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 2g6m_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.375 176.300 0.124 0.000 0.893 299 R CA 0.000 56.191 56.100 0.151 0.000 0.921 299 R CB 0.000 30.370 30.300 0.117 0.000 0.687 300 F N 4.212 124.219 119.950 0.094 0.000 2.425 300 F HA 0.601 5.131 4.527 0.004 0.000 0.331 300 F C 0.065 175.924 175.800 0.097 0.000 1.085 300 F CA -0.723 57.351 58.000 0.124 0.000 1.028 300 F CB 1.553 40.593 39.000 0.067 0.000 1.177 300 F HN 0.191 nan 8.300 nan 0.000 0.487 301 L N 2.937 124.304 121.223 0.240 0.000 2.409 301 L HA 0.494 4.836 4.340 0.004 0.000 0.272 301 L C -0.789 176.159 176.870 0.129 0.000 0.980 301 L CA -0.818 54.072 54.840 0.082 0.000 0.826 301 L CB 2.214 44.176 42.059 -0.162 0.000 1.268 301 L HN 0.553 nan 8.230 nan 0.000 0.407 302 K N 2.713 123.169 120.400 0.093 0.000 2.164 302 K HA 0.712 5.034 4.320 0.004 0.000 0.258 302 K C -0.871 175.752 176.600 0.038 0.000 0.951 302 K CA -0.784 55.546 56.287 0.072 0.000 0.844 302 K CB 2.755 35.276 32.500 0.036 0.000 1.099 302 K HN 0.381 nan 8.250 nan 0.000 0.435 303 V N -0.953 118.959 119.914 -0.002 0.000 2.628 303 V HA 0.587 4.709 4.120 0.004 0.000 0.306 303 V C -0.678 175.366 176.094 -0.084 0.000 1.045 303 V CA -0.916 61.377 62.300 -0.012 0.000 0.905 303 V CB 1.600 33.421 31.823 -0.003 0.000 0.997 303 V HN 0.784 nan 8.190 nan 0.000 0.436 304 K N 2.982 123.339 120.400 -0.072 0.000 2.318 304 K HA 0.452 4.774 4.320 0.004 0.000 0.249 304 K C -0.962 175.564 176.600 -0.124 0.000 0.942 304 K CA -0.722 55.439 56.287 -0.209 0.000 0.808 304 K CB 1.911 34.125 32.500 -0.477 0.000 1.189 304 K HN 0.910 nan 8.250 nan 0.000 0.428 305 N N 3.930 122.557 118.700 -0.122 0.000 2.457 305 N HA 0.096 4.839 4.740 0.004 0.000 0.250 305 N C -0.321 175.201 175.510 0.021 0.000 0.982 305 N CA -0.350 52.737 53.050 0.062 0.000 0.941 305 N CB 0.450 38.975 38.487 0.064 0.000 1.120 305 N HN 0.658 nan 8.380 nan 0.000 0.505 306 W N 2.035 123.412 121.300 0.129 0.000 2.825 306 W HA 0.092 4.754 4.660 0.003 0.000 0.243 306 W C 1.960 178.540 176.519 0.101 0.000 1.293 306 W CA -0.073 57.343 57.345 0.118 0.000 1.403 306 W CB 0.248 29.796 29.460 0.148 0.000 1.134 306 W HN 0.655 nan 8.180 nan 0.000 0.666 307 E N -0.228 120.122 120.200 0.250 0.000 2.307 307 E HA -0.084 4.268 4.350 0.004 0.000 0.195 307 E C 1.683 178.307 176.600 0.040 0.000 0.975 307 E CA 1.564 58.010 56.400 0.077 0.000 0.878 307 E CB 0.220 29.881 29.700 -0.065 0.000 0.845 307 E HN 0.208 nan 8.360 nan 0.000 0.488 308 T N -3.168 111.408 114.554 0.038 0.000 3.043 308 T HA 0.154 4.507 4.350 0.004 0.000 0.272 308 T C 0.263 174.943 174.700 -0.034 0.000 0.990 308 T CA 0.269 62.371 62.100 0.002 0.000 0.897 308 T CB 0.385 69.256 68.868 0.005 0.000 1.111 308 T HN -0.020 nan 8.240 nan 0.000 0.529 309 D N 0.316 120.675 120.400 -0.068 0.000 3.006 309 D HA -0.129 4.513 4.640 0.004 0.000 0.208 309 D C 0.025 176.239 176.300 -0.142 0.000 1.116 309 D CA 0.648 54.562 54.000 -0.144 0.000 0.998 309 D CB -1.893 38.842 40.800 -0.110 0.000 1.124 309 D HN 0.479 nan 8.370 nan 0.000 0.413 310 V N 0.946 120.799 119.914 -0.101 0.000 2.540 310 V HA 0.107 4.229 4.120 0.004 0.000 0.297 310 V C 0.903 176.917 176.094 -0.133 0.000 1.024 310 V CA 0.095 62.338 62.300 -0.096 0.000 1.105 310 V CB 1.435 33.215 31.823 -0.070 0.000 0.938 310 V HN -0.043 nan 8.190 nan 0.000 0.482 311 V N 7.266 127.103 119.914 -0.128 0.000 2.459 311 V HA 0.507 4.629 4.120 0.004 0.000 0.295 311 V C -0.060 175.959 176.094 -0.126 0.000 1.029 311 V CA -0.494 61.724 62.300 -0.138 0.000 0.874 311 V CB 1.653 33.401 31.823 -0.124 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.438 312 L N 3.449 124.565 121.223 -0.177 0.000 2.333 312 L HA 0.704 5.046 4.340 0.004 0.000 0.269 312 L C -0.026 176.826 176.870 -0.030 0.000 1.010 312 L CA -0.477 54.242 54.840 -0.202 0.000 0.818 312 L CB 2.392 44.061 42.059 -0.649 0.000 1.306 312 L HN 0.524 nan 8.230 nan 0.000 0.430 313 T N -0.064 114.588 114.554 0.163 0.000 2.779 313 T HA 0.226 4.578 4.350 0.004 0.000 0.280 313 T C -0.847 174.107 174.700 0.424 0.000 0.987 313 T CA -0.479 61.787 62.100 0.277 0.000 0.966 313 T CB 1.508 70.535 68.868 0.265 0.000 0.933 313 T HN 0.447 nan 8.240 nan 0.000 0.442 314 D N 2.232 122.863 120.400 0.385 0.000 2.303 314 D HA 0.255 4.897 4.640 0.004 0.000 0.236 314 D C 0.747 177.149 176.300 0.170 0.000 1.068 314 D CA -0.380 53.788 54.000 0.280 0.000 0.830 314 D CB 1.612 42.609 40.800 0.328 0.000 1.109 314 D HN 0.639 nan 8.370 nan 0.000 0.496 315 T N 1.005 115.532 114.554 -0.044 0.000 2.955 315 T HA -0.038 4.314 4.350 0.004 0.000 0.251 315 T C 1.864 176.336 174.700 -0.380 0.000 1.002 315 T CA -0.234 61.672 62.100 -0.323 0.000 0.970 315 T CB 0.078 68.696 68.868 -0.418 0.000 1.091 315 T HN 0.251 nan 8.240 nan 0.000 0.495 316 L N 3.343 124.428 121.223 -0.230 0.000 2.127 316 L HA -0.131 4.212 4.340 0.004 0.000 0.211 316 L C 2.543 179.185 176.870 -0.380 0.000 1.089 316 L CA 1.994 56.701 54.840 -0.222 0.000 0.757 316 L CB -0.994 41.011 42.059 -0.090 0.000 0.899 316 L HN 0.602 nan 8.230 nan 0.000 0.434 317 H N -1.122 117.544 119.070 -0.673 0.000 2.518 317 H HA -0.150 4.408 4.556 0.004 0.000 0.292 317 H C 1.945 176.933 175.328 -0.565 0.000 1.068 317 H CA 1.513 56.852 56.048 -1.181 0.000 1.275 317 H CB -0.724 28.348 29.762 -1.150 0.000 1.375 317 H HN 0.460 nan 8.280 nan 0.000 0.563 318 L N 0.510 121.152 121.223 -0.968 0.000 2.201 318 L HA -0.100 4.242 4.340 0.004 0.000 0.212 318 L C 1.876 178.543 176.870 -0.339 0.000 1.105 318 L CA 1.002 55.459 54.840 -0.639 0.000 0.775 318 L CB -0.227 41.476 42.059 -0.593 0.000 0.913 318 L HN 0.068 nan 8.230 nan 0.000 0.440 319 K N 0.021 120.250 120.400 -0.286 0.000 2.522 319 K HA 0.110 4.433 4.320 0.004 0.000 0.194 319 K C 0.633 177.177 176.600 -0.094 0.000 1.026 319 K CA 0.080 56.273 56.287 -0.156 0.000 1.119 319 K CB 0.048 32.476 32.500 -0.119 0.000 0.856 319 K HN 0.047 nan 8.250 nan 0.000 0.513 320 S N 1.122 116.750 115.700 -0.119 0.000 2.499 320 S HA 0.140 4.612 4.470 0.004 0.000 0.275 320 S C 1.184 175.773 174.600 -0.019 0.000 1.257 320 S CA -0.215 57.971 58.200 -0.025 0.000 1.050 320 S CB 0.694 63.885 63.200 -0.015 0.000 0.937 320 S HN 0.453 nan 8.310 nan 0.000 0.490 321 T N 3.861 118.419 114.554 0.007 0.000 3.087 321 T HA 0.308 4.660 4.350 0.004 0.000 0.237 321 T C 0.945 175.652 174.700 0.012 0.000 0.990 321 T CA -0.257 61.845 62.100 0.002 0.000 1.160 321 T CB -0.650 68.220 68.868 0.003 0.000 0.923 321 T HN 0.516 nan 8.240 nan 0.000 0.442 322 L N 2.077 123.312 121.223 0.019 0.000 2.492 322 L HA 0.226 4.569 4.340 0.004 0.000 0.280 322 L C 0.571 177.456 176.870 0.024 0.000 1.240 322 L CA -0.007 54.843 54.840 0.016 0.000 0.831 322 L CB 0.048 42.113 42.059 0.010 0.000 1.100 322 L HN 0.380 nan 8.230 nan 0.000 0.505 323 E N -0.350 119.861 120.200 0.018 0.000 2.318 323 E HA 0.111 4.464 4.350 0.004 0.000 0.265 323 E C 0.586 177.201 176.600 0.025 0.000 1.069 323 E CA 0.125 56.538 56.400 0.021 0.000 0.893 323 E CB 1.281 30.989 29.700 0.014 0.000 1.076 323 E HN 0.730 nan 8.360 nan 0.000 0.414 324 T N -1.794 112.779 114.554 0.031 0.000 3.033 324 T HA 0.237 4.589 4.350 0.004 0.000 0.248 324 T C 1.348 176.064 174.700 0.027 0.000 1.040 324 T CA 0.534 62.654 62.100 0.033 0.000 1.133 324 T CB 0.260 69.156 68.868 0.047 0.000 0.895 324 T HN 0.738 nan 8.240 nan 0.000 0.465 325 G N 0.228 109.043 108.800 0.024 0.000 2.284 325 G HA2 -0.161 3.802 3.960 0.004 0.000 0.201 325 G HA3 -0.161 3.802 3.960 0.004 0.000 0.201 325 G C 0.262 175.177 174.900 0.024 0.000 0.998 325 G CA -0.253 44.862 45.100 0.025 0.000 0.651 325 G HN 0.752 nan 8.290 nan 0.000 0.489 326 C N 1.533 120.847 119.300 0.023 0.000 2.347 326 C HA 0.947 5.410 4.460 0.004 0.000 0.366 326 C C 0.987 175.978 174.990 0.001 0.000 1.241 326 C CA 0.568 59.597 59.018 0.018 0.000 2.360 326 C CB 0.983 28.736 27.740 0.022 0.000 2.290 326 C HN 1.007 nan 8.230 nan 0.000 0.587 327 T N -1.852 112.696 114.554 -0.010 0.000 2.778 327 T HA 0.389 4.742 4.350 0.004 0.000 0.293 327 T C 0.171 174.827 174.700 -0.072 0.000 1.144 327 T CA -0.444 61.623 62.100 -0.055 0.000 1.010 327 T CB 1.074 69.898 68.868 -0.073 0.000 1.325 327 T HN 0.456 nan 8.240 nan 0.000 0.515 328 E N -0.281 119.815 120.200 -0.173 0.000 2.268 328 E HA 0.003 4.355 4.350 0.004 0.000 0.195 328 E C 1.262 177.856 176.600 -0.010 0.000 0.995 328 E CA 1.366 57.682 56.400 -0.140 0.000 0.836 328 E CB -0.372 29.187 29.700 -0.236 0.000 0.763 328 E HN 0.803 nan 8.360 nan 0.000 0.491 329 H N -1.441 117.634 119.070 0.009 0.000 2.586 329 H HA 0.427 4.986 4.556 0.004 0.000 0.273 329 H C 0.076 175.408 175.328 0.007 0.000 0.997 329 H CA -0.317 55.735 56.048 0.007 0.000 1.177 329 H CB 1.243 31.009 29.762 0.007 0.000 1.471 329 H HN 0.003 nan 8.280 nan 0.000 0.538 330 I N 0.317 120.946 120.570 0.097 0.000 2.787 330 I HA 0.216 4.388 4.170 0.004 0.000 0.294 330 I C -1.550 174.589 176.117 0.037 0.000 1.365 330 I CA -0.939 60.399 61.300 0.063 0.000 1.029 330 I CB 2.073 40.110 38.000 0.062 0.000 1.313 330 I HN 0.074 nan 8.210 nan 0.000 0.431 331 C N 7.656 126.975 119.300 0.031 0.000 2.322 331 C HA 0.577 5.040 4.460 0.004 0.000 0.324 331 C C 0.625 175.633 174.990 0.031 0.000 1.284 331 C CA -0.503 58.530 59.018 0.025 0.000 1.606 331 C CB 0.732 28.480 27.740 0.013 0.000 2.251 331 C HN 0.816 nan 8.230 nan 0.000 0.502 332 M N 4.818 124.440 119.600 0.037 0.000 2.673 332 M HA 0.198 4.680 4.480 0.004 0.000 0.334 332 M C 1.759 178.094 176.300 0.059 0.000 1.211 332 M CA 0.027 55.355 55.300 0.046 0.000 0.962 332 M CB 0.098 32.724 32.600 0.044 0.000 1.343 332 M HN 1.000 nan 8.290 nan 0.000 0.511 333 G N 1.285 110.119 108.800 0.057 0.000 2.499 333 G HA2 -0.213 3.749 3.960 0.004 0.000 0.221 333 G HA3 -0.213 3.749 3.960 0.004 0.000 0.221 333 G C 1.398 176.369 174.900 0.118 0.000 1.109 333 G CA 1.500 46.647 45.100 0.078 0.000 0.749 333 G HN 0.585 nan 8.290 nan 0.000 0.568 334 S N -0.498 115.267 115.700 0.109 0.000 2.557 334 S HA 0.382 4.855 4.470 0.004 0.000 0.223 334 S C 0.562 175.247 174.600 0.142 0.000 0.969 334 S CA -0.639 57.645 58.200 0.141 0.000 0.927 334 S CB 0.178 63.443 63.200 0.109 0.000 0.806 334 S HN 0.009 nan 8.310 nan 0.000 0.489 335 I N 2.815 123.456 120.570 0.120 0.000 2.416 335 I HA 0.218 4.390 4.170 0.004 0.000 0.288 335 I C 1.641 177.845 176.117 0.146 0.000 1.051 335 I CA -0.115 61.251 61.300 0.110 0.000 1.375 335 I CB 0.407 38.455 38.000 0.080 0.000 1.407 335 I HN 0.292 nan 8.210 nan 0.000 0.516 336 M N 5.934 125.631 119.600 0.162 0.000 2.067 336 M HA -0.085 4.397 4.480 0.004 0.000 0.260 336 M C 0.413 176.813 176.300 0.167 0.000 1.069 336 M CA 1.855 57.280 55.300 0.209 0.000 1.117 336 M CB -0.114 32.593 32.600 0.178 0.000 1.334 336 M HN 0.393 nan 8.290 nan 0.000 0.407 337 L N 0.539 121.825 121.223 0.104 0.000 2.457 337 L HA 0.395 4.737 4.340 0.004 0.000 0.252 337 L C -2.243 174.677 176.870 0.083 0.000 1.132 337 L CA -1.698 53.208 54.840 0.111 0.000 0.938 337 L CB -0.101 41.974 42.059 0.026 0.000 1.246 337 L HN 0.003 nan 8.230 nan 0.000 0.476 349 R N 0.950 121.450 120.500 -0.001 0.000 2.577 349 R HA 0.709 5.052 4.340 0.004 0.000 0.269 349 R C -0.203 176.109 176.300 0.020 0.000 1.084 349 R CA -0.416 55.690 56.100 0.010 0.000 1.163 349 R CB 1.178 31.485 30.300 0.011 0.000 1.100 349 R HN 0.750 nan 8.270 nan 0.000 0.547 350 T N 1.407 115.977 114.554 0.026 0.000 2.902 350 T HA 0.171 4.524 4.350 0.004 0.000 0.283 350 T C 1.040 175.766 174.700 0.044 0.000 1.009 350 T CA -0.777 61.342 62.100 0.030 0.000 1.051 350 T CB 1.602 70.485 68.868 0.025 0.000 0.999 350 T HN 0.423 nan 8.240 nan 0.000 0.474 351 K N 1.145 121.572 120.400 0.045 0.000 2.127 351 K HA -0.225 4.097 4.320 0.004 0.000 0.208 351 K C 1.690 178.329 176.600 0.066 0.000 1.047 351 K CA 1.799 58.121 56.287 0.059 0.000 0.927 351 K CB -0.122 32.401 32.500 0.038 0.000 0.716 351 K HN 0.585 nan 8.250 nan 0.000 0.450 352 D N 1.307 121.735 120.400 0.046 0.000 2.158 352 D HA -0.196 4.446 4.640 0.004 0.000 0.197 352 D C 1.965 178.300 176.300 0.059 0.000 0.995 352 D CA 1.576 55.603 54.000 0.045 0.000 0.846 352 D CB 0.137 40.955 40.800 0.029 0.000 0.941 352 D HN 0.399 nan 8.370 nan 0.000 0.456 353 Q N -1.066 118.767 119.800 0.055 0.000 2.378 353 Q HA 0.042 4.384 4.340 0.004 0.000 0.216 353 Q C 2.061 178.099 176.000 0.063 0.000 0.892 353 Q CA -0.098 55.736 55.803 0.052 0.000 0.931 353 Q CB -0.175 28.583 28.738 0.035 0.000 1.086 353 Q HN 0.288 nan 8.270 nan 0.000 0.528 354 L N 0.745 122.017 121.223 0.082 0.000 1.988 354 L HA -0.013 4.329 4.340 0.004 0.000 0.207 354 L C 2.176 179.096 176.870 0.084 0.000 1.071 354 L CA 1.604 56.501 54.840 0.096 0.000 0.744 354 L CB -0.850 41.284 42.059 0.126 0.000 0.893 354 L HN 0.163 nan 8.230 nan 0.000 0.433 355 F N 1.635 121.575 119.950 -0.017 0.000 2.154 355 F HA -0.135 4.395 4.527 0.004 0.000 0.301 355 F C -0.575 175.210 175.800 -0.025 0.000 1.087 355 F CA 1.854 59.819 58.000 -0.057 0.000 1.274 355 F CB -1.459 37.505 39.000 -0.061 0.000 1.009 355 F HN 0.211 nan 8.300 nan 0.000 0.485 356 P HA -0.174 nan 4.420 nan 0.000 0.217 356 P C 2.082 179.330 177.300 -0.086 0.000 1.150 356 P CA 1.622 64.701 63.100 -0.036 0.000 0.832 356 P CB -0.208 31.523 31.700 0.051 0.000 0.787 357 L N -0.616 120.582 121.223 -0.041 0.000 2.093 357 L HA -0.102 4.241 4.340 0.004 0.000 0.208 357 L C 2.785 179.657 176.870 0.004 0.000 1.085 357 L CA 1.482 56.322 54.840 0.001 0.000 0.755 357 L CB -1.130 40.946 42.059 0.028 0.000 0.904 357 L HN -0.050 nan 8.230 nan 0.000 0.435 358 A N 0.225 122.979 122.820 -0.110 0.000 1.898 358 A HA -0.238 4.085 4.320 0.004 0.000 0.216 358 A C 2.392 179.857 177.584 -0.199 0.000 1.181 358 A CA 1.848 53.799 52.037 -0.145 0.000 0.620 358 A CB -0.385 18.290 19.000 -0.540 0.000 0.819 358 A HN 0.313 nan 8.150 nan 0.000 0.442 359 K N 0.046 120.163 120.400 -0.471 0.000 2.026 359 K HA -0.196 4.126 4.320 0.004 0.000 0.208 359 K C 1.886 178.446 176.600 -0.066 0.000 1.048 359 K CA 1.691 57.770 56.287 -0.346 0.000 0.929 359 K CB -0.232 32.013 32.500 -0.425 0.000 0.713 359 K HN 0.624 nan 8.250 nan 0.000 0.439 360 E N -0.109 120.078 120.200 -0.022 0.000 2.070 360 E HA -0.239 4.114 4.350 0.004 0.000 0.197 360 E C 1.939 178.593 176.600 0.092 0.000 1.004 360 E CA 1.543 57.972 56.400 0.048 0.000 0.805 360 E CB -0.337 29.396 29.700 0.055 0.000 0.744 360 E HN 0.332 nan 8.360 nan 0.000 0.451 361 F N 1.734 121.694 119.950 0.017 0.000 2.075 361 F HA -0.173 4.356 4.527 0.004 0.000 0.297 361 F C 2.042 177.900 175.800 0.096 0.000 1.113 361 F CA 1.381 59.422 58.000 0.068 0.000 1.218 361 F CB -0.353 38.696 39.000 0.082 0.000 0.984 361 F HN -0.111 nan 8.300 nan 0.000 0.472 362 L N 0.010 121.158 121.223 -0.126 0.000 2.079 362 L HA -0.237 4.105 4.340 0.004 0.000 0.210 362 L C 2.172 179.019 176.870 -0.038 0.000 1.081 362 L CA 1.452 56.239 54.840 -0.087 0.000 0.752 362 L CB -0.874 41.256 42.059 0.120 0.000 0.896 362 L HN 0.123 nan 8.230 nan 0.000 0.433 363 D N -0.285 120.138 120.400 0.037 0.000 2.117 363 D HA -0.187 4.456 4.640 0.004 0.000 0.197 363 D C 2.329 178.638 176.300 0.015 0.000 0.987 363 D CA 1.125 55.215 54.000 0.149 0.000 0.829 363 D CB -0.101 40.865 40.800 0.276 0.000 0.961 363 D HN 0.380 nan 8.370 nan 0.000 0.460 364 Q N -0.793 118.947 119.800 -0.099 0.000 2.050 364 Q HA -0.186 4.157 4.340 0.004 0.000 0.202 364 Q C 2.060 177.843 176.000 -0.361 0.000 0.980 364 Q CA 1.112 56.824 55.803 -0.152 0.000 0.840 364 Q CB -0.263 28.436 28.738 -0.065 0.000 0.898 364 Q HN 0.377 nan 8.270 nan 0.000 0.424 365 Y N 0.030 119.853 120.300 -0.796 0.000 2.097 365 Y HA -0.313 4.239 4.550 0.004 0.000 0.282 365 Y C 1.728 177.130 175.900 -0.829 0.000 1.152 365 Y CA 1.646 59.002 58.100 -1.240 0.000 1.136 365 Y CB -0.504 37.177 38.460 -1.298 0.000 0.975 365 Y HN 0.100 nan 8.280 nan 0.000 0.498 366 Y N -0.201 119.673 120.300 -0.709 0.000 2.274 366 Y HA -0.205 4.347 4.550 0.004 0.000 0.290 366 Y C 2.763 178.414 175.900 -0.415 0.000 1.145 366 Y CA 1.710 59.402 58.100 -0.680 0.000 1.203 366 Y CB -0.436 37.501 38.460 -0.873 0.000 0.984 366 Y HN 0.115 nan 8.280 nan 0.000 0.533 367 S N -0.712 114.899 115.700 -0.147 0.000 2.368 367 S HA -0.207 4.266 4.470 0.004 0.000 0.224 367 S C 2.275 176.762 174.600 -0.189 0.000 1.029 367 S CA 1.286 59.433 58.200 -0.089 0.000 0.988 367 S CB -0.610 62.510 63.200 -0.132 0.000 0.838 367 S HN 0.642 nan 8.310 nan 0.000 0.462 368 S N 2.742 118.258 115.700 -0.305 0.000 2.400 368 S HA -0.095 4.377 4.470 0.004 0.000 0.232 368 S C 1.700 176.138 174.600 -0.269 0.000 1.025 368 S CA 1.269 59.327 58.200 -0.238 0.000 0.993 368 S CB -0.886 62.175 63.200 -0.232 0.000 0.808 368 S HN 0.732 nan 8.310 nan 0.000 0.478 369 I N -3.048 117.246 120.570 -0.461 0.000 3.812 369 I HA 0.353 4.526 4.170 0.004 0.000 0.320 369 I C -0.256 175.735 176.117 -0.210 0.000 1.276 369 I CA -0.358 60.718 61.300 -0.375 0.000 1.164 369 I CB -0.225 37.417 38.000 -0.597 0.000 1.009 369 I HN -0.092 nan 8.210 nan 0.000 0.431 370 K N 2.223 122.533 120.400 -0.151 0.000 3.125 370 K HA -0.136 4.186 4.320 0.004 0.000 0.268 370 K C -0.086 176.506 176.600 -0.012 0.000 1.078 370 K CA 0.438 56.691 56.287 -0.057 0.000 0.775 370 K CB -1.570 30.904 32.500 -0.045 0.000 1.253 370 K HN 0.563 nan 8.250 nan 0.000 0.486 371 R N -0.274 120.234 120.500 0.014 0.000 2.642 371 R HA 0.176 4.518 4.340 0.004 0.000 0.435 371 R C 0.041 176.436 176.300 0.160 0.000 1.046 371 R CA -0.496 55.661 56.100 0.096 0.000 1.103 371 R CB -0.038 30.347 30.300 0.142 0.000 1.425 371 R HN 0.140 nan 8.270 nan 0.000 0.586 372 F N 1.310 121.271 119.950 0.020 0.000 2.578 372 F HA 0.260 4.789 4.527 0.004 0.000 0.376 372 F C 1.475 177.361 175.800 0.144 0.000 1.085 372 F CA 1.885 59.932 58.000 0.078 0.000 1.260 372 F CB 0.699 39.709 39.000 0.017 0.000 1.095 372 F HN 0.548 nan 8.300 nan 0.000 0.573 373 G N 2.993 111.579 108.800 -0.357 0.000 2.205 373 G HA2 -0.313 3.649 3.960 0.004 0.000 0.261 373 G HA3 -0.313 3.649 3.960 0.004 0.000 0.261 373 G C 0.432 175.228 174.900 -0.174 0.000 0.980 373 G CA 0.350 45.249 45.100 -0.335 0.000 0.632 373 G HN 1.194 nan 8.290 nan 0.000 0.533 374 S N -0.235 115.418 115.700 -0.078 0.000 2.598 374 S HA 0.359 4.832 4.470 0.004 0.000 0.256 374 S C 1.397 175.932 174.600 -0.109 0.000 1.350 374 S CA 0.845 59.014 58.200 -0.052 0.000 0.984 374 S CB 1.359 64.569 63.200 0.016 0.000 0.930 374 S HN 0.592 nan 8.310 nan 0.000 0.577 375 K N 0.494 120.850 120.400 -0.073 0.000 2.097 375 K HA -0.050 4.272 4.320 0.004 0.000 0.205 375 K C 2.286 178.831 176.600 -0.093 0.000 1.050 375 K CA 1.081 57.317 56.287 -0.085 0.000 0.938 375 K CB -0.886 31.585 32.500 -0.048 0.000 0.718 375 K HN 0.742 nan 8.250 nan 0.000 0.442 376 A N 0.760 123.552 122.820 -0.046 0.000 1.908 376 A HA -0.251 4.071 4.320 0.004 0.000 0.218 376 A C 2.048 179.517 177.584 -0.192 0.000 1.181 376 A CA 1.874 53.907 52.037 -0.008 0.000 0.627 376 A CB -0.993 18.090 19.000 0.138 0.000 0.818 376 A HN 0.647 nan 8.150 nan 0.000 0.445 377 H N -1.424 117.278 119.070 -0.613 0.000 2.293 377 H HA -0.109 4.449 4.556 0.004 0.000 0.300 377 H C 2.059 177.017 175.328 -0.616 0.000 1.082 377 H CA 1.471 56.798 56.048 -1.203 0.000 1.308 377 H CB -0.069 29.075 29.762 -1.030 0.000 1.375 377 H HN 0.330 nan 8.280 nan 0.000 0.495 378 M N 0.847 120.182 119.600 -0.442 0.000 2.117 378 M HA -0.144 4.338 4.480 0.004 0.000 0.262 378 M C 1.638 177.818 176.300 -0.201 0.000 1.065 378 M CA 1.100 56.178 55.300 -0.370 0.000 1.114 378 M CB -0.746 31.679 32.600 -0.292 0.000 1.361 378 M HN 0.327 nan 8.290 nan 0.000 0.408 379 D N -0.135 120.178 120.400 -0.144 0.000 2.117 379 D HA -0.154 4.488 4.640 0.004 0.000 0.197 379 D C 2.103 178.383 176.300 -0.033 0.000 0.987 379 D CA 1.114 55.072 54.000 -0.069 0.000 0.829 379 D CB -0.252 40.526 40.800 -0.037 0.000 0.961 379 D HN 0.142 nan 8.370 nan 0.000 0.460 380 R N 0.681 121.160 120.500 -0.036 0.000 2.073 380 R HA -0.010 4.333 4.340 0.004 0.000 0.234 380 R C 2.301 178.630 176.300 0.048 0.000 1.134 380 R CA 0.957 57.085 56.100 0.046 0.000 0.952 380 R CB -0.830 29.544 30.300 0.124 0.000 0.850 380 R HN 0.183 nan 8.270 nan 0.000 0.433 381 L N 0.202 121.426 121.223 0.003 0.000 2.012 381 L HA -0.163 4.179 4.340 0.004 0.000 0.210 381 L C 2.447 179.403 176.870 0.144 0.000 1.073 381 L CA 1.752 56.639 54.840 0.078 0.000 0.748 381 L CB -0.561 41.505 42.059 0.012 0.000 0.891 381 L HN 0.235 nan 8.230 nan 0.000 0.431 382 E N 0.493 120.710 120.200 0.028 0.000 2.051 382 E HA -0.275 4.077 4.350 0.004 0.000 0.192 382 E C 2.018 178.625 176.600 0.011 0.000 0.991 382 E CA 1.606 58.000 56.400 -0.009 0.000 0.799 382 E CB -0.065 29.609 29.700 -0.043 0.000 0.748 382 E HN 0.401 nan 8.360 nan 0.000 0.449 383 E N -0.591 119.627 120.200 0.030 0.000 2.058 383 E HA -0.175 4.177 4.350 0.004 0.000 0.194 383 E C 2.005 178.644 176.600 0.066 0.000 0.997 383 E CA 1.670 58.097 56.400 0.045 0.000 0.801 383 E CB 0.036 29.772 29.700 0.060 0.000 0.746 383 E HN 0.186 nan 8.360 nan 0.000 0.450 384 V N 1.458 121.424 119.914 0.087 0.000 2.307 384 V HA -0.270 3.853 4.120 0.004 0.000 0.245 384 V C 2.319 178.481 176.094 0.112 0.000 1.045 384 V CA 2.083 64.416 62.300 0.056 0.000 1.024 384 V CB -0.934 30.825 31.823 -0.107 0.000 0.651 384 V HN 0.425 nan 8.190 nan 0.000 0.449 385 N N 0.172 118.995 118.700 0.204 0.000 2.018 385 N HA -0.278 4.465 4.740 0.004 0.000 0.196 385 N C 1.943 177.390 175.510 -0.106 0.000 1.043 385 N CA 1.814 54.795 53.050 -0.116 0.000 0.856 385 N CB -0.059 38.160 38.487 -0.447 0.000 1.042 385 N HN 0.489 nan 8.380 nan 0.000 0.423 386 K N 0.636 120.999 120.400 -0.061 0.000 2.032 386 K HA -0.209 4.114 4.320 0.004 0.000 0.209 386 K C 2.064 178.663 176.600 -0.001 0.000 1.048 386 K CA 1.443 57.705 56.287 -0.041 0.000 0.927 386 K CB -0.236 32.250 32.500 -0.024 0.000 0.712 386 K HN 0.333 nan 8.250 nan 0.000 0.441 387 E N 1.032 121.255 120.200 0.038 0.000 2.085 387 E HA -0.208 4.144 4.350 0.004 0.000 0.194 387 E C 1.984 178.633 176.600 0.082 0.000 0.994 387 E CA 1.094 57.537 56.400 0.072 0.000 0.801 387 E CB -0.002 29.771 29.700 0.122 0.000 0.743 387 E HN 0.248 nan 8.360 nan 0.000 0.453 388 I N 0.515 121.137 120.570 0.087 0.000 2.090 388 I HA -0.267 3.906 4.170 0.004 0.000 0.236 388 I C 2.632 178.777 176.117 0.047 0.000 1.064 388 I CA 1.582 62.940 61.300 0.097 0.000 1.324 388 I CB -0.356 37.716 38.000 0.119 0.000 1.044 388 I HN 0.191 nan 8.210 nan 0.000 0.399 389 E N 0.502 120.704 120.200 0.003 0.000 2.130 389 E HA -0.281 4.072 4.350 0.004 0.000 0.196 389 E C 2.199 178.798 176.600 -0.002 0.000 0.998 389 E CA 1.873 58.263 56.400 -0.017 0.000 0.806 389 E CB -0.054 29.612 29.700 -0.058 0.000 0.738 389 E HN 0.345 nan 8.360 nan 0.000 0.459 390 S N -1.356 114.348 115.700 0.006 0.000 2.357 390 S HA -0.101 4.371 4.470 0.004 0.000 0.221 390 S C 1.948 176.560 174.600 0.020 0.000 1.031 390 S CA 1.768 59.974 58.200 0.011 0.000 0.982 390 S CB -0.259 62.950 63.200 0.014 0.000 0.853 390 S HN 0.518 nan 8.310 nan 0.000 0.458 391 T N -3.331 111.244 114.554 0.035 0.000 3.040 391 T HA 0.412 4.764 4.350 0.004 0.000 0.266 391 T C 0.680 175.403 174.700 0.039 0.000 1.005 391 T CA 0.772 62.893 62.100 0.035 0.000 0.906 391 T CB 0.126 69.019 68.868 0.043 0.000 1.082 391 T HN 0.273 nan 8.240 nan 0.000 0.531 392 S N -0.521 115.208 115.700 0.047 0.000 2.857 392 S HA -0.153 4.319 4.470 0.004 0.000 0.268 392 S C 0.324 174.971 174.600 0.079 0.000 1.297 392 S CA 1.502 59.733 58.200 0.052 0.000 1.280 392 S CB -1.895 61.325 63.200 0.032 0.000 1.562 392 S HN 0.997 nan 8.310 nan 0.000 0.661 393 T N -0.942 113.676 114.554 0.107 0.000 2.612 393 T HA 0.708 5.060 4.350 0.004 0.000 0.296 393 T C -2.022 172.841 174.700 0.272 0.000 1.148 393 T CA 0.047 62.240 62.100 0.156 0.000 1.077 393 T CB 1.467 70.364 68.868 0.047 0.000 1.591 393 T HN 0.776 nan 8.240 nan 0.000 0.479 394 Y N -0.588 119.720 120.300 0.013 0.000 2.677 394 Y HA 0.758 5.310 4.550 0.004 0.000 0.334 394 Y C -1.679 174.234 175.900 0.021 0.000 1.196 394 Y CA -1.254 56.864 58.100 0.031 0.000 1.059 394 Y CB 0.960 39.456 38.460 0.061 0.000 1.315 394 Y HN 0.373 nan 8.280 nan 0.000 0.455 395 Q N 2.685 122.496 119.800 0.018 0.000 2.282 395 Q HA 0.487 4.829 4.340 0.004 0.000 0.260 395 Q C -0.847 175.143 176.000 -0.016 0.000 0.964 395 Q CA -0.792 54.966 55.803 -0.075 0.000 0.880 395 Q CB 2.772 31.516 28.738 0.010 0.000 1.286 395 Q HN 0.805 nan 8.270 nan 0.000 0.445 396 L N 2.021 123.193 121.223 -0.084 0.000 2.417 396 L HA 0.239 4.581 4.340 0.004 0.000 0.268 396 L C 0.806 177.687 176.870 0.019 0.000 1.158 396 L CA -0.426 54.417 54.840 0.005 0.000 0.819 396 L CB 0.393 42.428 42.059 -0.039 0.000 1.112 396 L HN 0.213 nan 8.230 nan 0.000 0.458 397 K N 1.325 121.741 120.400 0.026 0.000 2.168 397 K HA 0.062 4.385 4.320 0.004 0.000 0.258 397 K C 0.428 177.006 176.600 -0.037 0.000 1.010 397 K CA -0.384 55.903 56.287 0.001 0.000 0.929 397 K CB 0.762 33.261 32.500 -0.003 0.000 0.998 397 K HN 0.443 nan 8.250 nan 0.000 0.479 398 D N 0.657 121.039 120.400 -0.029 0.000 2.133 398 D HA -0.165 4.477 4.640 0.004 0.000 0.195 398 D C 1.667 177.941 176.300 -0.043 0.000 0.997 398 D CA 2.120 56.095 54.000 -0.041 0.000 0.840 398 D CB -0.229 40.556 40.800 -0.024 0.000 0.947 398 D HN 0.735 nan 8.370 nan 0.000 0.452 399 T N -1.114 113.417 114.554 -0.038 0.000 2.746 399 T HA -0.141 4.211 4.350 0.004 0.000 0.267 399 T C 1.797 176.440 174.700 -0.095 0.000 1.039 399 T CA 1.185 63.275 62.100 -0.017 0.000 1.142 399 T CB -0.400 68.486 68.868 0.031 0.000 0.866 399 T HN 0.221 nan 8.240 nan 0.000 0.444 400 E N 0.809 120.848 120.200 -0.268 0.000 2.106 400 E HA 0.037 4.389 4.350 0.004 0.000 0.192 400 E C 2.080 178.721 176.600 0.068 0.000 0.984 400 E CA 0.758 56.994 56.400 -0.274 0.000 0.806 400 E CB -0.281 29.311 29.700 -0.181 0.000 0.750 400 E HN 0.310 nan 8.360 nan 0.000 0.458 401 L N 1.039 122.241 121.223 -0.034 0.000 2.017 401 L HA -0.161 4.181 4.340 0.004 0.000 0.208 401 L C 2.048 178.883 176.870 -0.058 0.000 1.073 401 L CA 1.539 56.312 54.840 -0.111 0.000 0.745 401 L CB -0.170 41.777 42.059 -0.187 0.000 0.894 401 L HN 0.108 nan 8.230 nan 0.000 0.432 402 I N -1.720 118.847 120.570 -0.004 0.000 2.179 402 I HA -0.345 3.828 4.170 0.004 0.000 0.242 402 I C 2.398 178.607 176.117 0.154 0.000 1.088 402 I CA 1.748 63.069 61.300 0.034 0.000 1.357 402 I CB -0.552 37.469 38.000 0.035 0.000 1.051 402 I HN 0.353 nan 8.210 nan 0.000 0.409 403 Y N 1.774 122.156 120.300 0.137 0.000 2.145 403 Y HA -0.199 4.353 4.550 0.004 0.000 0.286 403 Y C 2.399 178.502 175.900 0.339 0.000 1.145 403 Y CA 1.678 59.950 58.100 0.286 0.000 1.148 403 Y CB -0.829 37.810 38.460 0.299 0.000 0.981 403 Y HN 0.080 nan 8.280 nan 0.000 0.507 404 G N -0.043 108.940 108.800 0.305 0.000 2.421 404 G HA2 -0.288 3.674 3.960 0.004 0.000 0.216 404 G HA3 -0.288 3.674 3.960 0.004 0.000 0.216 404 G C 1.829 176.696 174.900 -0.055 0.000 1.171 404 G CA 1.173 46.345 45.100 0.119 0.000 0.775 404 G HN 0.634 nan 8.290 nan 0.000 0.543 405 A N 0.844 123.622 122.820 -0.070 0.000 1.877 405 A HA -0.036 4.286 4.320 0.004 0.000 0.216 405 A C 2.312 179.931 177.584 0.058 0.000 1.186 405 A CA 2.068 54.058 52.037 -0.079 0.000 0.620 405 A CB -0.411 18.548 19.000 -0.069 0.000 0.822 405 A HN 0.384 nan 8.150 nan 0.000 0.443 406 K N -1.426 119.051 120.400 0.128 0.000 2.063 406 K HA -0.182 4.140 4.320 0.004 0.000 0.208 406 K C 1.933 178.589 176.600 0.094 0.000 1.048 406 K CA 1.797 58.237 56.287 0.255 0.000 0.928 406 K CB -0.306 32.374 32.500 0.301 0.000 0.713 406 K HN 0.652 nan 8.250 nan 0.000 0.442 407 H N -0.295 118.698 119.070 -0.129 0.000 2.462 407 H HA 0.064 4.622 4.556 0.004 0.000 0.292 407 H C 1.826 177.021 175.328 -0.222 0.000 1.049 407 H CA 1.059 56.917 56.048 -0.318 0.000 1.334 407 H CB 0.012 29.490 29.762 -0.474 0.000 1.404 407 H HN 0.250 nan 8.280 nan 0.000 0.544 408 A N 0.252 123.000 122.820 -0.121 0.000 1.930 408 A HA -0.188 4.134 4.320 0.004 0.000 0.217 408 A C 2.000 179.619 177.584 0.059 0.000 1.175 408 A CA 1.331 53.211 52.037 -0.261 0.000 0.627 408 A CB -0.833 17.659 19.000 -0.847 0.000 0.815 408 A HN 0.587 nan 8.150 nan 0.000 0.443 409 W N 0.926 122.231 121.300 0.009 0.000 2.379 409 W HA -0.076 4.586 4.660 0.004 0.000 0.307 409 W C 2.303 178.756 176.519 -0.111 0.000 1.200 409 W CA 1.351 58.719 57.345 0.038 0.000 1.297 409 W CB -0.665 28.813 29.460 0.031 0.000 1.140 409 W HN 0.358 nan 8.180 nan 0.000 0.507 410 R N 0.334 120.695 120.500 -0.231 0.000 2.127 410 R HA -0.182 4.161 4.340 0.004 0.000 0.238 410 R C 1.482 177.567 176.300 -0.359 0.000 1.134 410 R CA 1.808 57.508 56.100 -0.668 0.000 0.975 410 R CB -0.474 28.965 30.300 -1.435 0.000 0.865 410 R HN 0.070 nan 8.270 nan 0.000 0.447 411 N N 0.127 118.698 118.700 -0.214 0.000 2.398 411 N HA 0.032 4.775 4.740 0.004 0.000 0.188 411 N C -0.486 174.978 175.510 -0.076 0.000 1.122 411 N CA 0.554 53.518 53.050 -0.143 0.000 0.866 411 N CB 0.643 39.061 38.487 -0.116 0.000 0.970 411 N HN 0.149 nan 8.380 nan 0.000 0.462 412 A N 1.075 123.901 122.820 0.011 0.000 2.545 412 A HA 0.178 4.501 4.320 0.004 0.000 0.297 412 A C 1.428 179.006 177.584 -0.011 0.000 1.340 412 A CA -0.222 51.830 52.037 0.026 0.000 1.016 412 A CB -0.174 18.898 19.000 0.121 0.000 1.122 412 A HN 0.277 nan 8.150 nan 0.000 0.537 413 S N 2.833 118.486 115.700 -0.079 0.000 2.442 413 S HA -0.177 4.295 4.470 0.004 0.000 0.236 413 S C 1.494 176.061 174.600 -0.055 0.000 1.007 413 S CA 1.182 59.339 58.200 -0.071 0.000 0.965 413 S CB -0.224 62.899 63.200 -0.127 0.000 0.773 413 S HN 0.765 nan 8.310 nan 0.000 0.504 414 R N -0.332 120.101 120.500 -0.111 0.000 2.310 414 R HA 0.253 4.595 4.340 0.004 0.000 0.202 414 R C 0.273 176.606 176.300 0.056 0.000 0.933 414 R CA 0.073 56.136 56.100 -0.062 0.000 1.054 414 R CB -0.232 29.825 30.300 -0.404 0.000 0.985 414 R HN 0.429 nan 8.270 nan 0.000 0.489 415 C N 0.591 119.908 119.300 0.028 0.000 2.303 415 C HA 0.221 4.683 4.460 0.004 0.000 0.341 415 C C 1.851 176.838 174.990 -0.005 0.000 1.244 415 C CA -0.653 58.407 59.018 0.070 0.000 1.765 415 C CB 0.578 28.422 27.740 0.173 0.000 2.379 415 C HN 0.268 nan 8.230 nan 0.000 0.530 416 V N 6.018 125.880 119.914 -0.087 0.000 3.541 416 V HA 0.212 4.334 4.120 0.004 0.000 0.267 416 V C 1.784 177.939 176.094 0.100 0.000 1.213 416 V CA 2.011 64.174 62.300 -0.229 0.000 1.149 416 V CB -0.073 31.607 31.823 -0.238 0.000 0.822 416 V HN 1.078 nan 8.190 nan 0.000 0.462 417 G N -0.651 108.226 108.800 0.128 0.000 3.371 417 G HA2 0.037 3.999 3.960 0.004 0.000 0.248 417 G HA3 0.037 3.999 3.960 0.004 0.000 0.248 417 G C 1.244 176.196 174.900 0.087 0.000 1.161 417 G CA -0.330 44.851 45.100 0.135 0.000 0.796 417 G HN 0.433 nan 8.290 nan 0.000 0.539 418 R N -0.133 120.369 120.500 0.003 0.000 2.328 418 R HA 0.117 4.459 4.340 0.004 0.000 0.207 418 R C 1.984 177.787 176.300 -0.829 0.000 1.056 418 R CA 0.124 55.948 56.100 -0.459 0.000 1.016 418 R CB -0.178 29.941 30.300 -0.301 0.000 0.872 418 R HN 0.443 nan 8.270 nan 0.000 0.471 419 I N 0.998 121.197 120.570 -0.619 0.000 2.567 419 I HA -0.255 3.917 4.170 0.004 0.000 0.257 419 I C 1.240 177.181 176.117 -0.292 0.000 1.184 419 I CA 1.324 62.354 61.300 -0.450 0.000 1.451 419 I CB 0.166 38.124 38.000 -0.070 0.000 1.089 419 I HN 0.211 nan 8.210 nan 0.000 0.441 420 Q N 0.509 120.100 119.800 -0.348 0.000 2.360 420 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 420 Q C 1.614 177.160 176.000 -0.757 0.000 0.915 420 Q CA 0.347 55.946 55.803 -0.342 0.000 0.943 420 Q CB -0.214 28.500 28.738 -0.038 0.000 1.064 420 Q HN 0.784 nan 8.270 nan 0.000 0.511 421 W N 1.487 122.048 121.300 -1.231 0.000 2.308 421 W HA -0.250 4.412 4.660 0.004 0.000 0.301 421 W C 1.404 177.591 176.519 -0.553 0.000 1.220 421 W CA 1.615 58.117 57.345 -1.406 0.000 1.240 421 W CB -1.255 27.520 29.460 -1.142 0.000 1.142 421 W HN 0.173 nan 8.180 nan 0.000 0.521 422 S N 1.066 115.834 115.700 -1.553 0.000 2.474 422 S HA -0.098 4.374 4.470 0.004 0.000 0.235 422 S C 1.460 175.747 174.600 -0.521 0.000 0.997 422 S CA 1.131 58.545 58.200 -1.311 0.000 0.949 422 S CB -0.499 61.864 63.200 -1.396 0.000 0.766 422 S HN 0.388 nan 8.310 nan 0.000 0.517 423 K N 0.674 120.875 120.400 -0.331 0.000 2.417 423 K HA 0.336 4.659 4.320 0.004 0.000 0.196 423 K C -0.080 176.547 176.600 0.044 0.000 1.023 423 K CA -0.384 55.840 56.287 -0.104 0.000 1.122 423 K CB -0.039 32.436 32.500 -0.040 0.000 0.850 423 K HN 0.285 nan 8.250 nan 0.000 0.521 424 L N 2.096 123.396 121.223 0.128 0.000 2.540 424 L HA -0.050 4.292 4.340 0.004 0.000 0.276 424 L C -0.062 176.806 176.870 -0.003 0.000 1.212 424 L CA 0.483 55.442 54.840 0.197 0.000 0.893 424 L CB 0.360 42.619 42.059 0.334 0.000 1.138 424 L HN 0.071 nan 8.230 nan 0.000 0.491 425 Q N 3.909 123.654 119.800 -0.092 0.000 2.296 425 Q HA 0.459 4.801 4.340 0.004 0.000 0.257 425 Q C -1.457 174.204 176.000 -0.564 0.000 0.942 425 Q CA -0.293 55.300 55.803 -0.350 0.000 0.939 425 Q CB 1.153 29.642 28.738 -0.415 0.000 1.198 425 Q HN 0.522 nan 8.270 nan 0.000 0.429 426 V N 5.890 125.484 119.914 -0.533 0.000 2.370 426 V HA 0.442 4.564 4.120 0.004 0.000 0.283 426 V C -0.734 175.026 176.094 -0.556 0.000 1.023 426 V CA -0.570 61.459 62.300 -0.451 0.000 0.857 426 V CB 0.497 32.182 31.823 -0.231 0.000 0.985 426 V HN 0.647 nan 8.190 nan 0.000 0.443 427 F N 2.579 122.400 119.950 -0.215 0.000 2.404 427 F HA 0.396 4.926 4.527 0.004 0.000 0.354 427 F C 0.422 176.061 175.800 -0.270 0.000 1.122 427 F CA -1.178 56.694 58.000 -0.215 0.000 1.080 427 F CB 1.148 40.030 39.000 -0.197 0.000 1.131 427 F HN 0.428 nan 8.300 nan 0.000 0.471 428 D N 3.150 123.524 120.400 -0.044 0.000 2.393 428 D HA 0.388 5.031 4.640 0.004 0.000 0.232 428 D C 0.087 176.211 176.300 -0.293 0.000 1.192 428 D CA 0.043 53.936 54.000 -0.178 0.000 0.882 428 D CB 1.134 41.870 40.800 -0.106 0.000 1.038 428 D HN 0.607 nan 8.370 nan 0.000 0.499 429 A N 4.589 127.050 122.820 -0.599 0.000 2.713 429 A HA 0.167 4.490 4.320 0.004 0.000 0.296 429 A C 1.571 178.847 177.584 -0.514 0.000 1.255 429 A CA -0.399 51.016 52.037 -1.036 0.000 0.955 429 A CB -0.025 17.846 19.000 -1.881 0.000 1.149 429 A HN 0.541 nan 8.150 nan 0.000 0.538 430 R N 0.481 120.809 120.500 -0.287 0.000 2.316 430 R HA -0.078 4.264 4.340 0.004 0.000 0.202 430 R C 0.628 176.873 176.300 -0.091 0.000 1.029 430 R CA 1.205 57.206 56.100 -0.165 0.000 1.018 430 R CB 0.058 30.304 30.300 -0.090 0.000 0.888 430 R HN 0.669 nan 8.270 nan 0.000 0.471 431 D N -0.860 119.519 120.400 -0.034 0.000 2.339 431 D HA -0.052 4.590 4.640 0.004 0.000 0.217 431 D C 0.307 176.685 176.300 0.129 0.000 1.050 431 D CA -0.280 53.754 54.000 0.058 0.000 0.856 431 D CB -0.477 40.380 40.800 0.095 0.000 0.922 431 D HN -0.014 nan 8.370 nan 0.000 0.518 432 C N 1.384 120.757 119.300 0.121 0.000 2.644 432 C HA 0.457 4.919 4.460 0.004 0.000 0.417 432 C C 1.813 176.997 174.990 0.322 0.000 1.304 432 C CA 0.772 59.959 59.018 0.281 0.000 2.035 432 C CB -0.038 27.922 27.740 0.368 0.000 2.673 432 C HN 0.564 nan 8.230 nan 0.000 0.602 433 T N 0.373 115.148 114.554 0.368 0.000 2.986 433 T HA 0.264 4.616 4.350 0.004 0.000 0.264 433 T C 0.299 175.172 174.700 0.289 0.000 0.964 433 T CA 0.593 62.926 62.100 0.388 0.000 0.895 433 T CB -0.131 68.881 68.868 0.241 0.000 1.163 433 T HN 0.893 nan 8.240 nan 0.000 0.517 434 T N -1.761 112.948 114.554 0.259 0.000 2.883 434 T HA 0.806 5.159 4.350 0.004 0.000 0.296 434 T C 1.412 176.202 174.700 0.150 0.000 1.117 434 T CA -0.219 61.982 62.100 0.168 0.000 1.006 434 T CB 1.478 70.456 68.868 0.183 0.000 1.191 434 T HN 0.079 nan 8.240 nan 0.000 0.508 435 A N 0.148 123.038 122.820 0.117 0.000 1.933 435 A HA -0.053 4.269 4.320 0.004 0.000 0.218 435 A C 1.970 179.499 177.584 -0.091 0.000 1.175 435 A CA 1.840 53.916 52.037 0.065 0.000 0.628 435 A CB -1.423 17.699 19.000 0.204 0.000 0.814 435 A HN 0.996 nan 8.150 nan 0.000 0.444 436 H N -0.780 118.315 119.070 0.041 0.000 2.389 436 H HA 0.019 4.577 4.556 0.004 0.000 0.299 436 H C 2.365 177.676 175.328 -0.029 0.000 1.081 436 H CA 1.439 57.439 56.048 -0.081 0.000 1.345 436 H CB -0.316 29.524 29.762 0.129 0.000 1.393 436 H HN 0.478 nan 8.280 nan 0.000 0.520 437 G N -0.019 108.897 108.800 0.195 0.000 2.422 437 G HA2 -0.252 3.711 3.960 0.004 0.000 0.218 437 G HA3 -0.252 3.711 3.960 0.004 0.000 0.218 437 G C 1.603 176.676 174.900 0.288 0.000 1.146 437 G CA 0.926 46.161 45.100 0.225 0.000 0.769 437 G HN 0.293 nan 8.290 nan 0.000 0.547 438 M N -0.553 119.147 119.600 0.167 0.000 2.132 438 M HA 0.078 4.560 4.480 0.004 0.000 0.263 438 M C 2.293 178.650 176.300 0.095 0.000 1.065 438 M CA 1.132 56.484 55.300 0.088 0.000 1.122 438 M CB -0.368 32.034 32.600 -0.330 0.000 1.365 438 M HN 0.297 nan 8.290 nan 0.000 0.411 439 F N 1.387 121.141 119.950 -0.325 0.000 2.126 439 F HA -0.285 4.244 4.527 0.004 0.000 0.299 439 F C 2.092 177.799 175.800 -0.156 0.000 1.096 439 F CA 2.017 59.770 58.000 -0.410 0.000 1.255 439 F CB -0.276 38.110 39.000 -1.023 0.000 0.997 439 F HN 0.166 nan 8.300 nan 0.000 0.479 440 N N -0.511 118.085 118.700 -0.174 0.000 2.084 440 N HA -0.256 4.486 4.740 0.004 0.000 0.190 440 N C 1.807 177.175 175.510 -0.238 0.000 1.030 440 N CA 2.010 54.902 53.050 -0.263 0.000 0.849 440 N CB -0.704 37.697 38.487 -0.142 0.000 1.012 440 N HN 0.478 nan 8.380 nan 0.000 0.423 441 Y N 0.322 120.592 120.300 -0.050 0.000 2.224 441 Y HA -0.037 4.516 4.550 0.004 0.000 0.289 441 Y C 2.095 177.956 175.900 -0.065 0.000 1.146 441 Y CA 1.083 59.160 58.100 -0.037 0.000 1.182 441 Y CB -0.064 38.465 38.460 0.114 0.000 0.983 441 Y HN 0.128 nan 8.280 nan 0.000 0.524 442 I N -1.723 118.927 120.570 0.133 0.000 2.315 442 I HA -0.323 3.849 4.170 0.004 0.000 0.248 442 I C 2.207 178.246 176.117 -0.130 0.000 1.117 442 I CA 0.678 61.992 61.300 0.024 0.000 1.404 442 I CB -0.457 37.554 38.000 0.018 0.000 1.071 442 I HN 0.308 nan 8.210 nan 0.000 0.419 443 C N 0.831 119.932 119.300 -0.331 0.000 2.429 443 C HA -0.122 4.340 4.460 0.004 0.000 0.277 443 C C 2.625 177.513 174.990 -0.170 0.000 1.262 443 C CA 0.814 59.632 59.018 -0.333 0.000 1.733 443 C CB -1.343 26.074 27.740 -0.539 0.000 2.010 443 C HN 0.549 nan 8.230 nan 0.000 0.483 444 N N -0.042 118.547 118.700 -0.184 0.000 2.166 444 N HA -0.141 4.601 4.740 0.004 0.000 0.186 444 N C 1.448 176.882 175.510 -0.127 0.000 1.019 444 N CA 1.438 54.379 53.050 -0.183 0.000 0.856 444 N CB -0.825 37.483 38.487 -0.299 0.000 0.993 444 N HN 0.768 nan 8.380 nan 0.000 0.426 445 H N 0.281 119.224 119.070 -0.212 0.000 2.321 445 H HA -0.008 4.550 4.556 0.004 0.000 0.300 445 H C 1.830 177.210 175.328 0.087 0.000 1.087 445 H CA 1.464 57.475 56.048 -0.062 0.000 1.319 445 H CB 0.120 29.893 29.762 0.019 0.000 1.379 445 H HN -0.102 nan 8.280 nan 0.000 0.501 446 V N 1.042 121.104 119.914 0.246 0.000 2.332 446 V HA -0.257 3.865 4.120 0.004 0.000 0.248 446 V C 2.504 178.680 176.094 0.138 0.000 1.055 446 V CA 2.264 64.663 62.300 0.165 0.000 1.038 446 V CB -0.531 31.305 31.823 0.021 0.000 0.651 446 V HN 0.416 nan 8.190 nan 0.000 0.450 447 K N -0.995 119.456 120.400 0.085 0.000 2.057 447 K HA -0.223 4.099 4.320 0.004 0.000 0.206 447 K C 2.263 178.917 176.600 0.091 0.000 1.050 447 K CA 1.796 58.120 56.287 0.061 0.000 0.935 447 K CB -0.328 32.185 32.500 0.022 0.000 0.715 447 K HN 0.528 nan 8.250 nan 0.000 0.439 448 Y N 0.726 121.049 120.300 0.038 0.000 2.145 448 Y HA -0.198 4.355 4.550 0.004 0.000 0.286 448 Y C 1.958 177.935 175.900 0.128 0.000 1.145 448 Y CA 1.783 59.934 58.100 0.086 0.000 1.148 448 Y CB -0.461 38.078 38.460 0.131 0.000 0.981 448 Y HN 0.134 nan 8.280 nan 0.000 0.507 449 A N -0.791 122.153 122.820 0.207 0.000 1.930 449 A HA -0.143 4.179 4.320 0.004 0.000 0.217 449 A C 2.206 179.831 177.584 0.068 0.000 1.175 449 A CA 2.135 54.263 52.037 0.152 0.000 0.627 449 A CB -1.276 17.928 19.000 0.340 0.000 0.815 449 A HN 0.519 nan 8.150 nan 0.000 0.443 450 T N -0.161 114.440 114.554 0.079 0.000 2.777 450 T HA -0.108 4.244 4.350 0.004 0.000 0.266 450 T C 1.085 175.784 174.700 -0.001 0.000 1.040 450 T CA 1.250 63.386 62.100 0.061 0.000 1.141 450 T CB -0.413 68.493 68.868 0.063 0.000 0.868 450 T HN 0.627 nan 8.240 nan 0.000 0.444 451 N N 1.277 119.946 118.700 -0.052 0.000 2.707 451 N HA -0.227 4.516 4.740 0.004 0.000 0.253 451 N C -0.313 175.168 175.510 -0.049 0.000 0.998 451 N CA 0.684 53.682 53.050 -0.086 0.000 0.751 451 N CB -1.475 36.917 38.487 -0.158 0.000 0.920 451 N HN 0.581 nan 8.380 nan 0.000 0.539 452 K N -2.421 117.964 120.400 -0.026 0.000 3.020 452 K HA -0.239 4.084 4.320 0.004 0.000 0.266 452 K C 1.043 177.627 176.600 -0.027 0.000 1.067 452 K CA 1.005 57.278 56.287 -0.022 0.000 0.780 452 K CB -1.748 30.736 32.500 -0.026 0.000 1.220 452 K HN 0.910 nan 8.250 nan 0.000 0.483 453 G N 0.483 109.273 108.800 -0.016 0.000 2.238 453 G HA2 -0.319 3.643 3.960 0.004 0.000 0.217 453 G HA3 -0.319 3.643 3.960 0.004 0.000 0.217 453 G C -0.126 174.758 174.900 -0.026 0.000 0.996 453 G CA 0.110 45.200 45.100 -0.017 0.000 0.632 453 G HN 0.476 nan 8.290 nan 0.000 0.503 454 N N 1.160 119.832 118.700 -0.046 0.000 3.034 454 N HA 0.437 5.180 4.740 0.004 0.000 0.265 454 N C 0.200 175.672 175.510 -0.062 0.000 1.166 454 N CA -0.680 52.324 53.050 -0.077 0.000 1.081 454 N CB -0.085 38.353 38.487 -0.081 0.000 1.378 454 N HN 0.149 nan 8.380 nan 0.000 0.520 455 L N 2.349 123.561 121.223 -0.019 0.000 2.559 455 L HA 0.039 4.381 4.340 0.004 0.000 0.282 455 L C 0.674 177.643 176.870 0.164 0.000 1.232 455 L CA 1.063 55.966 54.840 0.105 0.000 0.885 455 L CB 0.245 42.471 42.059 0.277 0.000 1.131 455 L HN 0.373 nan 8.230 nan 0.000 0.498 456 R N 1.243 121.850 120.500 0.178 0.000 2.513 456 R HA 0.420 4.763 4.340 0.004 0.000 0.301 456 R C -0.446 176.023 176.300 0.282 0.000 0.968 456 R CA -0.635 55.592 56.100 0.211 0.000 0.872 456 R CB 1.761 32.028 30.300 -0.056 0.000 1.177 456 R HN 0.755 nan 8.270 nan 0.000 0.444 457 S N 1.634 117.520 115.700 0.310 0.000 2.562 457 S HA 0.596 5.068 4.470 0.004 0.000 0.281 457 S C -0.005 174.656 174.600 0.102 0.000 1.333 457 S CA -0.417 57.858 58.200 0.123 0.000 1.052 457 S CB 1.424 64.653 63.200 0.048 0.000 0.884 457 S HN 0.724 nan 8.310 nan 0.000 0.506 458 A N 2.523 125.352 122.820 0.015 0.000 2.601 458 A HA 0.807 5.130 4.320 0.004 0.000 0.291 458 A C -1.174 176.379 177.584 -0.052 0.000 1.075 458 A CA -0.845 51.123 52.037 -0.115 0.000 0.671 458 A CB 1.148 20.046 19.000 -0.171 0.000 1.277 458 A HN 1.355 nan 8.150 nan 0.000 0.417 459 I N 0.148 120.667 120.570 -0.085 0.000 2.752 459 I HA 0.661 4.834 4.170 0.004 0.000 0.295 459 I C -1.276 174.913 176.117 0.120 0.000 1.219 459 I CA -0.105 61.288 61.300 0.155 0.000 1.030 459 I CB 2.421 40.482 38.000 0.101 0.000 1.259 459 I HN 0.608 nan 8.210 nan 0.000 0.423 460 T N 7.753 122.433 114.554 0.211 0.000 2.792 460 T HA 0.578 4.930 4.350 0.004 0.000 0.280 460 T C -0.439 174.080 174.700 -0.301 0.000 0.990 460 T CA -0.238 61.844 62.100 -0.030 0.000 0.960 460 T CB 1.019 69.883 68.868 -0.007 0.000 0.939 460 T HN 0.311 nan 8.240 nan 0.000 0.439 461 I N 4.125 124.429 120.570 -0.444 0.000 2.359 461 I HA 0.395 4.568 4.170 0.004 0.000 0.284 461 I C -0.452 175.346 176.117 -0.531 0.000 1.018 461 I CA -0.666 60.379 61.300 -0.425 0.000 1.173 461 I CB 0.590 38.310 38.000 -0.467 0.000 1.326 461 I HN 0.464 nan 8.210 nan 0.000 0.462 462 F N 6.619 126.487 119.950 -0.136 0.000 2.375 462 F HA 0.403 4.933 4.527 0.004 0.000 0.313 462 F C -1.802 173.854 175.800 -0.239 0.000 1.176 462 F CA -2.250 55.592 58.000 -0.264 0.000 1.142 462 F CB -0.225 38.660 39.000 -0.191 0.000 1.275 462 F HN 0.231 nan 8.300 nan 0.000 0.544 463 P HA -0.045 nan 4.420 nan 0.000 0.264 463 P C -0.929 176.305 177.300 -0.110 0.000 1.179 463 P CA -0.011 62.901 63.100 -0.314 0.000 0.763 463 P CB 0.212 31.511 31.700 -0.670 0.000 0.806 464 Q N 2.958 122.678 119.800 -0.133 0.000 2.443 464 Q HA 0.173 4.515 4.340 0.004 0.000 0.232 464 Q C 0.170 176.063 176.000 -0.179 0.000 1.026 464 Q CA -0.647 54.900 55.803 -0.427 0.000 0.924 464 Q CB 0.739 28.937 28.738 -0.899 0.000 1.256 464 Q HN 0.324 nan 8.270 nan 0.000 0.519 465 R N 0.190 120.576 120.500 -0.189 0.000 2.643 465 R HA 0.039 4.381 4.340 0.004 0.000 0.270 465 R C 0.180 176.445 176.300 -0.059 0.000 1.061 465 R CA 0.973 57.042 56.100 -0.052 0.000 1.107 465 R CB 0.578 30.841 30.300 -0.061 0.000 0.999 465 R HN 0.977 nan 8.270 nan 0.000 0.460 466 T N -0.890 113.672 114.554 0.014 0.000 3.479 466 T HA 0.022 4.374 4.350 0.004 0.000 0.197 466 T C 0.873 175.584 174.700 0.019 0.000 0.912 466 T CA 0.222 62.321 62.100 -0.001 0.000 1.281 466 T CB -0.319 68.545 68.868 -0.006 0.000 1.588 466 T HN 0.708 nan 8.240 nan 0.000 0.389 467 D N 0.842 121.279 120.400 0.061 0.000 2.349 467 D HA 0.309 4.952 4.640 0.004 0.000 0.214 467 D C 1.634 177.983 176.300 0.082 0.000 1.063 467 D CA 0.691 54.734 54.000 0.072 0.000 0.847 467 D CB -0.363 40.495 40.800 0.096 0.000 0.933 467 D HN 0.967 nan 8.370 nan 0.000 0.513 468 G N 0.756 109.610 108.800 0.089 0.000 2.176 468 G HA2 -0.347 3.615 3.960 0.004 0.000 0.253 468 G HA3 -0.347 3.615 3.960 0.004 0.000 0.253 468 G C 0.977 175.912 174.900 0.059 0.000 0.979 468 G CA 0.414 45.550 45.100 0.059 0.000 0.641 468 G HN 0.458 nan 8.290 nan 0.000 0.530 469 K N -0.620 119.843 120.400 0.105 0.000 2.358 469 K HA 0.277 4.600 4.320 0.004 0.000 0.200 469 K C 0.634 177.100 176.600 -0.224 0.000 1.030 469 K CA 0.223 56.498 56.287 -0.019 0.000 1.097 469 K CB 0.389 32.882 32.500 -0.011 0.000 0.862 469 K HN 0.489 nan 8.250 nan 0.000 0.534 470 H N 0.254 119.340 119.070 0.026 0.000 2.549 470 H HA 0.176 4.734 4.556 0.004 0.000 0.253 470 H C -0.962 174.385 175.328 0.031 0.000 1.170 470 H CA -0.808 55.249 56.048 0.016 0.000 0.943 470 H CB 0.185 29.974 29.762 0.045 0.000 1.849 470 H HN -0.001 nan 8.280 nan 0.000 0.603 471 D N 0.335 120.790 120.400 0.093 0.000 2.423 471 D HA 0.001 4.644 4.640 0.004 0.000 0.238 471 D C -0.097 176.241 176.300 0.063 0.000 1.142 471 D CA 0.584 54.661 54.000 0.129 0.000 0.884 471 D CB 0.560 41.404 40.800 0.074 0.000 1.199 471 D HN 0.101 nan 8.370 nan 0.000 0.438 472 F N 1.748 121.726 119.950 0.046 0.000 2.420 472 F HA 0.443 4.973 4.527 0.004 0.000 0.342 472 F C 0.821 176.639 175.800 0.030 0.000 1.113 472 F CA -0.421 57.591 58.000 0.019 0.000 1.059 472 F CB 1.040 40.060 39.000 0.034 0.000 1.128 472 F HN -0.135 nan 8.300 nan 0.000 0.475 473 R N 1.738 122.327 120.500 0.149 0.000 2.668 473 R HA 0.574 4.916 4.340 0.004 0.000 0.272 473 R C -1.788 174.630 176.300 0.198 0.000 1.019 473 R CA -0.982 55.215 56.100 0.161 0.000 0.894 473 R CB 2.129 32.506 30.300 0.129 0.000 1.228 473 R HN 0.357 nan 8.270 nan 0.000 0.460 474 V N 2.617 122.636 119.914 0.176 0.000 2.328 474 V HA 0.171 4.293 4.120 0.004 0.000 0.278 474 V C 0.259 176.511 176.094 0.262 0.000 1.021 474 V CA -0.489 61.916 62.300 0.175 0.000 0.838 474 V CB 1.242 33.116 31.823 0.085 0.000 0.999 474 V HN 0.731 nan 8.190 nan 0.000 0.447 475 W N 2.344 123.671 121.300 0.046 0.000 2.425 475 W HA -0.005 4.657 4.660 0.004 0.000 0.277 475 W C 1.096 177.579 176.519 -0.060 0.000 1.231 475 W CA -0.221 57.218 57.345 0.158 0.000 1.248 475 W CB -0.689 29.010 29.460 0.400 0.000 1.117 475 W HN 0.526 nan 8.180 nan 0.000 0.568 476 N N 0.018 118.664 118.700 -0.090 0.000 2.416 476 N HA -0.005 4.738 4.740 0.004 0.000 0.246 476 N C 1.327 176.627 175.510 -0.351 0.000 1.260 476 N CA 0.968 53.636 53.050 -0.636 0.000 0.897 476 N CB 0.570 38.841 38.487 -0.360 0.000 1.110 476 N HN -0.089 nan 8.380 nan 0.000 0.439 477 S N 0.118 115.594 115.700 -0.373 0.000 2.458 477 S HA 0.035 4.507 4.470 0.004 0.000 0.223 477 S C 0.273 174.765 174.600 -0.180 0.000 1.019 477 S CA 0.424 58.511 58.200 -0.188 0.000 0.937 477 S CB 0.135 63.274 63.200 -0.102 0.000 0.788 477 S HN 0.633 nan 8.310 nan 0.000 0.511 478 Q N -0.488 119.186 119.800 -0.212 0.000 2.379 478 Q HA 0.490 4.832 4.340 0.004 0.000 0.278 478 Q C 0.126 175.981 176.000 -0.243 0.000 1.068 478 Q CA -0.501 55.175 55.803 -0.210 0.000 0.816 478 Q CB 2.097 30.753 28.738 -0.137 0.000 1.387 478 Q HN 0.116 nan 8.270 nan 0.000 0.413 479 L N 0.843 121.923 121.223 -0.239 0.000 2.042 479 L HA -0.038 4.304 4.340 0.004 0.000 0.210 479 L C 0.594 177.309 176.870 -0.258 0.000 1.076 479 L CA 1.422 56.135 54.840 -0.212 0.000 0.749 479 L CB -0.085 41.846 42.059 -0.214 0.000 0.893 479 L HN 0.495 nan 8.230 nan 0.000 0.432 480 I N -0.516 119.819 120.570 -0.391 0.000 2.436 480 I HA 0.402 4.575 4.170 0.004 0.000 0.289 480 I C -0.196 175.305 176.117 -1.026 0.000 1.010 480 I CA -0.416 60.497 61.300 -0.645 0.000 1.098 480 I CB 1.837 39.407 38.000 -0.716 0.000 1.266 480 I HN 0.077 nan 8.210 nan 0.000 0.434 481 R N 4.137 124.125 120.500 -0.852 0.000 2.709 481 R HA 0.403 4.745 4.340 0.004 0.000 0.270 481 R C -1.844 174.182 176.300 -0.458 0.000 1.038 481 R CA -0.907 54.782 56.100 -0.686 0.000 0.872 481 R CB 2.278 32.426 30.300 -0.255 0.000 1.259 481 R HN 0.431 nan 8.270 nan 0.000 0.473 482 Y N 0.611 120.906 120.300 -0.009 0.000 2.310 482 Y HA 0.467 5.020 4.550 0.004 0.000 0.326 482 Y C 0.919 176.864 175.900 0.076 0.000 1.151 482 Y CA -0.593 57.563 58.100 0.094 0.000 1.195 482 Y CB 1.488 40.094 38.460 0.244 0.000 1.210 482 Y HN 0.620 nan 8.280 nan 0.000 0.483 483 A N 1.801 124.752 122.820 0.217 0.000 2.406 483 A HA 0.554 4.876 4.320 0.004 0.000 0.243 483 A C 0.458 177.915 177.584 -0.212 0.000 1.082 483 A CA 0.309 52.313 52.037 -0.054 0.000 0.786 483 A CB -0.205 18.747 19.000 -0.081 0.000 1.029 483 A HN 0.890 nan 8.150 nan 0.000 0.495 484 G N -0.424 108.134 108.800 -0.405 0.000 2.566 484 G HA2 0.590 4.552 3.960 0.004 0.000 0.311 484 G HA3 0.590 4.552 3.960 0.004 0.000 0.311 484 G C -1.437 173.194 174.900 -0.448 0.000 1.322 484 G CA -0.311 44.607 45.100 -0.305 0.000 0.969 484 G HN 0.550 nan 8.290 nan 0.000 0.490 485 Y N 0.792 121.101 120.300 0.016 0.000 2.346 485 Y HA 0.473 5.026 4.550 0.004 0.000 0.332 485 Y C 0.255 176.148 175.900 -0.011 0.000 0.985 485 Y CA -1.195 56.910 58.100 0.009 0.000 1.112 485 Y CB 2.592 41.056 38.460 0.007 0.000 1.170 485 Y HN 0.430 nan 8.280 nan 0.000 0.447 486 K N 3.559 124.037 120.400 0.129 0.000 2.316 486 K HA 0.203 4.526 4.320 0.004 0.000 0.289 486 K C -0.434 176.203 176.600 0.061 0.000 1.070 486 K CA -0.177 56.150 56.287 0.067 0.000 0.928 486 K CB 0.460 32.984 32.500 0.041 0.000 1.039 486 K HN 0.511 nan 8.250 nan 0.000 0.480 487 Q N 5.174 124.998 119.800 0.039 0.000 2.260 487 Q HA 0.181 4.524 4.340 0.004 0.000 0.242 487 Q C -1.641 174.363 176.000 0.007 0.000 0.932 487 Q CA -1.922 53.892 55.803 0.017 0.000 0.891 487 Q CB 0.767 29.510 28.738 0.007 0.000 1.222 487 Q HN 0.507 nan 8.270 nan 0.000 0.453 488 P HA -0.174 nan 4.420 nan 0.000 0.221 488 P C 0.398 177.696 177.300 -0.003 0.000 1.145 488 P CA 1.298 64.396 63.100 -0.004 0.000 0.795 488 P CB 0.211 31.904 31.700 -0.011 0.000 0.775 489 D N -1.197 119.200 120.400 -0.004 0.000 2.336 489 D HA 0.070 4.713 4.640 0.004 0.000 0.229 489 D C 1.485 177.785 176.300 -0.000 0.000 1.061 489 D CA 0.616 54.614 54.000 -0.004 0.000 0.875 489 D CB -0.877 39.919 40.800 -0.007 0.000 0.904 489 D HN 0.283 nan 8.370 nan 0.000 0.525 490 G N -0.096 108.706 108.800 0.003 0.000 2.217 490 G HA2 -0.297 3.666 3.960 0.004 0.000 0.246 490 G HA3 -0.297 3.666 3.960 0.004 0.000 0.246 490 G C 0.499 175.403 174.900 0.006 0.000 0.990 490 G CA 0.450 45.553 45.100 0.006 0.000 0.627 490 G HN 0.830 nan 8.290 nan 0.000 0.522 491 S N -0.458 115.245 115.700 0.005 0.000 2.655 491 S HA 0.728 5.201 4.470 0.004 0.000 0.265 491 S C -0.025 174.579 174.600 0.007 0.000 1.240 491 S CA 0.600 58.801 58.200 0.003 0.000 0.986 491 S CB 1.958 65.159 63.200 -0.000 0.000 0.985 491 S HN 0.659 nan 8.310 nan 0.000 0.562 492 T N 1.598 116.151 114.554 -0.001 0.000 2.848 492 T HA 0.504 4.857 4.350 0.004 0.000 0.285 492 T C -1.083 173.613 174.700 -0.006 0.000 0.995 492 T CA -0.532 61.569 62.100 0.002 0.000 0.970 492 T CB 1.180 70.033 68.868 -0.025 0.000 0.976 492 T HN 0.610 nan 8.240 nan 0.000 0.441 493 L N 3.686 124.941 121.223 0.053 0.000 2.272 493 L HA 0.763 5.105 4.340 0.004 0.000 0.289 493 L C 0.608 177.523 176.870 0.075 0.000 1.032 493 L CA 1.088 55.969 54.840 0.067 0.000 0.810 493 L CB -0.166 41.963 42.059 0.118 0.000 1.205 493 L HN 0.994 nan 8.230 nan 0.000 0.422 494 G N 4.082 112.833 108.800 -0.082 0.000 2.484 494 G HA2 -0.206 3.756 3.960 0.004 0.000 0.225 494 G HA3 -0.206 3.756 3.960 0.004 0.000 0.225 494 G C -0.850 173.737 174.900 -0.522 0.000 1.250 494 G CA -0.055 44.944 45.100 -0.167 0.000 0.926 494 G HN 0.842 nan 8.290 nan 0.000 0.581 495 D N 1.579 121.806 120.400 -0.288 0.000 2.347 495 D HA 0.527 5.169 4.640 0.004 0.000 0.235 495 D C -0.906 175.326 176.300 -0.114 0.000 1.149 495 D CA -1.887 51.953 54.000 -0.268 0.000 0.850 495 D CB 1.376 42.351 40.800 0.291 0.000 1.061 495 D HN -0.006 nan 8.370 nan 0.000 0.487 496 P HA -0.101 nan 4.420 nan 0.000 0.219 496 P C 0.925 178.238 177.300 0.021 0.000 1.146 496 P CA 0.957 64.029 63.100 -0.047 0.000 0.808 496 P CB 0.246 31.920 31.700 -0.043 0.000 0.779 497 A N -0.396 122.466 122.820 0.069 0.000 2.070 497 A HA -0.135 4.187 4.320 0.004 0.000 0.220 497 A C 1.667 179.317 177.584 0.111 0.000 1.159 497 A CA 1.400 53.501 52.037 0.107 0.000 0.656 497 A CB -0.876 18.219 19.000 0.160 0.000 0.800 497 A HN 0.170 nan 8.150 nan 0.000 0.453 498 N N -0.436 118.323 118.700 0.098 0.000 2.238 498 N HA 0.138 4.881 4.740 0.004 0.000 0.222 498 N C 1.093 176.634 175.510 0.052 0.000 1.133 498 N CA 0.189 53.306 53.050 0.111 0.000 0.854 498 N CB 0.693 39.263 38.487 0.137 0.000 1.041 498 N HN 0.201 nan 8.380 nan 0.000 0.510 499 V N 1.246 121.165 119.914 0.009 0.000 2.255 499 V HA -0.283 3.839 4.120 0.004 0.000 0.247 499 V C 2.665 178.732 176.094 -0.043 0.000 1.051 499 V CA 1.902 64.181 62.300 -0.035 0.000 1.018 499 V CB -0.391 31.425 31.823 -0.013 0.000 0.641 499 V HN 0.371 nan 8.190 nan 0.000 0.445 500 Q N -0.907 118.879 119.800 -0.023 0.000 2.084 500 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 500 Q C 2.152 178.009 176.000 -0.237 0.000 0.978 500 Q CA 2.293 58.034 55.803 -0.104 0.000 0.844 500 Q CB -0.260 28.443 28.738 -0.059 0.000 0.898 500 Q HN 0.623 nan 8.270 nan 0.000 0.426 501 F N 0.835 120.588 119.950 -0.328 0.000 2.186 501 F HA -0.133 4.397 4.527 0.004 0.000 0.299 501 F C 2.042 177.712 175.800 -0.216 0.000 1.090 501 F CA 1.860 59.631 58.000 -0.382 0.000 1.307 501 F CB -0.554 38.321 39.000 -0.209 0.000 1.019 501 F HN 0.008 nan 8.300 nan 0.000 0.489 502 T N 0.320 114.716 114.554 -0.263 0.000 2.720 502 T HA -0.210 4.143 4.350 0.004 0.000 0.268 502 T C 1.725 176.318 174.700 -0.179 0.000 1.037 502 T CA 1.874 63.817 62.100 -0.262 0.000 1.144 502 T CB -0.338 68.408 68.868 -0.202 0.000 0.864 502 T HN 0.399 nan 8.240 nan 0.000 0.444 503 E N 0.572 120.680 120.200 -0.153 0.000 2.085 503 E HA -0.087 4.266 4.350 0.004 0.000 0.194 503 E C 2.178 178.688 176.600 -0.150 0.000 0.994 503 E CA 1.012 57.352 56.400 -0.100 0.000 0.801 503 E CB -0.307 29.337 29.700 -0.093 0.000 0.743 503 E HN 0.491 nan 8.360 nan 0.000 0.453 504 I N 0.672 121.084 120.570 -0.264 0.000 2.226 504 I HA -0.314 3.858 4.170 0.004 0.000 0.245 504 I C 2.440 178.417 176.117 -0.235 0.000 1.100 504 I CA 0.632 61.792 61.300 -0.233 0.000 1.374 504 I CB -0.332 37.514 38.000 -0.257 0.000 1.057 504 I HN 0.263 nan 8.210 nan 0.000 0.413 505 C N 0.854 119.919 119.300 -0.391 0.000 2.432 505 C HA -0.148 4.314 4.460 0.004 0.000 0.277 505 C C 2.757 177.752 174.990 0.008 0.000 1.249 505 C CA 0.678 59.522 59.018 -0.290 0.000 1.725 505 C CB -0.786 26.667 27.740 -0.477 0.000 2.028 505 C HN 0.428 nan 8.230 nan 0.000 0.477 506 I N 0.459 121.078 120.570 0.081 0.000 2.226 506 I HA -0.276 3.897 4.170 0.004 0.000 0.245 506 I C 2.756 178.875 176.117 0.004 0.000 1.100 506 I CA 1.717 63.078 61.300 0.101 0.000 1.374 506 I CB -0.646 37.405 38.000 0.085 0.000 1.057 506 I HN 0.475 nan 8.210 nan 0.000 0.413 507 Q N 0.506 120.280 119.800 -0.044 0.000 2.170 507 Q HA -0.232 4.110 4.340 0.004 0.000 0.203 507 Q C 1.941 177.891 176.000 -0.083 0.000 0.976 507 Q CA 1.187 56.945 55.803 -0.076 0.000 0.858 507 Q CB 0.134 28.808 28.738 -0.106 0.000 0.907 507 Q HN 0.446 nan 8.270 nan 0.000 0.433 508 Q N -1.149 118.608 119.800 -0.073 0.000 2.472 508 Q HA 0.073 4.415 4.340 0.004 0.000 0.208 508 Q C 1.012 176.981 176.000 -0.052 0.000 0.958 508 Q CA 1.040 56.800 55.803 -0.072 0.000 0.932 508 Q CB 1.028 29.715 28.738 -0.086 0.000 1.007 508 Q HN 0.614 nan 8.270 nan 0.000 0.508 509 G N -0.427 108.361 108.800 -0.020 0.000 2.205 509 G HA2 -0.198 3.764 3.960 0.004 0.000 0.180 509 G HA3 -0.198 3.764 3.960 0.004 0.000 0.180 509 G C -0.508 174.420 174.900 0.047 0.000 1.004 509 G CA -0.303 44.790 45.100 -0.011 0.000 0.670 509 G HN 0.271 nan 8.290 nan 0.000 0.496 510 W N 3.850 125.082 121.300 -0.113 0.000 2.251 510 W HA 0.613 5.275 4.660 0.004 0.000 0.327 510 W C 0.024 176.510 176.519 -0.055 0.000 1.361 510 W CA -0.646 56.645 57.345 -0.090 0.000 1.234 510 W CB 0.720 30.121 29.460 -0.097 0.000 1.212 510 W HN -0.101 nan 8.180 nan 0.000 0.557 511 K N 6.596 126.679 120.400 -0.529 0.000 2.250 511 K HA 0.393 4.716 4.320 0.004 0.000 0.280 511 K C -0.095 175.845 176.600 -1.099 0.000 1.098 511 K CA -0.258 55.684 56.287 -0.574 0.000 0.916 511 K CB 0.316 32.619 32.500 -0.328 0.000 1.209 511 K HN 0.490 nan 8.250 nan 0.000 0.461 512 A N 4.993 127.171 122.820 -1.070 0.000 2.409 512 A HA 0.289 4.611 4.320 0.004 0.000 0.267 512 A C -1.091 176.144 177.584 -0.582 0.000 1.127 512 A CA -0.970 50.351 52.037 -1.193 0.000 0.795 512 A CB 0.158 18.812 19.000 -0.577 0.000 1.061 512 A HN 0.413 nan 8.150 nan 0.000 0.502 513 P HA -0.043 nan 4.420 nan 0.000 0.237 513 P C -0.141 177.040 177.300 -0.198 0.000 1.178 513 P CA -0.028 62.956 63.100 -0.193 0.000 0.766 513 P CB -0.007 31.667 31.700 -0.043 0.000 0.876 514 R N -0.401 119.900 120.500 -0.332 0.000 3.251 514 R HA -0.116 4.226 4.340 0.004 0.000 0.249 514 R C 0.761 176.918 176.300 -0.238 0.000 0.949 514 R CA 0.356 56.064 56.100 -0.653 0.000 0.645 514 R CB -2.291 27.613 30.300 -0.661 0.000 1.065 514 R HN 0.371 nan 8.270 nan 0.000 0.452 515 G N -0.631 108.195 108.800 0.044 0.000 2.887 515 G HA2 0.393 4.356 3.960 0.004 0.000 0.277 515 G HA3 0.393 4.356 3.960 0.004 0.000 0.277 515 G C 0.219 175.213 174.900 0.158 0.000 1.346 515 G CA -0.646 44.511 45.100 0.094 0.000 1.058 515 G HN 0.237 nan 8.290 nan 0.000 0.535 516 R N -1.553 118.986 120.500 0.064 0.000 2.246 516 R HA 0.203 4.546 4.340 0.004 0.000 0.199 516 R C -0.191 175.825 176.300 -0.475 0.000 0.984 516 R CA 0.544 56.554 56.100 -0.149 0.000 1.015 516 R CB -0.036 30.140 30.300 -0.206 0.000 0.930 516 R HN 0.354 nan 8.270 nan 0.000 0.475 517 F N 1.035 121.007 119.950 0.037 0.000 2.627 517 F HA 0.268 4.797 4.527 0.004 0.000 0.344 517 F C -1.121 174.718 175.800 0.066 0.000 1.505 517 F CA -1.120 56.693 58.000 -0.312 0.000 1.111 517 F CB 0.929 39.547 39.000 -0.635 0.000 1.585 517 F HN -0.219 nan 8.300 nan 0.000 0.582 518 D N 1.690 122.347 120.400 0.429 0.000 2.295 518 D HA 0.210 4.853 4.640 0.004 0.000 0.248 518 D C 0.169 176.793 176.300 0.540 0.000 1.154 518 D CA -0.012 54.284 54.000 0.493 0.000 0.857 518 D CB 2.494 43.634 40.800 0.567 0.000 1.117 518 D HN -0.034 nan 8.370 nan 0.000 0.468 519 V N 3.687 123.856 119.914 0.425 0.000 2.521 519 V HA 0.008 4.130 4.120 0.004 0.000 0.286 519 V C 0.996 177.129 176.094 0.064 0.000 1.034 519 V CA -0.303 62.105 62.300 0.180 0.000 1.045 519 V CB 0.244 32.123 31.823 0.094 0.000 0.974 519 V HN 0.346 nan 8.190 nan 0.000 0.480 520 L N 8.410 129.570 121.223 -0.104 0.000 2.473 520 L HA 0.292 4.634 4.340 0.004 0.000 0.268 520 L C -1.689 174.972 176.870 -0.348 0.000 1.215 520 L CA -1.189 53.443 54.840 -0.348 0.000 0.823 520 L CB 0.533 42.504 42.059 -0.147 0.000 1.099 520 L HN 0.487 nan 8.230 nan 0.000 0.483 521 P HA 0.227 nan 4.420 nan 0.000 0.278 521 P C -1.045 176.185 177.300 -0.117 0.000 1.258 521 P CA -0.570 62.313 63.100 -0.361 0.000 0.811 521 P CB 0.990 32.318 31.700 -0.620 0.000 1.063 522 L N 1.376 122.619 121.223 0.033 0.000 2.349 522 L HA 0.281 4.623 4.340 0.004 0.000 0.275 522 L C 0.460 177.416 176.870 0.143 0.000 1.115 522 L CA -0.695 54.228 54.840 0.138 0.000 0.820 522 L CB 0.415 42.606 42.059 0.222 0.000 1.135 522 L HN 0.249 nan 8.230 nan 0.000 0.445 523 L N 5.443 126.781 121.223 0.191 0.000 2.324 523 L HA 0.507 4.849 4.340 0.004 0.000 0.274 523 L C -0.867 176.019 176.870 0.026 0.000 1.012 523 L CA -0.019 54.859 54.840 0.064 0.000 0.859 523 L CB 0.916 43.059 42.059 0.141 0.000 1.224 523 L HN 0.364 nan 8.230 nan 0.000 0.429 524 L N 4.276 125.500 121.223 0.002 0.000 2.329 524 L HA 0.600 4.942 4.340 0.004 0.000 0.279 524 L C -0.311 176.471 176.870 -0.147 0.000 1.014 524 L CA -0.553 54.275 54.840 -0.021 0.000 0.814 524 L CB 1.807 43.886 42.059 0.033 0.000 1.257 524 L HN 0.576 nan 8.230 nan 0.000 0.424 525 Q N 2.701 122.413 119.800 -0.146 0.000 2.333 525 Q HA 0.733 5.075 4.340 0.004 0.000 0.268 525 Q C -1.400 174.439 176.000 -0.269 0.000 1.007 525 Q CA -0.601 55.078 55.803 -0.207 0.000 0.810 525 Q CB 2.064 30.754 28.738 -0.080 0.000 1.264 525 Q HN 0.792 nan 8.270 nan 0.000 0.452 526 A N 4.192 126.782 122.820 -0.382 0.000 2.342 526 A HA 0.380 4.702 4.320 0.004 0.000 0.323 526 A C 0.104 177.166 177.584 -0.869 0.000 1.125 526 A CA -0.425 51.129 52.037 -0.806 0.000 0.785 526 A CB 0.743 19.511 19.000 -0.386 0.000 1.221 526 A HN 1.126 nan 8.150 nan 0.000 0.463 527 N N 0.989 118.773 118.700 -1.527 0.000 2.721 527 N HA -0.249 4.494 4.740 0.004 0.000 0.249 527 N C 0.984 176.340 175.510 -0.256 0.000 1.072 527 N CA 1.277 53.986 53.050 -0.569 0.000 0.710 527 N CB -0.624 37.744 38.487 -0.199 0.000 0.993 527 N HN 2.219 nan 8.380 nan 0.000 0.547 528 G N -1.218 107.420 108.800 -0.270 0.000 2.168 528 G HA2 -0.322 3.640 3.960 0.004 0.000 0.263 528 G HA3 -0.322 3.640 3.960 0.004 0.000 0.263 528 G C 0.156 175.009 174.900 -0.077 0.000 0.977 528 G CA 0.568 45.576 45.100 -0.153 0.000 0.659 528 G HN 0.594 nan 8.290 nan 0.000 0.533 529 N N 0.890 119.508 118.700 -0.138 0.000 2.408 529 N HA 0.316 5.058 4.740 0.004 0.000 0.260 529 N C -0.069 175.370 175.510 -0.118 0.000 1.242 529 N CA -0.374 52.627 53.050 -0.082 0.000 0.959 529 N CB 0.377 38.806 38.487 -0.095 0.000 1.201 529 N HN 0.145 nan 8.380 nan 0.000 0.511 530 D N 1.189 121.549 120.400 -0.067 0.000 2.399 530 D HA 0.133 4.775 4.640 0.004 0.000 0.241 530 D C -1.842 174.247 176.300 -0.351 0.000 1.133 530 D CA -0.545 53.333 54.000 -0.203 0.000 0.890 530 D CB 0.171 40.988 40.800 0.029 0.000 1.201 530 D HN 0.279 nan 8.370 nan 0.000 0.432 531 P HA 0.137 nan 4.420 nan 0.000 0.272 531 P C -0.734 176.344 177.300 -0.370 0.000 1.223 531 P CA -0.193 62.523 63.100 -0.639 0.000 0.784 531 P CB 1.115 32.004 31.700 -1.353 0.000 0.923 532 E N 0.832 120.870 120.200 -0.271 0.000 2.288 532 E HA 0.455 4.808 4.350 0.004 0.000 0.268 532 E C -0.562 175.775 176.600 -0.438 0.000 0.885 532 E CA -0.964 55.242 56.400 -0.322 0.000 0.767 532 E CB 1.740 31.263 29.700 -0.295 0.000 1.220 532 E HN 0.352 nan 8.360 nan 0.000 0.427 533 L N 2.459 123.326 121.223 -0.592 0.000 2.375 533 L HA 0.491 4.833 4.340 0.004 0.000 0.271 533 L C -0.858 175.416 176.870 -0.993 0.000 1.107 533 L CA -0.157 54.365 54.840 -0.530 0.000 0.806 533 L CB 0.296 42.162 42.059 -0.323 0.000 1.146 533 L HN 0.463 nan 8.230 nan 0.000 0.447 534 F N 0.430 120.217 119.950 -0.272 0.000 2.628 534 F HA 0.317 4.846 4.527 0.004 0.000 0.309 534 F C -0.240 175.421 175.800 -0.232 0.000 1.108 534 F CA -0.653 57.084 58.000 -0.438 0.000 0.971 534 F CB 1.743 40.255 39.000 -0.813 0.000 1.279 534 F HN 0.332 nan 8.300 nan 0.000 0.441 535 Q N 3.428 123.220 119.800 -0.012 0.000 2.278 535 Q HA 0.551 4.893 4.340 0.004 0.000 0.257 535 Q C -0.791 175.378 176.000 0.282 0.000 0.928 535 Q CA -0.602 55.271 55.803 0.117 0.000 0.932 535 Q CB 1.269 30.081 28.738 0.123 0.000 1.221 535 Q HN 0.701 nan 8.270 nan 0.000 0.434 536 I N 6.387 127.127 120.570 0.283 0.000 2.556 536 I HA 0.101 4.273 4.170 0.004 0.000 0.284 536 I C -1.959 174.283 176.117 0.208 0.000 1.114 536 I CA -1.898 59.576 61.300 0.290 0.000 1.418 536 I CB 0.656 38.731 38.000 0.127 0.000 1.394 536 I HN 0.459 nan 8.210 nan 0.000 0.552 537 P HA 0.002 nan 4.420 nan 0.000 0.258 537 P C -1.993 175.367 177.300 0.100 0.000 1.187 537 P CA -0.678 62.508 63.100 0.144 0.000 0.767 537 P CB 0.126 31.894 31.700 0.113 0.000 0.770 538 P HA -0.265 nan 4.420 nan 0.000 0.218 538 P C 1.433 178.773 177.300 0.067 0.000 1.154 538 P CA 1.492 64.645 63.100 0.087 0.000 0.872 538 P CB -0.214 31.540 31.700 0.091 0.000 0.790 539 E N -0.715 119.521 120.200 0.059 0.000 2.333 539 E HA -0.151 4.201 4.350 0.004 0.000 0.198 539 E C 1.408 178.030 176.600 0.036 0.000 1.007 539 E CA 1.107 57.534 56.400 0.044 0.000 0.845 539 E CB -0.943 28.781 29.700 0.039 0.000 0.766 539 E HN 0.234 nan 8.360 nan 0.000 0.507 540 L N 0.913 122.159 121.223 0.038 0.000 2.509 540 L HA 0.095 4.437 4.340 0.004 0.000 0.222 540 L C 0.543 177.431 176.870 0.030 0.000 1.123 540 L CA 0.331 55.187 54.840 0.027 0.000 0.856 540 L CB 0.472 42.539 42.059 0.013 0.000 0.985 540 L HN -0.114 nan 8.230 nan 0.000 0.456 541 V N 1.563 121.500 119.914 0.038 0.000 2.320 541 V HA 0.205 4.328 4.120 0.004 0.000 0.265 541 V C -0.068 176.057 176.094 0.052 0.000 1.048 541 V CA -0.770 61.553 62.300 0.039 0.000 0.865 541 V CB 1.204 33.048 31.823 0.034 0.000 1.043 541 V HN -0.026 nan 8.190 nan 0.000 0.474 542 L N 6.063 127.319 121.223 0.056 0.000 2.319 542 L HA 0.491 4.833 4.340 0.004 0.000 0.280 542 L C 0.111 177.015 176.870 0.058 0.000 1.099 542 L CA 0.649 55.514 54.840 0.042 0.000 0.828 542 L CB 0.509 42.585 42.059 0.029 0.000 1.150 542 L HN 0.671 nan 8.230 nan 0.000 0.442 543 E N 3.336 123.552 120.200 0.027 0.000 2.299 543 E HA 0.638 4.990 4.350 0.004 0.000 0.265 543 E C -1.469 175.083 176.600 -0.080 0.000 0.911 543 E CA -1.015 55.403 56.400 0.030 0.000 0.789 543 E CB 2.540 32.295 29.700 0.092 0.000 1.246 543 E HN 0.369 nan 8.360 nan 0.000 0.427 544 V N 2.681 122.520 119.914 -0.124 0.000 2.443 544 V HA 0.307 4.429 4.120 0.004 0.000 0.293 544 V C -2.476 173.582 176.094 -0.060 0.000 1.021 544 V CA -2.118 60.057 62.300 -0.209 0.000 0.848 544 V CB 1.388 32.852 31.823 -0.599 0.000 0.998 544 V HN 0.539 nan 8.190 nan 0.000 0.424 545 P HA 0.249 nan 4.420 nan 0.000 0.271 545 P C -0.620 176.721 177.300 0.068 0.000 1.220 545 P CA -0.100 63.005 63.100 0.007 0.000 0.768 545 P CB 0.406 32.110 31.700 0.006 0.000 0.848 546 I N 4.899 125.553 120.570 0.140 0.000 2.325 546 I HA 0.343 4.516 4.170 0.004 0.000 0.291 546 I C 0.996 177.287 176.117 0.290 0.000 1.019 546 I CA -0.291 61.150 61.300 0.234 0.000 1.302 546 I CB 0.320 38.541 38.000 0.369 0.000 1.401 546 I HN 0.444 nan 8.210 nan 0.000 0.485 547 R N 5.174 125.798 120.500 0.207 0.000 2.836 547 R HA 0.504 4.847 4.340 0.004 0.000 0.269 547 R C -1.212 175.095 176.300 0.013 0.000 1.010 547 R CA -0.714 55.514 56.100 0.213 0.000 0.930 547 R CB 2.118 32.540 30.300 0.204 0.000 1.218 547 R HN 0.580 nan 8.270 nan 0.000 0.473 548 H N 2.064 120.996 119.070 -0.231 0.000 2.457 548 H HA 0.292 4.851 4.556 0.004 0.000 0.335 548 H C -1.728 173.275 175.328 -0.541 0.000 1.115 548 H CA -2.025 53.725 56.048 -0.497 0.000 1.219 548 H CB 2.378 31.783 29.762 -0.596 0.000 1.471 548 H HN 0.342 nan 8.280 nan 0.000 0.491 549 P HA -0.105 nan 4.420 nan 0.000 0.217 549 P C 0.489 177.517 177.300 -0.454 0.000 1.150 549 P CA 1.363 63.818 63.100 -1.077 0.000 0.832 549 P CB 0.714 31.578 31.700 -1.394 0.000 0.787 550 K N -2.028 118.205 120.400 -0.277 0.000 2.335 550 K HA 0.138 4.460 4.320 0.004 0.000 0.195 550 K C 0.273 176.760 176.600 -0.188 0.000 1.058 550 K CA 0.176 56.307 56.287 -0.260 0.000 0.988 550 K CB 0.134 32.393 32.500 -0.401 0.000 0.880 550 K HN 0.059 nan 8.250 nan 0.000 0.513 551 F N 1.799 121.659 119.950 -0.151 0.000 2.371 551 F HA 0.122 4.652 4.527 0.004 0.000 0.363 551 F C 1.043 176.571 175.800 -0.453 0.000 1.122 551 F CA -1.814 55.858 58.000 -0.546 0.000 1.129 551 F CB 1.012 39.257 39.000 -1.257 0.000 1.173 551 F HN -0.025 nan 8.300 nan 0.000 0.489 552 D N 3.544 123.907 120.400 -0.062 0.000 2.317 552 D HA -0.121 4.521 4.640 0.004 0.000 0.211 552 D C 1.806 178.149 176.300 0.071 0.000 0.966 552 D CA 0.742 54.756 54.000 0.023 0.000 0.876 552 D CB 0.047 40.901 40.800 0.089 0.000 0.927 552 D HN 0.626 nan 8.370 nan 0.000 0.519 553 W N -0.718 120.684 121.300 0.171 0.000 2.905 553 W HA 0.042 4.704 4.660 0.004 0.000 0.251 553 W C 1.044 177.633 176.519 0.117 0.000 1.305 553 W CA -0.516 56.888 57.345 0.097 0.000 1.465 553 W CB -1.089 28.380 29.460 0.015 0.000 1.122 553 W HN -0.087 nan 8.180 nan 0.000 0.659 554 F N 3.930 123.678 119.950 -0.338 0.000 2.095 554 F HA -0.239 4.290 4.527 0.004 0.000 0.298 554 F C 2.750 178.587 175.800 0.062 0.000 1.104 554 F CA 3.184 61.069 58.000 -0.192 0.000 1.232 554 F CB -0.338 38.469 39.000 -0.322 0.000 0.987 554 F HN -0.132 nan 8.300 nan 0.000 0.475 555 K N -0.375 120.203 120.400 0.296 0.000 2.160 555 K HA -0.219 4.104 4.320 0.004 0.000 0.206 555 K C 1.350 178.040 176.600 0.150 0.000 1.047 555 K CA 2.018 58.441 56.287 0.227 0.000 0.930 555 K CB -0.762 31.839 32.500 0.169 0.000 0.720 555 K HN 0.224 nan 8.250 nan 0.000 0.450 556 D N 1.098 121.591 120.400 0.155 0.000 2.378 556 D HA -0.060 4.583 4.640 0.004 0.000 0.222 556 D C 1.695 178.044 176.300 0.082 0.000 0.980 556 D CA 0.662 54.737 54.000 0.124 0.000 0.907 556 D CB 0.059 40.950 40.800 0.152 0.000 0.899 556 D HN 0.324 nan 8.370 nan 0.000 0.527 557 L N -0.180 121.065 121.223 0.037 0.000 2.376 557 L HA 0.027 4.369 4.340 0.004 0.000 0.219 557 L C 1.590 178.476 176.870 0.026 0.000 1.133 557 L CA 0.539 55.361 54.840 -0.030 0.000 0.816 557 L CB -0.255 41.672 42.059 -0.221 0.000 0.933 557 L HN 0.085 nan 8.230 nan 0.000 0.449 558 G N 0.615 109.448 108.800 0.055 0.000 2.176 558 G HA2 -0.274 3.689 3.960 0.004 0.000 0.252 558 G HA3 -0.274 3.689 3.960 0.004 0.000 0.252 558 G C 0.100 175.045 174.900 0.076 0.000 1.024 558 G CA -0.107 45.044 45.100 0.085 0.000 0.755 558 G HN 0.232 nan 8.290 nan 0.000 0.507 559 L N -0.333 120.895 121.223 0.008 0.000 2.375 559 L HA 0.741 5.083 4.340 0.004 0.000 0.271 559 L C 0.689 177.445 176.870 -0.191 0.000 1.107 559 L CA -0.377 54.396 54.840 -0.112 0.000 0.806 559 L CB 1.426 43.424 42.059 -0.101 0.000 1.146 559 L HN 0.497 nan 8.230 nan 0.000 0.447 560 K N 1.280 121.390 120.400 -0.482 0.000 2.579 560 K HA 0.513 4.836 4.320 0.004 0.000 0.284 560 K C -1.953 174.672 176.600 0.041 0.000 0.990 560 K CA -1.069 55.088 56.287 -0.217 0.000 0.880 560 K CB 2.270 34.578 32.500 -0.320 0.000 1.488 560 K HN 0.572 nan 8.250 nan 0.000 0.425 561 W N 1.797 123.111 121.300 0.023 0.000 3.075 561 W HA 0.378 5.041 4.660 0.004 0.000 0.334 561 W C -1.309 175.336 176.519 0.209 0.000 1.243 561 W CA -0.885 56.572 57.345 0.187 0.000 1.170 561 W CB 1.769 31.216 29.460 -0.022 0.000 1.452 561 W HN 0.709 nan 8.180 nan 0.000 0.572 562 Y N 0.123 120.382 120.300 -0.068 0.000 2.307 562 Y HA 0.575 5.127 4.550 0.004 0.000 0.324 562 Y C 0.976 177.071 175.900 0.325 0.000 1.238 562 Y CA -0.043 58.065 58.100 0.014 0.000 1.280 562 Y CB 0.477 38.809 38.460 -0.213 0.000 1.248 562 Y HN 0.431 nan 8.280 nan 0.000 0.508 563 G N 1.518 110.529 108.800 0.352 0.000 2.623 563 G HA2 0.009 3.971 3.960 0.004 0.000 0.214 563 G HA3 0.009 3.971 3.960 0.004 0.000 0.214 563 G C -0.319 174.911 174.900 0.550 0.000 1.138 563 G CA 0.007 45.375 45.100 0.446 0.000 0.794 563 G HN 0.541 nan 8.290 nan 0.000 0.535 564 L N 2.498 124.007 121.223 0.477 0.000 2.277 564 L HA 0.488 4.831 4.340 0.004 0.000 0.284 564 L C -2.368 174.684 176.870 0.303 0.000 1.028 564 L CA -2.554 52.482 54.840 0.327 0.000 0.835 564 L CB 1.761 43.944 42.059 0.206 0.000 1.215 564 L HN -0.187 nan 8.230 nan 0.000 0.425 565 P HA 0.342 nan 4.420 nan 0.000 0.292 565 P C -1.348 175.864 177.300 -0.147 0.000 1.326 565 P CA -0.381 62.622 63.100 -0.162 0.000 0.787 565 P CB 1.548 32.704 31.700 -0.906 0.000 0.903 566 A N 4.533 127.268 122.820 -0.142 0.000 2.763 566 A HA 0.355 4.678 4.320 0.004 0.000 0.325 566 A C -0.130 177.208 177.584 -0.411 0.000 1.209 566 A CA -0.642 51.232 52.037 -0.272 0.000 0.764 566 A CB 0.386 19.247 19.000 -0.233 0.000 1.120 566 A HN 0.305 nan 8.150 nan 0.000 0.463 567 V N 2.488 122.014 119.914 -0.647 0.000 2.557 567 V HA 0.103 4.225 4.120 0.004 0.000 0.301 567 V C 1.338 176.996 176.094 -0.726 0.000 1.026 567 V CA 1.605 63.480 62.300 -0.708 0.000 1.137 567 V CB 0.873 32.132 31.823 -0.941 0.000 0.917 567 V HN 1.066 nan 8.190 nan 0.000 0.484 568 S N 1.641 117.115 115.700 -0.376 0.000 2.780 568 S HA 0.075 4.547 4.470 0.004 0.000 0.248 568 S C 0.765 175.307 174.600 -0.098 0.000 1.036 568 S CA -0.026 58.041 58.200 -0.221 0.000 1.061 568 S CB -0.076 63.027 63.200 -0.161 0.000 1.037 568 S HN 0.827 nan 8.310 nan 0.000 0.584 569 N N 1.049 119.689 118.700 -0.100 0.000 2.203 569 N HA 0.312 5.055 4.740 0.004 0.000 0.207 569 N C 0.047 175.578 175.510 0.037 0.000 1.130 569 N CA -0.320 52.706 53.050 -0.041 0.000 0.861 569 N CB -0.266 38.176 38.487 -0.075 0.000 1.005 569 N HN 0.381 nan 8.380 nan 0.000 0.507 570 M N 0.256 119.914 119.600 0.096 0.000 2.371 570 M HA 0.361 4.844 4.480 0.004 0.000 0.301 570 M C -0.490 175.949 176.300 0.230 0.000 1.173 570 M CA -0.897 54.523 55.300 0.201 0.000 1.020 570 M CB 1.722 34.497 32.600 0.290 0.000 1.490 570 M HN 0.024 nan 8.290 nan 0.000 0.485 571 L N 2.044 123.397 121.223 0.217 0.000 2.313 571 L HA 0.525 4.868 4.340 0.004 0.000 0.283 571 L C -1.451 175.525 176.870 0.176 0.000 1.013 571 L CA -0.949 53.996 54.840 0.175 0.000 0.816 571 L CB 1.364 43.474 42.059 0.085 0.000 1.236 571 L HN 0.550 nan 8.230 nan 0.000 0.419 572 L N 5.043 126.366 121.223 0.167 0.000 2.257 572 L HA 0.448 4.791 4.340 0.004 0.000 0.290 572 L C -0.443 176.427 176.870 -0.001 0.000 1.044 572 L CA 0.262 55.076 54.840 -0.045 0.000 0.810 572 L CB 1.263 43.297 42.059 -0.041 0.000 1.193 572 L HN 0.688 nan 8.230 nan 0.000 0.425 573 E N 5.877 126.000 120.200 -0.129 0.000 2.151 573 E HA 0.516 4.868 4.350 0.004 0.000 0.275 573 E C -1.440 175.075 176.600 -0.143 0.000 0.936 573 E CA -0.523 55.821 56.400 -0.093 0.000 0.777 573 E CB 1.037 30.679 29.700 -0.096 0.000 1.108 573 E HN 0.729 nan 8.360 nan 0.000 0.401 574 I N 3.430 123.921 120.570 -0.132 0.000 2.512 574 I HA 0.280 4.452 4.170 0.004 0.000 0.287 574 I C 0.620 176.488 176.117 -0.415 0.000 1.069 574 I CA -0.703 60.394 61.300 -0.338 0.000 1.056 574 I CB 2.013 39.797 38.000 -0.360 0.000 1.229 574 I HN 0.881 nan 8.210 nan 0.000 0.429 575 G N 4.202 112.730 108.800 -0.454 0.000 2.379 575 G HA2 -0.128 3.834 3.960 0.004 0.000 0.297 575 G HA3 -0.128 3.834 3.960 0.004 0.000 0.297 575 G C 1.049 175.976 174.900 0.045 0.000 1.004 575 G CA 0.865 45.893 45.100 -0.120 0.000 0.921 575 G HN 1.560 nan 8.290 nan 0.000 0.511 576 G N -1.905 106.883 108.800 -0.020 0.000 2.284 576 G HA2 -0.256 3.706 3.960 0.004 0.000 0.247 576 G HA3 -0.256 3.706 3.960 0.004 0.000 0.247 576 G C 0.597 175.458 174.900 -0.064 0.000 1.012 576 G CA 0.479 45.581 45.100 0.002 0.000 0.618 576 G HN 1.303 nan 8.290 nan 0.000 0.521 577 L N 1.014 122.147 121.223 -0.151 0.000 2.417 577 L HA 0.494 4.836 4.340 0.004 0.000 0.268 577 L C 0.374 177.014 176.870 -0.383 0.000 1.158 577 L CA -0.135 54.501 54.840 -0.340 0.000 0.819 577 L CB 0.736 42.483 42.059 -0.519 0.000 1.112 577 L HN 0.208 nan 8.230 nan 0.000 0.458 578 E N 2.815 122.727 120.200 -0.481 0.000 2.145 578 E HA 0.313 4.666 4.350 0.004 0.000 0.262 578 E C -1.419 174.891 176.600 -0.483 0.000 0.883 578 E CA -0.327 55.867 56.400 -0.343 0.000 0.748 578 E CB 1.301 30.896 29.700 -0.175 0.000 1.140 578 E HN 0.288 nan 8.360 nan 0.000 0.417 579 F N 2.055 121.972 119.950 -0.055 0.000 2.303 579 F HA 0.075 4.604 4.527 0.004 0.000 0.368 579 F C 1.591 177.420 175.800 0.048 0.000 1.105 579 F CA -0.437 57.553 58.000 -0.017 0.000 1.153 579 F CB 0.969 39.940 39.000 -0.048 0.000 1.362 579 F HN 0.412 nan 8.300 nan 0.000 0.511 580 S N 1.257 117.053 115.700 0.159 0.000 2.515 580 S HA 0.215 4.688 4.470 0.004 0.000 0.231 580 S C 0.801 175.522 174.600 0.203 0.000 0.987 580 S CA 0.254 58.544 58.200 0.150 0.000 0.936 580 S CB 0.048 63.308 63.200 0.101 0.000 0.766 580 S HN 0.476 nan 8.310 nan 0.000 0.528 581 A N 0.983 123.977 122.820 0.291 0.000 2.409 581 A HA 0.586 4.908 4.320 0.004 0.000 0.300 581 A C -0.077 177.753 177.584 0.410 0.000 1.273 581 A CA -0.659 51.586 52.037 0.347 0.000 0.774 581 A CB 0.211 19.446 19.000 0.392 0.000 1.144 581 A HN 0.971 nan 8.150 nan 0.000 0.472 582 C N 0.796 120.288 119.300 0.321 0.000 3.327 582 C HA 0.466 4.928 4.460 0.004 0.000 0.192 582 C C -2.629 172.525 174.990 0.272 0.000 1.603 582 C CA -1.927 57.258 59.018 0.278 0.000 1.222 582 C CB -0.324 27.612 27.740 0.327 0.000 1.981 582 C HN 0.573 nan 8.230 nan 0.000 0.563 583 P HA 0.212 nan 4.420 nan 0.000 0.262 583 P C -0.616 176.744 177.300 0.099 0.000 1.182 583 P CA 1.146 64.243 63.100 -0.005 0.000 0.761 583 P CB 0.286 31.956 31.700 -0.051 0.000 0.795 584 F N 0.051 119.954 119.950 -0.078 0.000 2.588 584 F HA 0.729 5.258 4.527 0.004 0.000 0.310 584 F C -0.665 175.055 175.800 -0.135 0.000 1.082 584 F CA -1.229 56.725 58.000 -0.077 0.000 0.929 584 F CB 1.593 40.410 39.000 -0.306 0.000 1.254 584 F HN 0.358 nan 8.300 nan 0.000 0.455 585 S N 0.817 116.621 115.700 0.173 0.000 2.570 585 S HA 0.980 5.452 4.470 0.004 0.000 0.286 585 S C -0.589 173.981 174.600 -0.050 0.000 1.099 585 S CA -0.186 58.041 58.200 0.045 0.000 0.913 585 S CB 1.609 64.913 63.200 0.174 0.000 1.085 585 S HN 1.402 nan 8.310 nan 0.000 0.480 586 G N 0.042 108.760 108.800 -0.137 0.000 3.366 586 G HA2 0.743 4.705 3.960 0.004 0.000 0.179 586 G HA3 0.743 4.705 3.960 0.004 0.000 0.179 586 G C -1.571 173.323 174.900 -0.011 0.000 1.143 586 G CA -0.469 44.465 45.100 -0.278 0.000 0.810 586 G HN 1.063 nan 8.290 nan 0.000 0.697 587 W N -1.630 119.671 121.300 0.000 0.000 3.083 587 W HA 0.792 5.455 4.660 0.004 0.000 0.333 587 W C -1.527 174.986 176.519 -0.010 0.000 1.217 587 W CA -2.115 55.248 57.345 0.030 0.000 1.170 587 W CB 0.454 29.974 29.460 0.100 0.000 1.437 587 W HN 0.457 nan 8.180 nan 0.000 0.557 588 Y N 2.422 122.902 120.300 0.299 0.000 2.326 588 Y HA 0.285 4.837 4.550 0.004 0.000 0.333 588 Y C 0.869 176.818 175.900 0.082 0.000 1.240 588 Y CA -0.509 57.646 58.100 0.092 0.000 1.365 588 Y CB 1.205 39.620 38.460 -0.075 0.000 1.289 588 Y HN 0.413 nan 8.280 nan 0.000 0.548 589 M N 2.208 121.947 119.600 0.232 0.000 2.238 589 M HA 0.331 4.814 4.480 0.004 0.000 0.350 589 M C 1.095 177.392 176.300 -0.005 0.000 1.138 589 M CA -0.060 55.308 55.300 0.113 0.000 1.040 589 M CB 1.283 33.928 32.600 0.074 0.000 1.639 589 M HN 0.882 nan 8.290 nan 0.000 0.451 590 G N 1.527 110.280 108.800 -0.079 0.000 2.505 590 G HA2 -0.307 3.655 3.960 0.004 0.000 0.220 590 G HA3 -0.307 3.655 3.960 0.004 0.000 0.220 590 G C 1.145 175.898 174.900 -0.245 0.000 1.145 590 G CA 1.788 46.761 45.100 -0.213 0.000 0.761 590 G HN 0.880 nan 8.290 nan 0.000 0.571 591 T N -0.803 113.652 114.554 -0.166 0.000 2.929 591 T HA -0.040 4.313 4.350 0.004 0.000 0.271 591 T C 1.926 176.474 174.700 -0.252 0.000 1.085 591 T CA 1.618 63.578 62.100 -0.233 0.000 1.125 591 T CB -0.275 68.418 68.868 -0.291 0.000 0.874 591 T HN 0.541 nan 8.240 nan 0.000 0.494 592 E N 0.897 120.971 120.200 -0.211 0.000 2.085 592 E HA -0.047 4.305 4.350 0.004 0.000 0.194 592 E C 2.070 178.432 176.600 -0.396 0.000 0.994 592 E CA 1.376 57.667 56.400 -0.181 0.000 0.801 592 E CB -0.286 29.451 29.700 0.062 0.000 0.743 592 E HN 0.602 nan 8.360 nan 0.000 0.453 593 I N 0.176 120.341 120.570 -0.675 0.000 2.364 593 I HA -0.050 4.123 4.170 0.004 0.000 0.241 593 I C 2.613 178.178 176.117 -0.920 0.000 1.082 593 I CA 0.885 61.496 61.300 -1.150 0.000 1.401 593 I CB -0.579 36.553 38.000 -1.447 0.000 1.126 593 I HN 0.107 nan 8.210 nan 0.000 0.429 594 G N 0.665 109.124 108.800 -0.568 0.000 2.422 594 G HA2 -0.133 3.829 3.960 0.004 0.000 0.218 594 G HA3 -0.133 3.829 3.960 0.004 0.000 0.218 594 G C 1.595 176.429 174.900 -0.111 0.000 1.146 594 G CA 1.069 46.027 45.100 -0.237 0.000 0.769 594 G HN 0.229 nan 8.290 nan 0.000 0.547 595 V N 0.097 119.904 119.914 -0.178 0.000 2.490 595 V HA 0.084 4.207 4.120 0.004 0.000 0.238 595 V C 2.779 178.808 176.094 -0.108 0.000 1.056 595 V CA 0.907 63.132 62.300 -0.124 0.000 1.075 595 V CB -0.270 31.449 31.823 -0.173 0.000 0.746 595 V HN 0.112 nan 8.190 nan 0.000 0.479 596 R N 0.845 121.248 120.500 -0.161 0.000 2.051 596 R HA -0.036 4.306 4.340 0.004 0.000 0.225 596 R C 1.960 178.215 176.300 -0.075 0.000 1.155 596 R CA 1.567 57.598 56.100 -0.115 0.000 0.945 596 R CB -1.188 29.033 30.300 -0.132 0.000 0.840 596 R HN 0.473 nan 8.270 nan 0.000 0.432 597 D N 0.132 120.412 120.400 -0.200 0.000 2.144 597 D HA -0.149 4.494 4.640 0.004 0.000 0.199 597 D C 2.006 178.363 176.300 0.094 0.000 0.984 597 D CA 1.257 55.166 54.000 -0.151 0.000 0.834 597 D CB -0.223 40.159 40.800 -0.697 0.000 0.955 597 D HN 0.389 nan 8.370 nan 0.000 0.465 598 Y N -0.473 119.758 120.300 -0.115 0.000 2.389 598 Y HA 0.001 4.553 4.550 0.004 0.000 0.292 598 Y C 2.195 178.146 175.900 0.085 0.000 1.117 598 Y CA 0.184 58.295 58.100 0.018 0.000 1.195 598 Y CB 0.393 38.830 38.460 -0.038 0.000 1.076 598 Y HN -0.004 nan 8.280 nan 0.000 0.548 599 C N -0.463 118.952 119.300 0.190 0.000 3.038 599 C HA 0.162 4.624 4.460 0.004 0.000 0.279 599 C C 0.200 175.235 174.990 0.076 0.000 1.276 599 C CA -0.712 58.380 59.018 0.123 0.000 1.697 599 C CB -0.931 26.856 27.740 0.079 0.000 2.032 599 C HN 0.238 nan 8.230 nan 0.000 0.636 600 D N 1.409 121.850 120.400 0.069 0.000 2.443 600 D HA 0.016 4.659 4.640 0.004 0.000 0.239 600 D C 0.856 177.195 176.300 0.064 0.000 1.136 600 D CA 0.506 54.532 54.000 0.044 0.000 0.879 600 D CB 0.372 41.197 40.800 0.042 0.000 1.195 600 D HN 0.345 nan 8.370 nan 0.000 0.443 601 N N -0.099 118.628 118.700 0.044 0.000 2.289 601 N HA -0.119 4.624 4.740 0.004 0.000 0.184 601 N C 0.793 176.332 175.510 0.048 0.000 1.016 601 N CA 0.603 53.682 53.050 0.049 0.000 0.872 601 N CB 0.181 38.690 38.487 0.037 0.000 0.973 601 N HN 0.124 nan 8.380 nan 0.000 0.433 602 S N -0.132 115.595 115.700 0.046 0.000 2.634 602 S HA 0.215 4.687 4.470 0.004 0.000 0.221 602 S C 0.669 175.301 174.600 0.052 0.000 0.952 602 S CA 0.011 58.236 58.200 0.042 0.000 0.930 602 S CB 0.273 63.497 63.200 0.040 0.000 0.780 602 S HN 0.196 nan 8.310 nan 0.000 0.498 603 R N -0.255 120.293 120.500 0.080 0.000 2.845 603 R HA 0.374 4.716 4.340 0.004 0.000 0.112 603 R C 0.680 177.039 176.300 0.099 0.000 1.012 603 R CA -0.516 55.659 56.100 0.125 0.000 0.744 603 R CB -0.970 29.463 30.300 0.222 0.000 0.926 603 R HN 0.157 nan 8.270 nan 0.000 0.376 604 Y N 1.703 122.121 120.300 0.197 0.000 2.509 604 Y HA -0.003 4.550 4.550 0.004 0.000 0.293 604 Y C 0.624 176.592 175.900 0.114 0.000 1.133 604 Y CA 1.098 59.303 58.100 0.176 0.000 1.283 604 Y CB -0.322 38.302 38.460 0.273 0.000 1.001 604 Y HN 0.545 nan 8.280 nan 0.000 0.555 605 N N 1.075 119.913 118.700 0.229 0.000 2.669 605 N HA -0.220 4.522 4.740 0.004 0.000 0.266 605 N C 0.471 176.066 175.510 0.142 0.000 1.024 605 N CA 0.339 53.479 53.050 0.150 0.000 0.766 605 N CB -0.927 37.619 38.487 0.098 0.000 0.898 605 N HN 0.628 nan 8.380 nan 0.000 0.548 606 I N -2.134 118.526 120.570 0.150 0.000 3.883 606 I HA 0.077 4.250 4.170 0.004 0.000 0.326 606 I C 1.664 177.851 176.117 0.116 0.000 1.283 606 I CA -0.430 60.931 61.300 0.102 0.000 1.161 606 I CB -0.019 38.000 38.000 0.032 0.000 1.012 606 I HN 0.242 nan 8.210 nan 0.000 0.421 607 L N 1.274 122.586 121.223 0.148 0.000 2.013 607 L HA -0.205 4.137 4.340 0.004 0.000 0.212 607 L C 2.703 179.749 176.870 0.294 0.000 1.073 607 L CA 1.907 56.864 54.840 0.195 0.000 0.753 607 L CB -0.465 41.679 42.059 0.142 0.000 0.890 607 L HN 0.381 nan 8.230 nan 0.000 0.432 608 E N -0.401 119.966 120.200 0.278 0.000 2.031 608 E HA -0.304 4.049 4.350 0.004 0.000 0.193 608 E C 2.049 178.682 176.600 0.054 0.000 0.994 608 E CA 1.498 58.023 56.400 0.208 0.000 0.800 608 E CB -0.126 29.642 29.700 0.113 0.000 0.752 608 E HN 0.473 nan 8.360 nan 0.000 0.447 609 E N 0.684 120.899 120.200 0.026 0.000 2.118 609 E HA -0.187 4.166 4.350 0.004 0.000 0.195 609 E C 2.090 178.644 176.600 -0.075 0.000 0.992 609 E CA 1.117 57.489 56.400 -0.046 0.000 0.804 609 E CB 0.185 29.862 29.700 -0.039 0.000 0.741 609 E HN 0.035 nan 8.360 nan 0.000 0.458 610 V N 0.919 120.844 119.914 0.019 0.000 2.379 610 V HA -0.189 3.934 4.120 0.004 0.000 0.245 610 V C 2.433 178.558 176.094 0.053 0.000 1.044 610 V CA 1.574 63.924 62.300 0.084 0.000 1.036 610 V CB -0.585 31.367 31.823 0.215 0.000 0.664 610 V HN 0.435 nan 8.190 nan 0.000 0.453 611 A N -0.045 122.844 122.820 0.115 0.000 1.908 611 A HA -0.250 4.073 4.320 0.004 0.000 0.218 611 A C 2.271 179.795 177.584 -0.099 0.000 1.181 611 A CA 2.033 54.140 52.037 0.118 0.000 0.627 611 A CB -0.406 18.788 19.000 0.324 0.000 0.818 611 A HN 0.553 nan 8.150 nan 0.000 0.445 612 K N -0.261 120.029 120.400 -0.183 0.000 1.985 612 K HA -0.140 4.182 4.320 0.004 0.000 0.210 612 K C 1.987 178.370 176.600 -0.361 0.000 1.047 612 K CA 1.443 57.574 56.287 -0.259 0.000 0.932 612 K CB -0.219 32.137 32.500 -0.240 0.000 0.716 612 K HN 0.177 nan 8.250 nan 0.000 0.439 613 K N 0.678 120.760 120.400 -0.530 0.000 2.173 613 K HA -0.150 4.172 4.320 0.004 0.000 0.207 613 K C 1.884 177.922 176.600 -0.936 0.000 1.046 613 K CA 1.546 57.233 56.287 -0.999 0.000 0.929 613 K CB -0.240 31.166 32.500 -1.824 0.000 0.720 613 K HN 0.324 nan 8.250 nan 0.000 0.453 614 M N 0.114 119.402 119.600 -0.521 0.000 2.595 614 M HA -0.045 4.437 4.480 0.004 0.000 0.248 614 M C -0.330 175.854 176.300 -0.193 0.000 1.119 614 M CA 0.164 55.297 55.300 -0.278 0.000 1.079 614 M CB -0.226 32.333 32.600 -0.068 0.000 1.472 614 M HN 0.034 nan 8.290 nan 0.000 0.501 615 D N 1.875 122.139 120.400 -0.227 0.000 2.737 615 D HA -0.156 4.486 4.640 0.004 0.000 0.238 615 D C -1.046 175.194 176.300 -0.100 0.000 1.157 615 D CA 0.429 54.328 54.000 -0.168 0.000 0.694 615 D CB -0.748 39.964 40.800 -0.147 0.000 1.021 615 D HN 0.289 nan 8.370 nan 0.000 0.420 616 L N 0.400 121.570 121.223 -0.088 0.000 2.399 616 L HA 0.367 4.710 4.340 0.004 0.000 0.265 616 L C 0.921 177.739 176.870 -0.086 0.000 1.089 616 L CA -0.915 53.914 54.840 -0.018 0.000 0.802 616 L CB 0.833 42.951 42.059 0.100 0.000 1.180 616 L HN 0.078 nan 8.230 nan 0.000 0.454 617 D N 2.250 122.634 120.400 -0.027 0.000 2.383 617 D HA 0.102 4.744 4.640 0.004 0.000 0.245 617 D C 0.388 176.592 176.300 -0.161 0.000 1.263 617 D CA 0.269 54.230 54.000 -0.065 0.000 0.936 617 D CB 0.677 41.482 40.800 0.008 0.000 1.053 617 D HN 0.357 nan 8.370 nan 0.000 0.507 618 M N 2.644 121.995 119.600 -0.414 0.000 2.505 618 M HA 0.152 4.635 4.480 0.004 0.000 0.230 618 M C 1.680 177.730 176.300 -0.417 0.000 1.153 618 M CA -0.132 54.638 55.300 -0.883 0.000 0.997 618 M CB 0.467 32.361 32.600 -1.176 0.000 1.606 618 M HN 0.168 nan 8.290 nan 0.000 0.481 619 R N 1.827 122.219 120.500 -0.179 0.000 2.090 619 R HA -0.021 4.322 4.340 0.004 0.000 0.228 619 R C 0.277 176.587 176.300 0.017 0.000 1.110 619 R CA 0.955 57.011 56.100 -0.074 0.000 0.973 619 R CB 0.020 30.291 30.300 -0.047 0.000 0.869 619 R HN 0.346 nan 8.270 nan 0.000 0.440 620 K N -0.417 120.035 120.400 0.086 0.000 2.468 620 K HA 0.235 4.557 4.320 0.004 0.000 0.252 620 K C 0.387 177.141 176.600 0.256 0.000 0.932 620 K CA -0.387 55.985 56.287 0.142 0.000 0.794 620 K CB 1.947 34.499 32.500 0.088 0.000 1.241 620 K HN -0.139 nan 8.250 nan 0.000 0.428 621 T N -1.372 113.322 114.554 0.233 0.000 2.778 621 T HA -0.255 4.098 4.350 0.004 0.000 0.269 621 T C 1.822 176.578 174.700 0.094 0.000 1.050 621 T CA 1.929 64.131 62.100 0.170 0.000 1.137 621 T CB -0.645 68.264 68.868 0.068 0.000 0.860 621 T HN 0.679 nan 8.240 nan 0.000 0.468 622 S N 1.966 117.719 115.700 0.089 0.000 2.584 622 S HA -0.074 4.398 4.470 0.004 0.000 0.240 622 S C 2.071 176.718 174.600 0.078 0.000 0.975 622 S CA 0.880 59.116 58.200 0.061 0.000 0.949 622 S CB -0.922 62.308 63.200 0.050 0.000 0.761 622 S HN 0.826 nan 8.310 nan 0.000 0.536 623 S N 1.611 117.393 115.700 0.137 0.000 2.527 623 S HA 0.222 4.694 4.470 0.004 0.000 0.222 623 S C 0.962 175.646 174.600 0.140 0.000 0.985 623 S CA 0.156 58.448 58.200 0.153 0.000 0.921 623 S CB -0.969 62.364 63.200 0.221 0.000 0.772 623 S HN 0.625 nan 8.310 nan 0.000 0.529 624 L N 0.962 122.231 121.223 0.075 0.000 3.737 624 L HA -0.173 4.170 4.340 0.004 0.000 0.418 624 L C 1.595 178.461 176.870 -0.006 0.000 1.216 624 L CA 0.723 55.545 54.840 -0.029 0.000 0.915 624 L CB -2.445 39.612 42.059 -0.003 0.000 1.834 624 L HN 0.751 nan 8.230 nan 0.000 0.943 625 W N -0.137 121.178 121.300 0.025 0.000 2.402 625 W HA -0.109 4.553 4.660 0.004 0.000 0.286 625 W C 1.693 178.235 176.519 0.038 0.000 1.221 625 W CA 1.125 58.487 57.345 0.029 0.000 1.257 625 W CB -0.616 28.852 29.460 0.014 0.000 1.120 625 W HN 0.282 nan 8.180 nan 0.000 0.551 626 K N 1.041 120.924 120.400 -0.861 0.000 2.057 626 K HA -0.137 4.185 4.320 0.004 0.000 0.206 626 K C 1.516 177.960 176.600 -0.259 0.000 1.050 626 K CA 2.208 58.046 56.287 -0.748 0.000 0.935 626 K CB -0.282 31.649 32.500 -0.947 0.000 0.715 626 K HN 0.021 nan 8.250 nan 0.000 0.439 627 D N 0.760 121.040 120.400 -0.201 0.000 2.117 627 D HA -0.144 4.499 4.640 0.004 0.000 0.197 627 D C 1.990 178.294 176.300 0.007 0.000 0.987 627 D CA 1.052 55.004 54.000 -0.080 0.000 0.829 627 D CB -0.006 40.755 40.800 -0.065 0.000 0.961 627 D HN 0.191 nan 8.370 nan 0.000 0.460 628 Q N 0.216 120.046 119.800 0.049 0.000 2.050 628 Q HA -0.095 4.247 4.340 0.004 0.000 0.202 628 Q C 2.313 178.412 176.000 0.164 0.000 0.980 628 Q CA 1.365 57.239 55.803 0.118 0.000 0.840 628 Q CB -0.207 28.621 28.738 0.150 0.000 0.898 628 Q HN 0.309 nan 8.270 nan 0.000 0.424 629 A N 0.856 123.784 122.820 0.180 0.000 1.969 629 A HA -0.162 4.160 4.320 0.004 0.000 0.218 629 A C 2.044 179.752 177.584 0.206 0.000 1.169 629 A CA 0.986 53.164 52.037 0.235 0.000 0.635 629 A CB -0.525 18.632 19.000 0.262 0.000 0.810 629 A HN 0.326 nan 8.150 nan 0.000 0.445 630 L N -0.037 121.256 121.223 0.118 0.000 2.017 630 L HA -0.116 4.227 4.340 0.004 0.000 0.208 630 L C 2.397 179.330 176.870 0.105 0.000 1.073 630 L CA 1.931 56.824 54.840 0.088 0.000 0.745 630 L CB -0.563 41.501 42.059 0.009 0.000 0.894 630 L HN 0.156 nan 8.230 nan 0.000 0.432 631 V N -0.094 119.882 119.914 0.103 0.000 2.287 631 V HA -0.266 3.857 4.120 0.004 0.000 0.248 631 V C 2.683 178.863 176.094 0.144 0.000 1.053 631 V CA 1.874 64.239 62.300 0.109 0.000 1.027 631 V CB -0.751 31.136 31.823 0.107 0.000 0.646 631 V HN 0.460 nan 8.190 nan 0.000 0.447 632 E N 0.067 120.400 120.200 0.221 0.000 2.058 632 E HA -0.206 4.146 4.350 0.004 0.000 0.194 632 E C 2.140 178.893 176.600 0.255 0.000 0.997 632 E CA 1.572 58.159 56.400 0.312 0.000 0.801 632 E CB -0.471 29.500 29.700 0.453 0.000 0.746 632 E HN 0.591 nan 8.360 nan 0.000 0.450 633 I N 1.658 122.411 120.570 0.305 0.000 2.208 633 I HA -0.281 3.891 4.170 0.004 0.000 0.245 633 I C 2.097 178.293 176.117 0.132 0.000 1.097 633 I CA 0.976 62.468 61.300 0.320 0.000 1.363 633 I CB -0.314 37.924 38.000 0.397 0.000 1.051 633 I HN 0.084 nan 8.210 nan 0.000 0.413 634 N N 0.669 119.421 118.700 0.087 0.000 2.331 634 N HA -0.046 4.696 4.740 0.004 0.000 0.180 634 N C 1.959 177.456 175.510 -0.022 0.000 1.019 634 N CA 1.134 54.193 53.050 0.015 0.000 0.881 634 N CB 0.087 38.584 38.487 0.018 0.000 0.972 634 N HN 0.377 nan 8.380 nan 0.000 0.435 635 I N 1.207 121.753 120.570 -0.039 0.000 2.252 635 I HA -0.196 3.976 4.170 0.004 0.000 0.245 635 I C 2.426 178.413 176.117 -0.216 0.000 1.102 635 I CA 0.628 61.847 61.300 -0.134 0.000 1.385 635 I CB -0.207 37.667 38.000 -0.210 0.000 1.064 635 I HN 0.035 nan 8.210 nan 0.000 0.414 636 A N 0.400 123.044 122.820 -0.292 0.000 1.902 636 A HA -0.153 4.169 4.320 0.004 0.000 0.217 636 A C 2.430 179.963 177.584 -0.085 0.000 1.181 636 A CA 1.694 53.514 52.037 -0.362 0.000 0.623 636 A CB -0.930 17.539 19.000 -0.885 0.000 0.818 636 A HN 0.230 nan 8.150 nan 0.000 0.443 637 V N 0.079 119.969 119.914 -0.040 0.000 2.261 637 V HA -0.264 3.859 4.120 0.004 0.000 0.246 637 V C 2.596 178.689 176.094 -0.001 0.000 1.047 637 V CA 2.034 64.337 62.300 0.004 0.000 1.015 637 V CB -0.768 30.964 31.823 -0.151 0.000 0.642 637 V HN 0.573 nan 8.190 nan 0.000 0.446 638 L N -1.302 119.888 121.223 -0.054 0.000 2.017 638 L HA -0.229 4.113 4.340 0.004 0.000 0.208 638 L C 2.514 179.416 176.870 0.052 0.000 1.073 638 L CA 2.195 57.017 54.840 -0.030 0.000 0.745 638 L CB -0.765 41.274 42.059 -0.032 0.000 0.894 638 L HN 0.431 nan 8.230 nan 0.000 0.432 639 Y N 0.694 120.943 120.300 -0.086 0.000 2.128 639 Y HA -0.302 4.251 4.550 0.004 0.000 0.284 639 Y C 2.783 178.667 175.900 -0.027 0.000 1.154 639 Y CA 1.836 59.877 58.100 -0.097 0.000 1.149 639 Y CB -0.373 37.959 38.460 -0.212 0.000 0.976 639 Y HN 0.076 nan 8.280 nan 0.000 0.505 640 S N 0.223 115.885 115.700 -0.063 0.000 2.359 640 S HA -0.180 4.292 4.470 0.004 0.000 0.224 640 S C 1.790 176.356 174.600 -0.057 0.000 1.035 640 S CA 1.570 59.708 58.200 -0.103 0.000 1.018 640 S CB -0.790 62.465 63.200 0.091 0.000 0.876 640 S HN 0.436 nan 8.310 nan 0.000 0.448 641 F N 1.928 121.805 119.950 -0.122 0.000 2.102 641 F HA -0.102 4.428 4.527 0.004 0.000 0.298 641 F C 2.688 178.417 175.800 -0.118 0.000 1.105 641 F CA 1.105 59.055 58.000 -0.083 0.000 1.239 641 F CB -0.820 38.157 39.000 -0.038 0.000 0.991 641 F HN 0.209 nan 8.300 nan 0.000 0.474 642 Q N -0.554 119.274 119.800 0.045 0.000 2.084 642 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 642 Q C 2.377 178.294 176.000 -0.138 0.000 0.978 642 Q CA 1.935 57.710 55.803 -0.047 0.000 0.844 642 Q CB -0.396 28.310 28.738 -0.053 0.000 0.898 642 Q HN 0.273 nan 8.270 nan 0.000 0.426 643 S N 1.090 116.625 115.700 -0.274 0.000 2.368 643 S HA -0.135 4.338 4.470 0.004 0.000 0.225 643 S C 1.049 175.535 174.600 -0.191 0.000 1.030 643 S CA 1.358 59.376 58.200 -0.304 0.000 0.999 643 S CB -0.164 62.722 63.200 -0.523 0.000 0.844 643 S HN 0.335 nan 8.310 nan 0.000 0.459 644 D N 0.728 121.020 120.400 -0.180 0.000 2.349 644 D HA 0.124 4.767 4.640 0.004 0.000 0.224 644 D C -0.024 176.207 176.300 -0.116 0.000 1.029 644 D CA 0.166 54.077 54.000 -0.148 0.000 0.879 644 D CB -0.149 40.541 40.800 -0.184 0.000 0.906 644 D HN 0.314 nan 8.370 nan 0.000 0.528 645 K N -0.394 119.948 120.400 -0.096 0.000 3.244 645 K HA -0.141 4.182 4.320 0.004 0.000 0.270 645 K C -0.966 175.599 176.600 -0.059 0.000 1.016 645 K CA 0.092 56.337 56.287 -0.070 0.000 0.754 645 K CB -1.518 30.941 32.500 -0.067 0.000 1.326 645 K HN 0.014 nan 8.250 nan 0.000 0.465 646 V N 1.168 121.060 119.914 -0.037 0.000 2.448 646 V HA 0.144 4.267 4.120 0.004 0.000 0.295 646 V C 0.716 176.890 176.094 0.132 0.000 1.025 646 V CA -0.769 61.534 62.300 0.005 0.000 0.859 646 V CB 1.960 33.705 31.823 -0.129 0.000 0.988 646 V HN 0.294 nan 8.190 nan 0.000 0.431 647 T N 6.358 120.953 114.554 0.069 0.000 2.933 647 T HA 0.350 4.702 4.350 0.004 0.000 0.306 647 T C -0.234 174.561 174.700 0.158 0.000 1.045 647 T CA 1.037 63.124 62.100 -0.021 0.000 1.143 647 T CB 0.015 68.741 68.868 -0.237 0.000 1.003 647 T HN 0.590 nan 8.240 nan 0.000 0.540 648 I N 2.216 122.812 120.570 0.043 0.000 2.842 648 I HA 0.546 4.718 4.170 0.004 0.000 0.296 648 I C -1.665 174.486 176.117 0.056 0.000 1.538 648 I CA -0.871 60.489 61.300 0.101 0.000 0.994 648 I CB 1.778 39.764 38.000 -0.023 0.000 1.372 648 I HN 0.454 nan 8.210 nan 0.000 0.478 649 V N 5.305 125.299 119.914 0.134 0.000 2.709 649 V HA 0.488 4.610 4.120 0.004 0.000 0.308 649 V C -1.116 175.019 176.094 0.068 0.000 1.062 649 V CA -0.270 62.100 62.300 0.117 0.000 0.901 649 V CB 2.251 34.218 31.823 0.240 0.000 1.003 649 V HN 0.870 nan 8.190 nan 0.000 0.425 650 D N 3.923 124.337 120.400 0.024 0.000 2.358 650 D HA 0.174 4.816 4.640 0.004 0.000 0.244 650 D C 1.264 177.538 176.300 -0.043 0.000 1.163 650 D CA 0.142 54.127 54.000 -0.025 0.000 0.945 650 D CB 0.465 41.214 40.800 -0.085 0.000 1.152 650 D HN 0.732 nan 8.370 nan 0.000 0.451 651 H N -0.075 118.916 119.070 -0.132 0.000 2.491 651 H HA -0.128 4.430 4.556 0.004 0.000 0.290 651 H C 0.954 176.187 175.328 -0.158 0.000 1.050 651 H CA 1.197 57.141 56.048 -0.174 0.000 1.309 651 H CB -0.522 29.082 29.762 -0.264 0.000 1.392 651 H HN 0.516 nan 8.280 nan 0.000 0.554 652 H N 0.804 119.705 119.070 -0.281 0.000 2.307 652 H HA -0.067 4.492 4.556 0.004 0.000 0.303 652 H C 2.483 177.797 175.328 -0.023 0.000 1.073 652 H CA 1.421 57.391 56.048 -0.131 0.000 1.338 652 H CB -0.221 29.427 29.762 -0.190 0.000 1.389 652 H HN 0.384 nan 8.280 nan 0.000 0.503 653 S N 0.533 116.290 115.700 0.094 0.000 2.368 653 S HA -0.126 4.347 4.470 0.004 0.000 0.225 653 S C 2.417 177.087 174.600 0.116 0.000 1.030 653 S CA 1.189 59.444 58.200 0.091 0.000 0.999 653 S CB -0.301 62.940 63.200 0.069 0.000 0.844 653 S HN 0.469 nan 8.310 nan 0.000 0.459 654 A N 0.838 123.727 122.820 0.116 0.000 1.902 654 A HA -0.081 4.241 4.320 0.004 0.000 0.217 654 A C 2.486 180.175 177.584 0.174 0.000 1.181 654 A CA 2.414 54.540 52.037 0.150 0.000 0.623 654 A CB -1.609 17.469 19.000 0.130 0.000 0.818 654 A HN 0.789 nan 8.150 nan 0.000 0.443 655 T N -2.266 112.377 114.554 0.149 0.000 2.857 655 T HA -0.111 4.241 4.350 0.004 0.000 0.266 655 T C 1.756 176.595 174.700 0.232 0.000 1.048 655 T CA 1.374 63.588 62.100 0.189 0.000 1.139 655 T CB -0.325 68.622 68.868 0.132 0.000 0.874 655 T HN 0.607 nan 8.240 nan 0.000 0.455 656 E N 1.154 121.461 120.200 0.179 0.000 2.058 656 E HA -0.153 4.200 4.350 0.004 0.000 0.194 656 E C 2.345 179.038 176.600 0.154 0.000 0.997 656 E CA 1.386 57.878 56.400 0.153 0.000 0.801 656 E CB -0.268 29.502 29.700 0.117 0.000 0.746 656 E HN 0.520 nan 8.360 nan 0.000 0.450 657 S N 0.023 115.822 115.700 0.165 0.000 2.382 657 S HA -0.145 4.328 4.470 0.004 0.000 0.228 657 S C 1.469 176.186 174.600 0.195 0.000 1.027 657 S CA 1.032 59.329 58.200 0.160 0.000 0.991 657 S CB -0.409 62.889 63.200 0.163 0.000 0.823 657 S HN 0.389 nan 8.310 nan 0.000 0.469 658 F N 2.237 122.260 119.950 0.122 0.000 2.171 658 F HA -0.081 4.448 4.527 0.004 0.000 0.300 658 F C 1.789 177.690 175.800 0.169 0.000 1.090 658 F CA 0.950 59.042 58.000 0.152 0.000 1.293 658 F CB -0.209 38.861 39.000 0.117 0.000 1.013 658 F HN 0.100 nan 8.300 nan 0.000 0.486 659 I N 0.667 121.300 120.570 0.104 0.000 2.226 659 I HA -0.275 3.897 4.170 0.004 0.000 0.245 659 I C 2.216 178.299 176.117 -0.056 0.000 1.100 659 I CA 1.480 62.791 61.300 0.017 0.000 1.374 659 I CB -1.251 36.819 38.000 0.116 0.000 1.057 659 I HN 0.202 nan 8.210 nan 0.000 0.413 660 K N -0.405 119.997 120.400 0.003 0.000 2.057 660 K HA -0.243 4.079 4.320 0.004 0.000 0.207 660 K C 2.181 178.763 176.600 -0.029 0.000 1.049 660 K CA 1.554 57.842 56.287 0.001 0.000 0.931 660 K CB -0.432 32.092 32.500 0.040 0.000 0.714 660 K HN 0.324 nan 8.250 nan 0.000 0.440 661 H N 1.007 120.000 119.070 -0.129 0.000 2.353 661 H HA -0.080 4.479 4.556 0.004 0.000 0.300 661 H C 2.065 177.265 175.328 -0.212 0.000 1.090 661 H CA 2.033 57.990 56.048 -0.151 0.000 1.327 661 H CB -0.046 29.616 29.762 -0.167 0.000 1.383 661 H HN 0.084 nan 8.280 nan 0.000 0.508 662 M N 0.099 119.395 119.600 -0.507 0.000 2.067 662 M HA -0.183 4.299 4.480 0.004 0.000 0.260 662 M C 2.080 178.312 176.300 -0.113 0.000 1.069 662 M CA 2.186 57.236 55.300 -0.415 0.000 1.117 662 M CB -0.058 32.300 32.600 -0.403 0.000 1.334 662 M HN 0.435 nan 8.290 nan 0.000 0.407 663 E N 0.091 120.228 120.200 -0.105 0.000 2.058 663 E HA -0.265 4.088 4.350 0.004 0.000 0.194 663 E C 1.713 178.308 176.600 -0.008 0.000 0.997 663 E CA 1.701 58.079 56.400 -0.037 0.000 0.801 663 E CB -0.296 29.373 29.700 -0.051 0.000 0.746 663 E HN 0.545 nan 8.360 nan 0.000 0.450 664 N N 0.761 119.420 118.700 -0.067 0.000 2.069 664 N HA -0.208 4.535 4.740 0.004 0.000 0.191 664 N C 1.639 177.105 175.510 -0.074 0.000 1.031 664 N CA 1.370 54.386 53.050 -0.056 0.000 0.852 664 N CB 0.044 38.499 38.487 -0.052 0.000 1.018 664 N HN 0.095 nan 8.380 nan 0.000 0.423 665 E N -0.667 119.418 120.200 -0.190 0.000 2.077 665 E HA -0.185 4.167 4.350 0.004 0.000 0.193 665 E C 1.853 178.377 176.600 -0.127 0.000 0.989 665 E CA 0.902 57.172 56.400 -0.216 0.000 0.800 665 E CB -0.449 29.005 29.700 -0.411 0.000 0.746 665 E HN 0.563 nan 8.360 nan 0.000 0.452 666 Y N 1.103 121.331 120.300 -0.120 0.000 2.181 666 Y HA -0.181 4.372 4.550 0.004 0.000 0.288 666 Y C 2.628 178.508 175.900 -0.033 0.000 1.146 666 Y CA 1.649 59.717 58.100 -0.053 0.000 1.164 666 Y CB -0.094 38.346 38.460 -0.034 0.000 0.982 666 Y HN -0.027 nan 8.280 nan 0.000 0.515 667 R N -1.110 119.456 120.500 0.111 0.000 2.073 667 R HA -0.124 4.218 4.340 0.004 0.000 0.229 667 R C 2.371 178.685 176.300 0.023 0.000 1.120 667 R CA 1.578 57.714 56.100 0.061 0.000 0.967 667 R CB -0.740 29.585 30.300 0.042 0.000 0.862 667 R HN 0.547 nan 8.270 nan 0.000 0.436 668 C N -1.402 117.899 119.300 0.002 0.000 2.590 668 C HA 0.324 4.786 4.460 0.004 0.000 0.272 668 C C 2.044 177.022 174.990 -0.020 0.000 1.338 668 C CA -0.264 58.753 59.018 -0.002 0.000 1.746 668 C CB -0.106 27.642 27.740 0.013 0.000 2.020 668 C HN 0.336 nan 8.230 nan 0.000 0.531 669 R N -0.048 120.418 120.500 -0.056 0.000 2.469 669 R HA 0.325 4.668 4.340 0.004 0.000 0.250 669 R C 1.565 177.794 176.300 -0.118 0.000 0.909 669 R CA 0.923 56.971 56.100 -0.086 0.000 1.050 669 R CB 0.429 30.656 30.300 -0.121 0.000 1.256 669 R HN 0.643 nan 8.270 nan 0.000 0.550 670 G N -0.189 108.537 108.800 -0.123 0.000 2.157 670 G HA2 -0.152 3.811 3.960 0.004 0.000 0.239 670 G HA3 -0.152 3.811 3.960 0.004 0.000 0.239 670 G C 0.158 174.876 174.900 -0.304 0.000 0.982 670 G CA -0.028 44.990 45.100 -0.136 0.000 0.650 670 G HN 0.810 nan 8.290 nan 0.000 0.527 671 G N -2.334 106.137 108.800 -0.548 0.000 2.337 671 G HA2 0.528 4.490 3.960 0.004 0.000 0.298 671 G HA3 0.528 4.490 3.960 0.004 0.000 0.298 671 G C -0.929 173.561 174.900 -0.685 0.000 1.335 671 G CA 0.417 44.889 45.100 -1.046 0.000 0.875 671 G HN 1.829 nan 8.290 nan 0.000 0.579 672 C N 2.320 121.296 119.300 -0.540 0.000 3.102 672 C HA 0.626 5.089 4.460 0.004 0.000 0.363 672 C C -2.503 172.395 174.990 -0.155 0.000 1.048 672 C CA -1.109 57.770 59.018 -0.232 0.000 1.330 672 C CB 0.722 28.383 27.740 -0.132 0.000 1.771 672 C HN 0.697 nan 8.230 nan 0.000 0.526 673 P HA 0.382 nan 4.420 nan 0.000 0.267 673 P C -0.582 176.611 177.300 -0.179 0.000 1.205 673 P CA 0.662 63.366 63.100 -0.660 0.000 0.765 673 P CB 1.094 32.183 31.700 -1.019 0.000 0.828 674 A N 2.531 125.323 122.820 -0.046 0.000 2.488 674 A HA 0.414 4.736 4.320 0.004 0.000 0.298 674 A C -1.086 176.558 177.584 0.100 0.000 1.044 674 A CA -0.559 51.545 52.037 0.111 0.000 0.693 674 A CB 1.349 20.550 19.000 0.335 0.000 1.272 674 A HN 0.458 nan 8.150 nan 0.000 0.402 675 D N 1.906 122.355 120.400 0.082 0.000 2.467 675 D HA 0.141 4.783 4.640 0.004 0.000 0.220 675 D C 0.786 177.219 176.300 0.221 0.000 1.103 675 D CA -0.512 53.568 54.000 0.134 0.000 0.886 675 D CB 0.333 41.167 40.800 0.057 0.000 1.025 675 D HN 0.595 nan 8.370 nan 0.000 0.514 676 W N 3.915 125.254 121.300 0.065 0.000 2.304 676 W HA -0.288 4.374 4.660 0.004 0.000 0.315 676 W C 1.723 178.276 176.519 0.058 0.000 1.233 676 W CA 1.336 58.707 57.345 0.044 0.000 1.261 676 W CB -0.029 29.436 29.460 0.010 0.000 1.150 676 W HN 0.300 nan 8.180 nan 0.000 0.494 677 V N -0.458 119.762 119.914 0.510 0.000 2.380 677 V HA -0.333 3.790 4.120 0.004 0.000 0.251 677 V C 1.612 177.816 176.094 0.184 0.000 1.063 677 V CA 2.199 64.736 62.300 0.396 0.000 1.055 677 V CB -0.963 31.100 31.823 0.401 0.000 0.657 677 V HN 0.329 nan 8.190 nan 0.000 0.455 678 W N -1.380 119.912 121.300 -0.013 0.000 2.630 678 W HA 0.208 4.870 4.660 0.004 0.000 0.271 678 W C 2.215 178.633 176.519 -0.169 0.000 1.244 678 W CA 0.024 57.329 57.345 -0.067 0.000 1.353 678 W CB -0.134 29.307 29.460 -0.033 0.000 1.080 678 W HN 0.079 nan 8.180 nan 0.000 0.594 679 I N -0.038 120.505 120.570 -0.045 0.000 2.252 679 I HA -0.106 4.067 4.170 0.004 0.000 0.245 679 I C 0.703 176.617 176.117 -0.338 0.000 1.102 679 I CA 0.839 61.981 61.300 -0.262 0.000 1.385 679 I CB -1.617 36.151 38.000 -0.386 0.000 1.064 679 I HN -0.422 nan 8.210 nan 0.000 0.414 680 V N 3.847 123.462 119.914 -0.499 0.000 2.529 680 V HA 0.035 4.158 4.120 0.004 0.000 0.292 680 V C -1.904 174.000 176.094 -0.318 0.000 1.028 680 V CA -0.924 61.069 62.300 -0.511 0.000 1.074 680 V CB -0.158 31.116 31.823 -0.914 0.000 0.958 680 V HN 0.137 nan 8.190 nan 0.000 0.481 681 P HA 0.099 nan 4.420 nan 0.000 0.267 681 P C -1.798 175.357 177.300 -0.242 0.000 1.200 681 P CA -1.015 61.944 63.100 -0.235 0.000 0.772 681 P CB 0.067 31.626 31.700 -0.235 0.000 0.855 682 P HA -0.017 nan 4.420 nan 0.000 0.242 682 P C -0.058 177.122 177.300 -0.200 0.000 1.197 682 P CA 1.151 64.123 63.100 -0.213 0.000 0.765 682 P CB -0.037 31.534 31.700 -0.215 0.000 0.936 683 M N -4.939 114.505 119.600 -0.260 0.000 2.569 683 M HA 0.499 4.982 4.480 0.004 0.000 0.279 683 M C -0.366 175.807 176.300 -0.212 0.000 1.253 683 M CA -0.645 54.520 55.300 -0.225 0.000 0.867 683 M CB 1.867 34.315 32.600 -0.254 0.000 1.727 683 M HN -0.372 nan 8.290 nan 0.000 0.467 684 S N 0.618 116.252 115.700 -0.110 0.000 3.521 684 S HA -0.187 4.285 4.470 0.004 0.000 0.362 684 S C 1.118 175.682 174.600 -0.060 0.000 1.044 684 S CA 0.891 59.067 58.200 -0.041 0.000 1.091 684 S CB -1.930 61.318 63.200 0.081 0.000 0.908 684 S HN 1.192 nan 8.310 nan 0.000 0.473 685 G N 2.302 111.041 108.800 -0.103 0.000 2.599 685 G HA2 -0.340 3.622 3.960 0.004 0.000 0.219 685 G HA3 -0.340 3.622 3.960 0.004 0.000 0.219 685 G C 1.474 176.254 174.900 -0.201 0.000 1.193 685 G CA 1.562 46.611 45.100 -0.084 0.000 0.778 685 G HN 1.254 nan 8.290 nan 0.000 0.589 686 S N 0.762 116.085 115.700 -0.627 0.000 2.515 686 S HA 0.017 4.489 4.470 0.004 0.000 0.231 686 S C 2.093 176.663 174.600 -0.050 0.000 0.987 686 S CA 0.991 58.691 58.200 -0.834 0.000 0.936 686 S CB -0.423 62.062 63.200 -1.192 0.000 0.766 686 S HN 0.768 nan 8.310 nan 0.000 0.528 687 I N 0.757 121.337 120.570 0.016 0.000 3.812 687 I HA 0.251 4.423 4.170 0.004 0.000 0.320 687 I C 0.333 176.583 176.117 0.222 0.000 1.276 687 I CA -0.281 61.100 61.300 0.135 0.000 1.164 687 I CB -0.620 37.455 38.000 0.125 0.000 1.009 687 I HN 0.217 nan 8.210 nan 0.000 0.431 688 T N -1.801 112.882 114.554 0.216 0.000 2.855 688 T HA 0.462 4.814 4.350 0.004 0.000 0.281 688 T C -1.571 173.310 174.700 0.302 0.000 1.007 688 T CA -1.951 60.291 62.100 0.236 0.000 1.009 688 T CB 1.926 70.886 68.868 0.153 0.000 0.983 688 T HN -0.108 nan 8.240 nan 0.000 0.455 689 P HA -0.128 nan 4.420 nan 0.000 0.218 689 P C 1.840 179.351 177.300 0.352 0.000 1.148 689 P CA 1.236 64.532 63.100 0.327 0.000 0.822 689 P CB -0.353 31.480 31.700 0.223 0.000 0.784 690 V N -3.320 116.745 119.914 0.252 0.000 2.469 690 V HA -0.227 3.895 4.120 0.004 0.000 0.251 690 V C 2.419 178.600 176.094 0.145 0.000 1.064 690 V CA 1.468 63.877 62.300 0.182 0.000 1.066 690 V CB -2.327 29.516 31.823 0.033 0.000 0.667 690 V HN -0.094 nan 8.190 nan 0.000 0.461 691 F N 1.738 121.672 119.950 -0.026 0.000 2.126 691 F HA -0.182 4.347 4.527 0.003 0.000 0.299 691 F C 2.497 178.413 175.800 0.195 0.000 1.096 691 F CA 2.301 60.291 58.000 -0.015 0.000 1.255 691 F CB -0.291 38.593 39.000 -0.193 0.000 0.997 691 F HN 0.266 nan 8.300 nan 0.000 0.479 692 H N -1.036 118.371 119.070 0.561 0.000 2.539 692 H HA 0.076 4.634 4.556 0.004 0.000 0.267 692 H C 0.343 175.914 175.328 0.404 0.000 0.982 692 H CA 0.266 56.590 56.048 0.461 0.000 1.146 692 H CB -0.167 29.842 29.762 0.411 0.000 1.382 692 H HN 0.257 nan 8.280 nan 0.000 0.577 693 Q N 2.027 122.104 119.800 0.460 0.000 2.303 693 Q HA 0.139 4.481 4.340 0.004 0.000 0.257 693 Q C -0.508 175.727 176.000 0.392 0.000 0.941 693 Q CA -0.346 55.682 55.803 0.375 0.000 0.931 693 Q CB 0.746 29.674 28.738 0.316 0.000 1.215 693 Q HN 0.236 nan 8.270 nan 0.000 0.437 694 E N 3.517 123.897 120.200 0.300 0.000 2.383 694 E HA 0.295 4.647 4.350 0.004 0.000 0.264 694 E C -0.467 176.272 176.600 0.232 0.000 1.050 694 E CA 0.219 56.757 56.400 0.231 0.000 0.896 694 E CB 0.853 30.675 29.700 0.203 0.000 0.982 694 E HN 0.609 nan 8.360 nan 0.000 0.424 695 M N 2.092 121.831 119.600 0.232 0.000 2.531 695 M HA 0.413 4.895 4.480 0.004 0.000 0.286 695 M C -1.152 175.273 176.300 0.209 0.000 1.232 695 M CA -0.680 54.777 55.300 0.262 0.000 0.877 695 M CB 1.830 34.634 32.600 0.339 0.000 1.726 695 M HN 0.232 nan 8.290 nan 0.000 0.463 696 L N 1.507 122.870 121.223 0.233 0.000 2.341 696 L HA 0.543 4.886 4.340 0.004 0.000 0.278 696 L C -0.650 176.306 176.870 0.143 0.000 1.005 696 L CA -0.464 54.511 54.840 0.225 0.000 0.818 696 L CB 1.858 44.119 42.059 0.337 0.000 1.259 696 L HN 0.716 nan 8.230 nan 0.000 0.418 697 N N 2.725 121.504 118.700 0.132 0.000 2.407 697 N HA 0.550 5.293 4.740 0.004 0.000 0.277 697 N C -1.782 173.790 175.510 0.104 0.000 0.995 697 N CA -0.409 52.646 53.050 0.007 0.000 0.903 697 N CB 1.393 39.902 38.487 0.038 0.000 1.218 697 N HN 0.487 nan 8.380 nan 0.000 0.487 698 Y N -0.018 120.296 120.300 0.024 0.000 2.638 698 Y HA 0.495 5.047 4.550 0.004 0.000 0.335 698 Y C -1.214 174.682 175.900 -0.008 0.000 1.155 698 Y CA -1.353 56.755 58.100 0.013 0.000 1.046 698 Y CB 0.846 39.325 38.460 0.033 0.000 1.303 698 Y HN 0.197 nan 8.280 nan 0.000 0.460 699 R N 2.131 122.725 120.500 0.157 0.000 2.255 699 R HA 0.678 5.020 4.340 0.004 0.000 0.326 699 R C -1.320 175.035 176.300 0.091 0.000 0.986 699 R CA -0.546 55.588 56.100 0.055 0.000 0.847 699 R CB 1.172 31.482 30.300 0.016 0.000 1.111 699 R HN 0.644 nan 8.270 nan 0.000 0.452 700 L N 1.793 123.042 121.223 0.045 0.000 2.333 700 L HA 0.574 4.917 4.340 0.004 0.000 0.269 700 L C 0.284 177.152 176.870 -0.003 0.000 1.010 700 L CA -0.891 53.975 54.840 0.045 0.000 0.818 700 L CB 2.302 44.390 42.059 0.049 0.000 1.306 700 L HN 0.661 nan 8.230 nan 0.000 0.430 701 T N -1.061 113.499 114.554 0.010 0.000 2.918 701 T HA 0.606 4.959 4.350 0.004 0.000 0.286 701 T C -2.650 172.075 174.700 0.042 0.000 1.026 701 T CA -2.212 59.885 62.100 -0.005 0.000 1.031 701 T CB 1.637 70.508 68.868 0.005 0.000 1.046 701 T HN 0.194 nan 8.240 nan 0.000 0.479 702 P HA 0.337 nan 4.420 nan 0.000 0.269 702 P C -0.546 176.653 177.300 -0.169 0.000 1.217 702 P CA -0.193 62.852 63.100 -0.093 0.000 0.783 702 P CB 0.461 32.091 31.700 -0.117 0.000 0.898 703 S N -0.156 115.386 115.700 -0.263 0.000 2.588 703 S HA 0.632 5.104 4.470 0.004 0.000 0.269 703 S C -1.403 172.945 174.600 -0.420 0.000 1.157 703 S CA -0.850 57.179 58.200 -0.285 0.000 0.824 703 S CB 0.645 63.758 63.200 -0.145 0.000 1.126 703 S HN 0.126 nan 8.310 nan 0.000 0.464 704 F N 1.375 121.244 119.950 -0.134 0.000 2.420 704 F HA 0.621 5.150 4.527 0.004 0.000 0.342 704 F C 0.810 176.499 175.800 -0.185 0.000 1.113 704 F CA -0.210 57.708 58.000 -0.136 0.000 1.059 704 F CB 1.366 40.259 39.000 -0.180 0.000 1.128 704 F HN 0.499 nan 8.300 nan 0.000 0.475 705 E N 2.316 122.532 120.200 0.027 0.000 2.336 705 E HA 0.291 4.643 4.350 0.004 0.000 0.267 705 E C -1.189 175.387 176.600 -0.040 0.000 0.906 705 E CA -0.875 55.470 56.400 -0.092 0.000 0.781 705 E CB 2.000 31.676 29.700 -0.040 0.000 1.261 705 E HN 0.514 nan 8.360 nan 0.000 0.436 706 Y N 0.817 121.123 120.300 0.010 0.000 2.300 706 Y HA 0.157 4.709 4.550 0.004 0.000 0.328 706 Y C 1.004 176.889 175.900 -0.026 0.000 1.270 706 Y CA -0.266 57.828 58.100 -0.010 0.000 1.352 706 Y CB 1.074 39.517 38.460 -0.030 0.000 1.286 706 Y HN 0.291 nan 8.280 nan 0.000 0.536 707 Q N 1.780 121.663 119.800 0.138 0.000 2.462 707 Q HA 0.515 4.858 4.340 0.004 0.000 0.285 707 Q C -3.071 172.878 176.000 -0.085 0.000 1.035 707 Q CA -2.371 53.439 55.803 0.012 0.000 0.799 707 Q CB 1.995 30.728 28.738 -0.009 0.000 1.452 707 Q HN 0.313 nan 8.270 nan 0.000 0.404 708 P HA 0.085 nan 4.420 nan 0.000 0.272 708 P C -0.745 176.310 177.300 -0.407 0.000 1.223 708 P CA -0.111 62.848 63.100 -0.235 0.000 0.784 708 P CB 0.512 32.097 31.700 -0.193 0.000 0.923 709 D N 3.149 123.181 120.400 -0.614 0.000 2.488 709 D HA -0.019 4.623 4.640 0.004 0.000 0.238 709 D C -0.949 174.683 176.300 -1.113 0.000 1.138 709 D CA -0.838 52.486 54.000 -1.126 0.000 0.873 709 D CB 0.555 40.199 40.800 -1.927 0.000 1.183 709 D HN 0.297 nan 8.370 nan 0.000 0.458 710 P HA -0.160 nan 4.420 nan 0.000 0.216 710 P C 1.440 178.195 177.300 -0.908 0.000 1.150 710 P CA 1.274 63.754 63.100 -1.033 0.000 0.837 710 P CB -0.183 30.615 31.700 -1.502 0.000 0.786 711 W N 0.578 121.384 121.300 -0.823 0.000 2.468 711 W HA 0.021 4.684 4.660 0.004 0.000 0.262 711 W C 1.327 177.848 176.519 0.003 0.000 1.241 711 W CA 0.469 57.661 57.345 -0.254 0.000 1.232 711 W CB -2.089 27.416 29.460 0.075 0.000 1.124 711 W HN -0.140 nan 8.180 nan 0.000 0.597 712 N N 0.258 118.814 118.700 -0.239 0.000 2.424 712 N HA -0.046 4.696 4.740 0.004 0.000 0.178 712 N C 1.582 177.069 175.510 -0.038 0.000 1.060 712 N CA 2.016 55.021 53.050 -0.075 0.000 0.901 712 N CB -0.222 38.150 38.487 -0.191 0.000 0.979 712 N HN 0.495 nan 8.380 nan 0.000 0.451 713 T N -3.696 110.803 114.554 -0.092 0.000 2.959 713 T HA 0.062 4.414 4.350 0.004 0.000 0.254 713 T C 0.559 175.269 174.700 0.017 0.000 1.003 713 T CA -0.214 61.860 62.100 -0.044 0.000 0.950 713 T CB -0.153 68.658 68.868 -0.094 0.000 1.090 713 T HN 0.040 nan 8.240 nan 0.000 0.503 714 H N 1.736 120.754 119.070 -0.088 0.000 2.886 714 H HA 0.422 4.981 4.556 0.004 0.000 0.329 714 H C -0.489 174.805 175.328 -0.057 0.000 1.044 714 H CA -0.241 55.743 56.048 -0.105 0.000 1.456 714 H CB 0.575 30.246 29.762 -0.152 0.000 1.464 714 H HN 0.051 nan 8.280 nan 0.000 0.573 715 V N 7.310 126.851 119.914 -0.621 0.000 2.322 715 V HA 0.007 4.130 4.120 0.004 0.000 0.258 715 V C -0.262 175.418 176.094 -0.691 0.000 1.074 715 V CA -0.553 61.496 62.300 -0.419 0.000 0.909 715 V CB -0.850 30.830 31.823 -0.238 0.000 1.090 715 V HN 0.729 nan 8.190 nan 0.000 0.486 716 W N 4.642 125.729 121.300 -0.356 0.000 2.264 716 W HA 0.198 4.861 4.660 0.004 0.000 0.331 716 W C 1.275 177.733 176.519 -0.102 0.000 1.364 716 W CA -0.184 57.064 57.345 -0.161 0.000 1.253 716 W CB 0.460 29.936 29.460 0.026 0.000 1.215 716 W HN 0.456 nan 8.180 nan 0.000 0.561 717 K N 2.400 122.890 120.400 0.149 0.000 2.323 717 K HA 0.289 4.611 4.320 0.004 0.000 0.197 717 K C 0.981 177.661 176.600 0.134 0.000 1.043 717 K CA 0.652 56.996 56.287 0.095 0.000 0.997 717 K CB 0.179 32.705 32.500 0.043 0.000 0.807 717 K HN 0.696 nan 8.250 nan 0.000 0.497 718 G N 0.000 108.933 108.800 0.221 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.192 45.100 0.154 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925