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 3b3p_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.572 176.300 0.454 0.000 0.893 299 R CA 0.000 56.298 56.100 0.329 0.000 0.921 299 R CB 0.000 30.504 30.300 0.340 0.000 0.687 300 F N 2.268 122.291 119.950 0.122 0.000 2.532 300 F HA 0.506 5.341 4.527 0.514 0.000 0.365 300 F C -0.460 175.384 175.800 0.073 0.000 1.112 300 F CA -0.849 57.227 58.000 0.126 0.000 1.082 300 F CB 1.231 40.267 39.000 0.060 0.000 1.319 300 F HN -0.133 nan 8.300 nan 0.000 0.457 301 L N 3.328 124.624 121.223 0.123 0.000 2.421 301 L HA 0.539 5.187 4.340 0.513 0.000 0.263 301 L C -0.163 176.737 176.870 0.050 0.000 1.122 301 L CA -0.748 54.096 54.840 0.008 0.000 0.804 301 L CB 1.235 43.176 42.059 -0.198 0.000 1.150 301 L HN 0.399 nan 8.230 nan 0.000 0.457 302 K N 1.442 121.860 120.400 0.029 0.000 2.427 302 K HA 0.578 5.206 4.320 0.513 0.000 0.252 302 K C -1.268 175.321 176.600 -0.018 0.000 0.931 302 K CA -0.716 55.577 56.287 0.010 0.000 0.793 302 K CB 2.762 35.264 32.500 0.003 0.000 1.211 302 K HN 0.412 nan 8.250 nan 0.000 0.426 303 V N -0.509 119.364 119.914 -0.069 0.000 2.513 303 V HA 0.595 5.022 4.120 0.513 0.000 0.299 303 V C -0.614 175.394 176.094 -0.143 0.000 1.035 303 V CA -0.756 61.502 62.300 -0.070 0.000 0.889 303 V CB 1.529 33.320 31.823 -0.054 0.000 0.988 303 V HN 0.778 nan 8.190 nan 0.000 0.440 304 K N 3.597 123.918 120.400 -0.133 0.000 2.259 304 K HA 0.452 5.080 4.320 0.513 0.000 0.249 304 K C -0.839 175.599 176.600 -0.270 0.000 0.942 304 K CA -0.756 55.356 56.287 -0.292 0.000 0.816 304 K CB 1.819 33.998 32.500 -0.536 0.000 1.155 304 K HN 0.909 nan 8.250 nan 0.000 0.428 305 N N 3.651 122.187 118.700 -0.273 0.000 2.425 305 N HA 0.112 5.160 4.740 0.513 0.000 0.268 305 N C -0.502 174.891 175.510 -0.195 0.000 0.991 305 N CA -0.363 52.635 53.050 -0.087 0.000 0.931 305 N CB 0.535 39.012 38.487 -0.017 0.000 1.130 305 N HN 0.662 nan 8.380 nan 0.000 0.493 306 W N 2.052 123.420 121.300 0.113 0.000 3.292 306 W HA 0.186 5.154 4.660 0.513 0.000 0.263 306 W C 1.853 178.398 176.519 0.043 0.000 1.318 306 W CA -0.292 57.106 57.345 0.087 0.000 1.663 306 W CB 0.384 29.915 29.460 0.118 0.000 1.114 306 W HN 0.655 nan 8.180 nan 0.000 0.706 307 E N -0.298 119.995 120.200 0.155 0.000 2.290 307 E HA -0.065 4.593 4.350 0.513 0.000 0.197 307 E C 1.633 178.237 176.600 0.006 0.000 0.948 307 E CA 1.460 57.866 56.400 0.010 0.000 0.895 307 E CB 0.290 29.953 29.700 -0.062 0.000 0.865 307 E HN 0.180 nan 8.360 nan 0.000 0.486 308 T N -2.619 111.935 114.554 0.001 0.000 3.084 308 T HA 0.157 4.815 4.350 0.513 0.000 0.270 308 T C 0.368 175.028 174.700 -0.067 0.000 1.008 308 T CA 0.171 62.257 62.100 -0.024 0.000 0.900 308 T CB 0.426 69.287 68.868 -0.013 0.000 1.084 308 T HN 0.007 nan 8.240 nan 0.000 0.538 309 D N 0.396 120.726 120.400 -0.116 0.000 3.028 309 D HA -0.148 4.800 4.640 0.513 0.000 0.211 309 D C 0.227 176.403 176.300 -0.206 0.000 1.136 309 D CA 0.768 54.649 54.000 -0.199 0.000 0.987 309 D CB -1.627 39.092 40.800 -0.135 0.000 1.128 309 D HN 0.466 nan 8.370 nan 0.000 0.406 310 V N 0.859 120.680 119.914 -0.154 0.000 2.788 310 V HA 0.125 4.553 4.120 0.513 0.000 0.307 310 V C 0.962 176.944 176.094 -0.188 0.000 1.069 310 V CA 0.135 62.349 62.300 -0.143 0.000 1.173 310 V CB 1.615 33.374 31.823 -0.107 0.000 0.925 310 V HN -0.050 nan 8.190 nan 0.000 0.492 311 V N 5.960 125.772 119.914 -0.169 0.000 2.604 311 V HA 0.549 4.977 4.120 0.513 0.000 0.305 311 V C -0.283 175.701 176.094 -0.183 0.000 1.043 311 V CA -0.552 61.638 62.300 -0.183 0.000 0.888 311 V CB 1.783 33.516 31.823 -0.150 0.000 0.995 311 V HN 0.646 nan 8.190 nan 0.000 0.429 312 L N 3.006 124.072 121.223 -0.262 0.000 2.362 312 L HA 0.646 5.294 4.340 0.513 0.000 0.271 312 L C -0.123 176.640 176.870 -0.179 0.000 1.002 312 L CA -0.433 54.207 54.840 -0.333 0.000 0.818 312 L CB 2.452 43.980 42.059 -0.884 0.000 1.298 312 L HN 0.526 nan 8.230 nan 0.000 0.420 313 T N 0.617 115.188 114.554 0.028 0.000 2.767 313 T HA 0.177 4.835 4.350 0.513 0.000 0.284 313 T C -0.632 174.242 174.700 0.290 0.000 0.973 313 T CA -0.355 61.829 62.100 0.139 0.000 0.996 313 T CB 1.139 70.092 68.868 0.141 0.000 0.927 313 T HN 0.417 nan 8.240 nan 0.000 0.456 314 D N 2.331 122.901 120.400 0.283 0.000 2.274 314 D HA 0.212 5.160 4.640 0.513 0.000 0.239 314 D C 0.866 177.202 176.300 0.059 0.000 1.104 314 D CA -0.194 53.953 54.000 0.244 0.000 0.840 314 D CB 1.448 42.422 40.800 0.290 0.000 1.100 314 D HN 0.641 nan 8.370 nan 0.000 0.477 315 T N 0.895 115.386 114.554 -0.106 0.000 2.959 315 T HA -0.039 4.619 4.350 0.513 0.000 0.254 315 T C 1.778 176.251 174.700 -0.378 0.000 1.003 315 T CA -0.278 61.601 62.100 -0.370 0.000 0.950 315 T CB 0.146 68.763 68.868 -0.419 0.000 1.090 315 T HN 0.236 nan 8.240 nan 0.000 0.503 316 L N 3.226 124.301 121.223 -0.246 0.000 2.191 316 L HA -0.047 4.601 4.340 0.513 0.000 0.212 316 L C 2.476 179.099 176.870 -0.412 0.000 1.103 316 L CA 1.765 56.461 54.840 -0.240 0.000 0.769 316 L CB -0.990 41.005 42.059 -0.106 0.000 0.908 316 L HN 0.585 nan 8.230 nan 0.000 0.438 317 H N -1.120 117.493 119.070 -0.761 0.000 2.518 317 H HA -0.114 4.750 4.556 0.513 0.000 0.289 317 H C 1.783 176.769 175.328 -0.571 0.000 1.051 317 H CA 1.270 56.582 56.048 -1.226 0.000 1.280 317 H CB -0.623 28.407 29.762 -1.221 0.000 1.380 317 H HN 0.448 nan 8.280 nan 0.000 0.566 318 L N 0.430 121.058 121.223 -0.993 0.000 2.552 318 L HA -0.012 4.635 4.340 0.513 0.000 0.227 318 L C 1.627 178.288 176.870 -0.347 0.000 1.146 318 L CA 0.770 55.205 54.840 -0.675 0.000 0.858 318 L CB -0.013 41.661 42.059 -0.641 0.000 0.969 318 L HN 0.172 nan 8.230 nan 0.000 0.451 319 K N -0.832 119.395 120.400 -0.289 0.000 2.372 319 K HA 0.097 4.725 4.320 0.513 0.000 0.200 319 K C 0.778 177.322 176.600 -0.094 0.000 1.022 319 K CA -0.137 56.057 56.287 -0.155 0.000 1.125 319 K CB 0.634 33.060 32.500 -0.123 0.000 0.855 319 K HN -0.030 nan 8.250 nan 0.000 0.524 320 S N 1.284 116.913 115.700 -0.118 0.000 2.509 320 S HA -0.045 4.733 4.470 0.513 0.000 0.287 320 S C 1.150 175.748 174.600 -0.003 0.000 1.248 320 S CA 0.046 58.236 58.200 -0.017 0.000 1.089 320 S CB 0.558 63.752 63.200 -0.010 0.000 0.900 320 S HN 0.326 nan 8.310 nan 0.000 0.496 321 T N 5.687 120.253 114.554 0.020 0.000 2.764 321 T HA 0.189 4.847 4.350 0.513 0.000 0.243 321 T C 0.898 175.611 174.700 0.023 0.000 1.065 321 T CA 0.399 62.508 62.100 0.016 0.000 1.219 321 T CB -0.540 68.338 68.868 0.018 0.000 0.918 321 T HN 0.623 nan 8.240 nan 0.000 0.409 322 L N 1.660 122.900 121.223 0.028 0.000 2.472 322 L HA 0.270 4.918 4.340 0.513 0.000 0.273 322 L C 0.758 177.651 176.870 0.038 0.000 1.254 322 L CA -0.172 54.685 54.840 0.028 0.000 0.823 322 L CB -0.050 42.022 42.059 0.021 0.000 1.096 322 L HN 0.422 nan 8.230 nan 0.000 0.521 323 E N -0.778 119.443 120.200 0.035 0.000 2.314 323 E HA 0.142 4.800 4.350 0.513 0.000 0.262 323 E C 0.447 177.074 176.600 0.045 0.000 1.093 323 E CA 0.166 56.590 56.400 0.040 0.000 0.908 323 E CB 1.280 31.000 29.700 0.034 0.000 1.091 323 E HN 0.741 nan 8.360 nan 0.000 0.425 324 T N -2.292 112.292 114.554 0.049 0.000 2.990 324 T HA 0.260 4.918 4.350 0.513 0.000 0.249 324 T C 1.317 176.044 174.700 0.045 0.000 1.039 324 T CA 0.394 62.525 62.100 0.050 0.000 1.036 324 T CB 0.383 69.288 68.868 0.062 0.000 0.994 324 T HN 0.742 nan 8.240 nan 0.000 0.489 325 G N 0.335 109.161 108.800 0.043 0.000 2.176 325 G HA2 -0.211 4.057 3.960 0.513 0.000 0.232 325 G HA3 -0.211 4.057 3.960 0.513 0.000 0.232 325 G C 0.195 175.121 174.900 0.043 0.000 0.986 325 G CA -0.168 44.957 45.100 0.042 0.000 0.643 325 G HN 0.744 nan 8.290 nan 0.000 0.522 326 C N 0.549 119.875 119.300 0.043 0.000 2.401 326 C HA 1.014 5.782 4.460 0.513 0.000 0.356 326 C C 0.890 175.904 174.990 0.041 0.000 1.192 326 C CA 0.527 59.569 59.018 0.041 0.000 2.028 326 C CB 1.429 29.192 27.740 0.038 0.000 2.344 326 C HN 1.016 nan 8.230 nan 0.000 0.525 327 T N -1.260 113.318 114.554 0.040 0.000 2.696 327 T HA 0.419 5.077 4.350 0.513 0.000 0.291 327 T C 0.099 174.801 174.700 0.003 0.000 1.095 327 T CA -0.411 61.714 62.100 0.041 0.000 1.026 327 T CB 1.022 69.939 68.868 0.082 0.000 1.390 327 T HN 0.462 nan 8.240 nan 0.000 0.513 328 E N -0.404 119.771 120.200 -0.041 0.000 2.358 328 E HA 0.070 4.728 4.350 0.513 0.000 0.195 328 E C 1.545 177.970 176.600 -0.293 0.000 1.010 328 E CA 0.806 57.105 56.400 -0.168 0.000 0.856 328 E CB -0.151 29.406 29.700 -0.239 0.000 0.795 328 E HN 0.581 nan 8.360 nan 0.000 0.504 329 H N -1.002 118.074 119.070 0.011 0.000 2.595 329 H HA 0.370 5.234 4.556 0.513 0.000 0.265 329 H C 0.134 175.467 175.328 0.008 0.000 0.953 329 H CA 0.335 56.389 56.048 0.009 0.000 1.197 329 H CB 1.187 30.954 29.762 0.009 0.000 1.438 329 H HN 0.089 nan 8.280 nan 0.000 0.531 330 I N 0.585 121.211 120.570 0.093 0.000 2.644 330 I HA 0.118 4.596 4.170 0.513 0.000 0.291 330 I C -1.067 175.074 176.117 0.040 0.000 1.180 330 I CA -0.638 60.700 61.300 0.063 0.000 1.040 330 I CB 2.271 40.314 38.000 0.070 0.000 1.255 330 I HN 0.022 nan 8.210 nan 0.000 0.422 331 C N 7.607 126.924 119.300 0.028 0.000 2.295 331 C HA 0.525 5.293 4.460 0.513 0.000 0.331 331 C C 0.847 175.857 174.990 0.032 0.000 1.280 331 C CA -0.440 58.592 59.018 0.024 0.000 1.746 331 C CB 0.364 28.109 27.740 0.008 0.000 2.328 331 C HN 0.845 nan 8.230 nan 0.000 0.521 332 M N 4.741 124.366 119.600 0.040 0.000 2.484 332 M HA 0.191 4.979 4.480 0.513 0.000 0.307 332 M C 1.903 178.240 176.300 0.061 0.000 1.149 332 M CA 0.104 55.433 55.300 0.048 0.000 0.972 332 M CB 0.088 32.716 32.600 0.047 0.000 1.400 332 M HN 1.002 nan 8.290 nan 0.000 0.508 333 G N 1.356 110.192 108.800 0.060 0.000 2.532 333 G HA2 -0.242 4.026 3.960 0.513 0.000 0.222 333 G HA3 -0.242 4.026 3.960 0.513 0.000 0.222 333 G C 1.333 176.307 174.900 0.122 0.000 1.102 333 G CA 1.607 46.756 45.100 0.083 0.000 0.742 333 G HN 0.589 nan 8.290 nan 0.000 0.577 334 S N -0.623 115.144 115.700 0.110 0.000 2.593 334 S HA 0.424 5.202 4.470 0.513 0.000 0.236 334 S C 0.399 175.077 174.600 0.129 0.000 0.991 334 S CA -0.686 57.597 58.200 0.139 0.000 0.963 334 S CB 0.265 63.532 63.200 0.111 0.000 0.865 334 S HN 0.007 nan 8.310 nan 0.000 0.488 335 I N 2.695 123.331 120.570 0.110 0.000 2.352 335 I HA 0.267 4.745 4.170 0.513 0.000 0.290 335 I C 1.618 177.806 176.117 0.118 0.000 1.036 335 I CA -0.276 61.080 61.300 0.093 0.000 1.336 335 I CB 0.494 38.533 38.000 0.064 0.000 1.407 335 I HN 0.277 nan 8.210 nan 0.000 0.497 336 M N 5.805 125.480 119.600 0.125 0.000 2.149 336 M HA -0.098 4.690 4.480 0.513 0.000 0.261 336 M C 0.283 176.616 176.300 0.055 0.000 1.064 336 M CA 1.822 57.214 55.300 0.153 0.000 1.102 336 M CB -0.096 32.579 32.600 0.124 0.000 1.369 336 M HN 0.408 nan 8.290 nan 0.000 0.408 337 L N 0.108 121.337 121.223 0.011 0.000 2.480 337 L HA 0.363 5.011 4.340 0.513 0.000 0.253 337 L C -2.219 174.664 176.870 0.022 0.000 1.324 337 L CA -1.536 53.295 54.840 -0.015 0.000 0.916 337 L CB 0.235 42.230 42.059 -0.106 0.000 1.160 337 L HN -0.015 nan 8.230 nan 0.000 0.503 349 R N 1.850 122.347 120.500 -0.006 0.000 2.546 349 R HA 0.764 5.412 4.340 0.513 0.000 0.266 349 R C -0.153 176.155 176.300 0.014 0.000 1.086 349 R CA 0.201 56.305 56.100 0.006 0.000 1.160 349 R CB 1.509 31.814 30.300 0.008 0.000 1.138 349 R HN 0.938 nan 8.270 nan 0.000 0.567 350 T N -2.665 111.905 114.554 0.025 0.000 2.930 350 T HA 0.280 4.938 4.350 0.513 0.000 0.290 350 T C 0.789 175.517 174.700 0.047 0.000 1.052 350 T CA -1.042 61.076 62.100 0.030 0.000 1.017 350 T CB 1.826 70.710 68.868 0.026 0.000 1.137 350 T HN 0.426 nan 8.240 nan 0.000 0.511 351 K N 0.284 120.712 120.400 0.047 0.000 2.074 351 K HA -0.150 4.477 4.320 0.513 0.000 0.209 351 K C 1.454 178.103 176.600 0.081 0.000 1.048 351 K CA 2.047 58.373 56.287 0.064 0.000 0.926 351 K CB -0.243 32.283 32.500 0.043 0.000 0.713 351 K HN 0.599 nan 8.250 nan 0.000 0.444 352 D N 0.768 121.205 120.400 0.062 0.000 2.117 352 D HA -0.145 4.803 4.640 0.513 0.000 0.198 352 D C 1.959 178.308 176.300 0.082 0.000 0.982 352 D CA 1.163 55.204 54.000 0.069 0.000 0.828 352 D CB -0.235 40.592 40.800 0.045 0.000 0.967 352 D HN 0.286 nan 8.370 nan 0.000 0.464 353 Q N -0.354 119.484 119.800 0.064 0.000 2.119 353 Q HA -0.084 4.563 4.340 0.513 0.000 0.201 353 Q C 2.038 178.078 176.000 0.067 0.000 0.972 353 Q CA 0.557 56.394 55.803 0.056 0.000 0.847 353 Q CB -0.042 28.720 28.738 0.040 0.000 0.903 353 Q HN 0.180 nan 8.270 nan 0.000 0.433 354 L N -0.293 120.984 121.223 0.089 0.000 2.095 354 L HA -0.060 4.588 4.340 0.513 0.000 0.204 354 L C 1.949 178.881 176.870 0.103 0.000 1.080 354 L CA 1.375 56.280 54.840 0.108 0.000 0.759 354 L CB -0.526 41.616 42.059 0.139 0.000 0.914 354 L HN 0.115 nan 8.230 nan 0.000 0.439 355 F N 1.973 121.930 119.950 0.011 0.000 2.161 355 F HA -0.082 4.753 4.527 0.513 0.000 0.300 355 F C -0.580 175.222 175.800 0.003 0.000 1.089 355 F CA 1.425 59.411 58.000 -0.023 0.000 1.282 355 F CB -1.493 37.486 39.000 -0.036 0.000 1.010 355 F HN 0.193 nan 8.300 nan 0.000 0.485 356 P HA -0.191 nan 4.420 nan 0.000 0.216 356 P C 2.126 179.345 177.300 -0.136 0.000 1.153 356 P CA 1.744 64.772 63.100 -0.120 0.000 0.848 356 P CB -0.228 31.478 31.700 0.010 0.000 0.787 357 L N -0.330 120.858 121.223 -0.058 0.000 2.012 357 L HA -0.164 4.484 4.340 0.513 0.000 0.210 357 L C 2.898 179.777 176.870 0.015 0.000 1.073 357 L CA 1.805 56.644 54.840 -0.001 0.000 0.748 357 L CB -1.438 40.642 42.059 0.034 0.000 0.891 357 L HN -0.047 nan 8.230 nan 0.000 0.431 358 A N 0.166 122.955 122.820 -0.052 0.000 1.883 358 A HA -0.272 4.356 4.320 0.513 0.000 0.217 358 A C 2.419 179.922 177.584 -0.136 0.000 1.186 358 A CA 2.121 54.136 52.037 -0.037 0.000 0.624 358 A CB -0.512 18.295 19.000 -0.322 0.000 0.822 358 A HN 0.345 nan 8.150 nan 0.000 0.444 359 K N -0.315 119.815 120.400 -0.449 0.000 2.057 359 K HA -0.215 4.413 4.320 0.513 0.000 0.207 359 K C 2.139 178.686 176.600 -0.089 0.000 1.049 359 K CA 1.682 57.746 56.287 -0.372 0.000 0.931 359 K CB -0.183 31.985 32.500 -0.553 0.000 0.714 359 K HN 0.650 nan 8.250 nan 0.000 0.440 360 E N -0.170 120.005 120.200 -0.041 0.000 2.031 360 E HA -0.226 4.432 4.350 0.513 0.000 0.193 360 E C 1.938 178.598 176.600 0.099 0.000 0.994 360 E CA 1.290 57.715 56.400 0.042 0.000 0.800 360 E CB -0.252 29.477 29.700 0.048 0.000 0.752 360 E HN 0.335 nan 8.360 nan 0.000 0.447 361 F N 1.735 121.693 119.950 0.012 0.000 2.069 361 F HA -0.197 4.639 4.527 0.514 0.000 0.298 361 F C 2.078 177.918 175.800 0.067 0.000 1.113 361 F CA 1.576 59.610 58.000 0.057 0.000 1.214 361 F CB -0.562 38.484 39.000 0.078 0.000 0.978 361 F HN 0.006 nan 8.300 nan 0.000 0.474 362 L N 0.011 121.134 121.223 -0.166 0.000 2.079 362 L HA -0.248 4.400 4.340 0.513 0.000 0.210 362 L C 2.224 179.026 176.870 -0.114 0.000 1.081 362 L CA 1.523 56.258 54.840 -0.174 0.000 0.752 362 L CB -0.962 41.125 42.059 0.047 0.000 0.896 362 L HN 0.143 nan 8.230 nan 0.000 0.433 363 D N -0.057 120.334 120.400 -0.013 0.000 2.097 363 D HA -0.222 4.726 4.640 0.513 0.000 0.195 363 D C 2.276 178.614 176.300 0.064 0.000 0.989 363 D CA 1.602 55.683 54.000 0.136 0.000 0.827 363 D CB -0.237 40.769 40.800 0.344 0.000 0.966 363 D HN 0.551 nan 8.370 nan 0.000 0.456 364 Q N -0.445 119.315 119.800 -0.065 0.000 2.167 364 Q HA -0.202 4.446 4.340 0.513 0.000 0.202 364 Q C 2.225 177.990 176.000 -0.392 0.000 0.970 364 Q CA 0.950 56.667 55.803 -0.143 0.000 0.855 364 Q CB -0.677 28.030 28.738 -0.052 0.000 0.911 364 Q HN 0.378 nan 8.270 nan 0.000 0.438 365 Y N 0.744 120.570 120.300 -0.789 0.000 2.145 365 Y HA -0.251 4.608 4.550 0.514 0.000 0.286 365 Y C 1.525 176.913 175.900 -0.853 0.000 1.145 365 Y CA 1.558 58.899 58.100 -1.264 0.000 1.148 365 Y CB -0.519 37.092 38.460 -1.413 0.000 0.981 365 Y HN 0.082 nan 8.280 nan 0.000 0.507 366 Y N -0.547 119.294 120.300 -0.765 0.000 2.293 366 Y HA -0.196 4.662 4.550 0.513 0.000 0.291 366 Y C 3.086 178.745 175.900 -0.402 0.000 1.137 366 Y CA 1.732 59.422 58.100 -0.683 0.000 1.202 366 Y CB -0.739 37.258 38.460 -0.771 0.000 0.990 366 Y HN 0.233 nan 8.280 nan 0.000 0.537 367 S N -0.436 115.194 115.700 -0.116 0.000 2.356 367 S HA -0.234 4.544 4.470 0.513 0.000 0.223 367 S C 2.415 176.904 174.600 -0.184 0.000 1.032 367 S CA 1.710 59.876 58.200 -0.058 0.000 1.005 367 S CB -0.731 62.382 63.200 -0.145 0.000 0.867 367 S HN 0.619 nan 8.310 nan 0.000 0.449 368 S N 1.951 117.468 115.700 -0.306 0.000 2.400 368 S HA -0.105 4.672 4.470 0.513 0.000 0.232 368 S C 1.643 176.092 174.600 -0.252 0.000 1.025 368 S CA 1.293 59.355 58.200 -0.231 0.000 0.993 368 S CB -1.034 62.048 63.200 -0.197 0.000 0.808 368 S HN 0.808 nan 8.310 nan 0.000 0.478 369 I N -2.446 117.865 120.570 -0.430 0.000 3.855 369 I HA 0.417 4.895 4.170 0.513 0.000 0.327 369 I C 0.137 176.147 176.117 -0.178 0.000 1.359 369 I CA -0.570 60.529 61.300 -0.335 0.000 1.142 369 I CB -0.559 37.120 38.000 -0.534 0.000 1.041 369 I HN 0.018 nan 8.210 nan 0.000 0.403 370 K N 1.686 122.015 120.400 -0.118 0.000 3.071 370 K HA -0.171 4.457 4.320 0.513 0.000 0.265 370 K C 0.143 176.756 176.600 0.022 0.000 1.060 370 K CA 0.665 56.934 56.287 -0.030 0.000 0.767 370 K CB -1.422 31.062 32.500 -0.025 0.000 1.241 370 K HN 0.583 nan 8.250 nan 0.000 0.486 371 R N 0.345 120.877 120.500 0.054 0.000 2.734 371 R HA 0.150 4.798 4.340 0.513 0.000 0.395 371 R C -0.587 175.838 176.300 0.207 0.000 1.096 371 R CA -0.459 55.717 56.100 0.126 0.000 1.071 371 R CB 0.290 30.684 30.300 0.157 0.000 1.348 371 R HN 0.097 nan 8.270 nan 0.000 0.600 372 F N 0.790 120.788 119.950 0.080 0.000 2.495 372 F HA 0.244 5.079 4.527 0.513 0.000 0.365 372 F C 1.425 177.339 175.800 0.191 0.000 1.090 372 F CA 1.359 59.465 58.000 0.177 0.000 1.235 372 F CB 0.921 39.959 39.000 0.064 0.000 1.119 372 F HN 0.495 nan 8.300 nan 0.000 0.562 373 G N 3.360 111.911 108.800 -0.414 0.000 2.168 373 G HA2 -0.304 3.964 3.960 0.513 0.000 0.263 373 G HA3 -0.304 3.964 3.960 0.513 0.000 0.263 373 G C 0.342 175.086 174.900 -0.261 0.000 0.977 373 G CA 0.496 45.283 45.100 -0.520 0.000 0.659 373 G HN 1.136 nan 8.290 nan 0.000 0.533 374 S N -1.008 114.613 115.700 -0.132 0.000 2.641 374 S HA 0.548 5.326 4.470 0.513 0.000 0.261 374 S C 1.437 175.954 174.600 -0.139 0.000 1.257 374 S CA 0.481 58.632 58.200 -0.081 0.000 0.983 374 S CB 1.650 64.851 63.200 0.001 0.000 0.990 374 S HN 0.369 nan 8.310 nan 0.000 0.572 375 K N 0.255 120.599 120.400 -0.093 0.000 2.001 375 K HA -0.077 4.551 4.320 0.513 0.000 0.208 375 K C 2.399 178.933 176.600 -0.110 0.000 1.048 375 K CA 1.198 57.425 56.287 -0.101 0.000 0.932 375 K CB -1.016 31.448 32.500 -0.059 0.000 0.715 375 K HN 0.744 nan 8.250 nan 0.000 0.437 376 A N 1.067 123.854 122.820 -0.056 0.000 1.903 376 A HA -0.298 4.330 4.320 0.513 0.000 0.219 376 A C 2.035 179.484 177.584 -0.226 0.000 1.191 376 A CA 2.180 54.206 52.037 -0.019 0.000 0.638 376 A CB -1.205 17.871 19.000 0.126 0.000 0.823 376 A HN 0.686 nan 8.150 nan 0.000 0.451 377 H N -1.339 117.337 119.070 -0.655 0.000 2.253 377 H HA -0.166 4.698 4.556 0.513 0.000 0.296 377 H C 2.204 177.120 175.328 -0.686 0.000 1.074 377 H CA 1.685 56.941 56.048 -1.319 0.000 1.263 377 H CB -0.122 29.065 29.762 -0.958 0.000 1.363 377 H HN 0.363 nan 8.280 nan 0.000 0.489 378 M N 0.897 120.243 119.600 -0.424 0.000 2.080 378 M HA -0.177 4.611 4.480 0.513 0.000 0.260 378 M C 1.857 178.050 176.300 -0.178 0.000 1.068 378 M CA 1.281 56.378 55.300 -0.337 0.000 1.109 378 M CB -0.963 31.461 32.600 -0.293 0.000 1.342 378 M HN 0.354 nan 8.290 nan 0.000 0.405 379 D N 0.068 120.382 120.400 -0.143 0.000 2.106 379 D HA -0.201 4.747 4.640 0.513 0.000 0.191 379 D C 2.071 178.348 176.300 -0.039 0.000 0.997 379 D CA 1.721 55.677 54.000 -0.074 0.000 0.834 379 D CB -0.303 40.469 40.800 -0.046 0.000 0.956 379 D HN 0.282 nan 8.370 nan 0.000 0.448 380 R N 0.215 120.694 120.500 -0.035 0.000 2.081 380 R HA -0.096 4.552 4.340 0.513 0.000 0.235 380 R C 2.148 178.474 176.300 0.043 0.000 1.131 380 R CA 0.854 56.980 56.100 0.042 0.000 0.960 380 R CB -0.807 29.575 30.300 0.137 0.000 0.856 380 R HN 0.132 nan 8.270 nan 0.000 0.436 381 L N 0.947 122.176 121.223 0.010 0.000 2.127 381 L HA -0.132 4.516 4.340 0.513 0.000 0.211 381 L C 2.030 178.965 176.870 0.108 0.000 1.089 381 L CA 2.176 57.058 54.840 0.071 0.000 0.757 381 L CB -0.589 41.480 42.059 0.017 0.000 0.899 381 L HN 0.391 nan 8.230 nan 0.000 0.434 382 E N -0.409 119.801 120.200 0.018 0.000 2.086 382 E HA -0.203 4.455 4.350 0.513 0.000 0.190 382 E C 2.107 178.703 176.600 -0.007 0.000 0.975 382 E CA 1.306 57.697 56.400 -0.016 0.000 0.813 382 E CB -0.235 29.434 29.700 -0.051 0.000 0.768 382 E HN 0.567 nan 8.360 nan 0.000 0.457 383 E N -0.092 120.113 120.200 0.009 0.000 2.086 383 E HA -0.211 4.447 4.350 0.513 0.000 0.200 383 E C 1.901 178.519 176.600 0.031 0.000 1.012 383 E CA 2.027 58.440 56.400 0.022 0.000 0.812 383 E CB -0.082 29.643 29.700 0.042 0.000 0.743 383 E HN 0.209 nan 8.360 nan 0.000 0.453 384 V N 1.883 121.819 119.914 0.036 0.000 2.427 384 V HA -0.233 4.195 4.120 0.513 0.000 0.248 384 V C 2.480 178.573 176.094 -0.001 0.000 1.051 384 V CA 1.804 64.092 62.300 -0.020 0.000 1.048 384 V CB -0.840 30.888 31.823 -0.158 0.000 0.666 384 V HN 0.419 nan 8.190 nan 0.000 0.456 385 N N 0.797 119.539 118.700 0.070 0.000 2.069 385 N HA -0.205 4.843 4.740 0.513 0.000 0.191 385 N C 1.883 177.317 175.510 -0.127 0.000 1.031 385 N CA 1.815 54.815 53.050 -0.084 0.000 0.852 385 N CB -0.108 38.167 38.487 -0.353 0.000 1.018 385 N HN 0.479 nan 8.380 nan 0.000 0.423 386 K N 0.562 120.912 120.400 -0.083 0.000 2.057 386 K HA -0.121 4.507 4.320 0.513 0.000 0.206 386 K C 1.967 178.556 176.600 -0.019 0.000 1.050 386 K CA 1.084 57.334 56.287 -0.061 0.000 0.935 386 K CB -0.155 32.320 32.500 -0.042 0.000 0.715 386 K HN 0.339 nan 8.250 nan 0.000 0.439 387 E N 1.170 121.377 120.200 0.012 0.000 2.118 387 E HA -0.205 4.453 4.350 0.513 0.000 0.195 387 E C 1.870 178.508 176.600 0.063 0.000 0.992 387 E CA 1.120 57.550 56.400 0.050 0.000 0.804 387 E CB -0.011 29.745 29.700 0.094 0.000 0.741 387 E HN 0.265 nan 8.360 nan 0.000 0.458 388 I N 0.861 121.465 120.570 0.057 0.000 2.252 388 I HA -0.193 4.285 4.170 0.513 0.000 0.245 388 I C 2.617 178.758 176.117 0.040 0.000 1.102 388 I CA 0.799 62.147 61.300 0.080 0.000 1.385 388 I CB -0.320 37.740 38.000 0.100 0.000 1.064 388 I HN 0.128 nan 8.210 nan 0.000 0.414 389 E N 0.554 120.751 120.200 -0.005 0.000 2.106 389 E HA -0.186 4.471 4.350 0.513 0.000 0.192 389 E C 2.272 178.868 176.600 -0.006 0.000 0.984 389 E CA 1.384 57.771 56.400 -0.022 0.000 0.806 389 E CB 0.002 29.664 29.700 -0.063 0.000 0.750 389 E HN 0.313 nan 8.360 nan 0.000 0.458 390 S N -0.809 114.892 115.700 0.002 0.000 2.371 390 S HA -0.069 4.709 4.470 0.513 0.000 0.219 390 S C 2.068 176.680 174.600 0.019 0.000 1.040 390 S CA 1.800 60.005 58.200 0.007 0.000 0.958 390 S CB -0.269 62.935 63.200 0.007 0.000 0.860 390 S HN 0.442 nan 8.310 nan 0.000 0.487 391 T N -0.998 113.577 114.554 0.034 0.000 3.035 391 T HA 0.129 4.787 4.350 0.513 0.000 0.259 391 T C 1.176 175.900 174.700 0.040 0.000 1.078 391 T CA 1.367 63.490 62.100 0.039 0.000 1.132 391 T CB -0.315 68.586 68.868 0.055 0.000 0.900 391 T HN 1.263 nan 8.240 nan 0.000 0.480 392 S N -1.138 114.594 115.700 0.053 0.000 3.244 392 S HA -0.129 4.649 4.470 0.513 0.000 0.279 392 S C 0.183 174.828 174.600 0.076 0.000 1.293 392 S CA 0.985 59.217 58.200 0.054 0.000 0.990 392 S CB -2.716 60.501 63.200 0.029 0.000 1.202 392 S HN 1.257 nan 8.310 nan 0.000 0.666 393 T N -0.341 114.285 114.554 0.118 0.000 2.654 393 T HA 0.591 5.249 4.350 0.513 0.000 0.303 393 T C -1.824 173.039 174.700 0.271 0.000 1.656 393 T CA 0.007 62.199 62.100 0.154 0.000 0.971 393 T CB 0.968 69.854 68.868 0.029 0.000 1.811 393 T HN 1.675 nan 8.240 nan 0.000 0.483 394 Y N -0.531 119.778 120.300 0.015 0.000 2.725 394 Y HA 0.812 5.671 4.550 0.515 0.000 0.333 394 Y C -1.584 174.336 175.900 0.034 0.000 1.242 394 Y CA -1.257 56.865 58.100 0.035 0.000 1.059 394 Y CB 0.983 39.483 38.460 0.065 0.000 1.306 394 Y HN 0.436 nan 8.280 nan 0.000 0.454 395 Q N 2.286 122.122 119.800 0.059 0.000 2.312 395 Q HA 0.497 5.145 4.340 0.513 0.000 0.263 395 Q C -1.074 174.949 176.000 0.039 0.000 0.995 395 Q CA -0.805 54.979 55.803 -0.031 0.000 0.853 395 Q CB 2.926 31.684 28.738 0.033 0.000 1.300 395 Q HN 0.770 nan 8.270 nan 0.000 0.448 396 L N 2.021 123.229 121.223 -0.025 0.000 2.371 396 L HA 0.288 4.936 4.340 0.513 0.000 0.272 396 L C 0.746 177.634 176.870 0.030 0.000 1.124 396 L CA -0.633 54.234 54.840 0.044 0.000 0.816 396 L CB 0.384 42.441 42.059 -0.004 0.000 1.129 396 L HN 0.191 nan 8.230 nan 0.000 0.448 397 K N 1.635 122.055 120.400 0.033 0.000 2.258 397 K HA 0.020 4.648 4.320 0.513 0.000 0.264 397 K C 0.376 176.951 176.600 -0.041 0.000 1.007 397 K CA -0.250 56.035 56.287 -0.003 0.000 0.941 397 K CB 0.797 33.286 32.500 -0.018 0.000 0.966 397 K HN 0.483 nan 8.250 nan 0.000 0.480 398 D N 0.888 121.267 120.400 -0.034 0.000 2.133 398 D HA -0.203 4.745 4.640 0.513 0.000 0.192 398 D C 1.760 178.029 176.300 -0.052 0.000 1.001 398 D CA 2.471 56.445 54.000 -0.045 0.000 0.844 398 D CB -0.226 40.556 40.800 -0.029 0.000 0.944 398 D HN 0.771 nan 8.370 nan 0.000 0.447 399 T N -1.228 113.290 114.554 -0.059 0.000 2.720 399 T HA -0.185 4.472 4.350 0.513 0.000 0.268 399 T C 1.757 176.381 174.700 -0.126 0.000 1.037 399 T CA 1.400 63.467 62.100 -0.055 0.000 1.144 399 T CB -0.489 68.355 68.868 -0.040 0.000 0.864 399 T HN 0.258 nan 8.240 nan 0.000 0.444 400 E N 0.822 120.856 120.200 -0.276 0.000 2.110 400 E HA -0.002 4.656 4.350 0.513 0.000 0.193 400 E C 2.103 178.757 176.600 0.090 0.000 0.988 400 E CA 0.854 57.134 56.400 -0.200 0.000 0.804 400 E CB -0.298 29.337 29.700 -0.109 0.000 0.745 400 E HN 0.316 nan 8.360 nan 0.000 0.458 401 L N 1.152 122.358 121.223 -0.029 0.000 2.017 401 L HA -0.161 4.487 4.340 0.513 0.000 0.208 401 L C 1.993 178.823 176.870 -0.068 0.000 1.073 401 L CA 1.538 56.311 54.840 -0.112 0.000 0.745 401 L CB -0.261 41.697 42.059 -0.169 0.000 0.894 401 L HN 0.102 nan 8.230 nan 0.000 0.432 402 I N -1.732 118.831 120.570 -0.012 0.000 2.058 402 I HA -0.378 4.100 4.170 0.513 0.000 0.235 402 I C 2.402 178.604 176.117 0.141 0.000 1.053 402 I CA 2.006 63.322 61.300 0.026 0.000 1.313 402 I CB -0.771 37.248 38.000 0.032 0.000 1.039 402 I HN 0.328 nan 8.210 nan 0.000 0.396 403 Y N 1.936 122.317 120.300 0.135 0.000 2.096 403 Y HA -0.361 4.497 4.550 0.513 0.000 0.276 403 Y C 2.354 178.441 175.900 0.313 0.000 1.209 403 Y CA 1.976 60.243 58.100 0.278 0.000 1.137 403 Y CB -1.002 37.618 38.460 0.267 0.000 0.956 403 Y HN 0.180 nan 8.280 nan 0.000 0.506 404 G N -0.544 108.436 108.800 0.300 0.000 2.446 404 G HA2 -0.280 3.988 3.960 0.513 0.000 0.217 404 G HA3 -0.280 3.988 3.960 0.513 0.000 0.217 404 G C 1.792 176.632 174.900 -0.101 0.000 1.168 404 G CA 1.342 46.492 45.100 0.083 0.000 0.771 404 G HN 0.689 nan 8.290 nan 0.000 0.551 405 A N 0.584 123.342 122.820 -0.103 0.000 1.898 405 A HA 0.054 4.682 4.320 0.513 0.000 0.216 405 A C 2.299 179.895 177.584 0.020 0.000 1.181 405 A CA 1.886 53.850 52.037 -0.121 0.000 0.620 405 A CB -0.345 18.594 19.000 -0.100 0.000 0.819 405 A HN 0.357 nan 8.150 nan 0.000 0.442 406 K N -1.299 119.169 120.400 0.112 0.000 2.103 406 K HA -0.189 4.439 4.320 0.513 0.000 0.207 406 K C 1.865 178.538 176.600 0.123 0.000 1.048 406 K CA 1.798 58.243 56.287 0.264 0.000 0.930 406 K CB -0.275 32.412 32.500 0.311 0.000 0.716 406 K HN 0.652 nan 8.250 nan 0.000 0.444 407 H N -0.521 118.454 119.070 -0.157 0.000 2.470 407 H HA 0.091 4.954 4.556 0.513 0.000 0.289 407 H C 1.783 176.931 175.328 -0.299 0.000 1.033 407 H CA 0.956 56.779 56.048 -0.375 0.000 1.331 407 H CB 0.096 29.517 29.762 -0.569 0.000 1.414 407 H HN 0.229 nan 8.280 nan 0.000 0.545 408 A N 0.221 122.907 122.820 -0.224 0.000 1.930 408 A HA -0.185 4.443 4.320 0.513 0.000 0.217 408 A C 1.955 179.448 177.584 -0.151 0.000 1.175 408 A CA 1.293 53.063 52.037 -0.446 0.000 0.627 408 A CB -0.791 17.553 19.000 -1.094 0.000 0.815 408 A HN 0.589 nan 8.150 nan 0.000 0.443 409 W N 0.936 122.169 121.300 -0.112 0.000 2.409 409 W HA -0.053 4.918 4.660 0.517 0.000 0.299 409 W C 2.260 178.705 176.519 -0.124 0.000 1.203 409 W CA 1.207 58.583 57.345 0.051 0.000 1.298 409 W CB -0.577 28.923 29.460 0.066 0.000 1.127 409 W HN 0.362 nan 8.180 nan 0.000 0.528 410 R N 0.384 120.728 120.500 -0.260 0.000 2.127 410 R HA -0.176 4.472 4.340 0.513 0.000 0.238 410 R C 1.450 177.514 176.300 -0.395 0.000 1.134 410 R CA 1.822 57.490 56.100 -0.719 0.000 0.975 410 R CB -0.457 28.968 30.300 -1.458 0.000 0.865 410 R HN 0.065 nan 8.270 nan 0.000 0.447 411 N N 0.307 118.860 118.700 -0.244 0.000 2.412 411 N HA 0.024 5.072 4.740 0.513 0.000 0.184 411 N C -0.277 175.179 175.510 -0.089 0.000 1.101 411 N CA 0.610 53.560 53.050 -0.167 0.000 0.881 411 N CB 0.510 38.909 38.487 -0.147 0.000 0.969 411 N HN 0.147 nan 8.380 nan 0.000 0.459 412 A N 1.383 124.211 122.820 0.012 0.000 2.752 412 A HA 0.068 4.696 4.320 0.513 0.000 0.292 412 A C 1.461 179.034 177.584 -0.019 0.000 1.597 412 A CA 0.020 52.079 52.037 0.037 0.000 1.241 412 A CB -0.573 18.520 19.000 0.155 0.000 1.061 412 A HN 0.292 nan 8.150 nan 0.000 0.576 413 S N 1.997 117.644 115.700 -0.088 0.000 2.528 413 S HA -0.156 4.621 4.470 0.513 0.000 0.244 413 S C 1.391 175.937 174.600 -0.090 0.000 0.982 413 S CA 1.296 59.441 58.200 -0.091 0.000 0.953 413 S CB -0.199 62.911 63.200 -0.149 0.000 0.754 413 S HN 0.756 nan 8.310 nan 0.000 0.529 414 R N -0.768 119.650 120.500 -0.138 0.000 2.397 414 R HA 0.294 4.942 4.340 0.513 0.000 0.241 414 R C 0.001 176.299 176.300 -0.003 0.000 0.914 414 R CA -0.078 55.941 56.100 -0.136 0.000 1.071 414 R CB 0.275 30.270 30.300 -0.508 0.000 1.116 414 R HN 0.438 nan 8.270 nan 0.000 0.524 415 C N 0.732 120.028 119.300 -0.007 0.000 2.325 415 C HA 0.215 4.982 4.460 0.513 0.000 0.347 415 C C 1.965 176.923 174.990 -0.054 0.000 1.263 415 C CA -0.606 58.438 59.018 0.043 0.000 1.806 415 C CB 0.646 28.485 27.740 0.164 0.000 2.405 415 C HN 0.284 nan 8.230 nan 0.000 0.537 416 V N 5.917 125.756 119.914 -0.125 0.000 3.129 416 V HA 0.211 4.639 4.120 0.513 0.000 0.259 416 V C 1.741 177.847 176.094 0.020 0.000 1.116 416 V CA 2.143 64.260 62.300 -0.305 0.000 1.127 416 V CB -0.118 31.549 31.823 -0.259 0.000 0.742 416 V HN 1.068 nan 8.190 nan 0.000 0.474 417 G N -0.593 108.252 108.800 0.075 0.000 3.448 417 G HA2 0.086 4.354 3.960 0.513 0.000 0.261 417 G HA3 0.086 4.354 3.960 0.513 0.000 0.261 417 G C 1.165 176.072 174.900 0.011 0.000 1.173 417 G CA -0.345 44.806 45.100 0.086 0.000 0.835 417 G HN 0.438 nan 8.290 nan 0.000 0.534 418 R N -0.082 120.375 120.500 -0.073 0.000 2.293 418 R HA 0.064 4.712 4.340 0.513 0.000 0.219 418 R C 2.035 177.837 176.300 -0.831 0.000 1.091 418 R CA 0.264 56.055 56.100 -0.516 0.000 1.004 418 R CB -0.188 29.904 30.300 -0.347 0.000 0.865 418 R HN 0.461 nan 8.270 nan 0.000 0.469 419 I N 1.052 121.217 120.570 -0.675 0.000 2.657 419 I HA -0.271 4.207 4.170 0.513 0.000 0.261 419 I C 1.270 177.195 176.117 -0.319 0.000 1.212 419 I CA 1.337 62.347 61.300 -0.484 0.000 1.453 419 I CB 0.136 38.086 38.000 -0.084 0.000 1.092 419 I HN 0.232 nan 8.210 nan 0.000 0.452 420 Q N 0.449 120.013 119.800 -0.394 0.000 2.424 420 Q HA -0.117 4.531 4.340 0.513 0.000 0.204 420 Q C 1.717 177.237 176.000 -0.801 0.000 0.933 420 Q CA 0.686 56.257 55.803 -0.387 0.000 0.929 420 Q CB -0.295 28.374 28.738 -0.115 0.000 1.037 420 Q HN 0.799 nan 8.270 nan 0.000 0.511 421 W N 1.617 122.111 121.300 -1.344 0.000 2.274 421 W HA -0.303 4.664 4.660 0.512 0.000 0.314 421 W C 1.382 177.540 176.519 -0.602 0.000 1.254 421 W CA 1.743 58.167 57.345 -1.534 0.000 1.265 421 W CB -1.306 27.438 29.460 -1.193 0.000 1.141 421 W HN 0.188 nan 8.180 nan 0.000 0.505 422 S N 0.841 115.580 115.700 -1.600 0.000 2.453 422 S HA -0.043 4.735 4.470 0.513 0.000 0.231 422 S C 0.906 175.195 174.600 -0.520 0.000 1.005 422 S CA 0.665 58.052 58.200 -1.355 0.000 0.949 422 S CB -0.464 61.847 63.200 -1.481 0.000 0.774 422 S HN 0.305 nan 8.310 nan 0.000 0.510 423 K N 1.493 121.694 120.400 -0.331 0.000 2.229 423 K HA 0.448 5.076 4.320 0.513 0.000 0.247 423 K C -1.292 175.369 176.600 0.102 0.000 1.117 423 K CA -0.332 55.902 56.287 -0.088 0.000 1.036 423 K CB 0.589 33.061 32.500 -0.046 0.000 1.654 423 K HN 0.232 nan 8.250 nan 0.000 0.405 424 L N 1.702 122.978 121.223 0.088 0.000 2.376 424 L HA 0.285 4.933 4.340 0.513 0.000 0.275 424 L C -1.048 175.798 176.870 -0.040 0.000 0.987 424 L CA -0.591 54.328 54.840 0.131 0.000 0.828 424 L CB 1.839 44.049 42.059 0.253 0.000 1.249 424 L HN 0.258 nan 8.230 nan 0.000 0.409 425 Q N 3.336 123.062 119.800 -0.123 0.000 2.314 425 Q HA 0.525 5.173 4.340 0.513 0.000 0.257 425 Q C -1.478 174.150 176.000 -0.621 0.000 0.975 425 Q CA -0.117 55.445 55.803 -0.402 0.000 0.933 425 Q CB 1.125 29.557 28.738 -0.510 0.000 1.195 425 Q HN 0.554 nan 8.270 nan 0.000 0.426 426 V N 5.592 125.163 119.914 -0.572 0.000 2.427 426 V HA 0.450 4.878 4.120 0.513 0.000 0.286 426 V C -0.669 175.060 176.094 -0.609 0.000 1.034 426 V CA -0.584 61.431 62.300 -0.476 0.000 0.893 426 V CB 0.700 32.371 31.823 -0.253 0.000 0.982 426 V HN 0.622 nan 8.190 nan 0.000 0.452 427 F N 2.307 122.134 119.950 -0.205 0.000 2.347 427 F HA 0.354 5.193 4.527 0.521 0.000 0.366 427 F C 0.450 176.101 175.800 -0.249 0.000 1.107 427 F CA -1.171 56.713 58.000 -0.194 0.000 1.058 427 F CB 1.078 39.981 39.000 -0.161 0.000 1.236 427 F HN 0.444 nan 8.300 nan 0.000 0.456 428 D N 3.325 123.700 120.400 -0.041 0.000 2.367 428 D HA 0.229 5.177 4.640 0.513 0.000 0.255 428 D C 0.520 176.682 176.300 -0.229 0.000 1.300 428 D CA 0.288 54.198 54.000 -0.149 0.000 0.959 428 D CB 0.858 41.604 40.800 -0.090 0.000 1.064 428 D HN 0.607 nan 8.370 nan 0.000 0.509 429 A N 4.548 127.049 122.820 -0.532 0.000 2.507 429 A HA 0.119 4.747 4.320 0.513 0.000 0.270 429 A C 1.737 179.010 177.584 -0.519 0.000 1.318 429 A CA -0.338 51.129 52.037 -0.951 0.000 0.924 429 A CB -0.026 17.886 19.000 -1.814 0.000 1.061 429 A HN 0.507 nan 8.150 nan 0.000 0.516 430 R N 0.512 120.841 120.500 -0.284 0.000 2.285 430 R HA -0.083 4.565 4.340 0.513 0.000 0.213 430 R C 0.565 176.812 176.300 -0.090 0.000 1.068 430 R CA 1.182 57.182 56.100 -0.167 0.000 1.004 430 R CB 0.025 30.276 30.300 -0.082 0.000 0.873 430 R HN 0.669 nan 8.270 nan 0.000 0.467 431 D N -0.793 119.586 120.400 -0.035 0.000 2.339 431 D HA -0.050 4.898 4.640 0.513 0.000 0.217 431 D C 0.383 176.749 176.300 0.111 0.000 1.050 431 D CA -0.266 53.767 54.000 0.053 0.000 0.856 431 D CB -0.518 40.337 40.800 0.092 0.000 0.922 431 D HN -0.015 nan 8.370 nan 0.000 0.518 432 C N 1.305 120.657 119.300 0.087 0.000 2.676 432 C HA 0.434 5.202 4.460 0.513 0.000 0.416 432 C C 1.773 176.904 174.990 0.235 0.000 1.299 432 C CA 0.825 59.971 59.018 0.213 0.000 2.048 432 C CB 0.041 27.931 27.740 0.250 0.000 2.713 432 C HN 0.576 nan 8.230 nan 0.000 0.624 433 T N -0.101 114.642 114.554 0.316 0.000 3.080 433 T HA 0.268 4.926 4.350 0.513 0.000 0.280 433 T C 0.194 175.069 174.700 0.291 0.000 0.926 433 T CA 0.559 62.871 62.100 0.353 0.000 0.883 433 T CB -0.172 68.831 68.868 0.225 0.000 1.194 433 T HN 0.929 nan 8.240 nan 0.000 0.541 434 T N -1.852 112.863 114.554 0.269 0.000 2.864 434 T HA 0.789 5.447 4.350 0.513 0.000 0.299 434 T C 1.386 176.182 174.700 0.160 0.000 1.166 434 T CA -0.151 62.066 62.100 0.195 0.000 1.007 434 T CB 1.410 70.413 68.868 0.224 0.000 1.219 434 T HN 0.097 nan 8.240 nan 0.000 0.506 435 A N 0.190 123.077 122.820 0.112 0.000 1.972 435 A HA -0.045 4.583 4.320 0.513 0.000 0.219 435 A C 1.903 179.406 177.584 -0.136 0.000 1.169 435 A CA 1.933 53.979 52.037 0.015 0.000 0.635 435 A CB -1.396 17.671 19.000 0.112 0.000 0.810 435 A HN 0.991 nan 8.150 nan 0.000 0.446 436 H N -0.819 118.307 119.070 0.094 0.000 2.357 436 H HA 0.025 5.102 4.556 0.869 0.000 0.301 436 H C 2.398 177.732 175.328 0.010 0.000 1.082 436 H CA 1.506 57.577 56.048 0.037 0.000 1.342 436 H CB -0.429 29.442 29.762 0.182 0.000 1.389 436 H HN 0.469 nan 8.280 nan 0.000 0.511 437 G N -0.012 108.915 108.800 0.211 0.000 2.432 437 G HA2 -0.252 4.016 3.960 0.513 0.000 0.219 437 G HA3 -0.252 4.016 3.960 0.513 0.000 0.219 437 G C 1.612 176.679 174.900 0.278 0.000 1.135 437 G CA 0.911 46.147 45.100 0.227 0.000 0.767 437 G HN 0.289 nan 8.290 nan 0.000 0.550 438 M N -0.732 118.927 119.600 0.099 0.000 2.132 438 M HA 0.122 4.910 4.480 0.513 0.000 0.263 438 M C 2.244 178.523 176.300 -0.035 0.000 1.065 438 M CA 0.970 56.232 55.300 -0.062 0.000 1.122 438 M CB -0.244 32.109 32.600 -0.411 0.000 1.365 438 M HN 0.309 nan 8.290 nan 0.000 0.411 439 F N 1.087 120.783 119.950 -0.424 0.000 2.171 439 F HA -0.253 4.665 4.527 0.651 0.000 0.300 439 F C 2.064 177.740 175.800 -0.206 0.000 1.090 439 F CA 1.627 59.312 58.000 -0.526 0.000 1.293 439 F CB -0.165 38.109 39.000 -1.210 0.000 1.013 439 F HN 0.170 nan 8.300 nan 0.000 0.486 440 N N -0.279 118.261 118.700 -0.267 0.000 2.084 440 N HA -0.241 4.807 4.740 0.513 0.000 0.190 440 N C 1.760 177.096 175.510 -0.291 0.000 1.030 440 N CA 2.015 54.871 53.050 -0.323 0.000 0.849 440 N CB -0.714 37.659 38.487 -0.189 0.000 1.012 440 N HN 0.440 nan 8.380 nan 0.000 0.423 441 Y N 0.568 120.807 120.300 -0.103 0.000 2.145 441 Y HA -0.067 4.785 4.550 0.504 0.000 0.286 441 Y C 2.261 178.104 175.900 -0.094 0.000 1.145 441 Y CA 1.329 59.390 58.100 -0.065 0.000 1.148 441 Y CB -0.210 38.334 38.460 0.139 0.000 0.981 441 Y HN 0.084 nan 8.280 nan 0.000 0.507 442 I N -1.377 119.270 120.570 0.128 0.000 2.208 442 I HA -0.389 4.089 4.170 0.513 0.000 0.245 442 I C 2.408 178.455 176.117 -0.118 0.000 1.097 442 I CA 1.096 62.403 61.300 0.012 0.000 1.363 442 I CB -0.568 37.424 38.000 -0.013 0.000 1.051 442 I HN 0.339 nan 8.210 nan 0.000 0.413 443 C N 0.802 119.912 119.300 -0.317 0.000 2.413 443 C HA -0.177 4.591 4.460 0.513 0.000 0.276 443 C C 2.657 177.541 174.990 -0.176 0.000 1.236 443 C CA 1.104 59.925 59.018 -0.328 0.000 1.735 443 C CB -1.429 25.980 27.740 -0.550 0.000 2.031 443 C HN 0.556 nan 8.230 nan 0.000 0.474 444 N N -0.342 118.234 118.700 -0.206 0.000 2.166 444 N HA -0.142 4.906 4.740 0.513 0.000 0.186 444 N C 1.428 176.848 175.510 -0.149 0.000 1.019 444 N CA 1.466 54.395 53.050 -0.202 0.000 0.856 444 N CB -0.830 37.465 38.487 -0.320 0.000 0.993 444 N HN 0.781 nan 8.380 nan 0.000 0.426 445 H N 0.324 119.247 119.070 -0.244 0.000 2.293 445 H HA -0.018 4.846 4.556 0.514 0.000 0.300 445 H C 1.883 177.243 175.328 0.054 0.000 1.082 445 H CA 1.576 57.557 56.048 -0.112 0.000 1.308 445 H CB 0.069 29.818 29.762 -0.022 0.000 1.375 445 H HN -0.110 nan 8.280 nan 0.000 0.495 446 V N 1.104 121.166 119.914 0.248 0.000 2.252 446 V HA -0.301 4.127 4.120 0.513 0.000 0.249 446 V C 2.528 178.703 176.094 0.135 0.000 1.056 446 V CA 2.365 64.763 62.300 0.162 0.000 1.022 446 V CB -0.614 31.222 31.823 0.022 0.000 0.641 446 V HN 0.433 nan 8.190 nan 0.000 0.445 447 K N -0.986 119.460 120.400 0.077 0.000 2.032 447 K HA -0.263 4.365 4.320 0.513 0.000 0.209 447 K C 2.258 178.911 176.600 0.088 0.000 1.048 447 K CA 2.157 58.478 56.287 0.057 0.000 0.927 447 K CB -0.427 32.084 32.500 0.018 0.000 0.712 447 K HN 0.527 nan 8.250 nan 0.000 0.441 448 Y N 0.574 120.891 120.300 0.029 0.000 2.128 448 Y HA -0.234 4.623 4.550 0.511 0.000 0.284 448 Y C 1.953 177.918 175.900 0.108 0.000 1.154 448 Y CA 1.901 60.046 58.100 0.076 0.000 1.149 448 Y CB -0.456 38.089 38.460 0.141 0.000 0.976 448 Y HN 0.169 nan 8.280 nan 0.000 0.505 449 A N -0.963 121.939 122.820 0.137 0.000 1.929 449 A HA -0.092 4.536 4.320 0.513 0.000 0.216 449 A C 2.183 179.792 177.584 0.042 0.000 1.176 449 A CA 1.870 53.955 52.037 0.081 0.000 0.628 449 A CB -1.213 17.939 19.000 0.253 0.000 0.816 449 A HN 0.504 nan 8.150 nan 0.000 0.444 450 T N 0.138 114.732 114.554 0.067 0.000 2.708 450 T HA -0.153 4.505 4.350 0.513 0.000 0.266 450 T C 1.071 175.771 174.700 -0.001 0.000 1.037 450 T CA 1.340 63.475 62.100 0.057 0.000 1.146 450 T CB -0.496 68.406 68.868 0.057 0.000 0.865 450 T HN 0.622 nan 8.240 nan 0.000 0.435 451 N N 1.219 119.890 118.700 -0.049 0.000 2.686 451 N HA -0.232 4.816 4.740 0.513 0.000 0.261 451 N C -0.039 175.440 175.510 -0.052 0.000 1.001 451 N CA 0.759 53.757 53.050 -0.086 0.000 0.764 451 N CB -1.421 36.966 38.487 -0.166 0.000 0.898 451 N HN 0.604 nan 8.380 nan 0.000 0.544 452 K N -2.388 117.994 120.400 -0.029 0.000 3.274 452 K HA -0.258 4.370 4.320 0.513 0.000 0.305 452 K C 1.077 177.660 176.600 -0.029 0.000 1.225 452 K CA 1.221 57.492 56.287 -0.026 0.000 0.904 452 K CB -1.627 30.855 32.500 -0.030 0.000 1.227 452 K HN 0.954 nan 8.250 nan 0.000 0.453 453 G N 0.739 109.527 108.800 -0.020 0.000 2.352 453 G HA2 -0.280 3.988 3.960 0.513 0.000 0.204 453 G HA3 -0.280 3.988 3.960 0.513 0.000 0.204 453 G C -0.171 174.714 174.900 -0.025 0.000 1.004 453 G CA 0.049 45.138 45.100 -0.018 0.000 0.648 453 G HN 0.404 nan 8.290 nan 0.000 0.491 454 N N 1.706 120.375 118.700 -0.050 0.000 2.807 454 N HA 0.452 5.499 4.740 0.513 0.000 0.259 454 N C 0.666 176.133 175.510 -0.072 0.000 1.149 454 N CA -0.489 52.510 53.050 -0.084 0.000 1.042 454 N CB -0.159 38.276 38.487 -0.086 0.000 1.367 454 N HN 0.363 nan 8.380 nan 0.000 0.516 455 L N 2.109 123.313 121.223 -0.032 0.000 2.506 455 L HA 0.155 4.803 4.340 0.513 0.000 0.281 455 L C 0.600 177.551 176.870 0.136 0.000 1.228 455 L CA 0.259 55.149 54.840 0.083 0.000 0.850 455 L CB 0.299 42.508 42.059 0.249 0.000 1.110 455 L HN 0.412 nan 8.230 nan 0.000 0.496 456 R N 1.243 121.841 120.500 0.163 0.000 2.538 456 R HA 0.324 4.972 4.340 0.513 0.000 0.292 456 R C -0.887 175.561 176.300 0.248 0.000 1.008 456 R CA -0.636 55.580 56.100 0.194 0.000 0.896 456 R CB 2.087 32.354 30.300 -0.055 0.000 1.187 456 R HN 0.572 nan 8.270 nan 0.000 0.440 457 S N 1.518 117.383 115.700 0.275 0.000 2.549 457 S HA 0.424 5.202 4.470 0.513 0.000 0.286 457 S C -0.203 174.455 174.600 0.096 0.000 1.314 457 S CA -0.030 58.238 58.200 0.113 0.000 1.062 457 S CB 1.054 64.307 63.200 0.087 0.000 0.865 457 S HN 0.694 nan 8.310 nan 0.000 0.498 458 A N 2.641 125.468 122.820 0.013 0.000 2.610 458 A HA 0.824 5.452 4.320 0.513 0.000 0.291 458 A C -1.317 176.244 177.584 -0.038 0.000 1.086 458 A CA -0.672 51.307 52.037 -0.096 0.000 0.677 458 A CB 1.187 20.114 19.000 -0.122 0.000 1.278 458 A HN 0.809 nan 8.150 nan 0.000 0.414 459 I N 0.327 120.858 120.570 -0.065 0.000 2.692 459 I HA 0.623 5.101 4.170 0.513 0.000 0.293 459 I C -1.265 174.926 176.117 0.123 0.000 1.200 459 I CA -0.054 61.344 61.300 0.163 0.000 1.036 459 I CB 2.368 40.434 38.000 0.111 0.000 1.258 459 I HN 0.605 nan 8.210 nan 0.000 0.421 460 T N 7.869 122.564 114.554 0.236 0.000 2.792 460 T HA 0.577 5.235 4.350 0.513 0.000 0.280 460 T C -0.357 174.161 174.700 -0.303 0.000 0.990 460 T CA -0.277 61.830 62.100 0.012 0.000 0.960 460 T CB 0.988 69.903 68.868 0.079 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.197 124.493 120.570 -0.457 0.000 2.354 461 I HA 0.397 4.875 4.170 0.513 0.000 0.286 461 I C -0.419 175.332 176.117 -0.611 0.000 1.007 461 I CA -0.667 60.364 61.300 -0.447 0.000 1.167 461 I CB 0.645 38.385 38.000 -0.433 0.000 1.320 461 I HN 0.452 nan 8.210 nan 0.000 0.458 462 F N 6.626 126.486 119.950 -0.150 0.000 2.352 462 F HA 0.431 5.273 4.527 0.526 0.000 0.304 462 F C -1.811 173.837 175.800 -0.253 0.000 1.215 462 F CA -2.181 55.630 58.000 -0.315 0.000 1.121 462 F CB -0.276 38.536 39.000 -0.312 0.000 1.329 462 F HN 0.221 nan 8.300 nan 0.000 0.528 463 P HA -0.008 nan 4.420 nan 0.000 0.267 463 P C -1.114 176.157 177.300 -0.048 0.000 1.201 463 P CA -0.122 62.836 63.100 -0.237 0.000 0.775 463 P CB 0.221 31.652 31.700 -0.448 0.000 0.854 464 Q N 2.064 121.773 119.800 -0.151 0.000 2.368 464 Q HA 0.248 4.896 4.340 0.513 0.000 0.237 464 Q C 0.096 175.973 176.000 -0.204 0.000 0.987 464 Q CA -0.713 54.793 55.803 -0.496 0.000 0.896 464 Q CB 0.865 29.076 28.738 -0.879 0.000 1.241 464 Q HN 0.298 nan 8.270 nan 0.000 0.485 465 R N 0.054 120.422 120.500 -0.219 0.000 2.694 465 R HA 0.055 4.703 4.340 0.513 0.000 0.268 465 R C 0.186 176.422 176.300 -0.105 0.000 1.061 465 R CA 1.041 57.089 56.100 -0.087 0.000 1.133 465 R CB 0.556 30.804 30.300 -0.087 0.000 1.020 465 R HN 1.015 nan 8.270 nan 0.000 0.475 466 T N -1.483 113.029 114.554 -0.070 0.000 3.400 466 T HA 0.037 4.695 4.350 0.513 0.000 0.228 466 T C 0.585 175.225 174.700 -0.101 0.000 0.992 466 T CA 0.244 62.284 62.100 -0.101 0.000 1.222 466 T CB -0.122 68.661 68.868 -0.142 0.000 1.236 466 T HN 0.729 nan 8.240 nan 0.000 0.357 467 D N 0.471 120.792 120.400 -0.131 0.000 2.479 467 D HA 0.431 5.379 4.640 0.513 0.000 0.218 467 D C 1.523 177.819 176.300 -0.007 0.000 1.177 467 D CA 0.326 54.277 54.000 -0.083 0.000 0.830 467 D CB -0.024 40.697 40.800 -0.132 0.000 1.014 467 D HN 0.807 nan 8.370 nan 0.000 0.503 468 G N 0.922 109.729 108.800 0.011 0.000 2.245 468 G HA2 -0.401 3.867 3.960 0.513 0.000 0.264 468 G HA3 -0.401 3.867 3.960 0.513 0.000 0.264 468 G C 1.059 176.020 174.900 0.102 0.000 0.985 468 G CA 0.583 45.710 45.100 0.045 0.000 0.625 468 G HN 0.440 nan 8.290 nan 0.000 0.536 469 K N -0.280 120.243 120.400 0.205 0.000 2.358 469 K HA 0.214 4.842 4.320 0.513 0.000 0.197 469 K C 0.360 177.157 176.600 0.329 0.000 1.025 469 K CA 0.269 56.721 56.287 0.274 0.000 1.104 469 K CB 0.338 33.003 32.500 0.274 0.000 0.855 469 K HN 0.512 nan 8.250 nan 0.000 0.531 470 H N 0.179 119.242 119.070 -0.012 0.000 2.562 470 H HA 0.222 5.087 4.556 0.514 0.000 0.249 470 H C -1.087 174.205 175.328 -0.060 0.000 1.195 470 H CA -1.134 54.884 56.048 -0.050 0.000 0.938 470 H CB -0.116 29.644 29.762 -0.004 0.000 1.891 470 H HN -0.029 nan 8.280 nan 0.000 0.595 471 D N 0.373 120.811 120.400 0.063 0.000 2.345 471 D HA 0.110 5.058 4.640 0.513 0.000 0.247 471 D C 0.064 176.348 176.300 -0.026 0.000 1.108 471 D CA 0.117 54.162 54.000 0.074 0.000 0.894 471 D CB 0.670 41.502 40.800 0.055 0.000 1.203 471 D HN 0.064 nan 8.370 nan 0.000 0.430 472 F N 2.010 121.981 119.950 0.036 0.000 2.385 472 F HA 0.475 5.305 4.527 0.504 0.000 0.336 472 F C 0.957 176.774 175.800 0.028 0.000 1.100 472 F CA -0.235 57.771 58.000 0.010 0.000 1.116 472 F CB 0.918 39.936 39.000 0.031 0.000 1.166 472 F HN -0.121 nan 8.300 nan 0.000 0.511 473 R N 1.446 122.039 120.500 0.154 0.000 2.594 473 R HA 0.482 5.130 4.340 0.513 0.000 0.265 473 R C -1.987 174.436 176.300 0.205 0.000 1.070 473 R CA -0.857 55.341 56.100 0.164 0.000 0.909 473 R CB 1.828 32.212 30.300 0.139 0.000 1.243 473 R HN 0.373 nan 8.270 nan 0.000 0.455 474 V N 2.392 122.418 119.914 0.186 0.000 2.370 474 V HA 0.216 4.644 4.120 0.513 0.000 0.283 474 V C 0.265 176.536 176.094 0.296 0.000 1.023 474 V CA -0.501 61.913 62.300 0.191 0.000 0.857 474 V CB 1.422 33.295 31.823 0.083 0.000 0.985 474 V HN 0.746 nan 8.190 nan 0.000 0.443 475 W N 2.133 123.483 121.300 0.083 0.000 2.467 475 W HA 0.036 5.019 4.660 0.540 0.000 0.275 475 W C 1.005 177.584 176.519 0.101 0.000 1.239 475 W CA -0.280 57.199 57.345 0.222 0.000 1.266 475 W CB -0.580 29.144 29.460 0.439 0.000 1.112 475 W HN 0.535 nan 8.180 nan 0.000 0.576 476 N N 0.042 118.800 118.700 0.096 0.000 2.479 476 N HA 0.008 5.055 4.740 0.513 0.000 0.257 476 N C 1.376 176.714 175.510 -0.287 0.000 1.232 476 N CA 0.850 53.629 53.050 -0.452 0.000 0.920 476 N CB 0.709 39.021 38.487 -0.292 0.000 1.105 476 N HN -0.089 nan 8.380 nan 0.000 0.444 477 S N 1.077 116.568 115.700 -0.348 0.000 2.387 477 S HA -0.085 4.693 4.470 0.513 0.000 0.226 477 S C 0.339 174.823 174.600 -0.194 0.000 1.026 477 S CA 0.792 58.878 58.200 -0.190 0.000 0.972 477 S CB -0.010 63.117 63.200 -0.121 0.000 0.814 477 S HN 0.672 nan 8.310 nan 0.000 0.477 478 Q N -0.734 118.929 119.800 -0.229 0.000 2.451 478 Q HA 0.532 5.180 4.340 0.513 0.000 0.281 478 Q C 0.399 176.240 176.000 -0.266 0.000 1.099 478 Q CA -0.592 55.067 55.803 -0.240 0.000 0.806 478 Q CB 1.934 30.563 28.738 -0.182 0.000 1.419 478 Q HN 0.119 nan 8.270 nan 0.000 0.427 479 L N 0.400 121.458 121.223 -0.275 0.000 2.046 479 L HA 0.022 4.670 4.340 0.513 0.000 0.208 479 L C 0.547 177.243 176.870 -0.289 0.000 1.077 479 L CA 1.286 55.980 54.840 -0.244 0.000 0.747 479 L CB 0.009 41.917 42.059 -0.252 0.000 0.896 479 L HN 0.484 nan 8.230 nan 0.000 0.432 480 I N -0.121 120.182 120.570 -0.446 0.000 2.406 480 I HA 0.379 4.857 4.170 0.513 0.000 0.290 480 I C -0.461 175.075 176.117 -0.968 0.000 0.999 480 I CA -0.426 60.458 61.300 -0.694 0.000 1.124 480 I CB 1.648 39.124 38.000 -0.872 0.000 1.289 480 I HN 0.099 nan 8.210 nan 0.000 0.441 481 R N 4.696 124.777 120.500 -0.699 0.000 2.604 481 R HA 0.352 5.000 4.340 0.513 0.000 0.261 481 R C -1.667 174.467 176.300 -0.277 0.000 1.080 481 R CA -0.995 54.814 56.100 -0.485 0.000 0.917 481 R CB 2.159 32.347 30.300 -0.187 0.000 1.252 481 R HN 0.438 nan 8.270 nan 0.000 0.456 482 Y N 0.767 121.133 120.300 0.111 0.000 2.336 482 Y HA 0.359 5.217 4.550 0.513 0.000 0.331 482 Y C 1.128 177.127 175.900 0.164 0.000 1.211 482 Y CA -0.491 57.723 58.100 0.191 0.000 1.346 482 Y CB 0.818 39.455 38.460 0.295 0.000 1.271 482 Y HN 0.602 nan 8.280 nan 0.000 0.538 483 A N 1.581 124.594 122.820 0.322 0.000 2.313 483 A HA 0.647 5.275 4.320 0.513 0.000 0.261 483 A C 0.357 177.874 177.584 -0.112 0.000 1.090 483 A CA 0.070 52.151 52.037 0.073 0.000 0.807 483 A CB 0.040 19.094 19.000 0.091 0.000 1.055 483 A HN 0.888 nan 8.150 nan 0.000 0.492 484 G N -0.047 108.558 108.800 -0.326 0.000 2.644 484 G HA2 0.573 4.840 3.960 0.513 0.000 0.300 484 G HA3 0.573 4.840 3.960 0.513 0.000 0.300 484 G C -1.338 173.322 174.900 -0.400 0.000 1.395 484 G CA -0.228 44.712 45.100 -0.268 0.000 0.964 484 G HN 0.505 nan 8.290 nan 0.000 0.511 485 Y N 0.937 121.269 120.300 0.053 0.000 2.341 485 Y HA 0.451 5.308 4.550 0.511 0.000 0.338 485 Y C 0.562 176.468 175.900 0.010 0.000 0.965 485 Y CA -1.100 57.021 58.100 0.036 0.000 1.108 485 Y CB 2.256 40.735 38.460 0.032 0.000 1.180 485 Y HN 0.258 nan 8.280 nan 0.000 0.458 486 K N 4.106 124.590 120.400 0.141 0.000 2.292 486 K HA 0.194 4.822 4.320 0.513 0.000 0.290 486 K C -0.328 176.316 176.600 0.073 0.000 1.083 486 K CA -0.226 56.109 56.287 0.080 0.000 0.918 486 K CB 0.544 33.074 32.500 0.050 0.000 1.089 486 K HN 0.740 nan 8.250 nan 0.000 0.473 487 Q N 2.467 122.300 119.800 0.056 0.000 2.318 487 Q HA 0.087 4.735 4.340 0.513 0.000 0.222 487 Q C -1.612 174.398 176.000 0.016 0.000 1.003 487 Q CA -1.858 53.963 55.803 0.030 0.000 0.936 487 Q CB 0.396 29.144 28.738 0.018 0.000 1.204 487 Q HN 0.307 nan 8.270 nan 0.000 0.524 488 P HA -0.162 nan 4.420 nan 0.000 0.217 488 P C 0.497 177.798 177.300 0.002 0.000 1.150 488 P CA 1.100 64.201 63.100 0.002 0.000 0.832 488 P CB 0.141 31.838 31.700 -0.005 0.000 0.787 489 D N -0.898 119.503 120.400 0.002 0.000 2.417 489 D HA -0.118 4.830 4.640 0.513 0.000 0.225 489 D C 1.613 177.916 176.300 0.005 0.000 0.983 489 D CA 1.514 55.516 54.000 0.002 0.000 0.949 489 D CB -0.926 39.875 40.800 0.001 0.000 0.879 489 D HN 0.189 nan 8.370 nan 0.000 0.520 490 G N -0.573 108.232 108.800 0.008 0.000 2.245 490 G HA2 -0.341 3.927 3.960 0.513 0.000 0.264 490 G HA3 -0.341 3.927 3.960 0.513 0.000 0.264 490 G C 0.605 175.512 174.900 0.012 0.000 0.985 490 G CA 1.072 46.178 45.100 0.010 0.000 0.625 490 G HN 0.719 nan 8.290 nan 0.000 0.536 491 S N -0.734 114.973 115.700 0.011 0.000 2.652 491 S HA 0.710 5.488 4.470 0.513 0.000 0.267 491 S C 0.025 174.634 174.600 0.014 0.000 1.201 491 S CA 0.570 58.776 58.200 0.009 0.000 0.996 491 S CB 1.745 64.949 63.200 0.006 0.000 1.054 491 S HN 0.625 nan 8.310 nan 0.000 0.561 492 T N 1.459 116.016 114.554 0.005 0.000 2.812 492 T HA 0.498 5.156 4.350 0.513 0.000 0.282 492 T C -1.061 173.637 174.700 -0.003 0.000 0.990 492 T CA -0.479 61.625 62.100 0.007 0.000 0.960 492 T CB 1.058 69.918 68.868 -0.013 0.000 0.948 492 T HN 0.566 nan 8.240 nan 0.000 0.438 493 L N 4.136 125.392 121.223 0.056 0.000 2.257 493 L HA 0.735 5.383 4.340 0.513 0.000 0.290 493 L C 0.641 177.571 176.870 0.099 0.000 1.044 493 L CA 1.114 56.001 54.840 0.078 0.000 0.810 493 L CB -0.354 41.785 42.059 0.134 0.000 1.193 493 L HN 0.972 nan 8.230 nan 0.000 0.425 494 G N 4.055 112.814 108.800 -0.070 0.000 2.475 494 G HA2 -0.203 4.065 3.960 0.513 0.000 0.223 494 G HA3 -0.203 4.065 3.960 0.513 0.000 0.223 494 G C -0.764 173.857 174.900 -0.465 0.000 1.201 494 G CA -0.048 44.966 45.100 -0.143 0.000 0.962 494 G HN 0.784 nan 8.290 nan 0.000 0.586 495 D N 1.896 122.202 120.400 -0.157 0.000 2.411 495 D HA 0.478 5.426 4.640 0.513 0.000 0.225 495 D C -0.980 175.307 176.300 -0.021 0.000 1.156 495 D CA -1.633 52.316 54.000 -0.085 0.000 0.874 495 D CB 1.252 42.346 40.800 0.489 0.000 1.034 495 D HN -0.024 nan 8.370 nan 0.000 0.502 496 P HA -0.190 nan 4.420 nan 0.000 0.217 496 P C 1.038 178.363 177.300 0.043 0.000 1.148 496 P CA 1.252 64.340 63.100 -0.020 0.000 0.834 496 P CB 0.253 31.936 31.700 -0.028 0.000 0.783 497 A N -0.690 122.184 122.820 0.089 0.000 2.019 497 A HA -0.162 4.466 4.320 0.513 0.000 0.219 497 A C 1.736 179.392 177.584 0.120 0.000 1.164 497 A CA 1.539 53.645 52.037 0.115 0.000 0.644 497 A CB -0.906 18.187 19.000 0.154 0.000 0.805 497 A HN 0.191 nan 8.150 nan 0.000 0.449 498 N N -0.352 118.419 118.700 0.118 0.000 2.214 498 N HA 0.129 5.177 4.740 0.513 0.000 0.214 498 N C 1.211 176.771 175.510 0.083 0.000 1.132 498 N CA 0.326 53.455 53.050 0.131 0.000 0.856 498 N CB 0.547 39.123 38.487 0.148 0.000 1.020 498 N HN 0.218 nan 8.380 nan 0.000 0.509 499 V N 1.487 121.423 119.914 0.036 0.000 2.231 499 V HA -0.320 4.108 4.120 0.513 0.000 0.248 499 V C 2.683 178.766 176.094 -0.019 0.000 1.054 499 V CA 2.031 64.323 62.300 -0.013 0.000 1.015 499 V CB -0.551 31.274 31.823 0.004 0.000 0.638 499 V HN 0.393 nan 8.190 nan 0.000 0.444 500 Q N -0.988 118.816 119.800 0.006 0.000 2.135 500 Q HA -0.263 4.385 4.340 0.513 0.000 0.204 500 Q C 2.137 178.040 176.000 -0.161 0.000 0.981 500 Q CA 2.281 58.048 55.803 -0.060 0.000 0.856 500 Q CB -0.256 28.473 28.738 -0.015 0.000 0.902 500 Q HN 0.620 nan 8.270 nan 0.000 0.425 501 F N 1.081 120.889 119.950 -0.236 0.000 2.084 501 F HA -0.120 4.711 4.527 0.506 0.000 0.296 501 F C 2.113 177.802 175.800 -0.185 0.000 1.111 501 F CA 1.970 59.799 58.000 -0.285 0.000 1.224 501 F CB -0.668 38.258 39.000 -0.122 0.000 0.991 501 F HN 0.008 nan 8.300 nan 0.000 0.471 502 T N 0.101 114.584 114.554 -0.119 0.000 2.869 502 T HA -0.215 4.443 4.350 0.513 0.000 0.270 502 T C 1.682 176.303 174.700 -0.132 0.000 1.082 502 T CA 1.799 63.794 62.100 -0.174 0.000 1.123 502 T CB -0.358 68.375 68.868 -0.226 0.000 0.856 502 T HN 0.450 nan 8.240 nan 0.000 0.499 503 E N 0.348 120.457 120.200 -0.152 0.000 2.122 503 E HA 0.097 4.755 4.350 0.513 0.000 0.190 503 E C 2.097 178.608 176.600 -0.148 0.000 0.977 503 E CA 0.500 56.842 56.400 -0.097 0.000 0.820 503 E CB -0.068 29.583 29.700 -0.082 0.000 0.770 503 E HN 0.478 nan 8.360 nan 0.000 0.462 504 I N 0.812 121.219 120.570 -0.271 0.000 2.614 504 I HA -0.248 4.230 4.170 0.513 0.000 0.258 504 I C 2.048 178.016 176.117 -0.247 0.000 1.189 504 I CA 0.382 61.535 61.300 -0.245 0.000 1.462 504 I CB -0.254 37.565 38.000 -0.302 0.000 1.092 504 I HN 0.238 nan 8.210 nan 0.000 0.442 505 C N 0.608 119.703 119.300 -0.342 0.000 2.475 505 C HA 0.008 4.776 4.460 0.513 0.000 0.279 505 C C 2.695 177.695 174.990 0.017 0.000 1.322 505 C CA 0.298 59.165 59.018 -0.250 0.000 1.734 505 C CB -0.519 26.989 27.740 -0.386 0.000 2.005 505 C HN 0.428 nan 8.230 nan 0.000 0.495 506 I N 0.645 121.249 120.570 0.058 0.000 2.233 506 I HA -0.221 4.256 4.170 0.513 0.000 0.243 506 I C 2.736 178.855 176.117 0.004 0.000 1.093 506 I CA 1.379 62.730 61.300 0.085 0.000 1.380 506 I CB -0.736 37.315 38.000 0.084 0.000 1.067 506 I HN 0.389 nan 8.210 nan 0.000 0.413 507 Q N 0.675 120.452 119.800 -0.039 0.000 2.376 507 Q HA -0.243 4.405 4.340 0.513 0.000 0.211 507 Q C 1.608 177.567 176.000 -0.070 0.000 0.986 507 Q CA 1.325 57.087 55.803 -0.068 0.000 0.886 507 Q CB 0.173 28.856 28.738 -0.092 0.000 0.927 507 Q HN 0.473 nan 8.270 nan 0.000 0.457 508 Q N -1.869 117.902 119.800 -0.048 0.000 2.217 508 Q HA 0.188 4.836 4.340 0.513 0.000 0.217 508 Q C 0.795 176.776 176.000 -0.032 0.000 0.844 508 Q CA 0.769 56.548 55.803 -0.040 0.000 0.957 508 Q CB 1.761 30.469 28.738 -0.050 0.000 1.127 508 Q HN 0.543 nan 8.270 nan 0.000 0.503 509 G N -0.199 108.600 108.800 -0.002 0.000 2.428 509 G HA2 -0.209 4.059 3.960 0.513 0.000 0.199 509 G HA3 -0.209 4.059 3.960 0.513 0.000 0.199 509 G C -0.277 174.671 174.900 0.080 0.000 1.005 509 G CA -0.343 44.764 45.100 0.011 0.000 0.671 509 G HN 0.232 nan 8.290 nan 0.000 0.485 510 W N 3.468 124.709 121.300 -0.097 0.000 2.477 510 W HA 0.415 5.379 4.660 0.506 0.000 0.339 510 W C 0.509 177.008 176.519 -0.034 0.000 1.195 510 W CA 0.465 57.767 57.345 -0.070 0.000 1.324 510 W CB 0.438 29.856 29.460 -0.070 0.000 1.170 510 W HN 0.112 nan 8.180 nan 0.000 0.570 511 K N 6.100 126.206 120.400 -0.489 0.000 2.291 511 K HA 0.466 5.094 4.320 0.513 0.000 0.242 511 K C 0.082 176.072 176.600 -1.016 0.000 1.098 511 K CA -0.479 55.492 56.287 -0.526 0.000 1.036 511 K CB 0.081 32.399 32.500 -0.303 0.000 1.655 511 K HN 0.455 nan 8.250 nan 0.000 0.432 512 A N 3.051 125.235 122.820 -1.059 0.000 2.522 512 A HA 0.126 4.754 4.320 0.513 0.000 0.256 512 A C -1.639 175.568 177.584 -0.630 0.000 1.086 512 A CA -0.847 50.480 52.037 -1.184 0.000 0.763 512 A CB -0.042 18.754 19.000 -0.339 0.000 1.024 512 A HN 0.428 nan 8.150 nan 0.000 0.502 513 P HA 0.026 nan 4.420 nan 0.000 0.247 513 P C 0.285 177.441 177.300 -0.240 0.000 1.225 513 P CA -0.160 62.795 63.100 -0.242 0.000 0.768 513 P CB 0.027 31.677 31.700 -0.084 0.000 1.020 514 R N -0.543 119.696 120.500 -0.436 0.000 3.211 514 R HA -0.164 4.484 4.340 0.513 0.000 0.240 514 R C 0.789 176.870 176.300 -0.365 0.000 0.915 514 R CA 0.530 56.159 56.100 -0.786 0.000 0.621 514 R CB -1.777 28.129 30.300 -0.657 0.000 1.008 514 R HN 0.327 nan 8.270 nan 0.000 0.471 515 G N -0.888 107.868 108.800 -0.073 0.000 2.671 515 G HA2 0.302 4.569 3.960 0.513 0.000 0.275 515 G HA3 0.302 4.569 3.960 0.513 0.000 0.275 515 G C 0.376 175.377 174.900 0.168 0.000 1.368 515 G CA -0.419 44.719 45.100 0.064 0.000 1.044 515 G HN 0.283 nan 8.290 nan 0.000 0.543 516 R N -1.615 118.978 120.500 0.155 0.000 2.265 516 R HA 0.241 4.889 4.340 0.513 0.000 0.194 516 R C -0.308 175.872 176.300 -0.199 0.000 0.931 516 R CA 0.264 56.378 56.100 0.024 0.000 1.032 516 R CB 0.086 30.387 30.300 0.003 0.000 0.980 516 R HN 0.341 nan 8.270 nan 0.000 0.497 517 F N 1.365 121.365 119.950 0.083 0.000 2.566 517 F HA 0.277 5.111 4.527 0.511 0.000 0.352 517 F C -1.199 174.679 175.800 0.129 0.000 1.534 517 F CA -1.133 56.734 58.000 -0.222 0.000 1.097 517 F CB 0.913 39.530 39.000 -0.639 0.000 1.488 517 F HN -0.196 nan 8.300 nan 0.000 0.562 518 D N 1.656 122.356 120.400 0.500 0.000 2.295 518 D HA 0.174 5.122 4.640 0.513 0.000 0.248 518 D C 0.267 176.917 176.300 0.583 0.000 1.154 518 D CA -0.118 54.205 54.000 0.538 0.000 0.857 518 D CB 2.486 43.654 40.800 0.613 0.000 1.117 518 D HN -0.047 nan 8.370 nan 0.000 0.468 519 V N 3.953 124.147 119.914 0.465 0.000 2.434 519 V HA -0.068 4.360 4.120 0.513 0.000 0.281 519 V C 1.196 177.369 176.094 0.131 0.000 1.005 519 V CA -0.094 62.355 62.300 0.248 0.000 1.089 519 V CB -0.367 31.547 31.823 0.152 0.000 0.978 519 V HN 0.391 nan 8.190 nan 0.000 0.474 520 L N 8.776 129.983 121.223 -0.028 0.000 2.503 520 L HA 0.153 4.801 4.340 0.513 0.000 0.287 520 L C -1.621 175.038 176.870 -0.351 0.000 1.252 520 L CA -0.795 53.844 54.840 -0.334 0.000 0.835 520 L CB 0.477 42.458 42.059 -0.130 0.000 1.099 520 L HN 0.472 nan 8.230 nan 0.000 0.516 521 P HA 0.221 nan 4.420 nan 0.000 0.286 521 P C -0.937 176.280 177.300 -0.138 0.000 1.261 521 P CA -0.611 62.255 63.100 -0.390 0.000 0.821 521 P CB 1.112 32.403 31.700 -0.682 0.000 1.013 522 L N 2.694 123.920 121.223 0.005 0.000 2.456 522 L HA 0.205 4.853 4.340 0.513 0.000 0.272 522 L C 0.888 177.822 176.870 0.108 0.000 1.189 522 L CA -0.084 54.824 54.840 0.113 0.000 0.846 522 L CB 0.069 42.241 42.059 0.188 0.000 1.111 522 L HN 0.298 nan 8.230 nan 0.000 0.475 523 L N 5.435 126.748 121.223 0.149 0.000 2.384 523 L HA 0.424 5.072 4.340 0.513 0.000 0.261 523 L C -0.784 176.058 176.870 -0.047 0.000 1.024 523 L CA -0.392 54.443 54.840 -0.008 0.000 0.899 523 L CB 0.755 42.828 42.059 0.023 0.000 1.243 523 L HN 0.518 nan 8.230 nan 0.000 0.449 524 L N 3.547 124.762 121.223 -0.013 0.000 2.292 524 L HA 0.437 5.085 4.340 0.513 0.000 0.284 524 L C -0.033 176.737 176.870 -0.167 0.000 1.065 524 L CA -0.198 54.616 54.840 -0.043 0.000 0.806 524 L CB 1.516 43.564 42.059 -0.018 0.000 1.175 524 L HN 0.537 nan 8.230 nan 0.000 0.431 525 Q N 3.025 122.734 119.800 -0.151 0.000 2.341 525 Q HA 0.692 5.340 4.340 0.513 0.000 0.268 525 Q C -1.425 174.420 176.000 -0.260 0.000 1.013 525 Q CA -0.604 55.067 55.803 -0.220 0.000 0.798 525 Q CB 2.022 30.704 28.738 -0.093 0.000 1.253 525 Q HN 0.784 nan 8.270 nan 0.000 0.457 526 A N 3.951 126.554 122.820 -0.362 0.000 2.350 526 A HA 0.373 5.001 4.320 0.513 0.000 0.324 526 A C 0.153 177.266 177.584 -0.785 0.000 1.118 526 A CA -0.428 51.185 52.037 -0.706 0.000 0.783 526 A CB 0.821 19.624 19.000 -0.327 0.000 1.236 526 A HN 1.145 nan 8.150 nan 0.000 0.457 527 N N 0.454 118.327 118.700 -1.379 0.000 2.678 527 N HA -0.296 4.752 4.740 0.513 0.000 0.249 527 N C 1.074 176.370 175.510 -0.358 0.000 1.119 527 N CA 1.430 54.095 53.050 -0.642 0.000 0.718 527 N CB -0.499 37.807 38.487 -0.302 0.000 1.060 527 N HN 2.096 nan 8.380 nan 0.000 0.552 528 G N -1.641 106.956 108.800 -0.339 0.000 2.241 528 G HA2 -0.313 3.955 3.960 0.513 0.000 0.244 528 G HA3 -0.313 3.955 3.960 0.513 0.000 0.244 528 G C 0.283 175.091 174.900 -0.155 0.000 0.998 528 G CA 0.321 45.304 45.100 -0.195 0.000 0.621 528 G HN 0.506 nan 8.290 nan 0.000 0.519 529 N N 1.560 120.138 118.700 -0.203 0.000 2.207 529 N HA 0.239 5.287 4.740 0.513 0.000 0.223 529 N C -0.096 175.300 175.510 -0.190 0.000 1.339 529 N CA 0.378 53.348 53.050 -0.134 0.000 0.889 529 N CB 0.102 38.510 38.487 -0.131 0.000 1.128 529 N HN 0.298 nan 8.380 nan 0.000 0.456 530 D N 0.722 121.054 120.400 -0.115 0.000 2.341 530 D HA 0.206 5.154 4.640 0.513 0.000 0.245 530 D C -1.880 174.188 176.300 -0.387 0.000 1.106 530 D CA -0.794 53.067 54.000 -0.232 0.000 0.905 530 D CB 0.130 40.909 40.800 -0.034 0.000 1.202 530 D HN 0.281 nan 8.370 nan 0.000 0.426 531 P HA 0.100 nan 4.420 nan 0.000 0.272 531 P C -0.674 176.383 177.300 -0.405 0.000 1.223 531 P CA -0.160 62.549 63.100 -0.652 0.000 0.784 531 P CB 1.143 32.066 31.700 -1.296 0.000 0.923 532 E N 0.840 120.861 120.200 -0.297 0.000 2.299 532 E HA 0.516 5.174 4.350 0.513 0.000 0.265 532 E C -0.535 175.807 176.600 -0.430 0.000 0.911 532 E CA -1.051 55.149 56.400 -0.333 0.000 0.789 532 E CB 1.657 31.164 29.700 -0.321 0.000 1.246 532 E HN 0.360 nan 8.360 nan 0.000 0.427 533 L N 1.672 122.522 121.223 -0.622 0.000 2.344 533 L HA 0.567 5.215 4.340 0.513 0.000 0.272 533 L C -1.041 175.193 176.870 -1.060 0.000 1.035 533 L CA -0.465 54.036 54.840 -0.564 0.000 0.807 533 L CB 0.600 42.456 42.059 -0.338 0.000 1.237 533 L HN 0.460 nan 8.230 nan 0.000 0.442 534 F N 0.244 119.998 119.950 -0.327 0.000 2.641 534 F HA 0.331 4.554 4.527 -0.507 0.000 0.308 534 F C -0.487 175.109 175.800 -0.340 0.000 1.105 534 F CA -0.793 56.883 58.000 -0.540 0.000 0.964 534 F CB 1.839 40.229 39.000 -1.017 0.000 1.294 534 F HN 0.208 nan 8.300 nan 0.000 0.442 535 Q N 3.136 122.870 119.800 -0.109 0.000 2.425 535 Q HA 0.508 5.156 4.340 0.513 0.000 0.254 535 Q C -0.735 175.382 176.000 0.195 0.000 1.032 535 Q CA -0.278 55.561 55.803 0.060 0.000 0.798 535 Q CB 0.660 29.463 28.738 0.109 0.000 1.210 535 Q HN 0.595 nan 8.270 nan 0.000 0.491 536 I N 5.874 126.610 120.570 0.278 0.000 2.989 536 I HA -0.096 4.381 4.170 0.513 0.000 0.311 536 I C -1.748 174.509 176.117 0.233 0.000 1.221 536 I CA -0.866 60.632 61.300 0.330 0.000 1.449 536 I CB 0.226 38.324 38.000 0.163 0.000 1.325 536 I HN 0.516 nan 8.210 nan 0.000 0.557 537 P HA 0.007 nan 4.420 nan 0.000 0.258 537 P C -1.931 175.434 177.300 0.110 0.000 1.187 537 P CA -0.713 62.482 63.100 0.158 0.000 0.767 537 P CB 0.235 32.010 31.700 0.124 0.000 0.770 538 P HA -0.252 nan 4.420 nan 0.000 0.217 538 P C 1.360 178.702 177.300 0.070 0.000 1.151 538 P CA 1.467 64.623 63.100 0.092 0.000 0.849 538 P CB -0.190 31.566 31.700 0.093 0.000 0.787 539 E N -0.418 119.819 120.200 0.062 0.000 2.409 539 E HA -0.110 4.548 4.350 0.513 0.000 0.198 539 E C 1.661 178.284 176.600 0.037 0.000 1.024 539 E CA 0.921 57.347 56.400 0.045 0.000 0.861 539 E CB -0.950 28.773 29.700 0.039 0.000 0.788 539 E HN 0.336 nan 8.360 nan 0.000 0.521 540 L N 0.760 122.008 121.223 0.042 0.000 2.416 540 L HA 0.106 4.754 4.340 0.513 0.000 0.216 540 L C 0.742 177.630 176.870 0.031 0.000 1.098 540 L CA 0.009 54.867 54.840 0.030 0.000 0.840 540 L CB 0.523 42.594 42.059 0.020 0.000 0.981 540 L HN -0.117 nan 8.230 nan 0.000 0.462 541 V N 2.734 122.672 119.914 0.039 0.000 2.313 541 V HA 0.070 4.498 4.120 0.513 0.000 0.252 541 V C 0.114 176.240 176.094 0.053 0.000 1.112 541 V CA -0.438 61.884 62.300 0.036 0.000 0.984 541 V CB 0.576 32.420 31.823 0.035 0.000 1.157 541 V HN 0.087 nan 8.190 nan 0.000 0.493 542 L N 5.534 126.789 121.223 0.053 0.000 2.418 542 L HA 0.401 5.049 4.340 0.513 0.000 0.274 542 L C 0.173 177.078 176.870 0.058 0.000 1.135 542 L CA 0.744 55.608 54.840 0.041 0.000 0.870 542 L CB 0.139 42.215 42.059 0.028 0.000 1.154 542 L HN 0.623 nan 8.230 nan 0.000 0.462 543 E N 3.447 123.665 120.200 0.031 0.000 2.263 543 E HA 0.640 5.298 4.350 0.513 0.000 0.264 543 E C -1.370 175.180 176.600 -0.083 0.000 0.923 543 E CA -1.084 55.336 56.400 0.033 0.000 0.802 543 E CB 2.443 32.194 29.700 0.085 0.000 1.228 543 E HN 0.436 nan 8.360 nan 0.000 0.417 544 V N 3.156 122.995 119.914 -0.126 0.000 2.443 544 V HA 0.308 4.736 4.120 0.513 0.000 0.293 544 V C -2.327 173.722 176.094 -0.074 0.000 1.021 544 V CA -1.829 60.335 62.300 -0.227 0.000 0.848 544 V CB 1.544 32.977 31.823 -0.650 0.000 0.998 544 V HN 0.557 nan 8.190 nan 0.000 0.424 545 P HA 0.316 nan 4.420 nan 0.000 0.275 545 P C -0.962 176.366 177.300 0.047 0.000 1.227 545 P CA -0.222 62.865 63.100 -0.022 0.000 0.781 545 P CB 1.285 32.967 31.700 -0.029 0.000 0.906 546 I N 4.363 125.001 120.570 0.113 0.000 2.304 546 I HA 0.327 4.805 4.170 0.513 0.000 0.291 546 I C 1.104 177.414 176.117 0.321 0.000 1.018 546 I CA -0.396 61.044 61.300 0.233 0.000 1.260 546 I CB 0.325 38.533 38.000 0.348 0.000 1.390 546 I HN 0.429 nan 8.210 nan 0.000 0.475 547 R N 5.050 125.715 120.500 0.276 0.000 2.795 547 R HA 0.493 5.141 4.340 0.513 0.000 0.275 547 R C -1.030 175.301 176.300 0.052 0.000 0.981 547 R CA -0.700 55.576 56.100 0.293 0.000 0.917 547 R CB 1.997 32.429 30.300 0.219 0.000 1.202 547 R HN 0.519 nan 8.270 nan 0.000 0.469 548 H N 2.868 121.746 119.070 -0.319 0.000 2.467 548 H HA 0.287 5.151 4.556 0.513 0.000 0.331 548 H C -1.684 173.309 175.328 -0.559 0.000 1.120 548 H CA -1.983 53.659 56.048 -0.677 0.000 1.270 548 H CB 2.154 31.276 29.762 -1.066 0.000 1.466 548 H HN 0.394 nan 8.280 nan 0.000 0.504 549 P HA 0.082 nan 4.420 nan 0.000 0.253 549 P C 0.009 177.174 177.300 -0.226 0.000 1.281 549 P CA 0.645 63.236 63.100 -0.849 0.000 0.792 549 P CB 0.559 31.476 31.700 -1.306 0.000 1.193 550 K N -1.689 118.748 120.400 0.062 0.000 2.726 550 K HA 0.196 4.823 4.320 0.513 0.000 0.189 550 K C 0.324 177.121 176.600 0.328 0.000 1.691 550 K CA -0.006 56.383 56.287 0.170 0.000 1.250 550 K CB 0.441 33.086 32.500 0.242 0.000 1.705 550 K HN 0.032 nan 8.250 nan 0.000 0.606 551 F N 3.234 122.994 119.950 -0.317 0.000 2.351 551 F HA 0.164 4.999 4.527 0.513 0.000 0.362 551 F C 0.729 176.226 175.800 -0.505 0.000 1.131 551 F CA -0.818 56.882 58.000 -0.500 0.000 1.187 551 F CB 0.652 39.087 39.000 -0.943 0.000 1.434 551 F HN -0.029 nan 8.300 nan 0.000 0.553 552 D N 3.330 123.708 120.400 -0.036 0.000 2.182 552 D HA -0.184 4.763 4.640 0.513 0.000 0.201 552 D C 2.070 178.385 176.300 0.026 0.000 0.986 552 D CA 1.198 55.210 54.000 0.019 0.000 0.847 552 D CB -0.010 40.842 40.800 0.087 0.000 0.942 552 D HN 0.699 nan 8.370 nan 0.000 0.467 553 W N 0.136 121.536 121.300 0.167 0.000 2.611 553 W HA -0.095 4.873 4.660 0.513 0.000 0.251 553 W C 1.614 178.225 176.519 0.153 0.000 1.265 553 W CA -0.302 57.115 57.345 0.121 0.000 1.295 553 W CB -1.356 28.145 29.460 0.069 0.000 1.129 553 W HN -0.160 nan 8.180 nan 0.000 0.630 554 F N 3.755 123.301 119.950 -0.673 0.000 2.065 554 F HA -0.288 4.547 4.527 0.513 0.000 0.298 554 F C 2.789 178.521 175.800 -0.114 0.000 1.112 554 F CA 3.412 61.077 58.000 -0.559 0.000 1.212 554 F CB -0.510 38.158 39.000 -0.553 0.000 0.975 554 F HN -0.103 nan 8.300 nan 0.000 0.476 555 K N -0.453 119.980 120.400 0.055 0.000 2.362 555 K HA -0.217 4.411 4.320 0.513 0.000 0.202 555 K C 1.174 177.774 176.600 0.000 0.000 1.045 555 K CA 1.909 58.222 56.287 0.043 0.000 0.936 555 K CB -0.664 31.881 32.500 0.074 0.000 0.747 555 K HN 0.282 nan 8.250 nan 0.000 0.467 556 D N 1.222 121.637 120.400 0.026 0.000 2.347 556 D HA -0.025 4.923 4.640 0.513 0.000 0.215 556 D C 1.752 178.061 176.300 0.015 0.000 0.976 556 D CA 0.636 54.665 54.000 0.049 0.000 0.884 556 D CB 0.054 40.922 40.800 0.114 0.000 0.915 556 D HN 0.322 nan 8.370 nan 0.000 0.526 557 L N -0.059 121.122 121.223 -0.070 0.000 2.376 557 L HA 0.074 4.722 4.340 0.513 0.000 0.219 557 L C 1.447 178.295 176.870 -0.035 0.000 1.133 557 L CA 0.492 55.278 54.840 -0.089 0.000 0.816 557 L CB -0.487 41.398 42.059 -0.289 0.000 0.933 557 L HN 0.013 nan 8.230 nan 0.000 0.449 558 G N 1.271 110.044 108.800 -0.045 0.000 2.314 558 G HA2 -0.269 3.999 3.960 0.513 0.000 0.292 558 G HA3 -0.269 3.999 3.960 0.513 0.000 0.292 558 G C -0.123 174.736 174.900 -0.067 0.000 1.059 558 G CA -0.115 44.973 45.100 -0.020 0.000 0.982 558 G HN 0.238 nan 8.290 nan 0.000 0.505 559 L N -0.122 121.026 121.223 -0.125 0.000 2.295 559 L HA 0.736 5.384 4.340 0.513 0.000 0.285 559 L C 0.611 177.375 176.870 -0.178 0.000 1.035 559 L CA -0.737 54.000 54.840 -0.173 0.000 0.806 559 L CB 1.589 43.525 42.059 -0.206 0.000 1.214 559 L HN 0.487 nan 8.230 nan 0.000 0.426 560 K N 2.182 122.355 120.400 -0.379 0.000 2.509 560 K HA 0.578 5.206 4.320 0.513 0.000 0.266 560 K C -1.924 174.758 176.600 0.136 0.000 0.987 560 K CA -0.995 55.193 56.287 -0.164 0.000 0.868 560 K CB 2.855 35.158 32.500 -0.328 0.000 1.421 560 K HN 0.571 nan 8.250 nan 0.000 0.444 561 W N 2.478 123.818 121.300 0.066 0.000 3.213 561 W HA 0.289 5.261 4.660 0.519 0.000 0.318 561 W C -1.353 175.262 176.519 0.160 0.000 1.248 561 W CA -0.842 56.595 57.345 0.152 0.000 1.187 561 W CB 1.663 31.090 29.460 -0.055 0.000 1.403 561 W HN 0.719 nan 8.180 nan 0.000 0.556 562 Y N 0.786 121.009 120.300 -0.128 0.000 2.336 562 Y HA 0.525 5.387 4.550 0.520 0.000 0.331 562 Y C 1.018 177.134 175.900 0.360 0.000 1.211 562 Y CA 0.148 58.255 58.100 0.012 0.000 1.346 562 Y CB 0.199 38.540 38.460 -0.199 0.000 1.271 562 Y HN 0.433 nan 8.280 nan 0.000 0.538 563 G N 1.775 110.852 108.800 0.461 0.000 2.551 563 G HA2 -0.005 4.263 3.960 0.513 0.000 0.216 563 G HA3 -0.005 4.263 3.960 0.513 0.000 0.216 563 G C -0.214 175.041 174.900 0.593 0.000 1.137 563 G CA -0.066 45.393 45.100 0.599 0.000 0.798 563 G HN 0.542 nan 8.290 nan 0.000 0.536 564 L N 2.832 124.334 121.223 0.464 0.000 2.259 564 L HA 0.438 5.086 4.340 0.513 0.000 0.288 564 L C -2.214 174.751 176.870 0.158 0.000 1.051 564 L CA -2.510 52.488 54.840 0.262 0.000 0.824 564 L CB 1.402 43.545 42.059 0.140 0.000 1.206 564 L HN -0.148 nan 8.230 nan 0.000 0.429 565 P HA 0.351 nan 4.420 nan 0.000 0.293 565 P C -1.437 175.739 177.300 -0.208 0.000 1.313 565 P CA -0.380 62.529 63.100 -0.317 0.000 0.787 565 P CB 1.489 32.635 31.700 -0.923 0.000 0.910 566 A N 4.246 126.942 122.820 -0.208 0.000 2.569 566 A HA 0.370 4.997 4.320 0.513 0.000 0.282 566 A C -0.433 176.895 177.584 -0.427 0.000 1.165 566 A CA -0.636 51.221 52.037 -0.300 0.000 0.747 566 A CB 0.825 19.670 19.000 -0.259 0.000 1.215 566 A HN 0.292 nan 8.150 nan 0.000 0.431 567 V N 3.048 122.554 119.914 -0.680 0.000 2.479 567 V HA 0.194 4.621 4.120 0.513 0.000 0.281 567 V C 1.291 176.898 176.094 -0.811 0.000 1.031 567 V CA 1.343 63.179 62.300 -0.773 0.000 1.038 567 V CB 0.963 32.177 31.823 -1.015 0.000 0.981 567 V HN 1.091 nan 8.190 nan 0.000 0.478 568 S N 2.196 117.636 115.700 -0.434 0.000 2.603 568 S HA 0.019 4.797 4.470 0.513 0.000 0.232 568 S C 0.964 175.478 174.600 -0.143 0.000 1.016 568 S CA 0.106 58.138 58.200 -0.280 0.000 0.976 568 S CB -0.309 62.775 63.200 -0.193 0.000 0.921 568 S HN 0.904 nan 8.310 nan 0.000 0.516 569 N N 0.527 119.145 118.700 -0.135 0.000 2.280 569 N HA 0.232 5.279 4.740 0.513 0.000 0.192 569 N C 0.408 175.920 175.510 0.002 0.000 1.109 569 N CA -0.319 52.693 53.050 -0.064 0.000 0.855 569 N CB -0.032 38.406 38.487 -0.082 0.000 0.974 569 N HN 0.307 nan 8.380 nan 0.000 0.482 570 M N 1.049 120.670 119.600 0.034 0.000 2.267 570 M HA 0.302 5.090 4.480 0.513 0.000 0.303 570 M C -0.522 175.882 176.300 0.173 0.000 1.164 570 M CA -0.687 54.686 55.300 0.122 0.000 1.060 570 M CB 1.925 34.630 32.600 0.174 0.000 1.455 570 M HN 0.077 nan 8.290 nan 0.000 0.483 571 L N 2.466 123.789 121.223 0.166 0.000 2.298 571 L HA 0.457 5.105 4.340 0.513 0.000 0.284 571 L C -1.351 175.617 176.870 0.165 0.000 1.013 571 L CA -0.951 53.981 54.840 0.153 0.000 0.824 571 L CB 1.161 43.268 42.059 0.079 0.000 1.221 571 L HN 0.524 nan 8.230 nan 0.000 0.418 572 L N 5.290 126.632 121.223 0.197 0.000 2.290 572 L HA 0.377 5.025 4.340 0.513 0.000 0.284 572 L C -0.311 176.605 176.870 0.076 0.000 1.078 572 L CA 0.477 55.352 54.840 0.057 0.000 0.815 572 L CB 1.067 43.157 42.059 0.050 0.000 1.162 572 L HN 0.670 nan 8.230 nan 0.000 0.435 573 E N 6.201 126.358 120.200 -0.072 0.000 2.165 573 E HA 0.465 5.123 4.350 0.513 0.000 0.266 573 E C -1.526 174.995 176.600 -0.131 0.000 0.889 573 E CA -0.515 55.854 56.400 -0.052 0.000 0.756 573 E CB 1.052 30.708 29.700 -0.073 0.000 1.131 573 E HN 0.696 nan 8.360 nan 0.000 0.411 574 I N 3.143 123.644 120.570 -0.115 0.000 2.478 574 I HA 0.303 4.781 4.170 0.513 0.000 0.287 574 I C 0.650 176.528 176.117 -0.399 0.000 1.042 574 I CA -0.777 60.303 61.300 -0.367 0.000 1.067 574 I CB 2.030 39.762 38.000 -0.446 0.000 1.233 574 I HN 0.868 nan 8.210 nan 0.000 0.431 575 G N 4.329 112.860 108.800 -0.449 0.000 2.395 575 G HA2 -0.108 4.160 3.960 0.513 0.000 0.300 575 G HA3 -0.108 4.160 3.960 0.513 0.000 0.300 575 G C 1.052 175.991 174.900 0.065 0.000 0.998 575 G CA 0.889 45.943 45.100 -0.077 0.000 1.046 575 G HN 1.531 nan 8.290 nan 0.000 0.513 576 G N -1.804 106.996 108.800 0.000 0.000 2.304 576 G HA2 -0.274 3.994 3.960 0.513 0.000 0.252 576 G HA3 -0.274 3.994 3.960 0.513 0.000 0.252 576 G C 0.626 175.494 174.900 -0.052 0.000 1.014 576 G CA 0.620 45.730 45.100 0.017 0.000 0.619 576 G HN 1.354 nan 8.290 nan 0.000 0.525 577 L N 0.916 122.061 121.223 -0.130 0.000 2.417 577 L HA 0.543 5.191 4.340 0.513 0.000 0.268 577 L C 0.388 177.072 176.870 -0.310 0.000 1.158 577 L CA -0.262 54.403 54.840 -0.291 0.000 0.819 577 L CB 0.816 42.617 42.059 -0.429 0.000 1.112 577 L HN 0.201 nan 8.230 nan 0.000 0.458 578 E N 2.551 122.481 120.200 -0.450 0.000 2.155 578 E HA 0.346 5.004 4.350 0.513 0.000 0.264 578 E C -1.480 174.814 176.600 -0.510 0.000 0.886 578 E CA -0.361 55.844 56.400 -0.324 0.000 0.752 578 E CB 1.391 30.989 29.700 -0.171 0.000 1.133 578 E HN 0.268 nan 8.360 nan 0.000 0.414 579 F N 1.938 121.859 119.950 -0.048 0.000 2.293 579 F HA 0.105 4.938 4.527 0.510 0.000 0.370 579 F C 1.480 177.309 175.800 0.048 0.000 1.090 579 F CA -0.530 57.463 58.000 -0.011 0.000 1.133 579 F CB 1.111 40.085 39.000 -0.044 0.000 1.360 579 F HN 0.404 nan 8.300 nan 0.000 0.489 580 S N 1.097 116.888 115.700 0.152 0.000 2.474 580 S HA 0.153 4.931 4.470 0.513 0.000 0.235 580 S C 0.861 175.577 174.600 0.193 0.000 0.997 580 S CA 0.378 58.665 58.200 0.145 0.000 0.949 580 S CB 0.008 63.272 63.200 0.106 0.000 0.766 580 S HN 0.499 nan 8.310 nan 0.000 0.517 581 A N 0.969 123.956 122.820 0.277 0.000 2.363 581 A HA 0.596 5.224 4.320 0.513 0.000 0.296 581 A C -0.175 177.634 177.584 0.374 0.000 1.237 581 A CA -0.667 51.565 52.037 0.325 0.000 0.773 581 A CB 0.425 19.655 19.000 0.383 0.000 1.153 581 A HN 0.969 nan 8.150 nan 0.000 0.473 582 C N 1.087 120.553 119.300 0.277 0.000 3.392 582 C HA 0.495 5.263 4.460 0.513 0.000 0.217 582 C C -2.773 172.335 174.990 0.197 0.000 1.222 582 C CA -1.726 57.426 59.018 0.223 0.000 1.200 582 C CB -0.186 27.713 27.740 0.264 0.000 1.818 582 C HN 0.584 nan 8.230 nan 0.000 0.586 583 P HA 0.339 nan 4.420 nan 0.000 0.268 583 P C -0.672 176.652 177.300 0.040 0.000 1.205 583 P CA 0.870 63.914 63.100 -0.092 0.000 0.771 583 P CB 0.542 32.152 31.700 -0.150 0.000 0.858 584 F N -0.417 119.480 119.950 -0.087 0.000 2.588 584 F HA 0.739 5.576 4.527 0.516 0.000 0.310 584 F C -0.642 175.063 175.800 -0.157 0.000 1.082 584 F CA -1.169 56.776 58.000 -0.092 0.000 0.929 584 F CB 1.561 40.378 39.000 -0.305 0.000 1.254 584 F HN 0.404 nan 8.300 nan 0.000 0.455 585 S N 0.746 116.522 115.700 0.126 0.000 2.618 585 S HA 0.994 5.772 4.470 0.513 0.000 0.277 585 S C -0.666 173.884 174.600 -0.082 0.000 1.138 585 S CA -0.172 58.032 58.200 0.007 0.000 0.844 585 S CB 1.651 64.927 63.200 0.127 0.000 1.127 585 S HN 1.516 nan 8.310 nan 0.000 0.474 586 G N -0.264 108.455 108.800 -0.136 0.000 3.495 586 G HA2 0.680 4.948 3.960 0.513 0.000 0.178 586 G HA3 0.680 4.948 3.960 0.513 0.000 0.178 586 G C -1.698 173.216 174.900 0.023 0.000 1.262 586 G CA -0.084 44.880 45.100 -0.227 0.000 1.096 586 G HN 1.330 nan 8.290 nan 0.000 0.727 587 W N -1.163 120.129 121.300 -0.013 0.000 3.248 587 W HA 0.779 5.746 4.660 0.512 0.000 0.311 587 W C -1.587 174.933 176.519 0.003 0.000 1.258 587 W CA -2.272 55.083 57.345 0.017 0.000 1.191 587 W CB 0.170 29.685 29.460 0.092 0.000 1.389 587 W HN 0.499 nan 8.180 nan 0.000 0.561 588 Y N 2.754 123.229 120.300 0.290 0.000 2.426 588 Y HA 0.273 5.130 4.550 0.513 0.000 0.344 588 Y C 0.989 176.952 175.900 0.106 0.000 1.256 588 Y CA -0.377 57.782 58.100 0.097 0.000 1.451 588 Y CB 0.973 39.392 38.460 -0.067 0.000 1.342 588 Y HN 0.477 nan 8.280 nan 0.000 0.600 589 M N 1.658 121.397 119.600 0.231 0.000 2.268 589 M HA 0.359 5.147 4.480 0.513 0.000 0.344 589 M C 1.056 177.353 176.300 -0.005 0.000 1.106 589 M CA -0.141 55.228 55.300 0.115 0.000 1.010 589 M CB 1.442 34.089 32.600 0.078 0.000 1.649 589 M HN 0.863 nan 8.290 nan 0.000 0.443 590 G N 1.655 110.421 108.800 -0.056 0.000 2.649 590 G HA2 -0.362 3.906 3.960 0.513 0.000 0.220 590 G HA3 -0.362 3.906 3.960 0.513 0.000 0.220 590 G C 1.178 175.957 174.900 -0.200 0.000 1.189 590 G CA 2.103 47.108 45.100 -0.158 0.000 0.777 590 G HN 0.915 nan 8.290 nan 0.000 0.602 591 T N -0.525 113.953 114.554 -0.126 0.000 2.721 591 T HA -0.184 4.474 4.350 0.513 0.000 0.268 591 T C 1.962 176.516 174.700 -0.244 0.000 1.038 591 T CA 1.953 63.928 62.100 -0.208 0.000 1.145 591 T CB -0.518 68.197 68.868 -0.256 0.000 0.858 591 T HN 0.583 nan 8.240 nan 0.000 0.459 592 E N 0.989 121.068 120.200 -0.201 0.000 2.097 592 E HA -0.111 4.547 4.350 0.513 0.000 0.196 592 E C 2.160 178.519 176.600 -0.403 0.000 1.000 592 E CA 1.768 58.054 56.400 -0.190 0.000 0.804 592 E CB -0.416 29.311 29.700 0.044 0.000 0.740 592 E HN 0.654 nan 8.360 nan 0.000 0.454 593 I N 0.096 120.265 120.570 -0.668 0.000 2.260 593 I HA -0.048 4.430 4.170 0.513 0.000 0.237 593 I C 2.654 178.213 176.117 -0.929 0.000 1.075 593 I CA 0.958 61.575 61.300 -1.139 0.000 1.376 593 I CB -0.692 36.459 38.000 -1.415 0.000 1.107 593 I HN 0.092 nan 8.210 nan 0.000 0.420 594 G N 0.754 109.217 108.800 -0.561 0.000 2.422 594 G HA2 -0.140 4.128 3.960 0.513 0.000 0.218 594 G HA3 -0.140 4.128 3.960 0.513 0.000 0.218 594 G C 1.617 176.451 174.900 -0.109 0.000 1.146 594 G CA 1.148 46.126 45.100 -0.204 0.000 0.769 594 G HN 0.234 nan 8.290 nan 0.000 0.547 595 V N 0.111 119.912 119.914 -0.189 0.000 2.403 595 V HA 0.065 4.493 4.120 0.513 0.000 0.239 595 V C 2.818 178.834 176.094 -0.130 0.000 1.041 595 V CA 1.052 63.268 62.300 -0.140 0.000 1.051 595 V CB -0.268 31.443 31.823 -0.186 0.000 0.704 595 V HN 0.125 nan 8.190 nan 0.000 0.472 596 R N 0.523 120.910 120.500 -0.188 0.000 2.052 596 R HA -0.014 4.634 4.340 0.513 0.000 0.226 596 R C 1.975 178.192 176.300 -0.138 0.000 1.145 596 R CA 1.394 57.401 56.100 -0.153 0.000 0.952 596 R CB -1.035 29.165 30.300 -0.167 0.000 0.847 596 R HN 0.483 nan 8.270 nan 0.000 0.431 597 D N 0.050 120.267 120.400 -0.304 0.000 2.117 597 D HA -0.137 4.811 4.640 0.513 0.000 0.197 597 D C 2.045 178.284 176.300 -0.101 0.000 0.987 597 D CA 1.257 55.045 54.000 -0.353 0.000 0.829 597 D CB -0.134 40.010 40.800 -1.093 0.000 0.961 597 D HN 0.346 nan 8.370 nan 0.000 0.460 598 Y N -0.070 120.107 120.300 -0.205 0.000 2.262 598 Y HA -0.064 4.794 4.550 0.513 0.000 0.295 598 Y C 2.627 178.556 175.900 0.048 0.000 1.121 598 Y CA 0.278 58.351 58.100 -0.045 0.000 1.144 598 Y CB 0.188 38.599 38.460 -0.081 0.000 1.043 598 Y HN 0.010 nan 8.280 nan 0.000 0.528 599 C N -0.753 118.649 119.300 0.170 0.000 2.590 599 C HA 0.071 4.839 4.460 0.513 0.000 0.272 599 C C 0.367 175.398 174.990 0.068 0.000 1.338 599 C CA -0.678 58.405 59.018 0.109 0.000 1.746 599 C CB -0.878 26.900 27.740 0.064 0.000 2.020 599 C HN 0.289 nan 8.230 nan 0.000 0.531 600 D N 1.760 122.186 120.400 0.044 0.000 2.583 600 D HA -0.067 4.880 4.640 0.513 0.000 0.232 600 D C 1.235 177.566 176.300 0.052 0.000 1.128 600 D CA 0.430 54.446 54.000 0.027 0.000 0.859 600 D CB 0.234 41.045 40.800 0.018 0.000 1.169 600 D HN 0.268 nan 8.370 nan 0.000 0.481 601 N N 1.253 119.974 118.700 0.035 0.000 2.205 601 N HA -0.190 4.858 4.740 0.513 0.000 0.186 601 N C 0.804 176.340 175.510 0.043 0.000 1.015 601 N CA 1.188 54.263 53.050 0.042 0.000 0.862 601 N CB 0.146 38.651 38.487 0.029 0.000 0.986 601 N HN 0.371 nan 8.380 nan 0.000 0.429 602 S N -0.537 115.186 115.700 0.038 0.000 2.660 602 S HA 0.292 5.070 4.470 0.513 0.000 0.227 602 S C 0.892 175.522 174.600 0.049 0.000 0.948 602 S CA -0.531 57.691 58.200 0.037 0.000 0.948 602 S CB 0.558 63.778 63.200 0.033 0.000 0.779 602 S HN 0.116 nan 8.310 nan 0.000 0.487 603 R N 0.201 120.745 120.500 0.074 0.000 2.721 603 R HA 0.380 5.028 4.340 0.513 0.000 0.104 603 R C 0.441 176.798 176.300 0.095 0.000 1.052 603 R CA -0.503 55.671 56.100 0.124 0.000 0.852 603 R CB -1.006 29.412 30.300 0.198 0.000 0.799 603 R HN 0.291 nan 8.270 nan 0.000 0.373 604 Y N 2.273 122.662 120.300 0.148 0.000 2.616 604 Y HA 0.041 4.898 4.550 0.512 0.000 0.296 604 Y C 0.605 176.576 175.900 0.118 0.000 1.154 604 Y CA 0.401 58.597 58.100 0.160 0.000 1.325 604 Y CB -0.396 38.233 38.460 0.282 0.000 1.007 604 Y HN 0.449 nan 8.280 nan 0.000 0.542 605 N N 1.643 120.463 118.700 0.200 0.000 2.777 605 N HA -0.232 4.816 4.740 0.513 0.000 0.290 605 N C 0.504 176.100 175.510 0.143 0.000 1.040 605 N CA 0.713 53.847 53.050 0.141 0.000 0.819 605 N CB -0.824 37.717 38.487 0.090 0.000 0.952 605 N HN 0.682 nan 8.380 nan 0.000 0.584 606 I N -1.108 119.558 120.570 0.160 0.000 3.928 606 I HA 0.077 4.555 4.170 0.513 0.000 0.335 606 I C 1.650 177.857 176.117 0.150 0.000 1.325 606 I CA -0.517 60.861 61.300 0.130 0.000 1.107 606 I CB 0.049 38.093 38.000 0.073 0.000 1.014 606 I HN 0.193 nan 8.210 nan 0.000 0.400 607 L N 1.209 122.536 121.223 0.174 0.000 1.956 607 L HA -0.201 4.447 4.340 0.513 0.000 0.216 607 L C 2.660 179.717 176.870 0.312 0.000 1.073 607 L CA 2.012 56.993 54.840 0.235 0.000 0.762 607 L CB -0.591 41.587 42.059 0.199 0.000 0.889 607 L HN 0.344 nan 8.230 nan 0.000 0.433 608 E N -0.166 120.206 120.200 0.287 0.000 2.065 608 E HA -0.304 4.354 4.350 0.513 0.000 0.201 608 E C 2.016 178.665 176.600 0.082 0.000 1.016 608 E CA 2.052 58.568 56.400 0.193 0.000 0.818 608 E CB -0.115 29.655 29.700 0.117 0.000 0.749 608 E HN 0.542 nan 8.360 nan 0.000 0.453 609 E N 0.080 120.329 120.200 0.082 0.000 2.038 609 E HA -0.197 4.461 4.350 0.513 0.000 0.195 609 E C 2.164 178.801 176.600 0.061 0.000 1.000 609 E CA 1.600 58.026 56.400 0.043 0.000 0.803 609 E CB -0.147 29.585 29.700 0.053 0.000 0.750 609 E HN 0.087 nan 8.360 nan 0.000 0.448 610 V N 1.174 121.184 119.914 0.161 0.000 2.688 610 V HA -0.256 4.172 4.120 0.513 0.000 0.256 610 V C 2.101 178.331 176.094 0.226 0.000 1.084 610 V CA 1.624 64.100 62.300 0.294 0.000 1.103 610 V CB -0.795 31.265 31.823 0.396 0.000 0.688 610 V HN 0.341 nan 8.190 nan 0.000 0.480 611 A N -0.033 122.882 122.820 0.159 0.000 1.855 611 A HA -0.117 4.510 4.320 0.513 0.000 0.213 611 A C 2.295 179.816 177.584 -0.105 0.000 1.195 611 A CA 1.374 53.465 52.037 0.090 0.000 0.610 611 A CB -0.372 18.662 19.000 0.057 0.000 0.837 611 A HN 0.461 nan 8.150 nan 0.000 0.444 612 K N -0.032 120.274 120.400 -0.156 0.000 2.113 612 K HA -0.152 4.476 4.320 0.513 0.000 0.208 612 K C 1.741 178.166 176.600 -0.291 0.000 1.047 612 K CA 1.507 57.667 56.287 -0.211 0.000 0.928 612 K CB -0.073 32.325 32.500 -0.170 0.000 0.716 612 K HN 0.190 nan 8.250 nan 0.000 0.446 613 K N 0.130 120.293 120.400 -0.394 0.000 2.288 613 K HA 0.005 4.633 4.320 0.513 0.000 0.201 613 K C 1.719 177.782 176.600 -0.894 0.000 1.048 613 K CA 1.001 56.786 56.287 -0.837 0.000 0.956 613 K CB 0.092 31.753 32.500 -1.397 0.000 0.746 613 K HN 0.293 nan 8.250 nan 0.000 0.461 614 M N 0.083 119.438 119.600 -0.409 0.000 2.502 614 M HA -0.012 4.776 4.480 0.513 0.000 0.243 614 M C -0.462 175.729 176.300 -0.182 0.000 1.130 614 M CA 0.088 55.273 55.300 -0.192 0.000 1.055 614 M CB -0.083 32.590 32.600 0.121 0.000 1.457 614 M HN -0.022 nan 8.290 nan 0.000 0.488 615 D N 2.080 122.352 120.400 -0.215 0.000 2.956 615 D HA -0.145 4.802 4.640 0.513 0.000 0.240 615 D C -1.354 174.880 176.300 -0.111 0.000 1.141 615 D CA 0.536 54.432 54.000 -0.173 0.000 0.820 615 D CB -0.852 39.843 40.800 -0.175 0.000 0.988 615 D HN 0.274 nan 8.370 nan 0.000 0.417 616 L N 0.625 121.782 121.223 -0.111 0.000 2.333 616 L HA 0.441 5.089 4.340 0.513 0.000 0.269 616 L C 0.666 177.452 176.870 -0.141 0.000 1.010 616 L CA -1.159 53.644 54.840 -0.060 0.000 0.818 616 L CB 1.380 43.464 42.059 0.041 0.000 1.306 616 L HN -0.021 nan 8.230 nan 0.000 0.430 617 D N 2.236 122.591 120.400 -0.074 0.000 2.455 617 D HA 0.121 5.069 4.640 0.513 0.000 0.234 617 D C 0.552 176.726 176.300 -0.210 0.000 1.224 617 D CA 0.208 54.148 54.000 -0.099 0.000 0.999 617 D CB 0.582 41.377 40.800 -0.008 0.000 1.072 617 D HN 0.378 nan 8.370 nan 0.000 0.514 618 M N 2.026 121.326 119.600 -0.500 0.000 2.633 618 M HA 0.102 4.890 4.480 0.513 0.000 0.226 618 M C 1.780 177.874 176.300 -0.343 0.000 1.137 618 M CA 0.019 54.730 55.300 -0.981 0.000 1.020 618 M CB 0.357 32.194 32.600 -1.271 0.000 1.675 618 M HN 0.146 nan 8.290 nan 0.000 0.500 619 R N 1.680 122.090 120.500 -0.149 0.000 2.075 619 R HA -0.046 4.601 4.340 0.513 0.000 0.232 619 R C 0.253 176.587 176.300 0.056 0.000 1.126 619 R CA 1.018 57.093 56.100 -0.041 0.000 0.963 619 R CB -0.065 30.216 30.300 -0.031 0.000 0.858 619 R HN 0.386 nan 8.270 nan 0.000 0.435 620 K N -0.035 120.434 120.400 0.115 0.000 2.270 620 K HA 0.245 4.873 4.320 0.513 0.000 0.255 620 K C 0.575 177.341 176.600 0.276 0.000 0.936 620 K CA -0.353 56.029 56.287 0.160 0.000 0.809 620 K CB 1.926 34.487 32.500 0.102 0.000 1.131 620 K HN -0.135 nan 8.250 nan 0.000 0.427 621 T N -1.406 113.276 114.554 0.214 0.000 2.746 621 T HA -0.231 4.427 4.350 0.513 0.000 0.267 621 T C 1.877 176.614 174.700 0.062 0.000 1.039 621 T CA 1.764 63.945 62.100 0.135 0.000 1.142 621 T CB -0.655 68.243 68.868 0.050 0.000 0.866 621 T HN 0.649 nan 8.240 nan 0.000 0.444 622 S N 2.129 117.871 115.700 0.068 0.000 2.528 622 S HA -0.109 4.669 4.470 0.513 0.000 0.244 622 S C 2.170 176.809 174.600 0.064 0.000 0.982 622 S CA 1.077 59.305 58.200 0.045 0.000 0.953 622 S CB -1.036 62.189 63.200 0.041 0.000 0.754 622 S HN 0.839 nan 8.310 nan 0.000 0.529 623 S N 1.763 117.537 115.700 0.123 0.000 2.481 623 S HA 0.159 4.937 4.470 0.513 0.000 0.231 623 S C 1.034 175.705 174.600 0.118 0.000 0.996 623 S CA 0.492 58.776 58.200 0.140 0.000 0.942 623 S CB -0.951 62.378 63.200 0.216 0.000 0.768 623 S HN 0.661 nan 8.310 nan 0.000 0.520 624 L N 0.404 121.658 121.223 0.052 0.000 3.898 624 L HA -0.168 4.480 4.340 0.513 0.000 0.407 624 L C 1.637 178.484 176.870 -0.038 0.000 1.207 624 L CA 0.665 55.472 54.840 -0.054 0.000 0.931 624 L CB -2.606 39.443 42.059 -0.016 0.000 2.014 624 L HN 0.733 nan 8.230 nan 0.000 0.858 625 W N 0.202 121.520 121.300 0.031 0.000 2.342 625 W HA -0.193 4.775 4.660 0.513 0.000 0.297 625 W C 1.704 178.254 176.519 0.051 0.000 1.213 625 W CA 1.456 58.826 57.345 0.041 0.000 1.251 625 W CB -0.797 28.682 29.460 0.032 0.000 1.136 625 W HN 0.269 nan 8.180 nan 0.000 0.526 626 K N 0.901 120.838 120.400 -0.772 0.000 2.152 626 K HA -0.173 4.455 4.320 0.513 0.000 0.206 626 K C 1.444 177.921 176.600 -0.205 0.000 1.048 626 K CA 2.300 58.213 56.287 -0.624 0.000 0.933 626 K CB -0.294 31.675 32.500 -0.885 0.000 0.721 626 K HN 0.073 nan 8.250 nan 0.000 0.447 627 D N 0.250 120.547 120.400 -0.171 0.000 2.183 627 D HA -0.105 4.843 4.640 0.513 0.000 0.203 627 D C 1.829 178.137 176.300 0.013 0.000 0.969 627 D CA 0.865 54.822 54.000 -0.071 0.000 0.842 627 D CB 0.114 40.874 40.800 -0.067 0.000 0.957 627 D HN 0.193 nan 8.370 nan 0.000 0.484 628 Q N 0.085 119.926 119.800 0.067 0.000 2.096 628 Q HA 0.027 4.674 4.340 0.513 0.000 0.197 628 Q C 2.246 178.348 176.000 0.170 0.000 0.964 628 Q CA 1.068 56.949 55.803 0.130 0.000 0.838 628 Q CB -0.066 28.776 28.738 0.173 0.000 0.906 628 Q HN 0.271 nan 8.270 nan 0.000 0.444 629 A N 1.081 124.027 122.820 0.211 0.000 1.858 629 A HA -0.203 4.424 4.320 0.513 0.000 0.216 629 A C 2.061 179.756 177.584 0.184 0.000 1.190 629 A CA 1.236 53.428 52.037 0.259 0.000 0.617 629 A CB -0.817 18.374 19.000 0.318 0.000 0.827 629 A HN 0.347 nan 8.150 nan 0.000 0.443 630 L N 0.191 121.478 121.223 0.107 0.000 2.021 630 L HA -0.189 4.459 4.340 0.513 0.000 0.215 630 L C 2.417 179.317 176.870 0.050 0.000 1.074 630 L CA 2.281 57.157 54.840 0.060 0.000 0.760 630 L CB -0.555 41.500 42.059 -0.006 0.000 0.889 630 L HN 0.191 nan 8.230 nan 0.000 0.433 631 V N -0.432 119.512 119.914 0.050 0.000 2.407 631 V HA -0.217 4.211 4.120 0.513 0.000 0.248 631 V C 2.598 178.711 176.094 0.033 0.000 1.055 631 V CA 1.678 64.003 62.300 0.042 0.000 1.049 631 V CB -0.766 31.089 31.823 0.054 0.000 0.662 631 V HN 0.456 nan 8.190 nan 0.000 0.455 632 E N 0.323 120.562 120.200 0.066 0.000 2.015 632 E HA -0.117 4.541 4.350 0.513 0.000 0.191 632 E C 2.226 178.811 176.600 -0.026 0.000 0.991 632 E CA 1.294 57.718 56.400 0.040 0.000 0.802 632 E CB -0.425 29.312 29.700 0.061 0.000 0.759 632 E HN 0.538 nan 8.360 nan 0.000 0.447 633 I N 1.903 122.536 120.570 0.105 0.000 2.236 633 I HA -0.305 4.173 4.170 0.513 0.000 0.249 633 I C 1.903 178.055 176.117 0.059 0.000 1.102 633 I CA 1.125 62.526 61.300 0.168 0.000 1.365 633 I CB -0.405 37.746 38.000 0.252 0.000 1.051 633 I HN 0.100 nan 8.210 nan 0.000 0.420 634 N N 0.457 119.162 118.700 0.008 0.000 2.446 634 N HA 0.038 5.086 4.740 0.513 0.000 0.179 634 N C 1.917 177.384 175.510 -0.071 0.000 1.054 634 N CA 0.824 53.857 53.050 -0.028 0.000 0.905 634 N CB 0.361 38.832 38.487 -0.027 0.000 0.973 634 N HN 0.394 nan 8.380 nan 0.000 0.448 635 I N 1.137 121.621 120.570 -0.144 0.000 2.406 635 I HA -0.144 4.334 4.170 0.513 0.000 0.249 635 I C 2.340 178.262 176.117 -0.324 0.000 1.122 635 I CA 0.317 61.478 61.300 -0.231 0.000 1.431 635 I CB -0.008 37.797 38.000 -0.326 0.000 1.087 635 I HN 0.019 nan 8.210 nan 0.000 0.424 636 A N 0.388 122.936 122.820 -0.453 0.000 1.845 636 A HA -0.178 4.450 4.320 0.513 0.000 0.215 636 A C 2.366 179.920 177.584 -0.050 0.000 1.195 636 A CA 1.868 53.651 52.037 -0.422 0.000 0.616 636 A CB -1.075 17.517 19.000 -0.679 0.000 0.832 636 A HN 0.199 nan 8.150 nan 0.000 0.443 637 V N 0.352 120.273 119.914 0.012 0.000 2.220 637 V HA -0.346 4.082 4.120 0.513 0.000 0.250 637 V C 2.625 178.748 176.094 0.048 0.000 1.056 637 V CA 2.359 64.701 62.300 0.069 0.000 1.016 637 V CB -0.992 30.785 31.823 -0.077 0.000 0.639 637 V HN 0.599 nan 8.190 nan 0.000 0.446 638 L N -1.461 119.740 121.223 -0.037 0.000 2.043 638 L HA -0.269 4.379 4.340 0.513 0.000 0.212 638 L C 2.460 179.364 176.870 0.056 0.000 1.075 638 L CA 2.226 57.057 54.840 -0.016 0.000 0.752 638 L CB -0.813 41.232 42.059 -0.024 0.000 0.891 638 L HN 0.452 nan 8.230 nan 0.000 0.432 639 Y N 0.748 121.003 120.300 -0.075 0.000 2.089 639 Y HA -0.285 4.573 4.550 0.514 0.000 0.282 639 Y C 2.866 178.761 175.900 -0.008 0.000 1.139 639 Y CA 1.739 59.786 58.100 -0.087 0.000 1.123 639 Y CB -0.512 37.817 38.460 -0.217 0.000 0.980 639 Y HN 0.053 nan 8.280 nan 0.000 0.493 640 S N 0.435 116.064 115.700 -0.119 0.000 2.359 640 S HA -0.237 4.541 4.470 0.513 0.000 0.223 640 S C 1.855 176.391 174.600 -0.107 0.000 1.039 640 S CA 1.792 59.904 58.200 -0.145 0.000 1.042 640 S CB -0.967 62.274 63.200 0.069 0.000 0.915 640 S HN 0.448 nan 8.310 nan 0.000 0.439 641 F N 1.759 121.637 119.950 -0.120 0.000 2.065 641 F HA -0.189 4.646 4.527 0.512 0.000 0.298 641 F C 2.746 178.475 175.800 -0.118 0.000 1.112 641 F CA 1.525 59.477 58.000 -0.079 0.000 1.212 641 F CB -0.812 38.171 39.000 -0.028 0.000 0.975 641 F HN 0.228 nan 8.300 nan 0.000 0.476 642 Q N -0.626 119.204 119.800 0.049 0.000 2.181 642 Q HA -0.167 4.481 4.340 0.513 0.000 0.205 642 Q C 2.327 178.246 176.000 -0.135 0.000 0.980 642 Q CA 1.712 57.488 55.803 -0.045 0.000 0.862 642 Q CB -0.249 28.459 28.738 -0.051 0.000 0.905 642 Q HN 0.327 nan 8.270 nan 0.000 0.429 643 S N 1.070 116.615 115.700 -0.259 0.000 2.338 643 S HA -0.118 4.659 4.470 0.513 0.000 0.218 643 S C 1.122 175.616 174.600 -0.176 0.000 1.032 643 S CA 1.302 59.333 58.200 -0.282 0.000 0.999 643 S CB -0.246 62.678 63.200 -0.459 0.000 0.905 643 S HN 0.360 nan 8.310 nan 0.000 0.439 644 D N 0.661 120.953 120.400 -0.179 0.000 2.392 644 D HA 0.068 5.016 4.640 0.513 0.000 0.228 644 D C 0.613 176.843 176.300 -0.117 0.000 1.003 644 D CA 0.466 54.377 54.000 -0.149 0.000 0.917 644 D CB -0.270 40.413 40.800 -0.194 0.000 0.890 644 D HN 0.177 nan 8.370 nan 0.000 0.532 645 K N -1.246 119.094 120.400 -0.098 0.000 3.209 645 K HA -0.155 4.473 4.320 0.513 0.000 0.289 645 K C -0.898 175.669 176.600 -0.054 0.000 1.191 645 K CA 0.203 56.447 56.287 -0.070 0.000 0.851 645 K CB -1.435 31.026 32.500 -0.066 0.000 1.242 645 K HN 0.053 nan 8.250 nan 0.000 0.480 646 V N 1.624 121.511 119.914 -0.044 0.000 2.498 646 V HA 0.174 4.602 4.120 0.513 0.000 0.279 646 V C 0.880 177.055 176.094 0.135 0.000 1.048 646 V CA -0.328 61.981 62.300 0.016 0.000 0.967 646 V CB 1.566 33.330 31.823 -0.097 0.000 0.988 646 V HN 0.268 nan 8.190 nan 0.000 0.473 647 T N 6.479 121.075 114.554 0.070 0.000 2.946 647 T HA 0.409 5.067 4.350 0.513 0.000 0.311 647 T C -0.196 174.567 174.700 0.105 0.000 1.063 647 T CA 0.702 62.769 62.100 -0.055 0.000 1.139 647 T CB 0.096 68.780 68.868 -0.306 0.000 0.994 647 T HN 0.595 nan 8.240 nan 0.000 0.547 648 I N 2.113 122.674 120.570 -0.014 0.000 2.746 648 I HA 0.437 4.915 4.170 0.513 0.000 0.290 648 I C -1.596 174.547 176.117 0.044 0.000 1.600 648 I CA -0.780 60.564 61.300 0.073 0.000 1.019 648 I CB 1.537 39.504 38.000 -0.054 0.000 1.426 648 I HN 0.462 nan 8.210 nan 0.000 0.460 649 V N 5.920 125.926 119.914 0.153 0.000 2.680 649 V HA 0.528 4.956 4.120 0.513 0.000 0.309 649 V C -1.012 175.127 176.094 0.075 0.000 1.052 649 V CA -0.209 62.170 62.300 0.132 0.000 0.908 649 V CB 2.291 34.276 31.823 0.269 0.000 1.001 649 V HN 0.852 nan 8.190 nan 0.000 0.431 650 D N 3.556 123.972 120.400 0.026 0.000 2.312 650 D HA 0.200 5.148 4.640 0.513 0.000 0.248 650 D C 1.241 177.499 176.300 -0.069 0.000 1.086 650 D CA 0.011 53.991 54.000 -0.034 0.000 0.948 650 D CB 0.492 41.237 40.800 -0.091 0.000 1.162 650 D HN 0.730 nan 8.370 nan 0.000 0.446 651 H N 0.131 119.128 119.070 -0.121 0.000 2.489 651 H HA -0.152 4.712 4.556 0.513 0.000 0.293 651 H C 0.769 175.986 175.328 -0.185 0.000 1.066 651 H CA 1.224 57.163 56.048 -0.181 0.000 1.305 651 H CB -0.426 29.172 29.762 -0.273 0.000 1.386 651 H HN 0.517 nan 8.280 nan 0.000 0.551 652 H N 0.603 119.474 119.070 -0.333 0.000 2.317 652 H HA -0.029 4.835 4.556 0.513 0.000 0.304 652 H C 2.422 177.730 175.328 -0.035 0.000 1.067 652 H CA 1.319 57.277 56.048 -0.151 0.000 1.352 652 H CB -0.139 29.503 29.762 -0.200 0.000 1.398 652 H HN 0.358 nan 8.280 nan 0.000 0.510 653 S N 0.364 116.113 115.700 0.082 0.000 2.383 653 S HA -0.092 4.686 4.470 0.513 0.000 0.227 653 S C 2.349 177.014 174.600 0.108 0.000 1.026 653 S CA 0.960 59.211 58.200 0.086 0.000 0.981 653 S CB -0.213 63.027 63.200 0.066 0.000 0.818 653 S HN 0.478 nan 8.310 nan 0.000 0.472 654 A N 0.997 123.877 122.820 0.101 0.000 1.855 654 A HA -0.089 4.539 4.320 0.513 0.000 0.215 654 A C 2.459 180.134 177.584 0.151 0.000 1.191 654 A CA 2.389 54.503 52.037 0.129 0.000 0.613 654 A CB -1.686 17.378 19.000 0.105 0.000 0.829 654 A HN 0.737 nan 8.150 nan 0.000 0.442 655 T N -1.884 112.745 114.554 0.126 0.000 2.788 655 T HA -0.177 4.481 4.350 0.513 0.000 0.268 655 T C 1.750 176.582 174.700 0.219 0.000 1.044 655 T CA 1.546 63.745 62.100 0.165 0.000 1.139 655 T CB -0.392 68.544 68.868 0.113 0.000 0.867 655 T HN 0.621 nan 8.240 nan 0.000 0.454 656 E N 0.975 121.278 120.200 0.171 0.000 2.077 656 E HA -0.137 4.521 4.350 0.513 0.000 0.193 656 E C 2.323 179.015 176.600 0.154 0.000 0.989 656 E CA 1.246 57.737 56.400 0.153 0.000 0.800 656 E CB -0.246 29.526 29.700 0.119 0.000 0.746 656 E HN 0.534 nan 8.360 nan 0.000 0.452 657 S N 0.052 115.851 115.700 0.166 0.000 2.383 657 S HA -0.123 4.655 4.470 0.513 0.000 0.227 657 S C 1.415 176.137 174.600 0.203 0.000 1.026 657 S CA 0.879 59.176 58.200 0.161 0.000 0.981 657 S CB -0.369 62.926 63.200 0.159 0.000 0.818 657 S HN 0.393 nan 8.310 nan 0.000 0.472 658 F N 2.018 122.033 119.950 0.109 0.000 2.293 658 F HA -0.023 4.811 4.527 0.513 0.000 0.300 658 F C 1.662 177.557 175.800 0.159 0.000 1.086 658 F CA 0.780 58.864 58.000 0.140 0.000 1.375 658 F CB -0.119 38.944 39.000 0.104 0.000 1.045 658 F HN 0.118 nan 8.300 nan 0.000 0.516 659 I N 0.326 120.959 120.570 0.106 0.000 2.286 659 I HA -0.229 4.249 4.170 0.513 0.000 0.245 659 I C 2.396 178.490 176.117 -0.038 0.000 1.104 659 I CA 1.186 62.495 61.300 0.015 0.000 1.397 659 I CB -1.247 36.815 38.000 0.103 0.000 1.072 659 I HN 0.152 nan 8.210 nan 0.000 0.417 660 K N 0.185 120.597 120.400 0.019 0.000 2.057 660 K HA -0.274 4.354 4.320 0.513 0.000 0.207 660 K C 2.336 178.933 176.600 -0.006 0.000 1.049 660 K CA 1.699 57.996 56.287 0.017 0.000 0.931 660 K CB -0.206 32.325 32.500 0.051 0.000 0.714 660 K HN 0.276 nan 8.250 nan 0.000 0.440 661 H N 0.275 119.279 119.070 -0.109 0.000 2.353 661 H HA -0.080 4.784 4.556 0.514 0.000 0.300 661 H C 2.055 177.262 175.328 -0.201 0.000 1.090 661 H CA 2.202 58.167 56.048 -0.139 0.000 1.327 661 H CB -0.072 29.600 29.762 -0.150 0.000 1.383 661 H HN 0.136 nan 8.280 nan 0.000 0.508 662 M N 0.133 119.467 119.600 -0.444 0.000 2.080 662 M HA -0.188 4.600 4.480 0.513 0.000 0.260 662 M C 2.012 178.266 176.300 -0.077 0.000 1.068 662 M CA 2.227 57.312 55.300 -0.359 0.000 1.109 662 M CB -0.014 32.394 32.600 -0.319 0.000 1.342 662 M HN 0.463 nan 8.290 nan 0.000 0.405 663 E N -0.155 120.000 120.200 -0.075 0.000 2.077 663 E HA -0.202 4.456 4.350 0.513 0.000 0.193 663 E C 1.676 178.268 176.600 -0.014 0.000 0.989 663 E CA 1.237 57.628 56.400 -0.014 0.000 0.800 663 E CB -0.319 29.360 29.700 -0.035 0.000 0.746 663 E HN 0.568 nan 8.360 nan 0.000 0.452 664 N N 1.064 119.718 118.700 -0.077 0.000 2.058 664 N HA -0.162 4.886 4.740 0.513 0.000 0.191 664 N C 1.706 177.152 175.510 -0.108 0.000 1.037 664 N CA 0.998 54.006 53.050 -0.071 0.000 0.848 664 N CB -0.211 38.243 38.487 -0.056 0.000 1.021 664 N HN 0.178 nan 8.380 nan 0.000 0.422 665 E N 0.359 120.411 120.200 -0.247 0.000 2.077 665 E HA -0.145 4.513 4.350 0.513 0.000 0.193 665 E C 1.980 178.442 176.600 -0.229 0.000 0.989 665 E CA 0.807 57.030 56.400 -0.294 0.000 0.800 665 E CB -0.467 28.932 29.700 -0.500 0.000 0.746 665 E HN 0.506 nan 8.360 nan 0.000 0.452 666 Y N 1.274 121.483 120.300 -0.152 0.000 2.181 666 Y HA -0.159 4.699 4.550 0.513 0.000 0.288 666 Y C 2.530 178.390 175.900 -0.067 0.000 1.146 666 Y CA 1.853 59.898 58.100 -0.090 0.000 1.164 666 Y CB -0.035 38.379 38.460 -0.077 0.000 0.982 666 Y HN 0.081 nan 8.280 nan 0.000 0.515 667 R N -1.875 118.669 120.500 0.074 0.000 2.297 667 R HA 0.088 4.736 4.340 0.513 0.000 0.197 667 R C 1.123 177.422 176.300 -0.001 0.000 0.943 667 R CA 1.120 57.241 56.100 0.035 0.000 1.038 667 R CB -0.721 29.595 30.300 0.028 0.000 0.957 667 R HN 0.265 nan 8.270 nan 0.000 0.484 668 C N -0.621 118.664 119.300 -0.026 0.000 3.270 668 C HA 0.365 5.133 4.460 0.513 0.000 0.369 668 C C 2.047 177.011 174.990 -0.043 0.000 1.326 668 C CA -0.270 58.734 59.018 -0.024 0.000 1.846 668 C CB 0.072 27.806 27.740 -0.009 0.000 2.534 668 C HN 0.565 nan 8.230 nan 0.000 0.649 669 R N -0.107 120.342 120.500 -0.085 0.000 2.513 669 R HA 0.272 4.920 4.340 0.513 0.000 0.245 669 R C 1.244 177.460 176.300 -0.140 0.000 0.908 669 R CA 1.060 57.094 56.100 -0.109 0.000 1.023 669 R CB 0.563 30.776 30.300 -0.144 0.000 1.338 669 R HN 0.388 nan 8.270 nan 0.000 0.575 670 G N -0.012 108.696 108.800 -0.153 0.000 2.141 670 G HA2 -0.097 4.171 3.960 0.513 0.000 0.231 670 G HA3 -0.097 4.171 3.960 0.513 0.000 0.231 670 G C 0.143 174.852 174.900 -0.319 0.000 0.984 670 G CA -0.034 44.971 45.100 -0.159 0.000 0.660 670 G HN 0.844 nan 8.290 nan 0.000 0.525 671 G N -2.273 106.157 108.800 -0.616 0.000 2.359 671 G HA2 0.532 4.800 3.960 0.513 0.000 0.293 671 G HA3 0.532 4.800 3.960 0.513 0.000 0.293 671 G C -0.865 173.554 174.900 -0.801 0.000 1.300 671 G CA 0.491 44.901 45.100 -1.150 0.000 0.888 671 G HN 1.930 nan 8.290 nan 0.000 0.541 672 C N 2.064 121.006 119.300 -0.597 0.000 2.968 672 C HA 0.634 5.402 4.460 0.513 0.000 0.389 672 C C -2.571 172.286 174.990 -0.222 0.000 1.068 672 C CA -0.914 57.915 59.018 -0.315 0.000 1.272 672 C CB 0.972 28.542 27.740 -0.282 0.000 1.711 672 C HN 0.738 nan 8.230 nan 0.000 0.501 673 P HA 0.425 nan 4.420 nan 0.000 0.271 673 P C -0.682 176.502 177.300 -0.193 0.000 1.216 673 P CA 0.499 63.186 63.100 -0.688 0.000 0.771 673 P CB 1.231 32.346 31.700 -0.975 0.000 0.864 674 A N 2.301 125.083 122.820 -0.063 0.000 2.488 674 A HA 0.409 5.037 4.320 0.513 0.000 0.298 674 A C -1.163 176.478 177.584 0.094 0.000 1.044 674 A CA -0.544 51.560 52.037 0.111 0.000 0.693 674 A CB 1.269 20.485 19.000 0.360 0.000 1.272 674 A HN 0.449 nan 8.150 nan 0.000 0.402 675 D N 1.967 122.407 120.400 0.067 0.000 2.443 675 D HA 0.172 5.120 4.640 0.513 0.000 0.221 675 D C 0.810 177.244 176.300 0.223 0.000 1.097 675 D CA -0.497 53.573 54.000 0.116 0.000 0.865 675 D CB 0.323 41.129 40.800 0.010 0.000 1.034 675 D HN 0.581 nan 8.370 nan 0.000 0.511 676 W N 3.836 125.178 121.300 0.069 0.000 2.318 676 W HA -0.278 4.690 4.660 0.514 0.000 0.313 676 W C 1.738 178.308 176.519 0.085 0.000 1.221 676 W CA 1.292 58.673 57.345 0.060 0.000 1.266 676 W CB -0.017 29.459 29.460 0.027 0.000 1.150 676 W HN 0.310 nan 8.180 nan 0.000 0.496 677 V N -0.448 119.794 119.914 0.546 0.000 2.546 677 V HA -0.318 4.109 4.120 0.513 0.000 0.254 677 V C 1.449 177.689 176.094 0.243 0.000 1.076 677 V CA 2.055 64.613 62.300 0.430 0.000 1.087 677 V CB -0.905 31.167 31.823 0.416 0.000 0.674 677 V HN 0.332 nan 8.190 nan 0.000 0.470 678 W N -1.583 119.708 121.300 -0.014 0.000 2.808 678 W HA 0.276 5.243 4.660 0.512 0.000 0.266 678 W C 2.115 178.527 176.519 -0.178 0.000 1.247 678 W CA -0.213 57.087 57.345 -0.075 0.000 1.440 678 W CB -0.067 29.370 29.460 -0.038 0.000 1.040 678 W HN 0.081 nan 8.180 nan 0.000 0.606 679 I N -0.073 120.472 120.570 -0.042 0.000 2.286 679 I HA -0.090 4.388 4.170 0.513 0.000 0.245 679 I C 0.746 176.669 176.117 -0.323 0.000 1.104 679 I CA 0.780 61.926 61.300 -0.258 0.000 1.397 679 I CB -1.694 36.078 38.000 -0.381 0.000 1.072 679 I HN -0.420 nan 8.210 nan 0.000 0.417 680 V N 4.288 123.913 119.914 -0.481 0.000 2.493 680 V HA 0.032 4.460 4.120 0.513 0.000 0.292 680 V C -1.813 174.099 176.094 -0.304 0.000 1.016 680 V CA -0.911 61.096 62.300 -0.488 0.000 1.097 680 V CB -0.256 31.052 31.823 -0.858 0.000 0.947 680 V HN 0.152 nan 8.190 nan 0.000 0.479 681 P HA 0.065 nan 4.420 nan 0.000 0.269 681 P C -1.861 175.296 177.300 -0.239 0.000 1.211 681 P CA -0.929 62.038 63.100 -0.222 0.000 0.781 681 P CB 0.001 31.571 31.700 -0.216 0.000 0.877 682 P HA 0.019 nan 4.420 nan 0.000 0.249 682 P C -0.107 177.062 177.300 -0.217 0.000 1.241 682 P CA 1.020 63.989 63.100 -0.219 0.000 0.781 682 P CB -0.089 31.481 31.700 -0.217 0.000 1.088 683 M N -4.962 114.472 119.600 -0.278 0.000 2.520 683 M HA 0.474 5.262 4.480 0.513 0.000 0.280 683 M C -0.345 175.795 176.300 -0.266 0.000 1.232 683 M CA -0.556 54.584 55.300 -0.266 0.000 0.892 683 M CB 1.745 34.159 32.600 -0.310 0.000 1.728 683 M HN -0.353 nan 8.290 nan 0.000 0.475 684 S N 0.485 116.090 115.700 -0.159 0.000 3.445 684 S HA -0.198 4.580 4.470 0.513 0.000 0.319 684 S C 1.172 175.707 174.600 -0.109 0.000 1.209 684 S CA 1.171 59.324 58.200 -0.079 0.000 0.934 684 S CB -2.062 61.163 63.200 0.042 0.000 0.999 684 S HN 1.339 nan 8.310 nan 0.000 0.582 685 G N 2.321 111.022 108.800 -0.165 0.000 2.833 685 G HA2 -0.423 3.845 3.960 0.513 0.000 0.226 685 G HA3 -0.423 3.845 3.960 0.513 0.000 0.226 685 G C 1.432 176.126 174.900 -0.344 0.000 1.228 685 G CA 2.070 47.057 45.100 -0.189 0.000 0.779 685 G HN 1.445 nan 8.290 nan 0.000 0.651 686 S N 0.737 115.951 115.700 -0.809 0.000 2.547 686 S HA 0.037 4.815 4.470 0.513 0.000 0.235 686 S C 2.086 176.595 174.600 -0.152 0.000 0.980 686 S CA 1.167 58.756 58.200 -1.018 0.000 0.941 686 S CB -0.409 62.082 63.200 -1.181 0.000 0.763 686 S HN 0.897 nan 8.310 nan 0.000 0.532 687 I N 0.146 120.698 120.570 -0.031 0.000 3.883 687 I HA 0.248 4.726 4.170 0.513 0.000 0.326 687 I C 0.275 176.523 176.117 0.218 0.000 1.283 687 I CA -0.326 61.052 61.300 0.131 0.000 1.161 687 I CB -0.328 37.751 38.000 0.132 0.000 1.012 687 I HN 0.184 nan 8.210 nan 0.000 0.421 688 T N -1.315 113.349 114.554 0.184 0.000 2.867 688 T HA 0.449 5.106 4.350 0.513 0.000 0.282 688 T C -1.488 173.361 174.700 0.248 0.000 1.000 688 T CA -1.916 60.310 62.100 0.209 0.000 1.042 688 T CB 1.609 70.548 68.868 0.119 0.000 0.973 688 T HN -0.091 nan 8.240 nan 0.000 0.465 689 P HA -0.154 nan 4.420 nan 0.000 0.216 689 P C 1.894 179.378 177.300 0.306 0.000 1.150 689 P CA 1.434 64.719 63.100 0.308 0.000 0.837 689 P CB -0.366 31.471 31.700 0.227 0.000 0.786 690 V N -3.548 116.499 119.914 0.222 0.000 2.828 690 V HA -0.221 4.207 4.120 0.513 0.000 0.260 690 V C 2.280 178.447 176.094 0.121 0.000 1.101 690 V CA 1.461 63.865 62.300 0.174 0.000 1.123 690 V CB -2.224 29.641 31.823 0.070 0.000 0.704 690 V HN -0.118 nan 8.190 nan 0.000 0.493 691 F N 1.659 121.577 119.950 -0.054 0.000 2.186 691 F HA -0.080 4.755 4.527 0.513 0.000 0.299 691 F C 2.454 178.342 175.800 0.147 0.000 1.090 691 F CA 2.174 60.139 58.000 -0.058 0.000 1.307 691 F CB -0.238 38.586 39.000 -0.293 0.000 1.019 691 F HN 0.298 nan 8.300 nan 0.000 0.489 692 H N -1.067 118.284 119.070 0.469 0.000 2.548 692 H HA 0.093 4.957 4.556 0.513 0.000 0.265 692 H C 0.436 175.977 175.328 0.355 0.000 0.969 692 H CA 0.247 56.531 56.048 0.394 0.000 1.155 692 H CB -0.236 29.760 29.762 0.389 0.000 1.394 692 H HN 0.233 nan 8.280 nan 0.000 0.570 693 Q N 2.228 122.269 119.800 0.403 0.000 2.314 693 Q HA 0.109 4.757 4.340 0.513 0.000 0.257 693 Q C -0.497 175.709 176.000 0.343 0.000 0.975 693 Q CA -0.158 55.837 55.803 0.319 0.000 0.933 693 Q CB 0.449 29.358 28.738 0.285 0.000 1.195 693 Q HN 0.252 nan 8.270 nan 0.000 0.426 694 E N 3.402 123.748 120.200 0.244 0.000 2.398 694 E HA 0.228 4.886 4.350 0.513 0.000 0.263 694 E C -0.520 176.201 176.600 0.203 0.000 1.046 694 E CA 0.304 56.818 56.400 0.190 0.000 0.908 694 E CB 0.766 30.554 29.700 0.147 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.431 695 M N 2.414 122.143 119.600 0.216 0.000 2.518 695 M HA 0.392 5.180 4.480 0.513 0.000 0.300 695 M C -1.043 175.370 176.300 0.188 0.000 1.175 695 M CA -0.663 54.785 55.300 0.246 0.000 0.890 695 M CB 1.772 34.574 32.600 0.337 0.000 1.710 695 M HN 0.230 nan 8.290 nan 0.000 0.453 696 L N 1.903 123.253 121.223 0.211 0.000 2.296 696 L HA 0.501 5.149 4.340 0.513 0.000 0.286 696 L C -0.515 176.447 176.870 0.152 0.000 1.023 696 L CA -0.355 54.611 54.840 0.209 0.000 0.812 696 L CB 1.466 43.704 42.059 0.300 0.000 1.223 696 L HN 0.717 nan 8.230 nan 0.000 0.421 697 N N 3.165 121.949 118.700 0.141 0.000 2.392 697 N HA 0.526 5.574 4.740 0.513 0.000 0.283 697 N C -1.736 173.861 175.510 0.144 0.000 1.003 697 N CA -0.428 52.638 53.050 0.027 0.000 0.892 697 N CB 1.363 39.874 38.487 0.040 0.000 1.193 697 N HN 0.458 nan 8.380 nan 0.000 0.487 698 Y N 0.073 120.388 120.300 0.025 0.000 2.638 698 Y HA 0.498 5.356 4.550 0.514 0.000 0.335 698 Y C -1.123 174.776 175.900 -0.002 0.000 1.155 698 Y CA -1.344 56.768 58.100 0.019 0.000 1.046 698 Y CB 0.869 39.353 38.460 0.041 0.000 1.303 698 Y HN 0.152 nan 8.280 nan 0.000 0.460 699 R N 2.500 123.095 120.500 0.159 0.000 2.229 699 R HA 0.587 5.235 4.340 0.513 0.000 0.332 699 R C -1.285 175.067 176.300 0.086 0.000 0.989 699 R CA -0.594 55.540 56.100 0.058 0.000 0.842 699 R CB 1.198 31.516 30.300 0.030 0.000 1.119 699 R HN 0.661 nan 8.270 nan 0.000 0.456 700 L N 1.272 122.518 121.223 0.038 0.000 2.334 700 L HA 0.504 5.152 4.340 0.513 0.000 0.272 700 L C 0.439 177.301 176.870 -0.014 0.000 1.020 700 L CA -0.674 54.188 54.840 0.038 0.000 0.812 700 L CB 2.159 44.240 42.059 0.035 0.000 1.264 700 L HN 0.475 nan 8.230 nan 0.000 0.439 701 T N 1.612 116.166 114.554 0.001 0.000 2.908 701 T HA 0.531 5.189 4.350 0.513 0.000 0.290 701 T C -2.587 172.127 174.700 0.023 0.000 1.034 701 T CA -1.720 60.368 62.100 -0.020 0.000 1.010 701 T CB 1.954 70.817 68.868 -0.009 0.000 1.068 701 T HN 0.234 nan 8.240 nan 0.000 0.481 702 P HA 0.238 nan 4.420 nan 0.000 0.267 702 P C -1.094 176.080 177.300 -0.210 0.000 1.200 702 P CA -0.087 62.935 63.100 -0.130 0.000 0.772 702 P CB 0.500 32.098 31.700 -0.169 0.000 0.855 703 S N 0.989 116.527 115.700 -0.270 0.000 2.697 703 S HA 0.673 5.451 4.470 0.513 0.000 0.289 703 S C -1.261 173.082 174.600 -0.428 0.000 1.149 703 S CA -0.822 57.197 58.200 -0.301 0.000 0.850 703 S CB 0.971 64.079 63.200 -0.154 0.000 1.151 703 S HN 0.158 nan 8.310 nan 0.000 0.491 704 F N 1.173 121.022 119.950 -0.168 0.000 2.411 704 F HA 0.558 5.392 4.527 0.512 0.000 0.352 704 F C 0.683 176.347 175.800 -0.226 0.000 1.123 704 F CA -0.415 57.475 58.000 -0.183 0.000 1.044 704 F CB 1.499 40.343 39.000 -0.261 0.000 1.135 704 F HN 0.493 nan 8.300 nan 0.000 0.461 705 E N 2.465 122.661 120.200 -0.006 0.000 2.281 705 E HA 0.315 4.973 4.350 0.513 0.000 0.262 705 E C -1.132 175.407 176.600 -0.100 0.000 0.933 705 E CA -0.850 55.489 56.400 -0.103 0.000 0.809 705 E CB 2.105 31.791 29.700 -0.023 0.000 1.242 705 E HN 0.482 nan 8.360 nan 0.000 0.418 706 Y N 0.612 120.923 120.300 0.019 0.000 2.334 706 Y HA 0.205 5.062 4.550 0.512 0.000 0.325 706 Y C 0.855 176.743 175.900 -0.020 0.000 1.308 706 Y CA -0.194 57.905 58.100 -0.002 0.000 1.389 706 Y CB 1.071 39.520 38.460 -0.019 0.000 1.328 706 Y HN 0.288 nan 8.280 nan 0.000 0.532 707 Q N -0.131 119.756 119.800 0.145 0.000 2.472 707 Q HA 0.480 5.128 4.340 0.513 0.000 0.281 707 Q C -3.153 172.801 176.000 -0.077 0.000 0.997 707 Q CA -2.466 53.348 55.803 0.019 0.000 0.828 707 Q CB 1.390 30.128 28.738 0.000 0.000 1.443 707 Q HN 0.279 nan 8.270 nan 0.000 0.390 708 P HA -0.016 nan 4.420 nan 0.000 0.261 708 P C -0.841 176.234 177.300 -0.375 0.000 1.173 708 P CA 0.258 63.229 63.100 -0.215 0.000 0.760 708 P CB 0.327 31.922 31.700 -0.176 0.000 0.783 709 D N 4.811 124.877 120.400 -0.558 0.000 2.533 709 D HA -0.052 4.895 4.640 0.513 0.000 0.236 709 D C -0.889 174.795 176.300 -1.027 0.000 1.137 709 D CA -0.859 52.533 54.000 -1.013 0.000 0.867 709 D CB 0.514 40.306 40.800 -1.681 0.000 1.170 709 D HN 0.297 nan 8.370 nan 0.000 0.474 710 P HA -0.168 nan 4.420 nan 0.000 0.217 710 P C 1.405 178.221 177.300 -0.806 0.000 1.148 710 P CA 1.342 63.900 63.100 -0.904 0.000 0.828 710 P CB -0.157 30.792 31.700 -1.251 0.000 0.783 711 W N 0.980 121.802 121.300 -0.797 0.000 2.465 711 W HA 0.049 5.013 4.660 0.508 0.000 0.268 711 W C 1.088 177.595 176.519 -0.019 0.000 1.242 711 W CA 0.454 57.601 57.345 -0.329 0.000 1.248 711 W CB -2.176 27.251 29.460 -0.055 0.000 1.118 711 W HN -0.156 nan 8.180 nan 0.000 0.587 712 N N 0.499 119.104 118.700 -0.158 0.000 2.362 712 N HA 0.046 5.094 4.740 0.513 0.000 0.204 712 N C 0.357 175.857 175.510 -0.017 0.000 1.166 712 N CA 1.274 54.311 53.050 -0.021 0.000 0.831 712 N CB 0.234 38.640 38.487 -0.135 0.000 1.008 712 N HN 0.326 nan 8.380 nan 0.000 0.472 713 T N -2.508 112.042 114.554 -0.007 0.000 3.151 713 T HA -0.036 4.622 4.350 0.513 0.000 0.257 713 T C 0.145 174.901 174.700 0.094 0.000 0.872 713 T CA -0.340 61.769 62.100 0.016 0.000 0.873 713 T CB 0.334 69.170 68.868 -0.053 0.000 1.272 713 T HN 0.195 nan 8.240 nan 0.000 0.543 714 H N 4.172 123.243 119.070 0.001 0.000 3.046 714 H HA 0.319 5.184 4.556 0.516 0.000 0.303 714 H C 0.191 175.549 175.328 0.050 0.000 1.002 714 H CA -0.542 55.498 56.048 -0.013 0.000 1.460 714 H CB 0.313 30.040 29.762 -0.058 0.000 1.493 714 H HN 0.130 nan 8.280 nan 0.000 0.559 715 V N 4.514 124.242 119.914 -0.310 0.000 2.276 715 V HA 0.165 4.593 4.120 0.513 0.000 0.249 715 V C 0.213 175.995 176.094 -0.520 0.000 1.160 715 V CA -1.161 60.999 62.300 -0.233 0.000 1.042 715 V CB -1.341 30.440 31.823 -0.070 0.000 1.224 715 V HN 0.578 nan 8.190 nan 0.000 0.496 716 W N 0.000 120.970 121.300 -0.549 0.000 2.388 716 W HA 0.000 4.965 4.660 0.509 0.000 0.303 716 W CA 0.000 57.123 57.345 -0.369 0.000 1.226 716 W CB 0.000 29.389 29.460 -0.119 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535