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 3n63_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY 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 0.000 176.043 176.300 -0.429 0.000 0.893 299 R CA 0.000 55.832 56.100 -0.446 0.000 0.921 299 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 300 F N 3.870 123.894 119.950 0.124 0.000 2.495 300 F HA 0.573 5.102 4.527 0.004 0.000 0.327 300 F C -0.048 175.812 175.800 0.101 0.000 1.103 300 F CA -0.917 57.169 58.000 0.144 0.000 0.949 300 F CB 1.667 40.713 39.000 0.077 0.000 1.142 300 F HN 0.050 nan 8.300 nan 0.000 0.457 301 L N 3.578 124.965 121.223 0.272 0.000 2.362 301 L HA 0.490 4.832 4.340 0.004 0.000 0.275 301 L C -0.671 176.290 176.870 0.150 0.000 0.998 301 L CA -0.915 53.981 54.840 0.093 0.000 0.820 301 L CB 2.066 44.033 42.059 -0.152 0.000 1.270 301 L HN 0.585 nan 8.230 nan 0.000 0.415 302 K N 3.189 123.651 120.400 0.104 0.000 2.156 302 K HA 0.593 4.915 4.320 0.004 0.000 0.271 302 K C -0.670 175.973 176.600 0.072 0.000 0.995 302 K CA -0.643 55.693 56.287 0.081 0.000 0.890 302 K CB 2.512 35.035 32.500 0.039 0.000 1.073 302 K HN 0.410 nan 8.250 nan 0.000 0.454 303 V N -0.632 119.310 119.914 0.046 0.000 2.715 303 V HA 0.592 4.714 4.120 0.004 0.000 0.310 303 V C -0.651 175.415 176.094 -0.046 0.000 1.054 303 V CA -0.917 61.405 62.300 0.037 0.000 0.928 303 V CB 1.703 33.573 31.823 0.078 0.000 1.007 303 V HN 0.796 nan 8.190 nan 0.000 0.437 304 K N 2.848 123.229 120.400 -0.031 0.000 2.371 304 K HA 0.433 4.756 4.320 0.004 0.000 0.251 304 K C -1.035 175.490 176.600 -0.125 0.000 0.934 304 K CA -0.705 55.471 56.287 -0.186 0.000 0.798 304 K CB 1.867 34.123 32.500 -0.406 0.000 1.204 304 K HN 0.921 nan 8.250 nan 0.000 0.427 305 N N 3.832 122.441 118.700 -0.153 0.000 2.426 305 N HA 0.097 4.839 4.740 0.004 0.000 0.257 305 N C -0.251 175.215 175.510 -0.072 0.000 1.002 305 N CA -0.276 52.776 53.050 0.004 0.000 0.942 305 N CB 0.500 39.008 38.487 0.035 0.000 1.112 305 N HN 0.662 nan 8.380 nan 0.000 0.499 306 W N 2.140 123.530 121.300 0.150 0.000 2.937 306 W HA 0.086 4.748 4.660 0.003 0.000 0.245 306 W C 1.890 178.436 176.519 0.046 0.000 1.306 306 W CA -0.143 57.280 57.345 0.131 0.000 1.470 306 W CB 0.391 29.980 29.460 0.215 0.000 1.132 306 W HN 0.639 nan 8.180 nan 0.000 0.675 307 E N -0.334 119.956 120.200 0.150 0.000 2.140 307 E HA -0.093 4.260 4.350 0.004 0.000 0.191 307 E C 2.203 178.800 176.600 -0.005 0.000 0.973 307 E CA 1.918 58.300 56.400 -0.030 0.000 0.829 307 E CB -0.085 29.563 29.700 -0.086 0.000 0.781 307 E HN 0.112 nan 8.360 nan 0.000 0.466 308 T N -3.405 111.148 114.554 -0.001 0.000 2.985 308 T HA 0.164 4.516 4.350 0.004 0.000 0.254 308 T C 0.199 174.861 174.700 -0.064 0.000 1.021 308 T CA 0.365 62.450 62.100 -0.025 0.000 0.957 308 T CB 0.214 69.073 68.868 -0.015 0.000 1.047 308 T HN -0.020 nan 8.240 nan 0.000 0.511 309 D N 0.284 120.617 120.400 -0.111 0.000 2.978 309 D HA -0.127 4.515 4.640 0.004 0.000 0.205 309 D C -0.017 176.184 176.300 -0.165 0.000 1.093 309 D CA 0.633 54.525 54.000 -0.181 0.000 1.006 309 D CB -2.001 38.714 40.800 -0.142 0.000 1.116 309 D HN 0.476 nan 8.370 nan 0.000 0.419 310 V N 0.880 120.719 119.914 -0.125 0.000 2.617 310 V HA 0.103 4.225 4.120 0.004 0.000 0.304 310 V C 0.985 176.988 176.094 -0.151 0.000 1.040 310 V CA 0.122 62.351 62.300 -0.118 0.000 1.149 310 V CB 1.470 33.237 31.823 -0.093 0.000 0.914 310 V HN -0.034 nan 8.190 nan 0.000 0.487 311 V N 7.000 126.828 119.914 -0.143 0.000 2.448 311 V HA 0.506 4.628 4.120 0.004 0.000 0.295 311 V C -0.078 175.929 176.094 -0.146 0.000 1.025 311 V CA -0.442 61.771 62.300 -0.146 0.000 0.859 311 V CB 1.611 33.359 31.823 -0.125 0.000 0.988 311 V HN 0.637 nan 8.190 nan 0.000 0.431 312 L N 3.498 124.605 121.223 -0.193 0.000 2.322 312 L HA 0.737 5.080 4.340 0.004 0.000 0.269 312 L C -0.048 176.795 176.870 -0.045 0.000 1.012 312 L CA -0.491 54.203 54.840 -0.242 0.000 0.815 312 L CB 2.392 44.001 42.059 -0.750 0.000 1.295 312 L HN 0.510 nan 8.230 nan 0.000 0.438 313 T N -0.176 114.461 114.554 0.139 0.000 2.809 313 T HA 0.226 4.578 4.350 0.004 0.000 0.284 313 T C -0.944 174.010 174.700 0.423 0.000 0.992 313 T CA -0.501 61.740 62.100 0.236 0.000 0.957 313 T CB 1.459 70.388 68.868 0.103 0.000 0.942 313 T HN 0.447 nan 8.240 nan 0.000 0.439 314 D N 2.166 122.821 120.400 0.425 0.000 2.233 314 D HA 0.266 4.909 4.640 0.004 0.000 0.240 314 D C 0.803 177.321 176.300 0.363 0.000 1.074 314 D CA -0.357 53.848 54.000 0.342 0.000 0.838 314 D CB 1.689 42.702 40.800 0.356 0.000 1.124 314 D HN 0.623 nan 8.370 nan 0.000 0.475 315 T N 1.013 115.670 114.554 0.172 0.000 2.955 315 T HA -0.027 4.326 4.350 0.004 0.000 0.251 315 T C 1.836 176.372 174.700 -0.272 0.000 1.002 315 T CA -0.245 61.847 62.100 -0.013 0.000 0.970 315 T CB 0.065 68.979 68.868 0.076 0.000 1.091 315 T HN 0.248 nan 8.240 nan 0.000 0.495 316 L N 3.173 124.308 121.223 -0.146 0.000 2.191 316 L HA -0.083 4.259 4.340 0.004 0.000 0.212 316 L C 2.574 179.239 176.870 -0.343 0.000 1.103 316 L CA 1.768 56.511 54.840 -0.162 0.000 0.769 316 L CB -0.874 41.166 42.059 -0.031 0.000 0.908 316 L HN 0.567 nan 8.230 nan 0.000 0.438 317 H N -1.211 117.533 119.070 -0.543 0.000 2.489 317 H HA -0.174 4.385 4.556 0.004 0.000 0.295 317 H C 1.913 176.945 175.328 -0.493 0.000 1.082 317 H CA 1.593 57.028 56.048 -1.022 0.000 1.295 317 H CB -0.756 28.484 29.762 -0.870 0.000 1.380 317 H HN 0.445 nan 8.280 nan 0.000 0.548 318 L N 0.394 121.108 121.223 -0.849 0.000 2.275 318 L HA -0.075 4.267 4.340 0.004 0.000 0.215 318 L C 1.949 178.660 176.870 -0.265 0.000 1.119 318 L CA 0.847 55.390 54.840 -0.495 0.000 0.790 318 L CB -0.206 41.560 42.059 -0.489 0.000 0.919 318 L HN 0.072 nan 8.230 nan 0.000 0.443 319 K N -0.003 120.256 120.400 -0.234 0.000 2.476 319 K HA 0.134 4.456 4.320 0.004 0.000 0.196 319 K C 0.677 177.239 176.600 -0.063 0.000 1.025 319 K CA 0.029 56.246 56.287 -0.117 0.000 1.138 319 K CB 0.209 32.661 32.500 -0.080 0.000 0.860 319 K HN 0.056 nan 8.250 nan 0.000 0.515 320 S N 0.501 116.144 115.700 -0.096 0.000 2.585 320 S HA 0.149 4.621 4.470 0.004 0.000 0.273 320 S C 1.124 175.729 174.600 0.009 0.000 1.339 320 S CA 0.087 58.283 58.200 -0.007 0.000 1.028 320 S CB 0.721 63.904 63.200 -0.030 0.000 0.906 320 S HN 0.485 nan 8.310 nan 0.000 0.528 321 T N 2.805 117.382 114.554 0.039 0.000 3.364 321 T HA 0.349 4.702 4.350 0.004 0.000 0.179 321 T C 0.952 175.669 174.700 0.029 0.000 0.939 321 T CA -0.364 61.752 62.100 0.026 0.000 1.094 321 T CB -0.946 67.938 68.868 0.028 0.000 1.532 321 T HN 0.495 nan 8.240 nan 0.000 0.346 322 L N 1.417 122.659 121.223 0.032 0.000 2.332 322 L HA 0.388 4.730 4.340 0.004 0.000 0.219 322 L C 0.497 177.388 176.870 0.035 0.000 1.199 322 L CA -0.357 54.499 54.840 0.027 0.000 0.830 322 L CB -0.301 41.770 42.059 0.020 0.000 1.192 322 L HN 0.414 nan 8.230 nan 0.000 0.571 323 E N -1.244 118.974 120.200 0.031 0.000 2.212 323 E HA 0.205 4.557 4.350 0.004 0.000 0.270 323 E C 0.329 176.953 176.600 0.040 0.000 0.956 323 E CA 0.024 56.445 56.400 0.034 0.000 0.825 323 E CB 1.714 31.430 29.700 0.026 0.000 1.167 323 E HN 0.704 nan 8.360 nan 0.000 0.400 324 T N -1.350 113.231 114.554 0.046 0.000 3.054 324 T HA 0.188 4.541 4.350 0.004 0.000 0.259 324 T C 1.433 176.159 174.700 0.043 0.000 1.092 324 T CA 0.474 62.603 62.100 0.049 0.000 1.121 324 T CB 0.142 69.046 68.868 0.060 0.000 0.912 324 T HN 0.782 nan 8.240 nan 0.000 0.489 325 G N 0.525 109.348 108.800 0.038 0.000 2.268 325 G HA2 -0.275 3.687 3.960 0.004 0.000 0.240 325 G HA3 -0.275 3.687 3.960 0.004 0.000 0.240 325 G C 0.357 175.279 174.900 0.035 0.000 1.010 325 G CA -0.121 45.001 45.100 0.036 0.000 0.618 325 G HN 0.756 nan 8.290 nan 0.000 0.516 326 C N 1.905 121.228 119.300 0.038 0.000 2.605 326 C HA 0.760 5.223 4.460 0.004 0.000 0.404 326 C C 1.126 176.133 174.990 0.028 0.000 1.284 326 C CA 0.637 59.676 59.018 0.036 0.000 2.199 326 C CB 0.659 28.423 27.740 0.039 0.000 2.647 326 C HN 0.985 nan 8.230 nan 0.000 0.604 327 T N -0.973 113.598 114.554 0.029 0.000 2.864 327 T HA 0.388 4.740 4.350 0.004 0.000 0.289 327 T C 0.435 175.150 174.700 0.026 0.000 1.082 327 T CA -0.540 61.567 62.100 0.011 0.000 1.009 327 T CB 1.065 69.929 68.868 -0.006 0.000 1.234 327 T HN 0.549 nan 8.240 nan 0.000 0.526 328 E N -0.454 119.744 120.200 -0.004 0.000 2.331 328 E HA -0.065 4.288 4.350 0.004 0.000 0.199 328 E C 1.403 178.113 176.600 0.184 0.000 1.008 328 E CA 1.457 57.881 56.400 0.041 0.000 0.843 328 E CB -0.357 29.337 29.700 -0.010 0.000 0.761 328 E HN 0.769 nan 8.360 nan 0.000 0.507 329 H N -1.369 117.704 119.070 0.004 0.000 2.639 329 H HA 0.380 4.939 4.556 0.004 0.000 0.267 329 H C 0.096 175.426 175.328 0.004 0.000 0.958 329 H CA -0.214 55.836 56.048 0.003 0.000 1.221 329 H CB 1.075 30.840 29.762 0.004 0.000 1.446 329 H HN 0.033 nan 8.280 nan 0.000 0.512 330 I N 0.643 121.289 120.570 0.126 0.000 2.644 330 I HA 0.159 4.332 4.170 0.004 0.000 0.291 330 I C -1.302 174.845 176.117 0.050 0.000 1.180 330 I CA -0.689 60.652 61.300 0.070 0.000 1.040 330 I CB 1.909 39.947 38.000 0.064 0.000 1.255 330 I HN 0.065 nan 8.210 nan 0.000 0.422 331 C N 8.141 127.462 119.300 0.036 0.000 2.307 331 C HA 0.494 4.957 4.460 0.004 0.000 0.340 331 C C 0.924 175.935 174.990 0.035 0.000 1.275 331 C CA -0.586 58.451 59.018 0.031 0.000 1.811 331 C CB 0.392 28.143 27.740 0.018 0.000 2.372 331 C HN 0.791 nan 8.230 nan 0.000 0.531 332 M N 5.066 124.691 119.600 0.042 0.000 2.549 332 M HA 0.185 4.667 4.480 0.004 0.000 0.273 332 M C 1.824 178.163 176.300 0.064 0.000 1.213 332 M CA 0.177 55.507 55.300 0.050 0.000 0.976 332 M CB -0.724 31.906 32.600 0.049 0.000 1.457 332 M HN 1.007 nan 8.290 nan 0.000 0.485 333 G N 1.453 110.289 108.800 0.061 0.000 2.485 333 G HA2 -0.217 3.745 3.960 0.004 0.000 0.221 333 G HA3 -0.217 3.745 3.960 0.004 0.000 0.221 333 G C 1.435 176.409 174.900 0.122 0.000 1.115 333 G CA 1.502 46.651 45.100 0.081 0.000 0.751 333 G HN 0.594 nan 8.290 nan 0.000 0.567 334 S N -0.477 115.289 115.700 0.110 0.000 2.557 334 S HA 0.380 4.852 4.470 0.004 0.000 0.223 334 S C 0.586 175.274 174.600 0.147 0.000 0.969 334 S CA -0.653 57.634 58.200 0.145 0.000 0.927 334 S CB 0.166 63.428 63.200 0.104 0.000 0.806 334 S HN 0.022 nan 8.310 nan 0.000 0.489 335 I N 2.759 123.403 120.570 0.122 0.000 2.416 335 I HA 0.157 4.330 4.170 0.004 0.000 0.288 335 I C 1.627 177.831 176.117 0.145 0.000 1.051 335 I CA -0.132 61.233 61.300 0.109 0.000 1.375 335 I CB 0.839 38.884 38.000 0.074 0.000 1.407 335 I HN 0.030 nan 8.210 nan 0.000 0.516 336 V N 7.482 127.490 119.914 0.156 0.000 2.295 336 V HA -0.153 3.969 4.120 0.004 0.000 0.246 336 V C 0.950 177.097 176.094 0.088 0.000 1.049 336 V CA 1.476 63.898 62.300 0.203 0.000 1.024 336 V CB -0.343 31.599 31.823 0.197 0.000 0.648 336 V HN 0.567 nan 8.190 nan 0.000 0.447 337 L N 1.959 123.193 121.223 0.018 0.000 2.353 337 L HA 0.528 4.870 4.340 0.004 0.000 0.270 337 L C -2.343 174.549 176.870 0.037 0.000 1.003 337 L CA -1.349 53.497 54.840 0.010 0.000 0.862 337 L CB 0.785 42.789 42.059 -0.092 0.000 1.221 337 L HN 0.148 nan 8.230 nan 0.000 0.430 349 R N 3.092 123.595 120.500 0.006 0.000 2.711 349 R HA 0.776 5.118 4.340 0.004 0.000 0.284 349 R C -0.130 176.185 176.300 0.026 0.000 0.968 349 R CA -0.434 55.676 56.100 0.015 0.000 0.924 349 R CB 2.275 32.585 30.300 0.016 0.000 1.162 349 R HN 0.734 nan 8.270 nan 0.000 0.465 350 T N 1.742 116.314 114.554 0.030 0.000 2.918 350 T HA 0.084 4.437 4.350 0.004 0.000 0.302 350 T C 1.169 175.899 174.700 0.050 0.000 1.045 350 T CA -0.570 61.551 62.100 0.034 0.000 1.114 350 T CB 1.040 69.926 68.868 0.030 0.000 0.965 350 T HN 0.452 nan 8.240 nan 0.000 0.540 351 K N 1.148 121.578 120.400 0.050 0.000 2.127 351 K HA -0.248 4.075 4.320 0.004 0.000 0.208 351 K C 1.942 178.591 176.600 0.081 0.000 1.047 351 K CA 2.024 58.351 56.287 0.066 0.000 0.927 351 K CB -0.210 32.315 32.500 0.042 0.000 0.716 351 K HN 0.752 nan 8.250 nan 0.000 0.450 352 D N 1.186 121.622 120.400 0.060 0.000 2.084 352 D HA -0.201 4.442 4.640 0.004 0.000 0.194 352 D C 2.048 178.393 176.300 0.075 0.000 0.990 352 D CA 1.676 55.713 54.000 0.061 0.000 0.826 352 D CB 0.020 40.843 40.800 0.039 0.000 0.971 352 D HN 0.378 nan 8.370 nan 0.000 0.453 353 Q N -0.672 119.165 119.800 0.062 0.000 2.311 353 Q HA -0.053 4.289 4.340 0.004 0.000 0.203 353 Q C 2.070 178.111 176.000 0.068 0.000 0.954 353 Q CA 0.441 56.277 55.803 0.056 0.000 0.885 353 Q CB -0.198 28.564 28.738 0.039 0.000 0.963 353 Q HN 0.319 nan 8.270 nan 0.000 0.471 354 L N 0.247 121.526 121.223 0.092 0.000 2.095 354 L HA 0.039 4.382 4.340 0.004 0.000 0.204 354 L C 2.047 178.985 176.870 0.113 0.000 1.080 354 L CA 1.378 56.285 54.840 0.112 0.000 0.759 354 L CB -0.704 41.438 42.059 0.139 0.000 0.914 354 L HN 0.208 nan 8.230 nan 0.000 0.439 355 F N 1.755 121.713 119.950 0.013 0.000 2.171 355 F HA -0.062 4.467 4.527 0.004 0.000 0.300 355 F C -0.586 175.211 175.800 -0.006 0.000 1.090 355 F CA 1.267 59.253 58.000 -0.023 0.000 1.293 355 F CB -1.421 37.554 39.000 -0.042 0.000 1.013 355 F HN 0.173 nan 8.300 nan 0.000 0.486 356 P HA -0.178 nan 4.420 nan 0.000 0.217 356 P C 2.169 179.388 177.300 -0.135 0.000 1.150 356 P CA 1.604 64.630 63.100 -0.123 0.000 0.832 356 P CB -0.210 31.492 31.700 0.005 0.000 0.787 357 L N -0.561 120.626 121.223 -0.060 0.000 2.046 357 L HA -0.173 4.169 4.340 0.004 0.000 0.208 357 L C 2.737 179.613 176.870 0.009 0.000 1.077 357 L CA 1.730 56.568 54.840 -0.003 0.000 0.747 357 L CB -1.229 40.850 42.059 0.034 0.000 0.896 357 L HN -0.042 nan 8.230 nan 0.000 0.432 358 A N 0.130 122.899 122.820 -0.084 0.000 1.877 358 A HA -0.266 4.056 4.320 0.004 0.000 0.216 358 A C 2.399 179.882 177.584 -0.167 0.000 1.186 358 A CA 2.063 54.038 52.037 -0.102 0.000 0.620 358 A CB -0.482 18.260 19.000 -0.430 0.000 0.822 358 A HN 0.331 nan 8.150 nan 0.000 0.443 359 K N -0.094 120.018 120.400 -0.480 0.000 2.026 359 K HA -0.237 4.085 4.320 0.004 0.000 0.208 359 K C 2.135 178.674 176.600 -0.101 0.000 1.048 359 K CA 1.817 57.861 56.287 -0.405 0.000 0.929 359 K CB -0.241 31.906 32.500 -0.589 0.000 0.713 359 K HN 0.648 nan 8.250 nan 0.000 0.439 360 E N -0.234 119.936 120.200 -0.050 0.000 2.085 360 E HA -0.248 4.105 4.350 0.004 0.000 0.194 360 E C 1.929 178.594 176.600 0.109 0.000 0.994 360 E CA 1.389 57.814 56.400 0.042 0.000 0.801 360 E CB -0.318 29.408 29.700 0.043 0.000 0.743 360 E HN 0.396 nan 8.360 nan 0.000 0.453 361 F N 1.272 121.233 119.950 0.018 0.000 2.102 361 F HA -0.090 4.440 4.527 0.004 0.000 0.298 361 F C 1.905 177.765 175.800 0.100 0.000 1.105 361 F CA 1.403 59.446 58.000 0.071 0.000 1.239 361 F CB -0.236 38.817 39.000 0.088 0.000 0.991 361 F HN 0.009 nan 8.300 nan 0.000 0.474 362 L N -0.129 121.027 121.223 -0.112 0.000 2.156 362 L HA -0.160 4.182 4.340 0.004 0.000 0.208 362 L C 2.127 179.008 176.870 0.018 0.000 1.095 362 L CA 1.028 55.819 54.840 -0.082 0.000 0.770 362 L CB -0.823 41.316 42.059 0.134 0.000 0.914 362 L HN 0.054 nan 8.230 nan 0.000 0.439 363 D N 0.045 120.496 120.400 0.086 0.000 2.104 363 D HA -0.209 4.433 4.640 0.004 0.000 0.194 363 D C 2.279 178.623 176.300 0.073 0.000 0.994 363 D CA 1.243 55.355 54.000 0.186 0.000 0.830 363 D CB -0.139 40.852 40.800 0.318 0.000 0.959 363 D HN 0.385 nan 8.370 nan 0.000 0.452 364 Q N -0.745 119.030 119.800 -0.042 0.000 2.050 364 Q HA -0.196 4.146 4.340 0.004 0.000 0.202 364 Q C 2.110 177.914 176.000 -0.327 0.000 0.980 364 Q CA 1.151 56.889 55.803 -0.108 0.000 0.840 364 Q CB -0.288 28.433 28.738 -0.028 0.000 0.898 364 Q HN 0.372 nan 8.270 nan 0.000 0.424 365 Y N 0.088 119.926 120.300 -0.770 0.000 2.097 365 Y HA -0.317 4.236 4.550 0.004 0.000 0.282 365 Y C 1.711 177.138 175.900 -0.788 0.000 1.152 365 Y CA 1.662 59.053 58.100 -1.182 0.000 1.136 365 Y CB -0.499 37.191 38.460 -1.284 0.000 0.975 365 Y HN 0.108 nan 8.280 nan 0.000 0.498 366 Y N -0.335 119.527 120.300 -0.730 0.000 2.293 366 Y HA -0.182 4.371 4.550 0.004 0.000 0.291 366 Y C 2.787 178.429 175.900 -0.429 0.000 1.137 366 Y CA 1.591 59.254 58.100 -0.729 0.000 1.202 366 Y CB -0.586 37.282 38.460 -0.987 0.000 0.990 366 Y HN 0.078 nan 8.280 nan 0.000 0.537 367 S N -0.326 115.311 115.700 -0.105 0.000 2.359 367 S HA -0.270 4.203 4.470 0.004 0.000 0.224 367 S C 2.313 176.817 174.600 -0.161 0.000 1.035 367 S CA 1.675 59.832 58.200 -0.071 0.000 1.018 367 S CB -0.768 62.382 63.200 -0.083 0.000 0.876 367 S HN 0.669 nan 8.310 nan 0.000 0.448 368 S N 2.672 118.223 115.700 -0.248 0.000 2.370 368 S HA -0.124 4.348 4.470 0.004 0.000 0.226 368 S C 1.817 176.291 174.600 -0.210 0.000 1.033 368 S CA 1.393 59.493 58.200 -0.165 0.000 1.011 368 S CB -0.952 62.200 63.200 -0.079 0.000 0.852 368 S HN 0.736 nan 8.310 nan 0.000 0.457 369 I N -1.779 118.538 120.570 -0.422 0.000 3.646 369 I HA 0.318 4.490 4.170 0.004 0.000 0.301 369 I C 0.065 176.058 176.117 -0.206 0.000 1.276 369 I CA -0.201 60.888 61.300 -0.352 0.000 1.254 369 I CB -0.636 37.025 38.000 -0.566 0.000 1.020 369 I HN 0.061 nan 8.210 nan 0.000 0.473 370 K N 1.721 122.032 120.400 -0.148 0.000 3.162 370 K HA -0.138 4.184 4.320 0.004 0.000 0.268 370 K C -0.245 176.341 176.600 -0.024 0.000 1.062 370 K CA 0.302 56.552 56.287 -0.061 0.000 0.769 370 K CB -1.150 31.323 32.500 -0.045 0.000 1.274 370 K HN 0.495 nan 8.250 nan 0.000 0.478 371 R N 0.121 120.617 120.500 -0.007 0.000 2.615 371 R HA 0.150 4.493 4.340 0.004 0.000 0.448 371 R C -0.303 176.063 176.300 0.109 0.000 1.009 371 R CA -0.412 55.728 56.100 0.067 0.000 1.111 371 R CB -0.089 30.278 30.300 0.112 0.000 1.461 371 R HN 0.206 nan 8.270 nan 0.000 0.587 372 F N 1.234 121.162 119.950 -0.036 0.000 2.543 372 F HA 0.282 4.811 4.527 0.004 0.000 0.375 372 F C 1.442 177.322 175.800 0.133 0.000 1.075 372 F CA 1.709 59.709 58.000 -0.000 0.000 1.225 372 F CB 0.746 39.728 39.000 -0.030 0.000 1.099 372 F HN 0.552 nan 8.300 nan 0.000 0.561 373 G N 3.203 111.936 108.800 -0.111 0.000 2.184 373 G HA2 -0.306 3.656 3.960 0.004 0.000 0.264 373 G HA3 -0.306 3.656 3.960 0.004 0.000 0.264 373 G C 0.274 175.118 174.900 -0.094 0.000 0.975 373 G CA 0.332 45.317 45.100 -0.191 0.000 0.642 373 G HN 1.153 nan 8.290 nan 0.000 0.536 374 S N -0.548 115.132 115.700 -0.034 0.000 2.589 374 S HA 0.450 4.923 4.470 0.004 0.000 0.265 374 S C 1.413 175.961 174.600 -0.087 0.000 1.342 374 S CA 0.605 58.786 58.200 -0.032 0.000 1.005 374 S CB 1.716 64.925 63.200 0.014 0.000 0.909 374 S HN 0.490 nan 8.310 nan 0.000 0.555 375 K N 1.008 121.372 120.400 -0.061 0.000 2.044 375 K HA -0.205 4.118 4.320 0.004 0.000 0.210 375 K C 2.321 178.869 176.600 -0.086 0.000 1.049 375 K CA 1.558 57.801 56.287 -0.073 0.000 0.927 375 K CB -0.980 31.496 32.500 -0.041 0.000 0.713 375 K HN 0.793 nan 8.250 nan 0.000 0.443 376 A N 0.554 123.349 122.820 -0.042 0.000 1.948 376 A HA -0.259 4.063 4.320 0.004 0.000 0.220 376 A C 2.041 179.504 177.584 -0.202 0.000 1.177 376 A CA 1.944 53.972 52.037 -0.015 0.000 0.636 376 A CB -0.971 18.103 19.000 0.124 0.000 0.815 376 A HN 0.653 nan 8.150 nan 0.000 0.449 377 H N -1.249 117.458 119.070 -0.605 0.000 2.293 377 H HA -0.126 4.432 4.556 0.004 0.000 0.300 377 H C 2.077 177.025 175.328 -0.633 0.000 1.082 377 H CA 1.561 56.907 56.048 -1.170 0.000 1.308 377 H CB -0.068 29.113 29.762 -0.968 0.000 1.375 377 H HN 0.352 nan 8.280 nan 0.000 0.495 378 M N 0.791 120.125 119.600 -0.443 0.000 2.117 378 M HA -0.144 4.339 4.480 0.004 0.000 0.262 378 M C 1.696 177.867 176.300 -0.213 0.000 1.065 378 M CA 1.118 56.194 55.300 -0.372 0.000 1.114 378 M CB -0.836 31.594 32.600 -0.284 0.000 1.361 378 M HN 0.302 nan 8.290 nan 0.000 0.408 379 D N 0.041 120.348 120.400 -0.154 0.000 2.123 379 D HA -0.167 4.475 4.640 0.004 0.000 0.196 379 D C 2.123 178.394 176.300 -0.049 0.000 0.992 379 D CA 1.220 55.172 54.000 -0.080 0.000 0.833 379 D CB -0.256 40.517 40.800 -0.045 0.000 0.954 379 D HN 0.149 nan 8.370 nan 0.000 0.455 380 R N 0.526 120.994 120.500 -0.053 0.000 2.075 380 R HA 0.016 4.358 4.340 0.004 0.000 0.232 380 R C 2.250 178.560 176.300 0.015 0.000 1.126 380 R CA 0.872 56.987 56.100 0.024 0.000 0.963 380 R CB -0.709 29.663 30.300 0.119 0.000 0.858 380 R HN 0.193 nan 8.270 nan 0.000 0.435 381 L N 0.171 121.365 121.223 -0.048 0.000 2.012 381 L HA -0.157 4.186 4.340 0.004 0.000 0.210 381 L C 2.571 179.484 176.870 0.072 0.000 1.073 381 L CA 2.060 56.912 54.840 0.020 0.000 0.748 381 L CB -0.616 41.403 42.059 -0.067 0.000 0.891 381 L HN 0.394 nan 8.230 nan 0.000 0.431 382 E N 0.405 120.593 120.200 -0.021 0.000 2.051 382 E HA -0.289 4.064 4.350 0.004 0.000 0.192 382 E C 2.126 178.708 176.600 -0.029 0.000 0.991 382 E CA 1.393 57.764 56.400 -0.048 0.000 0.799 382 E CB -0.014 29.645 29.700 -0.069 0.000 0.748 382 E HN 0.438 nan 8.360 nan 0.000 0.449 383 E N -0.037 120.160 120.200 -0.004 0.000 2.070 383 E HA -0.203 4.150 4.350 0.004 0.000 0.197 383 E C 2.126 178.745 176.600 0.032 0.000 1.004 383 E CA 1.611 58.021 56.400 0.017 0.000 0.805 383 E CB 0.080 29.802 29.700 0.037 0.000 0.744 383 E HN 0.198 nan 8.360 nan 0.000 0.451 384 V N 1.946 121.883 119.914 0.038 0.000 2.295 384 V HA -0.292 3.830 4.120 0.004 0.000 0.246 384 V C 2.448 178.561 176.094 0.031 0.000 1.049 384 V CA 2.076 64.372 62.300 -0.007 0.000 1.024 384 V CB -0.895 30.838 31.823 -0.150 0.000 0.648 384 V HN 0.452 nan 8.190 nan 0.000 0.447 385 N N 0.372 119.114 118.700 0.070 0.000 2.036 385 N HA -0.272 4.470 4.740 0.004 0.000 0.195 385 N C 1.897 177.313 175.510 -0.156 0.000 1.037 385 N CA 1.921 54.846 53.050 -0.208 0.000 0.855 385 N CB -0.048 38.128 38.487 -0.518 0.000 1.033 385 N HN 0.529 nan 8.380 nan 0.000 0.423 386 K N 0.550 120.892 120.400 -0.096 0.000 2.097 386 K HA -0.141 4.181 4.320 0.004 0.000 0.205 386 K C 2.043 178.633 176.600 -0.017 0.000 1.050 386 K CA 1.039 57.287 56.287 -0.064 0.000 0.938 386 K CB -0.153 32.319 32.500 -0.047 0.000 0.718 386 K HN 0.346 nan 8.250 nan 0.000 0.442 387 E N 1.343 121.554 120.200 0.019 0.000 2.077 387 E HA -0.170 4.182 4.350 0.004 0.000 0.193 387 E C 1.996 178.644 176.600 0.079 0.000 0.989 387 E CA 0.861 57.298 56.400 0.062 0.000 0.800 387 E CB 0.007 29.774 29.700 0.111 0.000 0.746 387 E HN 0.225 nan 8.360 nan 0.000 0.452 388 I N 1.156 121.777 120.570 0.085 0.000 2.163 388 I HA -0.291 3.882 4.170 0.004 0.000 0.243 388 I C 2.380 178.522 176.117 0.042 0.000 1.085 388 I CA 1.436 62.795 61.300 0.098 0.000 1.347 388 I CB -0.246 37.831 38.000 0.127 0.000 1.044 388 I HN 0.187 nan 8.210 nan 0.000 0.408 389 E N 0.209 120.406 120.200 -0.006 0.000 2.110 389 E HA -0.207 4.145 4.350 0.004 0.000 0.193 389 E C 2.218 178.814 176.600 -0.006 0.000 0.988 389 E CA 1.805 58.192 56.400 -0.022 0.000 0.804 389 E CB -0.060 29.603 29.700 -0.061 0.000 0.745 389 E HN 0.548 nan 8.360 nan 0.000 0.458 390 S N -0.489 115.212 115.700 0.002 0.000 2.486 390 S HA -0.031 4.442 4.470 0.004 0.000 0.220 390 S C 1.929 176.538 174.600 0.015 0.000 1.011 390 S CA 0.952 59.155 58.200 0.005 0.000 0.921 390 S CB 0.322 63.524 63.200 0.002 0.000 0.785 390 S HN 0.259 nan 8.310 nan 0.000 0.517 391 T N -3.305 111.267 114.554 0.029 0.000 2.975 391 T HA 0.363 4.715 4.350 0.004 0.000 0.257 391 T C 0.818 175.539 174.700 0.035 0.000 1.003 391 T CA 0.686 62.805 62.100 0.031 0.000 0.932 391 T CB -0.116 68.776 68.868 0.041 0.000 1.087 391 T HN 0.297 nan 8.240 nan 0.000 0.512 392 S N -0.402 115.325 115.700 0.046 0.000 2.765 392 S HA -0.135 4.338 4.470 0.004 0.000 0.266 392 S C 0.254 174.900 174.600 0.076 0.000 1.302 392 S CA 1.410 59.641 58.200 0.051 0.000 1.274 392 S CB -1.818 61.400 63.200 0.031 0.000 1.559 392 S HN 1.041 nan 8.310 nan 0.000 0.658 393 T N -1.024 113.591 114.554 0.102 0.000 2.612 393 T HA 0.719 5.072 4.350 0.004 0.000 0.296 393 T C -2.061 172.794 174.700 0.258 0.000 1.148 393 T CA 0.125 62.304 62.100 0.133 0.000 1.077 393 T CB 1.504 70.379 68.868 0.012 0.000 1.591 393 T HN 0.837 nan 8.240 nan 0.000 0.479 394 Y N -0.598 119.712 120.300 0.015 0.000 2.702 394 Y HA 0.742 5.294 4.550 0.004 0.000 0.336 394 Y C -1.647 174.270 175.900 0.029 0.000 1.203 394 Y CA -1.271 56.850 58.100 0.035 0.000 1.072 394 Y CB 0.832 39.333 38.460 0.069 0.000 1.327 394 Y HN 0.390 nan 8.280 nan 0.000 0.456 395 Q N 2.666 122.496 119.800 0.050 0.000 2.256 395 Q HA 0.488 4.831 4.340 0.004 0.000 0.257 395 Q C -0.809 175.225 176.000 0.058 0.000 0.936 395 Q CA -0.757 55.030 55.803 -0.027 0.000 0.903 395 Q CB 2.579 31.338 28.738 0.035 0.000 1.263 395 Q HN 0.806 nan 8.270 nan 0.000 0.440 396 L N 2.481 123.702 121.223 -0.003 0.000 2.371 396 L HA 0.210 4.553 4.340 0.004 0.000 0.272 396 L C 0.716 177.621 176.870 0.059 0.000 1.124 396 L CA -0.651 54.236 54.840 0.078 0.000 0.816 396 L CB 0.377 42.458 42.059 0.036 0.000 1.129 396 L HN 0.221 nan 8.230 nan 0.000 0.448 397 K N 1.800 122.237 120.400 0.062 0.000 2.380 397 K HA -0.022 4.301 4.320 0.004 0.000 0.267 397 K C 0.594 177.180 176.600 -0.024 0.000 0.990 397 K CA -0.138 56.160 56.287 0.018 0.000 0.946 397 K CB 0.448 32.951 32.500 0.005 0.000 0.937 397 K HN 0.454 nan 8.250 nan 0.000 0.491 398 D N 0.947 121.334 120.400 -0.021 0.000 2.133 398 D HA -0.178 4.465 4.640 0.004 0.000 0.192 398 D C 1.641 177.911 176.300 -0.050 0.000 1.001 398 D CA 2.338 56.315 54.000 -0.037 0.000 0.844 398 D CB -0.330 40.456 40.800 -0.023 0.000 0.944 398 D HN 0.747 nan 8.370 nan 0.000 0.447 399 T N -1.152 113.369 114.554 -0.055 0.000 2.833 399 T HA -0.123 4.229 4.350 0.004 0.000 0.269 399 T C 1.793 176.389 174.700 -0.174 0.000 1.054 399 T CA 1.138 63.204 62.100 -0.057 0.000 1.135 399 T CB -0.320 68.543 68.868 -0.008 0.000 0.869 399 T HN 0.234 nan 8.240 nan 0.000 0.466 400 E N 0.645 120.654 120.200 -0.319 0.000 2.107 400 E HA 0.069 4.422 4.350 0.004 0.000 0.191 400 E C 2.029 178.662 176.600 0.055 0.000 0.982 400 E CA 0.655 56.869 56.400 -0.310 0.000 0.809 400 E CB -0.222 29.384 29.700 -0.157 0.000 0.756 400 E HN 0.323 nan 8.360 nan 0.000 0.459 401 L N 1.048 122.250 121.223 -0.034 0.000 2.005 401 L HA -0.133 4.209 4.340 0.004 0.000 0.207 401 L C 2.058 178.888 176.870 -0.067 0.000 1.072 401 L CA 1.456 56.233 54.840 -0.105 0.000 0.744 401 L CB -0.231 41.727 42.059 -0.167 0.000 0.895 401 L HN 0.096 nan 8.230 nan 0.000 0.433 402 I N -1.305 119.249 120.570 -0.027 0.000 2.113 402 I HA -0.410 3.762 4.170 0.004 0.000 0.242 402 I C 2.454 178.647 176.117 0.126 0.000 1.064 402 I CA 2.218 63.526 61.300 0.013 0.000 1.320 402 I CB -0.628 37.384 38.000 0.019 0.000 1.028 402 I HN 0.397 nan 8.210 nan 0.000 0.406 403 Y N 1.650 122.008 120.300 0.096 0.000 2.128 403 Y HA -0.220 4.332 4.550 0.004 0.000 0.284 403 Y C 2.403 178.483 175.900 0.301 0.000 1.154 403 Y CA 1.757 60.005 58.100 0.247 0.000 1.149 403 Y CB -0.851 37.743 38.460 0.224 0.000 0.976 403 Y HN 0.101 nan 8.280 nan 0.000 0.505 404 G N -0.043 108.941 108.800 0.307 0.000 2.446 404 G HA2 -0.312 3.651 3.960 0.004 0.000 0.217 404 G HA3 -0.312 3.651 3.960 0.004 0.000 0.217 404 G C 1.818 176.660 174.900 -0.097 0.000 1.168 404 G CA 1.230 46.384 45.100 0.090 0.000 0.771 404 G HN 0.635 nan 8.290 nan 0.000 0.551 405 A N 0.657 123.407 122.820 -0.117 0.000 1.902 405 A HA -0.005 4.318 4.320 0.004 0.000 0.217 405 A C 2.300 179.882 177.584 -0.004 0.000 1.181 405 A CA 2.016 53.970 52.037 -0.138 0.000 0.623 405 A CB -0.395 18.538 19.000 -0.113 0.000 0.818 405 A HN 0.378 nan 8.150 nan 0.000 0.443 406 K N -1.327 119.124 120.400 0.085 0.000 2.063 406 K HA -0.212 4.111 4.320 0.004 0.000 0.208 406 K C 1.940 178.573 176.600 0.056 0.000 1.048 406 K CA 1.936 58.345 56.287 0.203 0.000 0.928 406 K CB -0.323 32.325 32.500 0.246 0.000 0.713 406 K HN 0.669 nan 8.250 nan 0.000 0.442 407 H N -0.360 118.611 119.070 -0.166 0.000 2.428 407 H HA 0.033 4.592 4.556 0.004 0.000 0.296 407 H C 1.868 177.048 175.328 -0.247 0.000 1.062 407 H CA 1.154 57.011 56.048 -0.317 0.000 1.350 407 H CB -0.067 29.416 29.762 -0.464 0.000 1.403 407 H HN 0.258 nan 8.280 nan 0.000 0.533 408 A N 0.400 123.100 122.820 -0.199 0.000 1.902 408 A HA -0.209 4.114 4.320 0.004 0.000 0.217 408 A C 2.039 179.553 177.584 -0.118 0.000 1.181 408 A CA 1.503 53.298 52.037 -0.403 0.000 0.623 408 A CB -0.931 17.440 19.000 -1.048 0.000 0.818 408 A HN 0.591 nan 8.150 nan 0.000 0.443 409 W N 0.786 122.007 121.300 -0.132 0.000 2.378 409 W HA -0.101 4.561 4.660 0.004 0.000 0.313 409 W C 2.371 178.835 176.519 -0.093 0.000 1.197 409 W CA 1.430 58.779 57.345 0.006 0.000 1.304 409 W CB -0.774 28.713 29.460 0.044 0.000 1.148 409 W HN 0.360 nan 8.180 nan 0.000 0.494 410 R N 0.268 120.667 120.500 -0.168 0.000 2.133 410 R HA -0.214 4.128 4.340 0.004 0.000 0.247 410 R C 1.503 177.617 176.300 -0.311 0.000 1.151 410 R CA 1.933 57.697 56.100 -0.560 0.000 0.971 410 R CB -0.551 29.012 30.300 -1.229 0.000 0.866 410 R HN 0.109 nan 8.270 nan 0.000 0.447 411 N N -0.010 118.573 118.700 -0.194 0.000 2.398 411 N HA 0.027 4.770 4.740 0.004 0.000 0.188 411 N C -0.520 174.948 175.510 -0.069 0.000 1.122 411 N CA 0.577 53.548 53.050 -0.131 0.000 0.866 411 N CB 0.672 39.092 38.487 -0.112 0.000 0.970 411 N HN 0.158 nan 8.380 nan 0.000 0.462 412 A N 1.050 123.878 122.820 0.013 0.000 2.666 412 A HA 0.183 4.506 4.320 0.004 0.000 0.301 412 A C 1.450 179.039 177.584 0.008 0.000 1.470 412 A CA -0.265 51.800 52.037 0.047 0.000 1.159 412 A CB -0.222 18.883 19.000 0.175 0.000 1.116 412 A HN 0.257 nan 8.150 nan 0.000 0.548 413 S N 2.691 118.354 115.700 -0.061 0.000 2.442 413 S HA -0.178 4.295 4.470 0.004 0.000 0.236 413 S C 1.471 176.036 174.600 -0.057 0.000 1.007 413 S CA 1.147 59.308 58.200 -0.065 0.000 0.965 413 S CB -0.253 62.876 63.200 -0.119 0.000 0.773 413 S HN 0.753 nan 8.310 nan 0.000 0.504 414 R N -0.284 120.156 120.500 -0.102 0.000 2.313 414 R HA 0.241 4.584 4.340 0.004 0.000 0.199 414 R C 0.170 176.489 176.300 0.031 0.000 0.958 414 R CA 0.091 56.150 56.100 -0.068 0.000 1.047 414 R CB -0.333 29.759 30.300 -0.347 0.000 0.955 414 R HN 0.425 nan 8.270 nan 0.000 0.481 415 C N 0.544 119.856 119.300 0.020 0.000 2.239 415 C HA 0.231 4.694 4.460 0.004 0.000 0.325 415 C C 1.852 176.829 174.990 -0.022 0.000 1.231 415 C CA -0.714 58.346 59.018 0.070 0.000 1.652 415 C CB 0.531 28.396 27.740 0.208 0.000 2.284 415 C HN 0.278 nan 8.230 nan 0.000 0.499 416 V N 5.941 125.799 119.914 -0.094 0.000 3.380 416 V HA 0.163 4.285 4.120 0.004 0.000 0.268 416 V C 1.820 177.971 176.094 0.095 0.000 1.168 416 V CA 2.246 64.413 62.300 -0.222 0.000 1.156 416 V CB -0.167 31.537 31.823 -0.198 0.000 0.785 416 V HN 1.073 nan 8.190 nan 0.000 0.487 417 G N -0.871 108.015 108.800 0.142 0.000 3.284 417 G HA2 0.036 3.999 3.960 0.004 0.000 0.236 417 G HA3 0.036 3.999 3.960 0.004 0.000 0.236 417 G C 1.312 176.261 174.900 0.083 0.000 1.158 417 G CA -0.312 44.880 45.100 0.154 0.000 0.774 417 G HN 0.421 nan 8.290 nan 0.000 0.545 418 R N -0.210 120.282 120.500 -0.013 0.000 2.280 418 R HA 0.167 4.510 4.340 0.004 0.000 0.207 418 R C 2.070 177.864 176.300 -0.844 0.000 1.043 418 R CA 0.045 55.857 56.100 -0.479 0.000 1.006 418 R CB -0.156 30.011 30.300 -0.221 0.000 0.885 418 R HN 0.441 nan 8.270 nan 0.000 0.467 419 I N 1.078 121.246 120.570 -0.670 0.000 2.399 419 I HA -0.297 3.876 4.170 0.004 0.000 0.254 419 I C 1.323 177.223 176.117 -0.362 0.000 1.146 419 I CA 1.415 62.413 61.300 -0.503 0.000 1.412 419 I CB 0.169 38.098 38.000 -0.118 0.000 1.076 419 I HN 0.197 nan 8.210 nan 0.000 0.432 420 Q N 0.481 120.028 119.800 -0.421 0.000 2.403 420 Q HA -0.108 4.235 4.340 0.004 0.000 0.203 420 Q C 1.627 177.142 176.000 -0.808 0.000 0.932 420 Q CA 0.532 56.097 55.803 -0.397 0.000 0.945 420 Q CB -0.239 28.450 28.738 -0.082 0.000 1.045 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.115 121.699 121.300 -1.192 0.000 2.325 421 W HA -0.211 4.451 4.660 0.004 0.000 0.299 421 W C 1.330 177.545 176.519 -0.507 0.000 1.215 421 W CA 1.554 58.109 57.345 -1.316 0.000 1.244 421 W CB -1.295 27.572 29.460 -0.988 0.000 1.140 421 W HN 0.177 nan 8.180 nan 0.000 0.523 422 S N 0.666 115.562 115.700 -1.340 0.000 2.561 422 S HA -0.002 4.470 4.470 0.004 0.000 0.225 422 S C 1.361 175.687 174.600 -0.457 0.000 0.977 422 S CA 0.789 58.295 58.200 -1.157 0.000 0.926 422 S CB -0.347 61.940 63.200 -1.521 0.000 0.769 422 S HN 0.309 nan 8.310 nan 0.000 0.533 423 K N 0.443 120.686 120.400 -0.262 0.000 2.372 423 K HA 0.378 4.701 4.320 0.004 0.000 0.200 423 K C -0.197 176.447 176.600 0.075 0.000 1.022 423 K CA -0.372 55.874 56.287 -0.069 0.000 1.125 423 K CB 0.175 32.663 32.500 -0.021 0.000 0.855 423 K HN 0.261 nan 8.250 nan 0.000 0.524 424 L N 2.152 123.470 121.223 0.158 0.000 2.559 424 L HA -0.036 4.307 4.340 0.004 0.000 0.274 424 L C -0.114 176.748 176.870 -0.012 0.000 1.205 424 L CA 0.537 55.483 54.840 0.177 0.000 0.907 424 L CB 0.322 42.554 42.059 0.288 0.000 1.153 424 L HN 0.069 nan 8.230 nan 0.000 0.490 425 Q N 3.815 123.556 119.800 -0.099 0.000 2.314 425 Q HA 0.399 4.742 4.340 0.004 0.000 0.257 425 Q C -1.326 174.336 176.000 -0.563 0.000 0.975 425 Q CA -0.132 55.449 55.803 -0.370 0.000 0.933 425 Q CB 0.986 29.440 28.738 -0.474 0.000 1.195 425 Q HN 0.515 nan 8.270 nan 0.000 0.426 426 V N 6.100 125.694 119.914 -0.533 0.000 2.370 426 V HA 0.427 4.550 4.120 0.004 0.000 0.279 426 V C -0.685 175.060 176.094 -0.581 0.000 1.029 426 V CA -0.521 61.516 62.300 -0.438 0.000 0.870 426 V CB 0.497 32.181 31.823 -0.233 0.000 0.984 426 V HN 0.631 nan 8.190 nan 0.000 0.451 427 F N 2.752 122.571 119.950 -0.218 0.000 2.411 427 F HA 0.398 4.928 4.527 0.004 0.000 0.352 427 F C 0.352 175.990 175.800 -0.269 0.000 1.123 427 F CA -1.078 56.794 58.000 -0.212 0.000 1.044 427 F CB 1.226 40.112 39.000 -0.190 0.000 1.135 427 F HN 0.431 nan 8.300 nan 0.000 0.461 428 D N 3.123 123.495 120.400 -0.047 0.000 2.380 428 D HA 0.386 5.029 4.640 0.004 0.000 0.230 428 D C 0.036 176.163 176.300 -0.288 0.000 1.154 428 D CA -0.068 53.828 54.000 -0.173 0.000 0.859 428 D CB 1.311 42.052 40.800 -0.098 0.000 1.045 428 D HN 0.608 nan 8.370 nan 0.000 0.495 429 A N 4.609 127.078 122.820 -0.586 0.000 2.708 429 A HA 0.171 4.494 4.320 0.004 0.000 0.293 429 A C 1.529 178.834 177.584 -0.465 0.000 1.303 429 A CA -0.410 51.047 52.037 -0.966 0.000 0.949 429 A CB -0.068 17.856 19.000 -1.794 0.000 1.121 429 A HN 0.568 nan 8.150 nan 0.000 0.542 430 R N 0.465 120.814 120.500 -0.251 0.000 2.280 430 R HA -0.070 4.272 4.340 0.004 0.000 0.207 430 R C 0.673 176.929 176.300 -0.074 0.000 1.043 430 R CA 1.131 57.146 56.100 -0.141 0.000 1.006 430 R CB 0.016 30.278 30.300 -0.064 0.000 0.885 430 R HN 0.653 nan 8.270 nan 0.000 0.467 431 D N -0.613 119.779 120.400 -0.013 0.000 2.349 431 D HA -0.065 4.578 4.640 0.004 0.000 0.224 431 D C 0.272 176.657 176.300 0.141 0.000 1.029 431 D CA -0.186 53.859 54.000 0.074 0.000 0.879 431 D CB -0.434 40.434 40.800 0.113 0.000 0.906 431 D HN 0.008 nan 8.370 nan 0.000 0.528 432 C N 1.217 120.596 119.300 0.131 0.000 2.601 432 C HA 0.511 4.974 4.460 0.004 0.000 0.409 432 C C 1.779 176.968 174.990 0.331 0.000 1.293 432 C CA 0.571 59.763 59.018 0.290 0.000 2.101 432 C CB 0.113 28.080 27.740 0.378 0.000 2.639 432 C HN 0.548 nan 8.230 nan 0.000 0.592 433 T N 0.356 115.138 114.554 0.380 0.000 2.969 433 T HA 0.262 4.614 4.350 0.004 0.000 0.258 433 T C 0.356 175.235 174.700 0.298 0.000 0.962 433 T CA 0.605 62.944 62.100 0.398 0.000 0.903 433 T CB -0.125 68.891 68.868 0.246 0.000 1.177 433 T HN 0.868 nan 8.240 nan 0.000 0.511 434 T N -1.737 112.974 114.554 0.262 0.000 2.887 434 T HA 0.811 5.163 4.350 0.004 0.000 0.292 434 T C 1.359 176.147 174.700 0.146 0.000 1.087 434 T CA -0.242 61.956 62.100 0.163 0.000 1.009 434 T CB 1.482 70.462 68.868 0.186 0.000 1.203 434 T HN 0.066 nan 8.240 nan 0.000 0.518 435 A N -0.150 122.737 122.820 0.112 0.000 1.969 435 A HA 0.007 4.329 4.320 0.004 0.000 0.218 435 A C 1.959 179.530 177.584 -0.023 0.000 1.169 435 A CA 1.593 53.681 52.037 0.084 0.000 0.635 435 A CB -1.387 17.720 19.000 0.179 0.000 0.810 435 A HN 1.003 nan 8.150 nan 0.000 0.445 436 H N -0.700 118.423 119.070 0.087 0.000 2.387 436 H HA -0.011 4.547 4.556 0.004 0.000 0.299 436 H C 2.381 177.708 175.328 -0.001 0.000 1.090 436 H CA 1.544 57.567 56.048 -0.041 0.000 1.332 436 H CB -0.202 29.629 29.762 0.115 0.000 1.386 436 H HN 0.486 nan 8.280 nan 0.000 0.516 437 G N 0.226 109.152 108.800 0.210 0.000 2.446 437 G HA2 -0.283 3.679 3.960 0.004 0.000 0.217 437 G HA3 -0.283 3.679 3.960 0.004 0.000 0.217 437 G C 1.609 176.690 174.900 0.301 0.000 1.168 437 G CA 1.134 46.376 45.100 0.237 0.000 0.771 437 G HN 0.284 nan 8.290 nan 0.000 0.551 438 M N -0.448 119.271 119.600 0.200 0.000 2.080 438 M HA 0.000 4.483 4.480 0.004 0.000 0.260 438 M C 2.361 178.733 176.300 0.120 0.000 1.068 438 M CA 1.503 56.858 55.300 0.092 0.000 1.109 438 M CB -0.564 31.862 32.600 -0.290 0.000 1.342 438 M HN 0.286 nan 8.290 nan 0.000 0.405 439 F N 1.440 121.215 119.950 -0.291 0.000 2.091 439 F HA -0.325 4.205 4.527 0.004 0.000 0.299 439 F C 2.148 177.846 175.800 -0.169 0.000 1.103 439 F CA 2.125 59.879 58.000 -0.410 0.000 1.228 439 F CB -0.278 38.069 39.000 -1.089 0.000 0.984 439 F HN 0.180 nan 8.300 nan 0.000 0.477 440 N N -0.551 117.995 118.700 -0.256 0.000 2.084 440 N HA -0.260 4.482 4.740 0.004 0.000 0.190 440 N C 1.802 177.157 175.510 -0.259 0.000 1.030 440 N CA 1.996 54.843 53.050 -0.338 0.000 0.849 440 N CB -0.711 37.657 38.487 -0.198 0.000 1.012 440 N HN 0.484 nan 8.380 nan 0.000 0.423 441 Y N 0.225 120.488 120.300 -0.062 0.000 2.207 441 Y HA -0.086 4.466 4.550 0.004 0.000 0.287 441 Y C 2.079 177.950 175.900 -0.049 0.000 1.156 441 Y CA 1.088 59.172 58.100 -0.025 0.000 1.182 441 Y CB -0.050 38.513 38.460 0.172 0.000 0.979 441 Y HN 0.147 nan 8.280 nan 0.000 0.521 442 I N -1.815 118.842 120.570 0.144 0.000 2.353 442 I HA -0.308 3.864 4.170 0.004 0.000 0.248 442 I C 2.271 178.333 176.117 -0.091 0.000 1.119 442 I CA 0.582 61.912 61.300 0.051 0.000 1.417 442 I CB -0.417 37.619 38.000 0.061 0.000 1.078 442 I HN 0.292 nan 8.210 nan 0.000 0.421 443 C N 0.994 120.127 119.300 -0.278 0.000 2.413 443 C HA -0.160 4.302 4.460 0.004 0.000 0.276 443 C C 2.630 177.525 174.990 -0.159 0.000 1.236 443 C CA 1.000 59.846 59.018 -0.288 0.000 1.735 443 C CB -1.386 26.060 27.740 -0.489 0.000 2.031 443 C HN 0.557 nan 8.230 nan 0.000 0.474 444 N N -0.213 118.376 118.700 -0.184 0.000 2.166 444 N HA -0.138 4.605 4.740 0.004 0.000 0.186 444 N C 1.426 176.845 175.510 -0.152 0.000 1.019 444 N CA 1.451 54.385 53.050 -0.194 0.000 0.856 444 N CB -0.873 37.427 38.487 -0.312 0.000 0.993 444 N HN 0.770 nan 8.380 nan 0.000 0.426 445 H N 0.477 119.403 119.070 -0.239 0.000 2.293 445 H HA -0.030 4.528 4.556 0.004 0.000 0.300 445 H C 1.841 177.198 175.328 0.049 0.000 1.082 445 H CA 1.650 57.632 56.048 -0.109 0.000 1.308 445 H CB 0.080 29.826 29.762 -0.026 0.000 1.375 445 H HN -0.104 nan 8.280 nan 0.000 0.495 446 V N 0.997 121.056 119.914 0.242 0.000 2.332 446 V HA -0.276 3.846 4.120 0.004 0.000 0.248 446 V C 2.506 178.679 176.094 0.133 0.000 1.055 446 V CA 2.323 64.720 62.300 0.163 0.000 1.038 446 V CB -0.546 31.294 31.823 0.028 0.000 0.651 446 V HN 0.429 nan 8.190 nan 0.000 0.450 447 K N -1.059 119.389 120.400 0.080 0.000 2.057 447 K HA -0.211 4.112 4.320 0.004 0.000 0.206 447 K C 2.262 178.916 176.600 0.091 0.000 1.050 447 K CA 1.695 58.015 56.287 0.056 0.000 0.935 447 K CB -0.308 32.201 32.500 0.015 0.000 0.715 447 K HN 0.541 nan 8.250 nan 0.000 0.439 448 Y N 0.652 120.964 120.300 0.020 0.000 2.181 448 Y HA -0.189 4.363 4.550 0.004 0.000 0.288 448 Y C 1.936 177.899 175.900 0.106 0.000 1.146 448 Y CA 1.754 59.895 58.100 0.068 0.000 1.164 448 Y CB -0.281 38.251 38.460 0.120 0.000 0.982 448 Y HN 0.140 nan 8.280 nan 0.000 0.515 449 A N -0.742 122.242 122.820 0.274 0.000 1.930 449 A HA -0.123 4.199 4.320 0.004 0.000 0.217 449 A C 2.192 179.835 177.584 0.099 0.000 1.175 449 A CA 2.029 54.195 52.037 0.215 0.000 0.627 449 A CB -1.259 17.937 19.000 0.328 0.000 0.815 449 A HN 0.502 nan 8.150 nan 0.000 0.443 450 T N -0.087 114.523 114.554 0.094 0.000 2.674 450 T HA -0.138 4.214 4.350 0.004 0.000 0.265 450 T C 1.123 175.823 174.700 -0.000 0.000 1.039 450 T CA 1.498 63.638 62.100 0.066 0.000 1.150 450 T CB -0.415 68.492 68.868 0.064 0.000 0.864 450 T HN 0.661 nan 8.240 nan 0.000 0.427 451 N N 1.070 119.740 118.700 -0.051 0.000 2.727 451 N HA -0.224 4.519 4.740 0.004 0.000 0.249 451 N C -0.430 175.045 175.510 -0.058 0.000 1.048 451 N CA 0.780 53.772 53.050 -0.096 0.000 0.714 451 N CB -1.645 36.740 38.487 -0.169 0.000 0.959 451 N HN 0.608 nan 8.380 nan 0.000 0.544 452 K N -2.275 118.105 120.400 -0.033 0.000 3.035 452 K HA -0.221 4.101 4.320 0.004 0.000 0.262 452 K C 1.055 177.634 176.600 -0.035 0.000 1.024 452 K CA 1.028 57.298 56.287 -0.029 0.000 0.748 452 K CB -1.785 30.695 32.500 -0.033 0.000 1.247 452 K HN 0.964 nan 8.250 nan 0.000 0.482 453 G N 0.354 109.139 108.800 -0.024 0.000 2.232 453 G HA2 -0.329 3.634 3.960 0.004 0.000 0.226 453 G HA3 -0.329 3.634 3.960 0.004 0.000 0.226 453 G C -0.123 174.755 174.900 -0.037 0.000 0.996 453 G CA 0.114 45.198 45.100 -0.026 0.000 0.626 453 G HN 0.501 nan 8.290 nan 0.000 0.509 454 N N 1.037 119.703 118.700 -0.058 0.000 3.034 454 N HA 0.455 5.197 4.740 0.004 0.000 0.265 454 N C 0.086 175.546 175.510 -0.084 0.000 1.166 454 N CA -0.653 52.342 53.050 -0.093 0.000 1.081 454 N CB -0.046 38.385 38.487 -0.093 0.000 1.378 454 N HN 0.144 nan 8.380 nan 0.000 0.520 455 L N 2.548 123.736 121.223 -0.057 0.000 2.456 455 L HA 0.190 4.533 4.340 0.004 0.000 0.272 455 L C 0.554 177.517 176.870 0.156 0.000 1.189 455 L CA 0.695 55.587 54.840 0.087 0.000 0.846 455 L CB 0.575 42.790 42.059 0.260 0.000 1.111 455 L HN 0.381 nan 8.230 nan 0.000 0.475 456 R N 1.456 122.082 120.500 0.210 0.000 2.561 456 R HA 0.465 4.807 4.340 0.004 0.000 0.297 456 R C -0.574 175.932 176.300 0.342 0.000 0.969 456 R CA -0.735 55.526 56.100 0.269 0.000 0.879 456 R CB 1.613 31.941 30.300 0.045 0.000 1.178 456 R HN 0.570 nan 8.270 nan 0.000 0.445 457 S N 1.428 117.344 115.700 0.360 0.000 2.552 457 S HA 0.355 4.828 4.470 0.004 0.000 0.289 457 S C -0.144 174.532 174.600 0.127 0.000 1.304 457 S CA -0.119 58.176 58.200 0.158 0.000 1.063 457 S CB 0.967 64.264 63.200 0.162 0.000 0.848 457 S HN 0.706 nan 8.310 nan 0.000 0.499 458 A N 2.455 125.296 122.820 0.035 0.000 2.612 458 A HA 0.819 5.141 4.320 0.004 0.000 0.293 458 A C -1.224 176.357 177.584 -0.006 0.000 1.075 458 A CA -0.694 51.293 52.037 -0.083 0.000 0.680 458 A CB 1.184 20.082 19.000 -0.169 0.000 1.279 458 A HN 0.809 nan 8.150 nan 0.000 0.411 459 I N 0.201 120.755 120.570 -0.027 0.000 2.722 459 I HA 0.699 4.872 4.170 0.004 0.000 0.295 459 I C -1.073 175.125 176.117 0.136 0.000 1.161 459 I CA -0.065 61.341 61.300 0.178 0.000 1.032 459 I CB 2.467 40.538 38.000 0.119 0.000 1.244 459 I HN 0.585 nan 8.210 nan 0.000 0.421 460 T N 7.702 122.382 114.554 0.209 0.000 2.792 460 T HA 0.588 4.941 4.350 0.004 0.000 0.280 460 T C -0.511 173.989 174.700 -0.332 0.000 0.990 460 T CA -0.204 61.876 62.100 -0.033 0.000 0.960 460 T CB 0.918 69.803 68.868 0.028 0.000 0.939 460 T HN 0.309 nan 8.240 nan 0.000 0.439 461 I N 4.155 124.433 120.570 -0.486 0.000 2.382 461 I HA 0.407 4.579 4.170 0.004 0.000 0.285 461 I C -0.526 175.262 176.117 -0.549 0.000 1.007 461 I CA -0.675 60.365 61.300 -0.433 0.000 1.142 461 I CB 0.692 38.445 38.000 -0.412 0.000 1.289 461 I HN 0.464 nan 8.210 nan 0.000 0.453 462 F N 6.619 126.501 119.950 -0.114 0.000 2.375 462 F HA 0.426 4.956 4.527 0.004 0.000 0.313 462 F C -1.826 173.844 175.800 -0.217 0.000 1.176 462 F CA -2.339 55.513 58.000 -0.247 0.000 1.142 462 F CB -0.223 38.667 39.000 -0.184 0.000 1.275 462 F HN 0.227 nan 8.300 nan 0.000 0.544 463 P HA -0.028 nan 4.420 nan 0.000 0.266 463 P C -0.892 176.320 177.300 -0.147 0.000 1.193 463 P CA -0.135 62.782 63.100 -0.305 0.000 0.770 463 P CB 0.235 31.569 31.700 -0.609 0.000 0.836 464 Q N 2.724 122.390 119.800 -0.223 0.000 2.443 464 Q HA 0.184 4.526 4.340 0.004 0.000 0.232 464 Q C 0.128 175.999 176.000 -0.216 0.000 1.026 464 Q CA -0.671 54.826 55.803 -0.510 0.000 0.924 464 Q CB 0.708 28.863 28.738 -0.971 0.000 1.256 464 Q HN 0.306 nan 8.270 nan 0.000 0.519 465 R N 0.283 120.659 120.500 -0.207 0.000 2.623 465 R HA -0.002 4.340 4.340 0.004 0.000 0.271 465 R C 0.286 176.539 176.300 -0.077 0.000 1.043 465 R CA 1.113 57.172 56.100 -0.067 0.000 1.083 465 R CB 0.510 30.770 30.300 -0.068 0.000 0.974 465 R HN 0.965 nan 8.270 nan 0.000 0.436 466 T N -0.684 113.869 114.554 -0.002 0.000 3.556 466 T HA 0.009 4.362 4.350 0.004 0.000 0.204 466 T C 0.908 175.613 174.700 0.008 0.000 0.896 466 T CA 0.246 62.337 62.100 -0.015 0.000 1.380 466 T CB -0.298 68.557 68.868 -0.022 0.000 1.584 466 T HN 0.710 nan 8.240 nan 0.000 0.411 467 D N 0.905 121.335 120.400 0.050 0.000 2.339 467 D HA 0.284 4.927 4.640 0.004 0.000 0.217 467 D C 1.642 177.983 176.300 0.069 0.000 1.050 467 D CA 0.682 54.719 54.000 0.062 0.000 0.856 467 D CB -0.442 40.409 40.800 0.084 0.000 0.922 467 D HN 0.944 nan 8.370 nan 0.000 0.518 468 G N 0.879 109.724 108.800 0.074 0.000 2.179 468 G HA2 -0.362 3.600 3.960 0.004 0.000 0.260 468 G HA3 -0.362 3.600 3.960 0.004 0.000 0.260 468 G C 1.021 175.949 174.900 0.047 0.000 0.977 468 G CA 0.485 45.615 45.100 0.050 0.000 0.641 468 G HN 0.464 nan 8.290 nan 0.000 0.533 469 K N -0.589 119.863 120.400 0.088 0.000 2.353 469 K HA 0.226 4.548 4.320 0.004 0.000 0.195 469 K C 0.602 177.086 176.600 -0.192 0.000 1.031 469 K CA 0.357 56.628 56.287 -0.027 0.000 1.079 469 K CB 0.336 32.820 32.500 -0.027 0.000 0.857 469 K HN 0.520 nan 8.250 nan 0.000 0.535 470 H N 0.367 119.449 119.070 0.020 0.000 2.562 470 H HA 0.179 4.737 4.556 0.004 0.000 0.249 470 H C -1.120 174.238 175.328 0.049 0.000 1.195 470 H CA -0.747 55.314 56.048 0.021 0.000 0.938 470 H CB 0.205 29.995 29.762 0.047 0.000 1.891 470 H HN -0.017 nan 8.280 nan 0.000 0.595 471 D N 0.396 120.859 120.400 0.104 0.000 2.424 471 D HA 0.030 4.673 4.640 0.004 0.000 0.244 471 D C -0.071 176.289 176.300 0.101 0.000 1.134 471 D CA 0.208 54.296 54.000 0.146 0.000 0.881 471 D CB 0.494 41.348 40.800 0.089 0.000 1.191 471 D HN 0.111 nan 8.370 nan 0.000 0.445 472 F N 2.524 122.509 119.950 0.057 0.000 2.427 472 F HA 0.336 4.865 4.527 0.004 0.000 0.352 472 F C 1.036 176.865 175.800 0.048 0.000 1.100 472 F CA -0.137 57.883 58.000 0.032 0.000 1.191 472 F CB 0.621 39.644 39.000 0.039 0.000 1.128 472 F HN -0.133 nan 8.300 nan 0.000 0.533 473 R N 2.059 122.659 120.500 0.167 0.000 2.673 473 R HA 0.539 4.881 4.340 0.004 0.000 0.281 473 R C -1.584 174.843 176.300 0.213 0.000 0.991 473 R CA -1.002 55.205 56.100 0.177 0.000 0.896 473 R CB 1.978 32.364 30.300 0.143 0.000 1.201 473 R HN 0.341 nan 8.270 nan 0.000 0.457 474 V N 2.853 122.876 119.914 0.183 0.000 2.364 474 V HA 0.145 4.267 4.120 0.004 0.000 0.272 474 V C 0.338 176.602 176.094 0.285 0.000 1.036 474 V CA -0.393 62.023 62.300 0.192 0.000 0.880 474 V CB 1.157 33.039 31.823 0.097 0.000 0.991 474 V HN 0.735 nan 8.190 nan 0.000 0.460 475 W N 2.267 123.606 121.300 0.064 0.000 2.584 475 W HA 0.062 4.725 4.660 0.004 0.000 0.264 475 W C 0.989 177.530 176.519 0.038 0.000 1.264 475 W CA -0.478 56.977 57.345 0.184 0.000 1.306 475 W CB -0.644 29.055 29.460 0.399 0.000 1.110 475 W HN 0.518 nan 8.180 nan 0.000 0.606 476 N N 0.066 118.770 118.700 0.006 0.000 2.492 476 N HA 0.001 4.744 4.740 0.004 0.000 0.260 476 N C 1.190 176.523 175.510 -0.295 0.000 1.215 476 N CA 0.800 53.538 53.050 -0.519 0.000 0.923 476 N CB 0.759 39.041 38.487 -0.341 0.000 1.092 476 N HN -0.154 nan 8.380 nan 0.000 0.448 477 S N 0.877 116.379 115.700 -0.330 0.000 2.436 477 S HA -0.049 4.423 4.470 0.004 0.000 0.228 477 S C 0.322 174.815 174.600 -0.178 0.000 1.014 477 S CA 0.725 58.825 58.200 -0.166 0.000 0.950 477 S CB 0.012 63.167 63.200 -0.076 0.000 0.784 477 S HN 0.623 nan 8.310 nan 0.000 0.504 478 Q N -0.575 119.096 119.800 -0.214 0.000 2.423 478 Q HA 0.502 4.845 4.340 0.004 0.000 0.278 478 Q C 0.294 176.140 176.000 -0.256 0.000 1.097 478 Q CA -0.504 55.165 55.803 -0.223 0.000 0.809 478 Q CB 1.958 30.602 28.738 -0.157 0.000 1.391 478 Q HN 0.075 nan 8.270 nan 0.000 0.428 479 L N 0.676 121.744 121.223 -0.259 0.000 2.042 479 L HA -0.041 4.301 4.340 0.004 0.000 0.210 479 L C 0.545 177.250 176.870 -0.274 0.000 1.076 479 L CA 1.398 56.100 54.840 -0.229 0.000 0.749 479 L CB -0.115 41.806 42.059 -0.230 0.000 0.893 479 L HN 0.507 nan 8.230 nan 0.000 0.432 480 I N -0.397 119.922 120.570 -0.419 0.000 2.418 480 I HA 0.390 4.562 4.170 0.004 0.000 0.287 480 I C -0.212 175.312 176.117 -0.988 0.000 1.008 480 I CA -0.325 60.579 61.300 -0.659 0.000 1.104 480 I CB 1.707 39.263 38.000 -0.739 0.000 1.264 480 I HN 0.063 nan 8.210 nan 0.000 0.438 481 R N 4.115 124.169 120.500 -0.743 0.000 2.690 481 R HA 0.454 4.797 4.340 0.004 0.000 0.269 481 R C -1.815 174.281 176.300 -0.340 0.000 1.037 481 R CA -0.987 54.804 56.100 -0.516 0.000 0.877 481 R CB 2.448 32.643 30.300 -0.176 0.000 1.255 481 R HN 0.415 nan 8.270 nan 0.000 0.467 482 Y N 0.426 120.778 120.300 0.087 0.000 2.334 482 Y HA 0.461 5.013 4.550 0.004 0.000 0.328 482 Y C 0.824 176.785 175.900 0.103 0.000 1.130 482 Y CA -0.758 57.430 58.100 0.146 0.000 1.163 482 Y CB 1.649 40.280 38.460 0.284 0.000 1.207 482 Y HN 0.636 nan 8.280 nan 0.000 0.471 483 A N 1.994 124.960 122.820 0.244 0.000 2.520 483 A HA 0.446 4.768 4.320 0.004 0.000 0.235 483 A C 0.553 178.029 177.584 -0.181 0.000 1.065 483 A CA 0.481 52.499 52.037 -0.032 0.000 0.764 483 A CB -0.331 18.632 19.000 -0.061 0.000 1.002 483 A HN 0.899 nan 8.150 nan 0.000 0.502 484 G N 0.001 108.606 108.800 -0.324 0.000 2.513 484 G HA2 0.589 4.551 3.960 0.004 0.000 0.317 484 G HA3 0.589 4.551 3.960 0.004 0.000 0.317 484 G C -1.340 173.334 174.900 -0.375 0.000 1.277 484 G CA -0.358 44.587 45.100 -0.257 0.000 0.955 484 G HN 0.571 nan 8.290 nan 0.000 0.484 485 Y N 0.787 121.104 120.300 0.028 0.000 2.346 485 Y HA 0.460 5.012 4.550 0.004 0.000 0.332 485 Y C 0.300 176.198 175.900 -0.004 0.000 0.985 485 Y CA -1.097 57.014 58.100 0.018 0.000 1.112 485 Y CB 2.561 41.028 38.460 0.012 0.000 1.170 485 Y HN 0.435 nan 8.280 nan 0.000 0.447 486 K N 3.346 123.822 120.400 0.126 0.000 2.297 486 K HA 0.247 4.570 4.320 0.004 0.000 0.286 486 K C -0.401 176.237 176.600 0.063 0.000 1.053 486 K CA -0.275 56.053 56.287 0.068 0.000 0.940 486 K CB 0.585 33.109 32.500 0.040 0.000 1.019 486 K HN 0.525 nan 8.250 nan 0.000 0.475 487 Q N 4.568 124.392 119.800 0.040 0.000 2.221 487 Q HA 0.210 4.552 4.340 0.004 0.000 0.242 487 Q C -1.652 174.353 176.000 0.008 0.000 0.940 487 Q CA -1.970 53.844 55.803 0.019 0.000 0.896 487 Q CB 0.501 29.243 28.738 0.007 0.000 1.226 487 Q HN 0.467 nan 8.270 nan 0.000 0.463 488 P HA -0.204 nan 4.420 nan 0.000 0.217 488 P C 0.631 177.929 177.300 -0.003 0.000 1.151 488 P CA 1.649 64.746 63.100 -0.004 0.000 0.849 488 P CB 0.086 31.779 31.700 -0.012 0.000 0.787 489 D N -1.755 118.643 120.400 -0.004 0.000 2.363 489 D HA 0.028 4.671 4.640 0.004 0.000 0.226 489 D C 1.455 177.755 176.300 0.000 0.000 1.020 489 D CA 0.936 54.934 54.000 -0.004 0.000 0.892 489 D CB -0.852 39.944 40.800 -0.007 0.000 0.900 489 D HN 0.297 nan 8.370 nan 0.000 0.531 490 G N -0.123 108.679 108.800 0.004 0.000 2.194 490 G HA2 -0.282 3.681 3.960 0.004 0.000 0.236 490 G HA3 -0.282 3.681 3.960 0.004 0.000 0.236 490 G C 0.458 175.363 174.900 0.008 0.000 0.987 490 G CA 0.421 45.525 45.100 0.007 0.000 0.635 490 G HN 0.851 nan 8.290 nan 0.000 0.520 491 S N -0.278 115.426 115.700 0.006 0.000 2.624 491 S HA 0.686 5.158 4.470 0.004 0.000 0.263 491 S C 0.048 174.655 174.600 0.012 0.000 1.287 491 S CA 0.752 58.955 58.200 0.006 0.000 0.990 491 S CB 1.835 65.036 63.200 0.002 0.000 0.950 491 S HN 0.669 nan 8.310 nan 0.000 0.561 492 T N 1.695 116.252 114.554 0.006 0.000 2.841 492 T HA 0.517 4.870 4.350 0.004 0.000 0.283 492 T C -0.928 173.777 174.700 0.008 0.000 1.000 492 T CA -0.539 61.568 62.100 0.011 0.000 0.977 492 T CB 1.185 70.041 68.868 -0.019 0.000 0.979 492 T HN 0.609 nan 8.240 nan 0.000 0.446 493 L N 3.459 124.721 121.223 0.065 0.000 2.289 493 L HA 0.742 5.084 4.340 0.004 0.000 0.285 493 L C 0.693 177.615 176.870 0.087 0.000 1.049 493 L CA 1.117 56.005 54.840 0.080 0.000 0.804 493 L CB 0.028 42.164 42.059 0.128 0.000 1.195 493 L HN 0.994 nan 8.230 nan 0.000 0.428 494 G N 3.919 112.690 108.800 -0.047 0.000 2.542 494 G HA2 -0.240 3.722 3.960 0.004 0.000 0.235 494 G HA3 -0.240 3.722 3.960 0.004 0.000 0.235 494 G C -0.694 173.949 174.900 -0.428 0.000 1.286 494 G CA -0.033 44.992 45.100 -0.125 0.000 0.904 494 G HN 0.860 nan 8.290 nan 0.000 0.577 495 D N 1.420 121.683 120.400 -0.229 0.000 2.336 495 D HA 0.489 5.132 4.640 0.004 0.000 0.249 495 D C -0.842 175.399 176.300 -0.098 0.000 1.213 495 D CA -1.857 52.002 54.000 -0.235 0.000 0.870 495 D CB 1.223 42.204 40.800 0.302 0.000 1.076 495 D HN 0.005 nan 8.370 nan 0.000 0.483 496 P HA -0.086 nan 4.420 nan 0.000 0.221 496 P C 0.935 178.249 177.300 0.023 0.000 1.145 496 P CA 0.859 63.934 63.100 -0.043 0.000 0.795 496 P CB 0.232 31.905 31.700 -0.044 0.000 0.775 497 A N -0.218 122.641 122.820 0.066 0.000 2.070 497 A HA -0.161 4.162 4.320 0.004 0.000 0.220 497 A C 1.678 179.326 177.584 0.107 0.000 1.159 497 A CA 1.528 53.628 52.037 0.104 0.000 0.656 497 A CB -0.878 18.214 19.000 0.154 0.000 0.800 497 A HN 0.182 nan 8.150 nan 0.000 0.453 498 N N -0.648 118.110 118.700 0.096 0.000 2.204 498 N HA 0.139 4.881 4.740 0.004 0.000 0.219 498 N C 1.128 176.674 175.510 0.060 0.000 1.151 498 N CA 0.272 53.388 53.050 0.110 0.000 0.867 498 N CB 0.626 39.193 38.487 0.134 0.000 1.043 498 N HN 0.199 nan 8.380 nan 0.000 0.516 499 V N 1.273 121.198 119.914 0.019 0.000 2.252 499 V HA -0.287 3.836 4.120 0.004 0.000 0.249 499 V C 2.638 178.713 176.094 -0.030 0.000 1.056 499 V CA 1.892 64.180 62.300 -0.020 0.000 1.022 499 V CB -0.410 31.411 31.823 -0.003 0.000 0.641 499 V HN 0.374 nan 8.190 nan 0.000 0.445 500 Q N -1.084 118.705 119.800 -0.018 0.000 2.050 500 Q HA -0.248 4.095 4.340 0.004 0.000 0.202 500 Q C 2.184 178.057 176.000 -0.211 0.000 0.980 500 Q CA 2.278 58.022 55.803 -0.099 0.000 0.840 500 Q CB -0.205 28.488 28.738 -0.075 0.000 0.898 500 Q HN 0.649 nan 8.270 nan 0.000 0.424 501 F N 0.803 120.571 119.950 -0.303 0.000 2.186 501 F HA -0.153 4.377 4.527 0.004 0.000 0.299 501 F C 2.096 177.779 175.800 -0.194 0.000 1.090 501 F CA 1.739 59.539 58.000 -0.334 0.000 1.307 501 F CB -0.395 38.491 39.000 -0.190 0.000 1.019 501 F HN 0.001 nan 8.300 nan 0.000 0.489 502 T N 0.324 114.778 114.554 -0.167 0.000 2.684 502 T HA -0.229 4.123 4.350 0.004 0.000 0.267 502 T C 1.720 176.332 174.700 -0.147 0.000 1.036 502 T CA 1.978 63.971 62.100 -0.180 0.000 1.148 502 T CB -0.360 68.424 68.868 -0.140 0.000 0.863 502 T HN 0.401 nan 8.240 nan 0.000 0.436 503 E N 0.532 120.652 120.200 -0.133 0.000 2.085 503 E HA -0.084 4.269 4.350 0.004 0.000 0.194 503 E C 2.216 178.724 176.600 -0.153 0.000 0.994 503 E CA 0.985 57.328 56.400 -0.095 0.000 0.801 503 E CB -0.339 29.310 29.700 -0.085 0.000 0.743 503 E HN 0.482 nan 8.360 nan 0.000 0.453 504 I N 0.891 121.299 120.570 -0.270 0.000 2.118 504 I HA -0.381 3.791 4.170 0.004 0.000 0.241 504 I C 2.556 178.516 176.117 -0.262 0.000 1.070 504 I CA 0.939 62.081 61.300 -0.263 0.000 1.327 504 I CB -0.530 37.284 38.000 -0.309 0.000 1.034 504 I HN 0.271 nan 8.210 nan 0.000 0.405 505 C N 0.942 119.982 119.300 -0.433 0.000 2.385 505 C HA -0.216 4.246 4.460 0.004 0.000 0.275 505 C C 2.759 177.756 174.990 0.011 0.000 1.207 505 C CA 0.928 59.758 59.018 -0.313 0.000 1.760 505 C CB -1.013 26.417 27.740 -0.517 0.000 2.051 505 C HN 0.444 nan 8.230 nan 0.000 0.467 506 I N -0.023 120.606 120.570 0.099 0.000 2.208 506 I HA -0.275 3.897 4.170 0.004 0.000 0.245 506 I C 2.817 178.936 176.117 0.003 0.000 1.097 506 I CA 1.591 62.957 61.300 0.109 0.000 1.363 506 I CB -0.661 37.395 38.000 0.093 0.000 1.051 506 I HN 0.474 nan 8.210 nan 0.000 0.413 507 Q N 0.384 120.155 119.800 -0.048 0.000 2.170 507 Q HA -0.227 4.115 4.340 0.004 0.000 0.203 507 Q C 1.870 177.815 176.000 -0.091 0.000 0.976 507 Q CA 1.164 56.919 55.803 -0.081 0.000 0.858 507 Q CB 0.136 28.808 28.738 -0.110 0.000 0.907 507 Q HN 0.481 nan 8.270 nan 0.000 0.433 508 Q N -1.401 118.346 119.800 -0.087 0.000 2.444 508 Q HA 0.053 4.396 4.340 0.004 0.000 0.206 508 Q C 0.975 176.936 176.000 -0.066 0.000 0.948 508 Q CA 0.954 56.702 55.803 -0.092 0.000 0.946 508 Q CB 0.899 29.564 28.738 -0.122 0.000 1.027 508 Q HN 0.575 nan 8.270 nan 0.000 0.513 509 G N -0.136 108.647 108.800 -0.028 0.000 2.168 509 G HA2 -0.207 3.756 3.960 0.004 0.000 0.197 509 G HA3 -0.207 3.756 3.960 0.004 0.000 0.197 509 G C -0.549 174.378 174.900 0.046 0.000 0.997 509 G CA -0.238 44.852 45.100 -0.017 0.000 0.658 509 G HN 0.295 nan 8.290 nan 0.000 0.513 510 W N 3.681 124.911 121.300 -0.117 0.000 2.303 510 W HA 0.636 5.298 4.660 0.004 0.000 0.318 510 W C 0.138 176.626 176.519 -0.052 0.000 1.362 510 W CA -0.951 56.339 57.345 -0.091 0.000 1.234 510 W CB 0.711 30.110 29.460 -0.101 0.000 1.248 510 W HN -0.077 nan 8.180 nan 0.000 0.546 511 K N 6.441 126.563 120.400 -0.464 0.000 2.292 511 K HA 0.361 4.683 4.320 0.004 0.000 0.290 511 K C -0.119 175.860 176.600 -1.035 0.000 1.083 511 K CA -0.166 55.797 56.287 -0.541 0.000 0.918 511 K CB 0.352 32.672 32.500 -0.300 0.000 1.089 511 K HN 0.509 nan 8.250 nan 0.000 0.473 512 A N 5.488 127.746 122.820 -0.937 0.000 2.354 512 A HA 0.340 4.662 4.320 0.004 0.000 0.281 512 A C -1.304 175.954 177.584 -0.544 0.000 1.174 512 A CA -1.166 50.233 52.037 -1.064 0.000 0.828 512 A CB 0.273 18.960 19.000 -0.522 0.000 1.099 512 A HN 0.372 nan 8.150 nan 0.000 0.516 513 P HA -0.143 nan 4.420 nan 0.000 0.216 513 P C -0.050 177.124 177.300 -0.210 0.000 1.150 513 P CA 0.706 63.705 63.100 -0.169 0.000 0.837 513 P CB -0.018 31.687 31.700 0.008 0.000 0.786 514 R N -1.662 118.651 120.500 -0.310 0.000 3.261 514 R HA -0.080 4.263 4.340 0.004 0.000 0.257 514 R C 0.553 176.678 176.300 -0.292 0.000 1.014 514 R CA 0.244 55.902 56.100 -0.736 0.000 0.681 514 R CB -2.558 27.309 30.300 -0.721 0.000 1.155 514 R HN 0.378 nan 8.270 nan 0.000 0.424 515 G N -0.643 108.164 108.800 0.012 0.000 2.932 515 G HA2 0.450 4.413 3.960 0.004 0.000 0.283 515 G HA3 0.450 4.413 3.960 0.004 0.000 0.283 515 G C 0.211 175.195 174.900 0.141 0.000 1.336 515 G CA -0.702 44.440 45.100 0.070 0.000 1.056 515 G HN 0.181 nan 8.290 nan 0.000 0.522 516 R N -1.483 119.035 120.500 0.030 0.000 2.153 516 R HA 0.157 4.499 4.340 0.004 0.000 0.218 516 R C 0.105 176.110 176.300 -0.492 0.000 1.072 516 R CA 0.945 56.925 56.100 -0.199 0.000 0.990 516 R CB -0.120 29.993 30.300 -0.311 0.000 0.889 516 R HN 0.368 nan 8.270 nan 0.000 0.452 517 F N 0.827 120.792 119.950 0.025 0.000 2.577 517 F HA 0.266 4.796 4.527 0.004 0.000 0.342 517 F C -0.980 174.873 175.800 0.088 0.000 1.479 517 F CA -1.101 56.710 58.000 -0.315 0.000 1.110 517 F CB 0.842 39.487 39.000 -0.592 0.000 1.306 517 F HN -0.221 nan 8.300 nan 0.000 0.554 518 D N 1.597 122.254 120.400 0.427 0.000 2.295 518 D HA 0.168 4.811 4.640 0.004 0.000 0.248 518 D C 0.186 176.817 176.300 0.552 0.000 1.154 518 D CA 0.061 54.359 54.000 0.498 0.000 0.857 518 D CB 2.264 43.403 40.800 0.565 0.000 1.117 518 D HN -0.053 nan 8.370 nan 0.000 0.468 519 V N 3.957 124.136 119.914 0.442 0.000 2.485 519 V HA -0.031 4.092 4.120 0.004 0.000 0.287 519 V C 1.001 177.148 176.094 0.088 0.000 1.022 519 V CA -0.222 62.204 62.300 0.210 0.000 1.067 519 V CB 0.012 31.906 31.823 0.119 0.000 0.967 519 V HN 0.352 nan 8.190 nan 0.000 0.479 520 L N 8.853 130.036 121.223 -0.067 0.000 2.483 520 L HA 0.232 4.574 4.340 0.004 0.000 0.275 520 L C -1.575 175.106 176.870 -0.314 0.000 1.220 520 L CA -1.090 53.566 54.840 -0.306 0.000 0.833 520 L CB 0.307 42.290 42.059 -0.127 0.000 1.102 520 L HN 0.486 nan 8.230 nan 0.000 0.490 521 P HA 0.175 nan 4.420 nan 0.000 0.276 521 P C -0.913 176.313 177.300 -0.123 0.000 1.252 521 P CA -0.501 62.393 63.100 -0.343 0.000 0.802 521 P CB 0.821 32.170 31.700 -0.585 0.000 1.035 522 L N 0.881 122.112 121.223 0.014 0.000 2.371 522 L HA 0.298 4.640 4.340 0.004 0.000 0.272 522 L C 0.421 177.352 176.870 0.101 0.000 1.124 522 L CA -0.739 54.172 54.840 0.118 0.000 0.816 522 L CB 0.419 42.606 42.059 0.213 0.000 1.129 522 L HN 0.244 nan 8.230 nan 0.000 0.448 523 L N 4.910 126.229 121.223 0.160 0.000 2.345 523 L HA 0.526 4.869 4.340 0.004 0.000 0.274 523 L C -0.918 175.941 176.870 -0.020 0.000 0.999 523 L CA 0.004 54.853 54.840 0.015 0.000 0.849 523 L CB 1.060 43.161 42.059 0.070 0.000 1.220 523 L HN 0.363 nan 8.230 nan 0.000 0.422 524 L N 4.533 125.712 121.223 -0.074 0.000 2.362 524 L HA 0.586 4.929 4.340 0.004 0.000 0.275 524 L C -0.494 176.277 176.870 -0.166 0.000 0.998 524 L CA -0.557 54.264 54.840 -0.032 0.000 0.820 524 L CB 1.964 44.081 42.059 0.096 0.000 1.270 524 L HN 0.575 nan 8.230 nan 0.000 0.415 525 Q N 2.839 122.550 119.800 -0.149 0.000 2.333 525 Q HA 0.753 5.096 4.340 0.004 0.000 0.268 525 Q C -1.409 174.425 176.000 -0.277 0.000 1.007 525 Q CA -0.576 55.104 55.803 -0.205 0.000 0.810 525 Q CB 2.174 30.892 28.738 -0.033 0.000 1.264 525 Q HN 0.779 nan 8.270 nan 0.000 0.452 526 A N 4.168 126.741 122.820 -0.412 0.000 2.342 526 A HA 0.393 4.715 4.320 0.004 0.000 0.323 526 A C 0.127 177.190 177.584 -0.868 0.000 1.125 526 A CA -0.384 51.114 52.037 -0.898 0.000 0.785 526 A CB 0.809 19.515 19.000 -0.489 0.000 1.221 526 A HN 1.117 nan 8.150 nan 0.000 0.463 527 N N 0.982 118.839 118.700 -1.404 0.000 2.725 527 N HA -0.250 4.493 4.740 0.004 0.000 0.249 527 N C 1.002 176.390 175.510 -0.203 0.000 1.103 527 N CA 1.444 54.209 53.050 -0.474 0.000 0.707 527 N CB -0.674 37.712 38.487 -0.167 0.000 1.043 527 N HN 2.274 nan 8.380 nan 0.000 0.553 528 G N -1.199 107.467 108.800 -0.224 0.000 2.189 528 G HA2 -0.332 3.631 3.960 0.004 0.000 0.267 528 G HA3 -0.332 3.631 3.960 0.004 0.000 0.267 528 G C 0.229 175.091 174.900 -0.063 0.000 0.975 528 G CA 0.565 45.589 45.100 -0.126 0.000 0.644 528 G HN 0.588 nan 8.290 nan 0.000 0.537 529 N N 1.168 119.793 118.700 -0.124 0.000 2.354 529 N HA 0.271 5.013 4.740 0.004 0.000 0.246 529 N C 0.109 175.553 175.510 -0.111 0.000 1.285 529 N CA -0.154 52.847 53.050 -0.082 0.000 0.925 529 N CB 0.256 38.683 38.487 -0.099 0.000 1.174 529 N HN 0.199 nan 8.380 nan 0.000 0.478 530 D N 1.025 121.367 120.400 -0.097 0.000 2.423 530 D HA 0.126 4.769 4.640 0.004 0.000 0.238 530 D C -1.821 174.235 176.300 -0.407 0.000 1.142 530 D CA -0.437 53.395 54.000 -0.281 0.000 0.884 530 D CB 0.099 40.888 40.800 -0.018 0.000 1.199 530 D HN 0.289 nan 8.370 nan 0.000 0.438 531 P HA 0.219 nan 4.420 nan 0.000 0.276 531 P C -0.760 176.282 177.300 -0.429 0.000 1.252 531 P CA -0.396 62.311 63.100 -0.654 0.000 0.802 531 P CB 1.199 32.125 31.700 -1.290 0.000 1.035 532 E N 0.154 120.137 120.200 -0.361 0.000 2.288 532 E HA 0.470 4.822 4.350 0.004 0.000 0.268 532 E C -0.650 175.547 176.600 -0.672 0.000 0.885 532 E CA -0.960 55.162 56.400 -0.464 0.000 0.767 532 E CB 1.726 31.148 29.700 -0.463 0.000 1.220 532 E HN 0.321 nan 8.360 nan 0.000 0.427 533 L N 2.527 123.298 121.223 -0.754 0.000 2.326 533 L HA 0.462 4.804 4.340 0.004 0.000 0.278 533 L C -0.945 175.268 176.870 -1.096 0.000 1.092 533 L CA -0.123 54.319 54.840 -0.663 0.000 0.810 533 L CB 0.222 42.056 42.059 -0.374 0.000 1.153 533 L HN 0.450 nan 8.230 nan 0.000 0.439 534 F N 0.801 120.548 119.950 -0.338 0.000 2.608 534 F HA 0.326 4.856 4.527 0.004 0.000 0.309 534 F C -0.141 175.479 175.800 -0.301 0.000 1.103 534 F CA -0.680 57.005 58.000 -0.524 0.000 0.954 534 F CB 1.734 40.077 39.000 -1.096 0.000 1.267 534 F HN 0.344 nan 8.300 nan 0.000 0.444 535 Q N 3.474 123.258 119.800 -0.027 0.000 2.274 535 Q HA 0.507 4.850 4.340 0.004 0.000 0.256 535 Q C -0.622 175.542 176.000 0.273 0.000 0.927 535 Q CA -0.534 55.333 55.803 0.107 0.000 0.939 535 Q CB 1.062 29.879 28.738 0.130 0.000 1.201 535 Q HN 0.661 nan 8.270 nan 0.000 0.426 536 I N 6.704 127.437 120.570 0.272 0.000 2.618 536 I HA 0.078 4.250 4.170 0.004 0.000 0.284 536 I C -1.917 174.322 176.117 0.203 0.000 1.146 536 I CA -1.860 59.608 61.300 0.280 0.000 1.425 536 I CB 0.425 38.504 38.000 0.131 0.000 1.383 536 I HN 0.477 nan 8.210 nan 0.000 0.562 537 P HA 0.023 nan 4.420 nan 0.000 0.261 537 P C -2.012 175.346 177.300 0.097 0.000 1.183 537 P CA -0.882 62.300 63.100 0.136 0.000 0.761 537 P CB -0.004 31.756 31.700 0.100 0.000 0.785 538 P HA -0.204 nan 4.420 nan 0.000 0.216 538 P C 1.341 178.680 177.300 0.066 0.000 1.150 538 P CA 1.437 64.589 63.100 0.087 0.000 0.837 538 P CB -0.204 31.552 31.700 0.093 0.000 0.786 539 E N -0.460 119.774 120.200 0.057 0.000 2.401 539 E HA -0.135 4.217 4.350 0.004 0.000 0.199 539 E C 1.253 177.873 176.600 0.033 0.000 1.023 539 E CA 0.974 57.398 56.400 0.041 0.000 0.859 539 E CB -0.806 28.916 29.700 0.035 0.000 0.780 539 E HN 0.217 nan 8.360 nan 0.000 0.523 540 L N 0.827 122.071 121.223 0.035 0.000 2.529 540 L HA 0.106 4.449 4.340 0.004 0.000 0.223 540 L C 0.605 177.493 176.870 0.030 0.000 1.113 540 L CA 0.294 55.149 54.840 0.025 0.000 0.861 540 L CB 0.545 42.611 42.059 0.011 0.000 1.012 540 L HN -0.113 nan 8.230 nan 0.000 0.461 541 V N 1.782 121.719 119.914 0.038 0.000 2.322 541 V HA 0.170 4.293 4.120 0.004 0.000 0.258 541 V C 0.010 176.137 176.094 0.055 0.000 1.074 541 V CA -0.667 61.657 62.300 0.039 0.000 0.909 541 V CB 0.976 32.822 31.823 0.039 0.000 1.090 541 V HN -0.000 nan 8.190 nan 0.000 0.486 542 L N 6.019 127.277 121.223 0.059 0.000 2.319 542 L HA 0.459 4.801 4.340 0.004 0.000 0.280 542 L C 0.135 177.046 176.870 0.068 0.000 1.099 542 L CA 0.740 55.607 54.840 0.046 0.000 0.828 542 L CB 0.472 42.551 42.059 0.035 0.000 1.150 542 L HN 0.656 nan 8.230 nan 0.000 0.442 543 E N 3.351 123.571 120.200 0.033 0.000 2.343 543 E HA 0.604 4.957 4.350 0.004 0.000 0.270 543 E C -1.515 175.047 176.600 -0.065 0.000 0.895 543 E CA -0.966 55.457 56.400 0.038 0.000 0.767 543 E CB 2.572 32.327 29.700 0.091 0.000 1.248 543 E HN 0.353 nan 8.360 nan 0.000 0.440 544 V N 2.961 122.814 119.914 -0.101 0.000 2.409 544 V HA 0.295 4.418 4.120 0.004 0.000 0.290 544 V C -2.451 173.620 176.094 -0.039 0.000 1.017 544 V CA -2.126 60.063 62.300 -0.185 0.000 0.841 544 V CB 1.343 32.834 31.823 -0.554 0.000 1.003 544 V HN 0.539 nan 8.190 nan 0.000 0.426 545 P HA 0.188 nan 4.420 nan 0.000 0.267 545 P C -0.593 176.754 177.300 0.078 0.000 1.205 545 P CA -0.019 63.089 63.100 0.014 0.000 0.765 545 P CB 0.383 32.089 31.700 0.010 0.000 0.828 546 I N 4.656 125.317 120.570 0.152 0.000 2.315 546 I HA 0.317 4.490 4.170 0.004 0.000 0.291 546 I C 1.048 177.336 176.117 0.286 0.000 1.006 546 I CA -0.331 61.115 61.300 0.244 0.000 1.265 546 I CB 0.329 38.561 38.000 0.385 0.000 1.387 546 I HN 0.441 nan 8.210 nan 0.000 0.475 547 R N 5.395 126.009 120.500 0.190 0.000 2.888 547 R HA 0.527 4.870 4.340 0.004 0.000 0.266 547 R C -1.137 175.164 176.300 0.002 0.000 1.020 547 R CA -0.689 55.526 56.100 0.192 0.000 0.963 547 R CB 2.092 32.506 30.300 0.190 0.000 1.197 547 R HN 0.584 nan 8.270 nan 0.000 0.481 548 H N 1.269 120.205 119.070 -0.222 0.000 2.492 548 H HA 0.315 4.873 4.556 0.004 0.000 0.345 548 H C -1.789 173.242 175.328 -0.496 0.000 1.136 548 H CA -2.034 53.733 56.048 -0.468 0.000 1.202 548 H CB 2.495 31.892 29.762 -0.608 0.000 1.524 548 H HN 0.305 nan 8.280 nan 0.000 0.506 549 P HA -0.042 nan 4.420 nan 0.000 0.221 549 P C 0.321 177.317 177.300 -0.506 0.000 1.150 549 P CA 1.252 63.683 63.100 -1.116 0.000 0.800 549 P CB 0.651 31.496 31.700 -1.426 0.000 0.787 550 K N -2.134 118.054 120.400 -0.353 0.000 2.399 550 K HA 0.164 4.487 4.320 0.004 0.000 0.196 550 K C 0.096 176.628 176.600 -0.113 0.000 1.117 550 K CA 0.036 56.176 56.287 -0.245 0.000 0.965 550 K CB 0.191 32.494 32.500 -0.328 0.000 0.983 550 K HN -0.013 nan 8.250 nan 0.000 0.531 551 F N 2.706 122.595 119.950 -0.103 0.000 2.368 551 F HA 0.121 4.651 4.527 0.004 0.000 0.362 551 F C 1.133 176.652 175.800 -0.469 0.000 1.137 551 F CA -1.875 55.804 58.000 -0.535 0.000 1.161 551 F CB 0.669 38.948 39.000 -1.202 0.000 1.265 551 F HN 0.007 nan 8.300 nan 0.000 0.530 552 D N 3.717 124.063 120.400 -0.090 0.000 2.264 552 D HA -0.178 4.465 4.640 0.004 0.000 0.208 552 D C 1.876 178.213 176.300 0.062 0.000 0.966 552 D CA 1.107 55.114 54.000 0.011 0.000 0.864 552 D CB -0.018 40.831 40.800 0.082 0.000 0.933 552 D HN 0.629 nan 8.370 nan 0.000 0.499 553 W N -0.920 120.488 121.300 0.180 0.000 2.905 553 W HA 0.056 4.718 4.660 0.004 0.000 0.251 553 W C 1.138 177.737 176.519 0.133 0.000 1.305 553 W CA -0.574 56.836 57.345 0.108 0.000 1.465 553 W CB -1.135 28.340 29.460 0.026 0.000 1.122 553 W HN -0.105 nan 8.180 nan 0.000 0.659 554 F N 3.966 123.803 119.950 -0.188 0.000 2.134 554 F HA -0.220 4.309 4.527 0.004 0.000 0.299 554 F C 2.702 178.568 175.800 0.109 0.000 1.097 554 F CA 2.950 60.917 58.000 -0.056 0.000 1.264 554 F CB -0.264 38.599 39.000 -0.228 0.000 1.001 554 F HN -0.134 nan 8.300 nan 0.000 0.479 555 K N -0.541 120.061 120.400 0.336 0.000 2.152 555 K HA -0.195 4.127 4.320 0.004 0.000 0.206 555 K C 1.222 177.921 176.600 0.166 0.000 1.048 555 K CA 1.947 58.381 56.287 0.245 0.000 0.933 555 K CB -0.663 31.945 32.500 0.180 0.000 0.721 555 K HN 0.218 nan 8.250 nan 0.000 0.447 556 D N 1.243 121.744 120.400 0.169 0.000 2.363 556 D HA -0.014 4.628 4.640 0.004 0.000 0.220 556 D C 1.781 178.131 176.300 0.083 0.000 0.994 556 D CA 0.492 54.568 54.000 0.127 0.000 0.890 556 D CB 0.060 40.946 40.800 0.143 0.000 0.906 556 D HN 0.284 nan 8.370 nan 0.000 0.530 557 L N 0.100 121.350 121.223 0.044 0.000 2.265 557 L HA -0.064 4.279 4.340 0.004 0.000 0.215 557 L C 1.719 178.608 176.870 0.031 0.000 1.117 557 L CA 0.928 55.751 54.840 -0.030 0.000 0.782 557 L CB -0.477 41.452 42.059 -0.217 0.000 0.914 557 L HN 0.130 nan 8.230 nan 0.000 0.441 558 G N 0.192 109.034 108.800 0.069 0.000 2.143 558 G HA2 -0.272 3.691 3.960 0.004 0.000 0.248 558 G HA3 -0.272 3.691 3.960 0.004 0.000 0.248 558 G C 0.118 175.088 174.900 0.117 0.000 0.991 558 G CA -0.153 45.014 45.100 0.112 0.000 0.689 558 G HN 0.233 nan 8.290 nan 0.000 0.522 559 L N 0.015 121.263 121.223 0.042 0.000 2.371 559 L HA 0.663 5.006 4.340 0.004 0.000 0.272 559 L C 0.730 177.504 176.870 -0.161 0.000 1.124 559 L CA -0.305 54.495 54.840 -0.067 0.000 0.816 559 L CB 1.186 43.181 42.059 -0.107 0.000 1.129 559 L HN 0.451 nan 8.230 nan 0.000 0.448 560 K N 1.500 121.610 120.400 -0.484 0.000 2.509 560 K HA 0.542 4.865 4.320 0.004 0.000 0.266 560 K C -1.769 174.873 176.600 0.069 0.000 0.987 560 K CA -1.035 55.123 56.287 -0.215 0.000 0.868 560 K CB 2.424 34.729 32.500 -0.326 0.000 1.421 560 K HN 0.507 nan 8.250 nan 0.000 0.444 561 W N 2.195 123.513 121.300 0.030 0.000 3.029 561 W HA 0.366 5.029 4.660 0.005 0.000 0.339 561 W C -1.061 175.560 176.519 0.170 0.000 1.198 561 W CA -0.947 56.465 57.345 0.111 0.000 1.148 561 W CB 1.825 31.240 29.460 -0.075 0.000 1.451 561 W HN 0.715 nan 8.180 nan 0.000 0.564 562 Y N 0.193 120.451 120.300 -0.071 0.000 2.301 562 Y HA 0.524 5.077 4.550 0.004 0.000 0.328 562 Y C 0.991 177.119 175.900 0.381 0.000 1.242 562 Y CA -0.148 57.972 58.100 0.032 0.000 1.323 562 Y CB 0.226 38.568 38.460 -0.198 0.000 1.266 562 Y HN 0.456 nan 8.280 nan 0.000 0.527 563 G N 1.606 110.674 108.800 0.447 0.000 2.551 563 G HA2 0.001 3.964 3.960 0.004 0.000 0.216 563 G HA3 0.001 3.964 3.960 0.004 0.000 0.216 563 G C -0.294 174.963 174.900 0.596 0.000 1.137 563 G CA 0.065 45.490 45.100 0.542 0.000 0.798 563 G HN 0.553 nan 8.290 nan 0.000 0.536 564 L N 2.446 123.979 121.223 0.516 0.000 2.301 564 L HA 0.485 4.828 4.340 0.004 0.000 0.278 564 L C -2.365 174.651 176.870 0.244 0.000 1.022 564 L CA -2.652 52.370 54.840 0.304 0.000 0.854 564 L CB 1.732 43.904 42.059 0.187 0.000 1.226 564 L HN -0.196 nan 8.230 nan 0.000 0.429 565 P HA 0.336 nan 4.420 nan 0.000 0.282 565 P C -1.322 175.871 177.300 -0.178 0.000 1.274 565 P CA -0.271 62.702 63.100 -0.212 0.000 0.770 565 P CB 1.401 32.601 31.700 -0.833 0.000 0.867 566 A N 4.316 127.026 122.820 -0.184 0.000 2.605 566 A HA 0.399 4.722 4.320 0.004 0.000 0.293 566 A C -0.479 176.852 177.584 -0.422 0.000 1.216 566 A CA -0.640 51.221 52.037 -0.293 0.000 0.742 566 A CB 0.761 19.611 19.000 -0.249 0.000 1.170 566 A HN 0.299 nan 8.150 nan 0.000 0.443 567 V N 2.994 122.484 119.914 -0.708 0.000 2.470 567 V HA 0.260 4.383 4.120 0.004 0.000 0.276 567 V C 1.241 176.875 176.094 -0.768 0.000 1.040 567 V CA 1.104 62.938 62.300 -0.777 0.000 1.008 567 V CB 1.061 32.257 31.823 -1.044 0.000 0.990 567 V HN 1.079 nan 8.190 nan 0.000 0.477 568 S N 2.040 117.499 115.700 -0.401 0.000 2.603 568 S HA 0.053 4.526 4.470 0.004 0.000 0.232 568 S C 0.864 175.397 174.600 -0.112 0.000 1.016 568 S CA -0.034 58.025 58.200 -0.236 0.000 0.976 568 S CB -0.111 62.989 63.200 -0.168 0.000 0.921 568 S HN 0.803 nan 8.310 nan 0.000 0.516 569 N N 1.008 119.640 118.700 -0.114 0.000 2.203 569 N HA 0.299 5.042 4.740 0.004 0.000 0.207 569 N C 0.061 175.584 175.510 0.022 0.000 1.130 569 N CA -0.260 52.765 53.050 -0.041 0.000 0.861 569 N CB -0.261 38.197 38.487 -0.050 0.000 1.005 569 N HN 0.380 nan 8.380 nan 0.000 0.507 570 M N 0.322 119.953 119.600 0.051 0.000 2.494 570 M HA 0.393 4.875 4.480 0.004 0.000 0.300 570 M C -0.615 175.803 176.300 0.197 0.000 1.189 570 M CA -0.952 54.425 55.300 0.129 0.000 0.982 570 M CB 1.998 34.689 32.600 0.151 0.000 1.534 570 M HN 0.038 nan 8.290 nan 0.000 0.488 571 L N 2.034 123.379 121.223 0.203 0.000 2.341 571 L HA 0.578 4.921 4.340 0.004 0.000 0.278 571 L C -1.641 175.369 176.870 0.233 0.000 1.005 571 L CA -0.987 53.970 54.840 0.195 0.000 0.818 571 L CB 1.520 43.642 42.059 0.104 0.000 1.259 571 L HN 0.571 nan 8.230 nan 0.000 0.418 572 L N 4.759 126.126 121.223 0.240 0.000 2.282 572 L HA 0.474 4.816 4.340 0.004 0.000 0.288 572 L C -0.524 176.393 176.870 0.078 0.000 1.033 572 L CA 0.245 55.124 54.840 0.066 0.000 0.807 572 L CB 1.389 43.482 42.059 0.058 0.000 1.209 572 L HN 0.723 nan 8.230 nan 0.000 0.423 573 E N 5.933 126.091 120.200 -0.071 0.000 2.145 573 E HA 0.507 4.860 4.350 0.004 0.000 0.270 573 E C -1.525 174.999 176.600 -0.126 0.000 0.906 573 E CA -0.512 55.860 56.400 -0.048 0.000 0.761 573 E CB 1.013 30.677 29.700 -0.060 0.000 1.116 573 E HN 0.717 nan 8.360 nan 0.000 0.408 574 I N 3.378 123.884 120.570 -0.107 0.000 2.478 574 I HA 0.312 4.484 4.170 0.004 0.000 0.287 574 I C 0.750 176.637 176.117 -0.383 0.000 1.042 574 I CA -0.657 60.434 61.300 -0.348 0.000 1.067 574 I CB 2.040 39.790 38.000 -0.417 0.000 1.233 574 I HN 0.866 nan 8.210 nan 0.000 0.431 575 G N 4.115 112.656 108.800 -0.432 0.000 2.296 575 G HA2 -0.125 3.837 3.960 0.004 0.000 0.282 575 G HA3 -0.125 3.837 3.960 0.004 0.000 0.282 575 G C 1.021 175.964 174.900 0.072 0.000 1.014 575 G CA 0.763 45.812 45.100 -0.086 0.000 0.812 575 G HN 1.604 nan 8.290 nan 0.000 0.508 576 G N -2.083 106.715 108.800 -0.004 0.000 2.217 576 G HA2 -0.212 3.751 3.960 0.004 0.000 0.246 576 G HA3 -0.212 3.751 3.960 0.004 0.000 0.246 576 G C 0.479 175.354 174.900 -0.042 0.000 0.990 576 G CA 0.426 45.536 45.100 0.016 0.000 0.627 576 G HN 1.307 nan 8.290 nan 0.000 0.522 577 L N 0.751 121.904 121.223 -0.117 0.000 2.375 577 L HA 0.611 4.954 4.340 0.004 0.000 0.271 577 L C 0.320 177.016 176.870 -0.291 0.000 1.107 577 L CA -0.469 54.204 54.840 -0.279 0.000 0.806 577 L CB 1.075 42.861 42.059 -0.455 0.000 1.146 577 L HN 0.147 nan 8.230 nan 0.000 0.447 578 E N 2.374 122.331 120.200 -0.405 0.000 2.129 578 E HA 0.352 4.705 4.350 0.004 0.000 0.268 578 E C -1.466 174.895 176.600 -0.399 0.000 0.900 578 E CA -0.322 55.924 56.400 -0.257 0.000 0.755 578 E CB 1.310 30.930 29.700 -0.134 0.000 1.117 578 E HN 0.270 nan 8.360 nan 0.000 0.410 579 F N 1.985 121.917 119.950 -0.031 0.000 2.293 579 F HA 0.109 4.638 4.527 0.004 0.000 0.370 579 F C 1.374 177.216 175.800 0.069 0.000 1.090 579 F CA -0.498 57.506 58.000 0.007 0.000 1.133 579 F CB 1.167 40.154 39.000 -0.021 0.000 1.360 579 F HN 0.405 nan 8.300 nan 0.000 0.489 580 S N 1.131 116.947 115.700 0.192 0.000 2.562 580 S HA 0.374 4.846 4.470 0.004 0.000 0.221 580 S C 0.692 175.419 174.600 0.211 0.000 0.975 580 S CA 0.145 58.445 58.200 0.167 0.000 0.918 580 S CB 0.124 63.391 63.200 0.112 0.000 0.772 580 S HN 0.479 nan 8.310 nan 0.000 0.531 581 A N 1.002 124.002 122.820 0.301 0.000 2.410 581 A HA 0.594 4.917 4.320 0.004 0.000 0.289 581 A C -0.113 177.727 177.584 0.426 0.000 1.200 581 A CA -0.650 51.602 52.037 0.358 0.000 0.751 581 A CB 0.263 19.505 19.000 0.405 0.000 1.161 581 A HN 1.010 nan 8.150 nan 0.000 0.459 582 C N 0.555 120.048 119.300 0.322 0.000 3.181 582 C HA 0.446 4.908 4.460 0.004 0.000 0.216 582 C C -2.776 172.364 174.990 0.251 0.000 1.834 582 C CA -1.733 57.442 59.018 0.262 0.000 1.208 582 C CB -0.384 27.535 27.740 0.298 0.000 2.103 582 C HN 0.551 nan 8.230 nan 0.000 0.579 583 P HA 0.236 nan 4.420 nan 0.000 0.264 583 P C -0.539 176.791 177.300 0.051 0.000 1.183 583 P CA 1.153 64.224 63.100 -0.048 0.000 0.763 583 P CB 0.267 31.906 31.700 -0.102 0.000 0.807 584 F N -0.139 119.737 119.950 -0.124 0.000 2.603 584 F HA 0.789 5.319 4.527 0.004 0.000 0.317 584 F C -0.504 175.207 175.800 -0.149 0.000 1.066 584 F CA -1.187 56.750 58.000 -0.105 0.000 0.941 584 F CB 1.648 40.459 39.000 -0.315 0.000 1.291 584 F HN 0.387 nan 8.300 nan 0.000 0.472 585 S N 0.058 115.819 115.700 0.101 0.000 2.556 585 S HA 0.944 5.417 4.470 0.004 0.000 0.271 585 S C -0.741 173.803 174.600 -0.092 0.000 1.135 585 S CA -0.181 58.013 58.200 -0.009 0.000 0.858 585 S CB 1.505 64.791 63.200 0.144 0.000 1.114 585 S HN 1.445 nan 8.310 nan 0.000 0.468 586 G N 0.018 108.719 108.800 -0.166 0.000 3.366 586 G HA2 0.740 4.702 3.960 0.004 0.000 0.179 586 G HA3 0.740 4.702 3.960 0.004 0.000 0.179 586 G C -1.425 173.478 174.900 0.005 0.000 1.143 586 G CA -0.374 44.568 45.100 -0.265 0.000 0.810 586 G HN 1.063 nan 8.290 nan 0.000 0.697 587 W N -1.623 119.689 121.300 0.021 0.000 3.032 587 W HA 0.807 5.470 4.660 0.004 0.000 0.341 587 W C -1.463 175.064 176.519 0.013 0.000 1.202 587 W CA -2.069 55.299 57.345 0.038 0.000 1.132 587 W CB 0.563 30.093 29.460 0.117 0.000 1.465 587 W HN 0.417 nan 8.180 nan 0.000 0.576 588 Y N 2.363 122.857 120.300 0.324 0.000 2.309 588 Y HA 0.256 4.809 4.550 0.004 0.000 0.327 588 Y C 0.995 176.964 175.900 0.114 0.000 1.172 588 Y CA -0.756 57.409 58.100 0.109 0.000 1.280 588 Y CB 1.297 39.731 38.460 -0.044 0.000 1.234 588 Y HN 0.328 nan 8.280 nan 0.000 0.512 589 M N 2.649 122.394 119.600 0.241 0.000 2.211 589 M HA 0.245 4.727 4.480 0.004 0.000 0.356 589 M C 1.216 177.522 176.300 0.009 0.000 1.216 589 M CA 0.235 55.614 55.300 0.133 0.000 1.134 589 M CB 1.025 33.682 32.600 0.096 0.000 1.564 589 M HN 0.927 nan 8.290 nan 0.000 0.463 590 G N 1.226 109.994 108.800 -0.053 0.000 2.442 590 G HA2 -0.255 3.708 3.960 0.004 0.000 0.219 590 G HA3 -0.255 3.708 3.960 0.004 0.000 0.219 590 G C 1.185 175.948 174.900 -0.229 0.000 1.141 590 G CA 1.486 46.469 45.100 -0.194 0.000 0.763 590 G HN 0.881 nan 8.290 nan 0.000 0.554 591 T N -0.897 113.570 114.554 -0.146 0.000 2.962 591 T HA -0.001 4.351 4.350 0.004 0.000 0.270 591 T C 1.900 176.457 174.700 -0.238 0.000 1.088 591 T CA 1.497 63.474 62.100 -0.204 0.000 1.127 591 T CB -0.223 68.498 68.868 -0.245 0.000 0.883 591 T HN 0.517 nan 8.240 nan 0.000 0.493 592 E N 0.961 121.035 120.200 -0.210 0.000 2.077 592 E HA -0.046 4.307 4.350 0.004 0.000 0.193 592 E C 2.031 178.348 176.600 -0.472 0.000 0.989 592 E CA 1.385 57.661 56.400 -0.206 0.000 0.800 592 E CB -0.311 29.410 29.700 0.035 0.000 0.746 592 E HN 0.601 nan 8.360 nan 0.000 0.452 593 I N 0.313 120.431 120.570 -0.754 0.000 2.296 593 I HA -0.054 4.118 4.170 0.004 0.000 0.242 593 I C 2.596 178.171 176.117 -0.903 0.000 1.087 593 I CA 0.940 61.528 61.300 -1.187 0.000 1.393 593 I CB -0.462 36.685 38.000 -1.421 0.000 1.093 593 I HN 0.098 nan 8.210 nan 0.000 0.421 594 G N 0.592 109.080 108.800 -0.519 0.000 2.408 594 G HA2 -0.116 3.846 3.960 0.004 0.000 0.217 594 G HA3 -0.116 3.846 3.960 0.004 0.000 0.217 594 G C 1.613 176.450 174.900 -0.105 0.000 1.150 594 G CA 0.948 45.927 45.100 -0.202 0.000 0.776 594 G HN 0.216 nan 8.290 nan 0.000 0.542 595 V N 0.145 119.957 119.914 -0.171 0.000 2.403 595 V HA 0.081 4.204 4.120 0.004 0.000 0.239 595 V C 2.583 178.612 176.094 -0.108 0.000 1.041 595 V CA 1.622 63.850 62.300 -0.120 0.000 1.051 595 V CB -0.381 31.349 31.823 -0.156 0.000 0.704 595 V HN 0.342 nan 8.190 nan 0.000 0.472 596 R N 0.528 120.932 120.500 -0.161 0.000 2.052 596 R HA -0.093 4.249 4.340 0.004 0.000 0.226 596 R C 2.193 178.438 176.300 -0.092 0.000 1.145 596 R CA 1.833 57.862 56.100 -0.118 0.000 0.952 596 R CB -0.296 29.928 30.300 -0.126 0.000 0.847 596 R HN 0.467 nan 8.270 nan 0.000 0.431 597 N N -0.215 118.336 118.700 -0.247 0.000 2.188 597 N HA -0.151 4.592 4.740 0.004 0.000 0.184 597 N C 1.550 177.070 175.510 0.017 0.000 1.018 597 N CA 1.408 54.307 53.050 -0.252 0.000 0.858 597 N CB -0.274 37.674 38.487 -0.899 0.000 0.989 597 N HN 0.433 nan 8.380 nan 0.000 0.426 598 Y N -0.845 119.376 120.300 -0.131 0.000 2.347 598 Y HA 0.049 4.602 4.550 0.004 0.000 0.294 598 Y C 1.931 177.883 175.900 0.085 0.000 1.117 598 Y CA 0.202 58.311 58.100 0.015 0.000 1.184 598 Y CB 0.291 38.733 38.460 -0.030 0.000 1.047 598 Y HN 0.053 nan 8.280 nan 0.000 0.546 599 C N -0.721 118.690 119.300 0.187 0.000 3.065 599 C HA 0.141 4.604 4.460 0.004 0.000 0.285 599 C C 0.262 175.299 174.990 0.078 0.000 1.257 599 C CA -0.659 58.434 59.018 0.126 0.000 1.691 599 C CB -0.719 27.070 27.740 0.082 0.000 2.089 599 C HN 0.258 nan 8.230 nan 0.000 0.630 600 D N 2.066 122.504 120.400 0.063 0.000 2.472 600 D HA 0.006 4.649 4.640 0.004 0.000 0.237 600 D C 0.975 177.313 176.300 0.064 0.000 1.141 600 D CA 0.480 54.506 54.000 0.043 0.000 0.875 600 D CB 0.483 41.305 40.800 0.037 0.000 1.192 600 D HN 0.240 nan 8.370 nan 0.000 0.450 601 N N 0.224 118.950 118.700 0.043 0.000 2.244 601 N HA -0.137 4.606 4.740 0.004 0.000 0.183 601 N C 1.281 176.816 175.510 0.042 0.000 1.016 601 N CA 0.672 53.750 53.050 0.046 0.000 0.866 601 N CB -0.137 38.370 38.487 0.033 0.000 0.980 601 N HN 0.365 nan 8.380 nan 0.000 0.430 602 S N -0.354 115.369 115.700 0.038 0.000 2.634 602 S HA 0.259 4.731 4.470 0.004 0.000 0.221 602 S C 0.954 175.577 174.600 0.039 0.000 0.952 602 S CA -0.349 57.871 58.200 0.034 0.000 0.930 602 S CB 0.565 63.785 63.200 0.033 0.000 0.780 602 S HN -0.007 nan 8.310 nan 0.000 0.498 603 R N 0.032 120.567 120.500 0.059 0.000 3.066 603 R HA 0.396 4.739 4.340 0.004 0.000 0.143 603 R C 0.625 176.958 176.300 0.054 0.000 1.187 603 R CA -0.609 55.541 56.100 0.084 0.000 0.722 603 R CB -1.000 29.408 30.300 0.181 0.000 1.366 603 R HN 0.264 nan 8.270 nan 0.000 0.421 604 Y N 1.634 122.048 120.300 0.190 0.000 2.421 604 Y HA -0.037 4.515 4.550 0.004 0.000 0.292 604 Y C 0.744 176.715 175.900 0.119 0.000 1.136 604 Y CA 1.362 59.572 58.100 0.183 0.000 1.255 604 Y CB -0.177 38.464 38.460 0.302 0.000 0.991 604 Y HN 0.557 nan 8.280 nan 0.000 0.552 605 N N 0.902 119.745 118.700 0.237 0.000 2.696 605 N HA -0.221 4.521 4.740 0.004 0.000 0.256 605 N C 0.467 176.063 175.510 0.143 0.000 1.031 605 N CA 0.371 53.512 53.050 0.152 0.000 0.730 605 N CB -1.029 37.517 38.487 0.097 0.000 0.894 605 N HN 0.632 nan 8.380 nan 0.000 0.544 606 I N -2.849 117.814 120.570 0.156 0.000 3.883 606 I HA 0.067 4.240 4.170 0.004 0.000 0.326 606 I C 1.838 178.021 176.117 0.109 0.000 1.283 606 I CA -0.361 60.999 61.300 0.099 0.000 1.161 606 I CB -0.038 37.975 38.000 0.021 0.000 1.012 606 I HN 0.188 nan 8.210 nan 0.000 0.421 607 L N 1.240 122.553 121.223 0.150 0.000 2.013 607 L HA -0.205 4.137 4.340 0.004 0.000 0.212 607 L C 2.750 179.782 176.870 0.271 0.000 1.073 607 L CA 1.852 56.814 54.840 0.202 0.000 0.753 607 L CB -0.523 41.641 42.059 0.174 0.000 0.890 607 L HN 0.379 nan 8.230 nan 0.000 0.432 608 E N -0.449 119.895 120.200 0.240 0.000 2.051 608 E HA -0.279 4.073 4.350 0.004 0.000 0.192 608 E C 2.066 178.677 176.600 0.019 0.000 0.991 608 E CA 1.269 57.767 56.400 0.164 0.000 0.799 608 E CB -0.092 29.669 29.700 0.103 0.000 0.748 608 E HN 0.473 nan 8.360 nan 0.000 0.449 609 E N 0.562 120.765 120.200 0.006 0.000 2.085 609 E HA -0.172 4.180 4.350 0.004 0.000 0.194 609 E C 2.178 178.714 176.600 -0.106 0.000 0.994 609 E CA 1.070 57.431 56.400 -0.065 0.000 0.801 609 E CB 0.204 29.873 29.700 -0.051 0.000 0.743 609 E HN 0.033 nan 8.360 nan 0.000 0.453 610 V N 0.919 120.820 119.914 -0.022 0.000 2.358 610 V HA -0.225 3.897 4.120 0.004 0.000 0.246 610 V C 2.381 178.486 176.094 0.019 0.000 1.047 610 V CA 1.739 64.058 62.300 0.033 0.000 1.035 610 V CB -0.610 31.317 31.823 0.173 0.000 0.658 610 V HN 0.373 nan 8.190 nan 0.000 0.452 611 A N -0.702 122.161 122.820 0.072 0.000 1.969 611 A HA -0.192 4.130 4.320 0.004 0.000 0.218 611 A C 2.323 179.822 177.584 -0.141 0.000 1.169 611 A CA 1.807 53.883 52.037 0.066 0.000 0.635 611 A CB -0.380 18.774 19.000 0.256 0.000 0.810 611 A HN 0.490 nan 8.150 nan 0.000 0.445 612 K N -0.109 120.165 120.400 -0.209 0.000 1.985 612 K HA -0.144 4.179 4.320 0.004 0.000 0.210 612 K C 1.922 178.309 176.600 -0.354 0.000 1.047 612 K CA 1.418 57.541 56.287 -0.274 0.000 0.932 612 K CB -0.144 32.211 32.500 -0.241 0.000 0.716 612 K HN 0.210 nan 8.250 nan 0.000 0.439 613 K N 0.311 120.416 120.400 -0.492 0.000 2.160 613 K HA -0.156 4.167 4.320 0.004 0.000 0.206 613 K C 1.925 177.998 176.600 -0.878 0.000 1.047 613 K CA 1.473 57.223 56.287 -0.894 0.000 0.930 613 K CB -0.169 31.427 32.500 -1.505 0.000 0.720 613 K HN 0.330 nan 8.250 nan 0.000 0.450 614 M N 0.312 119.611 119.600 -0.501 0.000 2.619 614 M HA -0.089 4.394 4.480 0.004 0.000 0.251 614 M C -0.138 176.046 176.300 -0.192 0.000 1.106 614 M CA 0.456 55.604 55.300 -0.253 0.000 1.086 614 M CB -0.298 32.267 32.600 -0.059 0.000 1.465 614 M HN 0.077 nan 8.290 nan 0.000 0.506 615 D N 1.354 121.616 120.400 -0.230 0.000 2.708 615 D HA -0.166 4.476 4.640 0.004 0.000 0.236 615 D C -0.812 175.416 176.300 -0.120 0.000 1.146 615 D CA 0.407 54.301 54.000 -0.176 0.000 0.662 615 D CB -0.949 39.762 40.800 -0.149 0.000 1.059 615 D HN 0.318 nan 8.370 nan 0.000 0.428 616 L N -0.013 121.143 121.223 -0.112 0.000 2.436 616 L HA 0.249 4.591 4.340 0.004 0.000 0.265 616 L C 1.038 177.827 176.870 -0.135 0.000 1.168 616 L CA -0.537 54.270 54.840 -0.055 0.000 0.815 616 L CB 0.410 42.503 42.059 0.057 0.000 1.109 616 L HN 0.090 nan 8.230 nan 0.000 0.462 617 D N 2.268 122.628 120.400 -0.068 0.000 2.349 617 D HA 0.075 4.717 4.640 0.004 0.000 0.266 617 D C 0.400 176.569 176.300 -0.218 0.000 1.293 617 D CA 0.482 54.423 54.000 -0.098 0.000 0.926 617 D CB 0.735 41.531 40.800 -0.008 0.000 1.090 617 D HN 0.358 nan 8.370 nan 0.000 0.502 618 M N 2.746 122.078 119.600 -0.447 0.000 2.333 618 M HA 0.165 4.647 4.480 0.004 0.000 0.257 618 M C 1.653 177.745 176.300 -0.347 0.000 1.078 618 M CA -0.175 54.588 55.300 -0.894 0.000 1.005 618 M CB 0.576 32.508 32.600 -1.113 0.000 1.444 618 M HN 0.204 nan 8.290 nan 0.000 0.496 619 R N 1.846 122.258 120.500 -0.147 0.000 2.148 619 R HA -0.024 4.319 4.340 0.004 0.000 0.223 619 R C 0.234 176.570 176.300 0.059 0.000 1.088 619 R CA 0.894 56.971 56.100 -0.038 0.000 0.985 619 R CB 0.094 30.373 30.300 -0.036 0.000 0.880 619 R HN 0.317 nan 8.270 nan 0.000 0.451 620 K N -0.443 120.031 120.400 0.124 0.000 2.507 620 K HA 0.210 4.532 4.320 0.004 0.000 0.252 620 K C 0.420 177.189 176.600 0.282 0.000 0.943 620 K CA -0.409 55.978 56.287 0.166 0.000 0.808 620 K CB 1.921 34.482 32.500 0.101 0.000 1.142 620 K HN -0.153 nan 8.250 nan 0.000 0.426 621 T N -1.123 113.569 114.554 0.230 0.000 2.822 621 T HA -0.255 4.098 4.350 0.004 0.000 0.270 621 T C 1.773 176.506 174.700 0.054 0.000 1.064 621 T CA 1.807 63.977 62.100 0.116 0.000 1.131 621 T CB -0.507 68.366 68.868 0.008 0.000 0.858 621 T HN 0.670 nan 8.240 nan 0.000 0.483 622 S N 1.675 117.423 115.700 0.080 0.000 2.603 622 S HA -0.011 4.462 4.470 0.004 0.000 0.229 622 S C 1.998 176.642 174.600 0.074 0.000 0.972 622 S CA 0.629 58.861 58.200 0.053 0.000 0.935 622 S CB -0.865 62.362 63.200 0.044 0.000 0.769 622 S HN 0.776 nan 8.310 nan 0.000 0.536 623 S N 1.580 117.360 115.700 0.133 0.000 2.561 623 S HA 0.231 4.704 4.470 0.004 0.000 0.225 623 S C 0.966 175.639 174.600 0.120 0.000 0.977 623 S CA 0.191 58.476 58.200 0.143 0.000 0.926 623 S CB -0.983 62.342 63.200 0.208 0.000 0.769 623 S HN 0.666 nan 8.310 nan 0.000 0.533 624 L N 0.864 122.120 121.223 0.055 0.000 3.717 624 L HA -0.178 4.165 4.340 0.004 0.000 0.411 624 L C 1.624 178.504 176.870 0.017 0.000 1.233 624 L CA 0.712 55.536 54.840 -0.027 0.000 0.917 624 L CB -2.523 39.536 42.059 -0.000 0.000 1.902 624 L HN 0.751 nan 8.230 nan 0.000 0.894 625 W N 0.166 121.481 121.300 0.026 0.000 2.358 625 W HA -0.138 4.524 4.660 0.004 0.000 0.303 625 W C 1.739 178.281 176.519 0.038 0.000 1.208 625 W CA 1.352 58.714 57.345 0.029 0.000 1.274 625 W CB -0.682 28.787 29.460 0.015 0.000 1.138 625 W HN 0.247 nan 8.180 nan 0.000 0.515 626 K N 1.065 121.027 120.400 -0.730 0.000 2.057 626 K HA -0.178 4.144 4.320 0.004 0.000 0.207 626 K C 1.509 177.988 176.600 -0.201 0.000 1.049 626 K CA 2.433 58.336 56.287 -0.640 0.000 0.931 626 K CB -0.409 31.536 32.500 -0.924 0.000 0.714 626 K HN 0.065 nan 8.250 nan 0.000 0.440 627 D N 0.628 120.928 120.400 -0.168 0.000 2.144 627 D HA -0.158 4.484 4.640 0.004 0.000 0.199 627 D C 1.994 178.313 176.300 0.031 0.000 0.984 627 D CA 1.095 55.061 54.000 -0.057 0.000 0.834 627 D CB -0.014 40.755 40.800 -0.051 0.000 0.955 627 D HN 0.208 nan 8.370 nan 0.000 0.465 628 Q N -0.061 119.785 119.800 0.077 0.000 2.046 628 Q HA -0.074 4.268 4.340 0.004 0.000 0.200 628 Q C 2.274 178.386 176.000 0.187 0.000 0.975 628 Q CA 1.326 57.213 55.803 0.140 0.000 0.836 628 Q CB -0.138 28.700 28.738 0.167 0.000 0.896 628 Q HN 0.308 nan 8.270 nan 0.000 0.428 629 A N 0.728 123.675 122.820 0.213 0.000 1.902 629 A HA -0.196 4.126 4.320 0.004 0.000 0.217 629 A C 2.018 179.736 177.584 0.224 0.000 1.181 629 A CA 1.238 53.429 52.037 0.257 0.000 0.623 629 A CB -0.758 18.416 19.000 0.291 0.000 0.818 629 A HN 0.388 nan 8.150 nan 0.000 0.443 630 L N 0.072 121.380 121.223 0.141 0.000 2.013 630 L HA -0.164 4.179 4.340 0.004 0.000 0.212 630 L C 2.399 179.340 176.870 0.119 0.000 1.073 630 L CA 2.148 57.051 54.840 0.105 0.000 0.753 630 L CB -0.619 41.455 42.059 0.025 0.000 0.890 630 L HN 0.168 nan 8.230 nan 0.000 0.432 631 V N -0.259 119.727 119.914 0.119 0.000 2.295 631 V HA -0.233 3.890 4.120 0.004 0.000 0.246 631 V C 2.643 178.835 176.094 0.163 0.000 1.049 631 V CA 1.827 64.201 62.300 0.123 0.000 1.024 631 V CB -0.715 31.179 31.823 0.118 0.000 0.648 631 V HN 0.457 nan 8.190 nan 0.000 0.447 632 E N -0.097 120.245 120.200 0.236 0.000 2.118 632 E HA -0.184 4.168 4.350 0.004 0.000 0.195 632 E C 2.098 178.878 176.600 0.301 0.000 0.992 632 E CA 1.350 57.948 56.400 0.329 0.000 0.804 632 E CB -0.327 29.634 29.700 0.435 0.000 0.741 632 E HN 0.590 nan 8.360 nan 0.000 0.458 633 I N 1.450 122.211 120.570 0.318 0.000 2.252 633 I HA -0.232 3.941 4.170 0.004 0.000 0.245 633 I C 2.122 178.341 176.117 0.170 0.000 1.102 633 I CA 0.770 62.281 61.300 0.352 0.000 1.385 633 I CB -0.219 38.029 38.000 0.413 0.000 1.064 633 I HN 0.054 nan 8.210 nan 0.000 0.414 634 N N 0.801 119.571 118.700 0.117 0.000 2.244 634 N HA -0.109 4.633 4.740 0.004 0.000 0.183 634 N C 2.008 177.523 175.510 0.009 0.000 1.016 634 N CA 1.300 54.375 53.050 0.042 0.000 0.866 634 N CB -0.039 38.470 38.487 0.036 0.000 0.980 634 N HN 0.350 nan 8.380 nan 0.000 0.430 635 I N 1.398 121.968 120.570 0.000 0.000 2.226 635 I HA -0.258 3.914 4.170 0.004 0.000 0.245 635 I C 2.441 178.453 176.117 -0.176 0.000 1.100 635 I CA 0.883 62.125 61.300 -0.098 0.000 1.374 635 I CB -0.245 37.658 38.000 -0.163 0.000 1.057 635 I HN 0.069 nan 8.210 nan 0.000 0.413 636 A N 0.256 122.941 122.820 -0.226 0.000 1.877 636 A HA -0.162 4.160 4.320 0.004 0.000 0.216 636 A C 2.412 179.958 177.584 -0.063 0.000 1.186 636 A CA 1.764 53.612 52.037 -0.315 0.000 0.620 636 A CB -0.973 17.527 19.000 -0.833 0.000 0.822 636 A HN 0.243 nan 8.150 nan 0.000 0.443 637 V N 0.033 119.944 119.914 -0.006 0.000 2.295 637 V HA -0.271 3.851 4.120 0.004 0.000 0.246 637 V C 2.593 178.712 176.094 0.040 0.000 1.049 637 V CA 2.081 64.405 62.300 0.040 0.000 1.024 637 V CB -0.776 30.992 31.823 -0.092 0.000 0.648 637 V HN 0.566 nan 8.190 nan 0.000 0.447 638 L N -1.388 119.830 121.223 -0.009 0.000 2.046 638 L HA -0.206 4.136 4.340 0.004 0.000 0.208 638 L C 2.498 179.422 176.870 0.091 0.000 1.077 638 L CA 2.005 56.856 54.840 0.019 0.000 0.747 638 L CB -0.765 41.297 42.059 0.005 0.000 0.896 638 L HN 0.406 nan 8.230 nan 0.000 0.432 639 Y N 0.512 120.772 120.300 -0.067 0.000 2.165 639 Y HA -0.284 4.269 4.550 0.004 0.000 0.286 639 Y C 2.711 178.599 175.900 -0.021 0.000 1.155 639 Y CA 1.719 59.767 58.100 -0.087 0.000 1.164 639 Y CB -0.272 38.065 38.460 -0.206 0.000 0.978 639 Y HN 0.076 nan 8.280 nan 0.000 0.513 640 S N -0.001 115.669 115.700 -0.050 0.000 2.355 640 S HA -0.135 4.337 4.470 0.004 0.000 0.222 640 S C 1.764 176.332 174.600 -0.054 0.000 1.031 640 S CA 1.327 59.469 58.200 -0.097 0.000 0.993 640 S CB -0.683 62.569 63.200 0.086 0.000 0.859 640 S HN 0.421 nan 8.310 nan 0.000 0.453 641 F N 1.990 121.881 119.950 -0.098 0.000 2.075 641 F HA -0.120 4.410 4.527 0.004 0.000 0.297 641 F C 2.703 178.446 175.800 -0.094 0.000 1.113 641 F CA 1.255 59.220 58.000 -0.058 0.000 1.218 641 F CB -0.856 38.139 39.000 -0.008 0.000 0.984 641 F HN 0.187 nan 8.300 nan 0.000 0.472 642 Q N -0.535 119.302 119.800 0.063 0.000 2.096 642 Q HA -0.182 4.161 4.340 0.004 0.000 0.204 642 Q C 2.372 178.301 176.000 -0.118 0.000 0.982 642 Q CA 2.030 57.817 55.803 -0.026 0.000 0.850 642 Q CB -0.364 28.362 28.738 -0.019 0.000 0.901 642 Q HN 0.268 nan 8.270 nan 0.000 0.422 643 S N 0.828 116.385 115.700 -0.240 0.000 2.382 643 S HA -0.125 4.348 4.470 0.004 0.000 0.228 643 S C 0.992 175.477 174.600 -0.193 0.000 1.027 643 S CA 1.307 59.336 58.200 -0.285 0.000 0.991 643 S CB -0.104 62.787 63.200 -0.514 0.000 0.823 643 S HN 0.336 nan 8.310 nan 0.000 0.469 644 D N 0.577 120.866 120.400 -0.185 0.000 2.340 644 D HA 0.143 4.786 4.640 0.004 0.000 0.220 644 D C 0.036 176.258 176.300 -0.130 0.000 1.039 644 D CA 0.161 54.066 54.000 -0.159 0.000 0.866 644 D CB -0.032 40.650 40.800 -0.197 0.000 0.913 644 D HN 0.302 nan 8.370 nan 0.000 0.523 645 K N -0.570 119.766 120.400 -0.108 0.000 3.125 645 K HA -0.128 4.195 4.320 0.004 0.000 0.268 645 K C -0.838 175.720 176.600 -0.072 0.000 1.078 645 K CA 0.062 56.301 56.287 -0.079 0.000 0.775 645 K CB -1.749 30.707 32.500 -0.074 0.000 1.253 645 K HN 0.023 nan 8.250 nan 0.000 0.486 646 V N 1.203 121.079 119.914 -0.064 0.000 2.435 646 V HA 0.151 4.273 4.120 0.004 0.000 0.290 646 V C 0.840 177.002 176.094 0.114 0.000 1.030 646 V CA -0.626 61.662 62.300 -0.021 0.000 0.881 646 V CB 1.906 33.624 31.823 -0.175 0.000 0.983 646 V HN 0.225 nan 8.190 nan 0.000 0.445 647 T N 6.589 121.176 114.554 0.055 0.000 2.871 647 T HA 0.351 4.704 4.350 0.004 0.000 0.296 647 T C -0.247 174.549 174.700 0.161 0.000 0.998 647 T CA 0.935 63.002 62.100 -0.054 0.000 1.162 647 T CB -0.111 68.555 68.868 -0.335 0.000 0.947 647 T HN 0.536 nan 8.240 nan 0.000 0.536 648 I N 2.735 123.366 120.570 0.101 0.000 3.006 648 I HA 0.652 4.824 4.170 0.004 0.000 0.306 648 I C -1.442 174.742 176.117 0.112 0.000 1.250 648 I CA -1.037 60.357 61.300 0.156 0.000 0.996 648 I CB 2.089 40.113 38.000 0.039 0.000 1.261 648 I HN 0.378 nan 8.210 nan 0.000 0.442 649 V N 4.929 124.956 119.914 0.188 0.000 2.588 649 V HA 0.399 4.522 4.120 0.004 0.000 0.304 649 V C -1.089 175.064 176.094 0.099 0.000 1.042 649 V CA -0.376 62.023 62.300 0.166 0.000 0.877 649 V CB 2.154 34.154 31.823 0.295 0.000 0.996 649 V HN 0.872 nan 8.190 nan 0.000 0.425 650 D N 4.153 124.586 120.400 0.055 0.000 2.344 650 D HA 0.122 4.764 4.640 0.004 0.000 0.244 650 D C 1.294 177.580 176.300 -0.024 0.000 1.134 650 D CA 0.199 54.203 54.000 0.007 0.000 0.930 650 D CB 0.519 41.298 40.800 -0.036 0.000 1.175 650 D HN 0.732 nan 8.370 nan 0.000 0.437 651 H N 0.535 119.541 119.070 -0.108 0.000 2.457 651 H HA -0.134 4.424 4.556 0.004 0.000 0.294 651 H C 0.951 176.174 175.328 -0.175 0.000 1.064 651 H CA 1.239 57.186 56.048 -0.168 0.000 1.330 651 H CB -0.516 29.095 29.762 -0.251 0.000 1.395 651 H HN 0.541 nan 8.280 nan 0.000 0.541 652 H N 0.737 119.620 119.070 -0.312 0.000 2.326 652 H HA -0.069 4.489 4.556 0.004 0.000 0.301 652 H C 2.483 177.794 175.328 -0.027 0.000 1.081 652 H CA 1.359 57.323 56.048 -0.140 0.000 1.334 652 H CB -0.187 29.461 29.762 -0.191 0.000 1.385 652 H HN 0.380 nan 8.280 nan 0.000 0.504 653 S N 0.561 116.314 115.700 0.088 0.000 2.356 653 S HA -0.126 4.347 4.470 0.004 0.000 0.223 653 S C 2.447 177.117 174.600 0.116 0.000 1.032 653 S CA 1.231 59.487 58.200 0.093 0.000 1.005 653 S CB -0.328 62.918 63.200 0.077 0.000 0.867 653 S HN 0.474 nan 8.310 nan 0.000 0.449 654 A N 0.785 123.675 122.820 0.117 0.000 1.933 654 A HA -0.088 4.234 4.320 0.004 0.000 0.218 654 A C 2.461 180.150 177.584 0.174 0.000 1.175 654 A CA 2.441 54.569 52.037 0.152 0.000 0.628 654 A CB -1.586 17.497 19.000 0.138 0.000 0.814 654 A HN 0.796 nan 8.150 nan 0.000 0.444 655 T N -2.073 112.568 114.554 0.145 0.000 2.812 655 T HA -0.130 4.223 4.350 0.004 0.000 0.264 655 T C 1.762 176.596 174.700 0.223 0.000 1.042 655 T CA 1.385 63.595 62.100 0.182 0.000 1.140 655 T CB -0.376 68.567 68.868 0.126 0.000 0.870 655 T HN 0.619 nan 8.240 nan 0.000 0.445 656 E N 1.337 121.639 120.200 0.170 0.000 2.049 656 E HA -0.185 4.168 4.350 0.004 0.000 0.198 656 E C 2.365 179.051 176.600 0.143 0.000 1.007 656 E CA 1.606 58.093 56.400 0.144 0.000 0.809 656 E CB -0.381 29.387 29.700 0.113 0.000 0.749 656 E HN 0.523 nan 8.360 nan 0.000 0.450 657 S N 0.028 115.820 115.700 0.153 0.000 2.365 657 S HA -0.196 4.276 4.470 0.004 0.000 0.225 657 S C 1.549 176.257 174.600 0.181 0.000 1.039 657 S CA 1.374 59.665 58.200 0.150 0.000 1.033 657 S CB -0.536 62.759 63.200 0.158 0.000 0.887 657 S HN 0.428 nan 8.310 nan 0.000 0.447 658 F N 2.169 122.189 119.950 0.118 0.000 2.171 658 F HA -0.090 4.439 4.527 0.004 0.000 0.300 658 F C 1.867 177.766 175.800 0.165 0.000 1.090 658 F CA 1.028 59.120 58.000 0.153 0.000 1.293 658 F CB -0.234 38.839 39.000 0.122 0.000 1.013 658 F HN 0.089 nan 8.300 nan 0.000 0.486 659 I N 0.741 121.353 120.570 0.070 0.000 2.179 659 I HA -0.287 3.885 4.170 0.004 0.000 0.242 659 I C 2.248 178.311 176.117 -0.090 0.000 1.088 659 I CA 1.500 62.787 61.300 -0.023 0.000 1.357 659 I CB -1.256 36.806 38.000 0.103 0.000 1.051 659 I HN 0.212 nan 8.210 nan 0.000 0.409 660 K N -0.322 120.067 120.400 -0.019 0.000 2.032 660 K HA -0.274 4.048 4.320 0.004 0.000 0.209 660 K C 2.192 178.773 176.600 -0.032 0.000 1.048 660 K CA 1.863 58.144 56.287 -0.010 0.000 0.927 660 K CB -0.494 32.026 32.500 0.033 0.000 0.712 660 K HN 0.321 nan 8.250 nan 0.000 0.441 661 H N 0.959 119.942 119.070 -0.146 0.000 2.319 661 H HA -0.128 4.431 4.556 0.004 0.000 0.297 661 H C 2.031 177.221 175.328 -0.231 0.000 1.097 661 H CA 2.234 58.181 56.048 -0.169 0.000 1.285 661 H CB -0.122 29.530 29.762 -0.184 0.000 1.368 661 H HN 0.114 nan 8.280 nan 0.000 0.495 662 M N 0.077 119.343 119.600 -0.557 0.000 2.086 662 M HA -0.168 4.314 4.480 0.004 0.000 0.261 662 M C 1.974 178.196 176.300 -0.131 0.000 1.067 662 M CA 2.145 57.148 55.300 -0.495 0.000 1.116 662 M CB -0.077 32.213 32.600 -0.517 0.000 1.348 662 M HN 0.457 nan 8.290 nan 0.000 0.407 663 E N 0.133 120.263 120.200 -0.117 0.000 2.085 663 E HA -0.249 4.103 4.350 0.004 0.000 0.194 663 E C 1.713 178.311 176.600 -0.004 0.000 0.994 663 E CA 1.584 57.956 56.400 -0.048 0.000 0.801 663 E CB -0.334 29.325 29.700 -0.068 0.000 0.743 663 E HN 0.550 nan 8.360 nan 0.000 0.453 664 N N 0.938 119.606 118.700 -0.054 0.000 2.069 664 N HA -0.198 4.544 4.740 0.004 0.000 0.191 664 N C 1.641 177.121 175.510 -0.050 0.000 1.031 664 N CA 1.283 54.312 53.050 -0.035 0.000 0.852 664 N CB 0.036 38.511 38.487 -0.019 0.000 1.018 664 N HN 0.089 nan 8.380 nan 0.000 0.423 665 E N -0.570 119.533 120.200 -0.161 0.000 2.118 665 E HA -0.206 4.147 4.350 0.004 0.000 0.195 665 E C 1.861 178.394 176.600 -0.112 0.000 0.992 665 E CA 0.975 57.258 56.400 -0.196 0.000 0.804 665 E CB -0.475 28.983 29.700 -0.403 0.000 0.741 665 E HN 0.569 nan 8.360 nan 0.000 0.458 666 Y N 1.225 121.456 120.300 -0.115 0.000 2.145 666 Y HA -0.176 4.376 4.550 0.005 0.000 0.286 666 Y C 2.656 178.535 175.900 -0.036 0.000 1.145 666 Y CA 1.594 59.664 58.100 -0.050 0.000 1.148 666 Y CB -0.196 38.241 38.460 -0.038 0.000 0.981 666 Y HN -0.010 nan 8.280 nan 0.000 0.507 667 R N -1.305 119.264 120.500 0.115 0.000 2.070 667 R HA -0.187 4.156 4.340 0.004 0.000 0.232 667 R C 2.173 178.487 176.300 0.023 0.000 1.138 667 R CA 1.871 58.003 56.100 0.054 0.000 0.936 667 R CB -1.062 29.256 30.300 0.031 0.000 0.839 667 R HN 0.321 nan 8.270 nan 0.000 0.429 668 C N -0.742 118.563 119.300 0.009 0.000 2.533 668 C HA 0.160 4.623 4.460 0.004 0.000 0.272 668 C C 2.329 177.312 174.990 -0.011 0.000 1.371 668 C CA -0.077 58.944 59.018 0.005 0.000 1.758 668 C CB -0.543 27.210 27.740 0.021 0.000 1.972 668 C HN 0.446 nan 8.230 nan 0.000 0.522 669 R N -0.202 120.272 120.500 -0.043 0.000 2.344 669 R HA 0.245 4.587 4.340 0.004 0.000 0.209 669 R C 1.502 177.751 176.300 -0.085 0.000 0.886 669 R CA 0.898 56.957 56.100 -0.068 0.000 1.040 669 R CB 0.352 30.585 30.300 -0.111 0.000 1.114 669 R HN 0.458 nan 8.270 nan 0.000 0.547 670 G N -0.323 108.423 108.800 -0.091 0.000 2.157 670 G HA2 -0.165 3.798 3.960 0.004 0.000 0.239 670 G HA3 -0.165 3.798 3.960 0.004 0.000 0.239 670 G C 0.121 174.880 174.900 -0.236 0.000 0.982 670 G CA -0.029 45.020 45.100 -0.085 0.000 0.650 670 G HN 0.779 nan 8.290 nan 0.000 0.527 671 G N -2.352 106.173 108.800 -0.459 0.000 2.316 671 G HA2 0.539 4.501 3.960 0.004 0.000 0.296 671 G HA3 0.539 4.501 3.960 0.004 0.000 0.296 671 G C -0.955 173.596 174.900 -0.581 0.000 1.399 671 G CA 0.345 44.949 45.100 -0.827 0.000 0.833 671 G HN 1.756 nan 8.290 nan 0.000 0.565 672 C N 2.521 121.521 119.300 -0.500 0.000 3.171 672 C HA 0.651 5.114 4.460 0.004 0.000 0.336 672 C C -2.457 172.446 174.990 -0.144 0.000 1.035 672 C CA -1.273 57.603 59.018 -0.236 0.000 1.361 672 C CB 0.447 28.084 27.740 -0.172 0.000 1.804 672 C HN 0.668 nan 8.230 nan 0.000 0.535 673 P HA 0.430 nan 4.420 nan 0.000 0.268 673 P C -0.628 176.575 177.300 -0.162 0.000 1.205 673 P CA 0.536 63.295 63.100 -0.569 0.000 0.771 673 P CB 1.201 32.290 31.700 -1.020 0.000 0.858 674 A N 1.923 124.710 122.820 -0.055 0.000 2.517 674 A HA 0.401 4.723 4.320 0.004 0.000 0.297 674 A C -1.269 176.367 177.584 0.088 0.000 1.050 674 A CA -0.539 51.549 52.037 0.086 0.000 0.694 674 A CB 1.244 20.412 19.000 0.281 0.000 1.277 674 A HN 0.453 nan 8.150 nan 0.000 0.400 675 D N 1.951 122.395 120.400 0.073 0.000 2.443 675 D HA 0.169 4.811 4.640 0.004 0.000 0.221 675 D C 0.769 177.215 176.300 0.243 0.000 1.097 675 D CA -0.482 53.599 54.000 0.135 0.000 0.865 675 D CB 0.362 41.190 40.800 0.048 0.000 1.034 675 D HN 0.591 nan 8.370 nan 0.000 0.511 676 W N 3.966 125.308 121.300 0.069 0.000 2.338 676 W HA -0.249 4.413 4.660 0.004 0.000 0.304 676 W C 1.680 178.237 176.519 0.064 0.000 1.212 676 W CA 1.096 58.468 57.345 0.045 0.000 1.264 676 W CB 0.072 29.535 29.460 0.005 0.000 1.142 676 W HN 0.301 nan 8.180 nan 0.000 0.512 677 V N -0.253 119.992 119.914 0.552 0.000 2.380 677 V HA -0.330 3.792 4.120 0.004 0.000 0.251 677 V C 1.522 177.742 176.094 0.210 0.000 1.063 677 V CA 2.203 64.761 62.300 0.430 0.000 1.055 677 V CB -0.919 31.158 31.823 0.423 0.000 0.657 677 V HN 0.327 nan 8.190 nan 0.000 0.455 678 W N -1.659 119.646 121.300 0.008 0.000 2.683 678 W HA 0.258 4.921 4.660 0.004 0.000 0.267 678 W C 2.185 178.617 176.519 -0.146 0.000 1.243 678 W CA -0.191 57.125 57.345 -0.048 0.000 1.380 678 W CB -0.258 29.194 29.460 -0.012 0.000 1.063 678 W HN 0.054 nan 8.180 nan 0.000 0.599 679 I N 0.210 120.773 120.570 -0.011 0.000 2.226 679 I HA -0.118 4.054 4.170 0.004 0.000 0.245 679 I C 0.704 176.640 176.117 -0.302 0.000 1.100 679 I CA 0.925 62.085 61.300 -0.232 0.000 1.374 679 I CB -1.629 36.158 38.000 -0.354 0.000 1.057 679 I HN -0.395 nan 8.210 nan 0.000 0.413 680 V N 4.045 123.688 119.914 -0.452 0.000 2.485 680 V HA 0.059 4.182 4.120 0.004 0.000 0.287 680 V C -1.845 174.078 176.094 -0.285 0.000 1.022 680 V CA -1.010 60.996 62.300 -0.490 0.000 1.067 680 V CB 0.023 31.275 31.823 -0.952 0.000 0.967 680 V HN 0.130 nan 8.190 nan 0.000 0.479 681 P HA 0.144 nan 4.420 nan 0.000 0.269 681 P C -1.948 175.227 177.300 -0.207 0.000 1.215 681 P CA -1.258 61.726 63.100 -0.193 0.000 0.780 681 P CB 0.001 31.588 31.700 -0.187 0.000 0.898 682 P HA 0.037 nan 4.420 nan 0.000 0.245 682 P C 0.037 177.226 177.300 -0.185 0.000 1.212 682 P CA 1.043 64.028 63.100 -0.190 0.000 0.774 682 P CB 0.051 31.635 31.700 -0.193 0.000 0.999 683 M N -4.980 114.472 119.600 -0.248 0.000 2.593 683 M HA 0.560 5.043 4.480 0.004 0.000 0.290 683 M C -0.209 175.967 176.300 -0.207 0.000 1.244 683 M CA -0.713 54.458 55.300 -0.215 0.000 0.857 683 M CB 1.997 34.456 32.600 -0.235 0.000 1.738 683 M HN -0.384 nan 8.290 nan 0.000 0.461 684 S N 0.251 115.887 115.700 -0.106 0.000 3.587 684 S HA -0.166 4.307 4.470 0.004 0.000 0.337 684 S C 1.075 175.648 174.600 -0.046 0.000 1.119 684 S CA 0.887 59.066 58.200 -0.037 0.000 0.976 684 S CB -1.835 61.407 63.200 0.071 0.000 0.922 684 S HN 1.197 nan 8.310 nan 0.000 0.503 685 G N 1.476 110.228 108.800 -0.080 0.000 2.529 685 G HA2 -0.293 3.670 3.960 0.004 0.000 0.219 685 G HA3 -0.293 3.670 3.960 0.004 0.000 0.219 685 G C 1.427 176.259 174.900 -0.113 0.000 1.177 685 G CA 1.503 46.584 45.100 -0.032 0.000 0.773 685 G HN 0.787 nan 8.290 nan 0.000 0.573 686 S N 0.669 116.063 115.700 -0.509 0.000 2.419 686 S HA -0.078 4.395 4.470 0.004 0.000 0.233 686 S C 2.213 176.743 174.600 -0.118 0.000 1.016 686 S CA 1.258 58.968 58.200 -0.816 0.000 0.974 686 S CB -0.381 62.262 63.200 -0.929 0.000 0.786 686 S HN 0.583 nan 8.310 nan 0.000 0.492 687 I N 0.972 121.539 120.570 -0.006 0.000 3.810 687 I HA 0.273 4.445 4.170 0.004 0.000 0.322 687 I C 0.468 176.702 176.117 0.195 0.000 1.288 687 I CA -0.234 61.132 61.300 0.110 0.000 1.143 687 I CB -0.496 37.567 38.000 0.105 0.000 1.012 687 I HN 0.167 nan 8.210 nan 0.000 0.423 688 T N -1.590 113.080 114.554 0.193 0.000 2.902 688 T HA 0.454 4.807 4.350 0.004 0.000 0.283 688 T C -1.599 173.246 174.700 0.241 0.000 1.009 688 T CA -1.951 60.277 62.100 0.213 0.000 1.051 688 T CB 1.648 70.606 68.868 0.150 0.000 0.999 688 T HN -0.035 nan 8.240 nan 0.000 0.474 689 P HA 0.005 nan 4.420 nan 0.000 0.239 689 P C 1.474 178.932 177.300 0.263 0.000 1.184 689 P CA 0.352 63.597 63.100 0.242 0.000 0.760 689 P CB -0.253 31.556 31.700 0.182 0.000 0.884 690 V N -5.047 114.996 119.914 0.215 0.000 2.878 690 V HA -0.053 4.069 4.120 0.004 0.000 0.250 690 V C 2.297 178.461 176.094 0.117 0.000 1.075 690 V CA 0.418 62.811 62.300 0.156 0.000 1.096 690 V CB -1.948 29.893 31.823 0.030 0.000 0.724 690 V HN -0.117 nan 8.190 nan 0.000 0.467 691 F N 2.416 122.359 119.950 -0.012 0.000 2.091 691 F HA -0.203 4.326 4.527 0.003 0.000 0.299 691 F C 2.228 178.180 175.800 0.253 0.000 1.103 691 F CA 2.537 60.532 58.000 -0.009 0.000 1.228 691 F CB -0.277 38.672 39.000 -0.084 0.000 0.984 691 F HN 0.280 nan 8.300 nan 0.000 0.477 692 H N -1.620 117.765 119.070 0.525 0.000 2.539 692 H HA 0.120 4.679 4.556 0.004 0.000 0.267 692 H C 0.290 175.874 175.328 0.426 0.000 0.982 692 H CA 0.135 56.465 56.048 0.469 0.000 1.146 692 H CB -0.145 29.885 29.762 0.446 0.000 1.382 692 H HN 0.125 nan 8.280 nan 0.000 0.577 693 Q N 2.142 122.219 119.800 0.461 0.000 2.314 693 Q HA 0.082 4.424 4.340 0.004 0.000 0.257 693 Q C -0.593 175.655 176.000 0.413 0.000 0.975 693 Q CA -0.196 55.829 55.803 0.371 0.000 0.933 693 Q CB 0.329 29.248 28.738 0.302 0.000 1.195 693 Q HN 0.367 nan 8.270 nan 0.000 0.426 694 E N 3.642 124.043 120.200 0.335 0.000 2.392 694 E HA 0.184 4.537 4.350 0.004 0.000 0.264 694 E C -0.447 176.311 176.600 0.264 0.000 1.024 694 E CA 0.389 56.951 56.400 0.269 0.000 0.903 694 E CB 0.726 30.567 29.700 0.235 0.000 0.963 694 E HN 0.606 nan 8.360 nan 0.000 0.432 695 M N 2.374 122.134 119.600 0.266 0.000 2.572 695 M HA 0.423 4.906 4.480 0.004 0.000 0.299 695 M C -1.047 175.386 176.300 0.221 0.000 1.205 695 M CA -0.710 54.760 55.300 0.282 0.000 0.876 695 M CB 1.809 34.611 32.600 0.337 0.000 1.728 695 M HN 0.232 nan 8.290 nan 0.000 0.458 696 L N 1.681 123.042 121.223 0.231 0.000 2.325 696 L HA 0.495 4.837 4.340 0.004 0.000 0.281 696 L C -0.628 176.316 176.870 0.124 0.000 1.004 696 L CA -0.414 54.561 54.840 0.224 0.000 0.823 696 L CB 1.630 43.897 42.059 0.347 0.000 1.236 696 L HN 0.714 nan 8.230 nan 0.000 0.415 697 N N 3.262 122.033 118.700 0.118 0.000 2.419 697 N HA 0.530 5.273 4.740 0.004 0.000 0.277 697 N C -1.680 173.899 175.510 0.114 0.000 1.006 697 N CA -0.374 52.682 53.050 0.010 0.000 0.923 697 N CB 1.217 39.730 38.487 0.044 0.000 1.140 697 N HN 0.473 nan 8.380 nan 0.000 0.488 698 Y N -0.032 120.292 120.300 0.040 0.000 2.656 698 Y HA 0.456 5.008 4.550 0.004 0.000 0.334 698 Y C -1.276 174.630 175.900 0.010 0.000 1.179 698 Y CA -1.359 56.759 58.100 0.029 0.000 1.050 698 Y CB 0.806 39.293 38.460 0.046 0.000 1.308 698 Y HN 0.217 nan 8.280 nan 0.000 0.456 699 R N 2.034 122.654 120.500 0.200 0.000 2.215 699 R HA 0.595 4.938 4.340 0.004 0.000 0.336 699 R C -1.322 175.050 176.300 0.119 0.000 0.996 699 R CA -0.430 55.722 56.100 0.086 0.000 0.847 699 R CB 0.821 31.149 30.300 0.047 0.000 1.127 699 R HN 0.642 nan 8.270 nan 0.000 0.465 700 L N 2.464 123.733 121.223 0.078 0.000 2.322 700 L HA 0.488 4.830 4.340 0.004 0.000 0.279 700 L C 0.522 177.399 176.870 0.011 0.000 1.036 700 L CA -0.684 54.196 54.840 0.067 0.000 0.807 700 L CB 1.899 43.997 42.059 0.065 0.000 1.226 700 L HN 0.632 nan 8.230 nan 0.000 0.433 701 T N -0.183 114.385 114.554 0.023 0.000 2.925 701 T HA 0.552 4.905 4.350 0.004 0.000 0.285 701 T C -2.559 172.169 174.700 0.047 0.000 1.021 701 T CA -2.224 59.877 62.100 0.003 0.000 1.042 701 T CB 1.496 70.369 68.868 0.009 0.000 1.037 701 T HN 0.218 nan 8.240 nan 0.000 0.481 702 P HA 0.269 nan 4.420 nan 0.000 0.268 702 P C -0.512 176.676 177.300 -0.186 0.000 1.208 702 P CA -0.107 62.928 63.100 -0.109 0.000 0.777 702 P CB 0.431 32.047 31.700 -0.139 0.000 0.875 703 S N 0.528 116.067 115.700 -0.269 0.000 2.607 703 S HA 0.647 5.120 4.470 0.004 0.000 0.273 703 S C -1.283 173.056 174.600 -0.435 0.000 1.148 703 S CA -0.861 57.162 58.200 -0.296 0.000 0.833 703 S CB 0.791 63.906 63.200 -0.143 0.000 1.130 703 S HN 0.138 nan 8.310 nan 0.000 0.470 704 F N 1.287 121.144 119.950 -0.155 0.000 2.408 704 F HA 0.617 5.146 4.527 0.004 0.000 0.344 704 F C 0.858 176.534 175.800 -0.207 0.000 1.112 704 F CA -0.314 57.582 58.000 -0.174 0.000 1.096 704 F CB 1.344 40.195 39.000 -0.249 0.000 1.129 704 F HN 0.496 nan 8.300 nan 0.000 0.486 705 E N 2.041 122.252 120.200 0.019 0.000 2.359 705 E HA 0.280 4.633 4.350 0.004 0.000 0.266 705 E C -1.284 175.237 176.600 -0.133 0.000 0.920 705 E CA -0.948 55.388 56.400 -0.105 0.000 0.788 705 E CB 1.942 31.628 29.700 -0.024 0.000 1.279 705 E HN 0.468 nan 8.360 nan 0.000 0.438 706 Y N 0.880 121.191 120.300 0.019 0.000 2.326 706 Y HA 0.125 4.677 4.550 0.004 0.000 0.333 706 Y C 0.997 176.887 175.900 -0.016 0.000 1.240 706 Y CA -0.002 58.096 58.100 -0.002 0.000 1.365 706 Y CB 0.883 39.331 38.460 -0.019 0.000 1.289 706 Y HN 0.224 nan 8.280 nan 0.000 0.548 707 Q N 1.575 121.461 119.800 0.143 0.000 2.456 707 Q HA 0.596 4.939 4.340 0.004 0.000 0.283 707 Q C -2.943 173.022 176.000 -0.059 0.000 1.084 707 Q CA -2.562 53.256 55.803 0.024 0.000 0.801 707 Q CB 1.354 30.089 28.738 -0.005 0.000 1.434 707 Q HN 0.311 nan 8.270 nan 0.000 0.419 708 P HA 0.086 nan 4.420 nan 0.000 0.272 708 P C -0.915 176.160 177.300 -0.375 0.000 1.230 708 P CA -0.227 62.746 63.100 -0.212 0.000 0.788 708 P CB 0.367 31.953 31.700 -0.190 0.000 0.949 709 D N 2.705 122.759 120.400 -0.578 0.000 2.458 709 D HA -0.003 4.639 4.640 0.004 0.000 0.243 709 D C -1.242 174.380 176.300 -1.129 0.000 1.146 709 D CA -0.875 52.474 54.000 -1.084 0.000 0.877 709 D CB 0.417 40.153 40.800 -1.774 0.000 1.176 709 D HN 0.247 nan 8.370 nan 0.000 0.461 710 P HA -0.108 nan 4.420 nan 0.000 0.223 710 P C 1.357 178.118 177.300 -0.900 0.000 1.151 710 P CA 0.827 63.336 63.100 -0.984 0.000 0.787 710 P CB -0.140 30.746 31.700 -1.356 0.000 0.788 711 W N 0.256 121.091 121.300 -0.775 0.000 2.611 711 W HA 0.062 4.724 4.660 0.004 0.000 0.251 711 W C 1.196 177.732 176.519 0.030 0.000 1.265 711 W CA 0.349 57.563 57.345 -0.219 0.000 1.295 711 W CB -2.023 27.494 29.460 0.095 0.000 1.129 711 W HN -0.156 nan 8.180 nan 0.000 0.630 712 N N 0.242 118.818 118.700 -0.206 0.000 2.405 712 N HA -0.036 4.706 4.740 0.004 0.000 0.175 712 N C 1.578 177.077 175.510 -0.018 0.000 1.051 712 N CA 2.011 55.032 53.050 -0.048 0.000 0.899 712 N CB -0.180 38.210 38.487 -0.161 0.000 1.000 712 N HN 0.483 nan 8.380 nan 0.000 0.451 713 T N -3.604 110.906 114.554 -0.073 0.000 2.964 713 T HA 0.058 4.410 4.350 0.004 0.000 0.249 713 T C 0.677 175.379 174.700 0.004 0.000 1.000 713 T CA -0.178 61.896 62.100 -0.043 0.000 0.992 713 T CB -0.208 68.602 68.868 -0.096 0.000 1.087 713 T HN 0.068 nan 8.240 nan 0.000 0.489 714 H N 1.960 120.973 119.070 -0.094 0.000 3.034 714 H HA 0.379 4.938 4.556 0.004 0.000 0.324 714 H C -0.505 174.786 175.328 -0.061 0.000 1.015 714 H CA 0.005 55.982 56.048 -0.118 0.000 1.429 714 H CB 0.393 30.052 29.762 -0.172 0.000 1.429 714 H HN 0.087 nan 8.280 nan 0.000 0.585 715 V N 7.120 126.640 119.914 -0.655 0.000 2.368 715 V HA 0.038 4.161 4.120 0.004 0.000 0.266 715 V C -0.107 175.583 176.094 -0.674 0.000 1.045 715 V CA -0.546 61.499 62.300 -0.425 0.000 0.899 715 V CB -0.374 31.302 31.823 -0.245 0.000 1.006 715 V HN 0.709 nan 8.190 nan 0.000 0.470 716 W N 4.551 125.713 121.300 -0.231 0.000 2.184 716 W HA 0.369 5.031 4.660 0.004 0.000 0.338 716 W C 1.314 177.807 176.519 -0.043 0.000 1.257 716 W CA -0.454 56.864 57.345 -0.045 0.000 1.243 716 W CB 0.780 30.295 29.460 0.093 0.000 1.122 716 W HN 0.491 nan 8.180 nan 0.000 0.585 717 K N 2.067 122.622 120.400 0.257 0.000 2.436 717 K HA 0.389 4.712 4.320 0.004 0.000 0.198 717 K C 0.852 177.541 176.600 0.148 0.000 1.174 717 K CA 0.402 56.771 56.287 0.136 0.000 0.951 717 K CB 0.664 33.203 32.500 0.064 0.000 1.040 717 K HN 0.726 nan 8.250 nan 0.000 0.536 718 G N 0.000 108.929 108.800 0.215 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 45.185 45.100 0.141 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925