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 3n2r_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 0.000 175.931 176.300 -0.614 0.000 0.893 299 R CA 0.000 55.832 56.100 -0.447 0.000 0.921 299 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 300 F N 2.981 122.988 119.950 0.095 0.000 2.529 300 F HA 0.542 5.071 4.527 0.004 0.000 0.320 300 F C -0.330 175.527 175.800 0.094 0.000 1.118 300 F CA -0.787 57.279 58.000 0.110 0.000 0.915 300 F CB 1.815 40.849 39.000 0.056 0.000 1.161 300 F HN 0.048 nan 8.300 nan 0.000 0.445 301 L N 3.897 125.274 121.223 0.258 0.000 2.341 301 L HA 0.516 4.858 4.340 0.004 0.000 0.278 301 L C -0.579 176.380 176.870 0.149 0.000 1.005 301 L CA -0.876 54.026 54.840 0.103 0.000 0.818 301 L CB 2.006 43.996 42.059 -0.115 0.000 1.259 301 L HN 0.571 nan 8.230 nan 0.000 0.418 302 K N 2.947 123.410 120.400 0.104 0.000 2.130 302 K HA 0.607 4.930 4.320 0.004 0.000 0.268 302 K C -0.752 175.890 176.600 0.070 0.000 0.983 302 K CA -0.688 55.649 56.287 0.083 0.000 0.893 302 K CB 2.337 34.857 32.500 0.035 0.000 1.066 302 K HN 0.401 nan 8.250 nan 0.000 0.450 303 V N -0.704 119.239 119.914 0.047 0.000 2.628 303 V HA 0.559 4.682 4.120 0.004 0.000 0.306 303 V C -0.638 175.420 176.094 -0.059 0.000 1.045 303 V CA -0.981 61.335 62.300 0.027 0.000 0.905 303 V CB 1.591 33.447 31.823 0.055 0.000 0.997 303 V HN 0.776 nan 8.190 nan 0.000 0.436 304 K N 3.067 123.436 120.400 -0.052 0.000 2.259 304 K HA 0.436 4.759 4.320 0.004 0.000 0.252 304 K C -0.816 175.707 176.600 -0.128 0.000 0.936 304 K CA -0.676 55.489 56.287 -0.204 0.000 0.810 304 K CB 1.747 33.978 32.500 -0.448 0.000 1.143 304 K HN 0.903 nan 8.250 nan 0.000 0.427 305 N N 3.932 122.546 118.700 -0.143 0.000 2.422 305 N HA 0.087 4.829 4.740 0.004 0.000 0.266 305 N C -0.308 175.168 175.510 -0.056 0.000 1.007 305 N CA -0.267 52.791 53.050 0.013 0.000 0.941 305 N CB 0.494 39.003 38.487 0.035 0.000 1.115 305 N HN 0.676 nan 8.380 nan 0.000 0.492 306 W N 1.993 123.370 121.300 0.128 0.000 3.047 306 W HA 0.153 4.815 4.660 0.003 0.000 0.250 306 W C 2.013 178.587 176.519 0.091 0.000 1.314 306 W CA -0.195 57.220 57.345 0.116 0.000 1.540 306 W CB 0.374 29.925 29.460 0.152 0.000 1.127 306 W HN 0.652 nan 8.180 nan 0.000 0.679 307 E N -0.245 120.092 120.200 0.229 0.000 2.166 307 E HA -0.107 4.245 4.350 0.004 0.000 0.192 307 E C 1.834 178.449 176.600 0.024 0.000 0.967 307 E CA 1.695 58.129 56.400 0.057 0.000 0.840 307 E CB 0.162 29.822 29.700 -0.066 0.000 0.795 307 E HN 0.222 nan 8.360 nan 0.000 0.470 308 T N -2.746 111.818 114.554 0.017 0.000 3.001 308 T HA 0.112 4.464 4.350 0.004 0.000 0.251 308 T C 0.293 174.962 174.700 -0.052 0.000 1.040 308 T CA 0.418 62.509 62.100 -0.016 0.000 0.985 308 T CB 0.285 69.145 68.868 -0.012 0.000 1.011 308 T HN -0.008 nan 8.240 nan 0.000 0.509 309 D N 0.288 120.633 120.400 -0.092 0.000 3.059 309 D HA -0.125 4.517 4.640 0.004 0.000 0.213 309 D C -0.124 176.083 176.300 -0.155 0.000 1.144 309 D CA 0.565 54.466 54.000 -0.164 0.000 0.975 309 D CB -2.051 38.669 40.800 -0.133 0.000 1.125 309 D HN 0.462 nan 8.370 nan 0.000 0.412 310 V N 0.820 120.662 119.914 -0.119 0.000 2.540 310 V HA 0.136 4.259 4.120 0.004 0.000 0.297 310 V C 0.925 176.928 176.094 -0.152 0.000 1.024 310 V CA 0.007 62.238 62.300 -0.116 0.000 1.105 310 V CB 1.407 33.175 31.823 -0.092 0.000 0.938 310 V HN -0.029 nan 8.190 nan 0.000 0.482 311 V N 7.161 126.987 119.914 -0.146 0.000 2.459 311 V HA 0.531 4.654 4.120 0.004 0.000 0.295 311 V C -0.090 175.921 176.094 -0.140 0.000 1.029 311 V CA -0.517 61.693 62.300 -0.149 0.000 0.874 311 V CB 1.651 33.394 31.823 -0.133 0.000 0.985 311 V HN 0.631 nan 8.190 nan 0.000 0.438 312 L N 3.220 124.339 121.223 -0.173 0.000 2.333 312 L HA 0.707 5.049 4.340 0.004 0.000 0.269 312 L C -0.078 176.808 176.870 0.028 0.000 1.010 312 L CA -0.450 54.278 54.840 -0.188 0.000 0.818 312 L CB 2.487 44.137 42.059 -0.682 0.000 1.306 312 L HN 0.524 nan 8.230 nan 0.000 0.430 313 T N 0.139 114.816 114.554 0.205 0.000 2.786 313 T HA 0.215 4.568 4.350 0.004 0.000 0.283 313 T C -0.917 174.020 174.700 0.396 0.000 0.992 313 T CA -0.445 61.812 62.100 0.261 0.000 0.954 313 T CB 1.240 70.191 68.868 0.138 0.000 0.934 313 T HN 0.434 nan 8.240 nan 0.000 0.440 314 D N 2.332 122.959 120.400 0.378 0.000 2.280 314 D HA 0.242 4.884 4.640 0.004 0.000 0.236 314 D C 0.841 177.306 176.300 0.276 0.000 1.082 314 D CA -0.346 53.807 54.000 0.255 0.000 0.834 314 D CB 1.627 42.583 40.800 0.260 0.000 1.100 314 D HN 0.612 nan 8.370 nan 0.000 0.486 315 T N 1.024 115.641 114.554 0.104 0.000 2.971 315 T HA -0.023 4.330 4.350 0.004 0.000 0.252 315 T C 1.810 176.347 174.700 -0.272 0.000 1.022 315 T CA -0.252 61.802 62.100 -0.077 0.000 0.980 315 T CB 0.137 68.994 68.868 -0.018 0.000 1.044 315 T HN 0.249 nan 8.240 nan 0.000 0.501 316 L N 3.066 124.188 121.223 -0.169 0.000 2.191 316 L HA -0.058 4.285 4.340 0.004 0.000 0.212 316 L C 2.575 179.237 176.870 -0.348 0.000 1.103 316 L CA 1.756 56.489 54.840 -0.178 0.000 0.769 316 L CB -0.876 41.155 42.059 -0.047 0.000 0.908 316 L HN 0.570 nan 8.230 nan 0.000 0.438 317 H N -0.993 117.710 119.070 -0.611 0.000 2.489 317 H HA -0.167 4.391 4.556 0.004 0.000 0.295 317 H C 1.884 176.908 175.328 -0.506 0.000 1.082 317 H CA 1.588 56.997 56.048 -1.064 0.000 1.295 317 H CB -0.718 28.432 29.762 -1.020 0.000 1.380 317 H HN 0.450 nan 8.280 nan 0.000 0.548 318 L N 0.510 121.209 121.223 -0.873 0.000 2.265 318 L HA -0.107 4.236 4.340 0.004 0.000 0.215 318 L C 2.034 178.733 176.870 -0.285 0.000 1.117 318 L CA 0.991 55.509 54.840 -0.537 0.000 0.782 318 L CB -0.232 41.518 42.059 -0.515 0.000 0.914 318 L HN 0.107 nan 8.230 nan 0.000 0.441 319 K N -0.278 119.977 120.400 -0.242 0.000 2.444 319 K HA 0.112 4.434 4.320 0.004 0.000 0.193 319 K C 0.841 177.401 176.600 -0.066 0.000 1.024 319 K CA 0.095 56.306 56.287 -0.125 0.000 1.077 319 K CB 0.198 32.643 32.500 -0.091 0.000 0.833 319 K HN 0.097 nan 8.250 nan 0.000 0.517 320 S N 1.176 116.826 115.700 -0.083 0.000 2.548 320 S HA 0.136 4.608 4.470 0.004 0.000 0.277 320 S C 1.123 175.720 174.600 -0.004 0.000 1.315 320 S CA -0.023 58.179 58.200 0.004 0.000 1.050 320 S CB 0.779 64.004 63.200 0.041 0.000 0.918 320 S HN 0.429 nan 8.310 nan 0.000 0.497 321 T N 3.202 117.767 114.554 0.017 0.000 3.075 321 T HA 0.316 4.668 4.350 0.004 0.000 0.251 321 T C 0.820 175.533 174.700 0.021 0.000 0.979 321 T CA -0.324 61.782 62.100 0.011 0.000 1.033 321 T CB -0.543 68.329 68.868 0.007 0.000 1.104 321 T HN 0.504 nan 8.240 nan 0.000 0.473 322 L N 1.966 123.206 121.223 0.028 0.000 2.492 322 L HA 0.281 4.623 4.340 0.004 0.000 0.280 322 L C 0.476 177.368 176.870 0.036 0.000 1.240 322 L CA 0.123 54.980 54.840 0.028 0.000 0.831 322 L CB 0.158 42.230 42.059 0.023 0.000 1.100 322 L HN 0.357 nan 8.230 nan 0.000 0.505 323 E N -0.393 119.825 120.200 0.031 0.000 2.248 323 E HA 0.140 4.493 4.350 0.004 0.000 0.272 323 E C 0.516 177.139 176.600 0.039 0.000 1.008 323 E CA -0.106 56.315 56.400 0.035 0.000 0.856 323 E CB 1.556 31.274 29.700 0.030 0.000 1.120 323 E HN 0.698 nan 8.360 nan 0.000 0.397 324 T N -1.108 113.472 114.554 0.045 0.000 3.035 324 T HA 0.197 4.550 4.350 0.004 0.000 0.259 324 T C 1.383 176.108 174.700 0.042 0.000 1.078 324 T CA 0.516 62.644 62.100 0.046 0.000 1.132 324 T CB 0.201 69.103 68.868 0.056 0.000 0.900 324 T HN 0.757 nan 8.240 nan 0.000 0.480 325 G N 0.414 109.238 108.800 0.041 0.000 2.284 325 G HA2 -0.228 3.734 3.960 0.004 0.000 0.216 325 G HA3 -0.228 3.734 3.960 0.004 0.000 0.216 325 G C 0.355 175.280 174.900 0.041 0.000 1.009 325 G CA -0.250 44.875 45.100 0.041 0.000 0.625 325 G HN 0.752 nan 8.290 nan 0.000 0.501 326 C N 1.847 121.171 119.300 0.040 0.000 2.580 326 C HA 0.822 5.285 4.460 0.004 0.000 0.371 326 C C 1.173 176.184 174.990 0.034 0.000 1.308 326 C CA 0.691 59.730 59.018 0.036 0.000 2.428 326 C CB 0.816 28.574 27.740 0.031 0.000 2.529 326 C HN 1.056 nan 8.230 nan 0.000 0.657 327 T N -1.508 113.067 114.554 0.034 0.000 2.669 327 T HA 0.373 4.726 4.350 0.004 0.000 0.283 327 T C 0.395 175.089 174.700 -0.010 0.000 1.019 327 T CA -0.411 61.708 62.100 0.031 0.000 1.039 327 T CB 0.878 69.790 68.868 0.074 0.000 1.374 327 T HN 0.496 nan 8.240 nan 0.000 0.523 328 E N -0.430 119.734 120.200 -0.061 0.000 2.333 328 E HA -0.010 4.342 4.350 0.004 0.000 0.198 328 E C 1.161 177.556 176.600 -0.342 0.000 1.007 328 E CA 1.352 57.620 56.400 -0.220 0.000 0.845 328 E CB -0.263 29.241 29.700 -0.326 0.000 0.766 328 E HN 0.739 nan 8.360 nan 0.000 0.507 329 H N -1.796 117.277 119.070 0.005 0.000 2.874 329 H HA 0.432 4.990 4.556 0.004 0.000 0.264 329 H C -0.264 175.067 175.328 0.004 0.000 1.007 329 H CA -0.080 55.970 56.048 0.004 0.000 1.207 329 H CB 1.278 31.043 29.762 0.005 0.000 1.487 329 H HN -0.027 nan 8.280 nan 0.000 0.505 330 I N 0.302 120.926 120.570 0.090 0.000 2.680 330 I HA 0.222 4.395 4.170 0.004 0.000 0.291 330 I C -1.428 174.710 176.117 0.036 0.000 1.244 330 I CA -0.927 60.409 61.300 0.060 0.000 1.042 330 I CB 1.529 39.568 38.000 0.065 0.000 1.277 330 I HN 0.092 nan 8.210 nan 0.000 0.423 331 C N 7.912 127.227 119.300 0.025 0.000 2.273 331 C HA 0.521 4.984 4.460 0.004 0.000 0.328 331 C C 0.876 175.884 174.990 0.031 0.000 1.275 331 C CA -0.541 58.490 59.018 0.021 0.000 1.704 331 C CB 0.394 28.137 27.740 0.005 0.000 2.326 331 C HN 0.810 nan 8.230 nan 0.000 0.517 332 M N 4.829 124.452 119.600 0.039 0.000 2.549 332 M HA 0.182 4.664 4.480 0.004 0.000 0.273 332 M C 1.798 178.136 176.300 0.062 0.000 1.213 332 M CA 0.120 55.450 55.300 0.049 0.000 0.976 332 M CB -0.219 32.410 32.600 0.050 0.000 1.457 332 M HN 0.999 nan 8.290 nan 0.000 0.485 333 G N 1.216 110.052 108.800 0.059 0.000 2.501 333 G HA2 -0.184 3.779 3.960 0.004 0.000 0.220 333 G HA3 -0.184 3.779 3.960 0.004 0.000 0.220 333 G C 1.399 176.370 174.900 0.119 0.000 1.114 333 G CA 1.321 46.470 45.100 0.081 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.559 334 S N -0.397 115.367 115.700 0.108 0.000 2.557 334 S HA 0.367 4.839 4.470 0.004 0.000 0.223 334 S C 0.605 175.288 174.600 0.139 0.000 0.969 334 S CA -0.634 57.649 58.200 0.138 0.000 0.927 334 S CB 0.187 63.451 63.200 0.105 0.000 0.806 334 S HN 0.008 nan 8.310 nan 0.000 0.489 335 I N 2.495 123.137 120.570 0.119 0.000 2.471 335 I HA 0.226 4.399 4.170 0.004 0.000 0.286 335 I C 1.430 177.636 176.117 0.147 0.000 1.079 335 I CA -0.102 61.264 61.300 0.110 0.000 1.398 335 I CB 0.603 38.651 38.000 0.081 0.000 1.403 335 I HN 0.307 nan 8.210 nan 0.000 0.530 336 M N 6.953 126.646 119.600 0.155 0.000 2.099 336 M HA -0.019 4.463 4.480 0.004 0.000 0.262 336 M C 0.346 176.727 176.300 0.135 0.000 1.067 336 M CA 2.032 57.452 55.300 0.200 0.000 1.124 336 M CB 0.159 32.857 32.600 0.164 0.000 1.353 336 M HN 0.471 nan 8.290 nan 0.000 0.410 337 L N 1.315 122.583 121.223 0.075 0.000 2.445 337 L HA 0.444 4.786 4.340 0.004 0.000 0.252 337 L C -2.183 174.732 176.870 0.076 0.000 1.105 337 L CA -1.877 53.007 54.840 0.073 0.000 0.943 337 L CB -0.097 41.956 42.059 -0.010 0.000 1.277 337 L HN 0.124 nan 8.230 nan 0.000 0.465 349 R N 3.291 123.792 120.500 0.001 0.000 2.536 349 R HA 0.707 5.050 4.340 0.004 0.000 0.279 349 R C 0.108 176.421 176.300 0.021 0.000 1.001 349 R CA -0.357 55.750 56.100 0.011 0.000 1.027 349 R CB 1.795 32.103 30.300 0.013 0.000 1.096 349 R HN 0.765 nan 8.270 nan 0.000 0.502 350 T N 1.945 116.515 114.554 0.026 0.000 2.898 350 T HA 0.062 4.414 4.350 0.004 0.000 0.301 350 T C 1.301 176.028 174.700 0.045 0.000 1.049 350 T CA -0.429 61.689 62.100 0.030 0.000 1.095 350 T CB 0.947 69.831 68.868 0.028 0.000 0.976 350 T HN 0.429 nan 8.240 nan 0.000 0.539 351 K N 0.955 121.382 120.400 0.045 0.000 2.074 351 K HA -0.223 4.100 4.320 0.004 0.000 0.209 351 K C 2.004 178.648 176.600 0.073 0.000 1.048 351 K CA 1.966 58.289 56.287 0.059 0.000 0.926 351 K CB -0.221 32.302 32.500 0.038 0.000 0.713 351 K HN 0.719 nan 8.250 nan 0.000 0.444 352 D N 1.192 121.624 120.400 0.054 0.000 2.127 352 D HA -0.238 4.405 4.640 0.004 0.000 0.190 352 D C 2.007 178.350 176.300 0.072 0.000 1.000 352 D CA 2.075 56.109 54.000 0.057 0.000 0.839 352 D CB -0.006 40.817 40.800 0.038 0.000 0.955 352 D HN 0.349 nan 8.370 nan 0.000 0.446 353 Q N -0.732 119.103 119.800 0.059 0.000 2.378 353 Q HA -0.051 4.291 4.340 0.004 0.000 0.205 353 Q C 2.131 178.171 176.000 0.066 0.000 0.954 353 Q CA 0.396 56.231 55.803 0.054 0.000 0.901 353 Q CB -0.131 28.629 28.738 0.037 0.000 0.981 353 Q HN 0.369 nan 8.270 nan 0.000 0.483 354 L N 0.134 121.412 121.223 0.091 0.000 2.068 354 L HA 0.045 4.387 4.340 0.004 0.000 0.204 354 L C 2.077 179.024 176.870 0.127 0.000 1.076 354 L CA 1.310 56.219 54.840 0.116 0.000 0.753 354 L CB -0.610 41.533 42.059 0.140 0.000 0.910 354 L HN 0.162 nan 8.230 nan 0.000 0.439 355 F N 1.493 121.449 119.950 0.009 0.000 2.134 355 F HA -0.074 4.456 4.527 0.004 0.000 0.299 355 F C -0.607 175.188 175.800 -0.008 0.000 1.097 355 F CA 1.263 59.247 58.000 -0.027 0.000 1.264 355 F CB -1.577 37.397 39.000 -0.043 0.000 1.001 355 F HN 0.158 nan 8.300 nan 0.000 0.479 356 P HA -0.182 nan 4.420 nan 0.000 0.216 356 P C 2.107 179.329 177.300 -0.131 0.000 1.150 356 P CA 1.699 64.720 63.100 -0.131 0.000 0.837 356 P CB -0.204 31.492 31.700 -0.006 0.000 0.786 357 L N -1.060 120.129 121.223 -0.057 0.000 2.093 357 L HA -0.105 4.237 4.340 0.004 0.000 0.208 357 L C 2.614 179.497 176.870 0.021 0.000 1.085 357 L CA 1.444 56.286 54.840 0.003 0.000 0.755 357 L CB -1.182 40.900 42.059 0.037 0.000 0.904 357 L HN -0.069 nan 8.230 nan 0.000 0.435 358 A N 0.305 123.086 122.820 -0.065 0.000 1.877 358 A HA -0.255 4.068 4.320 0.004 0.000 0.216 358 A C 2.396 179.885 177.584 -0.159 0.000 1.186 358 A CA 1.986 53.967 52.037 -0.093 0.000 0.620 358 A CB -0.465 18.280 19.000 -0.425 0.000 0.822 358 A HN 0.313 nan 8.150 nan 0.000 0.443 359 K N -0.291 119.822 120.400 -0.478 0.000 2.032 359 K HA -0.232 4.090 4.320 0.004 0.000 0.209 359 K C 2.135 178.674 176.600 -0.101 0.000 1.048 359 K CA 1.811 57.849 56.287 -0.414 0.000 0.927 359 K CB -0.225 31.896 32.500 -0.632 0.000 0.712 359 K HN 0.607 nan 8.250 nan 0.000 0.441 360 E N -0.322 119.849 120.200 -0.049 0.000 2.058 360 E HA -0.226 4.126 4.350 0.004 0.000 0.194 360 E C 1.932 178.597 176.600 0.108 0.000 0.997 360 E CA 1.372 57.798 56.400 0.043 0.000 0.801 360 E CB -0.213 29.513 29.700 0.043 0.000 0.746 360 E HN 0.385 nan 8.360 nan 0.000 0.450 361 F N 1.351 121.315 119.950 0.023 0.000 2.102 361 F HA -0.162 4.367 4.527 0.004 0.000 0.298 361 F C 1.984 177.846 175.800 0.103 0.000 1.105 361 F CA 1.358 59.404 58.000 0.076 0.000 1.239 361 F CB -0.303 38.754 39.000 0.096 0.000 0.991 361 F HN -0.018 nan 8.300 nan 0.000 0.474 362 L N -0.024 121.162 121.223 -0.060 0.000 2.093 362 L HA -0.204 4.139 4.340 0.004 0.000 0.208 362 L C 2.153 179.046 176.870 0.038 0.000 1.085 362 L CA 1.353 56.176 54.840 -0.028 0.000 0.755 362 L CB -0.908 41.248 42.059 0.163 0.000 0.904 362 L HN 0.084 nan 8.230 nan 0.000 0.435 363 D N -0.087 120.377 120.400 0.108 0.000 2.123 363 D HA -0.204 4.438 4.640 0.004 0.000 0.196 363 D C 2.304 178.640 176.300 0.060 0.000 0.992 363 D CA 1.174 55.297 54.000 0.205 0.000 0.833 363 D CB -0.147 40.862 40.800 0.349 0.000 0.954 363 D HN 0.395 nan 8.370 nan 0.000 0.455 364 Q N -0.846 118.916 119.800 -0.063 0.000 2.046 364 Q HA -0.177 4.166 4.340 0.004 0.000 0.200 364 Q C 2.049 177.838 176.000 -0.351 0.000 0.975 364 Q CA 1.031 56.755 55.803 -0.132 0.000 0.836 364 Q CB -0.250 28.459 28.738 -0.049 0.000 0.896 364 Q HN 0.375 nan 8.270 nan 0.000 0.428 365 Y N 0.058 119.889 120.300 -0.782 0.000 2.114 365 Y HA -0.308 4.244 4.550 0.004 0.000 0.284 365 Y C 1.732 177.156 175.900 -0.794 0.000 1.143 365 Y CA 1.620 59.000 58.100 -1.200 0.000 1.135 365 Y CB -0.465 37.238 38.460 -1.263 0.000 0.980 365 Y HN 0.089 nan 8.280 nan 0.000 0.499 366 Y N -0.238 119.666 120.300 -0.660 0.000 2.224 366 Y HA -0.218 4.335 4.550 0.004 0.000 0.289 366 Y C 2.817 178.470 175.900 -0.411 0.000 1.146 366 Y CA 1.751 59.454 58.100 -0.661 0.000 1.182 366 Y CB -0.682 37.226 38.460 -0.919 0.000 0.983 366 Y HN 0.082 nan 8.280 nan 0.000 0.524 367 S N -0.427 115.207 115.700 -0.110 0.000 2.359 367 S HA -0.261 4.211 4.470 0.004 0.000 0.224 367 S C 2.291 176.784 174.600 -0.178 0.000 1.035 367 S CA 1.611 59.760 58.200 -0.085 0.000 1.018 367 S CB -0.741 62.388 63.200 -0.119 0.000 0.876 367 S HN 0.662 nan 8.310 nan 0.000 0.448 368 S N 2.373 117.903 115.700 -0.282 0.000 2.399 368 S HA -0.082 4.391 4.470 0.004 0.000 0.231 368 S C 1.623 176.076 174.600 -0.245 0.000 1.022 368 S CA 1.191 59.266 58.200 -0.209 0.000 0.983 368 S CB -0.850 62.265 63.200 -0.141 0.000 0.803 368 S HN 0.734 nan 8.310 nan 0.000 0.480 369 I N -2.537 117.774 120.570 -0.430 0.000 3.855 369 I HA 0.354 4.527 4.170 0.004 0.000 0.327 369 I C -0.357 175.639 176.117 -0.200 0.000 1.359 369 I CA -0.531 60.557 61.300 -0.354 0.000 1.142 369 I CB -0.246 37.419 38.000 -0.558 0.000 1.041 369 I HN -0.102 nan 8.210 nan 0.000 0.403 370 K N 1.789 122.106 120.400 -0.138 0.000 3.077 370 K HA -0.172 4.150 4.320 0.004 0.000 0.264 370 K C -0.083 176.509 176.600 -0.015 0.000 1.008 370 K CA 0.483 56.737 56.287 -0.054 0.000 0.740 370 K CB -1.687 30.790 32.500 -0.039 0.000 1.273 370 K HN 0.579 nan 8.250 nan 0.000 0.477 371 R N -0.145 120.356 120.500 0.001 0.000 2.642 371 R HA 0.185 4.528 4.340 0.004 0.000 0.435 371 R C 0.008 176.387 176.300 0.132 0.000 1.046 371 R CA -0.530 55.620 56.100 0.083 0.000 1.103 371 R CB -0.083 30.298 30.300 0.136 0.000 1.425 371 R HN 0.184 nan 8.270 nan 0.000 0.586 372 F N 1.446 121.385 119.950 -0.019 0.000 2.578 372 F HA 0.243 4.772 4.527 0.004 0.000 0.381 372 F C 1.437 177.319 175.800 0.137 0.000 1.069 372 F CA 1.775 59.787 58.000 0.020 0.000 1.231 372 F CB 0.656 39.644 39.000 -0.019 0.000 1.086 372 F HN 0.561 nan 8.300 nan 0.000 0.564 373 G N 3.192 111.880 108.800 -0.186 0.000 2.159 373 G HA2 -0.290 3.672 3.960 0.004 0.000 0.256 373 G HA3 -0.290 3.672 3.960 0.004 0.000 0.256 373 G C 0.294 175.120 174.900 -0.123 0.000 0.977 373 G CA 0.296 45.241 45.100 -0.258 0.000 0.652 373 G HN 1.160 nan 8.290 nan 0.000 0.531 374 S N -0.519 115.152 115.700 -0.048 0.000 2.600 374 S HA 0.456 4.928 4.470 0.004 0.000 0.265 374 S C 1.422 175.963 174.600 -0.098 0.000 1.325 374 S CA 0.598 58.774 58.200 -0.040 0.000 1.002 374 S CB 1.657 64.868 63.200 0.018 0.000 0.921 374 S HN 0.428 nan 8.310 nan 0.000 0.554 375 K N 0.752 121.111 120.400 -0.069 0.000 2.074 375 K HA -0.202 4.121 4.320 0.004 0.000 0.209 375 K C 2.248 178.796 176.600 -0.086 0.000 1.048 375 K CA 1.545 57.786 56.287 -0.078 0.000 0.926 375 K CB -0.888 31.586 32.500 -0.043 0.000 0.713 375 K HN 0.790 nan 8.250 nan 0.000 0.444 376 A N 0.184 122.977 122.820 -0.044 0.000 1.930 376 A HA -0.211 4.112 4.320 0.004 0.000 0.217 376 A C 1.997 179.457 177.584 -0.206 0.000 1.175 376 A CA 1.626 53.654 52.037 -0.014 0.000 0.627 376 A CB -0.786 18.291 19.000 0.129 0.000 0.815 376 A HN 0.588 nan 8.150 nan 0.000 0.443 377 H N -1.401 117.295 119.070 -0.622 0.000 2.299 377 H HA -0.105 4.453 4.556 0.004 0.000 0.302 377 H C 2.001 176.960 175.328 -0.616 0.000 1.078 377 H CA 1.460 56.798 56.048 -1.183 0.000 1.323 377 H CB -0.043 29.131 29.762 -0.979 0.000 1.381 377 H HN 0.306 nan 8.280 nan 0.000 0.498 378 M N 0.958 120.287 119.600 -0.452 0.000 2.117 378 M HA -0.150 4.333 4.480 0.004 0.000 0.262 378 M C 1.666 177.830 176.300 -0.227 0.000 1.065 378 M CA 1.194 56.263 55.300 -0.385 0.000 1.114 378 M CB -0.829 31.599 32.600 -0.286 0.000 1.361 378 M HN 0.327 nan 8.290 nan 0.000 0.408 379 D N -0.481 119.822 120.400 -0.162 0.000 2.144 379 D HA -0.140 4.502 4.640 0.004 0.000 0.200 379 D C 2.128 178.395 176.300 -0.056 0.000 0.978 379 D CA 1.009 54.957 54.000 -0.087 0.000 0.833 379 D CB -0.244 40.526 40.800 -0.049 0.000 0.961 379 D HN 0.142 nan 8.370 nan 0.000 0.470 380 R N 0.735 121.197 120.500 -0.063 0.000 2.081 380 R HA 0.001 4.344 4.340 0.004 0.000 0.235 380 R C 2.306 178.616 176.300 0.017 0.000 1.131 380 R CA 0.877 56.987 56.100 0.016 0.000 0.960 380 R CB -0.808 29.553 30.300 0.101 0.000 0.856 380 R HN 0.172 nan 8.270 nan 0.000 0.436 381 L N 0.230 121.429 121.223 -0.040 0.000 2.012 381 L HA -0.197 4.145 4.340 0.004 0.000 0.210 381 L C 2.441 179.361 176.870 0.084 0.000 1.073 381 L CA 1.901 56.762 54.840 0.034 0.000 0.748 381 L CB -0.589 41.438 42.059 -0.055 0.000 0.891 381 L HN 0.272 nan 8.230 nan 0.000 0.431 382 E N 0.549 120.739 120.200 -0.016 0.000 2.051 382 E HA -0.286 4.067 4.350 0.004 0.000 0.192 382 E C 2.012 178.591 176.600 -0.035 0.000 0.991 382 E CA 1.732 58.103 56.400 -0.048 0.000 0.799 382 E CB -0.080 29.580 29.700 -0.068 0.000 0.748 382 E HN 0.417 nan 8.360 nan 0.000 0.449 383 E N -0.551 119.645 120.200 -0.006 0.000 2.077 383 E HA -0.166 4.187 4.350 0.004 0.000 0.193 383 E C 2.019 178.634 176.600 0.027 0.000 0.989 383 E CA 1.520 57.928 56.400 0.012 0.000 0.800 383 E CB 0.019 29.740 29.700 0.035 0.000 0.746 383 E HN 0.208 nan 8.360 nan 0.000 0.452 384 V N 1.854 121.792 119.914 0.040 0.000 2.343 384 V HA -0.280 3.842 4.120 0.004 0.000 0.247 384 V C 2.412 178.521 176.094 0.024 0.000 1.051 384 V CA 2.064 64.367 62.300 0.005 0.000 1.036 384 V CB -0.866 30.881 31.823 -0.126 0.000 0.654 384 V HN 0.444 nan 8.190 nan 0.000 0.451 385 N N 0.092 118.801 118.700 0.014 0.000 2.043 385 N HA -0.251 4.491 4.740 0.004 0.000 0.193 385 N C 1.975 177.363 175.510 -0.203 0.000 1.037 385 N CA 1.675 54.528 53.050 -0.327 0.000 0.851 385 N CB -0.036 38.074 38.487 -0.628 0.000 1.027 385 N HN 0.480 nan 8.380 nan 0.000 0.422 386 K N 0.708 121.035 120.400 -0.121 0.000 2.026 386 K HA -0.185 4.138 4.320 0.004 0.000 0.208 386 K C 2.026 178.608 176.600 -0.030 0.000 1.048 386 K CA 1.279 57.521 56.287 -0.076 0.000 0.929 386 K CB -0.178 32.292 32.500 -0.050 0.000 0.713 386 K HN 0.320 nan 8.250 nan 0.000 0.439 387 E N 1.031 121.236 120.200 0.007 0.000 2.077 387 E HA -0.196 4.157 4.350 0.004 0.000 0.193 387 E C 1.969 178.608 176.600 0.064 0.000 0.989 387 E CA 1.045 57.476 56.400 0.052 0.000 0.800 387 E CB -0.011 29.751 29.700 0.104 0.000 0.746 387 E HN 0.228 nan 8.360 nan 0.000 0.452 388 I N 1.262 121.871 120.570 0.064 0.000 2.142 388 I HA -0.312 3.860 4.170 0.004 0.000 0.240 388 I C 2.516 178.650 176.117 0.027 0.000 1.078 388 I CA 1.893 63.241 61.300 0.079 0.000 1.343 388 I CB -0.462 37.600 38.000 0.103 0.000 1.046 388 I HN 0.244 nan 8.210 nan 0.000 0.405 389 E N 0.390 120.576 120.200 -0.023 0.000 2.160 389 E HA -0.239 4.114 4.350 0.004 0.000 0.195 389 E C 2.093 178.684 176.600 -0.014 0.000 0.991 389 E CA 1.723 58.103 56.400 -0.033 0.000 0.810 389 E CB -0.406 29.251 29.700 -0.071 0.000 0.742 389 E HN 0.383 nan 8.360 nan 0.000 0.466 390 S N -0.164 115.531 115.700 -0.007 0.000 2.388 390 S HA -0.086 4.387 4.470 0.004 0.000 0.223 390 S C 2.070 176.676 174.600 0.010 0.000 1.034 390 S CA 1.460 59.660 58.200 -0.000 0.000 0.963 390 S CB -0.405 62.795 63.200 0.000 0.000 0.827 390 S HN 0.557 nan 8.310 nan 0.000 0.481 391 T N -3.511 111.057 114.554 0.023 0.000 3.003 391 T HA 0.396 4.749 4.350 0.004 0.000 0.261 391 T C 0.788 175.506 174.700 0.031 0.000 1.003 391 T CA 0.838 62.953 62.100 0.027 0.000 0.917 391 T CB 0.062 68.951 68.868 0.035 0.000 1.084 391 T HN 0.313 nan 8.240 nan 0.000 0.522 392 S N -0.517 115.207 115.700 0.040 0.000 2.596 392 S HA -0.147 4.326 4.470 0.004 0.000 0.260 392 S C 0.321 174.964 174.600 0.071 0.000 1.282 392 S CA 1.488 59.715 58.200 0.045 0.000 1.357 392 S CB -1.868 61.348 63.200 0.026 0.000 1.674 392 S HN 0.980 nan 8.310 nan 0.000 0.641 393 T N -0.717 113.891 114.554 0.091 0.000 2.618 393 T HA 0.744 5.097 4.350 0.004 0.000 0.286 393 T C -1.854 172.991 174.700 0.241 0.000 1.027 393 T CA 0.003 62.175 62.100 0.121 0.000 1.063 393 T CB 1.508 70.381 68.868 0.009 0.000 1.440 393 T HN 0.621 nan 8.240 nan 0.000 0.505 394 Y N -0.677 119.630 120.300 0.012 0.000 2.670 394 Y HA 0.793 5.345 4.550 0.004 0.000 0.334 394 Y C -1.403 174.510 175.900 0.022 0.000 1.185 394 Y CA -1.264 56.855 58.100 0.031 0.000 1.053 394 Y CB 1.053 39.552 38.460 0.066 0.000 1.298 394 Y HN 0.324 nan 8.280 nan 0.000 0.459 395 Q N 2.388 122.219 119.800 0.052 0.000 2.282 395 Q HA 0.466 4.809 4.340 0.004 0.000 0.260 395 Q C -0.916 175.119 176.000 0.058 0.000 0.964 395 Q CA -0.774 55.012 55.803 -0.029 0.000 0.880 395 Q CB 2.757 31.513 28.738 0.031 0.000 1.286 395 Q HN 0.788 nan 8.270 nan 0.000 0.445 396 L N 2.338 123.556 121.223 -0.009 0.000 2.397 396 L HA 0.195 4.538 4.340 0.004 0.000 0.271 396 L C 0.788 177.694 176.870 0.060 0.000 1.148 396 L CA -0.464 54.422 54.840 0.077 0.000 0.825 396 L CB 0.291 42.369 42.059 0.031 0.000 1.117 396 L HN 0.204 nan 8.230 nan 0.000 0.456 397 K N 1.636 122.073 120.400 0.062 0.000 2.276 397 K HA 0.016 4.338 4.320 0.004 0.000 0.259 397 K C 0.505 177.094 176.600 -0.019 0.000 1.001 397 K CA -0.253 56.047 56.287 0.021 0.000 0.927 397 K CB 0.556 33.063 32.500 0.012 0.000 0.969 397 K HN 0.449 nan 8.250 nan 0.000 0.490 398 D N 0.771 121.161 120.400 -0.016 0.000 2.123 398 D HA -0.153 4.490 4.640 0.004 0.000 0.196 398 D C 1.671 177.951 176.300 -0.034 0.000 0.992 398 D CA 2.078 56.059 54.000 -0.030 0.000 0.833 398 D CB -0.257 40.533 40.800 -0.017 0.000 0.954 398 D HN 0.733 nan 8.370 nan 0.000 0.455 399 T N -0.879 113.655 114.554 -0.033 0.000 2.746 399 T HA -0.152 4.200 4.350 0.004 0.000 0.267 399 T C 1.796 176.435 174.700 -0.102 0.000 1.039 399 T CA 1.196 63.283 62.100 -0.021 0.000 1.142 399 T CB -0.407 68.474 68.868 0.021 0.000 0.866 399 T HN 0.228 nan 8.240 nan 0.000 0.444 400 E N 0.787 120.828 120.200 -0.265 0.000 2.152 400 E HA 0.068 4.420 4.350 0.004 0.000 0.192 400 E C 2.072 178.732 176.600 0.099 0.000 0.983 400 E CA 0.648 56.891 56.400 -0.261 0.000 0.818 400 E CB -0.260 29.346 29.700 -0.156 0.000 0.758 400 E HN 0.325 nan 8.360 nan 0.000 0.467 401 L N 0.944 122.164 121.223 -0.005 0.000 2.056 401 L HA -0.138 4.204 4.340 0.004 0.000 0.207 401 L C 2.004 178.851 176.870 -0.039 0.000 1.078 401 L CA 1.462 56.254 54.840 -0.080 0.000 0.749 401 L CB -0.096 41.869 42.059 -0.157 0.000 0.901 401 L HN 0.090 nan 8.230 nan 0.000 0.433 402 I N -1.697 118.880 120.570 0.012 0.000 2.179 402 I HA -0.332 3.840 4.170 0.004 0.000 0.242 402 I C 2.371 178.588 176.117 0.167 0.000 1.088 402 I CA 1.719 63.047 61.300 0.046 0.000 1.357 402 I CB -0.511 37.511 38.000 0.037 0.000 1.051 402 I HN 0.342 nan 8.210 nan 0.000 0.409 403 Y N 1.683 122.067 120.300 0.140 0.000 2.128 403 Y HA -0.222 4.331 4.550 0.004 0.000 0.284 403 Y C 2.398 178.498 175.900 0.333 0.000 1.154 403 Y CA 1.749 60.015 58.100 0.278 0.000 1.149 403 Y CB -0.779 37.848 38.460 0.278 0.000 0.976 403 Y HN 0.093 nan 8.280 nan 0.000 0.505 404 G N -0.110 108.908 108.800 0.365 0.000 2.446 404 G HA2 -0.289 3.674 3.960 0.004 0.000 0.217 404 G HA3 -0.289 3.674 3.960 0.004 0.000 0.217 404 G C 1.789 176.678 174.900 -0.019 0.000 1.168 404 G CA 1.103 46.324 45.100 0.201 0.000 0.771 404 G HN 0.624 nan 8.290 nan 0.000 0.551 405 A N 0.667 123.460 122.820 -0.045 0.000 1.898 405 A HA 0.045 4.367 4.320 0.004 0.000 0.216 405 A C 2.295 179.910 177.584 0.052 0.000 1.181 405 A CA 1.949 53.941 52.037 -0.076 0.000 0.620 405 A CB -0.364 18.598 19.000 -0.064 0.000 0.819 405 A HN 0.366 nan 8.150 nan 0.000 0.442 406 K N -1.197 119.279 120.400 0.128 0.000 2.032 406 K HA -0.210 4.113 4.320 0.004 0.000 0.209 406 K C 1.947 178.599 176.600 0.087 0.000 1.048 406 K CA 1.963 58.393 56.287 0.237 0.000 0.927 406 K CB -0.335 32.329 32.500 0.273 0.000 0.712 406 K HN 0.650 nan 8.250 nan 0.000 0.441 407 H N -0.358 118.628 119.070 -0.141 0.000 2.428 407 H HA 0.030 4.588 4.556 0.004 0.000 0.296 407 H C 1.848 177.041 175.328 -0.224 0.000 1.062 407 H CA 1.147 57.012 56.048 -0.305 0.000 1.350 407 H CB -0.093 29.384 29.762 -0.475 0.000 1.403 407 H HN 0.269 nan 8.280 nan 0.000 0.533 408 A N 0.403 123.133 122.820 -0.150 0.000 1.902 408 A HA -0.209 4.114 4.320 0.004 0.000 0.217 408 A C 2.056 179.617 177.584 -0.039 0.000 1.181 408 A CA 1.514 53.348 52.037 -0.337 0.000 0.623 408 A CB -0.934 17.503 19.000 -0.939 0.000 0.818 408 A HN 0.598 nan 8.150 nan 0.000 0.443 409 W N 0.785 122.054 121.300 -0.051 0.000 2.378 409 W HA -0.103 4.559 4.660 0.004 0.000 0.313 409 W C 2.357 178.826 176.519 -0.083 0.000 1.197 409 W CA 1.448 58.817 57.345 0.040 0.000 1.304 409 W CB -0.822 28.665 29.460 0.044 0.000 1.148 409 W HN 0.353 nan 8.180 nan 0.000 0.494 410 R N 0.261 120.641 120.500 -0.200 0.000 2.119 410 R HA -0.232 4.110 4.340 0.004 0.000 0.246 410 R C 1.554 177.660 176.300 -0.322 0.000 1.146 410 R CA 2.012 57.757 56.100 -0.592 0.000 0.962 410 R CB -0.607 28.928 30.300 -1.274 0.000 0.863 410 R HN 0.134 nan 8.270 nan 0.000 0.442 411 N N -0.029 118.553 118.700 -0.198 0.000 2.461 411 N HA 0.016 4.758 4.740 0.004 0.000 0.188 411 N C -0.471 174.997 175.510 -0.070 0.000 1.134 411 N CA 0.629 53.600 53.050 -0.132 0.000 0.878 411 N CB 0.532 38.954 38.487 -0.109 0.000 0.972 411 N HN 0.169 nan 8.380 nan 0.000 0.456 412 A N 0.972 123.799 122.820 0.012 0.000 2.544 412 A HA 0.201 4.524 4.320 0.004 0.000 0.301 412 A C 1.383 178.964 177.584 -0.005 0.000 1.368 412 A CA -0.327 51.733 52.037 0.038 0.000 1.045 412 A CB -0.167 18.925 19.000 0.153 0.000 1.129 412 A HN 0.253 nan 8.150 nan 0.000 0.540 413 S N 2.601 118.259 115.700 -0.071 0.000 2.474 413 S HA -0.140 4.332 4.470 0.004 0.000 0.235 413 S C 1.416 175.982 174.600 -0.056 0.000 0.997 413 S CA 0.968 59.128 58.200 -0.066 0.000 0.949 413 S CB -0.209 62.920 63.200 -0.118 0.000 0.766 413 S HN 0.746 nan 8.310 nan 0.000 0.517 414 R N -0.259 120.176 120.500 -0.108 0.000 2.310 414 R HA 0.254 4.597 4.340 0.004 0.000 0.202 414 R C 0.107 176.431 176.300 0.040 0.000 0.933 414 R CA 0.009 56.062 56.100 -0.078 0.000 1.054 414 R CB -0.177 29.867 30.300 -0.426 0.000 0.985 414 R HN 0.435 nan 8.270 nan 0.000 0.489 415 C N 0.489 119.797 119.300 0.015 0.000 2.255 415 C HA 0.231 4.693 4.460 0.004 0.000 0.326 415 C C 1.859 176.816 174.990 -0.055 0.000 1.258 415 C CA -0.696 58.355 59.018 0.057 0.000 1.676 415 C CB 0.570 28.417 27.740 0.177 0.000 2.314 415 C HN 0.272 nan 8.230 nan 0.000 0.509 416 V N 5.973 125.813 119.914 -0.123 0.000 3.380 416 V HA 0.174 4.296 4.120 0.004 0.000 0.268 416 V C 1.816 177.937 176.094 0.045 0.000 1.168 416 V CA 2.219 64.345 62.300 -0.290 0.000 1.156 416 V CB -0.158 31.523 31.823 -0.238 0.000 0.785 416 V HN 1.082 nan 8.190 nan 0.000 0.487 417 G N -0.832 108.038 108.800 0.116 0.000 3.284 417 G HA2 0.028 3.991 3.960 0.004 0.000 0.236 417 G HA3 0.028 3.991 3.960 0.004 0.000 0.236 417 G C 1.317 176.280 174.900 0.105 0.000 1.158 417 G CA -0.297 44.890 45.100 0.145 0.000 0.774 417 G HN 0.430 nan 8.290 nan 0.000 0.545 418 R N -0.166 120.350 120.500 0.027 0.000 2.285 418 R HA 0.135 4.477 4.340 0.004 0.000 0.213 418 R C 2.084 177.906 176.300 -0.798 0.000 1.068 418 R CA 0.123 55.976 56.100 -0.413 0.000 1.004 418 R CB -0.203 29.957 30.300 -0.232 0.000 0.873 418 R HN 0.433 nan 8.270 nan 0.000 0.467 419 I N 1.078 121.286 120.570 -0.604 0.000 2.399 419 I HA -0.309 3.863 4.170 0.004 0.000 0.254 419 I C 1.365 177.288 176.117 -0.322 0.000 1.146 419 I CA 1.441 62.478 61.300 -0.438 0.000 1.412 419 I CB 0.142 38.102 38.000 -0.067 0.000 1.076 419 I HN 0.221 nan 8.210 nan 0.000 0.432 420 Q N 0.430 120.005 119.800 -0.375 0.000 2.403 420 Q HA -0.106 4.236 4.340 0.004 0.000 0.203 420 Q C 1.614 177.126 176.000 -0.814 0.000 0.932 420 Q CA 0.498 56.078 55.803 -0.372 0.000 0.945 420 Q CB -0.183 28.515 28.738 -0.067 0.000 1.045 420 Q HN 0.805 nan 8.270 nan 0.000 0.511 421 W N 0.913 121.496 121.300 -1.195 0.000 2.350 421 W HA -0.162 4.500 4.660 0.004 0.000 0.289 421 W C 1.292 177.458 176.519 -0.588 0.000 1.215 421 W CA 1.414 57.863 57.345 -1.494 0.000 1.236 421 W CB -1.158 27.614 29.460 -1.145 0.000 1.130 421 W HN 0.154 nan 8.180 nan 0.000 0.541 422 S N 0.608 115.441 115.700 -1.445 0.000 2.561 422 S HA 0.048 4.520 4.470 0.004 0.000 0.225 422 S C 0.638 174.949 174.600 -0.482 0.000 0.977 422 S CA 0.201 57.670 58.200 -1.218 0.000 0.926 422 S CB -0.407 61.903 63.200 -1.483 0.000 0.769 422 S HN 0.226 nan 8.310 nan 0.000 0.533 423 K N 1.288 121.514 120.400 -0.289 0.000 2.423 423 K HA 0.512 4.834 4.320 0.004 0.000 0.234 423 K C -1.496 175.184 176.600 0.134 0.000 1.051 423 K CA -0.401 55.852 56.287 -0.057 0.000 1.021 423 K CB 1.080 33.575 32.500 -0.007 0.000 1.474 423 K HN 0.221 nan 8.250 nan 0.000 0.474 424 L N 2.077 123.363 121.223 0.105 0.000 2.476 424 L HA 0.304 4.647 4.340 0.004 0.000 0.269 424 L C -1.358 175.497 176.870 -0.024 0.000 0.965 424 L CA -0.528 54.401 54.840 0.149 0.000 0.845 424 L CB 1.972 44.185 42.059 0.257 0.000 1.259 424 L HN 0.335 nan 8.230 nan 0.000 0.403 425 Q N 3.249 122.982 119.800 -0.111 0.000 2.294 425 Q HA 0.557 4.899 4.340 0.004 0.000 0.257 425 Q C -1.568 174.080 176.000 -0.587 0.000 0.955 425 Q CA -0.112 55.461 55.803 -0.384 0.000 0.936 425 Q CB 1.234 29.678 28.738 -0.490 0.000 1.188 425 Q HN 0.547 nan 8.270 nan 0.000 0.420 426 V N 6.219 125.804 119.914 -0.550 0.000 2.347 426 V HA 0.400 4.523 4.120 0.004 0.000 0.280 426 V C -0.725 175.019 176.094 -0.583 0.000 1.021 426 V CA -0.545 61.487 62.300 -0.447 0.000 0.847 426 V CB 0.404 32.089 31.823 -0.230 0.000 0.990 426 V HN 0.643 nan 8.190 nan 0.000 0.444 427 F N 2.675 122.498 119.950 -0.213 0.000 2.405 427 F HA 0.370 4.900 4.527 0.004 0.000 0.355 427 F C 0.536 176.174 175.800 -0.270 0.000 1.121 427 F CA -1.050 56.822 58.000 -0.212 0.000 1.112 427 F CB 0.954 39.841 39.000 -0.188 0.000 1.126 427 F HN 0.411 nan 8.300 nan 0.000 0.481 428 D N 3.172 123.538 120.400 -0.056 0.000 2.365 428 D HA 0.362 5.004 4.640 0.004 0.000 0.237 428 D C 0.112 176.231 176.300 -0.302 0.000 1.190 428 D CA 0.094 53.989 54.000 -0.176 0.000 0.867 428 D CB 1.104 41.846 40.800 -0.097 0.000 1.050 428 D HN 0.620 nan 8.370 nan 0.000 0.491 429 A N 4.581 127.041 122.820 -0.600 0.000 2.713 429 A HA 0.162 4.485 4.320 0.004 0.000 0.296 429 A C 1.524 178.815 177.584 -0.488 0.000 1.255 429 A CA -0.398 51.032 52.037 -1.011 0.000 0.955 429 A CB 0.008 17.862 19.000 -1.911 0.000 1.149 429 A HN 0.537 nan 8.150 nan 0.000 0.538 430 R N 0.496 120.837 120.500 -0.264 0.000 2.316 430 R HA -0.060 4.282 4.340 0.004 0.000 0.202 430 R C 0.626 176.882 176.300 -0.073 0.000 1.029 430 R CA 1.125 57.138 56.100 -0.144 0.000 1.018 430 R CB 0.062 30.323 30.300 -0.065 0.000 0.888 430 R HN 0.648 nan 8.270 nan 0.000 0.471 431 D N -0.733 119.658 120.400 -0.015 0.000 2.339 431 D HA -0.054 4.589 4.640 0.004 0.000 0.217 431 D C 0.332 176.720 176.300 0.147 0.000 1.050 431 D CA -0.286 53.758 54.000 0.073 0.000 0.856 431 D CB -0.468 40.397 40.800 0.107 0.000 0.922 431 D HN -0.012 nan 8.370 nan 0.000 0.518 432 C N 1.362 120.754 119.300 0.155 0.000 2.662 432 C HA 0.434 4.896 4.460 0.004 0.000 0.420 432 C C 1.859 177.058 174.990 0.347 0.000 1.314 432 C CA 0.816 60.025 59.018 0.320 0.000 1.963 432 C CB 0.012 28.013 27.740 0.435 0.000 2.686 432 C HN 0.573 nan 8.230 nan 0.000 0.609 433 T N 0.230 115.019 114.554 0.392 0.000 2.969 433 T HA 0.259 4.612 4.350 0.004 0.000 0.258 433 T C 0.320 175.203 174.700 0.306 0.000 0.962 433 T CA 0.609 62.947 62.100 0.398 0.000 0.903 433 T CB -0.119 68.895 68.868 0.244 0.000 1.177 433 T HN 0.878 nan 8.240 nan 0.000 0.511 434 T N -1.636 113.082 114.554 0.273 0.000 2.901 434 T HA 0.815 5.167 4.350 0.004 0.000 0.293 434 T C 1.390 176.191 174.700 0.169 0.000 1.084 434 T CA -0.236 61.972 62.100 0.179 0.000 1.008 434 T CB 1.517 70.500 68.868 0.193 0.000 1.170 434 T HN 0.087 nan 8.240 nan 0.000 0.509 435 A N 0.095 122.996 122.820 0.136 0.000 1.933 435 A HA -0.030 4.293 4.320 0.004 0.000 0.218 435 A C 1.980 179.569 177.584 0.008 0.000 1.175 435 A CA 1.760 53.859 52.037 0.103 0.000 0.628 435 A CB -1.447 17.675 19.000 0.203 0.000 0.814 435 A HN 1.004 nan 8.150 nan 0.000 0.444 436 H N -0.646 118.487 119.070 0.104 0.000 2.387 436 H HA -0.026 4.533 4.556 0.004 0.000 0.299 436 H C 2.366 177.694 175.328 0.000 0.000 1.090 436 H CA 1.606 57.645 56.048 -0.015 0.000 1.332 436 H CB -0.306 29.548 29.762 0.153 0.000 1.386 436 H HN 0.484 nan 8.280 nan 0.000 0.516 437 G N 0.095 109.023 108.800 0.214 0.000 2.418 437 G HA2 -0.265 3.698 3.960 0.004 0.000 0.217 437 G HA3 -0.265 3.698 3.960 0.004 0.000 0.217 437 G C 1.601 176.678 174.900 0.294 0.000 1.158 437 G CA 1.081 46.317 45.100 0.227 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.545 438 M N -0.420 119.310 119.600 0.217 0.000 2.108 438 M HA 0.024 4.507 4.480 0.004 0.000 0.261 438 M C 2.343 178.711 176.300 0.114 0.000 1.066 438 M CA 1.360 56.746 55.300 0.143 0.000 1.107 438 M CB -0.529 31.900 32.600 -0.284 0.000 1.356 438 M HN 0.269 nan 8.290 nan 0.000 0.406 439 F N 1.536 121.306 119.950 -0.299 0.000 2.091 439 F HA -0.309 4.221 4.527 0.004 0.000 0.299 439 F C 2.121 177.822 175.800 -0.166 0.000 1.103 439 F CA 2.125 59.872 58.000 -0.423 0.000 1.228 439 F CB -0.288 38.038 39.000 -1.123 0.000 0.984 439 F HN 0.173 nan 8.300 nan 0.000 0.477 440 N N -0.609 117.958 118.700 -0.221 0.000 2.084 440 N HA -0.248 4.494 4.740 0.004 0.000 0.190 440 N C 1.828 177.196 175.510 -0.238 0.000 1.030 440 N CA 1.952 54.829 53.050 -0.287 0.000 0.849 440 N CB -0.695 37.691 38.487 -0.167 0.000 1.012 440 N HN 0.488 nan 8.380 nan 0.000 0.423 441 Y N 0.178 120.442 120.300 -0.061 0.000 2.207 441 Y HA -0.088 4.465 4.550 0.004 0.000 0.287 441 Y C 2.072 177.929 175.900 -0.071 0.000 1.156 441 Y CA 1.015 59.088 58.100 -0.044 0.000 1.182 441 Y CB -0.039 38.485 38.460 0.107 0.000 0.979 441 Y HN 0.137 nan 8.280 nan 0.000 0.521 442 I N -1.739 118.903 120.570 0.120 0.000 2.286 442 I HA -0.308 3.864 4.170 0.004 0.000 0.245 442 I C 2.275 178.324 176.117 -0.113 0.000 1.104 442 I CA 0.600 61.913 61.300 0.021 0.000 1.397 442 I CB -0.412 37.602 38.000 0.023 0.000 1.072 442 I HN 0.291 nan 8.210 nan 0.000 0.417 443 C N 0.924 120.045 119.300 -0.297 0.000 2.413 443 C HA -0.163 4.300 4.460 0.004 0.000 0.276 443 C C 2.634 177.529 174.990 -0.158 0.000 1.236 443 C CA 0.984 59.822 59.018 -0.299 0.000 1.735 443 C CB -1.413 26.021 27.740 -0.509 0.000 2.031 443 C HN 0.553 nan 8.230 nan 0.000 0.474 444 N N -0.140 118.452 118.700 -0.180 0.000 2.120 444 N HA -0.149 4.594 4.740 0.004 0.000 0.188 444 N C 1.433 176.854 175.510 -0.147 0.000 1.024 444 N CA 1.560 54.498 53.050 -0.187 0.000 0.852 444 N CB -0.880 37.429 38.487 -0.297 0.000 1.003 444 N HN 0.777 nan 8.380 nan 0.000 0.424 445 H N 0.320 119.249 119.070 -0.235 0.000 2.293 445 H HA -0.020 4.539 4.556 0.004 0.000 0.300 445 H C 1.839 177.209 175.328 0.069 0.000 1.082 445 H CA 1.592 57.586 56.048 -0.090 0.000 1.308 445 H CB 0.071 29.828 29.762 -0.009 0.000 1.375 445 H HN -0.093 nan 8.280 nan 0.000 0.495 446 V N 0.956 121.027 119.914 0.261 0.000 2.332 446 V HA -0.261 3.862 4.120 0.004 0.000 0.248 446 V C 2.499 178.675 176.094 0.136 0.000 1.055 446 V CA 2.285 64.690 62.300 0.175 0.000 1.038 446 V CB -0.522 31.320 31.823 0.031 0.000 0.651 446 V HN 0.423 nan 8.190 nan 0.000 0.450 447 K N -1.032 119.419 120.400 0.085 0.000 2.062 447 K HA -0.209 4.114 4.320 0.004 0.000 0.205 447 K C 2.262 178.918 176.600 0.093 0.000 1.051 447 K CA 1.662 57.985 56.287 0.060 0.000 0.941 447 K CB -0.320 32.192 32.500 0.020 0.000 0.719 447 K HN 0.518 nan 8.250 nan 0.000 0.440 448 Y N 0.713 121.029 120.300 0.027 0.000 2.145 448 Y HA -0.199 4.353 4.550 0.004 0.000 0.286 448 Y C 1.946 177.912 175.900 0.109 0.000 1.145 448 Y CA 1.831 59.977 58.100 0.076 0.000 1.148 448 Y CB -0.368 38.171 38.460 0.132 0.000 0.981 448 Y HN 0.142 nan 8.280 nan 0.000 0.507 449 A N -0.910 122.048 122.820 0.229 0.000 1.930 449 A HA -0.119 4.204 4.320 0.004 0.000 0.217 449 A C 2.182 179.817 177.584 0.086 0.000 1.175 449 A CA 2.026 54.170 52.037 0.178 0.000 0.627 449 A CB -1.187 17.995 19.000 0.304 0.000 0.815 449 A HN 0.514 nan 8.150 nan 0.000 0.443 450 T N -0.217 114.387 114.554 0.084 0.000 2.770 450 T HA -0.090 4.262 4.350 0.004 0.000 0.263 450 T C 1.093 175.795 174.700 0.003 0.000 1.039 450 T CA 1.250 63.390 62.100 0.065 0.000 1.142 450 T CB -0.373 68.536 68.868 0.068 0.000 0.868 450 T HN 0.630 nan 8.240 nan 0.000 0.435 451 N N 1.210 119.882 118.700 -0.047 0.000 2.716 451 N HA -0.227 4.516 4.740 0.004 0.000 0.250 451 N C -0.314 175.167 175.510 -0.049 0.000 1.033 451 N CA 0.736 53.734 53.050 -0.087 0.000 0.727 451 N CB -1.564 36.828 38.487 -0.158 0.000 0.950 451 N HN 0.591 nan 8.380 nan 0.000 0.541 452 K N -2.580 117.805 120.400 -0.026 0.000 3.020 452 K HA -0.241 4.082 4.320 0.004 0.000 0.266 452 K C 1.066 177.650 176.600 -0.027 0.000 1.067 452 K CA 1.054 57.328 56.287 -0.022 0.000 0.780 452 K CB -1.765 30.719 32.500 -0.026 0.000 1.220 452 K HN 0.939 nan 8.250 nan 0.000 0.483 453 G N 0.537 109.327 108.800 -0.017 0.000 2.278 453 G HA2 -0.306 3.656 3.960 0.004 0.000 0.210 453 G HA3 -0.306 3.656 3.960 0.004 0.000 0.210 453 G C -0.103 174.782 174.900 -0.026 0.000 1.000 453 G CA 0.071 45.160 45.100 -0.018 0.000 0.635 453 G HN 0.456 nan 8.290 nan 0.000 0.495 454 N N 1.300 119.973 118.700 -0.046 0.000 3.124 454 N HA 0.405 5.148 4.740 0.004 0.000 0.284 454 N C 0.116 175.592 175.510 -0.056 0.000 1.209 454 N CA -0.634 52.372 53.050 -0.074 0.000 1.149 454 N CB -0.130 38.310 38.487 -0.079 0.000 1.434 454 N HN 0.147 nan 8.380 nan 0.000 0.529 455 L N 2.476 123.692 121.223 -0.013 0.000 2.490 455 L HA 0.103 4.445 4.340 0.004 0.000 0.274 455 L C 0.601 177.589 176.870 0.196 0.000 1.201 455 L CA 0.899 55.813 54.840 0.123 0.000 0.869 455 L CB 0.411 42.642 42.059 0.286 0.000 1.123 455 L HN 0.377 nan 8.230 nan 0.000 0.484 456 R N 1.663 122.278 120.500 0.191 0.000 2.561 456 R HA 0.468 4.811 4.340 0.004 0.000 0.297 456 R C -0.571 175.893 176.300 0.273 0.000 0.969 456 R CA -0.707 55.529 56.100 0.226 0.000 0.879 456 R CB 1.649 31.946 30.300 -0.005 0.000 1.178 456 R HN 0.550 nan 8.270 nan 0.000 0.445 457 S N 1.401 117.265 115.700 0.272 0.000 2.549 457 S HA 0.487 4.959 4.470 0.004 0.000 0.283 457 S C -0.281 174.367 174.600 0.080 0.000 1.320 457 S CA -0.264 57.994 58.200 0.097 0.000 1.058 457 S CB 1.230 64.440 63.200 0.017 0.000 0.882 457 S HN 0.698 nan 8.310 nan 0.000 0.498 458 A N 2.670 125.493 122.820 0.005 0.000 2.606 458 A HA 0.825 5.148 4.320 0.004 0.000 0.293 458 A C -1.231 176.333 177.584 -0.034 0.000 1.082 458 A CA -0.674 51.298 52.037 -0.107 0.000 0.685 458 A CB 1.171 20.055 19.000 -0.194 0.000 1.284 458 A HN 0.809 nan 8.150 nan 0.000 0.408 459 I N 0.314 120.856 120.570 -0.047 0.000 2.686 459 I HA 0.694 4.866 4.170 0.004 0.000 0.295 459 I C -1.070 175.132 176.117 0.141 0.000 1.114 459 I CA -0.144 61.254 61.300 0.164 0.000 1.038 459 I CB 2.452 40.519 38.000 0.113 0.000 1.238 459 I HN 0.596 nan 8.210 nan 0.000 0.420 460 T N 7.687 122.375 114.554 0.223 0.000 2.792 460 T HA 0.588 4.940 4.350 0.004 0.000 0.280 460 T C -0.467 174.062 174.700 -0.284 0.000 0.990 460 T CA -0.258 61.830 62.100 -0.021 0.000 0.960 460 T CB 1.035 69.900 68.868 -0.004 0.000 0.939 460 T HN 0.311 nan 8.240 nan 0.000 0.439 461 I N 3.922 124.219 120.570 -0.456 0.000 2.382 461 I HA 0.409 4.581 4.170 0.004 0.000 0.285 461 I C -0.572 175.241 176.117 -0.507 0.000 1.007 461 I CA -0.703 60.359 61.300 -0.397 0.000 1.142 461 I CB 0.828 38.569 38.000 -0.431 0.000 1.289 461 I HN 0.461 nan 8.210 nan 0.000 0.453 462 F N 6.529 126.408 119.950 -0.118 0.000 2.368 462 F HA 0.428 4.958 4.527 0.004 0.000 0.308 462 F C -1.860 173.812 175.800 -0.213 0.000 1.198 462 F CA -2.211 55.640 58.000 -0.248 0.000 1.130 462 F CB -0.118 38.777 39.000 -0.174 0.000 1.300 462 F HN 0.217 nan 8.300 nan 0.000 0.537 463 P HA 0.008 nan 4.420 nan 0.000 0.266 463 P C -1.024 176.219 177.300 -0.094 0.000 1.195 463 P CA -0.259 62.688 63.100 -0.255 0.000 0.768 463 P CB 0.228 31.620 31.700 -0.513 0.000 0.838 464 Q N 2.793 122.488 119.800 -0.175 0.000 2.454 464 Q HA 0.096 4.439 4.340 0.004 0.000 0.247 464 Q C 0.156 176.036 176.000 -0.199 0.000 1.028 464 Q CA -0.510 55.003 55.803 -0.483 0.000 0.910 464 Q CB 0.615 28.779 28.738 -0.956 0.000 1.276 464 Q HN 0.323 nan 8.270 nan 0.000 0.489 465 R N 0.654 121.044 120.500 -0.183 0.000 2.583 465 R HA -0.047 4.295 4.340 0.004 0.000 0.274 465 R C 0.319 176.577 176.300 -0.070 0.000 0.998 465 R CA 1.209 57.273 56.100 -0.060 0.000 1.081 465 R CB 0.467 30.727 30.300 -0.067 0.000 0.940 465 R HN 0.965 nan 8.270 nan 0.000 0.413 466 T N -0.476 114.079 114.554 0.002 0.000 3.571 466 T HA 0.005 4.357 4.350 0.004 0.000 0.217 466 T C 0.911 175.616 174.700 0.009 0.000 0.925 466 T CA 0.299 62.391 62.100 -0.014 0.000 1.376 466 T CB -0.234 68.622 68.868 -0.020 0.000 1.375 466 T HN 0.718 nan 8.240 nan 0.000 0.404 467 D N 0.726 121.157 120.400 0.052 0.000 2.349 467 D HA 0.298 4.940 4.640 0.004 0.000 0.214 467 D C 1.617 177.960 176.300 0.071 0.000 1.063 467 D CA 0.618 54.656 54.000 0.063 0.000 0.847 467 D CB -0.374 40.476 40.800 0.083 0.000 0.933 467 D HN 0.923 nan 8.370 nan 0.000 0.513 468 G N 0.907 109.754 108.800 0.077 0.000 2.179 468 G HA2 -0.347 3.616 3.960 0.004 0.000 0.260 468 G HA3 -0.347 3.616 3.960 0.004 0.000 0.260 468 G C 0.961 175.888 174.900 0.045 0.000 0.977 468 G CA 0.457 45.587 45.100 0.050 0.000 0.641 468 G HN 0.458 nan 8.290 nan 0.000 0.533 469 K N -0.573 119.880 120.400 0.088 0.000 2.358 469 K HA 0.247 4.570 4.320 0.004 0.000 0.197 469 K C 0.618 177.091 176.600 -0.211 0.000 1.025 469 K CA 0.301 56.566 56.287 -0.038 0.000 1.104 469 K CB 0.405 32.883 32.500 -0.037 0.000 0.855 469 K HN 0.509 nan 8.250 nan 0.000 0.531 470 H N 0.316 119.398 119.070 0.020 0.000 2.575 470 H HA 0.169 4.728 4.556 0.004 0.000 0.256 470 H C -0.994 174.359 175.328 0.042 0.000 1.162 470 H CA -0.744 55.316 56.048 0.021 0.000 0.969 470 H CB 0.274 30.064 29.762 0.046 0.000 1.796 470 H HN -0.005 nan 8.280 nan 0.000 0.607 471 D N 0.483 120.947 120.400 0.107 0.000 2.443 471 D HA -0.011 4.631 4.640 0.004 0.000 0.239 471 D C -0.013 176.343 176.300 0.093 0.000 1.136 471 D CA 0.421 54.508 54.000 0.144 0.000 0.879 471 D CB 0.469 41.324 40.800 0.090 0.000 1.195 471 D HN 0.103 nan 8.370 nan 0.000 0.443 472 F N 2.442 122.430 119.950 0.064 0.000 2.427 472 F HA 0.348 4.877 4.527 0.004 0.000 0.352 472 F C 1.036 176.864 175.800 0.047 0.000 1.100 472 F CA -0.064 57.958 58.000 0.037 0.000 1.191 472 F CB 0.664 39.691 39.000 0.044 0.000 1.128 472 F HN -0.134 nan 8.300 nan 0.000 0.533 473 R N 1.972 122.571 120.500 0.164 0.000 2.584 473 R HA 0.471 4.814 4.340 0.004 0.000 0.276 473 R C -1.722 174.705 176.300 0.212 0.000 1.046 473 R CA -0.924 55.279 56.100 0.172 0.000 0.906 473 R CB 1.843 32.227 30.300 0.140 0.000 1.215 473 R HN 0.349 nan 8.270 nan 0.000 0.449 474 V N 3.038 123.059 119.914 0.178 0.000 2.383 474 V HA 0.158 4.280 4.120 0.004 0.000 0.275 474 V C 0.420 176.693 176.094 0.299 0.000 1.036 474 V CA -0.376 62.039 62.300 0.192 0.000 0.889 474 V CB 1.159 33.036 31.823 0.090 0.000 0.985 474 V HN 0.727 nan 8.190 nan 0.000 0.459 475 W N 2.183 123.528 121.300 0.076 0.000 2.436 475 W HA 0.031 4.694 4.660 0.004 0.000 0.284 475 W C 1.104 177.661 176.519 0.063 0.000 1.225 475 W CA -0.364 57.105 57.345 0.205 0.000 1.271 475 W CB -0.697 29.017 29.460 0.424 0.000 1.114 475 W HN 0.533 nan 8.180 nan 0.000 0.559 476 N N 0.406 119.133 118.700 0.045 0.000 2.356 476 N HA -0.048 4.695 4.740 0.004 0.000 0.252 476 N C 1.347 176.673 175.510 -0.306 0.000 1.241 476 N CA 1.040 53.780 53.050 -0.517 0.000 0.861 476 N CB 0.573 38.874 38.487 -0.310 0.000 1.075 476 N HN -0.049 nan 8.380 nan 0.000 0.461 477 S N 1.254 116.739 115.700 -0.359 0.000 2.406 477 S HA -0.066 4.407 4.470 0.004 0.000 0.228 477 S C 0.326 174.818 174.600 -0.180 0.000 1.020 477 S CA 0.693 58.785 58.200 -0.181 0.000 0.965 477 S CB 0.068 63.207 63.200 -0.101 0.000 0.798 477 S HN 0.664 nan 8.310 nan 0.000 0.488 478 Q N -0.631 119.040 119.800 -0.215 0.000 2.423 478 Q HA 0.531 4.874 4.340 0.004 0.000 0.278 478 Q C 0.312 176.163 176.000 -0.247 0.000 1.097 478 Q CA -0.561 55.112 55.803 -0.215 0.000 0.809 478 Q CB 1.993 30.644 28.738 -0.146 0.000 1.391 478 Q HN 0.108 nan 8.270 nan 0.000 0.428 479 L N 0.504 121.580 121.223 -0.246 0.000 2.083 479 L HA -0.009 4.333 4.340 0.004 0.000 0.209 479 L C 0.528 177.237 176.870 -0.268 0.000 1.083 479 L CA 1.329 56.037 54.840 -0.221 0.000 0.752 479 L CB -0.081 41.848 42.059 -0.217 0.000 0.899 479 L HN 0.486 nan 8.230 nan 0.000 0.433 480 I N -0.312 120.014 120.570 -0.406 0.000 2.418 480 I HA 0.388 4.560 4.170 0.004 0.000 0.287 480 I C -0.269 175.246 176.117 -1.003 0.000 1.008 480 I CA -0.357 60.544 61.300 -0.665 0.000 1.104 480 I CB 1.687 39.243 38.000 -0.741 0.000 1.264 480 I HN 0.059 nan 8.210 nan 0.000 0.438 481 R N 4.126 124.150 120.500 -0.792 0.000 2.692 481 R HA 0.471 4.813 4.340 0.004 0.000 0.269 481 R C -1.753 174.275 176.300 -0.453 0.000 1.030 481 R CA -1.014 54.731 56.100 -0.591 0.000 0.882 481 R CB 2.553 32.717 30.300 -0.227 0.000 1.250 481 R HN 0.403 nan 8.270 nan 0.000 0.465 482 Y N 0.337 120.657 120.300 0.032 0.000 2.310 482 Y HA 0.456 5.008 4.550 0.004 0.000 0.326 482 Y C 0.876 176.840 175.900 0.106 0.000 1.151 482 Y CA -0.645 57.535 58.100 0.134 0.000 1.195 482 Y CB 1.451 40.092 38.460 0.302 0.000 1.210 482 Y HN 0.624 nan 8.280 nan 0.000 0.483 483 A N 1.707 124.683 122.820 0.260 0.000 2.466 483 A HA 0.539 4.861 4.320 0.004 0.000 0.238 483 A C 0.472 177.971 177.584 -0.142 0.000 1.074 483 A CA 0.371 52.410 52.037 0.004 0.000 0.774 483 A CB -0.261 18.754 19.000 0.025 0.000 1.015 483 A HN 0.891 nan 8.150 nan 0.000 0.498 484 G N -0.465 108.124 108.800 -0.351 0.000 2.542 484 G HA2 0.590 4.552 3.960 0.004 0.000 0.311 484 G HA3 0.590 4.552 3.960 0.004 0.000 0.311 484 G C -1.468 173.151 174.900 -0.468 0.000 1.298 484 G CA -0.339 44.583 45.100 -0.297 0.000 0.973 484 G HN 0.554 nan 8.290 nan 0.000 0.487 485 Y N 0.655 120.973 120.300 0.030 0.000 2.346 485 Y HA 0.464 5.016 4.550 0.004 0.000 0.332 485 Y C 0.297 176.196 175.900 -0.002 0.000 0.985 485 Y CA -1.102 57.011 58.100 0.021 0.000 1.112 485 Y CB 2.590 41.060 38.460 0.017 0.000 1.170 485 Y HN 0.460 nan 8.280 nan 0.000 0.447 486 K N 3.477 123.951 120.400 0.125 0.000 2.312 486 K HA 0.215 4.538 4.320 0.004 0.000 0.287 486 K C -0.412 176.227 176.600 0.066 0.000 1.062 486 K CA -0.223 56.105 56.287 0.069 0.000 0.934 486 K CB 0.543 33.066 32.500 0.038 0.000 1.027 486 K HN 0.521 nan 8.250 nan 0.000 0.478 487 Q N 4.618 124.444 119.800 0.044 0.000 2.260 487 Q HA 0.180 4.522 4.340 0.004 0.000 0.242 487 Q C -1.722 174.285 176.000 0.011 0.000 0.932 487 Q CA -1.974 53.843 55.803 0.023 0.000 0.891 487 Q CB 0.646 29.391 28.738 0.011 0.000 1.222 487 Q HN 0.479 nan 8.270 nan 0.000 0.453 488 P HA -0.185 nan 4.420 nan 0.000 0.216 488 P C 0.616 177.916 177.300 -0.001 0.000 1.150 488 P CA 1.485 64.585 63.100 -0.001 0.000 0.843 488 P CB 0.134 31.830 31.700 -0.008 0.000 0.787 489 D N -1.596 118.803 120.400 -0.003 0.000 2.363 489 D HA 0.021 4.664 4.640 0.004 0.000 0.226 489 D C 1.445 177.746 176.300 0.001 0.000 1.020 489 D CA 0.856 54.854 54.000 -0.003 0.000 0.892 489 D CB -0.903 39.894 40.800 -0.006 0.000 0.900 489 D HN 0.270 nan 8.370 nan 0.000 0.531 490 G N -0.030 108.772 108.800 0.004 0.000 2.217 490 G HA2 -0.293 3.669 3.960 0.004 0.000 0.246 490 G HA3 -0.293 3.669 3.960 0.004 0.000 0.246 490 G C 0.448 175.352 174.900 0.007 0.000 0.990 490 G CA 0.457 45.561 45.100 0.007 0.000 0.627 490 G HN 0.864 nan 8.290 nan 0.000 0.522 491 S N -0.084 115.619 115.700 0.006 0.000 2.600 491 S HA 0.651 5.124 4.470 0.004 0.000 0.265 491 S C 0.066 174.672 174.600 0.011 0.000 1.325 491 S CA 0.741 58.944 58.200 0.005 0.000 1.002 491 S CB 1.789 64.989 63.200 0.001 0.000 0.921 491 S HN 0.663 nan 8.310 nan 0.000 0.554 492 T N 2.304 116.860 114.554 0.003 0.000 2.807 492 T HA 0.509 4.861 4.350 0.004 0.000 0.279 492 T C -0.796 173.908 174.700 0.006 0.000 0.993 492 T CA -0.559 61.545 62.100 0.008 0.000 0.970 492 T CB 1.114 69.969 68.868 -0.021 0.000 0.950 492 T HN 0.592 nan 8.240 nan 0.000 0.441 493 L N 3.522 124.783 121.223 0.064 0.000 2.295 493 L HA 0.749 5.091 4.340 0.004 0.000 0.285 493 L C 0.694 177.622 176.870 0.098 0.000 1.035 493 L CA 1.068 55.957 54.840 0.082 0.000 0.806 493 L CB -0.012 42.127 42.059 0.133 0.000 1.214 493 L HN 0.992 nan 8.230 nan 0.000 0.426 494 G N 4.084 112.868 108.800 -0.028 0.000 2.542 494 G HA2 -0.236 3.727 3.960 0.004 0.000 0.235 494 G HA3 -0.236 3.727 3.960 0.004 0.000 0.235 494 G C -0.685 173.980 174.900 -0.392 0.000 1.286 494 G CA -0.003 45.041 45.100 -0.093 0.000 0.904 494 G HN 0.867 nan 8.290 nan 0.000 0.577 495 D N 1.507 121.773 120.400 -0.223 0.000 2.365 495 D HA 0.505 5.147 4.640 0.004 0.000 0.237 495 D C -0.809 175.426 176.300 -0.108 0.000 1.190 495 D CA -1.903 51.949 54.000 -0.248 0.000 0.867 495 D CB 1.199 42.163 40.800 0.274 0.000 1.050 495 D HN 0.001 nan 8.370 nan 0.000 0.491 496 P HA -0.115 nan 4.420 nan 0.000 0.219 496 P C 0.966 178.272 177.300 0.011 0.000 1.146 496 P CA 1.052 64.121 63.100 -0.051 0.000 0.808 496 P CB 0.227 31.898 31.700 -0.049 0.000 0.779 497 A N -0.331 122.522 122.820 0.055 0.000 2.019 497 A HA -0.168 4.154 4.320 0.004 0.000 0.219 497 A C 1.696 179.335 177.584 0.091 0.000 1.164 497 A CA 1.551 53.642 52.037 0.091 0.000 0.644 497 A CB -0.970 18.114 19.000 0.140 0.000 0.805 497 A HN 0.175 nan 8.150 nan 0.000 0.449 498 N N -0.433 118.315 118.700 0.079 0.000 2.251 498 N HA 0.140 4.882 4.740 0.004 0.000 0.217 498 N C 1.166 176.695 175.510 0.032 0.000 1.124 498 N CA 0.273 53.375 53.050 0.085 0.000 0.843 498 N CB 0.523 39.074 38.487 0.108 0.000 1.024 498 N HN 0.226 nan 8.380 nan 0.000 0.501 499 V N 1.132 121.044 119.914 -0.004 0.000 2.233 499 V HA -0.282 3.841 4.120 0.004 0.000 0.247 499 V C 2.618 178.681 176.094 -0.053 0.000 1.050 499 V CA 1.828 64.103 62.300 -0.042 0.000 1.010 499 V CB -0.473 31.338 31.823 -0.021 0.000 0.637 499 V HN 0.361 nan 8.190 nan 0.000 0.444 500 Q N -0.972 118.803 119.800 -0.042 0.000 2.096 500 Q HA -0.272 4.071 4.340 0.004 0.000 0.204 500 Q C 2.165 178.022 176.000 -0.239 0.000 0.982 500 Q CA 2.440 58.167 55.803 -0.125 0.000 0.850 500 Q CB -0.238 28.436 28.738 -0.107 0.000 0.901 500 Q HN 0.647 nan 8.270 nan 0.000 0.422 501 F N 0.757 120.512 119.950 -0.326 0.000 2.146 501 F HA -0.159 4.371 4.527 0.004 0.000 0.298 501 F C 2.141 177.804 175.800 -0.227 0.000 1.096 501 F CA 1.892 59.674 58.000 -0.363 0.000 1.275 501 F CB -0.523 38.342 39.000 -0.224 0.000 1.008 501 F HN 0.011 nan 8.300 nan 0.000 0.480 502 T N 0.132 114.568 114.554 -0.197 0.000 2.699 502 T HA -0.257 4.095 4.350 0.004 0.000 0.268 502 T C 1.732 176.332 174.700 -0.168 0.000 1.036 502 T CA 1.970 63.940 62.100 -0.217 0.000 1.147 502 T CB -0.434 68.329 68.868 -0.174 0.000 0.862 502 T HN 0.397 nan 8.240 nan 0.000 0.446 503 E N 0.367 120.475 120.200 -0.153 0.000 2.085 503 E HA -0.080 4.273 4.350 0.004 0.000 0.194 503 E C 2.187 178.688 176.600 -0.164 0.000 0.994 503 E CA 0.938 57.273 56.400 -0.109 0.000 0.801 503 E CB -0.289 29.351 29.700 -0.100 0.000 0.743 503 E HN 0.495 nan 8.360 nan 0.000 0.453 504 I N 0.499 120.896 120.570 -0.289 0.000 2.179 504 I HA -0.344 3.829 4.170 0.004 0.000 0.242 504 I C 2.436 178.383 176.117 -0.283 0.000 1.088 504 I CA 0.704 61.837 61.300 -0.279 0.000 1.357 504 I CB -0.318 37.486 38.000 -0.328 0.000 1.051 504 I HN 0.284 nan 8.210 nan 0.000 0.409 505 C N 0.864 119.903 119.300 -0.435 0.000 2.413 505 C HA -0.163 4.299 4.460 0.004 0.000 0.276 505 C C 2.740 177.718 174.990 -0.021 0.000 1.236 505 C CA 0.653 59.469 59.018 -0.336 0.000 1.735 505 C CB -0.845 26.567 27.740 -0.548 0.000 2.031 505 C HN 0.424 nan 8.230 nan 0.000 0.474 506 I N 0.310 120.932 120.570 0.087 0.000 2.127 506 I HA -0.316 3.857 4.170 0.004 0.000 0.241 506 I C 2.810 178.934 176.117 0.013 0.000 1.075 506 I CA 1.792 63.167 61.300 0.125 0.000 1.334 506 I CB -0.763 37.306 38.000 0.114 0.000 1.040 506 I HN 0.477 nan 8.210 nan 0.000 0.405 507 Q N 0.481 120.254 119.800 -0.045 0.000 2.135 507 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 507 Q C 2.090 178.035 176.000 -0.091 0.000 0.981 507 Q CA 1.412 57.168 55.803 -0.079 0.000 0.856 507 Q CB 0.065 28.737 28.738 -0.110 0.000 0.902 507 Q HN 0.495 nan 8.270 nan 0.000 0.425 508 Q N -1.469 118.275 119.800 -0.093 0.000 2.436 508 Q HA 0.005 4.348 4.340 0.004 0.000 0.209 508 Q C 1.137 177.095 176.000 -0.069 0.000 0.965 508 Q CA 1.143 56.887 55.803 -0.098 0.000 0.910 508 Q CB 0.720 29.381 28.738 -0.128 0.000 0.980 508 Q HN 0.613 nan 8.270 nan 0.000 0.491 509 G N -0.542 108.244 108.800 -0.024 0.000 2.205 509 G HA2 -0.193 3.769 3.960 0.004 0.000 0.180 509 G HA3 -0.193 3.769 3.960 0.004 0.000 0.180 509 G C -0.556 174.377 174.900 0.054 0.000 1.004 509 G CA -0.327 44.767 45.100 -0.011 0.000 0.670 509 G HN 0.260 nan 8.290 nan 0.000 0.496 510 W N 3.912 125.144 121.300 -0.113 0.000 2.347 510 W HA 0.550 5.212 4.660 0.004 0.000 0.333 510 W C 0.172 176.661 176.519 -0.050 0.000 1.383 510 W CA -0.457 56.837 57.345 -0.085 0.000 1.283 510 W CB 0.669 30.076 29.460 -0.088 0.000 1.253 510 W HN -0.061 nan 8.180 nan 0.000 0.563 511 K N 6.654 126.802 120.400 -0.420 0.000 2.273 511 K HA 0.412 4.734 4.320 0.004 0.000 0.287 511 K C -0.046 175.950 176.600 -1.007 0.000 1.089 511 K CA -0.251 55.730 56.287 -0.509 0.000 0.909 511 K CB 0.370 32.691 32.500 -0.299 0.000 1.123 511 K HN 0.487 nan 8.250 nan 0.000 0.473 512 A N 4.856 127.113 122.820 -0.938 0.000 2.366 512 A HA 0.355 4.678 4.320 0.004 0.000 0.272 512 A C -1.365 175.875 177.584 -0.574 0.000 1.135 512 A CA -1.050 50.324 52.037 -1.105 0.000 0.804 512 A CB 0.251 18.984 19.000 -0.445 0.000 1.064 512 A HN 0.378 nan 8.150 nan 0.000 0.499 513 P HA -0.005 nan 4.420 nan 0.000 0.225 513 P C -0.110 177.042 177.300 -0.248 0.000 1.156 513 P CA 0.195 63.163 63.100 -0.220 0.000 0.787 513 P CB 0.074 31.737 31.700 -0.061 0.000 0.802 514 R N -1.226 119.035 120.500 -0.399 0.000 3.267 514 R HA -0.096 4.247 4.340 0.004 0.000 0.254 514 R C 0.629 176.724 176.300 -0.341 0.000 0.993 514 R CA 0.268 55.883 56.100 -0.808 0.000 0.670 514 R CB -2.420 27.435 30.300 -0.742 0.000 1.125 514 R HN 0.353 nan 8.270 nan 0.000 0.434 515 G N -0.612 108.164 108.800 -0.041 0.000 3.016 515 G HA2 0.430 4.393 3.960 0.004 0.000 0.270 515 G HA3 0.430 4.393 3.960 0.004 0.000 0.270 515 G C 0.185 175.162 174.900 0.129 0.000 1.352 515 G CA -0.526 44.601 45.100 0.045 0.000 1.060 515 G HN 0.206 nan 8.290 nan 0.000 0.538 516 R N -1.649 118.856 120.500 0.008 0.000 2.210 516 R HA 0.229 4.572 4.340 0.004 0.000 0.203 516 R C -0.199 175.780 176.300 -0.534 0.000 1.010 516 R CA 0.540 56.506 56.100 -0.224 0.000 1.008 516 R CB -0.021 30.067 30.300 -0.354 0.000 0.923 516 R HN 0.337 nan 8.270 nan 0.000 0.469 517 F N 1.239 121.211 119.950 0.035 0.000 2.646 517 F HA 0.293 4.822 4.527 0.004 0.000 0.336 517 F C -1.161 174.721 175.800 0.137 0.000 1.437 517 F CA -1.178 56.644 58.000 -0.297 0.000 1.142 517 F CB 0.996 39.558 39.000 -0.730 0.000 1.530 517 F HN -0.209 nan 8.300 nan 0.000 0.591 518 D N 1.774 122.460 120.400 0.476 0.000 2.280 518 D HA 0.220 4.862 4.640 0.004 0.000 0.243 518 D C 0.154 176.792 176.300 0.563 0.000 1.129 518 D CA -0.069 54.243 54.000 0.520 0.000 0.848 518 D CB 2.421 43.562 40.800 0.567 0.000 1.107 518 D HN -0.015 nan 8.370 nan 0.000 0.471 519 V N 3.588 123.768 119.914 0.444 0.000 2.529 519 V HA -0.017 4.106 4.120 0.004 0.000 0.292 519 V C 1.036 177.202 176.094 0.120 0.000 1.028 519 V CA -0.262 62.153 62.300 0.191 0.000 1.074 519 V CB 0.160 32.046 31.823 0.104 0.000 0.958 519 V HN 0.360 nan 8.190 nan 0.000 0.481 520 L N 8.417 129.603 121.223 -0.061 0.000 2.467 520 L HA 0.268 4.610 4.340 0.004 0.000 0.270 520 L C -1.647 175.052 176.870 -0.284 0.000 1.205 520 L CA -1.224 53.437 54.840 -0.298 0.000 0.828 520 L CB 0.590 42.566 42.059 -0.138 0.000 1.101 520 L HN 0.496 nan 8.230 nan 0.000 0.479 521 P HA 0.169 nan 4.420 nan 0.000 0.276 521 P C -0.895 176.349 177.300 -0.093 0.000 1.244 521 P CA -0.479 62.444 63.100 -0.294 0.000 0.801 521 P CB 0.801 32.194 31.700 -0.512 0.000 1.006 522 L N 1.514 122.763 121.223 0.044 0.000 2.380 522 L HA 0.241 4.583 4.340 0.004 0.000 0.273 522 L C 0.524 177.471 176.870 0.129 0.000 1.138 522 L CA -0.617 54.304 54.840 0.134 0.000 0.832 522 L CB 0.257 42.445 42.059 0.215 0.000 1.124 522 L HN 0.260 nan 8.230 nan 0.000 0.454 523 L N 5.341 126.671 121.223 0.178 0.000 2.318 523 L HA 0.526 4.868 4.340 0.004 0.000 0.277 523 L C -0.896 175.978 176.870 0.007 0.000 1.008 523 L CA -0.005 54.860 54.840 0.043 0.000 0.846 523 L CB 1.032 43.132 42.059 0.069 0.000 1.220 523 L HN 0.365 nan 8.230 nan 0.000 0.423 524 L N 4.586 125.784 121.223 -0.041 0.000 2.362 524 L HA 0.592 4.934 4.340 0.004 0.000 0.275 524 L C -0.462 176.318 176.870 -0.150 0.000 0.998 524 L CA -0.556 54.270 54.840 -0.024 0.000 0.820 524 L CB 1.917 44.012 42.059 0.060 0.000 1.270 524 L HN 0.585 nan 8.230 nan 0.000 0.415 525 Q N 2.846 122.566 119.800 -0.132 0.000 2.341 525 Q HA 0.728 5.071 4.340 0.004 0.000 0.268 525 Q C -1.325 174.514 176.000 -0.268 0.000 1.013 525 Q CA -0.578 55.114 55.803 -0.185 0.000 0.798 525 Q CB 2.037 30.771 28.738 -0.008 0.000 1.253 525 Q HN 0.782 nan 8.270 nan 0.000 0.457 526 A N 4.211 126.795 122.820 -0.393 0.000 2.317 526 A HA 0.377 4.700 4.320 0.004 0.000 0.327 526 A C 0.222 177.285 177.584 -0.868 0.000 1.178 526 A CA -0.316 51.186 52.037 -0.892 0.000 0.817 526 A CB 0.630 19.353 19.000 -0.462 0.000 1.189 526 A HN 1.132 nan 8.150 nan 0.000 0.489 527 N N 0.894 118.752 118.700 -1.403 0.000 2.725 527 N HA -0.250 4.493 4.740 0.004 0.000 0.249 527 N C 0.996 176.395 175.510 -0.185 0.000 1.103 527 N CA 1.329 54.094 53.050 -0.475 0.000 0.707 527 N CB -0.708 37.670 38.487 -0.182 0.000 1.043 527 N HN 2.208 nan 8.380 nan 0.000 0.553 528 G N -1.203 107.473 108.800 -0.206 0.000 2.184 528 G HA2 -0.330 3.632 3.960 0.004 0.000 0.264 528 G HA3 -0.330 3.632 3.960 0.004 0.000 0.264 528 G C 0.186 175.063 174.900 -0.039 0.000 0.975 528 G CA 0.578 45.613 45.100 -0.108 0.000 0.642 528 G HN 0.581 nan 8.290 nan 0.000 0.536 529 N N 1.217 119.857 118.700 -0.099 0.000 2.354 529 N HA 0.270 5.012 4.740 0.004 0.000 0.246 529 N C -0.053 175.397 175.510 -0.101 0.000 1.285 529 N CA -0.179 52.836 53.050 -0.059 0.000 0.925 529 N CB 0.294 38.735 38.487 -0.076 0.000 1.174 529 N HN 0.177 nan 8.380 nan 0.000 0.478 530 D N 1.309 121.665 120.400 -0.074 0.000 2.443 530 D HA 0.108 4.750 4.640 0.004 0.000 0.239 530 D C -1.786 174.293 176.300 -0.368 0.000 1.136 530 D CA -0.456 53.393 54.000 -0.251 0.000 0.879 530 D CB 0.145 40.965 40.800 0.033 0.000 1.195 530 D HN 0.285 nan 8.370 nan 0.000 0.443 531 P HA 0.165 nan 4.420 nan 0.000 0.274 531 P C -0.702 176.368 177.300 -0.383 0.000 1.246 531 P CA -0.284 62.445 63.100 -0.618 0.000 0.795 531 P CB 1.127 32.076 31.700 -1.251 0.000 1.006 532 E N 0.293 120.314 120.200 -0.298 0.000 2.288 532 E HA 0.473 4.825 4.350 0.004 0.000 0.268 532 E C -0.609 175.708 176.600 -0.473 0.000 0.885 532 E CA -0.928 55.260 56.400 -0.355 0.000 0.767 532 E CB 1.722 31.224 29.700 -0.330 0.000 1.220 532 E HN 0.332 nan 8.360 nan 0.000 0.427 533 L N 2.408 123.256 121.223 -0.624 0.000 2.375 533 L HA 0.522 4.864 4.340 0.004 0.000 0.271 533 L C -0.880 175.395 176.870 -0.992 0.000 1.107 533 L CA -0.234 54.277 54.840 -0.548 0.000 0.806 533 L CB 0.368 42.220 42.059 -0.344 0.000 1.146 533 L HN 0.472 nan 8.230 nan 0.000 0.447 534 F N 0.171 119.944 119.950 -0.295 0.000 2.641 534 F HA 0.307 4.836 4.527 0.004 0.000 0.308 534 F C -0.273 175.367 175.800 -0.268 0.000 1.105 534 F CA -0.676 57.039 58.000 -0.475 0.000 0.964 534 F CB 1.816 40.260 39.000 -0.927 0.000 1.294 534 F HN 0.321 nan 8.300 nan 0.000 0.442 535 Q N 3.315 123.100 119.800 -0.026 0.000 2.303 535 Q HA 0.542 4.885 4.340 0.004 0.000 0.257 535 Q C -0.752 175.409 176.000 0.268 0.000 0.941 535 Q CA -0.596 55.276 55.803 0.116 0.000 0.931 535 Q CB 1.069 29.889 28.738 0.136 0.000 1.215 535 Q HN 0.686 nan 8.270 nan 0.000 0.437 536 I N 6.604 127.353 120.570 0.298 0.000 2.683 536 I HA 0.030 4.202 4.170 0.004 0.000 0.286 536 I C -1.919 174.330 176.117 0.221 0.000 1.175 536 I CA -1.610 59.874 61.300 0.306 0.000 1.429 536 I CB 0.332 38.419 38.000 0.144 0.000 1.371 536 I HN 0.500 nan 8.210 nan 0.000 0.569 537 P HA 0.028 nan 4.420 nan 0.000 0.263 537 P C -2.009 175.355 177.300 0.105 0.000 1.195 537 P CA -0.836 62.353 63.100 0.148 0.000 0.762 537 P CB 0.127 31.896 31.700 0.115 0.000 0.799 538 P HA -0.216 nan 4.420 nan 0.000 0.216 538 P C 1.367 178.709 177.300 0.070 0.000 1.150 538 P CA 1.354 64.509 63.100 0.091 0.000 0.843 538 P CB -0.214 31.543 31.700 0.095 0.000 0.787 539 E N -0.408 119.829 120.200 0.061 0.000 2.333 539 E HA -0.148 4.205 4.350 0.004 0.000 0.198 539 E C 1.286 177.909 176.600 0.038 0.000 1.007 539 E CA 1.067 57.495 56.400 0.046 0.000 0.845 539 E CB -0.885 28.838 29.700 0.039 0.000 0.766 539 E HN 0.218 nan 8.360 nan 0.000 0.507 540 L N 0.910 122.157 121.223 0.040 0.000 2.567 540 L HA 0.107 4.450 4.340 0.004 0.000 0.225 540 L C 0.539 177.429 176.870 0.034 0.000 1.119 540 L CA 0.290 55.148 54.840 0.030 0.000 0.871 540 L CB 0.516 42.585 42.059 0.016 0.000 1.036 540 L HN -0.109 nan 8.230 nan 0.000 0.459 541 V N 1.588 121.527 119.914 0.042 0.000 2.304 541 V HA 0.205 4.327 4.120 0.004 0.000 0.262 541 V C -0.023 176.105 176.094 0.057 0.000 1.061 541 V CA -0.740 61.586 62.300 0.043 0.000 0.872 541 V CB 1.141 32.987 31.823 0.038 0.000 1.077 541 V HN -0.016 nan 8.190 nan 0.000 0.480 542 L N 5.743 127.002 121.223 0.061 0.000 2.331 542 L HA 0.484 4.827 4.340 0.004 0.000 0.278 542 L C 0.131 177.037 176.870 0.061 0.000 1.106 542 L CA 0.712 55.578 54.840 0.043 0.000 0.824 542 L CB 0.610 42.686 42.059 0.029 0.000 1.142 542 L HN 0.654 nan 8.230 nan 0.000 0.443 543 E N 3.248 123.464 120.200 0.027 0.000 2.312 543 E HA 0.590 4.942 4.350 0.004 0.000 0.267 543 E C -1.508 175.045 176.600 -0.079 0.000 0.894 543 E CA -0.978 55.438 56.400 0.027 0.000 0.773 543 E CB 2.532 32.285 29.700 0.088 0.000 1.241 543 E HN 0.358 nan 8.360 nan 0.000 0.432 544 V N 3.091 122.927 119.914 -0.131 0.000 2.407 544 V HA 0.312 4.435 4.120 0.004 0.000 0.291 544 V C -2.380 173.687 176.094 -0.046 0.000 1.018 544 V CA -2.102 60.077 62.300 -0.200 0.000 0.842 544 V CB 1.279 32.762 31.823 -0.566 0.000 0.996 544 V HN 0.542 nan 8.190 nan 0.000 0.426 545 P HA 0.243 nan 4.420 nan 0.000 0.271 545 P C -0.726 176.629 177.300 0.091 0.000 1.216 545 P CA -0.124 62.992 63.100 0.026 0.000 0.771 545 P CB 0.537 32.252 31.700 0.026 0.000 0.864 546 I N 4.429 125.099 120.570 0.166 0.000 2.315 546 I HA 0.346 4.518 4.170 0.004 0.000 0.291 546 I C 1.111 177.421 176.117 0.322 0.000 1.006 546 I CA -0.338 61.120 61.300 0.262 0.000 1.265 546 I CB 0.278 38.518 38.000 0.401 0.000 1.387 546 I HN 0.459 nan 8.210 nan 0.000 0.475 547 R N 5.193 125.837 120.500 0.241 0.000 2.888 547 R HA 0.538 4.881 4.340 0.004 0.000 0.264 547 R C -1.188 175.158 176.300 0.076 0.000 1.045 547 R CA -0.699 55.551 56.100 0.249 0.000 0.962 547 R CB 2.163 32.598 30.300 0.225 0.000 1.210 547 R HN 0.590 nan 8.270 nan 0.000 0.479 548 H N 1.184 120.162 119.070 -0.154 0.000 2.524 548 H HA 0.303 4.861 4.556 0.004 0.000 0.353 548 H C -1.770 173.230 175.328 -0.547 0.000 1.136 548 H CA -2.041 53.752 56.048 -0.425 0.000 1.193 548 H CB 2.567 32.014 29.762 -0.525 0.000 1.558 548 H HN 0.322 nan 8.280 nan 0.000 0.515 549 P HA -0.096 nan 4.420 nan 0.000 0.218 549 P C 0.400 177.387 177.300 -0.522 0.000 1.149 549 P CA 1.345 63.718 63.100 -1.213 0.000 0.817 549 P CB 0.689 31.576 31.700 -1.356 0.000 0.785 550 K N -2.189 118.014 120.400 -0.329 0.000 2.399 550 K HA 0.156 4.478 4.320 0.004 0.000 0.196 550 K C 0.198 176.690 176.600 -0.180 0.000 1.117 550 K CA 0.069 56.201 56.287 -0.259 0.000 0.965 550 K CB 0.242 32.521 32.500 -0.369 0.000 0.983 550 K HN 0.032 nan 8.250 nan 0.000 0.531 551 F N 2.497 122.359 119.950 -0.147 0.000 2.335 551 F HA 0.129 4.658 4.527 0.004 0.000 0.365 551 F C 1.123 176.598 175.800 -0.542 0.000 1.122 551 F CA -1.706 55.926 58.000 -0.613 0.000 1.151 551 F CB 0.820 39.029 39.000 -1.318 0.000 1.282 551 F HN -0.022 nan 8.300 nan 0.000 0.513 552 D N 3.725 124.047 120.400 -0.130 0.000 2.219 552 D HA -0.180 4.463 4.640 0.004 0.000 0.205 552 D C 2.038 178.364 176.300 0.044 0.000 0.970 552 D CA 1.152 55.144 54.000 -0.014 0.000 0.851 552 D CB -0.013 40.825 40.800 0.063 0.000 0.943 552 D HN 0.634 nan 8.370 nan 0.000 0.488 553 W N -0.563 120.831 121.300 0.157 0.000 2.611 553 W HA -0.061 4.601 4.660 0.004 0.000 0.251 553 W C 1.180 177.768 176.519 0.114 0.000 1.265 553 W CA -0.420 56.980 57.345 0.092 0.000 1.295 553 W CB -1.193 28.275 29.460 0.014 0.000 1.129 553 W HN -0.066 nan 8.180 nan 0.000 0.630 554 F N 3.822 123.663 119.950 -0.182 0.000 2.171 554 F HA -0.209 4.320 4.527 0.004 0.000 0.300 554 F C 2.662 178.536 175.800 0.124 0.000 1.090 554 F CA 2.851 60.825 58.000 -0.043 0.000 1.293 554 F CB -0.220 38.653 39.000 -0.212 0.000 1.013 554 F HN -0.121 nan 8.300 nan 0.000 0.486 555 K N -0.664 119.914 120.400 0.297 0.000 2.209 555 K HA -0.171 4.152 4.320 0.004 0.000 0.204 555 K C 1.197 177.885 176.600 0.147 0.000 1.048 555 K CA 1.854 58.276 56.287 0.225 0.000 0.940 555 K CB -0.589 32.015 32.500 0.173 0.000 0.729 555 K HN 0.201 nan 8.250 nan 0.000 0.451 556 D N 1.348 121.836 120.400 0.147 0.000 2.363 556 D HA -0.019 4.624 4.640 0.004 0.000 0.220 556 D C 1.760 178.095 176.300 0.059 0.000 0.994 556 D CA 0.557 54.621 54.000 0.107 0.000 0.890 556 D CB 0.050 40.924 40.800 0.124 0.000 0.906 556 D HN 0.282 nan 8.370 nan 0.000 0.530 557 L N 0.140 121.369 121.223 0.010 0.000 2.450 557 L HA -0.014 4.329 4.340 0.004 0.000 0.224 557 L C 1.624 178.502 176.870 0.013 0.000 1.149 557 L CA 0.684 55.489 54.840 -0.058 0.000 0.816 557 L CB -0.605 41.304 42.059 -0.251 0.000 0.932 557 L HN 0.080 nan 8.230 nan 0.000 0.449 558 G N 0.680 109.514 108.800 0.056 0.000 2.198 558 G HA2 -0.283 3.679 3.960 0.004 0.000 0.260 558 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 558 G C 0.114 175.097 174.900 0.139 0.000 1.025 558 G CA -0.058 45.106 45.100 0.108 0.000 0.769 558 G HN 0.264 nan 8.290 nan 0.000 0.507 559 L N -0.379 120.878 121.223 0.057 0.000 2.350 559 L HA 0.678 5.020 4.340 0.004 0.000 0.275 559 L C 0.745 177.525 176.870 -0.150 0.000 1.099 559 L CA -0.376 54.436 54.840 -0.046 0.000 0.808 559 L CB 1.210 43.219 42.059 -0.084 0.000 1.149 559 L HN 0.477 nan 8.230 nan 0.000 0.442 560 K N 1.287 121.379 120.400 -0.513 0.000 2.495 560 K HA 0.591 4.913 4.320 0.004 0.000 0.268 560 K C -1.692 174.908 176.600 0.001 0.000 1.008 560 K CA -1.076 55.062 56.287 -0.248 0.000 0.882 560 K CB 2.445 34.760 32.500 -0.309 0.000 1.443 560 K HN 0.519 nan 8.250 nan 0.000 0.447 561 W N 1.331 122.616 121.300 -0.025 0.000 3.075 561 W HA 0.351 5.014 4.660 0.005 0.000 0.334 561 W C -1.333 175.272 176.519 0.145 0.000 1.243 561 W CA -0.851 56.554 57.345 0.100 0.000 1.170 561 W CB 1.802 31.213 29.460 -0.082 0.000 1.452 561 W HN 0.709 nan 8.180 nan 0.000 0.572 562 Y N 0.051 120.339 120.300 -0.020 0.000 2.335 562 Y HA 0.596 5.148 4.550 0.004 0.000 0.323 562 Y C 0.966 177.090 175.900 0.373 0.000 1.224 562 Y CA -0.140 57.988 58.100 0.047 0.000 1.241 562 Y CB 0.393 38.741 38.460 -0.187 0.000 1.235 562 Y HN 0.427 nan 8.280 nan 0.000 0.492 563 G N 1.172 110.207 108.800 0.393 0.000 2.551 563 G HA2 -0.008 3.955 3.960 0.004 0.000 0.216 563 G HA3 -0.008 3.955 3.960 0.004 0.000 0.216 563 G C -0.269 174.983 174.900 0.587 0.000 1.137 563 G CA 0.041 45.433 45.100 0.486 0.000 0.798 563 G HN 0.524 nan 8.290 nan 0.000 0.536 564 L N 2.676 124.198 121.223 0.497 0.000 2.264 564 L HA 0.475 4.817 4.340 0.004 0.000 0.287 564 L C -2.311 174.714 176.870 0.259 0.000 1.039 564 L CA -2.701 52.326 54.840 0.312 0.000 0.829 564 L CB 1.527 43.704 42.059 0.196 0.000 1.211 564 L HN -0.169 nan 8.230 nan 0.000 0.427 565 P HA 0.383 nan 4.420 nan 0.000 0.287 565 P C -1.422 175.779 177.300 -0.165 0.000 1.294 565 P CA -0.360 62.593 63.100 -0.246 0.000 0.776 565 P CB 1.478 32.629 31.700 -0.915 0.000 0.889 566 A N 4.160 126.883 122.820 -0.162 0.000 2.569 566 A HA 0.397 4.720 4.320 0.004 0.000 0.282 566 A C -0.524 176.818 177.584 -0.402 0.000 1.165 566 A CA -0.613 51.265 52.037 -0.264 0.000 0.747 566 A CB 0.757 19.631 19.000 -0.211 0.000 1.215 566 A HN 0.286 nan 8.150 nan 0.000 0.431 567 V N 2.898 122.389 119.914 -0.705 0.000 2.521 567 V HA 0.261 4.383 4.120 0.004 0.000 0.286 567 V C 1.252 176.910 176.094 -0.727 0.000 1.034 567 V CA 1.179 63.005 62.300 -0.790 0.000 1.045 567 V CB 1.069 32.221 31.823 -1.118 0.000 0.974 567 V HN 1.098 nan 8.190 nan 0.000 0.480 568 S N 1.909 117.380 115.700 -0.382 0.000 2.666 568 S HA 0.056 4.528 4.470 0.004 0.000 0.239 568 S C 0.857 175.394 174.600 -0.105 0.000 1.031 568 S CA -0.039 58.027 58.200 -0.223 0.000 1.015 568 S CB -0.086 63.019 63.200 -0.158 0.000 0.981 568 S HN 0.807 nan 8.310 nan 0.000 0.547 569 N N 1.103 119.739 118.700 -0.107 0.000 2.203 569 N HA 0.288 5.031 4.740 0.004 0.000 0.207 569 N C 0.064 175.590 175.510 0.026 0.000 1.130 569 N CA -0.271 52.753 53.050 -0.044 0.000 0.861 569 N CB -0.288 38.159 38.487 -0.066 0.000 1.005 569 N HN 0.381 nan 8.380 nan 0.000 0.507 570 M N 0.384 120.024 119.600 0.065 0.000 2.371 570 M HA 0.363 4.845 4.480 0.004 0.000 0.301 570 M C -0.437 175.990 176.300 0.211 0.000 1.173 570 M CA -0.866 54.532 55.300 0.163 0.000 1.020 570 M CB 1.883 34.613 32.600 0.217 0.000 1.490 570 M HN 0.021 nan 8.290 nan 0.000 0.485 571 L N 2.141 123.494 121.223 0.216 0.000 2.322 571 L HA 0.555 4.898 4.340 0.004 0.000 0.281 571 L C -1.517 175.489 176.870 0.228 0.000 1.014 571 L CA -1.000 53.958 54.840 0.196 0.000 0.815 571 L CB 1.410 43.532 42.059 0.105 0.000 1.247 571 L HN 0.577 nan 8.230 nan 0.000 0.421 572 L N 4.904 126.263 121.223 0.226 0.000 2.265 572 L HA 0.437 4.780 4.340 0.004 0.000 0.289 572 L C -0.417 176.489 176.870 0.060 0.000 1.033 572 L CA 0.199 55.067 54.840 0.047 0.000 0.814 572 L CB 1.274 43.367 42.059 0.057 0.000 1.203 572 L HN 0.707 nan 8.230 nan 0.000 0.423 573 E N 5.875 126.032 120.200 -0.071 0.000 2.134 573 E HA 0.498 4.850 4.350 0.004 0.000 0.278 573 E C -1.391 175.140 176.600 -0.116 0.000 0.959 573 E CA -0.471 55.895 56.400 -0.056 0.000 0.783 573 E CB 0.880 30.541 29.700 -0.065 0.000 1.095 573 E HN 0.731 nan 8.360 nan 0.000 0.399 574 I N 3.901 124.404 120.570 -0.112 0.000 2.468 574 I HA 0.312 4.484 4.170 0.004 0.000 0.285 574 I C 0.655 176.515 176.117 -0.428 0.000 1.039 574 I CA -0.678 60.420 61.300 -0.336 0.000 1.074 574 I CB 1.959 39.738 38.000 -0.367 0.000 1.228 574 I HN 0.884 nan 8.210 nan 0.000 0.436 575 G N 4.222 112.755 108.800 -0.444 0.000 2.341 575 G HA2 -0.131 3.832 3.960 0.004 0.000 0.292 575 G HA3 -0.131 3.832 3.960 0.004 0.000 0.292 575 G C 1.036 175.968 174.900 0.053 0.000 1.021 575 G CA 0.724 45.752 45.100 -0.120 0.000 0.905 575 G HN 1.546 nan 8.290 nan 0.000 0.508 576 G N -2.065 106.727 108.800 -0.013 0.000 2.205 576 G HA2 -0.250 3.713 3.960 0.004 0.000 0.261 576 G HA3 -0.250 3.713 3.960 0.004 0.000 0.261 576 G C 0.533 175.396 174.900 -0.062 0.000 0.980 576 G CA 0.644 45.746 45.100 0.005 0.000 0.632 576 G HN 1.364 nan 8.290 nan 0.000 0.533 577 L N 0.539 121.669 121.223 -0.155 0.000 2.375 577 L HA 0.577 4.920 4.340 0.004 0.000 0.271 577 L C 0.379 177.045 176.870 -0.340 0.000 1.107 577 L CA -0.434 54.209 54.840 -0.329 0.000 0.806 577 L CB 0.982 42.722 42.059 -0.532 0.000 1.146 577 L HN 0.135 nan 8.230 nan 0.000 0.447 578 E N 2.485 122.419 120.200 -0.442 0.000 2.145 578 E HA 0.309 4.661 4.350 0.004 0.000 0.262 578 E C -1.442 174.927 176.600 -0.385 0.000 0.883 578 E CA -0.325 55.905 56.400 -0.282 0.000 0.748 578 E CB 1.264 30.875 29.700 -0.148 0.000 1.140 578 E HN 0.294 nan 8.360 nan 0.000 0.417 579 F N 2.063 121.993 119.950 -0.034 0.000 2.309 579 F HA 0.076 4.605 4.527 0.004 0.000 0.366 579 F C 1.602 177.444 175.800 0.070 0.000 1.104 579 F CA -0.427 57.577 58.000 0.006 0.000 1.179 579 F CB 0.861 39.849 39.000 -0.020 0.000 1.437 579 F HN 0.391 nan 8.300 nan 0.000 0.528 580 S N 1.110 116.921 115.700 0.185 0.000 2.515 580 S HA 0.246 4.718 4.470 0.004 0.000 0.231 580 S C 0.788 175.512 174.600 0.207 0.000 0.987 580 S CA 0.229 58.526 58.200 0.162 0.000 0.936 580 S CB 0.051 63.319 63.200 0.112 0.000 0.766 580 S HN 0.465 nan 8.310 nan 0.000 0.528 581 A N 0.923 123.918 122.820 0.293 0.000 2.410 581 A HA 0.594 4.917 4.320 0.004 0.000 0.289 581 A C -0.103 177.726 177.584 0.409 0.000 1.200 581 A CA -0.640 51.601 52.037 0.341 0.000 0.751 581 A CB 0.328 19.547 19.000 0.364 0.000 1.161 581 A HN 1.000 nan 8.150 nan 0.000 0.459 582 C N 0.698 120.188 119.300 0.316 0.000 3.181 582 C HA 0.453 4.915 4.460 0.004 0.000 0.216 582 C C -2.720 172.416 174.990 0.244 0.000 1.834 582 C CA -1.824 57.355 59.018 0.269 0.000 1.208 582 C CB -0.407 27.525 27.740 0.320 0.000 2.103 582 C HN 0.568 nan 8.230 nan 0.000 0.579 583 P HA 0.212 nan 4.420 nan 0.000 0.262 583 P C -0.531 176.811 177.300 0.070 0.000 1.182 583 P CA 1.168 64.246 63.100 -0.035 0.000 0.761 583 P CB 0.271 31.922 31.700 -0.083 0.000 0.795 584 F N -0.004 119.889 119.950 -0.094 0.000 2.603 584 F HA 0.791 5.321 4.527 0.004 0.000 0.317 584 F C -0.683 175.041 175.800 -0.128 0.000 1.066 584 F CA -1.270 56.681 58.000 -0.081 0.000 0.941 584 F CB 1.600 40.427 39.000 -0.290 0.000 1.291 584 F HN 0.391 nan 8.300 nan 0.000 0.472 585 S N 0.087 115.890 115.700 0.171 0.000 2.541 585 S HA 0.922 5.395 4.470 0.004 0.000 0.271 585 S C -0.745 173.822 174.600 -0.054 0.000 1.133 585 S CA -0.163 58.065 58.200 0.046 0.000 0.876 585 S CB 1.435 64.741 63.200 0.177 0.000 1.105 585 S HN 1.466 nan 8.310 nan 0.000 0.470 586 G N 0.245 108.961 108.800 -0.140 0.000 3.377 586 G HA2 0.752 4.715 3.960 0.004 0.000 0.182 586 G HA3 0.752 4.715 3.960 0.004 0.000 0.182 586 G C -1.382 173.515 174.900 -0.005 0.000 1.166 586 G CA -0.381 44.567 45.100 -0.253 0.000 0.771 586 G HN 1.081 nan 8.290 nan 0.000 0.701 587 W N -1.605 119.705 121.300 0.016 0.000 3.029 587 W HA 0.803 5.465 4.660 0.004 0.000 0.339 587 W C -1.543 174.988 176.519 0.021 0.000 1.198 587 W CA -2.169 55.203 57.345 0.045 0.000 1.148 587 W CB 0.517 30.044 29.460 0.112 0.000 1.451 587 W HN 0.421 nan 8.180 nan 0.000 0.564 588 Y N 2.488 122.983 120.300 0.325 0.000 2.309 588 Y HA 0.272 4.824 4.550 0.004 0.000 0.327 588 Y C 0.977 176.940 175.900 0.104 0.000 1.172 588 Y CA -0.707 57.456 58.100 0.105 0.000 1.280 588 Y CB 1.320 39.740 38.460 -0.067 0.000 1.234 588 Y HN 0.372 nan 8.280 nan 0.000 0.512 589 M N 2.646 122.390 119.600 0.241 0.000 2.233 589 M HA 0.272 4.755 4.480 0.004 0.000 0.355 589 M C 1.160 177.458 176.300 -0.004 0.000 1.191 589 M CA 0.114 55.489 55.300 0.125 0.000 1.101 589 M CB 1.111 33.767 32.600 0.093 0.000 1.592 589 M HN 0.922 nan 8.290 nan 0.000 0.461 590 G N 1.409 110.166 108.800 -0.072 0.000 2.469 590 G HA2 -0.261 3.702 3.960 0.004 0.000 0.220 590 G HA3 -0.261 3.702 3.960 0.004 0.000 0.220 590 G C 1.169 175.913 174.900 -0.259 0.000 1.136 590 G CA 1.556 46.524 45.100 -0.220 0.000 0.759 590 G HN 0.882 nan 8.290 nan 0.000 0.562 591 T N -0.776 113.666 114.554 -0.187 0.000 2.881 591 T HA -0.033 4.320 4.350 0.004 0.000 0.270 591 T C 1.915 176.458 174.700 -0.262 0.000 1.068 591 T CA 1.526 63.476 62.100 -0.249 0.000 1.131 591 T CB -0.264 68.428 68.868 -0.293 0.000 0.871 591 T HN 0.507 nan 8.240 nan 0.000 0.479 592 E N 1.037 121.108 120.200 -0.214 0.000 2.097 592 E HA -0.094 4.258 4.350 0.004 0.000 0.196 592 E C 2.065 178.411 176.600 -0.422 0.000 1.000 592 E CA 1.603 57.891 56.400 -0.187 0.000 0.804 592 E CB -0.379 29.357 29.700 0.060 0.000 0.740 592 E HN 0.622 nan 8.360 nan 0.000 0.454 593 I N -0.007 120.131 120.570 -0.720 0.000 2.270 593 I HA -0.055 4.117 4.170 0.004 0.000 0.239 593 I C 2.589 178.146 176.117 -0.933 0.000 1.080 593 I CA 1.019 61.613 61.300 -1.176 0.000 1.383 593 I CB -0.493 36.618 38.000 -1.481 0.000 1.097 593 I HN 0.097 nan 8.210 nan 0.000 0.420 594 G N 0.532 108.989 108.800 -0.572 0.000 2.421 594 G HA2 -0.078 3.885 3.960 0.004 0.000 0.217 594 G HA3 -0.078 3.885 3.960 0.004 0.000 0.217 594 G C 1.619 176.446 174.900 -0.121 0.000 1.143 594 G CA 0.739 45.688 45.100 -0.252 0.000 0.784 594 G HN 0.203 nan 8.290 nan 0.000 0.541 595 V N 0.409 120.210 119.914 -0.189 0.000 2.341 595 V HA 0.048 4.171 4.120 0.004 0.000 0.240 595 V C 2.818 178.843 176.094 -0.115 0.000 1.035 595 V CA 1.075 63.295 62.300 -0.133 0.000 1.033 595 V CB -0.318 31.401 31.823 -0.175 0.000 0.678 595 V HN 0.116 nan 8.190 nan 0.000 0.464 596 R N 0.576 120.975 120.500 -0.168 0.000 2.052 596 R HA -0.020 4.322 4.340 0.004 0.000 0.226 596 R C 1.994 178.247 176.300 -0.078 0.000 1.145 596 R CA 1.428 57.457 56.100 -0.118 0.000 0.952 596 R CB -1.157 29.065 30.300 -0.129 0.000 0.847 596 R HN 0.476 nan 8.270 nan 0.000 0.431 597 D N 0.166 120.437 120.400 -0.214 0.000 2.117 597 D HA -0.155 4.487 4.640 0.004 0.000 0.197 597 D C 2.013 178.379 176.300 0.110 0.000 0.987 597 D CA 1.314 55.208 54.000 -0.177 0.000 0.829 597 D CB -0.196 40.092 40.800 -0.853 0.000 0.961 597 D HN 0.378 nan 8.370 nan 0.000 0.460 598 Y N -0.542 119.692 120.300 -0.110 0.000 2.347 598 Y HA -0.002 4.551 4.550 0.004 0.000 0.294 598 Y C 2.278 178.233 175.900 0.091 0.000 1.117 598 Y CA 0.146 58.260 58.100 0.024 0.000 1.184 598 Y CB 0.417 38.857 38.460 -0.033 0.000 1.047 598 Y HN 0.012 nan 8.280 nan 0.000 0.546 599 C N -0.795 118.619 119.300 0.190 0.000 3.065 599 C HA 0.158 4.621 4.460 0.004 0.000 0.285 599 C C 0.194 175.229 174.990 0.076 0.000 1.257 599 C CA -0.709 58.383 59.018 0.124 0.000 1.691 599 C CB -0.676 27.111 27.740 0.079 0.000 2.089 599 C HN 0.239 nan 8.230 nan 0.000 0.630 600 D N 1.694 122.134 120.400 0.066 0.000 2.488 600 D HA -0.016 4.627 4.640 0.004 0.000 0.238 600 D C 0.843 177.181 176.300 0.063 0.000 1.138 600 D CA 0.593 54.619 54.000 0.044 0.000 0.873 600 D CB 0.321 41.146 40.800 0.041 0.000 1.183 600 D HN 0.396 nan 8.370 nan 0.000 0.458 601 N N 0.086 118.811 118.700 0.042 0.000 2.149 601 N HA -0.180 4.562 4.740 0.004 0.000 0.188 601 N C 1.221 176.758 175.510 0.044 0.000 1.019 601 N CA 1.108 54.185 53.050 0.044 0.000 0.857 601 N CB 0.087 38.593 38.487 0.031 0.000 0.997 601 N HN 0.307 nan 8.380 nan 0.000 0.426 602 S N -0.398 115.327 115.700 0.041 0.000 2.605 602 S HA 0.267 4.739 4.470 0.004 0.000 0.217 602 S C 0.840 175.465 174.600 0.043 0.000 0.958 602 S CA -0.375 57.846 58.200 0.036 0.000 0.919 602 S CB 0.392 63.612 63.200 0.034 0.000 0.780 602 S HN 0.086 nan 8.310 nan 0.000 0.507 603 R N 0.178 120.719 120.500 0.069 0.000 2.769 603 R HA 0.407 4.750 4.340 0.004 0.000 0.117 603 R C 0.766 177.109 176.300 0.073 0.000 1.152 603 R CA -0.528 55.635 56.100 0.104 0.000 0.887 603 R CB -1.031 29.390 30.300 0.202 0.000 1.099 603 R HN 0.271 nan 8.270 nan 0.000 0.398 604 Y N 1.602 122.021 120.300 0.199 0.000 2.352 604 Y HA -0.045 4.507 4.550 0.004 0.000 0.292 604 Y C 0.748 176.716 175.900 0.113 0.000 1.136 604 Y CA 1.424 59.635 58.100 0.184 0.000 1.227 604 Y CB -0.131 38.501 38.460 0.288 0.000 0.991 604 Y HN 0.555 nan 8.280 nan 0.000 0.545 605 N N 0.814 119.654 118.700 0.233 0.000 2.708 605 N HA -0.212 4.531 4.740 0.004 0.000 0.255 605 N C 0.410 176.003 175.510 0.138 0.000 1.046 605 N CA 0.391 53.529 53.050 0.148 0.000 0.715 605 N CB -1.066 37.478 38.487 0.095 0.000 0.895 605 N HN 0.628 nan 8.380 nan 0.000 0.545 606 I N -2.594 118.064 120.570 0.147 0.000 3.883 606 I HA 0.076 4.248 4.170 0.004 0.000 0.326 606 I C 1.811 177.995 176.117 0.112 0.000 1.283 606 I CA -0.387 60.970 61.300 0.096 0.000 1.161 606 I CB -0.039 37.975 38.000 0.023 0.000 1.012 606 I HN 0.194 nan 8.210 nan 0.000 0.421 607 L N 1.289 122.602 121.223 0.150 0.000 2.013 607 L HA -0.206 4.136 4.340 0.004 0.000 0.212 607 L C 2.704 179.751 176.870 0.296 0.000 1.073 607 L CA 1.864 56.826 54.840 0.204 0.000 0.753 607 L CB -0.521 41.633 42.059 0.157 0.000 0.890 607 L HN 0.390 nan 8.230 nan 0.000 0.432 608 E N -0.313 120.043 120.200 0.261 0.000 2.017 608 E HA -0.298 4.055 4.350 0.004 0.000 0.193 608 E C 2.047 178.660 176.600 0.022 0.000 0.997 608 E CA 1.469 57.970 56.400 0.169 0.000 0.804 608 E CB -0.154 29.598 29.700 0.088 0.000 0.757 608 E HN 0.472 nan 8.360 nan 0.000 0.448 609 E N 0.762 120.961 120.200 -0.001 0.000 2.130 609 E HA -0.192 4.161 4.350 0.004 0.000 0.196 609 E C 2.151 178.681 176.600 -0.117 0.000 0.998 609 E CA 1.190 57.544 56.400 -0.077 0.000 0.806 609 E CB 0.161 29.820 29.700 -0.068 0.000 0.738 609 E HN 0.025 nan 8.360 nan 0.000 0.459 610 V N 1.036 120.936 119.914 -0.023 0.000 2.307 610 V HA -0.241 3.882 4.120 0.004 0.000 0.245 610 V C 2.460 178.551 176.094 -0.004 0.000 1.045 610 V CA 1.806 64.123 62.300 0.030 0.000 1.024 610 V CB -0.746 31.197 31.823 0.200 0.000 0.651 610 V HN 0.445 nan 8.190 nan 0.000 0.449 611 A N -0.557 122.309 122.820 0.076 0.000 1.972 611 A HA -0.213 4.110 4.320 0.004 0.000 0.219 611 A C 2.288 179.786 177.584 -0.143 0.000 1.169 611 A CA 1.744 53.818 52.037 0.062 0.000 0.635 611 A CB -0.405 18.765 19.000 0.283 0.000 0.810 611 A HN 0.530 nan 8.150 nan 0.000 0.446 612 K N -0.078 120.194 120.400 -0.213 0.000 2.009 612 K HA -0.140 4.183 4.320 0.004 0.000 0.210 612 K C 1.924 178.302 176.600 -0.369 0.000 1.049 612 K CA 1.531 57.652 56.287 -0.277 0.000 0.929 612 K CB -0.191 32.158 32.500 -0.252 0.000 0.714 612 K HN 0.340 nan 8.250 nan 0.000 0.440 613 K N 0.357 120.437 120.400 -0.534 0.000 2.209 613 K HA -0.060 4.263 4.320 0.004 0.000 0.204 613 K C 1.907 177.935 176.600 -0.953 0.000 1.048 613 K CA 1.068 56.766 56.287 -0.983 0.000 0.940 613 K CB -0.049 31.449 32.500 -1.670 0.000 0.729 613 K HN 0.244 nan 8.250 nan 0.000 0.451 614 M N 0.266 119.551 119.600 -0.524 0.000 2.595 614 M HA -0.057 4.425 4.480 0.004 0.000 0.248 614 M C -0.259 175.931 176.300 -0.183 0.000 1.119 614 M CA 0.379 55.519 55.300 -0.267 0.000 1.079 614 M CB -0.140 32.408 32.600 -0.086 0.000 1.472 614 M HN 0.036 nan 8.290 nan 0.000 0.501 615 D N 1.521 121.790 120.400 -0.218 0.000 2.723 615 D HA -0.152 4.490 4.640 0.004 0.000 0.236 615 D C -0.860 175.381 176.300 -0.098 0.000 1.138 615 D CA 0.429 54.334 54.000 -0.158 0.000 0.676 615 D CB -0.915 39.806 40.800 -0.131 0.000 1.069 615 D HN 0.299 nan 8.370 nan 0.000 0.430 616 L N -0.122 121.051 121.223 -0.083 0.000 2.418 616 L HA 0.280 4.622 4.340 0.004 0.000 0.265 616 L C 1.082 177.899 176.870 -0.088 0.000 1.143 616 L CA -0.656 54.171 54.840 -0.022 0.000 0.809 616 L CB 0.452 42.564 42.059 0.088 0.000 1.124 616 L HN 0.051 nan 8.230 nan 0.000 0.456 617 D N 2.342 122.721 120.400 -0.035 0.000 2.349 617 D HA 0.051 4.694 4.640 0.004 0.000 0.266 617 D C 0.372 176.578 176.300 -0.156 0.000 1.293 617 D CA 0.474 54.434 54.000 -0.067 0.000 0.926 617 D CB 0.828 41.631 40.800 0.005 0.000 1.090 617 D HN 0.411 nan 8.370 nan 0.000 0.502 618 M N 2.951 122.332 119.600 -0.366 0.000 2.371 618 M HA 0.135 4.618 4.480 0.004 0.000 0.246 618 M C 1.605 177.672 176.300 -0.388 0.000 1.103 618 M CA -0.121 54.702 55.300 -0.796 0.000 1.010 618 M CB 0.593 32.587 32.600 -1.010 0.000 1.457 618 M HN 0.189 nan 8.290 nan 0.000 0.486 619 R N 1.510 121.915 120.500 -0.157 0.000 2.193 619 R HA 0.012 4.355 4.340 0.004 0.000 0.213 619 R C 0.075 176.400 176.300 0.042 0.000 1.055 619 R CA 0.795 56.861 56.100 -0.055 0.000 0.995 619 R CB 0.146 30.419 30.300 -0.045 0.000 0.893 619 R HN 0.302 nan 8.270 nan 0.000 0.459 620 K N -0.386 120.079 120.400 0.107 0.000 2.443 620 K HA 0.225 4.547 4.320 0.004 0.000 0.252 620 K C 0.396 177.157 176.600 0.269 0.000 0.933 620 K CA -0.426 55.955 56.287 0.156 0.000 0.792 620 K CB 1.907 34.464 32.500 0.095 0.000 1.185 620 K HN -0.161 nan 8.250 nan 0.000 0.425 621 T N -1.425 113.265 114.554 0.227 0.000 2.822 621 T HA -0.246 4.107 4.350 0.004 0.000 0.270 621 T C 1.768 176.511 174.700 0.072 0.000 1.064 621 T CA 1.882 64.064 62.100 0.136 0.000 1.131 621 T CB -0.511 68.383 68.868 0.043 0.000 0.858 621 T HN 0.658 nan 8.240 nan 0.000 0.483 622 S N 1.714 117.465 115.700 0.086 0.000 2.555 622 S HA -0.008 4.464 4.470 0.004 0.000 0.230 622 S C 2.078 176.722 174.600 0.073 0.000 0.978 622 S CA 0.636 58.870 58.200 0.058 0.000 0.934 622 S CB -0.728 62.500 63.200 0.047 0.000 0.766 622 S HN 0.779 nan 8.310 nan 0.000 0.533 623 S N 1.774 117.550 115.700 0.126 0.000 2.561 623 S HA 0.199 4.672 4.470 0.004 0.000 0.225 623 S C 0.953 175.627 174.600 0.122 0.000 0.977 623 S CA 0.221 58.501 58.200 0.134 0.000 0.926 623 S CB -1.023 62.288 63.200 0.186 0.000 0.769 623 S HN 0.647 nan 8.310 nan 0.000 0.533 624 L N 0.726 121.991 121.223 0.071 0.000 3.717 624 L HA -0.177 4.165 4.340 0.004 0.000 0.414 624 L C 1.651 178.529 176.870 0.014 0.000 1.228 624 L CA 0.649 55.480 54.840 -0.015 0.000 0.918 624 L CB -2.569 39.490 42.059 -0.000 0.000 1.865 624 L HN 0.734 nan 8.230 nan 0.000 0.922 625 W N 0.192 121.506 121.300 0.024 0.000 2.338 625 W HA -0.163 4.500 4.660 0.004 0.000 0.304 625 W C 1.721 178.262 176.519 0.035 0.000 1.212 625 W CA 1.488 58.848 57.345 0.026 0.000 1.264 625 W CB -0.735 28.732 29.460 0.011 0.000 1.142 625 W HN 0.285 nan 8.180 nan 0.000 0.512 626 K N 0.991 120.954 120.400 -0.728 0.000 2.057 626 K HA -0.154 4.169 4.320 0.004 0.000 0.206 626 K C 1.521 177.993 176.600 -0.213 0.000 1.050 626 K CA 2.276 58.187 56.287 -0.626 0.000 0.935 626 K CB -0.389 31.582 32.500 -0.881 0.000 0.715 626 K HN 0.066 nan 8.250 nan 0.000 0.439 627 D N 0.832 121.127 120.400 -0.174 0.000 2.117 627 D HA -0.151 4.492 4.640 0.004 0.000 0.197 627 D C 2.022 178.333 176.300 0.017 0.000 0.987 627 D CA 1.073 55.034 54.000 -0.065 0.000 0.829 627 D CB -0.025 40.742 40.800 -0.055 0.000 0.961 627 D HN 0.207 nan 8.370 nan 0.000 0.460 628 Q N 0.191 120.026 119.800 0.059 0.000 2.020 628 Q HA -0.101 4.242 4.340 0.004 0.000 0.202 628 Q C 2.354 178.456 176.000 0.170 0.000 0.982 628 Q CA 1.370 57.248 55.803 0.126 0.000 0.838 628 Q CB -0.226 28.606 28.738 0.157 0.000 0.899 628 Q HN 0.313 nan 8.270 nan 0.000 0.423 629 A N 0.902 123.836 122.820 0.189 0.000 1.933 629 A HA -0.186 4.136 4.320 0.004 0.000 0.218 629 A C 2.054 179.762 177.584 0.208 0.000 1.175 629 A CA 1.140 53.319 52.037 0.236 0.000 0.628 629 A CB -0.626 18.534 19.000 0.265 0.000 0.814 629 A HN 0.339 nan 8.150 nan 0.000 0.444 630 L N 0.009 121.306 121.223 0.124 0.000 2.012 630 L HA -0.138 4.205 4.340 0.004 0.000 0.210 630 L C 2.410 179.341 176.870 0.101 0.000 1.073 630 L CA 2.057 56.951 54.840 0.089 0.000 0.748 630 L CB -0.532 41.535 42.059 0.013 0.000 0.891 630 L HN 0.170 nan 8.230 nan 0.000 0.431 631 V N -0.297 119.679 119.914 0.105 0.000 2.343 631 V HA -0.216 3.907 4.120 0.004 0.000 0.247 631 V C 2.624 178.807 176.094 0.148 0.000 1.051 631 V CA 1.693 64.059 62.300 0.110 0.000 1.036 631 V CB -0.755 31.132 31.823 0.107 0.000 0.654 631 V HN 0.445 nan 8.190 nan 0.000 0.451 632 E N 0.108 120.441 120.200 0.221 0.000 2.077 632 E HA -0.171 4.182 4.350 0.004 0.000 0.193 632 E C 2.141 178.889 176.600 0.247 0.000 0.989 632 E CA 1.350 57.937 56.400 0.311 0.000 0.800 632 E CB -0.343 29.622 29.700 0.441 0.000 0.746 632 E HN 0.586 nan 8.360 nan 0.000 0.452 633 I N 1.657 122.389 120.570 0.269 0.000 2.226 633 I HA -0.253 3.920 4.170 0.004 0.000 0.245 633 I C 2.121 178.305 176.117 0.111 0.000 1.100 633 I CA 0.866 62.330 61.300 0.273 0.000 1.374 633 I CB -0.270 37.960 38.000 0.383 0.000 1.057 633 I HN 0.058 nan 8.210 nan 0.000 0.413 634 N N 0.787 119.533 118.700 0.077 0.000 2.244 634 N HA -0.096 4.647 4.740 0.004 0.000 0.183 634 N C 2.002 177.503 175.510 -0.015 0.000 1.016 634 N CA 1.307 54.363 53.050 0.009 0.000 0.866 634 N CB -0.049 38.440 38.487 0.002 0.000 0.980 634 N HN 0.352 nan 8.380 nan 0.000 0.430 635 I N 1.427 121.985 120.570 -0.021 0.000 2.226 635 I HA -0.242 3.930 4.170 0.004 0.000 0.245 635 I C 2.471 178.475 176.117 -0.188 0.000 1.100 635 I CA 0.877 62.110 61.300 -0.111 0.000 1.374 635 I CB -0.265 37.628 38.000 -0.179 0.000 1.057 635 I HN 0.053 nan 8.210 nan 0.000 0.413 636 A N 0.344 123.021 122.820 -0.238 0.000 1.883 636 A HA -0.166 4.157 4.320 0.004 0.000 0.217 636 A C 2.434 179.981 177.584 -0.062 0.000 1.186 636 A CA 1.884 53.738 52.037 -0.304 0.000 0.624 636 A CB -0.999 17.530 19.000 -0.785 0.000 0.822 636 A HN 0.239 nan 8.150 nan 0.000 0.444 637 V N 0.053 119.951 119.914 -0.028 0.000 2.295 637 V HA -0.265 3.858 4.120 0.004 0.000 0.246 637 V C 2.594 178.693 176.094 0.009 0.000 1.049 637 V CA 2.038 64.343 62.300 0.008 0.000 1.024 637 V CB -0.795 30.942 31.823 -0.143 0.000 0.648 637 V HN 0.567 nan 8.190 nan 0.000 0.447 638 L N -1.328 119.875 121.223 -0.033 0.000 2.017 638 L HA -0.219 4.123 4.340 0.004 0.000 0.208 638 L C 2.512 179.423 176.870 0.068 0.000 1.073 638 L CA 2.097 56.934 54.840 -0.006 0.000 0.745 638 L CB -0.795 41.258 42.059 -0.011 0.000 0.894 638 L HN 0.397 nan 8.230 nan 0.000 0.432 639 Y N 0.597 120.849 120.300 -0.080 0.000 2.151 639 Y HA -0.313 4.240 4.550 0.004 0.000 0.284 639 Y C 2.732 178.621 175.900 -0.019 0.000 1.166 639 Y CA 1.858 59.904 58.100 -0.091 0.000 1.163 639 Y CB -0.249 38.091 38.460 -0.200 0.000 0.974 639 Y HN 0.082 nan 8.280 nan 0.000 0.511 640 S N -0.154 115.545 115.700 -0.001 0.000 2.357 640 S HA -0.121 4.352 4.470 0.004 0.000 0.221 640 S C 1.755 176.343 174.600 -0.020 0.000 1.031 640 S CA 1.239 59.411 58.200 -0.046 0.000 0.982 640 S CB -0.663 62.610 63.200 0.121 0.000 0.853 640 S HN 0.419 nan 8.310 nan 0.000 0.458 641 F N 2.112 122.004 119.950 -0.097 0.000 2.102 641 F HA -0.119 4.411 4.527 0.004 0.000 0.298 641 F C 2.674 178.413 175.800 -0.102 0.000 1.105 641 F CA 1.231 59.192 58.000 -0.065 0.000 1.239 641 F CB -0.761 38.224 39.000 -0.024 0.000 0.991 641 F HN 0.207 nan 8.300 nan 0.000 0.474 642 Q N -0.715 119.119 119.800 0.057 0.000 2.084 642 Q HA -0.166 4.177 4.340 0.004 0.000 0.202 642 Q C 2.341 178.262 176.000 -0.131 0.000 0.978 642 Q CA 1.830 57.609 55.803 -0.040 0.000 0.844 642 Q CB -0.387 28.326 28.738 -0.042 0.000 0.898 642 Q HN 0.251 nan 8.270 nan 0.000 0.426 643 S N 0.796 116.342 115.700 -0.257 0.000 2.423 643 S HA -0.105 4.368 4.470 0.004 0.000 0.231 643 S C 0.825 175.309 174.600 -0.193 0.000 1.014 643 S CA 1.102 59.118 58.200 -0.306 0.000 0.965 643 S CB -0.009 62.863 63.200 -0.547 0.000 0.785 643 S HN 0.316 nan 8.310 nan 0.000 0.495 644 D N 0.574 120.872 120.400 -0.169 0.000 2.349 644 D HA 0.163 4.805 4.640 0.004 0.000 0.214 644 D C -0.049 176.183 176.300 -0.113 0.000 1.063 644 D CA 0.098 54.014 54.000 -0.141 0.000 0.847 644 D CB 0.063 40.759 40.800 -0.174 0.000 0.933 644 D HN 0.273 nan 8.370 nan 0.000 0.513 645 K N -0.349 119.995 120.400 -0.094 0.000 3.162 645 K HA -0.129 4.193 4.320 0.004 0.000 0.268 645 K C -0.814 175.750 176.600 -0.060 0.000 1.062 645 K CA 0.103 56.348 56.287 -0.071 0.000 0.769 645 K CB -1.718 30.741 32.500 -0.068 0.000 1.274 645 K HN 0.012 nan 8.250 nan 0.000 0.478 646 V N 1.256 121.145 119.914 -0.043 0.000 2.417 646 V HA 0.142 4.265 4.120 0.004 0.000 0.291 646 V C 0.801 176.972 176.094 0.129 0.000 1.024 646 V CA -0.683 61.618 62.300 0.003 0.000 0.861 646 V CB 1.876 33.614 31.823 -0.141 0.000 0.985 646 V HN 0.252 nan 8.190 nan 0.000 0.436 647 T N 6.626 121.218 114.554 0.063 0.000 2.905 647 T HA 0.362 4.715 4.350 0.004 0.000 0.299 647 T C -0.236 174.545 174.700 0.135 0.000 1.024 647 T CA 0.945 63.015 62.100 -0.051 0.000 1.151 647 T CB 0.011 68.695 68.868 -0.306 0.000 0.987 647 T HN 0.561 nan 8.240 nan 0.000 0.535 648 I N 2.523 123.116 120.570 0.039 0.000 3.004 648 I HA 0.653 4.825 4.170 0.004 0.000 0.305 648 I C -1.499 174.658 176.117 0.066 0.000 1.312 648 I CA -1.001 60.362 61.300 0.104 0.000 0.992 648 I CB 2.037 40.032 38.000 -0.009 0.000 1.282 648 I HN 0.426 nan 8.210 nan 0.000 0.449 649 V N 4.669 124.679 119.914 0.160 0.000 2.656 649 V HA 0.471 4.594 4.120 0.004 0.000 0.307 649 V C -1.152 174.995 176.094 0.090 0.000 1.051 649 V CA -0.316 62.070 62.300 0.142 0.000 0.893 649 V CB 2.216 34.202 31.823 0.272 0.000 0.999 649 V HN 0.882 nan 8.190 nan 0.000 0.426 650 D N 3.822 124.253 120.400 0.051 0.000 2.358 650 D HA 0.175 4.817 4.640 0.004 0.000 0.244 650 D C 1.232 177.533 176.300 0.001 0.000 1.163 650 D CA 0.186 54.199 54.000 0.021 0.000 0.945 650 D CB 0.494 41.278 40.800 -0.027 0.000 1.152 650 D HN 0.732 nan 8.370 nan 0.000 0.451 651 H N -0.074 118.926 119.070 -0.117 0.000 2.457 651 H HA -0.116 4.442 4.556 0.004 0.000 0.294 651 H C 1.005 176.221 175.328 -0.186 0.000 1.064 651 H CA 1.195 57.139 56.048 -0.173 0.000 1.330 651 H CB -0.562 29.048 29.762 -0.253 0.000 1.395 651 H HN 0.515 nan 8.280 nan 0.000 0.541 652 H N 1.361 120.239 119.070 -0.321 0.000 2.299 652 H HA -0.015 4.543 4.556 0.004 0.000 0.302 652 H C 2.389 177.699 175.328 -0.030 0.000 1.078 652 H CA 1.481 57.437 56.048 -0.154 0.000 1.323 652 H CB -0.072 29.569 29.762 -0.202 0.000 1.381 652 H HN 0.333 nan 8.280 nan 0.000 0.498 653 S N 0.864 116.618 115.700 0.089 0.000 2.359 653 S HA -0.140 4.333 4.470 0.004 0.000 0.224 653 S C 2.480 177.151 174.600 0.117 0.000 1.035 653 S CA 1.044 59.300 58.200 0.093 0.000 1.018 653 S CB -0.359 62.887 63.200 0.077 0.000 0.876 653 S HN 0.542 nan 8.310 nan 0.000 0.448 654 A N 1.693 124.584 122.820 0.118 0.000 1.898 654 A HA -0.121 4.202 4.320 0.004 0.000 0.216 654 A C 2.468 180.158 177.584 0.177 0.000 1.181 654 A CA 2.126 54.255 52.037 0.153 0.000 0.620 654 A CB -1.414 17.669 19.000 0.138 0.000 0.819 654 A HN 0.649 nan 8.150 nan 0.000 0.442 655 T N -1.958 112.683 114.554 0.146 0.000 2.777 655 T HA -0.152 4.201 4.350 0.004 0.000 0.266 655 T C 1.770 176.605 174.700 0.226 0.000 1.040 655 T CA 1.469 63.681 62.100 0.188 0.000 1.141 655 T CB -0.372 68.572 68.868 0.127 0.000 0.868 655 T HN 0.624 nan 8.240 nan 0.000 0.444 656 E N 1.128 121.431 120.200 0.171 0.000 2.077 656 E HA -0.143 4.209 4.350 0.004 0.000 0.193 656 E C 2.324 179.008 176.600 0.140 0.000 0.989 656 E CA 1.346 57.833 56.400 0.143 0.000 0.800 656 E CB -0.278 29.488 29.700 0.112 0.000 0.746 656 E HN 0.535 nan 8.360 nan 0.000 0.452 657 S N 0.128 115.921 115.700 0.155 0.000 2.382 657 S HA -0.142 4.331 4.470 0.004 0.000 0.228 657 S C 1.470 176.181 174.600 0.184 0.000 1.027 657 S CA 1.067 59.359 58.200 0.152 0.000 0.991 657 S CB -0.436 62.858 63.200 0.158 0.000 0.823 657 S HN 0.395 nan 8.310 nan 0.000 0.469 658 F N 2.490 122.510 119.950 0.118 0.000 2.134 658 F HA -0.103 4.426 4.527 0.004 0.000 0.299 658 F C 1.834 177.730 175.800 0.159 0.000 1.097 658 F CA 1.018 59.106 58.000 0.148 0.000 1.264 658 F CB -0.286 38.784 39.000 0.117 0.000 1.001 658 F HN 0.085 nan 8.300 nan 0.000 0.479 659 I N 0.717 121.313 120.570 0.042 0.000 2.208 659 I HA -0.301 3.871 4.170 0.004 0.000 0.245 659 I C 2.238 178.297 176.117 -0.098 0.000 1.097 659 I CA 1.557 62.830 61.300 -0.045 0.000 1.363 659 I CB -1.323 36.724 38.000 0.079 0.000 1.051 659 I HN 0.220 nan 8.210 nan 0.000 0.413 660 K N -0.458 119.929 120.400 -0.023 0.000 2.057 660 K HA -0.244 4.078 4.320 0.004 0.000 0.207 660 K C 2.179 178.761 176.600 -0.030 0.000 1.049 660 K CA 1.521 57.801 56.287 -0.012 0.000 0.931 660 K CB -0.411 32.107 32.500 0.030 0.000 0.714 660 K HN 0.335 nan 8.250 nan 0.000 0.440 661 H N 0.997 119.982 119.070 -0.141 0.000 2.319 661 H HA -0.078 4.481 4.556 0.004 0.000 0.299 661 H C 2.052 177.254 175.328 -0.210 0.000 1.092 661 H CA 2.047 58.002 56.048 -0.155 0.000 1.302 661 H CB -0.065 29.603 29.762 -0.157 0.000 1.373 661 H HN 0.066 nan 8.280 nan 0.000 0.497 662 M N 0.117 119.405 119.600 -0.519 0.000 2.086 662 M HA -0.174 4.309 4.480 0.004 0.000 0.261 662 M C 1.978 178.195 176.300 -0.137 0.000 1.067 662 M CA 2.125 57.161 55.300 -0.441 0.000 1.116 662 M CB -0.047 32.278 32.600 -0.458 0.000 1.348 662 M HN 0.459 nan 8.290 nan 0.000 0.407 663 E N -0.042 120.074 120.200 -0.140 0.000 2.077 663 E HA -0.249 4.104 4.350 0.004 0.000 0.193 663 E C 1.674 178.261 176.600 -0.022 0.000 0.989 663 E CA 1.559 57.913 56.400 -0.077 0.000 0.800 663 E CB -0.349 29.300 29.700 -0.084 0.000 0.746 663 E HN 0.557 nan 8.360 nan 0.000 0.452 664 N N 0.854 119.517 118.700 -0.062 0.000 2.120 664 N HA -0.180 4.563 4.740 0.004 0.000 0.188 664 N C 1.667 177.144 175.510 -0.055 0.000 1.024 664 N CA 1.146 54.172 53.050 -0.040 0.000 0.852 664 N CB 0.108 38.581 38.487 -0.023 0.000 1.003 664 N HN 0.077 nan 8.380 nan 0.000 0.424 665 E N -0.528 119.575 120.200 -0.161 0.000 2.077 665 E HA -0.188 4.165 4.350 0.004 0.000 0.193 665 E C 1.780 178.328 176.600 -0.087 0.000 0.989 665 E CA 0.924 57.212 56.400 -0.186 0.000 0.800 665 E CB -0.468 28.998 29.700 -0.391 0.000 0.746 665 E HN 0.554 nan 8.360 nan 0.000 0.452 666 Y N 1.151 121.379 120.300 -0.119 0.000 2.165 666 Y HA -0.185 4.368 4.550 0.004 0.000 0.286 666 Y C 2.654 178.533 175.900 -0.036 0.000 1.155 666 Y CA 1.608 59.676 58.100 -0.053 0.000 1.164 666 Y CB -0.162 38.274 38.460 -0.041 0.000 0.978 666 Y HN -0.023 nan 8.280 nan 0.000 0.513 667 R N -1.595 118.968 120.500 0.105 0.000 2.066 667 R HA -0.140 4.202 4.340 0.004 0.000 0.232 667 R C 2.064 178.376 176.300 0.021 0.000 1.131 667 R CA 1.718 57.849 56.100 0.051 0.000 0.955 667 R CB -0.623 29.694 30.300 0.029 0.000 0.851 667 R HN 0.317 nan 8.270 nan 0.000 0.432 668 C N -1.262 118.042 119.300 0.007 0.000 2.590 668 C HA 0.234 4.697 4.460 0.004 0.000 0.272 668 C C 2.162 177.145 174.990 -0.012 0.000 1.338 668 C CA -0.251 58.769 59.018 0.004 0.000 1.746 668 C CB -0.308 27.444 27.740 0.020 0.000 2.020 668 C HN 0.430 nan 8.230 nan 0.000 0.531 669 R N 0.041 120.515 120.500 -0.043 0.000 2.419 669 R HA 0.261 4.603 4.340 0.004 0.000 0.235 669 R C 1.472 177.720 176.300 -0.087 0.000 0.899 669 R CA 0.900 56.959 56.100 -0.068 0.000 1.048 669 R CB 0.364 30.601 30.300 -0.105 0.000 1.182 669 R HN 0.453 nan 8.270 nan 0.000 0.544 670 G N -0.226 108.521 108.800 -0.090 0.000 2.157 670 G HA2 -0.170 3.792 3.960 0.004 0.000 0.248 670 G HA3 -0.170 3.792 3.960 0.004 0.000 0.248 670 G C 0.139 174.891 174.900 -0.247 0.000 0.979 670 G CA 0.032 45.074 45.100 -0.096 0.000 0.650 670 G HN 0.797 nan 8.290 nan 0.000 0.529 671 G N -2.390 106.141 108.800 -0.450 0.000 2.321 671 G HA2 0.536 4.498 3.960 0.004 0.000 0.298 671 G HA3 0.536 4.498 3.960 0.004 0.000 0.298 671 G C -0.951 173.616 174.900 -0.554 0.000 1.385 671 G CA 0.363 44.967 45.100 -0.828 0.000 0.856 671 G HN 1.798 nan 8.290 nan 0.000 0.584 672 C N 2.372 121.400 119.300 -0.453 0.000 3.102 672 C HA 0.641 5.103 4.460 0.004 0.000 0.363 672 C C -2.511 172.399 174.990 -0.134 0.000 1.048 672 C CA -1.176 57.725 59.018 -0.195 0.000 1.330 672 C CB 0.687 28.361 27.740 -0.110 0.000 1.771 672 C HN 0.677 nan 8.230 nan 0.000 0.526 673 P HA 0.417 nan 4.420 nan 0.000 0.267 673 P C -0.608 176.592 177.300 -0.166 0.000 1.205 673 P CA 0.585 63.320 63.100 -0.608 0.000 0.765 673 P CB 1.188 32.278 31.700 -1.017 0.000 0.828 674 A N 2.340 125.133 122.820 -0.045 0.000 2.517 674 A HA 0.439 4.761 4.320 0.004 0.000 0.297 674 A C -1.283 176.364 177.584 0.104 0.000 1.050 674 A CA -0.538 51.560 52.037 0.102 0.000 0.694 674 A CB 1.381 20.566 19.000 0.308 0.000 1.277 674 A HN 0.456 nan 8.150 nan 0.000 0.400 675 D N 1.774 122.229 120.400 0.092 0.000 2.454 675 D HA 0.175 4.818 4.640 0.004 0.000 0.225 675 D C 0.721 177.164 176.300 0.238 0.000 1.081 675 D CA -0.536 53.550 54.000 0.143 0.000 0.864 675 D CB 0.433 41.273 40.800 0.066 0.000 1.040 675 D HN 0.584 nan 8.370 nan 0.000 0.517 676 W N 3.986 125.329 121.300 0.072 0.000 2.321 676 W HA -0.259 4.404 4.660 0.004 0.000 0.306 676 W C 1.673 178.233 176.519 0.068 0.000 1.217 676 W CA 1.221 58.598 57.345 0.053 0.000 1.257 676 W CB 0.030 29.500 29.460 0.015 0.000 1.145 676 W HN 0.309 nan 8.180 nan 0.000 0.509 677 V N -0.337 119.892 119.914 0.526 0.000 2.380 677 V HA -0.336 3.787 4.120 0.004 0.000 0.251 677 V C 1.565 177.781 176.094 0.202 0.000 1.063 677 V CA 2.216 64.759 62.300 0.405 0.000 1.055 677 V CB -0.924 31.134 31.823 0.392 0.000 0.657 677 V HN 0.342 nan 8.190 nan 0.000 0.455 678 W N -1.587 119.717 121.300 0.007 0.000 2.683 678 W HA 0.231 4.893 4.660 0.004 0.000 0.267 678 W C 2.196 178.630 176.519 -0.142 0.000 1.243 678 W CA -0.022 57.295 57.345 -0.046 0.000 1.380 678 W CB -0.091 29.362 29.460 -0.010 0.000 1.063 678 W HN 0.057 nan 8.180 nan 0.000 0.599 679 I N 0.110 120.676 120.570 -0.007 0.000 2.252 679 I HA -0.108 4.064 4.170 0.004 0.000 0.245 679 I C 0.698 176.637 176.117 -0.296 0.000 1.102 679 I CA 0.868 62.037 61.300 -0.219 0.000 1.385 679 I CB -1.600 36.207 38.000 -0.321 0.000 1.064 679 I HN -0.418 nan 8.210 nan 0.000 0.414 680 V N 4.044 123.687 119.914 -0.452 0.000 2.493 680 V HA 0.024 4.146 4.120 0.004 0.000 0.292 680 V C -1.855 174.066 176.094 -0.287 0.000 1.016 680 V CA -0.885 61.125 62.300 -0.484 0.000 1.097 680 V CB -0.239 31.030 31.823 -0.924 0.000 0.947 680 V HN 0.144 nan 8.190 nan 0.000 0.479 681 P HA 0.147 nan 4.420 nan 0.000 0.270 681 P C -1.919 175.258 177.300 -0.207 0.000 1.223 681 P CA -1.161 61.820 63.100 -0.198 0.000 0.785 681 P CB 0.061 31.650 31.700 -0.185 0.000 0.923 682 P HA 0.063 nan 4.420 nan 0.000 0.249 682 P C -0.097 177.095 177.300 -0.181 0.000 1.229 682 P CA 0.889 63.875 63.100 -0.189 0.000 0.788 682 P CB 0.074 31.657 31.700 -0.196 0.000 1.072 683 M N -4.827 114.631 119.600 -0.237 0.000 2.593 683 M HA 0.553 5.035 4.480 0.004 0.000 0.290 683 M C -0.180 176.016 176.300 -0.174 0.000 1.244 683 M CA -0.727 54.454 55.300 -0.199 0.000 0.857 683 M CB 1.877 34.343 32.600 -0.224 0.000 1.738 683 M HN -0.390 nan 8.290 nan 0.000 0.461 684 S N 0.265 115.914 115.700 -0.086 0.000 3.533 684 S HA -0.172 4.300 4.470 0.004 0.000 0.347 684 S C 1.095 175.672 174.600 -0.039 0.000 1.101 684 S CA 0.819 59.009 58.200 -0.018 0.000 1.009 684 S CB -1.879 61.383 63.200 0.104 0.000 0.916 684 S HN 1.189 nan 8.310 nan 0.000 0.496 685 G N 2.113 110.859 108.800 -0.089 0.000 2.553 685 G HA2 -0.316 3.647 3.960 0.004 0.000 0.218 685 G HA3 -0.316 3.647 3.960 0.004 0.000 0.218 685 G C 1.429 176.215 174.900 -0.190 0.000 1.195 685 G CA 1.541 46.595 45.100 -0.077 0.000 0.779 685 G HN 1.266 nan 8.290 nan 0.000 0.577 686 S N 0.543 115.899 115.700 -0.573 0.000 2.561 686 S HA 0.083 4.556 4.470 0.004 0.000 0.225 686 S C 2.034 176.600 174.600 -0.056 0.000 0.977 686 S CA 0.769 58.473 58.200 -0.827 0.000 0.926 686 S CB -0.336 62.048 63.200 -1.360 0.000 0.769 686 S HN 0.734 nan 8.310 nan 0.000 0.533 687 I N 0.787 121.364 120.570 0.013 0.000 3.812 687 I HA 0.275 4.447 4.170 0.004 0.000 0.320 687 I C 0.427 176.675 176.117 0.219 0.000 1.276 687 I CA -0.312 61.068 61.300 0.133 0.000 1.164 687 I CB -0.482 37.586 38.000 0.114 0.000 1.009 687 I HN 0.211 nan 8.210 nan 0.000 0.431 688 T N -1.872 112.807 114.554 0.208 0.000 2.895 688 T HA 0.484 4.836 4.350 0.004 0.000 0.283 688 T C -1.673 173.204 174.700 0.295 0.000 1.014 688 T CA -1.929 60.307 62.100 0.226 0.000 1.037 688 T CB 1.761 70.712 68.868 0.139 0.000 1.006 688 T HN -0.100 nan 8.240 nan 0.000 0.468 689 P HA -0.037 nan 4.420 nan 0.000 0.223 689 P C 1.815 179.316 177.300 0.335 0.000 1.151 689 P CA 0.741 64.030 63.100 0.314 0.000 0.787 689 P CB -0.347 31.480 31.700 0.211 0.000 0.788 690 V N -3.487 116.573 119.914 0.243 0.000 2.490 690 V HA -0.207 3.916 4.120 0.004 0.000 0.250 690 V C 2.340 178.508 176.094 0.123 0.000 1.061 690 V CA 1.231 63.634 62.300 0.173 0.000 1.064 690 V CB -2.262 29.589 31.823 0.047 0.000 0.670 690 V HN -0.106 nan 8.190 nan 0.000 0.461 691 F N 1.729 121.650 119.950 -0.049 0.000 2.154 691 F HA -0.193 4.336 4.527 0.003 0.000 0.301 691 F C 2.466 178.376 175.800 0.183 0.000 1.087 691 F CA 2.329 60.306 58.000 -0.038 0.000 1.274 691 F CB -0.251 38.625 39.000 -0.207 0.000 1.009 691 F HN 0.279 nan 8.300 nan 0.000 0.485 692 H N -1.167 118.220 119.070 0.529 0.000 2.539 692 H HA 0.101 4.659 4.556 0.004 0.000 0.267 692 H C 0.308 175.877 175.328 0.401 0.000 0.982 692 H CA 0.217 56.535 56.048 0.449 0.000 1.146 692 H CB -0.110 29.894 29.762 0.402 0.000 1.382 692 H HN 0.246 nan 8.280 nan 0.000 0.577 693 Q N 2.042 122.115 119.800 0.455 0.000 2.331 693 Q HA 0.142 4.485 4.340 0.004 0.000 0.257 693 Q C -0.564 175.668 176.000 0.387 0.000 0.957 693 Q CA -0.365 55.656 55.803 0.363 0.000 0.923 693 Q CB 0.701 29.620 28.738 0.303 0.000 1.212 693 Q HN 0.232 nan 8.270 nan 0.000 0.443 694 E N 3.553 123.935 120.200 0.303 0.000 2.392 694 E HA 0.216 4.568 4.350 0.004 0.000 0.264 694 E C -0.468 176.274 176.600 0.238 0.000 1.024 694 E CA 0.394 56.936 56.400 0.236 0.000 0.903 694 E CB 0.745 30.570 29.700 0.208 0.000 0.963 694 E HN 0.598 nan 8.360 nan 0.000 0.432 695 M N 2.300 122.045 119.600 0.242 0.000 2.550 695 M HA 0.428 4.910 4.480 0.004 0.000 0.292 695 M C -1.071 175.355 176.300 0.210 0.000 1.221 695 M CA -0.706 54.755 55.300 0.268 0.000 0.873 695 M CB 1.785 34.584 32.600 0.332 0.000 1.727 695 M HN 0.229 nan 8.290 nan 0.000 0.459 696 L N 1.616 122.974 121.223 0.225 0.000 2.333 696 L HA 0.509 4.851 4.340 0.004 0.000 0.280 696 L C -0.644 176.306 176.870 0.133 0.000 1.004 696 L CA -0.417 54.550 54.840 0.213 0.000 0.820 696 L CB 1.709 43.955 42.059 0.311 0.000 1.247 696 L HN 0.717 nan 8.230 nan 0.000 0.416 697 N N 3.182 121.953 118.700 0.119 0.000 2.424 697 N HA 0.531 5.273 4.740 0.004 0.000 0.271 697 N C -1.656 173.914 175.510 0.099 0.000 0.985 697 N CA -0.384 52.675 53.050 0.015 0.000 0.921 697 N CB 1.199 39.712 38.487 0.042 0.000 1.149 697 N HN 0.488 nan 8.380 nan 0.000 0.492 698 Y N 0.138 120.457 120.300 0.031 0.000 2.670 698 Y HA 0.501 5.054 4.550 0.004 0.000 0.334 698 Y C -1.270 174.633 175.900 0.004 0.000 1.185 698 Y CA -1.361 56.752 58.100 0.021 0.000 1.053 698 Y CB 0.900 39.383 38.460 0.038 0.000 1.298 698 Y HN 0.189 nan 8.280 nan 0.000 0.459 699 R N 1.898 122.517 120.500 0.199 0.000 2.310 699 R HA 0.654 4.996 4.340 0.004 0.000 0.324 699 R C -1.428 174.939 176.300 0.112 0.000 0.955 699 R CA -0.580 55.566 56.100 0.077 0.000 0.830 699 R CB 1.302 31.625 30.300 0.039 0.000 1.154 699 R HN 0.636 nan 8.270 nan 0.000 0.458 700 L N 1.926 123.186 121.223 0.062 0.000 2.331 700 L HA 0.563 4.905 4.340 0.004 0.000 0.275 700 L C 0.492 177.368 176.870 0.011 0.000 1.022 700 L CA -0.878 53.998 54.840 0.060 0.000 0.812 700 L CB 2.084 44.179 42.059 0.061 0.000 1.257 700 L HN 0.629 nan 8.230 nan 0.000 0.435 701 T N -0.954 113.615 114.554 0.025 0.000 2.918 701 T HA 0.589 4.941 4.350 0.004 0.000 0.286 701 T C -2.607 172.130 174.700 0.062 0.000 1.026 701 T CA -2.209 59.898 62.100 0.012 0.000 1.031 701 T CB 1.578 70.458 68.868 0.020 0.000 1.046 701 T HN 0.209 nan 8.240 nan 0.000 0.479 702 P HA 0.312 nan 4.420 nan 0.000 0.268 702 P C -0.595 176.611 177.300 -0.158 0.000 1.208 702 P CA -0.204 62.857 63.100 -0.065 0.000 0.777 702 P CB 0.460 32.116 31.700 -0.073 0.000 0.875 703 S N 0.348 115.900 115.700 -0.246 0.000 2.550 703 S HA 0.622 5.094 4.470 0.004 0.000 0.270 703 S C -1.249 173.109 174.600 -0.403 0.000 1.145 703 S CA -0.851 57.189 58.200 -0.266 0.000 0.852 703 S CB 0.640 63.762 63.200 -0.131 0.000 1.119 703 S HN 0.118 nan 8.310 nan 0.000 0.465 704 F N 1.663 121.544 119.950 -0.115 0.000 2.411 704 F HA 0.567 5.096 4.527 0.004 0.000 0.350 704 F C 0.996 176.689 175.800 -0.178 0.000 1.114 704 F CA -0.194 57.734 58.000 -0.120 0.000 1.135 704 F CB 1.111 40.021 39.000 -0.151 0.000 1.120 704 F HN 0.506 nan 8.300 nan 0.000 0.495 705 E N 2.326 122.550 120.200 0.040 0.000 2.320 705 E HA 0.291 4.644 4.350 0.004 0.000 0.264 705 E C -1.128 175.426 176.600 -0.077 0.000 0.923 705 E CA -0.916 55.426 56.400 -0.096 0.000 0.796 705 E CB 1.876 31.558 29.700 -0.029 0.000 1.262 705 E HN 0.483 nan 8.360 nan 0.000 0.428 706 Y N 0.743 121.055 120.300 0.021 0.000 2.314 706 Y HA 0.145 4.697 4.550 0.004 0.000 0.334 706 Y C 1.042 176.933 175.900 -0.015 0.000 1.266 706 Y CA -0.177 57.923 58.100 -0.001 0.000 1.391 706 Y CB 0.914 39.362 38.460 -0.020 0.000 1.306 706 Y HN 0.281 nan 8.280 nan 0.000 0.558 707 Q N 0.748 120.633 119.800 0.143 0.000 2.456 707 Q HA 0.566 4.908 4.340 0.004 0.000 0.284 707 Q C -3.058 172.901 176.000 -0.068 0.000 1.061 707 Q CA -2.522 53.295 55.803 0.023 0.000 0.799 707 Q CB 1.526 30.265 28.738 0.002 0.000 1.445 707 Q HN 0.278 nan 8.270 nan 0.000 0.411 708 P HA 0.097 nan 4.420 nan 0.000 0.269 708 P C -0.825 176.252 177.300 -0.371 0.000 1.209 708 P CA -0.107 62.867 63.100 -0.211 0.000 0.776 708 P CB 0.352 31.943 31.700 -0.181 0.000 0.876 709 D N 3.507 123.576 120.400 -0.552 0.000 2.488 709 D HA -0.030 4.613 4.640 0.004 0.000 0.238 709 D C -1.166 174.480 176.300 -1.089 0.000 1.138 709 D CA -0.657 52.724 54.000 -1.031 0.000 0.873 709 D CB 0.431 40.278 40.800 -1.588 0.000 1.183 709 D HN 0.274 nan 8.370 nan 0.000 0.458 710 P HA -0.099 nan 4.420 nan 0.000 0.222 710 P C 1.442 178.165 177.300 -0.961 0.000 1.153 710 P CA 0.852 63.325 63.100 -1.044 0.000 0.798 710 P CB -0.123 30.652 31.700 -1.543 0.000 0.796 711 W N 0.750 121.581 121.300 -0.782 0.000 2.421 711 W HA 0.015 4.678 4.660 0.004 0.000 0.270 711 W C 1.304 177.825 176.519 0.002 0.000 1.233 711 W CA 0.551 57.755 57.345 -0.236 0.000 1.226 711 W CB -2.211 27.301 29.460 0.086 0.000 1.121 711 W HN -0.166 nan 8.180 nan 0.000 0.579 712 N N 0.348 118.914 118.700 -0.223 0.000 2.457 712 N HA -0.060 4.683 4.740 0.004 0.000 0.180 712 N C 1.503 176.990 175.510 -0.038 0.000 1.050 712 N CA 2.075 55.089 53.050 -0.060 0.000 0.906 712 N CB -0.289 38.105 38.487 -0.154 0.000 0.968 712 N HN 0.534 nan 8.380 nan 0.000 0.445 713 T N -3.919 110.577 114.554 -0.097 0.000 2.954 713 T HA 0.052 4.404 4.350 0.004 0.000 0.252 713 T C 0.624 175.308 174.700 -0.026 0.000 0.983 713 T CA -0.250 61.811 62.100 -0.066 0.000 0.941 713 T CB -0.141 68.658 68.868 -0.115 0.000 1.141 713 T HN 0.064 nan 8.240 nan 0.000 0.500 714 H N 1.691 120.686 119.070 -0.125 0.000 3.001 714 H HA 0.403 4.962 4.556 0.004 0.000 0.334 714 H C -0.530 174.723 175.328 -0.125 0.000 1.034 714 H CA 0.020 55.974 56.048 -0.157 0.000 1.420 714 H CB 0.472 30.109 29.762 -0.209 0.000 1.405 714 H HN 0.060 nan 8.280 nan 0.000 0.593 715 V N 7.131 126.562 119.914 -0.805 0.000 2.368 715 V HA 0.013 4.136 4.120 0.004 0.000 0.266 715 V C -0.292 175.366 176.094 -0.727 0.000 1.045 715 V CA -0.460 61.535 62.300 -0.508 0.000 0.899 715 V CB -0.263 31.377 31.823 -0.304 0.000 1.006 715 V HN 0.742 nan 8.190 nan 0.000 0.470 716 W N 5.194 126.373 121.300 -0.202 0.000 2.303 716 W HA 0.266 4.928 4.660 0.004 0.000 0.318 716 W C 1.372 177.875 176.519 -0.026 0.000 1.362 716 W CA -0.328 57.014 57.345 -0.005 0.000 1.234 716 W CB 0.614 30.138 29.460 0.106 0.000 1.248 716 W HN 0.524 nan 8.180 nan 0.000 0.546 717 K N 2.933 123.464 120.400 0.219 0.000 2.323 717 K HA 0.280 4.602 4.320 0.004 0.000 0.197 717 K C 1.043 177.736 176.600 0.156 0.000 1.043 717 K CA 0.623 56.985 56.287 0.124 0.000 0.997 717 K CB 0.162 32.701 32.500 0.065 0.000 0.807 717 K HN 0.743 nan 8.250 nan 0.000 0.497 718 G N 0.000 108.948 108.800 0.247 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.199 45.100 0.165 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925