56.287 0.159 0.000 0.794 620 K CB 1.860 34.418 32.500 0.097 0.000 1.188 620 K HN -0.160 nan 8.250 nan 0.000 0.428 621 T N -1.538 113.146 114.554 0.216 0.000 2.778 621 T HA -0.270 4.025 4.350 -0.092 0.000 0.269 621 T C 1.766 176.506 174.700 0.066 0.000 1.050 621 T CA 1.948 64.126 62.100 0.130 0.000 1.137 621 T CB -0.558 68.334 68.868 0.041 0.000 0.860 621 T HN 0.622 nan 8.240 nan 0.000 0.468 622 S N 1.941 117.691 115.700 0.083 0.000 2.555 622 S HA -0.019 4.395 4.470 -0.092 0.000 0.230 622 S C 2.090 176.737 174.600 0.078 0.000 0.978 622 S CA 0.684 58.918 58.200 0.056 0.000 0.934 622 S CB -0.743 62.485 63.200 0.047 0.000 0.766 622 S HN 0.784 nan 8.310 nan 0.000 0.533 623 S N 1.948 117.734 115.700 0.143 0.000 2.555 623 S HA 0.150 4.565 4.470 -0.092 0.000 0.230 623 S C 0.983 175.664 174.600 0.135 0.000 0.978 623 S CA 0.247 58.540 58.200 0.155 0.000 0.934 623 S CB -1.072 62.257 63.200 0.214 0.000 0.766 623 S HN 0.637 nan 8.310 nan 0.000 0.533 624 L N 0.527 121.786 121.223 0.060 0.000 3.737 624 L HA -0.187 4.098 4.340 -0.092 0.000 0.418 624 L C 1.668 178.527 176.870 -0.018 0.000 1.216 624 L CA 0.759 55.575 54.840 -0.041 0.000 0.915 624 L CB -2.600 39.452 42.059 -0.012 0.000 1.834 624 L HN 0.745 nan 8.230 nan 0.000 0.943 625 W N 0.155 121.469 121.300 0.023 0.000 2.363 625 W HA -0.140 4.464 4.660 -0.093 0.000 0.296 625 W C 1.758 178.299 176.519 0.036 0.000 1.212 625 W CA 1.300 58.661 57.345 0.027 0.000 1.260 625 W CB -0.743 28.725 29.460 0.013 0.000 1.131 625 W HN 0.255 nan 8.180 nan 0.000 0.530 626 K N 1.091 120.956 120.400 -0.892 0.000 2.063 626 K HA -0.192 4.073 4.320 -0.092 0.000 0.208 626 K C 1.478 177.940 176.600 -0.230 0.000 1.048 626 K CA 2.491 58.367 56.287 -0.685 0.000 0.928 626 K CB -0.401 31.579 32.500 -0.867 0.000 0.713 626 K HN 0.093 nan 8.250 nan 0.000 0.442 627 D N 0.495 120.780 120.400 -0.191 0.000 2.178 627 D HA -0.128 4.457 4.640 -0.092 0.000 0.202 627 D C 1.958 178.267 176.300 0.016 0.000 0.974 627 D CA 0.901 54.857 54.000 -0.073 0.000 0.841 627 D CB 0.023 40.784 40.800 -0.065 0.000 0.953 627 D HN 0.210 nan 8.370 nan 0.000 0.478 628 Q N 0.206 120.043 119.800 0.061 0.000 2.016 628 Q HA -0.072 4.212 4.340 -0.092 0.000 0.200 628 Q C 2.334 178.439 176.000 0.176 0.000 0.978 628 Q CA 1.314 57.196 55.803 0.131 0.000 0.833 628 Q CB -0.182 28.655 28.738 0.166 0.000 0.895 628 Q HN 0.313 nan 8.270 nan 0.000 0.427 629 A N 0.961 123.901 122.820 0.200 0.000 1.902 629 A HA -0.194 4.071 4.320 -0.092 0.000 0.217 629 A C 2.063 179.771 177.584 0.208 0.000 1.181 629 A CA 1.211 53.395 52.037 0.245 0.000 0.623 629 A CB -0.726 18.439 19.000 0.276 0.000 0.818 629 A HN 0.354 nan 8.150 nan 0.000 0.443 630 L N 0.149 121.447 121.223 0.125 0.000 1.990 630 L HA -0.170 4.115 4.340 -0.092 0.000 0.213 630 L C 2.409 179.341 176.870 0.103 0.000 1.072 630 L CA 2.265 57.159 54.840 0.091 0.000 0.755 630 L CB -0.644 41.423 42.059 0.014 0.000 0.889 630 L HN 0.172 nan 8.230 nan 0.000 0.432 631 V N -0.078 119.896 119.914 0.101 0.000 2.332 631 V HA -0.257 3.808 4.120 -0.092 0.000 0.248 631 V C 2.666 178.842 176.094 0.138 0.000 1.055 631 V CA 1.925 64.288 62.300 0.105 0.000 1.038 631 V CB -0.791 31.093 31.823 0.101 0.000 0.651 631 V HN 0.486 nan 8.190 nan 0.000 0.450 632 E N 0.032 120.356 120.200 0.206 0.000 2.047 632 E HA -0.152 4.143 4.350 -0.092 0.000 0.191 632 E C 2.200 178.936 176.600 0.226 0.000 0.987 632 E CA 1.324 57.894 56.400 0.283 0.000 0.799 632 E CB -0.384 29.556 29.700 0.399 0.000 0.752 632 E HN 0.571 nan 8.360 nan 0.000 0.449 633 I N 1.911 122.645 120.570 0.272 0.000 2.151 633 I HA -0.323 3.791 4.170 -0.092 0.000 0.243 633 I C 2.153 178.367 176.117 0.162 0.000 1.080 633 I CA 1.163 62.644 61.300 0.302 0.000 1.339 633 I CB -0.392 37.830 38.000 0.369 0.000 1.039 633 I HN 0.105 nan 8.210 nan 0.000 0.409 634 N N 0.704 119.467 118.700 0.106 0.000 2.244 634 N HA -0.084 4.600 4.740 -0.092 0.000 0.183 634 N C 1.981 177.494 175.510 0.006 0.000 1.016 634 N CA 1.193 54.265 53.050 0.037 0.000 0.866 634 N CB -0.012 38.487 38.487 0.021 0.000 0.980 634 N HN 0.377 nan 8.380 nan 0.000 0.430 635 I N 1.249 121.811 120.570 -0.013 0.000 2.286 635 I HA -0.231 3.884 4.170 -0.092 0.000 0.248 635 I C 2.380 178.386 176.117 -0.186 0.000 1.115 635 I CA 0.749 61.983 61.300 -0.110 0.000 1.392 635 I CB -0.127 37.756 38.000 -0.195 0.000 1.065 635 I HN 0.076 nan 8.210 nan 0.000 0.418 636 A N 0.098 122.786 122.820 -0.219 0.000 1.898 636 A HA -0.093 4.172 4.320 -0.092 0.000 0.214 636 A C 2.405 179.985 177.584 -0.006 0.000 1.183 636 A CA 1.111 52.991 52.037 -0.262 0.000 0.622 636 A CB -0.817 17.825 19.000 -0.598 0.000 0.824 636 A HN 0.185 nan 8.150 nan 0.000 0.444 637 V N 0.427 120.368 119.914 0.045 0.000 2.231 637 V HA -0.315 3.749 4.120 -0.092 0.000 0.248 637 V C 2.613 178.746 176.094 0.065 0.000 1.054 637 V CA 2.284 64.632 62.300 0.079 0.000 1.015 637 V CB -0.857 30.919 31.823 -0.079 0.000 0.638 637 V HN 0.587 nan 8.190 nan 0.000 0.444 638 L N -1.524 119.696 121.223 -0.006 0.000 2.046 638 L HA -0.227 4.058 4.340 -0.092 0.000 0.208 638 L C 2.470 179.393 176.870 0.088 0.000 1.077 638 L CA 2.032 56.877 54.840 0.008 0.000 0.747 638 L CB -0.736 41.319 42.059 -0.005 0.000 0.896 638 L HN 0.423 nan 8.230 nan 0.000 0.432 639 Y N 0.495 120.763 120.300 -0.054 0.000 2.163 639 Y HA -0.245 4.250 4.550 -0.092 0.000 0.288 639 Y C 2.790 178.693 175.900 0.005 0.000 1.136 639 Y CA 1.674 59.733 58.100 -0.069 0.000 1.147 639 Y CB -0.234 38.117 38.460 -0.182 0.000 0.987 639 Y HN 0.050 nan 8.280 nan 0.000 0.509 640 S N 0.070 115.802 115.700 0.054 0.000 2.368 640 S HA -0.171 4.244 4.470 -0.092 0.000 0.225 640 S C 1.774 176.383 174.600 0.015 0.000 1.030 640 S CA 1.580 59.790 58.200 0.018 0.000 0.999 640 S CB -0.659 62.642 63.200 0.168 0.000 0.844 640 S HN 0.428 nan 8.310 nan 0.000 0.459 641 F N 1.814 121.723 119.950 -0.069 0.000 2.128 641 F HA -0.035 4.436 4.527 -0.093 0.000 0.295 641 F C 2.644 178.389 175.800 -0.092 0.000 1.100 641 F CA 0.946 58.919 58.000 -0.045 0.000 1.260 641 F CB -0.734 38.265 39.000 -0.002 0.000 1.009 641 F HN 0.177 nan 8.300 nan 0.000 0.476 642 Q N -0.534 119.312 119.800 0.076 0.000 2.096 642 Q HA -0.174 4.110 4.340 -0.092 0.000 0.204 642 Q C 2.316 178.235 176.000 -0.135 0.000 0.982 642 Q CA 1.946 57.727 55.803 -0.037 0.000 0.850 642 Q CB -0.441 28.268 28.738 -0.049 0.000 0.901 642 Q HN 0.244 nan 8.270 nan 0.000 0.422 643 S N 0.856 116.392 115.700 -0.274 0.000 2.423 643 S HA -0.110 4.305 4.470 -0.092 0.000 0.231 643 S C 0.886 175.372 174.600 -0.190 0.000 1.014 643 S CA 1.143 59.154 58.200 -0.315 0.000 0.965 643 S CB -0.044 62.822 63.200 -0.556 0.000 0.785 643 S HN 0.313 nan 8.310 nan 0.000 0.495 644 D N 0.309 120.610 120.400 -0.164 0.000 2.339 644 D HA 0.164 4.749 4.640 -0.092 0.000 0.217 644 D C 0.274 176.512 176.300 -0.103 0.000 1.050 644 D CA 0.172 54.091 54.000 -0.135 0.000 0.856 644 D CB -0.025 40.672 40.800 -0.171 0.000 0.922 644 D HN 0.051 nan 8.370 nan 0.000 0.518 645 K N -0.227 120.122 120.400 -0.085 0.000 3.150 645 K HA -0.137 4.127 4.320 -0.092 0.000 0.267 645 K C -1.243 175.333 176.600 -0.041 0.000 1.028 645 K CA 0.136 56.388 56.287 -0.059 0.000 0.753 645 K CB -1.438 31.026 32.500 -0.060 0.000 1.288 645 K HN -0.031 nan 8.250 nan 0.000 0.473 646 V N 1.649 121.556 119.914 -0.011 0.000 2.370 646 V HA 0.244 4.308 4.120 -0.092 0.000 0.283 646 V C 0.648 176.832 176.094 0.150 0.000 1.023 646 V CA -0.690 61.640 62.300 0.050 0.000 0.857 646 V CB 1.771 33.570 31.823 -0.040 0.000 0.985 646 V HN 0.370 nan 8.190 nan 0.000 0.443 647 T N 6.592 121.180 114.554 0.056 0.000 2.891 647 T HA 0.296 4.591 4.350 -0.092 0.000 0.296 647 T C -0.217 174.531 174.700 0.080 0.000 1.025 647 T CA 1.001 63.059 62.100 -0.070 0.000 1.149 647 T CB 0.063 68.761 68.868 -0.283 0.000 1.007 647 T HN 0.583 nan 8.240 nan 0.000 0.528 648 I N 2.191 122.754 120.570 -0.011 0.000 2.984 648 I HA 0.629 4.744 4.170 -0.092 0.000 0.303 648 I C -1.517 174.615 176.117 0.025 0.000 1.381 648 I CA -0.989 60.344 61.300 0.056 0.000 0.988 648 I CB 2.007 39.973 38.000 -0.056 0.000 1.307 648 I HN 0.451 nan 8.210 nan 0.000 0.460 649 V N 4.520 124.513 119.914 0.132 0.000 2.735 649 V HA 0.489 4.553 4.120 -0.092 0.000 0.310 649 V C -1.239 174.906 176.094 0.085 0.000 1.061 649 V CA -0.295 62.081 62.300 0.127 0.000 0.913 649 V CB 2.307 34.292 31.823 0.271 0.000 1.005 649 V HN 0.876 nan 8.190 nan 0.000 0.428 650 D N 3.440 123.869 120.400 0.049 0.000 2.348 650 D HA 0.228 4.813 4.640 -0.092 0.000 0.249 650 D C 1.246 177.544 176.300 -0.003 0.000 1.110 650 D CA 0.003 54.015 54.000 0.019 0.000 0.967 650 D CB 0.546 41.328 40.800 -0.030 0.000 1.139 650 D HN 0.729 nan 8.370 nan 0.000 0.466 651 H N 0.128 119.153 119.070 -0.075 0.000 2.456 651 H HA -0.153 4.347 4.556 -0.093 0.000 0.296 651 H C 0.951 176.180 175.328 -0.165 0.000 1.079 651 H CA 1.328 57.287 56.048 -0.148 0.000 1.322 651 H CB -0.576 29.046 29.762 -0.235 0.000 1.388 651 H HN 0.533 nan 8.280 nan 0.000 0.538 652 H N 0.631 119.508 119.070 -0.321 0.000 2.326 652 H HA -0.071 4.430 4.556 -0.092 0.000 0.301 652 H C 2.479 177.790 175.328 -0.028 0.000 1.081 652 H CA 1.476 57.435 56.048 -0.148 0.000 1.334 652 H CB -0.111 29.536 29.762 -0.191 0.000 1.385 652 H HN 0.408 nan 8.280 nan 0.000 0.504 653 S N 0.566 116.319 115.700 0.088 0.000 2.368 653 S HA -0.078 4.336 4.470 -0.092 0.000 0.224 653 S C 2.427 177.097 174.600 0.117 0.000 1.029 653 S CA 1.022 59.277 58.200 0.092 0.000 0.988 653 S CB -0.266 62.976 63.200 0.071 0.000 0.838 653 S HN 0.450 nan 8.310 nan 0.000 0.462 654 A N 0.922 123.813 122.820 0.117 0.000 1.902 654 A HA -0.079 4.186 4.320 -0.092 0.000 0.217 654 A C 2.466 180.149 177.584 0.165 0.000 1.181 654 A CA 2.388 54.516 52.037 0.151 0.000 0.623 654 A CB -1.564 17.518 19.000 0.138 0.000 0.818 654 A HN 0.789 nan 8.150 nan 0.000 0.443 655 T N -2.537 112.098 114.554 0.135 0.000 2.896 655 T HA -0.070 4.225 4.350 -0.092 0.000 0.263 655 T C 1.743 176.576 174.700 0.221 0.000 1.050 655 T CA 1.232 63.435 62.100 0.170 0.000 1.140 655 T CB -0.281 68.651 68.868 0.106 0.000 0.877 655 T HN 0.573 nan 8.240 nan 0.000 0.457 656 E N 1.151 121.453 120.200 0.171 0.000 2.077 656 E HA -0.143 4.151 4.350 -0.092 0.000 0.193 656 E C 2.283 178.976 176.600 0.155 0.000 0.989 656 E CA 1.252 57.743 56.400 0.151 0.000 0.800 656 E CB -0.210 29.561 29.700 0.118 0.000 0.746 656 E HN 0.518 nan 8.360 nan 0.000 0.452 657 S N 0.114 115.916 115.700 0.171 0.000 2.368 657 S HA -0.132 4.282 4.470 -0.092 0.000 0.224 657 S C 1.473 176.202 174.600 0.214 0.000 1.029 657 S CA 0.998 59.300 58.200 0.169 0.000 0.988 657 S CB -0.409 62.895 63.200 0.173 0.000 0.838 657 S HN 0.386 nan 8.310 nan 0.000 0.462 658 F N 2.312 122.333 119.950 0.118 0.000 2.171 658 F HA -0.089 4.383 4.527 -0.092 0.000 0.300 658 F C 1.795 177.692 175.800 0.162 0.000 1.090 658 F CA 0.966 59.056 58.000 0.150 0.000 1.293 658 F CB -0.218 38.852 39.000 0.117 0.000 1.013 658 F HN 0.106 nan 8.300 nan 0.000 0.486 659 I N 0.629 121.275 120.570 0.126 0.000 2.179 659 I HA -0.289 3.826 4.170 -0.092 0.000 0.242 659 I C 2.469 178.561 176.117 -0.043 0.000 1.088 659 I CA 1.413 62.724 61.300 0.019 0.000 1.357 659 I CB -1.298 36.770 38.000 0.113 0.000 1.051 659 I HN 0.203 nan 8.210 nan 0.000 0.409 660 K N -0.010 120.401 120.400 0.019 0.000 2.063 660 K HA -0.278 3.987 4.320 -0.092 0.000 0.208 660 K C 2.296 178.895 176.600 -0.003 0.000 1.048 660 K CA 1.766 58.064 56.287 0.017 0.000 0.928 660 K CB -0.245 32.286 32.500 0.052 0.000 0.713 660 K HN 0.288 nan 8.250 nan 0.000 0.442 661 H N 0.567 119.568 119.070 -0.115 0.000 2.290 661 H HA -0.091 4.410 4.556 -0.092 0.000 0.298 661 H C 2.101 177.287 175.328 -0.237 0.000 1.087 661 H CA 2.351 58.304 56.048 -0.159 0.000 1.291 661 H CB -0.160 29.503 29.762 -0.165 0.000 1.369 661 H HN 0.119 nan 8.280 nan 0.000 0.492 662 M N 0.133 119.427 119.600 -0.510 0.000 2.073 662 M HA -0.224 4.200 4.480 -0.092 0.000 0.258 662 M C 2.215 178.460 176.300 -0.091 0.000 1.070 662 M CA 2.301 57.379 55.300 -0.372 0.000 1.103 662 M CB -0.189 32.243 32.600 -0.279 0.000 1.321 662 M HN 0.462 nan 8.290 nan 0.000 0.405 663 E N -0.104 120.045 120.200 -0.085 0.000 2.097 663 E HA -0.216 4.079 4.350 -0.092 0.000 0.196 663 E C 1.674 178.261 176.600 -0.022 0.000 1.000 663 E CA 1.266 57.651 56.400 -0.024 0.000 0.804 663 E CB -0.307 29.370 29.700 -0.038 0.000 0.740 663 E HN 0.538 nan 8.360 nan 0.000 0.454 664 N N 0.841 119.492 118.700 -0.081 0.000 2.142 664 N HA -0.142 4.542 4.740 -0.092 0.000 0.186 664 N C 1.667 177.106 175.510 -0.117 0.000 1.023 664 N CA 0.901 53.908 53.050 -0.071 0.000 0.852 664 N CB -0.162 38.305 38.487 -0.034 0.000 0.998 664 N HN 0.187 nan 8.380 nan 0.000 0.424 665 E N 0.382 120.427 120.200 -0.258 0.000 2.077 665 E HA -0.136 4.158 4.350 -0.092 0.000 0.193 665 E C 1.931 178.378 176.600 -0.255 0.000 0.989 665 E CA 0.760 56.969 56.400 -0.318 0.000 0.800 665 E CB -0.475 28.912 29.700 -0.523 0.000 0.746 665 E HN 0.493 nan 8.360 nan 0.000 0.452 666 Y N 1.446 121.645 120.300 -0.170 0.000 2.181 666 Y HA -0.200 4.294 4.550 -0.092 0.000 0.288 666 Y C 2.671 178.512 175.900 -0.098 0.000 1.146 666 Y CA 1.994 60.025 58.100 -0.116 0.000 1.164 666 Y CB -0.161 38.240 38.460 -0.098 0.000 0.982 666 Y HN 0.090 nan 8.280 nan 0.000 0.515 667 R N -1.202 119.325 120.500 0.046 0.000 2.119 667 R HA -0.039 4.246 4.340 -0.092 0.000 0.222 667 R C 1.410 177.696 176.300 -0.023 0.000 1.088 667 R CA 1.715 57.821 56.100 0.011 0.000 0.984 667 R CB -0.983 29.323 30.300 0.009 0.000 0.884 667 R HN 0.297 nan 8.270 nan 0.000 0.447 668 C N -0.307 118.966 119.300 -0.045 0.000 2.926 668 C HA 0.410 4.814 4.460 -0.092 0.000 0.272 668 C C 1.926 176.876 174.990 -0.067 0.000 1.249 668 C CA -0.402 58.591 59.018 -0.042 0.000 1.691 668 C CB -0.378 27.352 27.740 -0.017 0.000 1.983 668 C HN 0.542 nan 8.230 nan 0.000 0.615 669 R N -0.206 120.226 120.500 -0.114 0.000 2.555 669 R HA 0.245 4.529 4.340 -0.092 0.000 0.312 669 R C 1.355 177.549 176.300 -0.177 0.000 0.938 669 R CA 0.887 56.902 56.100 -0.141 0.000 1.112 669 R CB 0.460 30.651 30.300 -0.181 0.000 1.535 669 R HN 0.350 nan 8.270 nan 0.000 0.525 670 G N 0.252 108.939 108.800 -0.188 0.000 2.148 670 G HA2 -0.187 3.718 3.960 -0.092 0.000 0.254 670 G HA3 -0.187 3.718 3.960 -0.092 0.000 0.254 670 G C 0.178 174.853 174.900 -0.374 0.000 0.981 670 G CA 0.315 45.288 45.100 -0.213 0.000 0.670 670 G HN 0.823 nan 8.290 nan 0.000 0.528 671 G N -2.510 105.900 108.800 -0.650 0.000 2.341 671 G HA2 0.523 4.428 3.960 -0.092 0.000 0.293 671 G HA3 0.523 4.428 3.960 -0.092 0.000 0.293 671 G C -0.873 173.537 174.900 -0.817 0.000 1.298 671 G CA 0.381 44.738 45.100 -1.238 0.000 0.868 671 G HN 1.864 nan 8.290 nan 0.000 0.540 672 C N 2.233 121.152 119.300 -0.633 0.000 2.982 672 C HA 0.664 5.069 4.460 -0.092 0.000 0.372 672 C C -2.519 172.366 174.990 -0.175 0.000 1.061 672 C CA -1.128 57.704 59.018 -0.311 0.000 1.309 672 C CB 0.819 28.398 27.740 -0.269 0.000 1.766 672 C HN 0.701 nan 8.230 nan 0.000 0.504 673 P HA 0.412 nan 4.420 nan 0.000 0.268 673 P C -0.630 176.567 177.300 -0.171 0.000 1.204 673 P CA 0.585 63.298 63.100 -0.645 0.000 0.768 673 P CB 1.129 32.248 31.700 -0.970 0.000 0.842 674 A N 2.289 125.087 122.820 -0.037 0.000 2.517 674 A HA 0.426 4.691 4.320 -0.092 0.000 0.297 674 A C -1.259 176.397 177.584 0.119 0.000 1.050 674 A CA -0.540 51.571 52.037 0.124 0.000 0.694 674 A CB 1.324 20.533 19.000 0.348 0.000 1.277 674 A HN 0.451 nan 8.150 nan 0.000 0.400 675 D N 1.854 122.316 120.400 0.103 0.000 2.454 675 D HA 0.168 4.753 4.640 -0.092 0.000 0.225 675 D C 0.753 177.205 176.300 0.253 0.000 1.081 675 D CA -0.524 53.572 54.000 0.159 0.000 0.864 675 D CB 0.373 41.220 40.800 0.078 0.000 1.040 675 D HN 0.586 nan 8.370 nan 0.000 0.517 676 W N 3.980 125.330 121.300 0.084 0.000 2.321 676 W HA -0.257 4.348 4.660 -0.092 0.000 0.306 676 W C 1.603 178.167 176.519 0.075 0.000 1.217 676 W CA 1.156 58.536 57.345 0.060 0.000 1.257 676 W CB 0.092 29.563 29.460 0.018 0.000 1.145 676 W HN 0.306 nan 8.180 nan 0.000 0.509 677 V N -0.382 119.845 119.914 0.521 0.000 2.380 677 V HA -0.327 3.738 4.120 -0.092 0.000 0.251 677 V C 1.571 177.766 176.094 0.168 0.000 1.063 677 V CA 2.183 64.722 62.300 0.397 0.000 1.055 677 V CB -0.940 31.131 31.823 0.412 0.000 0.657 677 V HN 0.315 nan 8.190 nan 0.000 0.455 678 W N -1.383 119.915 121.300 -0.004 0.000 2.630 678 W HA 0.214 4.817 4.660 -0.094 0.000 0.271 678 W C 2.220 178.649 176.519 -0.150 0.000 1.244 678 W CA 0.026 57.339 57.345 -0.054 0.000 1.353 678 W CB -0.141 29.310 29.460 -0.014 0.000 1.080 678 W HN 0.075 nan 8.180 nan 0.000 0.594 679 I N -0.102 120.460 120.570 -0.014 0.000 2.286 679 I HA -0.093 4.022 4.170 -0.092 0.000 0.245 679 I C 0.648 176.580 176.117 -0.309 0.000 1.104 679 I CA 0.854 62.017 61.300 -0.228 0.000 1.397 679 I CB -1.507 36.287 38.000 -0.344 0.000 1.072 679 I HN -0.406 nan 8.210 nan 0.000 0.417 680 V N 4.044 123.682 119.914 -0.460 0.000 2.479 680 V HA 0.064 4.129 4.120 -0.092 0.000 0.281 680 V C -1.894 174.021 176.094 -0.299 0.000 1.031 680 V CA -0.938 61.074 62.300 -0.481 0.000 1.038 680 V CB 0.148 31.416 31.823 -0.924 0.000 0.981 680 V HN 0.124 nan 8.190 nan 0.000 0.478 681 P HA 0.170 nan 4.420 nan 0.000 0.272 681 P C -2.006 175.159 177.300 -0.225 0.000 1.223 681 P CA -1.247 61.726 63.100 -0.211 0.000 0.784 681 P CB 0.104 31.680 31.700 -0.207 0.000 0.923 682 P HA 0.057 nan 4.420 nan 0.000 0.253 682 P C -0.159 177.023 177.300 -0.198 0.000 1.260 682 P CA 0.866 63.845 63.100 -0.201 0.000 0.800 682 P CB -0.016 31.563 31.700 -0.202 0.000 1.162 683 M N -4.298 115.146 119.600 -0.260 0.000 2.550 683 M HA 0.541 4.966 4.480 -0.092 0.000 0.292 683 M C -0.337 175.829 176.300 -0.225 0.000 1.221 683 M CA -0.584 54.575 55.300 -0.236 0.000 0.873 683 M CB 2.046 34.486 32.600 -0.267 0.000 1.727 683 M HN -0.345 nan 8.290 nan 0.000 0.459 684 S N 0.707 116.332 115.700 -0.126 0.000 3.587 684 S HA -0.178 4.236 4.470 -0.092 0.000 0.337 684 S C 1.113 175.662 174.600 -0.085 0.000 1.119 684 S CA 0.874 59.038 58.200 -0.061 0.000 0.976 684 S CB -2.017 61.217 63.200 0.057 0.000 0.922 684 S HN 1.234 nan 8.310 nan 0.000 0.503 685 G N 2.336 111.055 108.800 -0.134 0.000 2.681 685 G HA2 -0.364 3.541 3.960 -0.092 0.000 0.220 685 G HA3 -0.364 3.541 3.960 -0.092 0.000 0.220 685 G C 1.493 176.244 174.900 -0.248 0.000 1.210 685 G CA 1.759 46.787 45.100 -0.120 0.000 0.783 685 G HN 1.325 nan 8.290 nan 0.000 0.609 686 S N 0.755 116.016 115.700 -0.731 0.000 2.515 686 S HA 0.003 4.418 4.470 -0.092 0.000 0.231 686 S C 2.169 176.727 174.600 -0.069 0.000 0.987 686 S CA 1.131 58.800 58.200 -0.884 0.000 0.936 686 S CB -0.396 62.129 63.200 -1.126 0.000 0.766 686 S HN 0.796 nan 8.310 nan 0.000 0.528 687 I N 0.696 121.263 120.570 -0.005 0.000 3.793 687 I HA 0.242 4.357 4.170 -0.092 0.000 0.315 687 I C 0.509 176.752 176.117 0.209 0.000 1.275 687 I CA -0.227 61.151 61.300 0.130 0.000 1.214 687 I CB -0.522 37.554 38.000 0.127 0.000 1.018 687 I HN 0.203 nan 8.210 nan 0.000 0.439 688 T N -1.551 113.114 114.554 0.185 0.000 2.902 688 T HA 0.461 4.755 4.350 -0.092 0.000 0.283 688 T C -1.642 173.218 174.700 0.268 0.000 1.009 688 T CA -1.914 60.304 62.100 0.197 0.000 1.051 688 T CB 1.588 70.516 68.868 0.100 0.000 0.999 688 T HN -0.084 nan 8.240 nan 0.000 0.474 689 P HA -0.017 nan 4.420 nan 0.000 0.229 689 P C 1.729 179.223 177.300 0.323 0.000 1.160 689 P CA 0.558 63.834 63.100 0.292 0.000 0.777 689 P CB -0.318 31.506 31.700 0.207 0.000 0.814 690 V N -4.190 115.872 119.914 0.246 0.000 2.809 690 V HA -0.158 3.906 4.120 -0.092 0.000 0.256 690 V C 2.279 178.468 176.094 0.158 0.000 1.080 690 V CA 0.940 63.354 62.300 0.191 0.000 1.102 690 V CB -2.144 29.718 31.823 0.065 0.000 0.705 690 V HN -0.127 nan 8.190 nan 0.000 0.475 691 F N 1.868 121.837 119.950 0.031 0.000 2.126 691 F HA -0.173 4.298 4.527 -0.093 0.000 0.299 691 F C 2.456 178.413 175.800 0.261 0.000 1.096 691 F CA 2.308 60.337 58.000 0.049 0.000 1.255 691 F CB -0.264 38.672 39.000 -0.105 0.000 0.997 691 F HN 0.283 nan 8.300 nan 0.000 0.479 692 H N -1.180 118.181 119.070 0.484 0.000 2.539 692 H HA 0.098 4.599 4.556 -0.092 0.000 0.269 692 H C 0.265 175.820 175.328 0.378 0.000 0.980 692 H CA 0.139 56.430 56.048 0.406 0.000 1.152 692 H CB -0.070 29.932 29.762 0.400 0.000 1.407 692 H HN 0.229 nan 8.280 nan 0.000 0.564 693 Q N 2.112 122.184 119.800 0.453 0.000 2.360 693 Q HA 0.133 4.418 4.340 -0.092 0.000 0.254 693 Q C -0.566 175.664 176.000 0.382 0.000 0.975 693 Q CA -0.365 55.657 55.803 0.366 0.000 0.912 693 Q CB 0.587 29.517 28.738 0.319 0.000 1.212 693 Q HN 0.249 nan 8.270 nan 0.000 0.452 694 E N 3.540 123.914 120.200 0.290 0.000 2.413 694 E HA 0.183 4.477 4.350 -0.092 0.000 0.263 694 E C -0.495 176.240 176.600 0.225 0.000 1.015 694 E CA 0.465 56.992 56.400 0.213 0.000 0.916 694 E CB 0.700 30.507 29.700 0.178 0.000 0.947 694 E HN 0.594 nan 8.360 nan 0.000 0.440 695 M N 2.491 122.231 119.600 0.234 0.000 2.501 695 M HA 0.382 4.806 4.480 -0.092 0.000 0.293 695 M C -1.054 175.372 176.300 0.211 0.000 1.192 695 M CA -0.655 54.803 55.300 0.262 0.000 0.886 695 M CB 1.749 34.553 32.600 0.341 0.000 1.710 695 M HN 0.227 nan 8.290 nan 0.000 0.457 696 L N 2.007 123.375 121.223 0.242 0.000 2.307 696 L HA 0.508 4.792 4.340 -0.092 0.000 0.284 696 L C -0.311 176.689 176.870 0.217 0.000 1.023 696 L CA -0.395 54.594 54.840 0.250 0.000 0.810 696 L CB 1.385 43.644 42.059 0.332 0.000 1.231 696 L HN 0.711 nan 8.230 nan 0.000 0.423 697 N N 3.182 121.995 118.700 0.188 0.000 2.417 697 N HA 0.484 5.169 4.740 -0.092 0.000 0.274 697 N C -1.663 173.948 175.510 0.168 0.000 0.987 697 N CA -0.375 52.714 53.050 0.066 0.000 0.912 697 N CB 1.266 39.796 38.487 0.072 0.000 1.177 697 N HN 0.503 nan 8.380 nan 0.000 0.490 698 Y N 0.500 120.830 120.300 0.049 0.000 2.655 698 Y HA 0.546 5.041 4.550 -0.092 0.000 0.336 698 Y C -1.112 174.803 175.900 0.025 0.000 1.154 698 Y CA -1.322 56.804 58.100 0.043 0.000 1.055 698 Y CB 0.939 39.439 38.460 0.066 0.000 1.295 698 Y HN 0.123 nan 8.280 nan 0.000 0.465 699 R N 2.229 122.843 120.500 0.189 0.000 2.288 699 R HA 0.550 4.834 4.340 -0.092 0.000 0.326 699 R C -1.498 174.866 176.300 0.107 0.000 0.959 699 R CA -0.537 55.609 56.100 0.077 0.000 0.834 699 R CB 1.216 31.552 30.300 0.059 0.000 1.157 699 R HN 0.775 nan 8.270 nan 0.000 0.470 700 L N 1.020 122.276 121.223 0.055 0.000 2.334 700 L HA 0.489 4.773 4.340 -0.092 0.000 0.273 700 L C 0.683 177.562 176.870 0.015 0.000 1.013 700 L CA -0.678 54.198 54.840 0.060 0.000 0.816 700 L CB 2.093 44.186 42.059 0.057 0.000 1.278 700 L HN 0.367 nan 8.230 nan 0.000 0.431 701 T N 1.735 116.308 114.554 0.032 0.000 2.888 701 T HA 0.510 4.804 4.350 -0.092 0.000 0.284 701 T C -2.521 172.219 174.700 0.067 0.000 1.017 701 T CA -1.720 60.392 62.100 0.020 0.000 1.022 701 T CB 1.714 70.598 68.868 0.026 0.000 1.013 701 T HN 0.240 nan 8.240 nan 0.000 0.465 702 P HA 0.242 nan 4.420 nan 0.000 0.268 702 P C -1.173 176.035 177.300 -0.153 0.000 1.208 702 P CA -0.102 62.960 63.100 -0.062 0.000 0.777 702 P CB 0.478 32.137 31.700 -0.068 0.000 0.875 703 S N 0.359 115.911 115.700 -0.247 0.000 2.596 703 S HA 0.661 5.075 4.470 -0.092 0.000 0.270 703 S C -1.264 173.078 174.600 -0.430 0.000 1.155 703 S CA -0.852 57.179 58.200 -0.281 0.000 0.827 703 S CB 0.688 63.811 63.200 -0.129 0.000 1.130 703 S HN 0.114 nan 8.310 nan 0.000 0.467 704 F N 1.268 121.136 119.950 -0.137 0.000 2.404 704 F HA 0.650 5.121 4.527 -0.093 0.000 0.339 704 F C 0.926 176.602 175.800 -0.206 0.000 1.105 704 F CA -0.259 57.646 58.000 -0.159 0.000 1.087 704 F CB 1.270 40.140 39.000 -0.217 0.000 1.143 704 F HN 0.494 nan 8.300 nan 0.000 0.491 705 E N 1.762 121.954 120.200 -0.013 0.000 2.343 705 E HA 0.266 4.560 4.350 -0.092 0.000 0.270 705 E C -1.307 175.198 176.600 -0.159 0.000 0.895 705 E CA -0.908 55.417 56.400 -0.125 0.000 0.767 705 E CB 2.109 31.791 29.700 -0.030 0.000 1.248 705 E HN 0.443 nan 8.360 nan 0.000 0.440 706 Y N 0.897 121.210 120.300 0.021 0.000 2.299 706 Y HA 0.175 4.669 4.550 -0.094 0.000 0.335 706 Y C 1.072 176.961 175.900 -0.018 0.000 1.287 706 Y CA -0.016 58.083 58.100 -0.001 0.000 1.424 706 Y CB 0.739 39.187 38.460 -0.020 0.000 1.326 706 Y HN 0.289 nan 8.280 nan 0.000 0.567 707 Q N -0.100 119.778 119.800 0.131 0.000 2.435 707 Q HA 0.542 4.826 4.340 -0.092 0.000 0.282 707 Q C -3.154 172.808 176.000 -0.063 0.000 1.020 707 Q CA -2.486 53.328 55.803 0.017 0.000 0.820 707 Q CB 1.563 30.297 28.738 -0.007 0.000 1.436 707 Q HN 0.278 nan 8.270 nan 0.000 0.395 708 P HA 0.059 nan 4.420 nan 0.000 0.266 708 P C -0.843 176.241 177.300 -0.361 0.000 1.195 708 P CA 0.072 63.046 63.100 -0.210 0.000 0.768 708 P CB 0.326 31.911 31.700 -0.192 0.000 0.838 709 D N 4.134 124.213 120.400 -0.536 0.000 2.525 709 D HA -0.055 4.530 4.640 -0.092 0.000 0.235 709 D C -1.085 174.558 176.300 -1.097 0.000 1.137 709 D CA -0.732 52.671 54.000 -0.996 0.000 0.868 709 D CB 0.282 40.145 40.800 -1.561 0.000 1.180 709 D HN 0.283 nan 8.370 nan 0.000 0.465 710 P HA -0.093 nan 4.420 nan 0.000 0.222 710 P C 1.303 178.092 177.300 -0.852 0.000 1.153 710 P CA 0.866 63.398 63.100 -0.946 0.000 0.798 710 P CB -0.123 30.832 31.700 -1.243 0.000 0.796 711 W N 0.457 121.278 121.300 -0.798 0.000 2.611 711 W HA 0.089 4.690 4.660 -0.098 0.000 0.251 711 W C 1.295 177.788 176.519 -0.044 0.000 1.265 711 W CA 0.274 57.406 57.345 -0.354 0.000 1.295 711 W CB -2.033 27.369 29.460 -0.095 0.000 1.129 711 W HN -0.169 nan 8.180 nan 0.000 0.630 712 N N 0.575 119.120 118.700 -0.259 0.000 2.376 712 N HA -0.064 4.620 4.740 -0.092 0.000 0.177 712 N C 1.416 176.887 175.510 -0.065 0.000 1.024 712 N CA 2.101 55.090 53.050 -0.101 0.000 0.893 712 N CB -0.517 37.840 38.487 -0.215 0.000 0.980 712 N HN 0.325 nan 8.380 nan 0.000 0.439 713 T N -1.432 113.046 114.554 -0.127 0.000 3.004 713 T HA -0.025 4.269 4.350 -0.092 0.000 0.243 713 T C 0.832 175.517 174.700 -0.025 0.000 1.020 713 T CA 0.117 62.169 62.100 -0.079 0.000 1.145 713 T CB -0.459 68.340 68.868 -0.115 0.000 0.876 713 T HN 0.217 nan 8.240 nan 0.000 0.449 714 H N 3.245 122.242 119.070 -0.121 0.000 3.004 714 H HA 0.354 4.857 4.556 -0.087 0.000 0.316 714 H C -0.230 175.024 175.328 -0.124 0.000 1.014 714 H CA -0.606 55.361 56.048 -0.134 0.000 1.454 714 H CB 0.270 29.947 29.762 -0.140 0.000 1.472 714 H HN 0.159 nan 8.280 nan 0.000 0.571 715 V N 3.680 123.202 119.914 -0.653 0.000 2.407 715 V HA 0.281 4.345 4.120 -0.092 0.000 0.278 715 V C -0.011 175.660 176.094 -0.706 0.000 1.037 715 V CA -1.114 60.925 62.300 -0.436 0.000 0.900 715 V CB 0.164 31.876 31.823 -0.185 0.000 0.983 715 V HN 0.671 nan 8.190 nan 0.000 0.459 716 W N 0.000 121.154 121.300 -0.243 0.000 2.388 716 W HA 0.000 4.599 4.660 -0.101 0.000 0.303 716 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 716 W CB 0.000 29.505 29.460 0.075 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535