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 1p6h_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 DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.233 176.300 -0.112 0.000 0.893 299 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 299 R CB 0.000 30.348 30.300 0.079 0.000 0.687 300 F N 3.201 123.213 119.950 0.104 0.000 2.522 300 F HA 0.619 5.148 4.527 0.004 0.000 0.324 300 F C -0.254 175.591 175.800 0.076 0.000 1.077 300 F CA -0.705 57.366 58.000 0.119 0.000 0.944 300 F CB 1.881 40.919 39.000 0.063 0.000 1.175 300 F HN 0.118 nan 8.300 nan 0.000 0.468 301 L N 3.524 124.880 121.223 0.222 0.000 2.410 301 L HA 0.477 4.819 4.340 0.004 0.000 0.270 301 L C -0.698 176.245 176.870 0.122 0.000 0.983 301 L CA -1.015 53.867 54.840 0.069 0.000 0.822 301 L CB 1.938 43.896 42.059 -0.169 0.000 1.285 301 L HN 0.431 nan 8.230 nan 0.000 0.409 302 K N 2.687 123.138 120.400 0.085 0.000 2.156 302 K HA 0.606 4.928 4.320 0.004 0.000 0.271 302 K C -0.906 175.724 176.600 0.050 0.000 0.995 302 K CA -0.596 55.730 56.287 0.066 0.000 0.890 302 K CB 2.759 35.274 32.500 0.025 0.000 1.073 302 K HN 0.220 nan 8.250 nan 0.000 0.454 303 V N 2.910 122.838 119.914 0.023 0.000 2.588 303 V HA 0.339 4.461 4.120 0.004 0.000 0.304 303 V C -0.485 175.559 176.094 -0.083 0.000 1.042 303 V CA -0.798 61.505 62.300 0.004 0.000 0.877 303 V CB 2.091 33.926 31.823 0.020 0.000 0.996 303 V HN 0.687 nan 8.190 nan 0.000 0.425 304 K N 4.347 124.697 120.400 -0.084 0.000 2.318 304 K HA 0.462 4.785 4.320 0.004 0.000 0.249 304 K C -0.830 175.667 176.600 -0.171 0.000 0.942 304 K CA -0.743 55.411 56.287 -0.220 0.000 0.808 304 K CB 1.719 33.954 32.500 -0.441 0.000 1.189 304 K HN 0.657 nan 8.250 nan 0.000 0.428 305 N N 3.899 122.499 118.700 -0.166 0.000 2.457 305 N HA 0.098 4.840 4.740 0.004 0.000 0.250 305 N C -0.393 175.092 175.510 -0.042 0.000 0.982 305 N CA -0.344 52.712 53.050 0.009 0.000 0.941 305 N CB 0.446 38.952 38.487 0.032 0.000 1.120 305 N HN 0.662 nan 8.380 nan 0.000 0.505 306 W N 2.082 123.457 121.300 0.125 0.000 2.961 306 W HA 0.123 4.785 4.660 0.003 0.000 0.240 306 W C 1.890 178.466 176.519 0.095 0.000 1.305 306 W CA -0.192 57.222 57.345 0.115 0.000 1.465 306 W CB 0.324 29.870 29.460 0.145 0.000 1.135 306 W HN 0.642 nan 8.180 nan 0.000 0.688 307 E N -0.466 119.866 120.200 0.221 0.000 2.330 307 E HA -0.073 4.279 4.350 0.004 0.000 0.200 307 E C 1.775 178.392 176.600 0.028 0.000 0.922 307 E CA 1.493 57.929 56.400 0.061 0.000 0.935 307 E CB 0.282 29.948 29.700 -0.058 0.000 0.917 307 E HN 0.220 nan 8.360 nan 0.000 0.491 308 T N -2.746 111.822 114.554 0.023 0.000 3.003 308 T HA 0.128 4.480 4.350 0.004 0.000 0.261 308 T C 0.380 175.052 174.700 -0.046 0.000 1.003 308 T CA 0.260 62.354 62.100 -0.010 0.000 0.917 308 T CB 0.384 69.248 68.868 -0.007 0.000 1.084 308 T HN 0.007 nan 8.240 nan 0.000 0.522 309 D N 0.324 120.673 120.400 -0.084 0.000 3.059 309 D HA -0.128 4.515 4.640 0.004 0.000 0.213 309 D C -0.078 176.129 176.300 -0.156 0.000 1.144 309 D CA 0.513 54.417 54.000 -0.158 0.000 0.975 309 D CB -1.764 38.967 40.800 -0.115 0.000 1.125 309 D HN 0.430 nan 8.370 nan 0.000 0.412 310 V N 1.226 121.068 119.914 -0.119 0.000 2.585 310 V HA 0.150 4.273 4.120 0.004 0.000 0.296 310 V C 0.894 176.897 176.094 -0.151 0.000 1.035 310 V CA -0.037 62.195 62.300 -0.113 0.000 1.084 310 V CB 1.699 33.469 31.823 -0.088 0.000 0.953 310 V HN -0.073 nan 8.190 nan 0.000 0.483 311 V N 6.938 126.767 119.914 -0.141 0.000 2.459 311 V HA 0.528 4.650 4.120 0.004 0.000 0.295 311 V C -0.056 175.957 176.094 -0.135 0.000 1.029 311 V CA -0.500 61.712 62.300 -0.147 0.000 0.874 311 V CB 1.677 33.423 31.823 -0.127 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.438 312 L N 3.084 124.202 121.223 -0.175 0.000 2.319 312 L HA 0.739 5.081 4.340 0.004 0.000 0.267 312 L C -0.097 176.777 176.870 0.007 0.000 1.011 312 L CA -0.483 54.244 54.840 -0.189 0.000 0.818 312 L CB 2.564 44.228 42.059 -0.657 0.000 1.316 312 L HN 0.553 nan 8.230 nan 0.000 0.432 313 T N -0.368 114.303 114.554 0.195 0.000 2.829 313 T HA 0.286 4.639 4.350 0.004 0.000 0.280 313 T C -1.095 173.861 174.700 0.426 0.000 0.999 313 T CA -0.516 61.756 62.100 0.286 0.000 0.983 313 T CB 1.826 70.842 68.868 0.246 0.000 0.968 313 T HN 0.452 nan 8.240 nan 0.000 0.446 314 D N 1.694 122.310 120.400 0.359 0.000 2.391 314 D HA 0.313 4.955 4.640 0.004 0.000 0.245 314 D C 0.619 177.052 176.300 0.221 0.000 1.069 314 D CA -0.478 53.668 54.000 0.243 0.000 0.831 314 D CB 1.838 42.787 40.800 0.248 0.000 1.204 314 D HN 0.630 nan 8.370 nan 0.000 0.503 315 T N 1.060 115.641 114.554 0.045 0.000 2.959 315 T HA 0.058 4.411 4.350 0.004 0.000 0.254 315 T C 2.032 176.549 174.700 -0.304 0.000 1.003 315 T CA -0.277 61.709 62.100 -0.190 0.000 0.950 315 T CB 0.115 68.828 68.868 -0.258 0.000 1.090 315 T HN 0.343 nan 8.240 nan 0.000 0.503 316 L N 2.492 123.616 121.223 -0.165 0.000 2.079 316 L HA -0.187 4.156 4.340 0.004 0.000 0.210 316 L C 3.017 179.666 176.870 -0.369 0.000 1.081 316 L CA 2.136 56.870 54.840 -0.177 0.000 0.752 316 L CB -0.523 41.520 42.059 -0.027 0.000 0.896 316 L HN 0.574 nan 8.230 nan 0.000 0.433 317 H N -0.509 118.178 119.070 -0.639 0.000 2.518 317 H HA -0.183 4.376 4.556 0.004 0.000 0.292 317 H C 1.954 176.937 175.328 -0.576 0.000 1.068 317 H CA 0.987 56.340 56.048 -1.159 0.000 1.275 317 H CB -0.738 28.411 29.762 -1.022 0.000 1.375 317 H HN 0.424 nan 8.280 nan 0.000 0.563 318 L N 0.352 120.984 121.223 -0.984 0.000 2.362 318 L HA -0.074 4.269 4.340 0.004 0.000 0.219 318 L C 1.749 178.404 176.870 -0.359 0.000 1.134 318 L CA 1.111 55.561 54.840 -0.649 0.000 0.807 318 L CB -0.169 41.535 42.059 -0.592 0.000 0.927 318 L HN 0.182 nan 8.230 nan 0.000 0.447 319 K N -0.138 120.073 120.400 -0.315 0.000 2.397 319 K HA 0.084 4.407 4.320 0.004 0.000 0.202 319 K C 0.602 177.129 176.600 -0.121 0.000 1.022 319 K CA -0.176 56.004 56.287 -0.179 0.000 1.141 319 K CB 0.433 32.851 32.500 -0.136 0.000 0.857 319 K HN 0.167 nan 8.250 nan 0.000 0.514 320 S N -0.235 115.370 115.700 -0.158 0.000 2.474 320 S HA 0.070 4.543 4.470 0.004 0.000 0.276 320 S C 0.848 175.426 174.600 -0.036 0.000 1.227 320 S CA -0.504 57.664 58.200 -0.054 0.000 1.050 320 S CB 1.658 64.829 63.200 -0.049 0.000 0.939 320 S HN 0.098 nan 8.310 nan 0.000 0.490 321 T N 3.773 118.323 114.554 -0.006 0.000 3.044 321 T HA 0.251 4.603 4.350 0.004 0.000 0.237 321 T C 0.754 175.457 174.700 0.005 0.000 1.001 321 T CA -0.104 61.992 62.100 -0.007 0.000 1.160 321 T CB -0.583 68.282 68.868 -0.004 0.000 0.889 321 T HN 0.637 nan 8.240 nan 0.000 0.442 322 L N 2.426 123.657 121.223 0.013 0.000 2.492 322 L HA 0.213 4.555 4.340 0.004 0.000 0.280 322 L C 0.639 177.523 176.870 0.023 0.000 1.240 322 L CA -0.022 54.827 54.840 0.015 0.000 0.831 322 L CB 0.089 42.154 42.059 0.010 0.000 1.100 322 L HN 0.386 nan 8.230 nan 0.000 0.505 323 E N -0.225 119.987 120.200 0.020 0.000 2.345 323 E HA 0.107 4.459 4.350 0.004 0.000 0.259 323 E C 0.551 177.170 176.600 0.032 0.000 1.117 323 E CA 0.215 56.630 56.400 0.025 0.000 0.913 323 E CB 1.024 30.736 29.700 0.021 0.000 1.057 323 E HN 0.745 nan 8.360 nan 0.000 0.432 324 T N -2.340 112.236 114.554 0.037 0.000 2.990 324 T HA 0.279 4.632 4.350 0.004 0.000 0.249 324 T C 1.326 176.049 174.700 0.038 0.000 1.039 324 T CA 0.380 62.505 62.100 0.042 0.000 1.036 324 T CB 0.423 69.323 68.868 0.054 0.000 0.994 324 T HN 0.745 nan 8.240 nan 0.000 0.489 325 G N 0.454 109.275 108.800 0.035 0.000 2.232 325 G HA2 -0.211 3.752 3.960 0.004 0.000 0.226 325 G HA3 -0.211 3.752 3.960 0.004 0.000 0.226 325 G C 0.262 175.183 174.900 0.036 0.000 0.996 325 G CA -0.214 44.908 45.100 0.036 0.000 0.626 325 G HN 0.748 nan 8.290 nan 0.000 0.509 326 C N 1.361 120.681 119.300 0.034 0.000 2.347 326 C HA 0.945 5.407 4.460 0.004 0.000 0.366 326 C C 0.946 175.948 174.990 0.020 0.000 1.241 326 C CA 0.497 59.533 59.018 0.029 0.000 2.360 326 C CB 1.058 28.815 27.740 0.028 0.000 2.290 326 C HN 1.017 nan 8.230 nan 0.000 0.587 327 T N -1.784 112.778 114.554 0.013 0.000 2.838 327 T HA 0.399 4.752 4.350 0.004 0.000 0.292 327 T C 0.116 174.781 174.700 -0.057 0.000 1.113 327 T CA -0.470 61.624 62.100 -0.010 0.000 1.008 327 T CB 1.145 70.026 68.868 0.023 0.000 1.259 327 T HN 0.482 nan 8.240 nan 0.000 0.520 328 E N -0.207 119.898 120.200 -0.158 0.000 2.409 328 E HA -0.010 4.342 4.350 0.004 0.000 0.198 328 E C 1.218 177.634 176.600 -0.306 0.000 1.024 328 E CA 0.991 57.239 56.400 -0.254 0.000 0.861 328 E CB -0.212 29.267 29.700 -0.368 0.000 0.788 328 E HN 0.579 nan 8.360 nan 0.000 0.521 329 H N -1.335 117.741 119.070 0.010 0.000 2.740 329 H HA 0.410 4.968 4.556 0.004 0.000 0.265 329 H C 0.153 175.486 175.328 0.008 0.000 0.978 329 H CA 0.038 56.091 56.048 0.008 0.000 1.198 329 H CB 1.199 30.965 29.762 0.008 0.000 1.467 329 H HN 0.091 nan 8.280 nan 0.000 0.511 330 I N 0.395 121.024 120.570 0.098 0.000 2.722 330 I HA 0.204 4.376 4.170 0.004 0.000 0.292 330 I C -1.219 174.922 176.117 0.040 0.000 1.267 330 I CA -0.769 60.570 61.300 0.066 0.000 1.036 330 I CB 2.306 40.347 38.000 0.068 0.000 1.281 330 I HN 0.011 nan 8.210 nan 0.000 0.423 331 C N 7.858 127.177 119.300 0.032 0.000 2.303 331 C HA 0.548 5.010 4.460 0.004 0.000 0.326 331 C C 0.672 175.682 174.990 0.034 0.000 1.285 331 C CA -0.535 58.498 59.018 0.027 0.000 1.675 331 C CB 0.574 28.322 27.740 0.014 0.000 2.289 331 C HN 0.807 nan 8.230 nan 0.000 0.512 332 M N 5.030 124.655 119.600 0.041 0.000 2.771 332 M HA 0.194 4.676 4.480 0.004 0.000 0.341 332 M C 1.705 178.042 176.300 0.063 0.000 1.226 332 M CA 0.029 55.359 55.300 0.050 0.000 0.955 332 M CB -0.003 32.627 32.600 0.049 0.000 1.318 332 M HN 1.010 nan 8.290 nan 0.000 0.514 333 G N 1.130 109.966 108.800 0.061 0.000 2.470 333 G HA2 -0.189 3.774 3.960 0.004 0.000 0.220 333 G HA3 -0.189 3.774 3.960 0.004 0.000 0.220 333 G C 1.411 176.383 174.900 0.121 0.000 1.121 333 G CA 1.390 46.539 45.100 0.081 0.000 0.766 333 G HN 0.582 nan 8.290 nan 0.000 0.553 334 S N -0.493 115.273 115.700 0.111 0.000 2.539 334 S HA 0.354 4.826 4.470 0.004 0.000 0.221 334 S C 0.615 175.301 174.600 0.143 0.000 0.987 334 S CA -0.615 57.670 58.200 0.142 0.000 0.929 334 S CB 0.175 63.440 63.200 0.108 0.000 0.832 334 S HN -0.017 nan 8.310 nan 0.000 0.492 335 I N 2.706 123.348 120.570 0.120 0.000 2.452 335 I HA 0.181 4.354 4.170 0.004 0.000 0.287 335 I C 1.539 177.742 176.117 0.144 0.000 1.079 335 I CA 0.014 61.379 61.300 0.109 0.000 1.387 335 I CB 0.341 38.389 38.000 0.080 0.000 1.404 335 I HN 0.375 nan 8.210 nan 0.000 0.522 336 M N 6.945 126.638 119.600 0.156 0.000 2.159 336 M HA -0.065 4.417 4.480 0.004 0.000 0.263 336 M C 0.267 176.650 176.300 0.139 0.000 1.063 336 M CA 1.750 57.171 55.300 0.201 0.000 1.110 336 M CB 0.243 32.945 32.600 0.171 0.000 1.374 336 M HN 0.543 nan 8.290 nan 0.000 0.411 337 L N -0.850 120.425 121.223 0.085 0.000 2.490 337 L HA 0.545 4.887 4.340 0.004 0.000 0.261 337 L C -2.611 174.301 176.870 0.070 0.000 1.232 337 L CA -1.525 53.367 54.840 0.087 0.000 0.892 337 L CB -0.221 41.835 42.059 -0.005 0.000 1.085 337 L HN -0.059 nan 8.230 nan 0.000 0.491 349 R N 0.488 120.986 120.500 -0.002 0.000 2.560 349 R HA 0.624 4.966 4.340 0.004 0.000 0.270 349 R C 0.170 176.480 176.300 0.018 0.000 1.074 349 R CA 0.088 56.193 56.100 0.007 0.000 1.140 349 R CB 1.262 31.566 30.300 0.007 0.000 1.073 349 R HN 0.432 nan 8.270 nan 0.000 0.527 350 T N 1.529 116.098 114.554 0.024 0.000 2.918 350 T HA 0.140 4.493 4.350 0.004 0.000 0.283 350 T C 1.105 175.831 174.700 0.044 0.000 1.001 350 T CA -0.715 61.402 62.100 0.029 0.000 1.041 350 T CB 1.294 70.178 68.868 0.025 0.000 1.028 350 T HN 0.414 nan 8.240 nan 0.000 0.511 351 K N 0.950 121.377 120.400 0.045 0.000 2.211 351 K HA -0.173 4.149 4.320 0.004 0.000 0.204 351 K C 1.809 178.450 176.600 0.069 0.000 1.047 351 K CA 1.047 57.370 56.287 0.061 0.000 0.935 351 K CB -0.027 32.497 32.500 0.041 0.000 0.728 351 K HN 0.563 nan 8.250 nan 0.000 0.452 352 D N 1.872 122.302 120.400 0.050 0.000 2.182 352 D HA -0.214 4.429 4.640 0.004 0.000 0.193 352 D C 1.763 178.101 176.300 0.064 0.000 0.999 352 D CA 1.676 55.704 54.000 0.048 0.000 0.850 352 D CB 0.057 40.877 40.800 0.033 0.000 0.994 352 D HN 0.276 nan 8.370 nan 0.000 0.450 353 Q N 0.307 120.139 119.800 0.053 0.000 2.415 353 Q HA -0.037 4.306 4.340 0.004 0.000 0.206 353 Q C 2.034 178.070 176.000 0.060 0.000 0.946 353 Q CA 0.109 55.942 55.803 0.051 0.000 0.951 353 Q CB 0.006 28.764 28.738 0.033 0.000 1.026 353 Q HN 0.330 nan 8.270 nan 0.000 0.510 354 L N -0.150 121.124 121.223 0.085 0.000 2.145 354 L HA 0.112 4.454 4.340 0.004 0.000 0.201 354 L C 2.031 178.959 176.870 0.096 0.000 1.075 354 L CA 1.205 56.106 54.840 0.101 0.000 0.773 354 L CB -0.760 41.378 42.059 0.130 0.000 0.936 354 L HN 0.119 nan 8.230 nan 0.000 0.451 355 F N 2.127 122.076 119.950 -0.002 0.000 2.126 355 F HA -0.083 4.446 4.527 0.004 0.000 0.299 355 F C -0.606 175.186 175.800 -0.014 0.000 1.096 355 F CA 1.747 59.722 58.000 -0.042 0.000 1.255 355 F CB -1.443 37.526 39.000 -0.051 0.000 0.997 355 F HN 0.188 nan 8.300 nan 0.000 0.479 356 P HA -0.191 nan 4.420 nan 0.000 0.216 356 P C 2.122 179.351 177.300 -0.119 0.000 1.153 356 P CA 1.687 64.737 63.100 -0.084 0.000 0.848 356 P CB -0.240 31.478 31.700 0.030 0.000 0.787 357 L N -0.676 120.514 121.223 -0.055 0.000 2.083 357 L HA -0.141 4.202 4.340 0.004 0.000 0.209 357 L C 2.797 179.665 176.870 -0.003 0.000 1.083 357 L CA 1.561 56.395 54.840 -0.009 0.000 0.752 357 L CB -1.052 41.019 42.059 0.020 0.000 0.899 357 L HN -0.028 nan 8.230 nan 0.000 0.433 358 A N 0.125 122.878 122.820 -0.113 0.000 1.872 358 A HA -0.220 4.102 4.320 0.004 0.000 0.214 358 A C 2.390 179.858 177.584 -0.194 0.000 1.187 358 A CA 1.686 53.646 52.037 -0.128 0.000 0.614 358 A CB -0.390 18.329 19.000 -0.469 0.000 0.826 358 A HN 0.307 nan 8.150 nan 0.000 0.442 359 K N -0.001 120.094 120.400 -0.508 0.000 2.032 359 K HA -0.225 4.097 4.320 0.004 0.000 0.209 359 K C 1.898 178.448 176.600 -0.084 0.000 1.048 359 K CA 1.846 57.902 56.287 -0.385 0.000 0.927 359 K CB -0.249 31.962 32.500 -0.483 0.000 0.712 359 K HN 0.602 nan 8.250 nan 0.000 0.441 360 E N -0.304 119.875 120.200 -0.034 0.000 2.070 360 E HA -0.227 4.126 4.350 0.004 0.000 0.197 360 E C 1.895 178.560 176.600 0.109 0.000 1.004 360 E CA 1.615 58.044 56.400 0.048 0.000 0.805 360 E CB -0.271 29.459 29.700 0.050 0.000 0.744 360 E HN 0.345 nan 8.360 nan 0.000 0.451 361 F N 1.475 121.434 119.950 0.014 0.000 2.075 361 F HA -0.184 4.345 4.527 0.004 0.000 0.297 361 F C 1.957 177.818 175.800 0.102 0.000 1.113 361 F CA 1.385 59.427 58.000 0.070 0.000 1.218 361 F CB -0.336 38.712 39.000 0.080 0.000 0.984 361 F HN -0.087 nan 8.300 nan 0.000 0.472 362 L N -0.006 121.146 121.223 -0.118 0.000 2.131 362 L HA -0.216 4.126 4.340 0.004 0.000 0.210 362 L C 2.110 178.954 176.870 -0.044 0.000 1.092 362 L CA 1.335 56.110 54.840 -0.108 0.000 0.759 362 L CB -0.881 41.239 42.059 0.101 0.000 0.903 362 L HN 0.112 nan 8.230 nan 0.000 0.435 363 D N -0.212 120.213 120.400 0.040 0.000 2.117 363 D HA -0.178 4.464 4.640 0.004 0.000 0.198 363 D C 2.310 178.647 176.300 0.062 0.000 0.982 363 D CA 1.077 55.181 54.000 0.174 0.000 0.828 363 D CB -0.119 40.894 40.800 0.355 0.000 0.967 363 D HN 0.387 nan 8.370 nan 0.000 0.464 364 Q N -0.753 119.015 119.800 -0.053 0.000 2.079 364 Q HA -0.174 4.168 4.340 0.004 0.000 0.200 364 Q C 2.001 177.807 176.000 -0.324 0.000 0.974 364 Q CA 0.997 56.736 55.803 -0.108 0.000 0.840 364 Q CB -0.209 28.520 28.738 -0.016 0.000 0.898 364 Q HN 0.369 nan 8.270 nan 0.000 0.430 365 Y N -0.026 119.839 120.300 -0.726 0.000 2.089 365 Y HA -0.295 4.257 4.550 0.004 0.000 0.282 365 Y C 1.713 177.125 175.900 -0.814 0.000 1.139 365 Y CA 1.570 58.954 58.100 -1.193 0.000 1.123 365 Y CB -0.572 37.129 38.460 -1.265 0.000 0.980 365 Y HN 0.077 nan 8.280 nan 0.000 0.493 366 Y N -0.485 119.359 120.300 -0.760 0.000 2.274 366 Y HA -0.222 4.331 4.550 0.004 0.000 0.290 366 Y C 3.095 178.728 175.900 -0.445 0.000 1.145 366 Y CA 1.854 59.505 58.100 -0.748 0.000 1.203 366 Y CB -0.654 37.224 38.460 -0.972 0.000 0.984 366 Y HN 0.267 nan 8.280 nan 0.000 0.533 367 S N -0.653 114.961 115.700 -0.144 0.000 2.368 367 S HA -0.192 4.281 4.470 0.004 0.000 0.224 367 S C 2.380 176.872 174.600 -0.180 0.000 1.029 367 S CA 1.348 59.508 58.200 -0.068 0.000 0.988 367 S CB -0.693 62.457 63.200 -0.083 0.000 0.838 367 S HN 0.584 nan 8.310 nan 0.000 0.462 368 S N 2.323 117.850 115.700 -0.289 0.000 2.383 368 S HA -0.110 4.362 4.470 0.004 0.000 0.229 368 S C 1.767 176.222 174.600 -0.241 0.000 1.030 368 S CA 1.281 59.354 58.200 -0.212 0.000 1.002 368 S CB -1.089 61.991 63.200 -0.200 0.000 0.829 368 S HN 0.830 nan 8.310 nan 0.000 0.467 369 I N -2.276 118.035 120.570 -0.433 0.000 3.812 369 I HA 0.376 4.549 4.170 0.004 0.000 0.320 369 I C 0.067 176.060 176.117 -0.207 0.000 1.276 369 I CA -0.408 60.677 61.300 -0.358 0.000 1.164 369 I CB -0.635 37.016 38.000 -0.582 0.000 1.009 369 I HN 0.028 nan 8.210 nan 0.000 0.431 370 K N 2.118 122.431 120.400 -0.145 0.000 3.244 370 K HA -0.138 4.184 4.320 0.004 0.000 0.270 370 K C -0.170 176.420 176.600 -0.016 0.000 1.016 370 K CA 0.284 56.538 56.287 -0.056 0.000 0.754 370 K CB -0.856 31.619 32.500 -0.043 0.000 1.326 370 K HN 0.497 nan 8.250 nan 0.000 0.465 371 R N 0.084 120.590 120.500 0.011 0.000 2.582 371 R HA 0.123 4.465 4.340 0.004 0.000 0.453 371 R C -0.345 176.048 176.300 0.155 0.000 0.969 371 R CA -0.401 55.752 56.100 0.088 0.000 1.113 371 R CB -0.020 30.354 30.300 0.124 0.000 1.507 371 R HN 0.192 nan 8.270 nan 0.000 0.587 372 F N 1.312 121.273 119.950 0.018 0.000 2.538 372 F HA 0.282 4.812 4.527 0.004 0.000 0.371 372 F C 1.482 177.384 175.800 0.170 0.000 1.087 372 F CA 1.921 59.980 58.000 0.097 0.000 1.250 372 F CB 0.746 39.761 39.000 0.025 0.000 1.110 372 F HN 0.540 nan 8.300 nan 0.000 0.570 373 G N 3.030 111.695 108.800 -0.226 0.000 2.205 373 G HA2 -0.312 3.650 3.960 0.004 0.000 0.261 373 G HA3 -0.312 3.650 3.960 0.004 0.000 0.261 373 G C 0.399 175.201 174.900 -0.164 0.000 0.980 373 G CA 0.379 45.305 45.100 -0.290 0.000 0.632 373 G HN 1.189 nan 8.290 nan 0.000 0.533 374 S N -0.358 115.301 115.700 -0.069 0.000 2.606 374 S HA 0.418 4.890 4.470 0.004 0.000 0.257 374 S C 1.423 175.950 174.600 -0.120 0.000 1.327 374 S CA 0.745 58.912 58.200 -0.055 0.000 0.984 374 S CB 1.484 64.689 63.200 0.010 0.000 0.941 374 S HN 0.521 nan 8.310 nan 0.000 0.576 375 K N 0.440 120.791 120.400 -0.083 0.000 2.097 375 K HA -0.073 4.249 4.320 0.004 0.000 0.205 375 K C 2.266 178.804 176.600 -0.104 0.000 1.050 375 K CA 1.149 57.379 56.287 -0.094 0.000 0.938 375 K CB -0.886 31.582 32.500 -0.054 0.000 0.718 375 K HN 0.754 nan 8.250 nan 0.000 0.442 376 A N 0.851 123.636 122.820 -0.060 0.000 1.940 376 A HA -0.231 4.091 4.320 0.004 0.000 0.219 376 A C 2.019 179.466 177.584 -0.228 0.000 1.176 376 A CA 1.938 53.961 52.037 -0.023 0.000 0.631 376 A CB -0.890 18.186 19.000 0.127 0.000 0.814 376 A HN 0.549 nan 8.150 nan 0.000 0.446 377 H N -0.464 118.207 119.070 -0.665 0.000 2.326 377 H HA -0.014 4.545 4.556 0.004 0.000 0.301 377 H C 1.906 176.841 175.328 -0.654 0.000 1.081 377 H CA 2.017 57.300 56.048 -1.274 0.000 1.334 377 H CB -0.282 28.835 29.762 -1.075 0.000 1.385 377 H HN 0.289 nan 8.280 nan 0.000 0.504 378 M N 0.482 119.795 119.600 -0.479 0.000 2.159 378 M HA -0.112 4.371 4.480 0.004 0.000 0.263 378 M C 1.583 177.751 176.300 -0.220 0.000 1.063 378 M CA 1.196 56.254 55.300 -0.403 0.000 1.110 378 M CB -0.679 31.733 32.600 -0.314 0.000 1.374 378 M HN 0.269 nan 8.290 nan 0.000 0.411 379 D N -0.144 120.160 120.400 -0.160 0.000 2.097 379 D HA -0.151 4.492 4.640 0.004 0.000 0.195 379 D C 2.080 178.354 176.300 -0.044 0.000 0.989 379 D CA 1.100 55.051 54.000 -0.082 0.000 0.827 379 D CB -0.320 40.452 40.800 -0.048 0.000 0.966 379 D HN 0.134 nan 8.370 nan 0.000 0.456 380 R N 0.891 121.367 120.500 -0.040 0.000 2.091 380 R HA -0.051 4.292 4.340 0.004 0.000 0.238 380 R C 2.338 178.666 176.300 0.046 0.000 1.136 380 R CA 0.970 57.097 56.100 0.045 0.000 0.959 380 R CB -0.895 29.485 30.300 0.132 0.000 0.856 380 R HN 0.201 nan 8.270 nan 0.000 0.437 381 L N 0.005 121.228 121.223 0.001 0.000 2.012 381 L HA -0.170 4.172 4.340 0.004 0.000 0.210 381 L C 2.571 179.508 176.870 0.112 0.000 1.073 381 L CA 2.025 56.906 54.840 0.068 0.000 0.748 381 L CB -0.528 41.525 42.059 -0.011 0.000 0.891 381 L HN 0.411 nan 8.230 nan 0.000 0.431 382 E N 0.022 120.227 120.200 0.008 0.000 2.072 382 E HA -0.276 4.076 4.350 0.004 0.000 0.191 382 E C 2.085 178.680 176.600 -0.008 0.000 0.985 382 E CA 1.176 57.561 56.400 -0.026 0.000 0.801 382 E CB 0.081 29.748 29.700 -0.056 0.000 0.750 382 E HN 0.411 nan 8.360 nan 0.000 0.452 383 E N -0.081 120.128 120.200 0.015 0.000 2.058 383 E HA -0.191 4.162 4.350 0.004 0.000 0.194 383 E C 2.087 178.716 176.600 0.048 0.000 0.997 383 E CA 1.463 57.882 56.400 0.031 0.000 0.801 383 E CB 0.129 29.859 29.700 0.050 0.000 0.746 383 E HN 0.147 nan 8.360 nan 0.000 0.450 384 V N 1.505 121.458 119.914 0.064 0.000 2.307 384 V HA -0.258 3.864 4.120 0.004 0.000 0.245 384 V C 2.328 178.462 176.094 0.067 0.000 1.045 384 V CA 2.022 64.337 62.300 0.024 0.000 1.024 384 V CB -0.847 30.906 31.823 -0.117 0.000 0.651 384 V HN 0.380 nan 8.190 nan 0.000 0.449 385 N N 0.494 119.273 118.700 0.132 0.000 2.069 385 N HA -0.220 4.523 4.740 0.004 0.000 0.191 385 N C 1.783 177.211 175.510 -0.137 0.000 1.031 385 N CA 1.863 54.811 53.050 -0.170 0.000 0.852 385 N CB -0.205 37.913 38.487 -0.616 0.000 1.018 385 N HN 0.443 nan 8.380 nan 0.000 0.423 386 K N 0.183 120.533 120.400 -0.084 0.000 2.009 386 K HA -0.169 4.153 4.320 0.004 0.000 0.210 386 K C 2.034 178.627 176.600 -0.011 0.000 1.049 386 K CA 1.437 57.691 56.287 -0.055 0.000 0.929 386 K CB -0.256 32.223 32.500 -0.035 0.000 0.714 386 K HN 0.354 nan 8.250 nan 0.000 0.440 387 E N 0.936 121.151 120.200 0.027 0.000 2.097 387 E HA -0.219 4.134 4.350 0.004 0.000 0.196 387 E C 1.985 178.632 176.600 0.078 0.000 1.000 387 E CA 1.217 57.657 56.400 0.066 0.000 0.804 387 E CB -0.022 29.749 29.700 0.118 0.000 0.740 387 E HN 0.256 nan 8.360 nan 0.000 0.454 388 I N 0.464 121.083 120.570 0.082 0.000 2.142 388 I HA -0.245 3.927 4.170 0.004 0.000 0.240 388 I C 2.587 178.731 176.117 0.045 0.000 1.078 388 I CA 1.308 62.666 61.300 0.097 0.000 1.343 388 I CB -0.301 37.770 38.000 0.118 0.000 1.046 388 I HN 0.137 nan 8.210 nan 0.000 0.405 389 E N 0.794 120.993 120.200 -0.001 0.000 2.085 389 E HA -0.238 4.115 4.350 0.004 0.000 0.194 389 E C 2.231 178.829 176.600 -0.004 0.000 0.994 389 E CA 1.897 58.285 56.400 -0.020 0.000 0.801 389 E CB -0.158 29.507 29.700 -0.059 0.000 0.743 389 E HN 0.305 nan 8.360 nan 0.000 0.453 390 S N -1.461 114.241 115.700 0.003 0.000 2.357 390 S HA -0.100 4.372 4.470 0.004 0.000 0.221 390 S C 1.952 176.563 174.600 0.019 0.000 1.031 390 S CA 1.958 60.163 58.200 0.009 0.000 0.982 390 S CB -0.496 62.711 63.200 0.011 0.000 0.853 390 S HN 0.539 nan 8.310 nan 0.000 0.458 391 T N -3.172 111.402 114.554 0.034 0.000 3.010 391 T HA 0.392 4.744 4.350 0.004 0.000 0.257 391 T C 0.758 175.481 174.700 0.038 0.000 1.020 391 T CA 0.811 62.931 62.100 0.035 0.000 0.938 391 T CB 0.118 69.012 68.868 0.044 0.000 1.049 391 T HN 0.302 nan 8.240 nan 0.000 0.522 392 S N -0.454 115.276 115.700 0.048 0.000 2.857 392 S HA -0.150 4.322 4.470 0.004 0.000 0.268 392 S C 0.322 174.969 174.600 0.078 0.000 1.297 392 S CA 1.402 59.633 58.200 0.052 0.000 1.280 392 S CB -1.944 61.275 63.200 0.031 0.000 1.562 392 S HN 1.007 nan 8.310 nan 0.000 0.661 393 T N -0.914 113.704 114.554 0.108 0.000 2.606 393 T HA 0.704 5.056 4.350 0.004 0.000 0.289 393 T C -2.099 172.765 174.700 0.273 0.000 1.113 393 T CA 0.138 62.325 62.100 0.145 0.000 1.106 393 T CB 1.434 70.317 68.868 0.026 0.000 1.611 393 T HN 0.945 nan 8.240 nan 0.000 0.471 394 Y N -0.474 119.833 120.300 0.012 0.000 2.687 394 Y HA 0.693 5.246 4.550 0.004 0.000 0.338 394 Y C -1.748 174.168 175.900 0.026 0.000 1.189 394 Y CA -1.258 56.861 58.100 0.033 0.000 1.097 394 Y CB 0.751 39.249 38.460 0.064 0.000 1.342 394 Y HN 0.421 nan 8.280 nan 0.000 0.461 395 Q N 3.155 122.978 119.800 0.037 0.000 2.256 395 Q HA 0.510 4.853 4.340 0.004 0.000 0.257 395 Q C -0.747 175.277 176.000 0.039 0.000 0.936 395 Q CA -0.772 55.008 55.803 -0.038 0.000 0.903 395 Q CB 2.638 31.393 28.738 0.028 0.000 1.263 395 Q HN 0.819 nan 8.270 nan 0.000 0.440 396 L N 2.013 123.225 121.223 -0.018 0.000 2.395 396 L HA 0.285 4.627 4.340 0.004 0.000 0.269 396 L C 0.832 177.730 176.870 0.047 0.000 1.133 396 L CA -0.505 54.373 54.840 0.062 0.000 0.812 396 L CB 0.456 42.531 42.059 0.028 0.000 1.125 396 L HN 0.251 nan 8.230 nan 0.000 0.452 397 K N 1.303 121.730 120.400 0.044 0.000 2.168 397 K HA 0.069 4.392 4.320 0.004 0.000 0.258 397 K C 0.196 176.779 176.600 -0.030 0.000 1.010 397 K CA -0.586 55.708 56.287 0.010 0.000 0.929 397 K CB 0.801 33.301 32.500 0.000 0.000 0.998 397 K HN 0.458 nan 8.250 nan 0.000 0.479 398 D N 0.980 121.363 120.400 -0.027 0.000 2.133 398 D HA -0.180 4.463 4.640 0.004 0.000 0.195 398 D C 1.825 178.095 176.300 -0.050 0.000 0.997 398 D CA 2.227 56.200 54.000 -0.044 0.000 0.840 398 D CB -0.370 40.411 40.800 -0.032 0.000 0.947 398 D HN 0.751 nan 8.370 nan 0.000 0.452 399 T N -0.949 113.577 114.554 -0.047 0.000 2.720 399 T HA -0.178 4.174 4.350 0.004 0.000 0.268 399 T C 1.757 176.386 174.700 -0.118 0.000 1.037 399 T CA 1.317 63.395 62.100 -0.037 0.000 1.144 399 T CB -0.470 68.404 68.868 0.010 0.000 0.864 399 T HN 0.260 nan 8.240 nan 0.000 0.444 400 E N 0.871 120.895 120.200 -0.293 0.000 2.106 400 E HA 0.037 4.389 4.350 0.004 0.000 0.192 400 E C 2.109 178.754 176.600 0.075 0.000 0.984 400 E CA 0.713 56.929 56.400 -0.306 0.000 0.806 400 E CB -0.290 29.276 29.700 -0.222 0.000 0.750 400 E HN 0.299 nan 8.360 nan 0.000 0.458 401 L N 1.203 122.415 121.223 -0.018 0.000 1.994 401 L HA -0.162 4.181 4.340 0.004 0.000 0.208 401 L C 2.078 178.918 176.870 -0.050 0.000 1.071 401 L CA 1.585 56.374 54.840 -0.085 0.000 0.745 401 L CB -0.248 41.716 42.059 -0.158 0.000 0.892 401 L HN 0.106 nan 8.230 nan 0.000 0.431 402 I N -1.673 118.890 120.570 -0.012 0.000 2.179 402 I HA -0.352 3.820 4.170 0.004 0.000 0.242 402 I C 2.416 178.618 176.117 0.141 0.000 1.088 402 I CA 1.770 63.083 61.300 0.021 0.000 1.357 402 I CB -0.513 37.498 38.000 0.018 0.000 1.051 402 I HN 0.377 nan 8.210 nan 0.000 0.409 403 Y N 1.712 122.084 120.300 0.119 0.000 2.181 403 Y HA -0.186 4.367 4.550 0.004 0.000 0.288 403 Y C 2.377 178.488 175.900 0.352 0.000 1.146 403 Y CA 1.644 59.910 58.100 0.275 0.000 1.164 403 Y CB -0.831 37.779 38.460 0.251 0.000 0.982 403 Y HN 0.076 nan 8.280 nan 0.000 0.515 404 G N -0.005 108.954 108.800 0.265 0.000 2.421 404 G HA2 -0.276 3.686 3.960 0.004 0.000 0.216 404 G HA3 -0.276 3.686 3.960 0.004 0.000 0.216 404 G C 1.832 176.697 174.900 -0.058 0.000 1.171 404 G CA 1.140 46.300 45.100 0.099 0.000 0.775 404 G HN 0.634 nan 8.290 nan 0.000 0.543 405 A N 0.936 123.719 122.820 -0.061 0.000 1.883 405 A HA -0.049 4.274 4.320 0.004 0.000 0.217 405 A C 2.303 179.924 177.584 0.062 0.000 1.186 405 A CA 2.061 54.060 52.037 -0.063 0.000 0.624 405 A CB -0.438 18.531 19.000 -0.051 0.000 0.822 405 A HN 0.374 nan 8.150 nan 0.000 0.444 406 K N -1.156 119.319 120.400 0.125 0.000 2.103 406 K HA -0.166 4.157 4.320 0.004 0.000 0.207 406 K C 1.924 178.582 176.600 0.098 0.000 1.048 406 K CA 1.519 57.947 56.287 0.235 0.000 0.930 406 K CB -0.324 32.332 32.500 0.260 0.000 0.716 406 K HN 0.660 nan 8.250 nan 0.000 0.444 407 H N -0.478 118.532 119.070 -0.101 0.000 2.470 407 H HA 0.063 4.622 4.556 0.004 0.000 0.289 407 H C 2.068 177.269 175.328 -0.212 0.000 1.033 407 H CA 0.936 56.816 56.048 -0.281 0.000 1.331 407 H CB 0.228 29.720 29.762 -0.449 0.000 1.414 407 H HN 0.232 nan 8.280 nan 0.000 0.545 408 A N 1.211 123.946 122.820 -0.141 0.000 1.933 408 A HA -0.190 4.132 4.320 0.004 0.000 0.218 408 A C 2.186 179.773 177.584 0.005 0.000 1.175 408 A CA 1.249 53.089 52.037 -0.329 0.000 0.628 408 A CB -0.799 17.624 19.000 -0.960 0.000 0.814 408 A HN 0.506 nan 8.150 nan 0.000 0.444 409 W N 0.914 122.216 121.300 0.003 0.000 2.407 409 W HA -0.078 4.584 4.660 0.004 0.000 0.305 409 W C 2.292 178.772 176.519 -0.066 0.000 1.196 409 W CA 1.366 58.755 57.345 0.072 0.000 1.311 409 W CB -0.684 28.806 29.460 0.050 0.000 1.135 409 W HN 0.360 nan 8.180 nan 0.000 0.514 410 R N 0.402 120.810 120.500 -0.152 0.000 2.127 410 R HA -0.179 4.163 4.340 0.004 0.000 0.238 410 R C 1.350 177.461 176.300 -0.316 0.000 1.134 410 R CA 1.789 57.551 56.100 -0.564 0.000 0.975 410 R CB -0.482 29.044 30.300 -1.291 0.000 0.865 410 R HN 0.078 nan 8.270 nan 0.000 0.447 411 N N 0.134 118.726 118.700 -0.179 0.000 2.336 411 N HA 0.042 4.784 4.740 0.004 0.000 0.189 411 N C -0.516 174.961 175.510 -0.054 0.000 1.113 411 N CA 0.511 53.490 53.050 -0.119 0.000 0.858 411 N CB 0.796 39.223 38.487 -0.101 0.000 0.970 411 N HN 0.145 nan 8.380 nan 0.000 0.471 412 A N 1.154 123.995 122.820 0.035 0.000 2.655 412 A HA 0.150 4.473 4.320 0.004 0.000 0.297 412 A C 1.466 179.055 177.584 0.008 0.000 1.461 412 A CA -0.175 51.892 52.037 0.050 0.000 1.146 412 A CB -0.263 18.827 19.000 0.150 0.000 1.108 412 A HN 0.264 nan 8.150 nan 0.000 0.550 413 S N 2.657 118.321 115.700 -0.060 0.000 2.469 413 S HA -0.168 4.304 4.470 0.004 0.000 0.238 413 S C 1.416 175.983 174.600 -0.054 0.000 0.998 413 S CA 1.212 59.375 58.200 -0.061 0.000 0.957 413 S CB -0.223 62.907 63.200 -0.116 0.000 0.764 413 S HN 0.756 nan 8.310 nan 0.000 0.514 414 R N -0.468 119.971 120.500 -0.100 0.000 2.317 414 R HA 0.280 4.622 4.340 0.004 0.000 0.208 414 R C 0.026 176.355 176.300 0.048 0.000 0.914 414 R CA -0.030 56.034 56.100 -0.061 0.000 1.060 414 R CB -0.108 29.968 30.300 -0.372 0.000 1.015 414 R HN 0.412 nan 8.270 nan 0.000 0.498 415 C N 0.671 119.984 119.300 0.021 0.000 2.265 415 C HA 0.237 4.699 4.460 0.004 0.000 0.332 415 C C 1.862 176.828 174.990 -0.039 0.000 1.248 415 C CA -0.645 58.406 59.018 0.056 0.000 1.727 415 C CB 0.593 28.429 27.740 0.160 0.000 2.348 415 C HN 0.274 nan 8.230 nan 0.000 0.519 416 V N 5.887 125.727 119.914 -0.123 0.000 3.306 416 V HA 0.181 4.303 4.120 0.004 0.000 0.264 416 V C 1.845 177.970 176.094 0.052 0.000 1.149 416 V CA 2.133 64.263 62.300 -0.283 0.000 1.143 416 V CB -0.091 31.583 31.823 -0.249 0.000 0.767 416 V HN 1.071 nan 8.190 nan 0.000 0.476 417 G N -0.692 108.173 108.800 0.109 0.000 3.314 417 G HA2 0.026 3.988 3.960 0.004 0.000 0.238 417 G HA3 0.026 3.988 3.960 0.004 0.000 0.238 417 G C 1.254 176.233 174.900 0.131 0.000 1.184 417 G CA -0.326 44.854 45.100 0.133 0.000 0.806 417 G HN 0.433 nan 8.290 nan 0.000 0.536 418 R N -0.165 120.380 120.500 0.075 0.000 2.285 418 R HA 0.099 4.442 4.340 0.004 0.000 0.213 418 R C 2.031 177.863 176.300 -0.779 0.000 1.068 418 R CA 0.171 56.073 56.100 -0.329 0.000 1.004 418 R CB -0.187 30.035 30.300 -0.131 0.000 0.873 418 R HN 0.447 nan 8.270 nan 0.000 0.467 419 I N 1.084 121.273 120.570 -0.635 0.000 2.530 419 I HA -0.270 3.902 4.170 0.004 0.000 0.257 419 I C 1.239 177.168 176.117 -0.313 0.000 1.179 419 I CA 1.362 62.361 61.300 -0.501 0.000 1.440 419 I CB 0.149 38.092 38.000 -0.095 0.000 1.087 419 I HN 0.224 nan 8.210 nan 0.000 0.440 420 Q N 0.448 120.033 119.800 -0.358 0.000 2.360 420 Q HA -0.100 4.243 4.340 0.004 0.000 0.202 420 Q C 1.621 177.102 176.000 -0.865 0.000 0.915 420 Q CA 0.384 55.961 55.803 -0.378 0.000 0.943 420 Q CB -0.203 28.479 28.738 -0.094 0.000 1.064 420 Q HN 0.781 nan 8.270 nan 0.000 0.511 421 W N 1.528 122.027 121.300 -1.336 0.000 2.305 421 W HA -0.273 4.389 4.660 0.004 0.000 0.308 421 W C 1.495 177.614 176.519 -0.667 0.000 1.226 421 W CA 1.721 58.135 57.345 -1.551 0.000 1.253 421 W CB -1.360 27.399 29.460 -1.168 0.000 1.146 421 W HN 0.187 nan 8.180 nan 0.000 0.507 422 S N 1.429 116.102 115.700 -1.712 0.000 2.447 422 S HA -0.115 4.357 4.470 0.004 0.000 0.233 422 S C 0.673 174.927 174.600 -0.577 0.000 1.006 422 S CA 0.838 58.200 58.200 -1.397 0.000 0.957 422 S CB -0.461 61.907 63.200 -1.386 0.000 0.773 422 S HN 0.139 nan 8.310 nan 0.000 0.507 423 K N 1.708 121.878 120.400 -0.383 0.000 2.231 423 K HA 0.595 4.917 4.320 0.004 0.000 0.255 423 K C -1.111 175.531 176.600 0.070 0.000 1.108 423 K CA -0.209 56.008 56.287 -0.117 0.000 0.997 423 K CB 0.988 33.468 32.500 -0.033 0.000 1.549 423 K HN 0.300 nan 8.250 nan 0.000 0.419 424 L N 1.419 122.678 121.223 0.061 0.000 2.436 424 L HA 0.419 4.761 4.340 0.004 0.000 0.268 424 L C -1.458 175.399 176.870 -0.022 0.000 0.974 424 L CA -0.638 54.291 54.840 0.148 0.000 0.826 424 L CB 2.161 44.383 42.059 0.273 0.000 1.291 424 L HN 0.374 nan 8.230 nan 0.000 0.406 425 Q N 3.191 122.934 119.800 -0.096 0.000 2.303 425 Q HA 0.591 4.933 4.340 0.004 0.000 0.257 425 Q C -1.665 174.002 176.000 -0.555 0.000 0.941 425 Q CA -0.253 55.327 55.803 -0.371 0.000 0.931 425 Q CB 1.387 29.844 28.738 -0.469 0.000 1.215 425 Q HN 0.543 nan 8.270 nan 0.000 0.437 426 V N 5.913 125.501 119.914 -0.543 0.000 2.370 426 V HA 0.441 4.563 4.120 0.004 0.000 0.279 426 V C -0.694 175.041 176.094 -0.599 0.000 1.029 426 V CA -0.526 61.505 62.300 -0.448 0.000 0.870 426 V CB 0.528 32.205 31.823 -0.243 0.000 0.984 426 V HN 0.651 nan 8.190 nan 0.000 0.451 427 F N 2.567 122.366 119.950 -0.252 0.000 2.404 427 F HA 0.377 4.906 4.527 0.004 0.000 0.354 427 F C 0.482 176.097 175.800 -0.309 0.000 1.122 427 F CA -0.933 56.916 58.000 -0.252 0.000 1.080 427 F CB 1.162 40.016 39.000 -0.243 0.000 1.131 427 F HN 0.415 nan 8.300 nan 0.000 0.471 428 D N 3.288 123.631 120.400 -0.094 0.000 2.393 428 D HA 0.333 4.976 4.640 0.004 0.000 0.232 428 D C 0.182 176.295 176.300 -0.311 0.000 1.192 428 D CA 0.121 54.000 54.000 -0.201 0.000 0.882 428 D CB 1.094 41.822 40.800 -0.119 0.000 1.038 428 D HN 0.619 nan 8.370 nan 0.000 0.499 429 A N 4.532 126.994 122.820 -0.598 0.000 2.610 429 A HA 0.149 4.471 4.320 0.004 0.000 0.286 429 A C 1.636 178.952 177.584 -0.446 0.000 1.306 429 A CA -0.368 51.090 52.037 -0.966 0.000 0.942 429 A CB -0.025 17.901 19.000 -1.789 0.000 1.112 429 A HN 0.520 nan 8.150 nan 0.000 0.527 430 R N 0.504 120.852 120.500 -0.253 0.000 2.280 430 R HA -0.081 4.262 4.340 0.004 0.000 0.207 430 R C 0.647 176.913 176.300 -0.057 0.000 1.043 430 R CA 1.200 57.217 56.100 -0.138 0.000 1.006 430 R CB 0.044 30.298 30.300 -0.076 0.000 0.885 430 R HN 0.667 nan 8.270 nan 0.000 0.467 431 D N -0.804 119.603 120.400 0.012 0.000 2.339 431 D HA -0.056 4.587 4.640 0.004 0.000 0.217 431 D C 0.282 176.685 176.300 0.173 0.000 1.050 431 D CA -0.256 53.799 54.000 0.093 0.000 0.856 431 D CB -0.497 40.374 40.800 0.118 0.000 0.922 431 D HN -0.010 nan 8.370 nan 0.000 0.518 432 C N 1.657 121.079 119.300 0.203 0.000 2.637 432 C HA 0.415 4.878 4.460 0.004 0.000 0.418 432 C C 1.875 177.096 174.990 0.384 0.000 1.319 432 C CA 0.751 59.985 59.018 0.360 0.000 1.949 432 C CB -0.212 27.822 27.740 0.491 0.000 2.639 432 C HN 0.555 nan 8.230 nan 0.000 0.594 433 T N 0.667 115.455 114.554 0.390 0.000 2.958 433 T HA 0.253 4.606 4.350 0.004 0.000 0.256 433 T C 0.395 175.258 174.700 0.270 0.000 0.983 433 T CA 0.609 62.944 62.100 0.392 0.000 0.924 433 T CB -0.094 68.919 68.868 0.242 0.000 1.136 433 T HN 0.866 nan 8.240 nan 0.000 0.506 434 T N -1.771 112.927 114.554 0.240 0.000 2.901 434 T HA 0.804 5.156 4.350 0.004 0.000 0.293 434 T C 1.429 176.206 174.700 0.129 0.000 1.084 434 T CA -0.234 61.955 62.100 0.147 0.000 1.008 434 T CB 1.537 70.509 68.868 0.172 0.000 1.170 434 T HN 0.072 nan 8.240 nan 0.000 0.509 435 A N 0.190 123.067 122.820 0.096 0.000 1.933 435 A HA -0.060 4.262 4.320 0.004 0.000 0.218 435 A C 1.979 179.518 177.584 -0.076 0.000 1.175 435 A CA 1.868 53.938 52.037 0.056 0.000 0.628 435 A CB -1.448 17.668 19.000 0.193 0.000 0.814 435 A HN 1.005 nan 8.150 nan 0.000 0.444 436 H N -0.850 118.264 119.070 0.074 0.000 2.389 436 H HA 0.015 4.573 4.556 0.004 0.000 0.299 436 H C 2.353 177.667 175.328 -0.023 0.000 1.081 436 H CA 1.459 57.486 56.048 -0.034 0.000 1.345 436 H CB -0.245 29.610 29.762 0.154 0.000 1.393 436 H HN 0.486 nan 8.280 nan 0.000 0.520 437 G N -0.119 108.791 108.800 0.184 0.000 2.408 437 G HA2 -0.231 3.732 3.960 0.004 0.000 0.217 437 G HA3 -0.231 3.732 3.960 0.004 0.000 0.217 437 G C 1.579 176.626 174.900 0.245 0.000 1.150 437 G CA 0.812 46.027 45.100 0.191 0.000 0.776 437 G HN 0.292 nan 8.290 nan 0.000 0.542 438 M N -0.532 119.143 119.600 0.124 0.000 2.132 438 M HA 0.091 4.574 4.480 0.004 0.000 0.263 438 M C 2.288 178.614 176.300 0.042 0.000 1.065 438 M CA 1.075 56.388 55.300 0.022 0.000 1.122 438 M CB -0.362 32.032 32.600 -0.343 0.000 1.365 438 M HN 0.296 nan 8.290 nan 0.000 0.411 439 F N 1.383 121.113 119.950 -0.367 0.000 2.102 439 F HA -0.278 4.252 4.527 0.004 0.000 0.298 439 F C 2.081 177.771 175.800 -0.183 0.000 1.105 439 F CA 1.974 59.700 58.000 -0.457 0.000 1.239 439 F CB -0.262 38.084 39.000 -1.090 0.000 0.991 439 F HN 0.151 nan 8.300 nan 0.000 0.474 440 N N -0.495 118.050 118.700 -0.257 0.000 2.084 440 N HA -0.253 4.489 4.740 0.004 0.000 0.190 440 N C 1.820 177.172 175.510 -0.263 0.000 1.030 440 N CA 1.989 54.843 53.050 -0.328 0.000 0.849 440 N CB -0.688 37.684 38.487 -0.191 0.000 1.012 440 N HN 0.499 nan 8.380 nan 0.000 0.423 441 Y N 0.275 120.534 120.300 -0.070 0.000 2.181 441 Y HA -0.070 4.482 4.550 0.004 0.000 0.288 441 Y C 2.090 177.947 175.900 -0.073 0.000 1.146 441 Y CA 0.989 59.073 58.100 -0.028 0.000 1.164 441 Y CB -0.037 38.537 38.460 0.189 0.000 0.982 441 Y HN 0.131 nan 8.280 nan 0.000 0.515 442 I N -1.724 118.916 120.570 0.117 0.000 2.439 442 I HA -0.315 3.858 4.170 0.004 0.000 0.251 442 I C 2.199 178.230 176.117 -0.144 0.000 1.139 442 I CA 0.606 61.907 61.300 0.003 0.000 1.438 442 I CB -0.433 37.568 38.000 0.001 0.000 1.085 442 I HN 0.325 nan 8.210 nan 0.000 0.427 443 C N 0.874 119.979 119.300 -0.324 0.000 2.446 443 C HA -0.115 4.347 4.460 0.004 0.000 0.277 443 C C 2.595 177.474 174.990 -0.185 0.000 1.275 443 C CA 0.797 59.614 59.018 -0.334 0.000 1.727 443 C CB -1.319 26.086 27.740 -0.558 0.000 2.010 443 C HN 0.547 nan 8.230 nan 0.000 0.486 444 N N -0.135 118.449 118.700 -0.193 0.000 2.223 444 N HA -0.136 4.607 4.740 0.004 0.000 0.185 444 N C 1.440 176.847 175.510 -0.173 0.000 1.016 444 N CA 1.281 54.219 53.050 -0.188 0.000 0.863 444 N CB -0.752 37.576 38.487 -0.265 0.000 0.983 444 N HN 0.770 nan 8.380 nan 0.000 0.429 445 H N -0.005 118.901 119.070 -0.273 0.000 2.333 445 H HA 0.053 4.611 4.556 0.004 0.000 0.302 445 H C 1.784 177.111 175.328 -0.002 0.000 1.075 445 H CA 1.044 56.970 56.048 -0.203 0.000 1.348 445 H CB 0.189 29.879 29.762 -0.121 0.000 1.393 445 H HN -0.116 nan 8.280 nan 0.000 0.509 446 V N 1.098 121.115 119.914 0.171 0.000 2.407 446 V HA -0.228 3.894 4.120 0.004 0.000 0.248 446 V C 2.451 178.609 176.094 0.107 0.000 1.055 446 V CA 2.130 64.496 62.300 0.111 0.000 1.049 446 V CB -0.436 31.378 31.823 -0.015 0.000 0.662 446 V HN 0.400 nan 8.190 nan 0.000 0.455 447 K N -1.051 119.389 120.400 0.067 0.000 2.062 447 K HA -0.186 4.137 4.320 0.004 0.000 0.205 447 K C 2.248 178.897 176.600 0.083 0.000 1.051 447 K CA 1.496 57.813 56.287 0.050 0.000 0.941 447 K CB -0.266 32.242 32.500 0.015 0.000 0.719 447 K HN 0.517 nan 8.250 nan 0.000 0.440 448 Y N 0.884 121.196 120.300 0.020 0.000 2.145 448 Y HA -0.220 4.333 4.550 0.004 0.000 0.286 448 Y C 1.961 177.931 175.900 0.117 0.000 1.145 448 Y CA 1.800 59.942 58.100 0.070 0.000 1.148 448 Y CB -0.426 38.093 38.460 0.098 0.000 0.981 448 Y HN 0.128 nan 8.280 nan 0.000 0.507 449 A N -0.572 122.399 122.820 0.252 0.000 1.902 449 A HA -0.180 4.142 4.320 0.004 0.000 0.217 449 A C 2.215 179.853 177.584 0.089 0.000 1.181 449 A CA 2.323 54.484 52.037 0.207 0.000 0.623 449 A CB -1.366 17.853 19.000 0.365 0.000 0.818 449 A HN 0.530 nan 8.150 nan 0.000 0.443 450 T N -0.414 114.191 114.554 0.085 0.000 2.708 450 T HA -0.133 4.220 4.350 0.004 0.000 0.266 450 T C 1.014 175.712 174.700 -0.003 0.000 1.037 450 T CA 1.096 63.232 62.100 0.059 0.000 1.146 450 T CB -0.552 68.348 68.868 0.054 0.000 0.865 450 T HN 0.747 nan 8.240 nan 0.000 0.435 451 N N 0.997 119.666 118.700 -0.052 0.000 2.705 451 N HA -0.266 4.477 4.740 0.004 0.000 0.255 451 N C -0.518 174.958 175.510 -0.055 0.000 1.008 451 N CA 0.470 53.465 53.050 -0.092 0.000 0.742 451 N CB -0.690 37.699 38.487 -0.164 0.000 0.906 451 N HN 0.470 nan 8.380 nan 0.000 0.541 452 K N -2.139 118.242 120.400 -0.033 0.000 3.130 452 K HA -0.277 4.046 4.320 0.004 0.000 0.282 452 K C 1.000 177.579 176.600 -0.035 0.000 1.145 452 K CA 1.072 57.341 56.287 -0.030 0.000 0.831 452 K CB -1.655 30.826 32.500 -0.033 0.000 1.226 452 K HN 0.882 nan 8.250 nan 0.000 0.478 453 G N 0.467 109.250 108.800 -0.027 0.000 2.284 453 G HA2 -0.290 3.672 3.960 0.004 0.000 0.201 453 G HA3 -0.290 3.672 3.960 0.004 0.000 0.201 453 G C -0.189 174.688 174.900 -0.038 0.000 0.998 453 G CA 0.046 45.127 45.100 -0.031 0.000 0.651 453 G HN 0.426 nan 8.290 nan 0.000 0.489 454 N N 1.721 120.388 118.700 -0.055 0.000 3.083 454 N HA 0.425 5.167 4.740 0.004 0.000 0.260 454 N C 0.656 176.128 175.510 -0.063 0.000 1.163 454 N CA -0.557 52.443 53.050 -0.084 0.000 1.060 454 N CB -0.125 38.311 38.487 -0.085 0.000 1.345 454 N HN 0.259 nan 8.380 nan 0.000 0.515 455 L N 2.170 123.379 121.223 -0.023 0.000 2.514 455 L HA 0.086 4.428 4.340 0.004 0.000 0.280 455 L C 0.605 177.582 176.870 0.178 0.000 1.223 455 L CA 0.675 55.581 54.840 0.110 0.000 0.864 455 L CB 0.169 42.393 42.059 0.274 0.000 1.118 455 L HN 0.426 nan 8.230 nan 0.000 0.494 456 R N 1.594 122.213 120.500 0.198 0.000 2.513 456 R HA 0.310 4.653 4.340 0.004 0.000 0.301 456 R C -0.598 175.890 176.300 0.313 0.000 0.968 456 R CA -0.588 55.655 56.100 0.238 0.000 0.872 456 R CB 2.085 32.386 30.300 0.001 0.000 1.177 456 R HN 0.584 nan 8.270 nan 0.000 0.444 457 S N 1.564 117.456 115.700 0.320 0.000 2.549 457 S HA 0.394 4.866 4.470 0.004 0.000 0.286 457 S C -0.160 174.531 174.600 0.152 0.000 1.314 457 S CA -0.074 58.222 58.200 0.160 0.000 1.062 457 S CB 1.078 64.354 63.200 0.126 0.000 0.865 457 S HN 0.708 nan 8.310 nan 0.000 0.498 458 A N 2.472 125.334 122.820 0.069 0.000 2.610 458 A HA 0.830 5.153 4.320 0.004 0.000 0.291 458 A C -1.293 176.279 177.584 -0.021 0.000 1.086 458 A CA -0.691 51.319 52.037 -0.046 0.000 0.677 458 A CB 1.192 20.148 19.000 -0.073 0.000 1.278 458 A HN 0.817 nan 8.150 nan 0.000 0.414 459 I N 0.203 120.747 120.570 -0.044 0.000 2.752 459 I HA 0.640 4.813 4.170 0.004 0.000 0.295 459 I C -1.277 174.900 176.117 0.100 0.000 1.219 459 I CA -0.091 61.298 61.300 0.148 0.000 1.030 459 I CB 2.404 40.470 38.000 0.110 0.000 1.259 459 I HN 0.604 nan 8.210 nan 0.000 0.423 460 T N 7.839 122.490 114.554 0.163 0.000 2.792 460 T HA 0.588 4.940 4.350 0.004 0.000 0.280 460 T C -0.440 174.044 174.700 -0.360 0.000 0.990 460 T CA -0.224 61.820 62.100 -0.093 0.000 0.960 460 T CB 0.968 69.789 68.868 -0.078 0.000 0.939 460 T HN 0.312 nan 8.240 nan 0.000 0.439 461 I N 4.071 124.336 120.570 -0.507 0.000 2.382 461 I HA 0.407 4.580 4.170 0.004 0.000 0.285 461 I C -0.517 175.255 176.117 -0.575 0.000 1.007 461 I CA -0.691 60.324 61.300 -0.476 0.000 1.142 461 I CB 0.738 38.439 38.000 -0.499 0.000 1.289 461 I HN 0.463 nan 8.210 nan 0.000 0.453 462 F N 6.493 126.352 119.950 -0.153 0.000 2.375 462 F HA 0.419 4.948 4.527 0.004 0.000 0.313 462 F C -1.831 173.824 175.800 -0.241 0.000 1.176 462 F CA -2.356 55.483 58.000 -0.269 0.000 1.142 462 F CB -0.216 38.669 39.000 -0.192 0.000 1.275 462 F HN 0.237 nan 8.300 nan 0.000 0.544 463 P HA -0.050 nan 4.420 nan 0.000 0.261 463 P C -0.857 176.384 177.300 -0.097 0.000 1.173 463 P CA 0.011 62.922 63.100 -0.314 0.000 0.760 463 P CB 0.135 31.410 31.700 -0.708 0.000 0.783 464 Q N 3.268 123.010 119.800 -0.095 0.000 2.584 464 Q HA 0.086 4.428 4.340 0.004 0.000 0.235 464 Q C 0.186 176.077 176.000 -0.181 0.000 1.079 464 Q CA -0.485 55.065 55.803 -0.422 0.000 0.977 464 Q CB 0.634 28.835 28.738 -0.895 0.000 1.293 464 Q HN 0.342 nan 8.270 nan 0.000 0.553 465 R N 0.314 120.699 120.500 -0.192 0.000 2.590 465 R HA 0.052 4.394 4.340 0.004 0.000 0.274 465 R C 0.242 176.502 176.300 -0.067 0.000 1.061 465 R CA 0.845 56.912 56.100 -0.055 0.000 1.081 465 R CB 0.630 30.895 30.300 -0.058 0.000 0.984 465 R HN 0.954 nan 8.270 nan 0.000 0.448 466 T N -0.604 113.952 114.554 0.004 0.000 3.422 466 T HA 0.003 4.355 4.350 0.004 0.000 0.192 466 T C 0.995 175.697 174.700 0.004 0.000 0.857 466 T CA 0.276 62.367 62.100 -0.015 0.000 1.400 466 T CB -0.338 68.514 68.868 -0.025 0.000 1.864 466 T HN 0.708 nan 8.240 nan 0.000 0.415 467 D N 0.901 121.323 120.400 0.036 0.000 2.339 467 D HA 0.263 4.906 4.640 0.004 0.000 0.217 467 D C 1.640 177.987 176.300 0.079 0.000 1.050 467 D CA 0.835 54.868 54.000 0.055 0.000 0.856 467 D CB -0.344 40.496 40.800 0.066 0.000 0.922 467 D HN 0.985 nan 8.370 nan 0.000 0.518 468 G N 0.840 109.696 108.800 0.092 0.000 2.195 468 G HA2 -0.325 3.638 3.960 0.004 0.000 0.246 468 G HA3 -0.325 3.638 3.960 0.004 0.000 0.246 468 G C 0.995 175.940 174.900 0.076 0.000 0.984 468 G CA 0.357 45.498 45.100 0.068 0.000 0.633 468 G HN 0.457 nan 8.290 nan 0.000 0.525 469 K N -0.536 119.946 120.400 0.136 0.000 2.358 469 K HA 0.309 4.631 4.320 0.004 0.000 0.200 469 K C 0.660 177.174 176.600 -0.142 0.000 1.030 469 K CA 0.190 56.491 56.287 0.023 0.000 1.097 469 K CB 0.381 32.894 32.500 0.022 0.000 0.862 469 K HN 0.473 nan 8.250 nan 0.000 0.534 470 H N 0.232 119.321 119.070 0.033 0.000 2.575 470 H HA 0.172 4.731 4.556 0.004 0.000 0.256 470 H C -0.918 174.444 175.328 0.057 0.000 1.162 470 H CA -0.832 55.234 56.048 0.031 0.000 0.969 470 H CB 0.189 29.985 29.762 0.056 0.000 1.796 470 H HN 0.016 nan 8.280 nan 0.000 0.607 471 D N 0.326 120.805 120.400 0.133 0.000 2.423 471 D HA -0.000 4.642 4.640 0.004 0.000 0.238 471 D C 0.020 176.393 176.300 0.122 0.000 1.142 471 D CA 0.504 54.608 54.000 0.173 0.000 0.884 471 D CB 0.624 41.492 40.800 0.113 0.000 1.199 471 D HN 0.073 nan 8.370 nan 0.000 0.438 472 F N 1.444 121.435 119.950 0.068 0.000 2.404 472 F HA 0.438 4.967 4.527 0.004 0.000 0.339 472 F C 0.873 176.708 175.800 0.058 0.000 1.105 472 F CA -0.321 57.703 58.000 0.040 0.000 1.087 472 F CB 0.962 39.990 39.000 0.048 0.000 1.143 472 F HN -0.145 nan 8.300 nan 0.000 0.491 473 R N 1.540 122.146 120.500 0.176 0.000 2.626 473 R HA 0.506 4.849 4.340 0.004 0.000 0.274 473 R C -1.814 174.626 176.300 0.233 0.000 1.031 473 R CA -0.923 55.294 56.100 0.196 0.000 0.898 473 R CB 1.999 32.407 30.300 0.180 0.000 1.222 473 R HN 0.366 nan 8.270 nan 0.000 0.455 474 V N 3.122 123.158 119.914 0.203 0.000 2.328 474 V HA 0.163 4.285 4.120 0.004 0.000 0.278 474 V C 0.326 176.593 176.094 0.287 0.000 1.021 474 V CA -0.448 61.968 62.300 0.194 0.000 0.838 474 V CB 1.137 33.019 31.823 0.097 0.000 0.999 474 V HN 0.724 nan 8.190 nan 0.000 0.447 475 W N 2.413 123.753 121.300 0.065 0.000 2.425 475 W HA -0.009 4.653 4.660 0.004 0.000 0.277 475 W C 1.068 177.579 176.519 -0.012 0.000 1.231 475 W CA -0.222 57.236 57.345 0.189 0.000 1.248 475 W CB -0.705 29.013 29.460 0.430 0.000 1.117 475 W HN 0.517 nan 8.180 nan 0.000 0.568 476 N N -0.037 118.627 118.700 -0.060 0.000 2.453 476 N HA 0.011 4.753 4.740 0.004 0.000 0.253 476 N C 1.328 176.638 175.510 -0.334 0.000 1.252 476 N CA 0.888 53.564 53.050 -0.624 0.000 0.917 476 N CB 0.669 38.923 38.487 -0.388 0.000 1.117 476 N HN -0.097 nan 8.380 nan 0.000 0.442 477 S N 0.278 115.764 115.700 -0.356 0.000 2.470 477 S HA 0.025 4.497 4.470 0.004 0.000 0.225 477 S C 0.298 174.788 174.600 -0.184 0.000 1.006 477 S CA 0.473 58.565 58.200 -0.180 0.000 0.934 477 S CB 0.119 63.262 63.200 -0.095 0.000 0.778 477 S HN 0.638 nan 8.310 nan 0.000 0.517 478 Q N -0.526 119.140 119.800 -0.223 0.000 2.379 478 Q HA 0.499 4.842 4.340 0.004 0.000 0.278 478 Q C 0.128 175.967 176.000 -0.268 0.000 1.068 478 Q CA -0.499 55.164 55.803 -0.232 0.000 0.816 478 Q CB 2.091 30.727 28.738 -0.170 0.000 1.387 478 Q HN 0.131 nan 8.270 nan 0.000 0.413 479 L N 0.926 121.989 121.223 -0.267 0.000 2.079 479 L HA -0.019 4.324 4.340 0.004 0.000 0.210 479 L C 0.573 177.271 176.870 -0.286 0.000 1.081 479 L CA 1.337 56.035 54.840 -0.237 0.000 0.752 479 L CB -0.103 41.813 42.059 -0.238 0.000 0.896 479 L HN 0.478 nan 8.230 nan 0.000 0.433 480 I N -0.242 120.071 120.570 -0.429 0.000 2.418 480 I HA 0.392 4.564 4.170 0.004 0.000 0.287 480 I C -0.276 175.228 176.117 -1.022 0.000 1.008 480 I CA -0.398 60.502 61.300 -0.668 0.000 1.104 480 I CB 1.735 39.289 38.000 -0.743 0.000 1.264 480 I HN 0.085 nan 8.210 nan 0.000 0.438 481 R N 4.169 124.199 120.500 -0.782 0.000 2.692 481 R HA 0.448 4.790 4.340 0.004 0.000 0.269 481 R C -1.759 174.292 176.300 -0.415 0.000 1.030 481 R CA -0.948 54.794 56.100 -0.596 0.000 0.882 481 R CB 2.632 32.792 30.300 -0.233 0.000 1.250 481 R HN 0.410 nan 8.270 nan 0.000 0.465 482 Y N 0.420 120.743 120.300 0.039 0.000 2.310 482 Y HA 0.444 4.997 4.550 0.004 0.000 0.326 482 Y C 0.887 176.845 175.900 0.096 0.000 1.151 482 Y CA -0.625 57.550 58.100 0.124 0.000 1.195 482 Y CB 1.471 40.092 38.460 0.268 0.000 1.210 482 Y HN 0.614 nan 8.280 nan 0.000 0.483 483 A N 1.791 124.760 122.820 0.248 0.000 2.425 483 A HA 0.551 4.874 4.320 0.004 0.000 0.242 483 A C 0.446 177.932 177.584 -0.163 0.000 1.077 483 A CA 0.308 52.340 52.037 -0.008 0.000 0.781 483 A CB -0.203 18.802 19.000 0.007 0.000 1.020 483 A HN 0.885 nan 8.150 nan 0.000 0.494 484 G N -0.311 108.269 108.800 -0.367 0.000 2.566 484 G HA2 0.594 4.556 3.960 0.004 0.000 0.311 484 G HA3 0.594 4.556 3.960 0.004 0.000 0.311 484 G C -1.445 173.191 174.900 -0.440 0.000 1.322 484 G CA -0.319 44.613 45.100 -0.281 0.000 0.969 484 G HN 0.554 nan 8.290 nan 0.000 0.490 485 Y N 0.638 120.952 120.300 0.024 0.000 2.346 485 Y HA 0.446 4.999 4.550 0.004 0.000 0.332 485 Y C 0.315 176.211 175.900 -0.007 0.000 0.985 485 Y CA -1.037 57.072 58.100 0.015 0.000 1.112 485 Y CB 2.502 40.970 38.460 0.013 0.000 1.170 485 Y HN 0.473 nan 8.280 nan 0.000 0.447 486 K N 3.581 124.059 120.400 0.130 0.000 2.258 486 K HA 0.273 4.595 4.320 0.004 0.000 0.284 486 K C -0.473 176.164 176.600 0.061 0.000 1.051 486 K CA -0.550 55.779 56.287 0.069 0.000 0.923 486 K CB 0.682 33.206 32.500 0.039 0.000 1.046 486 K HN 0.633 nan 8.250 nan 0.000 0.474 487 Q N 3.949 123.772 119.800 0.038 0.000 2.260 487 Q HA 0.155 4.497 4.340 0.004 0.000 0.238 487 Q C -1.664 174.341 176.000 0.008 0.000 0.948 487 Q CA -1.936 53.877 55.803 0.017 0.000 0.895 487 Q CB 0.941 29.682 28.738 0.006 0.000 1.218 487 Q HN 0.544 nan 8.270 nan 0.000 0.470 488 P HA -0.158 nan 4.420 nan 0.000 0.222 488 P C 0.420 177.718 177.300 -0.002 0.000 1.147 488 P CA 1.226 64.324 63.100 -0.003 0.000 0.790 488 P CB 0.211 31.905 31.700 -0.009 0.000 0.780 489 D N -1.157 119.242 120.400 -0.003 0.000 2.363 489 D HA 0.055 4.697 4.640 0.004 0.000 0.226 489 D C 1.503 177.803 176.300 0.001 0.000 1.020 489 D CA 0.732 54.730 54.000 -0.003 0.000 0.892 489 D CB -0.765 40.032 40.800 -0.006 0.000 0.900 489 D HN 0.273 nan 8.370 nan 0.000 0.531 490 G N -0.100 108.702 108.800 0.004 0.000 2.234 490 G HA2 -0.284 3.678 3.960 0.004 0.000 0.235 490 G HA3 -0.284 3.678 3.960 0.004 0.000 0.235 490 G C 0.490 175.395 174.900 0.008 0.000 0.997 490 G CA 0.377 45.481 45.100 0.007 0.000 0.623 490 G HN 0.836 nan 8.290 nan 0.000 0.514 491 S N -0.192 115.512 115.700 0.007 0.000 2.645 491 S HA 0.715 5.188 4.470 0.004 0.000 0.266 491 S C -0.003 174.603 174.600 0.010 0.000 1.258 491 S CA 0.672 58.875 58.200 0.006 0.000 0.990 491 S CB 1.913 65.114 63.200 0.003 0.000 0.967 491 S HN 0.671 nan 8.310 nan 0.000 0.556 492 T N 1.648 116.205 114.554 0.003 0.000 2.841 492 T HA 0.525 4.878 4.350 0.004 0.000 0.283 492 T C -1.056 173.648 174.700 0.006 0.000 1.000 492 T CA -0.546 61.559 62.100 0.008 0.000 0.977 492 T CB 1.212 70.069 68.868 -0.018 0.000 0.979 492 T HN 0.585 nan 8.240 nan 0.000 0.446 493 L N 3.422 124.684 121.223 0.065 0.000 2.282 493 L HA 0.746 5.089 4.340 0.004 0.000 0.288 493 L C 0.631 177.573 176.870 0.119 0.000 1.033 493 L CA 1.067 55.959 54.840 0.087 0.000 0.807 493 L CB -0.111 42.017 42.059 0.115 0.000 1.209 493 L HN 1.007 nan 8.230 nan 0.000 0.423 494 G N 4.114 112.901 108.800 -0.022 0.000 2.484 494 G HA2 -0.210 3.752 3.960 0.004 0.000 0.225 494 G HA3 -0.210 3.752 3.960 0.004 0.000 0.225 494 G C -0.795 173.855 174.900 -0.417 0.000 1.250 494 G CA -0.054 44.990 45.100 -0.093 0.000 0.926 494 G HN 0.819 nan 8.290 nan 0.000 0.581 495 D N 1.491 121.744 120.400 -0.245 0.000 2.339 495 D HA 0.515 5.157 4.640 0.004 0.000 0.241 495 D C -0.909 175.317 176.300 -0.123 0.000 1.183 495 D CA -1.846 51.982 54.000 -0.286 0.000 0.859 495 D CB 1.364 42.309 40.800 0.241 0.000 1.067 495 D HN -0.016 nan 8.370 nan 0.000 0.484 496 P HA -0.125 nan 4.420 nan 0.000 0.218 496 P C 0.962 178.268 177.300 0.011 0.000 1.148 496 P CA 1.197 64.264 63.100 -0.054 0.000 0.822 496 P CB 0.256 31.925 31.700 -0.050 0.000 0.784 497 A N -0.386 122.466 122.820 0.054 0.000 2.019 497 A HA -0.160 4.162 4.320 0.004 0.000 0.219 497 A C 1.708 179.352 177.584 0.100 0.000 1.164 497 A CA 1.536 53.631 52.037 0.095 0.000 0.644 497 A CB -0.976 18.112 19.000 0.147 0.000 0.805 497 A HN 0.176 nan 8.150 nan 0.000 0.449 498 N N -0.277 118.478 118.700 0.090 0.000 2.251 498 N HA 0.130 4.873 4.740 0.004 0.000 0.217 498 N C 1.160 176.698 175.510 0.046 0.000 1.124 498 N CA 0.270 53.380 53.050 0.099 0.000 0.843 498 N CB 0.559 39.119 38.487 0.121 0.000 1.024 498 N HN 0.226 nan 8.380 nan 0.000 0.501 499 V N 1.186 121.103 119.914 0.005 0.000 2.255 499 V HA -0.283 3.839 4.120 0.004 0.000 0.247 499 V C 2.641 178.705 176.094 -0.051 0.000 1.051 499 V CA 1.872 64.149 62.300 -0.038 0.000 1.018 499 V CB -0.431 31.382 31.823 -0.017 0.000 0.641 499 V HN 0.376 nan 8.190 nan 0.000 0.445 500 Q N -0.936 118.842 119.800 -0.038 0.000 2.084 500 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 500 Q C 2.152 178.004 176.000 -0.246 0.000 0.978 500 Q CA 2.129 57.857 55.803 -0.125 0.000 0.844 500 Q CB -0.229 28.447 28.738 -0.103 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.426 501 F N 0.884 120.641 119.950 -0.322 0.000 2.146 501 F HA -0.135 4.394 4.527 0.004 0.000 0.298 501 F C 2.059 177.732 175.800 -0.212 0.000 1.096 501 F CA 1.871 59.656 58.000 -0.359 0.000 1.275 501 F CB -0.537 38.347 39.000 -0.192 0.000 1.008 501 F HN 0.003 nan 8.300 nan 0.000 0.480 502 T N 0.303 114.731 114.554 -0.210 0.000 2.759 502 T HA -0.213 4.140 4.350 0.004 0.000 0.269 502 T C 1.707 176.304 174.700 -0.172 0.000 1.042 502 T CA 1.875 63.837 62.100 -0.229 0.000 1.140 502 T CB -0.344 68.405 68.868 -0.198 0.000 0.864 502 T HN 0.422 nan 8.240 nan 0.000 0.455 503 E N 0.490 120.592 120.200 -0.163 0.000 2.110 503 E HA -0.038 4.314 4.350 0.004 0.000 0.193 503 E C 2.169 178.675 176.600 -0.157 0.000 0.988 503 E CA 0.837 57.172 56.400 -0.109 0.000 0.804 503 E CB -0.246 29.394 29.700 -0.101 0.000 0.745 503 E HN 0.480 nan 8.360 nan 0.000 0.458 504 I N 0.716 121.120 120.570 -0.278 0.000 2.226 504 I HA -0.302 3.870 4.170 0.004 0.000 0.245 504 I C 2.392 178.359 176.117 -0.250 0.000 1.100 504 I CA 0.628 61.779 61.300 -0.249 0.000 1.374 504 I CB -0.256 37.575 38.000 -0.281 0.000 1.057 504 I HN 0.251 nan 8.210 nan 0.000 0.413 505 C N 0.756 119.813 119.300 -0.404 0.000 2.413 505 C HA -0.156 4.306 4.460 0.004 0.000 0.276 505 C C 2.726 177.728 174.990 0.020 0.000 1.248 505 C CA 0.697 59.540 59.018 -0.293 0.000 1.742 505 C CB -0.825 26.623 27.740 -0.487 0.000 2.017 505 C HN 0.427 nan 8.230 nan 0.000 0.481 506 I N 0.370 120.992 120.570 0.087 0.000 2.202 506 I HA -0.264 3.908 4.170 0.004 0.000 0.242 506 I C 2.770 178.891 176.117 0.007 0.000 1.091 506 I CA 1.732 63.098 61.300 0.109 0.000 1.368 506 I CB -0.691 37.364 38.000 0.091 0.000 1.058 506 I HN 0.436 nan 8.210 nan 0.000 0.410 507 Q N 0.583 120.357 119.800 -0.044 0.000 2.181 507 Q HA -0.255 4.088 4.340 0.004 0.000 0.205 507 Q C 1.910 177.860 176.000 -0.083 0.000 0.980 507 Q CA 1.369 57.126 55.803 -0.076 0.000 0.862 507 Q CB 0.081 28.755 28.738 -0.106 0.000 0.905 507 Q HN 0.453 nan 8.270 nan 0.000 0.429 508 Q N -1.210 118.544 119.800 -0.077 0.000 2.444 508 Q HA 0.075 4.417 4.340 0.004 0.000 0.206 508 Q C 0.966 176.933 176.000 -0.056 0.000 0.948 508 Q CA 0.993 56.749 55.803 -0.078 0.000 0.946 508 Q CB 1.025 29.704 28.738 -0.098 0.000 1.027 508 Q HN 0.629 nan 8.270 nan 0.000 0.513 509 G N -0.219 108.569 108.800 -0.020 0.000 2.192 509 G HA2 -0.202 3.761 3.960 0.004 0.000 0.193 509 G HA3 -0.202 3.761 3.960 0.004 0.000 0.193 509 G C -0.486 174.447 174.900 0.055 0.000 0.999 509 G CA -0.274 44.820 45.100 -0.009 0.000 0.659 509 G HN 0.288 nan 8.290 nan 0.000 0.503 510 W N 3.141 124.375 121.300 -0.109 0.000 2.210 510 W HA 0.613 5.276 4.660 0.004 0.000 0.330 510 W C 0.351 176.841 176.519 -0.048 0.000 1.334 510 W CA -0.454 56.840 57.345 -0.085 0.000 1.227 510 W CB 0.541 29.947 29.460 -0.090 0.000 1.178 510 W HN 0.071 nan 8.180 nan 0.000 0.560 511 K N 6.217 126.288 120.400 -0.547 0.000 2.231 511 K HA 0.489 4.812 4.320 0.004 0.000 0.275 511 K C 0.065 176.003 176.600 -1.103 0.000 1.105 511 K CA -0.455 55.481 56.287 -0.585 0.000 0.931 511 K CB 0.362 32.669 32.500 -0.321 0.000 1.296 511 K HN 0.460 nan 8.250 nan 0.000 0.446 512 A N 4.363 126.511 122.820 -1.120 0.000 2.451 512 A HA 0.165 4.487 4.320 0.004 0.000 0.266 512 A C -1.220 176.020 177.584 -0.572 0.000 1.119 512 A CA -1.079 50.234 52.037 -1.206 0.000 0.786 512 A CB -0.022 18.662 19.000 -0.526 0.000 1.061 512 A HN 0.540 nan 8.150 nan 0.000 0.503 513 P HA -0.048 nan 4.420 nan 0.000 0.242 513 P C -0.123 177.063 177.300 -0.189 0.000 1.197 513 P CA -0.062 62.931 63.100 -0.179 0.000 0.765 513 P CB -0.036 31.651 31.700 -0.022 0.000 0.936 514 R N -0.358 119.940 120.500 -0.337 0.000 3.225 514 R HA -0.128 4.214 4.340 0.004 0.000 0.245 514 R C 0.818 176.928 176.300 -0.317 0.000 0.928 514 R CA 0.356 56.005 56.100 -0.751 0.000 0.632 514 R CB -2.294 27.576 30.300 -0.717 0.000 1.038 514 R HN 0.366 nan 8.270 nan 0.000 0.461 515 G N -0.612 108.186 108.800 -0.004 0.000 2.887 515 G HA2 0.382 4.344 3.960 0.004 0.000 0.277 515 G HA3 0.382 4.344 3.960 0.004 0.000 0.277 515 G C 0.207 175.184 174.900 0.128 0.000 1.346 515 G CA -0.629 44.508 45.100 0.062 0.000 1.058 515 G HN 0.230 nan 8.290 nan 0.000 0.535 516 R N -1.593 118.928 120.500 0.036 0.000 2.210 516 R HA 0.200 4.543 4.340 0.004 0.000 0.203 516 R C -0.148 175.827 176.300 -0.542 0.000 1.010 516 R CA 0.557 56.545 56.100 -0.186 0.000 1.008 516 R CB -0.033 30.120 30.300 -0.246 0.000 0.923 516 R HN 0.349 nan 8.270 nan 0.000 0.469 517 F N 1.126 121.094 119.950 0.030 0.000 2.566 517 F HA 0.271 4.800 4.527 0.004 0.000 0.347 517 F C -1.124 174.726 175.800 0.083 0.000 1.515 517 F CA -1.117 56.693 58.000 -0.318 0.000 1.103 517 F CB 0.933 39.534 39.000 -0.666 0.000 1.385 517 F HN -0.223 nan 8.300 nan 0.000 0.560 518 D N 1.702 122.368 120.400 0.442 0.000 2.295 518 D HA 0.205 4.847 4.640 0.004 0.000 0.248 518 D C 0.202 176.833 176.300 0.551 0.000 1.154 518 D CA 0.002 54.305 54.000 0.506 0.000 0.857 518 D CB 2.323 43.462 40.800 0.565 0.000 1.117 518 D HN -0.037 nan 8.370 nan 0.000 0.468 519 V N 3.595 123.768 119.914 0.432 0.000 2.529 519 V HA -0.007 4.115 4.120 0.004 0.000 0.292 519 V C 1.037 177.174 176.094 0.073 0.000 1.028 519 V CA -0.278 62.130 62.300 0.180 0.000 1.074 519 V CB 0.205 32.084 31.823 0.094 0.000 0.958 519 V HN 0.353 nan 8.190 nan 0.000 0.481 520 L N 8.236 129.404 121.223 -0.091 0.000 2.452 520 L HA 0.303 4.646 4.340 0.004 0.000 0.267 520 L C -1.695 174.984 176.870 -0.319 0.000 1.188 520 L CA -1.255 53.398 54.840 -0.311 0.000 0.821 520 L CB 0.670 42.641 42.059 -0.146 0.000 1.102 520 L HN 0.492 nan 8.230 nan 0.000 0.470 521 P HA 0.209 nan 4.420 nan 0.000 0.279 521 P C -1.016 176.211 177.300 -0.122 0.000 1.252 521 P CA -0.520 62.366 63.100 -0.357 0.000 0.811 521 P CB 0.955 32.275 31.700 -0.634 0.000 1.035 522 L N 1.623 122.856 121.223 0.017 0.000 2.349 522 L HA 0.337 4.679 4.340 0.004 0.000 0.275 522 L C 0.645 177.596 176.870 0.134 0.000 1.115 522 L CA -0.517 54.396 54.840 0.121 0.000 0.820 522 L CB 0.399 42.574 42.059 0.194 0.000 1.135 522 L HN 0.251 nan 8.230 nan 0.000 0.445 523 L N 5.430 126.764 121.223 0.184 0.000 2.316 523 L HA 0.509 4.851 4.340 0.004 0.000 0.280 523 L C -1.012 175.867 176.870 0.016 0.000 1.006 523 L CA -0.456 54.415 54.840 0.052 0.000 0.836 523 L CB 1.060 43.201 42.059 0.138 0.000 1.221 523 L HN 0.534 nan 8.230 nan 0.000 0.418 524 L N 4.634 125.849 121.223 -0.013 0.000 2.341 524 L HA 0.496 4.838 4.340 0.004 0.000 0.278 524 L C -0.392 176.379 176.870 -0.166 0.000 1.005 524 L CA -0.452 54.370 54.840 -0.030 0.000 0.818 524 L CB 1.989 44.073 42.059 0.042 0.000 1.259 524 L HN 0.556 nan 8.230 nan 0.000 0.418 525 Q N 2.826 122.523 119.800 -0.172 0.000 2.333 525 Q HA 0.732 5.075 4.340 0.004 0.000 0.265 525 Q C -1.292 174.544 176.000 -0.273 0.000 0.989 525 Q CA -0.561 55.107 55.803 -0.225 0.000 0.842 525 Q CB 2.017 30.711 28.738 -0.074 0.000 1.262 525 Q HN 0.784 nan 8.270 nan 0.000 0.451 526 A N 4.161 126.743 122.820 -0.396 0.000 2.342 526 A HA 0.371 4.693 4.320 0.004 0.000 0.323 526 A C 0.037 177.108 177.584 -0.856 0.000 1.125 526 A CA -0.449 51.092 52.037 -0.827 0.000 0.785 526 A CB 0.760 19.485 19.000 -0.458 0.000 1.221 526 A HN 1.138 nan 8.150 nan 0.000 0.463 527 N N 0.928 118.749 118.700 -1.465 0.000 2.710 527 N HA -0.260 4.483 4.740 0.004 0.000 0.249 527 N C 1.041 176.411 175.510 -0.234 0.000 1.059 527 N CA 1.230 53.967 53.050 -0.523 0.000 0.720 527 N CB -0.620 37.750 38.487 -0.195 0.000 0.983 527 N HN 2.207 nan 8.380 nan 0.000 0.544 528 G N -1.360 107.298 108.800 -0.237 0.000 2.184 528 G HA2 -0.335 3.627 3.960 0.004 0.000 0.264 528 G HA3 -0.335 3.627 3.960 0.004 0.000 0.264 528 G C 0.197 175.049 174.900 -0.080 0.000 0.975 528 G CA 0.559 45.574 45.100 -0.142 0.000 0.642 528 G HN 0.588 nan 8.290 nan 0.000 0.536 529 N N 1.304 119.920 118.700 -0.140 0.000 2.381 529 N HA 0.297 5.040 4.740 0.004 0.000 0.254 529 N C -0.058 175.368 175.510 -0.140 0.000 1.264 529 N CA -0.262 52.735 53.050 -0.090 0.000 0.942 529 N CB 0.302 38.728 38.487 -0.101 0.000 1.190 529 N HN 0.185 nan 8.380 nan 0.000 0.495 530 D N 1.396 121.736 120.400 -0.100 0.000 2.443 530 D HA 0.090 4.732 4.640 0.004 0.000 0.239 530 D C -1.790 174.269 176.300 -0.402 0.000 1.136 530 D CA -0.447 53.388 54.000 -0.274 0.000 0.879 530 D CB 0.124 40.923 40.800 -0.001 0.000 1.195 530 D HN 0.292 nan 8.370 nan 0.000 0.443 531 P HA 0.085 nan 4.420 nan 0.000 0.272 531 P C -0.637 176.421 177.300 -0.404 0.000 1.230 531 P CA -0.122 62.569 63.100 -0.681 0.000 0.788 531 P CB 1.123 31.980 31.700 -1.404 0.000 0.949 532 E N 0.706 120.723 120.200 -0.305 0.000 2.288 532 E HA 0.459 4.811 4.350 0.004 0.000 0.268 532 E C -0.583 175.739 176.600 -0.463 0.000 0.885 532 E CA -1.000 55.190 56.400 -0.350 0.000 0.767 532 E CB 1.740 31.244 29.700 -0.327 0.000 1.220 532 E HN 0.350 nan 8.360 nan 0.000 0.427 533 L N 2.286 123.135 121.223 -0.623 0.000 2.350 533 L HA 0.494 4.836 4.340 0.004 0.000 0.275 533 L C -0.864 175.408 176.870 -0.996 0.000 1.099 533 L CA -0.217 54.291 54.840 -0.553 0.000 0.808 533 L CB 0.258 42.117 42.059 -0.335 0.000 1.149 533 L HN 0.460 nan 8.230 nan 0.000 0.442 534 F N 0.615 120.391 119.950 -0.289 0.000 2.608 534 F HA 0.317 4.846 4.527 0.004 0.000 0.309 534 F C -0.232 175.411 175.800 -0.261 0.000 1.103 534 F CA -0.667 57.058 58.000 -0.458 0.000 0.954 534 F CB 1.732 40.235 39.000 -0.828 0.000 1.267 534 F HN 0.342 nan 8.300 nan 0.000 0.444 535 Q N 3.685 123.461 119.800 -0.040 0.000 2.290 535 Q HA 0.547 4.890 4.340 0.004 0.000 0.259 535 Q C -0.828 175.306 176.000 0.224 0.000 0.941 535 Q CA -0.587 55.267 55.803 0.084 0.000 0.912 535 Q CB 1.316 30.119 28.738 0.107 0.000 1.244 535 Q HN 0.733 nan 8.270 nan 0.000 0.441 536 I N 6.254 126.969 120.570 0.242 0.000 2.533 536 I HA 0.115 4.287 4.170 0.004 0.000 0.284 536 I C -1.954 174.281 176.117 0.196 0.000 1.109 536 I CA -1.930 59.534 61.300 0.273 0.000 1.412 536 I CB 0.617 38.692 38.000 0.127 0.000 1.396 536 I HN 0.452 nan 8.210 nan 0.000 0.543 537 P HA -0.003 nan 4.420 nan 0.000 0.258 537 P C -1.988 175.370 177.300 0.096 0.000 1.187 537 P CA -0.661 62.523 63.100 0.139 0.000 0.767 537 P CB 0.112 31.879 31.700 0.111 0.000 0.770 538 P HA -0.258 nan 4.420 nan 0.000 0.216 538 P C 1.428 178.766 177.300 0.063 0.000 1.154 538 P CA 1.471 64.621 63.100 0.084 0.000 0.865 538 P CB -0.223 31.530 31.700 0.088 0.000 0.789 539 E N -0.614 119.619 120.200 0.056 0.000 2.333 539 E HA -0.152 4.201 4.350 0.004 0.000 0.198 539 E C 1.425 178.044 176.600 0.032 0.000 1.007 539 E CA 1.119 57.544 56.400 0.041 0.000 0.845 539 E CB -0.913 28.809 29.700 0.036 0.000 0.766 539 E HN 0.237 nan 8.360 nan 0.000 0.507 540 L N 0.820 122.064 121.223 0.034 0.000 2.477 540 L HA 0.087 4.429 4.340 0.004 0.000 0.220 540 L C 0.680 177.564 176.870 0.023 0.000 1.106 540 L CA 0.401 55.254 54.840 0.022 0.000 0.851 540 L CB 0.511 42.576 42.059 0.010 0.000 0.994 540 L HN -0.114 nan 8.230 nan 0.000 0.462 541 V N 1.679 121.612 119.914 0.032 0.000 2.322 541 V HA 0.169 4.291 4.120 0.004 0.000 0.258 541 V C -0.017 176.105 176.094 0.046 0.000 1.074 541 V CA -0.677 61.642 62.300 0.031 0.000 0.909 541 V CB 0.927 32.768 31.823 0.030 0.000 1.090 541 V HN -0.014 nan 8.190 nan 0.000 0.486 542 L N 5.969 127.221 121.223 0.047 0.000 2.319 542 L HA 0.455 4.797 4.340 0.004 0.000 0.280 542 L C 0.175 177.076 176.870 0.053 0.000 1.099 542 L CA 0.771 55.632 54.840 0.034 0.000 0.828 542 L CB 0.521 42.592 42.059 0.019 0.000 1.150 542 L HN 0.660 nan 8.230 nan 0.000 0.442 543 E N 3.113 123.326 120.200 0.022 0.000 2.336 543 E HA 0.642 4.994 4.350 0.004 0.000 0.267 543 E C -1.533 175.021 176.600 -0.077 0.000 0.906 543 E CA -0.998 55.420 56.400 0.031 0.000 0.781 543 E CB 2.531 32.289 29.700 0.097 0.000 1.261 543 E HN 0.338 nan 8.360 nan 0.000 0.436 544 V N 2.543 122.395 119.914 -0.103 0.000 2.443 544 V HA 0.315 4.438 4.120 0.004 0.000 0.293 544 V C -2.498 173.572 176.094 -0.040 0.000 1.021 544 V CA -2.049 60.144 62.300 -0.178 0.000 0.848 544 V CB 1.480 32.990 31.823 -0.520 0.000 0.998 544 V HN 0.529 nan 8.190 nan 0.000 0.424 545 P HA 0.269 nan 4.420 nan 0.000 0.271 545 P C -0.693 176.646 177.300 0.065 0.000 1.216 545 P CA -0.179 62.925 63.100 0.006 0.000 0.771 545 P CB 0.474 32.176 31.700 0.004 0.000 0.864 546 I N 4.546 125.194 120.570 0.130 0.000 2.304 546 I HA 0.325 4.497 4.170 0.004 0.000 0.291 546 I C 0.979 177.266 176.117 0.283 0.000 1.018 546 I CA -0.315 61.118 61.300 0.222 0.000 1.260 546 I CB 0.150 38.360 38.000 0.349 0.000 1.390 546 I HN 0.438 nan 8.210 nan 0.000 0.475 547 R N 5.285 125.902 120.500 0.194 0.000 2.888 547 R HA 0.531 4.873 4.340 0.004 0.000 0.264 547 R C -1.150 175.172 176.300 0.037 0.000 1.045 547 R CA -0.695 55.534 56.100 0.214 0.000 0.962 547 R CB 2.117 32.536 30.300 0.198 0.000 1.210 547 R HN 0.559 nan 8.270 nan 0.000 0.479 548 H N 0.757 119.732 119.070 -0.160 0.000 2.492 548 H HA 0.320 4.878 4.556 0.004 0.000 0.345 548 H C -1.882 173.176 175.328 -0.450 0.000 1.136 548 H CA -1.938 53.854 56.048 -0.426 0.000 1.202 548 H CB 2.418 31.852 29.762 -0.547 0.000 1.524 548 H HN 0.255 nan 8.280 nan 0.000 0.506 549 P HA -0.070 nan 4.420 nan 0.000 0.218 549 P C 0.391 177.458 177.300 -0.388 0.000 1.148 549 P CA 1.631 64.118 63.100 -1.022 0.000 0.822 549 P CB 0.503 31.492 31.700 -1.185 0.000 0.784 550 K N -2.902 117.421 120.400 -0.128 0.000 2.474 550 K HA 0.188 4.511 4.320 0.004 0.000 0.202 550 K C 0.312 176.901 176.600 -0.018 0.000 1.248 550 K CA -0.100 56.118 56.287 -0.115 0.000 0.946 550 K CB 0.417 32.782 32.500 -0.225 0.000 1.102 550 K HN 0.092 nan 8.250 nan 0.000 0.541 551 F N 2.956 122.772 119.950 -0.222 0.000 2.377 551 F HA 0.064 4.593 4.527 0.004 0.000 0.360 551 F C 1.301 176.808 175.800 -0.487 0.000 1.147 551 F CA -0.678 56.934 58.000 -0.647 0.000 1.170 551 F CB 0.592 38.760 39.000 -1.386 0.000 1.339 551 F HN 0.091 nan 8.300 nan 0.000 0.552 552 D N 4.736 125.114 120.400 -0.037 0.000 2.309 552 D HA -0.172 4.470 4.640 0.004 0.000 0.212 552 D C 1.647 178.015 176.300 0.113 0.000 0.968 552 D CA 1.081 55.116 54.000 0.058 0.000 0.882 552 D CB 0.149 41.017 40.800 0.114 0.000 0.918 552 D HN 0.737 nan 8.370 nan 0.000 0.503 553 W N -0.704 120.690 121.300 0.156 0.000 2.905 553 W HA 0.034 4.696 4.660 0.004 0.000 0.251 553 W C 1.529 178.108 176.519 0.101 0.000 1.305 553 W CA -0.594 56.800 57.345 0.081 0.000 1.465 553 W CB -1.353 28.102 29.460 -0.009 0.000 1.122 553 W HN -0.173 nan 8.180 nan 0.000 0.659 554 F N 3.873 123.683 119.950 -0.234 0.000 2.095 554 F HA -0.263 4.267 4.527 0.004 0.000 0.298 554 F C 2.800 178.651 175.800 0.086 0.000 1.104 554 F CA 3.318 61.243 58.000 -0.125 0.000 1.232 554 F CB -0.200 38.657 39.000 -0.239 0.000 0.987 554 F HN -0.166 nan 8.300 nan 0.000 0.475 555 K N -0.366 120.212 120.400 0.297 0.000 2.160 555 K HA -0.217 4.105 4.320 0.004 0.000 0.206 555 K C 1.116 177.802 176.600 0.143 0.000 1.047 555 K CA 2.009 58.427 56.287 0.219 0.000 0.930 555 K CB -0.685 31.916 32.500 0.168 0.000 0.720 555 K HN 0.233 nan 8.250 nan 0.000 0.450 556 D N 1.071 121.561 120.400 0.149 0.000 2.378 556 D HA -0.015 4.628 4.640 0.004 0.000 0.227 556 D C 1.600 177.943 176.300 0.072 0.000 1.012 556 D CA 0.479 54.547 54.000 0.113 0.000 0.905 556 D CB 0.121 41.001 40.800 0.134 0.000 0.895 556 D HN 0.314 nan 8.370 nan 0.000 0.532 557 L N -0.181 121.057 121.223 0.026 0.000 2.395 557 L HA 0.046 4.389 4.340 0.004 0.000 0.218 557 L C 1.505 178.382 176.870 0.012 0.000 1.130 557 L CA 0.457 55.271 54.840 -0.043 0.000 0.826 557 L CB -0.217 41.696 42.059 -0.243 0.000 0.941 557 L HN 0.098 nan 8.230 nan 0.000 0.451 558 G N 0.786 109.611 108.800 0.043 0.000 2.176 558 G HA2 -0.270 3.693 3.960 0.004 0.000 0.252 558 G HA3 -0.270 3.693 3.960 0.004 0.000 0.252 558 G C 0.050 174.980 174.900 0.051 0.000 1.024 558 G CA -0.068 45.076 45.100 0.073 0.000 0.755 558 G HN 0.234 nan 8.290 nan 0.000 0.507 559 L N -0.491 120.715 121.223 -0.028 0.000 2.360 559 L HA 0.817 5.159 4.340 0.004 0.000 0.271 559 L C 0.589 177.334 176.870 -0.209 0.000 1.057 559 L CA -0.558 54.177 54.840 -0.174 0.000 0.803 559 L CB 1.715 43.688 42.059 -0.143 0.000 1.207 559 L HN 0.492 nan 8.230 nan 0.000 0.445 560 K N 1.112 121.256 120.400 -0.428 0.000 2.597 560 K HA 0.434 4.757 4.320 0.004 0.000 0.282 560 K C -2.145 174.477 176.600 0.037 0.000 0.975 560 K CA -1.037 55.144 56.287 -0.177 0.000 0.867 560 K CB 2.085 34.420 32.500 -0.274 0.000 1.465 560 K HN 0.609 nan 8.250 nan 0.000 0.417 561 W N 2.665 123.979 121.300 0.023 0.000 3.062 561 W HA 0.399 5.062 4.660 0.004 0.000 0.336 561 W C -1.158 175.463 176.519 0.170 0.000 1.224 561 W CA -0.897 56.532 57.345 0.141 0.000 1.159 561 W CB 1.705 31.126 29.460 -0.064 0.000 1.454 561 W HN 0.710 nan 8.180 nan 0.000 0.569 562 Y N 0.178 120.426 120.300 -0.087 0.000 2.300 562 Y HA 0.564 5.117 4.550 0.004 0.000 0.328 562 Y C 0.960 177.052 175.900 0.321 0.000 1.270 562 Y CA -0.031 58.070 58.100 0.002 0.000 1.352 562 Y CB 0.280 38.604 38.460 -0.227 0.000 1.286 562 Y HN 0.425 nan 8.280 nan 0.000 0.536 563 G N 1.057 110.089 108.800 0.387 0.000 2.744 563 G HA2 0.068 4.030 3.960 0.004 0.000 0.211 563 G HA3 0.068 4.030 3.960 0.004 0.000 0.211 563 G C -0.416 174.837 174.900 0.588 0.000 1.146 563 G CA -0.065 45.326 45.100 0.485 0.000 0.787 563 G HN 0.527 nan 8.290 nan 0.000 0.534 564 L N 2.847 124.367 121.223 0.495 0.000 2.272 564 L HA 0.485 4.828 4.340 0.004 0.000 0.284 564 L C -2.326 174.698 176.870 0.256 0.000 1.045 564 L CA -2.696 52.335 54.840 0.319 0.000 0.842 564 L CB 1.420 43.589 42.059 0.183 0.000 1.224 564 L HN -0.181 nan 8.230 nan 0.000 0.430 565 P HA 0.343 nan 4.420 nan 0.000 0.287 565 P C -1.291 175.906 177.300 -0.172 0.000 1.281 565 P CA -0.400 62.573 63.100 -0.212 0.000 0.781 565 P CB 1.599 32.745 31.700 -0.924 0.000 0.903 566 A N 4.185 126.891 122.820 -0.191 0.000 2.984 566 A HA 0.330 4.652 4.320 0.004 0.000 0.320 566 A C -0.229 177.083 177.584 -0.453 0.000 1.142 566 A CA -0.605 51.245 52.037 -0.313 0.000 0.772 566 A CB 0.335 19.174 19.000 -0.268 0.000 1.195 566 A HN 0.302 nan 8.150 nan 0.000 0.459 567 V N 2.321 121.816 119.914 -0.698 0.000 2.644 567 V HA 0.100 4.222 4.120 0.004 0.000 0.305 567 V C 1.328 177.001 176.094 -0.702 0.000 1.053 567 V CA 1.746 63.607 62.300 -0.732 0.000 1.186 567 V CB 1.038 32.266 31.823 -0.991 0.000 0.895 567 V HN 1.110 nan 8.190 nan 0.000 0.490 568 S N 1.476 116.955 115.700 -0.368 0.000 2.900 568 S HA 0.101 4.573 4.470 0.004 0.000 0.253 568 S C 0.605 175.150 174.600 -0.092 0.000 1.029 568 S CA -0.075 57.998 58.200 -0.212 0.000 1.096 568 S CB -0.072 63.032 63.200 -0.160 0.000 1.067 568 S HN 0.843 nan 8.310 nan 0.000 0.610 569 N N 0.949 119.595 118.700 -0.091 0.000 2.235 569 N HA 0.336 5.078 4.740 0.004 0.000 0.231 569 N C -0.141 175.393 175.510 0.040 0.000 1.177 569 N CA -0.373 52.659 53.050 -0.030 0.000 0.874 569 N CB -0.187 38.263 38.487 -0.061 0.000 1.097 569 N HN 0.366 nan 8.380 nan 0.000 0.518 570 M N 0.286 119.936 119.600 0.084 0.000 2.444 570 M HA 0.354 4.837 4.480 0.004 0.000 0.319 570 M C -0.814 175.618 176.300 0.220 0.000 1.183 570 M CA -1.081 54.326 55.300 0.178 0.000 1.032 570 M CB 1.750 34.497 32.600 0.244 0.000 1.569 570 M HN 0.005 nan 8.290 nan 0.000 0.468 571 L N 2.645 123.989 121.223 0.202 0.000 2.296 571 L HA 0.516 4.858 4.340 0.004 0.000 0.286 571 L C -1.311 175.670 176.870 0.186 0.000 1.023 571 L CA -0.602 54.341 54.840 0.172 0.000 0.812 571 L CB 1.280 43.391 42.059 0.087 0.000 1.223 571 L HN 0.572 nan 8.230 nan 0.000 0.421 572 L N 5.019 126.357 121.223 0.192 0.000 2.264 572 L HA 0.481 4.823 4.340 0.004 0.000 0.289 572 L C -0.441 176.446 176.870 0.029 0.000 1.044 572 L CA 0.264 55.112 54.840 0.013 0.000 0.807 572 L CB 0.991 43.077 42.059 0.045 0.000 1.192 572 L HN 0.746 nan 8.230 nan 0.000 0.425 573 E N 6.027 126.159 120.200 -0.114 0.000 2.133 573 E HA 0.443 4.795 4.350 0.004 0.000 0.274 573 E C -1.407 175.102 176.600 -0.152 0.000 0.930 573 E CA -0.471 55.874 56.400 -0.091 0.000 0.770 573 E CB 1.001 30.642 29.700 -0.099 0.000 1.104 573 E HN 0.699 nan 8.360 nan 0.000 0.403 574 I N 3.155 123.639 120.570 -0.144 0.000 2.447 574 I HA 0.280 4.452 4.170 0.004 0.000 0.287 574 I C 0.762 176.598 176.117 -0.469 0.000 1.023 574 I CA -0.670 60.402 61.300 -0.380 0.000 1.083 574 I CB 1.934 39.714 38.000 -0.366 0.000 1.245 574 I HN 0.860 nan 8.210 nan 0.000 0.434 575 G N 4.332 112.799 108.800 -0.555 0.000 2.379 575 G HA2 -0.146 3.817 3.960 0.004 0.000 0.297 575 G HA3 -0.146 3.817 3.960 0.004 0.000 0.297 575 G C 1.042 175.947 174.900 0.008 0.000 1.004 575 G CA 0.845 45.833 45.100 -0.187 0.000 0.921 575 G HN 1.499 nan 8.290 nan 0.000 0.511 576 G N -1.940 106.831 108.800 -0.048 0.000 2.253 576 G HA2 -0.257 3.705 3.960 0.004 0.000 0.251 576 G HA3 -0.257 3.705 3.960 0.004 0.000 0.251 576 G C 0.558 175.407 174.900 -0.084 0.000 0.998 576 G CA 0.502 45.592 45.100 -0.018 0.000 0.621 576 G HN 1.330 nan 8.290 nan 0.000 0.524 577 L N 1.095 122.211 121.223 -0.178 0.000 2.371 577 L HA 0.504 4.846 4.340 0.004 0.000 0.272 577 L C 0.332 176.959 176.870 -0.405 0.000 1.124 577 L CA -0.315 54.309 54.840 -0.361 0.000 0.816 577 L CB 0.898 42.629 42.059 -0.547 0.000 1.129 577 L HN 0.197 nan 8.230 nan 0.000 0.448 578 E N 3.154 123.075 120.200 -0.465 0.000 2.113 578 E HA 0.339 4.692 4.350 0.004 0.000 0.273 578 E C -1.395 174.915 176.600 -0.483 0.000 0.924 578 E CA -0.347 55.851 56.400 -0.337 0.000 0.764 578 E CB 1.334 30.932 29.700 -0.170 0.000 1.104 578 E HN 0.292 nan 8.360 nan 0.000 0.406 579 F N 1.974 121.895 119.950 -0.049 0.000 2.293 579 F HA 0.086 4.615 4.527 0.004 0.000 0.370 579 F C 1.516 177.348 175.800 0.054 0.000 1.090 579 F CA -0.465 57.529 58.000 -0.010 0.000 1.133 579 F CB 1.141 40.117 39.000 -0.039 0.000 1.360 579 F HN 0.429 nan 8.300 nan 0.000 0.489 580 S N 1.369 117.179 115.700 0.183 0.000 2.489 580 S HA 0.229 4.701 4.470 0.004 0.000 0.228 580 S C 0.806 175.534 174.600 0.214 0.000 0.995 580 S CA 0.257 58.558 58.200 0.168 0.000 0.934 580 S CB 0.090 63.363 63.200 0.122 0.000 0.771 580 S HN 0.483 nan 8.310 nan 0.000 0.522 581 A N 1.041 124.041 122.820 0.299 0.000 2.363 581 A HA 0.593 4.915 4.320 0.004 0.000 0.296 581 A C -0.078 177.744 177.584 0.397 0.000 1.237 581 A CA -0.671 51.577 52.037 0.351 0.000 0.773 581 A CB 0.227 19.478 19.000 0.419 0.000 1.153 581 A HN 0.976 nan 8.150 nan 0.000 0.473 582 C N 0.927 120.407 119.300 0.299 0.000 3.327 582 C HA 0.462 4.924 4.460 0.004 0.000 0.192 582 C C -2.655 172.471 174.990 0.226 0.000 1.603 582 C CA -1.888 57.277 59.018 0.244 0.000 1.222 582 C CB -0.292 27.623 27.740 0.292 0.000 1.981 582 C HN 0.586 nan 8.230 nan 0.000 0.563 583 P HA 0.205 nan 4.420 nan 0.000 0.262 583 P C -0.562 176.798 177.300 0.099 0.000 1.182 583 P CA 1.138 64.229 63.100 -0.016 0.000 0.761 583 P CB 0.321 31.989 31.700 -0.053 0.000 0.795 584 F N 0.283 120.188 119.950 -0.076 0.000 2.588 584 F HA 0.783 5.312 4.527 0.004 0.000 0.314 584 F C -0.678 175.053 175.800 -0.115 0.000 1.069 584 F CA -1.272 56.688 58.000 -0.066 0.000 0.931 584 F CB 1.685 40.505 39.000 -0.300 0.000 1.260 584 F HN 0.395 nan 8.300 nan 0.000 0.465 585 S N 0.231 116.059 115.700 0.213 0.000 2.541 585 S HA 0.904 5.376 4.470 0.004 0.000 0.271 585 S C -0.689 173.906 174.600 -0.009 0.000 1.133 585 S CA -0.155 58.089 58.200 0.074 0.000 0.876 585 S CB 1.450 64.743 63.200 0.154 0.000 1.105 585 S HN 1.432 nan 8.310 nan 0.000 0.470 586 G N 0.310 109.050 108.800 -0.099 0.000 2.890 586 G HA2 0.724 4.687 3.960 0.004 0.000 0.199 586 G HA3 0.724 4.687 3.960 0.004 0.000 0.199 586 G C -1.189 173.760 174.900 0.082 0.000 1.729 586 G CA -0.075 44.900 45.100 -0.209 0.000 0.767 586 G HN 1.257 nan 8.290 nan 0.000 0.804 587 W N -1.679 119.630 121.300 0.013 0.000 3.059 587 W HA 0.756 5.419 4.660 0.004 0.000 0.329 587 W C -1.801 174.737 176.519 0.032 0.000 1.246 587 W CA -2.215 55.162 57.345 0.053 0.000 1.190 587 W CB 0.282 29.814 29.460 0.121 0.000 1.423 587 W HN 0.399 nan 8.180 nan 0.000 0.571 588 Y N 2.537 123.050 120.300 0.356 0.000 2.336 588 Y HA 0.378 4.930 4.550 0.004 0.000 0.331 588 Y C 0.899 176.870 175.900 0.120 0.000 1.211 588 Y CA -0.691 57.494 58.100 0.140 0.000 1.346 588 Y CB 1.361 39.812 38.460 -0.015 0.000 1.271 588 Y HN 0.428 nan 8.280 nan 0.000 0.538 589 M N 2.129 121.883 119.600 0.258 0.000 2.238 589 M HA 0.329 4.811 4.480 0.004 0.000 0.350 589 M C 1.096 177.394 176.300 -0.004 0.000 1.138 589 M CA -0.049 55.327 55.300 0.126 0.000 1.040 589 M CB 1.277 33.928 32.600 0.084 0.000 1.639 589 M HN 0.894 nan 8.290 nan 0.000 0.451 590 G N 1.428 110.178 108.800 -0.083 0.000 2.505 590 G HA2 -0.299 3.664 3.960 0.004 0.000 0.220 590 G HA3 -0.299 3.664 3.960 0.004 0.000 0.220 590 G C 1.168 175.907 174.900 -0.268 0.000 1.145 590 G CA 1.751 46.712 45.100 -0.231 0.000 0.761 590 G HN 0.882 nan 8.290 nan 0.000 0.571 591 T N -0.701 113.740 114.554 -0.187 0.000 2.849 591 T HA -0.068 4.284 4.350 0.004 0.000 0.270 591 T C 1.925 176.468 174.700 -0.261 0.000 1.066 591 T CA 1.665 63.617 62.100 -0.247 0.000 1.130 591 T CB -0.317 68.378 68.868 -0.288 0.000 0.864 591 T HN 0.546 nan 8.240 nan 0.000 0.481 592 E N 1.025 121.095 120.200 -0.217 0.000 2.058 592 E HA -0.081 4.271 4.350 0.004 0.000 0.194 592 E C 2.129 178.482 176.600 -0.411 0.000 0.997 592 E CA 1.594 57.882 56.400 -0.187 0.000 0.801 592 E CB -0.348 29.386 29.700 0.057 0.000 0.746 592 E HN 0.614 nan 8.360 nan 0.000 0.450 593 I N 0.291 120.436 120.570 -0.708 0.000 2.296 593 I HA -0.055 4.117 4.170 0.004 0.000 0.242 593 I C 2.639 178.165 176.117 -0.983 0.000 1.087 593 I CA 0.941 61.526 61.300 -1.192 0.000 1.393 593 I CB -0.582 36.499 38.000 -1.532 0.000 1.093 593 I HN 0.100 nan 8.210 nan 0.000 0.421 594 G N 0.679 109.105 108.800 -0.623 0.000 2.422 594 G HA2 -0.126 3.836 3.960 0.004 0.000 0.218 594 G HA3 -0.126 3.836 3.960 0.004 0.000 0.218 594 G C 1.592 176.406 174.900 -0.144 0.000 1.146 594 G CA 1.098 46.029 45.100 -0.283 0.000 0.769 594 G HN 0.236 nan 8.290 nan 0.000 0.547 595 V N 0.111 119.902 119.914 -0.205 0.000 2.490 595 V HA 0.085 4.208 4.120 0.004 0.000 0.238 595 V C 2.767 178.790 176.094 -0.118 0.000 1.056 595 V CA 0.877 63.094 62.300 -0.138 0.000 1.075 595 V CB -0.256 31.460 31.823 -0.179 0.000 0.746 595 V HN 0.113 nan 8.190 nan 0.000 0.479 596 R N 0.753 121.152 120.500 -0.168 0.000 2.051 596 R HA -0.027 4.315 4.340 0.004 0.000 0.225 596 R C 1.957 178.211 176.300 -0.076 0.000 1.155 596 R CA 1.516 57.545 56.100 -0.117 0.000 0.945 596 R CB -1.177 29.046 30.300 -0.128 0.000 0.840 596 R HN 0.475 nan 8.270 nan 0.000 0.432 597 D N 0.265 120.540 120.400 -0.208 0.000 2.123 597 D HA -0.162 4.480 4.640 0.004 0.000 0.196 597 D C 2.073 178.448 176.300 0.126 0.000 0.992 597 D CA 1.320 55.225 54.000 -0.158 0.000 0.833 597 D CB -0.203 40.101 40.800 -0.826 0.000 0.954 597 D HN 0.382 nan 8.370 nan 0.000 0.455 598 Y N -0.253 119.974 120.300 -0.123 0.000 2.301 598 Y HA -0.032 4.520 4.550 0.004 0.000 0.295 598 Y C 2.358 178.310 175.900 0.085 0.000 1.119 598 Y CA 0.229 58.337 58.100 0.013 0.000 1.162 598 Y CB 0.292 38.722 38.460 -0.049 0.000 1.046 598 Y HN 0.003 nan 8.280 nan 0.000 0.538 599 C N -0.445 118.970 119.300 0.191 0.000 2.906 599 C HA 0.169 4.631 4.460 0.004 0.000 0.274 599 C C 0.203 175.238 174.990 0.075 0.000 1.257 599 C CA -0.759 58.333 59.018 0.123 0.000 1.695 599 C CB -1.070 26.716 27.740 0.078 0.000 1.958 599 C HN 0.238 nan 8.230 nan 0.000 0.619 600 D N 1.765 122.207 120.400 0.070 0.000 2.443 600 D HA 0.048 4.691 4.640 0.004 0.000 0.239 600 D C 1.096 177.434 176.300 0.063 0.000 1.136 600 D CA 0.377 54.404 54.000 0.044 0.000 0.879 600 D CB 0.555 41.380 40.800 0.042 0.000 1.195 600 D HN 0.139 nan 8.370 nan 0.000 0.443 601 N N 0.307 119.033 118.700 0.043 0.000 2.223 601 N HA -0.109 4.633 4.740 0.004 0.000 0.185 601 N C 0.762 176.300 175.510 0.047 0.000 1.016 601 N CA 0.702 53.781 53.050 0.048 0.000 0.863 601 N CB 0.075 38.584 38.487 0.035 0.000 0.983 601 N HN 0.168 nan 8.380 nan 0.000 0.429 602 S N 0.259 115.985 115.700 0.043 0.000 2.597 602 S HA 0.231 4.704 4.470 0.004 0.000 0.224 602 S C 0.871 175.495 174.600 0.041 0.000 0.955 602 S CA -0.176 58.047 58.200 0.037 0.000 0.933 602 S CB 0.840 64.061 63.200 0.035 0.000 0.788 602 S HN 0.161 nan 8.310 nan 0.000 0.488 603 R N -0.235 120.305 120.500 0.066 0.000 3.066 603 R HA 0.388 4.730 4.340 0.004 0.000 0.143 603 R C 0.697 177.036 176.300 0.065 0.000 1.187 603 R CA -0.607 55.548 56.100 0.092 0.000 0.722 603 R CB -0.891 29.526 30.300 0.195 0.000 1.366 603 R HN 0.158 nan 8.270 nan 0.000 0.421 604 Y N 1.522 121.934 120.300 0.187 0.000 2.352 604 Y HA -0.134 4.419 4.550 0.004 0.000 0.292 604 Y C 0.683 176.649 175.900 0.110 0.000 1.136 604 Y CA 1.210 59.410 58.100 0.167 0.000 1.227 604 Y CB -0.318 38.295 38.460 0.255 0.000 0.991 604 Y HN 0.516 nan 8.280 nan 0.000 0.545 605 N N 0.648 119.493 118.700 0.241 0.000 2.650 605 N HA -0.226 4.517 4.740 0.004 0.000 0.272 605 N C 0.160 175.759 175.510 0.150 0.000 1.058 605 N CA 0.796 53.942 53.050 0.160 0.000 0.765 605 N CB -1.199 37.353 38.487 0.108 0.000 0.902 605 N HN 0.651 nan 8.380 nan 0.000 0.551 606 I N -2.166 118.496 120.570 0.152 0.000 3.928 606 I HA 0.141 4.313 4.170 0.004 0.000 0.335 606 I C 1.475 177.670 176.117 0.130 0.000 1.325 606 I CA -0.499 60.865 61.300 0.107 0.000 1.107 606 I CB -0.079 37.940 38.000 0.031 0.000 1.014 606 I HN 0.211 nan 8.210 nan 0.000 0.400 607 L N 1.179 122.501 121.223 0.166 0.000 2.013 607 L HA -0.193 4.149 4.340 0.004 0.000 0.212 607 L C 2.669 179.737 176.870 0.331 0.000 1.073 607 L CA 1.895 56.872 54.840 0.228 0.000 0.753 607 L CB -0.528 41.637 42.059 0.176 0.000 0.890 607 L HN 0.389 nan 8.230 nan 0.000 0.432 608 E N -0.191 120.185 120.200 0.292 0.000 2.012 608 E HA -0.312 4.041 4.350 0.004 0.000 0.197 608 E C 2.036 178.663 176.600 0.045 0.000 1.007 608 E CA 1.566 58.074 56.400 0.179 0.000 0.816 608 E CB -0.220 29.532 29.700 0.086 0.000 0.762 608 E HN 0.463 nan 8.360 nan 0.000 0.451 609 E N 0.801 121.014 120.200 0.022 0.000 2.147 609 E HA -0.211 4.141 4.350 0.004 0.000 0.199 609 E C 2.098 178.662 176.600 -0.060 0.000 1.005 609 E CA 1.352 57.726 56.400 -0.044 0.000 0.810 609 E CB 0.126 29.806 29.700 -0.033 0.000 0.736 609 E HN 0.039 nan 8.360 nan 0.000 0.460 610 V N 0.783 120.720 119.914 0.040 0.000 2.453 610 V HA -0.178 3.945 4.120 0.004 0.000 0.247 610 V C 2.396 178.553 176.094 0.105 0.000 1.048 610 V CA 1.549 63.922 62.300 0.122 0.000 1.049 610 V CB -0.515 31.452 31.823 0.240 0.000 0.672 610 V HN 0.448 nan 8.190 nan 0.000 0.457 611 A N -0.032 122.868 122.820 0.133 0.000 1.902 611 A HA -0.212 4.110 4.320 0.004 0.000 0.217 611 A C 2.277 179.804 177.584 -0.096 0.000 1.181 611 A CA 1.820 53.930 52.037 0.122 0.000 0.623 611 A CB -0.381 18.781 19.000 0.271 0.000 0.818 611 A HN 0.532 nan 8.150 nan 0.000 0.443 612 K N -0.086 120.207 120.400 -0.179 0.000 1.991 612 K HA -0.156 4.166 4.320 0.004 0.000 0.212 612 K C 1.919 178.307 176.600 -0.355 0.000 1.049 612 K CA 1.520 57.653 56.287 -0.256 0.000 0.932 612 K CB -0.223 32.135 32.500 -0.237 0.000 0.717 612 K HN 0.220 nan 8.250 nan 0.000 0.441 613 K N 0.626 120.712 120.400 -0.524 0.000 2.218 613 K HA -0.113 4.209 4.320 0.004 0.000 0.205 613 K C 1.886 177.928 176.600 -0.930 0.000 1.046 613 K CA 1.373 57.067 56.287 -0.989 0.000 0.933 613 K CB -0.195 31.217 32.500 -1.812 0.000 0.728 613 K HN 0.330 nan 8.250 nan 0.000 0.454 614 M N 0.169 119.477 119.600 -0.485 0.000 2.595 614 M HA -0.048 4.434 4.480 0.004 0.000 0.248 614 M C -0.315 175.884 176.300 -0.169 0.000 1.119 614 M CA 0.246 55.410 55.300 -0.227 0.000 1.079 614 M CB -0.305 32.307 32.600 0.020 0.000 1.472 614 M HN 0.042 nan 8.290 nan 0.000 0.501 615 D N 1.779 122.052 120.400 -0.212 0.000 2.697 615 D HA -0.153 4.490 4.640 0.004 0.000 0.238 615 D C -0.966 175.281 176.300 -0.089 0.000 1.152 615 D CA 0.395 54.300 54.000 -0.159 0.000 0.666 615 D CB -0.791 39.922 40.800 -0.145 0.000 1.037 615 D HN 0.286 nan 8.370 nan 0.000 0.423 616 L N 0.088 121.267 121.223 -0.073 0.000 2.416 616 L HA 0.388 4.730 4.340 0.004 0.000 0.262 616 L C 0.943 177.768 176.870 -0.075 0.000 1.093 616 L CA -0.854 53.983 54.840 -0.006 0.000 0.801 616 L CB 0.675 42.798 42.059 0.107 0.000 1.191 616 L HN 0.071 nan 8.230 nan 0.000 0.459 617 D N 1.706 122.094 120.400 -0.019 0.000 2.374 617 D HA 0.160 4.802 4.640 0.004 0.000 0.240 617 D C 0.320 176.532 176.300 -0.147 0.000 1.229 617 D CA 0.160 54.124 54.000 -0.059 0.000 0.895 617 D CB 0.875 41.683 40.800 0.013 0.000 1.046 617 D HN 0.362 nan 8.370 nan 0.000 0.498 618 M N 2.681 122.041 119.600 -0.399 0.000 2.431 618 M HA 0.157 4.640 4.480 0.004 0.000 0.237 618 M C 1.693 177.783 176.300 -0.350 0.000 1.130 618 M CA -0.130 54.667 55.300 -0.838 0.000 1.002 618 M CB 0.524 32.422 32.600 -1.170 0.000 1.524 618 M HN 0.169 nan 8.290 nan 0.000 0.482 619 R N 1.841 122.253 120.500 -0.147 0.000 2.092 619 R HA -0.040 4.303 4.340 0.004 0.000 0.231 619 R C 0.263 176.586 176.300 0.038 0.000 1.119 619 R CA 0.965 57.034 56.100 -0.051 0.000 0.970 619 R CB -0.038 30.240 30.300 -0.036 0.000 0.864 619 R HN 0.356 nan 8.270 nan 0.000 0.440 620 K N -0.657 119.804 120.400 0.102 0.000 2.468 620 K HA 0.246 4.568 4.320 0.004 0.000 0.252 620 K C 0.416 177.170 176.600 0.256 0.000 0.932 620 K CA -0.447 55.929 56.287 0.149 0.000 0.794 620 K CB 1.911 34.467 32.500 0.093 0.000 1.241 620 K HN -0.155 nan 8.250 nan 0.000 0.428 621 T N -1.504 113.180 114.554 0.216 0.000 2.759 621 T HA -0.232 4.121 4.350 0.004 0.000 0.269 621 T C 1.778 176.527 174.700 0.082 0.000 1.042 621 T CA 1.799 63.987 62.100 0.146 0.000 1.140 621 T CB -0.680 68.218 68.868 0.049 0.000 0.864 621 T HN 0.662 nan 8.240 nan 0.000 0.455 622 S N 2.126 117.874 115.700 0.081 0.000 2.537 622 S HA -0.093 4.379 4.470 0.004 0.000 0.240 622 S C 2.122 176.768 174.600 0.076 0.000 0.981 622 S CA 0.908 59.142 58.200 0.057 0.000 0.948 622 S CB -0.948 62.280 63.200 0.048 0.000 0.759 622 S HN 0.831 nan 8.310 nan 0.000 0.531 623 S N 1.793 117.572 115.700 0.133 0.000 2.461 623 S HA 0.184 4.657 4.470 0.004 0.000 0.228 623 S C 1.009 175.690 174.600 0.134 0.000 1.005 623 S CA 0.389 58.679 58.200 0.149 0.000 0.942 623 S CB -0.916 62.416 63.200 0.219 0.000 0.776 623 S HN 0.619 nan 8.310 nan 0.000 0.514 624 L N 0.706 121.979 121.223 0.083 0.000 3.898 624 L HA -0.163 4.179 4.340 0.004 0.000 0.407 624 L C 1.608 178.484 176.870 0.011 0.000 1.207 624 L CA 0.641 55.471 54.840 -0.016 0.000 0.931 624 L CB -2.543 39.519 42.059 0.005 0.000 2.014 624 L HN 0.733 nan 8.230 nan 0.000 0.858 625 W N 0.140 121.459 121.300 0.032 0.000 2.342 625 W HA -0.163 4.499 4.660 0.004 0.000 0.297 625 W C 1.736 178.284 176.519 0.048 0.000 1.213 625 W CA 1.427 58.794 57.345 0.038 0.000 1.251 625 W CB -0.755 28.720 29.460 0.024 0.000 1.136 625 W HN 0.271 nan 8.180 nan 0.000 0.526 626 K N 1.089 121.018 120.400 -0.786 0.000 2.026 626 K HA -0.183 4.140 4.320 0.004 0.000 0.208 626 K C 1.534 178.001 176.600 -0.221 0.000 1.048 626 K CA 2.472 58.352 56.287 -0.678 0.000 0.929 626 K CB -0.436 31.517 32.500 -0.912 0.000 0.713 626 K HN 0.055 nan 8.250 nan 0.000 0.439 627 D N 0.584 120.875 120.400 -0.181 0.000 2.144 627 D HA -0.156 4.487 4.640 0.004 0.000 0.199 627 D C 1.985 178.295 176.300 0.016 0.000 0.984 627 D CA 1.095 55.053 54.000 -0.070 0.000 0.834 627 D CB -0.011 40.752 40.800 -0.061 0.000 0.955 627 D HN 0.241 nan 8.370 nan 0.000 0.465 628 Q N 0.068 119.906 119.800 0.064 0.000 2.049 628 Q HA -0.021 4.321 4.340 0.004 0.000 0.198 628 Q C 2.329 178.438 176.000 0.181 0.000 0.971 628 Q CA 1.196 57.077 55.803 0.130 0.000 0.833 628 Q CB -0.150 28.688 28.738 0.165 0.000 0.896 628 Q HN 0.310 nan 8.270 nan 0.000 0.434 629 A N 0.977 123.921 122.820 0.207 0.000 1.933 629 A HA -0.184 4.138 4.320 0.004 0.000 0.218 629 A C 2.050 179.767 177.584 0.221 0.000 1.175 629 A CA 1.082 53.278 52.037 0.264 0.000 0.628 629 A CB -0.615 18.562 19.000 0.295 0.000 0.814 629 A HN 0.335 nan 8.150 nan 0.000 0.444 630 L N 0.059 121.359 121.223 0.129 0.000 2.012 630 L HA -0.145 4.197 4.340 0.004 0.000 0.210 630 L C 2.424 179.350 176.870 0.093 0.000 1.073 630 L CA 2.085 56.978 54.840 0.088 0.000 0.748 630 L CB -0.604 41.461 42.059 0.010 0.000 0.891 630 L HN 0.172 nan 8.230 nan 0.000 0.431 631 V N -0.145 119.824 119.914 0.092 0.000 2.295 631 V HA -0.253 3.870 4.120 0.004 0.000 0.246 631 V C 2.658 178.817 176.094 0.107 0.000 1.049 631 V CA 1.850 64.202 62.300 0.085 0.000 1.024 631 V CB -0.771 31.104 31.823 0.086 0.000 0.648 631 V HN 0.463 nan 8.190 nan 0.000 0.447 632 E N 0.092 120.402 120.200 0.184 0.000 2.058 632 E HA -0.191 4.162 4.350 0.004 0.000 0.194 632 E C 2.177 178.891 176.600 0.191 0.000 0.997 632 E CA 1.491 58.042 56.400 0.251 0.000 0.801 632 E CB -0.428 29.515 29.700 0.404 0.000 0.746 632 E HN 0.575 nan 8.360 nan 0.000 0.450 633 I N 1.310 122.044 120.570 0.274 0.000 2.208 633 I HA -0.318 3.855 4.170 0.004 0.000 0.245 633 I C 1.789 177.962 176.117 0.093 0.000 1.097 633 I CA 1.327 62.804 61.300 0.296 0.000 1.363 633 I CB -0.346 37.885 38.000 0.384 0.000 1.051 633 I HN 0.076 nan 8.210 nan 0.000 0.413 634 N N 0.563 119.294 118.700 0.052 0.000 2.309 634 N HA -0.056 4.687 4.740 0.004 0.000 0.182 634 N C 1.823 177.296 175.510 -0.060 0.000 1.018 634 N CA 0.850 53.886 53.050 -0.023 0.000 0.876 634 N CB -0.044 38.427 38.487 -0.025 0.000 0.972 634 N HN 0.294 nan 8.380 nan 0.000 0.434 635 I N 0.310 120.830 120.570 -0.084 0.000 2.252 635 I HA -0.216 3.956 4.170 0.004 0.000 0.245 635 I C 2.234 178.193 176.117 -0.264 0.000 1.102 635 I CA 0.670 61.863 61.300 -0.179 0.000 1.385 635 I CB -0.175 37.668 38.000 -0.261 0.000 1.064 635 I HN 0.164 nan 8.210 nan 0.000 0.414 636 A N 0.301 122.913 122.820 -0.348 0.000 1.877 636 A HA -0.160 4.162 4.320 0.004 0.000 0.216 636 A C 2.404 179.916 177.584 -0.119 0.000 1.186 636 A CA 1.760 53.559 52.037 -0.397 0.000 0.620 636 A CB -0.998 17.455 19.000 -0.912 0.000 0.822 636 A HN 0.220 nan 8.150 nan 0.000 0.443 637 V N 0.167 120.035 119.914 -0.077 0.000 2.255 637 V HA -0.296 3.826 4.120 0.004 0.000 0.247 637 V C 2.608 178.666 176.094 -0.060 0.000 1.051 637 V CA 2.147 64.418 62.300 -0.048 0.000 1.018 637 V CB -0.867 30.832 31.823 -0.206 0.000 0.641 637 V HN 0.568 nan 8.190 nan 0.000 0.445 638 L N -1.391 119.775 121.223 -0.095 0.000 2.017 638 L HA -0.229 4.113 4.340 0.004 0.000 0.208 638 L C 2.514 179.407 176.870 0.038 0.000 1.073 638 L CA 2.181 56.986 54.840 -0.057 0.000 0.745 638 L CB -0.779 41.251 42.059 -0.047 0.000 0.894 638 L HN 0.409 nan 8.230 nan 0.000 0.432 639 Y N 0.650 120.885 120.300 -0.107 0.000 2.128 639 Y HA -0.296 4.257 4.550 0.004 0.000 0.284 639 Y C 2.766 178.646 175.900 -0.033 0.000 1.154 639 Y CA 1.734 59.768 58.100 -0.109 0.000 1.149 639 Y CB -0.351 37.974 38.460 -0.226 0.000 0.976 639 Y HN 0.088 nan 8.280 nan 0.000 0.505 640 S N 0.099 115.754 115.700 -0.073 0.000 2.356 640 S HA -0.170 4.303 4.470 0.004 0.000 0.223 640 S C 1.791 176.359 174.600 -0.053 0.000 1.032 640 S CA 1.496 59.631 58.200 -0.109 0.000 1.005 640 S CB -0.754 62.494 63.200 0.080 0.000 0.867 640 S HN 0.424 nan 8.310 nan 0.000 0.449 641 F N 2.055 121.924 119.950 -0.135 0.000 2.102 641 F HA -0.104 4.425 4.527 0.004 0.000 0.298 641 F C 2.667 178.394 175.800 -0.123 0.000 1.105 641 F CA 1.121 59.065 58.000 -0.094 0.000 1.239 641 F CB -0.841 38.129 39.000 -0.050 0.000 0.991 641 F HN 0.222 nan 8.300 nan 0.000 0.474 642 Q N -0.787 119.041 119.800 0.048 0.000 2.124 642 Q HA -0.156 4.187 4.340 0.004 0.000 0.202 642 Q C 2.299 178.224 176.000 -0.125 0.000 0.977 642 Q CA 1.754 57.533 55.803 -0.040 0.000 0.850 642 Q CB -0.428 28.286 28.738 -0.039 0.000 0.901 642 Q HN 0.262 nan 8.270 nan 0.000 0.429 643 S N 0.847 116.400 115.700 -0.245 0.000 2.406 643 S HA -0.091 4.382 4.470 0.004 0.000 0.228 643 S C 0.927 175.412 174.600 -0.191 0.000 1.020 643 S CA 1.021 59.048 58.200 -0.288 0.000 0.965 643 S CB 0.016 62.901 63.200 -0.526 0.000 0.798 643 S HN 0.305 nan 8.310 nan 0.000 0.488 644 D N 0.663 120.956 120.400 -0.179 0.000 2.339 644 D HA 0.153 4.795 4.640 0.004 0.000 0.217 644 D C -0.012 176.212 176.300 -0.126 0.000 1.050 644 D CA 0.136 54.044 54.000 -0.154 0.000 0.856 644 D CB 0.037 40.720 40.800 -0.196 0.000 0.922 644 D HN 0.273 nan 8.370 nan 0.000 0.518 645 K N -0.444 119.892 120.400 -0.106 0.000 3.125 645 K HA -0.130 4.193 4.320 0.004 0.000 0.268 645 K C -0.860 175.696 176.600 -0.075 0.000 1.078 645 K CA 0.086 56.325 56.287 -0.080 0.000 0.775 645 K CB -1.706 30.750 32.500 -0.074 0.000 1.253 645 K HN 0.007 nan 8.250 nan 0.000 0.486 646 V N 1.238 121.112 119.914 -0.066 0.000 2.417 646 V HA 0.156 4.278 4.120 0.004 0.000 0.291 646 V C 0.813 176.962 176.094 0.092 0.000 1.024 646 V CA -0.722 61.557 62.300 -0.034 0.000 0.861 646 V CB 1.865 33.576 31.823 -0.188 0.000 0.985 646 V HN 0.258 nan 8.190 nan 0.000 0.436 647 T N 6.333 120.903 114.554 0.028 0.000 2.933 647 T HA 0.404 4.757 4.350 0.004 0.000 0.306 647 T C -0.215 174.549 174.700 0.106 0.000 1.045 647 T CA 0.867 62.920 62.100 -0.078 0.000 1.143 647 T CB 0.189 68.842 68.868 -0.358 0.000 1.003 647 T HN 0.597 nan 8.240 nan 0.000 0.540 648 I N 1.812 122.384 120.570 0.003 0.000 2.897 648 I HA 0.589 4.762 4.170 0.004 0.000 0.299 648 I C -1.723 174.422 176.117 0.048 0.000 1.527 648 I CA -0.895 60.460 61.300 0.091 0.000 0.979 648 I CB 1.862 39.858 38.000 -0.007 0.000 1.360 648 I HN 0.473 nan 8.210 nan 0.000 0.495 649 V N 4.485 124.479 119.914 0.134 0.000 2.760 649 V HA 0.500 4.622 4.120 0.004 0.000 0.309 649 V C -1.334 174.806 176.094 0.076 0.000 1.077 649 V CA -0.266 62.109 62.300 0.126 0.000 0.910 649 V CB 2.300 34.279 31.823 0.261 0.000 1.008 649 V HN 0.874 nan 8.190 nan 0.000 0.424 650 D N 3.685 124.106 120.400 0.034 0.000 2.354 650 D HA 0.232 4.875 4.640 0.004 0.000 0.247 650 D C 1.241 177.525 176.300 -0.027 0.000 1.138 650 D CA 0.014 54.012 54.000 -0.003 0.000 0.958 650 D CB 0.542 41.305 40.800 -0.062 0.000 1.144 650 D HN 0.743 nan 8.370 nan 0.000 0.458 651 H N 0.034 119.024 119.070 -0.133 0.000 2.489 651 H HA -0.141 4.417 4.556 0.004 0.000 0.293 651 H C 0.890 176.115 175.328 -0.171 0.000 1.066 651 H CA 1.238 57.180 56.048 -0.178 0.000 1.305 651 H CB -0.523 29.076 29.762 -0.270 0.000 1.386 651 H HN 0.521 nan 8.280 nan 0.000 0.551 652 H N 1.176 120.035 119.070 -0.352 0.000 2.307 652 H HA 0.027 4.585 4.556 0.004 0.000 0.303 652 H C 2.351 177.653 175.328 -0.043 0.000 1.073 652 H CA 1.424 57.364 56.048 -0.179 0.000 1.338 652 H CB 0.055 29.678 29.762 -0.232 0.000 1.389 652 H HN 0.346 nan 8.280 nan 0.000 0.503 653 S N 0.877 116.624 115.700 0.078 0.000 2.368 653 S HA -0.090 4.383 4.470 0.004 0.000 0.224 653 S C 2.462 177.130 174.600 0.115 0.000 1.029 653 S CA 0.873 59.126 58.200 0.088 0.000 0.988 653 S CB -0.274 62.969 63.200 0.072 0.000 0.838 653 S HN 0.513 nan 8.310 nan 0.000 0.462 654 A N 1.885 124.772 122.820 0.112 0.000 1.902 654 A HA -0.130 4.193 4.320 0.004 0.000 0.217 654 A C 2.470 180.154 177.584 0.168 0.000 1.181 654 A CA 2.142 54.267 52.037 0.146 0.000 0.623 654 A CB -1.427 17.649 19.000 0.126 0.000 0.818 654 A HN 0.638 nan 8.150 nan 0.000 0.443 655 T N -2.292 112.346 114.554 0.140 0.000 2.857 655 T HA -0.112 4.240 4.350 0.004 0.000 0.266 655 T C 1.750 176.585 174.700 0.226 0.000 1.048 655 T CA 1.414 63.621 62.100 0.178 0.000 1.139 655 T CB -0.290 68.652 68.868 0.123 0.000 0.874 655 T HN 0.605 nan 8.240 nan 0.000 0.455 656 E N 1.012 121.317 120.200 0.174 0.000 2.072 656 E HA -0.117 4.236 4.350 0.004 0.000 0.191 656 E C 2.368 179.059 176.600 0.153 0.000 0.985 656 E CA 1.158 57.649 56.400 0.151 0.000 0.801 656 E CB -0.204 29.566 29.700 0.116 0.000 0.750 656 E HN 0.506 nan 8.360 nan 0.000 0.452 657 S N 0.166 115.965 115.700 0.165 0.000 2.368 657 S HA -0.153 4.320 4.470 0.004 0.000 0.225 657 S C 1.484 176.204 174.600 0.200 0.000 1.030 657 S CA 1.052 59.348 58.200 0.161 0.000 0.999 657 S CB -0.415 62.883 63.200 0.163 0.000 0.844 657 S HN 0.393 nan 8.310 nan 0.000 0.459 658 F N 2.083 122.105 119.950 0.121 0.000 2.216 658 F HA -0.086 4.443 4.527 0.004 0.000 0.300 658 F C 1.759 177.660 175.800 0.168 0.000 1.085 658 F CA 0.932 59.027 58.000 0.158 0.000 1.326 658 F CB -0.166 38.909 39.000 0.124 0.000 1.027 658 F HN 0.117 nan 8.300 nan 0.000 0.497 659 I N 0.541 121.159 120.570 0.081 0.000 2.252 659 I HA -0.245 3.927 4.170 0.004 0.000 0.245 659 I C 2.200 178.273 176.117 -0.074 0.000 1.102 659 I CA 1.374 62.665 61.300 -0.016 0.000 1.385 659 I CB -1.184 36.874 38.000 0.097 0.000 1.064 659 I HN 0.177 nan 8.210 nan 0.000 0.414 660 K N -0.298 120.102 120.400 -0.001 0.000 2.057 660 K HA -0.254 4.069 4.320 0.004 0.000 0.207 660 K C 2.172 178.764 176.600 -0.013 0.000 1.049 660 K CA 1.657 57.946 56.287 0.004 0.000 0.931 660 K CB -0.443 32.083 32.500 0.044 0.000 0.714 660 K HN 0.335 nan 8.250 nan 0.000 0.440 661 H N 0.982 119.980 119.070 -0.119 0.000 2.321 661 H HA -0.057 4.501 4.556 0.004 0.000 0.300 661 H C 2.048 177.253 175.328 -0.206 0.000 1.087 661 H CA 1.979 57.946 56.048 -0.135 0.000 1.319 661 H CB -0.063 29.620 29.762 -0.131 0.000 1.379 661 H HN 0.079 nan 8.280 nan 0.000 0.501 662 M N 0.146 119.434 119.600 -0.519 0.000 2.117 662 M HA -0.167 4.316 4.480 0.004 0.000 0.262 662 M C 1.834 178.051 176.300 -0.138 0.000 1.065 662 M CA 2.098 57.113 55.300 -0.476 0.000 1.114 662 M CB -0.017 32.264 32.600 -0.530 0.000 1.361 662 M HN 0.470 nan 8.290 nan 0.000 0.408 663 E N -0.053 120.069 120.200 -0.130 0.000 2.072 663 E HA -0.219 4.133 4.350 0.004 0.000 0.191 663 E C 1.748 178.342 176.600 -0.012 0.000 0.985 663 E CA 1.407 57.770 56.400 -0.061 0.000 0.801 663 E CB -0.494 29.163 29.700 -0.072 0.000 0.750 663 E HN 0.679 nan 8.360 nan 0.000 0.452 664 N N 0.674 119.340 118.700 -0.057 0.000 2.104 664 N HA -0.202 4.540 4.740 0.004 0.000 0.190 664 N C 1.739 177.217 175.510 -0.053 0.000 1.024 664 N CA 0.833 53.861 53.050 -0.037 0.000 0.853 664 N CB 0.192 38.665 38.487 -0.023 0.000 1.008 664 N HN 0.111 nan 8.380 nan 0.000 0.424 665 E N 0.027 120.134 120.200 -0.157 0.000 2.110 665 E HA -0.174 4.178 4.350 0.004 0.000 0.193 665 E C 1.723 178.262 176.600 -0.101 0.000 0.988 665 E CA 0.868 57.152 56.400 -0.194 0.000 0.804 665 E CB -0.371 29.085 29.700 -0.407 0.000 0.745 665 E HN 0.538 nan 8.360 nan 0.000 0.458 666 Y N 1.539 121.764 120.300 -0.124 0.000 2.181 666 Y HA -0.211 4.342 4.550 0.004 0.000 0.288 666 Y C 2.646 178.527 175.900 -0.032 0.000 1.146 666 Y CA 2.025 60.092 58.100 -0.056 0.000 1.164 666 Y CB -0.139 38.296 38.460 -0.041 0.000 0.982 666 Y HN 0.103 nan 8.280 nan 0.000 0.515 667 R N -0.382 120.185 120.500 0.111 0.000 2.075 667 R HA -0.080 4.263 4.340 0.004 0.000 0.226 667 R C 2.221 178.537 176.300 0.027 0.000 1.114 667 R CA 1.641 57.778 56.100 0.063 0.000 0.972 667 R CB -1.443 28.884 30.300 0.044 0.000 0.869 667 R HN 0.471 nan 8.270 nan 0.000 0.437 668 C N -1.034 118.272 119.300 0.009 0.000 2.533 668 C HA 0.375 4.837 4.460 0.004 0.000 0.272 668 C C 2.306 177.288 174.990 -0.014 0.000 1.371 668 C CA -0.143 58.877 59.018 0.005 0.000 1.758 668 C CB -0.398 27.354 27.740 0.020 0.000 1.972 668 C HN 0.551 nan 8.230 nan 0.000 0.522 669 R N 0.030 120.502 120.500 -0.046 0.000 2.469 669 R HA 0.316 4.658 4.340 0.004 0.000 0.250 669 R C 1.603 177.844 176.300 -0.099 0.000 0.909 669 R CA 0.915 56.970 56.100 -0.075 0.000 1.050 669 R CB 0.393 30.624 30.300 -0.116 0.000 1.256 669 R HN 0.640 nan 8.270 nan 0.000 0.550 670 G N -0.122 108.619 108.800 -0.098 0.000 2.157 670 G HA2 -0.170 3.793 3.960 0.004 0.000 0.248 670 G HA3 -0.170 3.793 3.960 0.004 0.000 0.248 670 G C 0.133 174.886 174.900 -0.245 0.000 0.979 670 G CA 0.054 45.092 45.100 -0.104 0.000 0.650 670 G HN 0.799 nan 8.290 nan 0.000 0.529 671 G N -2.416 106.116 108.800 -0.447 0.000 2.320 671 G HA2 0.543 4.506 3.960 0.004 0.000 0.297 671 G HA3 0.543 4.506 3.960 0.004 0.000 0.297 671 G C -0.919 173.620 174.900 -0.601 0.000 1.344 671 G CA 0.424 45.044 45.100 -0.799 0.000 0.851 671 G HN 1.815 nan 8.290 nan 0.000 0.567 672 C N 2.257 121.248 119.300 -0.515 0.000 3.226 672 C HA 0.563 5.025 4.460 0.004 0.000 0.365 672 C C -2.526 172.333 174.990 -0.219 0.000 1.027 672 C CA -1.049 57.807 59.018 -0.270 0.000 1.319 672 C CB 0.372 28.004 27.740 -0.181 0.000 1.718 672 C HN 0.698 nan 8.230 nan 0.000 0.554 673 P HA 0.368 nan 4.420 nan 0.000 0.264 673 P C -0.519 176.664 177.300 -0.195 0.000 1.193 673 P CA 0.761 63.455 63.100 -0.678 0.000 0.763 673 P CB 1.027 32.114 31.700 -1.023 0.000 0.810 674 A N 2.401 125.183 122.820 -0.064 0.000 2.488 674 A HA 0.391 4.713 4.320 0.004 0.000 0.298 674 A C -1.043 176.596 177.584 0.092 0.000 1.044 674 A CA -0.580 51.514 52.037 0.094 0.000 0.693 674 A CB 1.272 20.460 19.000 0.314 0.000 1.272 674 A HN 0.459 nan 8.150 nan 0.000 0.402 675 D N 1.959 122.404 120.400 0.075 0.000 2.428 675 D HA 0.140 4.783 4.640 0.004 0.000 0.221 675 D C 0.775 177.209 176.300 0.223 0.000 1.123 675 D CA -0.422 53.657 54.000 0.131 0.000 0.869 675 D CB 0.412 41.246 40.800 0.057 0.000 1.032 675 D HN 0.596 nan 8.370 nan 0.000 0.506 676 W N 3.952 125.295 121.300 0.072 0.000 2.338 676 W HA -0.249 4.414 4.660 0.004 0.000 0.304 676 W C 1.751 178.316 176.519 0.077 0.000 1.212 676 W CA 1.094 58.474 57.345 0.057 0.000 1.264 676 W CB 0.032 29.505 29.460 0.021 0.000 1.142 676 W HN 0.315 nan 8.180 nan 0.000 0.512 677 V N -0.459 119.765 119.914 0.516 0.000 2.392 677 V HA -0.321 3.801 4.120 0.004 0.000 0.249 677 V C 1.580 177.804 176.094 0.217 0.000 1.059 677 V CA 2.111 64.659 62.300 0.413 0.000 1.051 677 V CB -0.932 31.134 31.823 0.405 0.000 0.658 677 V HN 0.305 nan 8.190 nan 0.000 0.455 678 W N -1.338 119.963 121.300 0.002 0.000 2.630 678 W HA 0.203 4.865 4.660 0.004 0.000 0.271 678 W C 2.224 178.653 176.519 -0.150 0.000 1.244 678 W CA 0.010 57.323 57.345 -0.052 0.000 1.353 678 W CB -0.177 29.273 29.460 -0.017 0.000 1.080 678 W HN 0.069 nan 8.180 nan 0.000 0.594 679 I N 0.091 120.653 120.570 -0.013 0.000 2.179 679 I HA -0.129 4.043 4.170 0.004 0.000 0.242 679 I C 0.730 176.662 176.117 -0.308 0.000 1.088 679 I CA 0.907 62.071 61.300 -0.228 0.000 1.357 679 I CB -1.677 36.119 38.000 -0.342 0.000 1.051 679 I HN -0.418 nan 8.210 nan 0.000 0.409 680 V N 3.817 123.448 119.914 -0.473 0.000 2.540 680 V HA 0.020 4.143 4.120 0.004 0.000 0.297 680 V C -1.875 174.045 176.094 -0.290 0.000 1.024 680 V CA -0.915 61.096 62.300 -0.482 0.000 1.105 680 V CB -0.283 31.019 31.823 -0.869 0.000 0.938 680 V HN 0.156 nan 8.190 nan 0.000 0.482 681 P HA 0.079 nan 4.420 nan 0.000 0.267 681 P C -1.766 175.405 177.300 -0.215 0.000 1.200 681 P CA -0.962 62.014 63.100 -0.206 0.000 0.772 681 P CB 0.032 31.613 31.700 -0.198 0.000 0.855 682 P HA -0.026 nan 4.420 nan 0.000 0.242 682 P C -0.049 177.138 177.300 -0.188 0.000 1.197 682 P CA 1.160 64.143 63.100 -0.196 0.000 0.765 682 P CB -0.047 31.532 31.700 -0.201 0.000 0.936 683 M N -5.271 114.185 119.600 -0.240 0.000 2.569 683 M HA 0.491 4.973 4.480 0.004 0.000 0.279 683 M C -0.316 175.857 176.300 -0.211 0.000 1.253 683 M CA -0.659 54.510 55.300 -0.218 0.000 0.867 683 M CB 1.792 34.238 32.600 -0.256 0.000 1.727 683 M HN -0.377 nan 8.290 nan 0.000 0.467 684 S N 0.488 116.117 115.700 -0.118 0.000 3.477 684 S HA -0.191 4.282 4.470 0.004 0.000 0.357 684 S C 1.141 175.702 174.600 -0.066 0.000 1.083 684 S CA 0.952 59.123 58.200 -0.049 0.000 1.042 684 S CB -1.983 61.255 63.200 0.063 0.000 0.911 684 S HN 1.241 nan 8.310 nan 0.000 0.490 685 G N 2.428 111.161 108.800 -0.113 0.000 2.719 685 G HA2 -0.380 3.582 3.960 0.004 0.000 0.219 685 G HA3 -0.380 3.582 3.960 0.004 0.000 0.219 685 G C 1.476 176.231 174.900 -0.243 0.000 1.234 685 G CA 1.790 46.822 45.100 -0.112 0.000 0.788 685 G HN 1.359 nan 8.290 nan 0.000 0.619 686 S N 0.820 116.115 115.700 -0.676 0.000 2.547 686 S HA 0.028 4.500 4.470 0.004 0.000 0.235 686 S C 2.108 176.671 174.600 -0.062 0.000 0.980 686 S CA 1.059 58.749 58.200 -0.850 0.000 0.941 686 S CB -0.488 61.964 63.200 -1.248 0.000 0.763 686 S HN 0.773 nan 8.310 nan 0.000 0.532 687 I N 0.632 121.210 120.570 0.013 0.000 3.812 687 I HA 0.232 4.405 4.170 0.004 0.000 0.320 687 I C 0.461 176.712 176.117 0.223 0.000 1.276 687 I CA -0.262 61.122 61.300 0.139 0.000 1.164 687 I CB -0.742 37.338 38.000 0.132 0.000 1.009 687 I HN 0.226 nan 8.210 nan 0.000 0.431 688 T N -1.561 113.119 114.554 0.211 0.000 2.895 688 T HA 0.443 4.795 4.350 0.004 0.000 0.283 688 T C -1.508 173.371 174.700 0.298 0.000 1.014 688 T CA -1.914 60.325 62.100 0.231 0.000 1.037 688 T CB 1.850 70.806 68.868 0.146 0.000 1.006 688 T HN -0.095 nan 8.240 nan 0.000 0.468 689 P HA -0.096 nan 4.420 nan 0.000 0.218 689 P C 1.847 179.350 177.300 0.338 0.000 1.149 689 P CA 1.089 64.386 63.100 0.328 0.000 0.817 689 P CB -0.350 31.484 31.700 0.223 0.000 0.785 690 V N -3.045 117.014 119.914 0.241 0.000 2.469 690 V HA -0.241 3.881 4.120 0.004 0.000 0.251 690 V C 2.407 178.587 176.094 0.142 0.000 1.064 690 V CA 1.553 63.959 62.300 0.178 0.000 1.066 690 V CB -2.383 29.466 31.823 0.044 0.000 0.667 690 V HN -0.094 nan 8.190 nan 0.000 0.461 691 F N 1.732 121.650 119.950 -0.053 0.000 2.154 691 F HA -0.206 4.323 4.527 0.003 0.000 0.301 691 F C 2.436 178.342 175.800 0.177 0.000 1.087 691 F CA 2.346 60.331 58.000 -0.026 0.000 1.274 691 F CB -0.305 38.566 39.000 -0.215 0.000 1.009 691 F HN 0.285 nan 8.300 nan 0.000 0.485 692 H N -1.079 118.310 119.070 0.533 0.000 2.539 692 H HA 0.105 4.663 4.556 0.004 0.000 0.267 692 H C 0.347 175.910 175.328 0.391 0.000 0.982 692 H CA 0.253 56.568 56.048 0.444 0.000 1.146 692 H CB -0.156 29.848 29.762 0.402 0.000 1.382 692 H HN 0.259 nan 8.280 nan 0.000 0.577 693 Q N 1.908 121.973 119.800 0.442 0.000 2.303 693 Q HA 0.149 4.492 4.340 0.004 0.000 0.257 693 Q C -0.568 175.662 176.000 0.383 0.000 0.941 693 Q CA -0.342 55.677 55.803 0.359 0.000 0.931 693 Q CB 0.803 29.721 28.738 0.299 0.000 1.215 693 Q HN 0.223 nan 8.270 nan 0.000 0.437 694 E N 3.653 124.023 120.200 0.283 0.000 2.354 694 E HA 0.291 4.643 4.350 0.004 0.000 0.269 694 E C -0.490 176.248 176.600 0.230 0.000 1.036 694 E CA 0.142 56.677 56.400 0.226 0.000 0.876 694 E CB 0.898 30.713 29.700 0.192 0.000 1.009 694 E HN 0.605 nan 8.360 nan 0.000 0.416 695 M N 2.351 122.097 119.600 0.244 0.000 2.619 695 M HA 0.458 4.941 4.480 0.004 0.000 0.297 695 M C -0.971 175.447 176.300 0.198 0.000 1.229 695 M CA -0.792 54.665 55.300 0.262 0.000 0.860 695 M CB 1.754 34.555 32.600 0.334 0.000 1.741 695 M HN 0.234 nan 8.290 nan 0.000 0.462 696 L N 1.449 122.789 121.223 0.194 0.000 2.356 696 L HA 0.507 4.850 4.340 0.004 0.000 0.277 696 L C -0.783 176.123 176.870 0.061 0.000 0.996 696 L CA -0.420 54.522 54.840 0.170 0.000 0.822 696 L CB 1.818 44.037 42.059 0.266 0.000 1.256 696 L HN 0.725 nan 8.230 nan 0.000 0.413 697 N N 2.894 121.640 118.700 0.078 0.000 2.392 697 N HA 0.593 5.335 4.740 0.004 0.000 0.283 697 N C -1.711 173.852 175.510 0.087 0.000 1.003 697 N CA -0.390 52.647 53.050 -0.022 0.000 0.892 697 N CB 1.445 39.949 38.487 0.029 0.000 1.193 697 N HN 0.475 nan 8.380 nan 0.000 0.487 698 Y N -0.176 120.138 120.300 0.023 0.000 2.656 698 Y HA 0.479 5.031 4.550 0.004 0.000 0.334 698 Y C -1.405 174.491 175.900 -0.007 0.000 1.179 698 Y CA -1.357 56.750 58.100 0.012 0.000 1.050 698 Y CB 0.800 39.278 38.460 0.029 0.000 1.308 698 Y HN 0.236 nan 8.280 nan 0.000 0.456 699 R N 1.928 122.557 120.500 0.214 0.000 2.295 699 R HA 0.708 5.050 4.340 0.004 0.000 0.324 699 R C -1.392 174.978 176.300 0.116 0.000 0.968 699 R CA -0.607 55.550 56.100 0.095 0.000 0.837 699 R CB 1.398 31.720 30.300 0.036 0.000 1.133 699 R HN 0.639 nan 8.270 nan 0.000 0.450 700 L N 1.788 123.055 121.223 0.073 0.000 2.333 700 L HA 0.581 4.924 4.340 0.004 0.000 0.269 700 L C 0.307 177.177 176.870 0.000 0.000 1.010 700 L CA -0.904 53.970 54.840 0.056 0.000 0.818 700 L CB 2.293 44.390 42.059 0.064 0.000 1.306 700 L HN 0.660 nan 8.230 nan 0.000 0.430 701 T N -1.332 113.225 114.554 0.005 0.000 2.918 701 T HA 0.599 4.952 4.350 0.004 0.000 0.286 701 T C -2.628 172.085 174.700 0.021 0.000 1.026 701 T CA -2.071 60.018 62.100 -0.018 0.000 1.031 701 T CB 1.613 70.473 68.868 -0.013 0.000 1.046 701 T HN 0.252 nan 8.240 nan 0.000 0.479 702 P HA 0.320 nan 4.420 nan 0.000 0.270 702 P C -0.478 176.710 177.300 -0.186 0.000 1.223 702 P CA -0.246 62.781 63.100 -0.121 0.000 0.785 702 P CB 0.582 32.185 31.700 -0.160 0.000 0.923 703 S N -0.477 115.060 115.700 -0.272 0.000 2.588 703 S HA 0.641 5.113 4.470 0.004 0.000 0.269 703 S C -1.285 173.062 174.600 -0.422 0.000 1.157 703 S CA -0.829 57.193 58.200 -0.298 0.000 0.824 703 S CB 0.724 63.834 63.200 -0.151 0.000 1.126 703 S HN 0.165 nan 8.310 nan 0.000 0.464 704 F N 1.301 121.177 119.950 -0.122 0.000 2.415 704 F HA 0.625 5.154 4.527 0.004 0.000 0.348 704 F C 0.814 176.501 175.800 -0.188 0.000 1.119 704 F CA -0.256 57.670 58.000 -0.122 0.000 1.069 704 F CB 1.417 40.329 39.000 -0.146 0.000 1.124 704 F HN 0.499 nan 8.300 nan 0.000 0.472 705 E N 2.296 122.506 120.200 0.017 0.000 2.336 705 E HA 0.290 4.642 4.350 0.004 0.000 0.267 705 E C -1.157 175.403 176.600 -0.067 0.000 0.906 705 E CA -0.893 55.440 56.400 -0.112 0.000 0.781 705 E CB 2.077 31.749 29.700 -0.046 0.000 1.261 705 E HN 0.501 nan 8.360 nan 0.000 0.436 706 Y N 0.838 121.148 120.300 0.017 0.000 2.314 706 Y HA 0.138 4.690 4.550 0.004 0.000 0.334 706 Y C 1.003 176.892 175.900 -0.017 0.000 1.266 706 Y CA -0.174 57.924 58.100 -0.003 0.000 1.391 706 Y CB 0.967 39.415 38.460 -0.020 0.000 1.306 706 Y HN 0.284 nan 8.280 nan 0.000 0.558 707 Q N 1.624 121.512 119.800 0.145 0.000 2.418 707 Q HA 0.493 4.835 4.340 0.004 0.000 0.282 707 Q C -3.099 172.860 176.000 -0.068 0.000 1.044 707 Q CA -2.386 53.431 55.803 0.023 0.000 0.813 707 Q CB 1.989 30.730 28.738 0.004 0.000 1.428 707 Q HN 0.311 nan 8.270 nan 0.000 0.402 708 P HA 0.046 nan 4.420 nan 0.000 0.269 708 P C -0.747 176.326 177.300 -0.378 0.000 1.209 708 P CA -0.006 62.965 63.100 -0.214 0.000 0.776 708 P CB 0.516 32.110 31.700 -0.177 0.000 0.876 709 D N 3.949 124.005 120.400 -0.573 0.000 2.493 709 D HA -0.022 4.621 4.640 0.004 0.000 0.240 709 D C -0.901 174.747 176.300 -1.088 0.000 1.142 709 D CA -0.774 52.595 54.000 -1.052 0.000 0.872 709 D CB 0.616 40.353 40.800 -1.772 0.000 1.173 709 D HN 0.314 nan 8.370 nan 0.000 0.467 710 P HA -0.170 nan 4.420 nan 0.000 0.217 710 P C 1.389 178.132 177.300 -0.928 0.000 1.148 710 P CA 1.324 63.819 63.100 -1.009 0.000 0.828 710 P CB -0.158 30.680 31.700 -1.437 0.000 0.783 711 W N 0.364 121.191 121.300 -0.789 0.000 2.525 711 W HA 0.079 4.741 4.660 0.004 0.000 0.259 711 W C 1.315 177.829 176.519 -0.008 0.000 1.253 711 W CA 0.352 57.535 57.345 -0.271 0.000 1.262 711 W CB -2.002 27.482 29.460 0.041 0.000 1.122 711 W HN -0.149 nan 8.180 nan 0.000 0.607 712 N N 0.291 118.846 118.700 -0.241 0.000 2.422 712 N HA -0.029 4.713 4.740 0.004 0.000 0.181 712 N C 1.462 176.946 175.510 -0.044 0.000 1.080 712 N CA 1.897 54.903 53.050 -0.073 0.000 0.893 712 N CB -0.089 38.285 38.487 -0.188 0.000 0.973 712 N HN 0.492 nan 8.380 nan 0.000 0.456 713 T N -3.931 110.567 114.554 -0.094 0.000 2.954 713 T HA 0.053 4.406 4.350 0.004 0.000 0.252 713 T C 0.613 175.314 174.700 0.002 0.000 0.983 713 T CA -0.217 61.854 62.100 -0.049 0.000 0.941 713 T CB -0.161 68.650 68.868 -0.096 0.000 1.141 713 T HN 0.054 nan 8.240 nan 0.000 0.500 714 H N 1.908 120.919 119.070 -0.098 0.000 3.034 714 H HA 0.374 4.933 4.556 0.004 0.000 0.324 714 H C -0.511 174.764 175.328 -0.087 0.000 1.015 714 H CA -0.034 55.947 56.048 -0.112 0.000 1.429 714 H CB 0.357 30.043 29.762 -0.128 0.000 1.429 714 H HN 0.075 nan 8.280 nan 0.000 0.585 715 V N 7.470 126.949 119.914 -0.725 0.000 2.353 715 V HA 0.014 4.136 4.120 0.004 0.000 0.264 715 V C -0.235 175.378 176.094 -0.800 0.000 1.049 715 V CA -0.477 61.532 62.300 -0.486 0.000 0.896 715 V CB -0.491 31.171 31.823 -0.269 0.000 1.025 715 V HN 0.729 nan 8.190 nan 0.000 0.475 716 W N 5.601 126.706 121.300 -0.325 0.000 2.210 716 W HA 0.336 4.998 4.660 0.004 0.000 0.330 716 W C 0.782 177.256 176.519 -0.075 0.000 1.334 716 W CA -0.267 57.008 57.345 -0.116 0.000 1.227 716 W CB 0.476 29.965 29.460 0.049 0.000 1.178 716 W HN 0.333 nan 8.180 nan 0.000 0.560 717 K N 0.000 120.502 120.400 0.170 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.348 56.287 0.102 0.000 0.838 717 K CB 0.000 32.533 32.500 0.056 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543