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 3n60_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.146 176.300 -0.256 0.000 0.893 299 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 299 R CB 0.000 30.332 30.300 0.054 0.000 0.687 300 F N 3.587 123.606 119.950 0.115 0.000 2.469 300 F HA 0.556 5.086 4.527 0.004 0.000 0.332 300 F C -0.041 175.802 175.800 0.072 0.000 1.103 300 F CA -0.670 57.404 58.000 0.123 0.000 0.979 300 F CB 1.603 40.641 39.000 0.063 0.000 1.137 300 F HN 0.090 nan 8.300 nan 0.000 0.463 301 L N 3.950 125.292 121.223 0.198 0.000 2.362 301 L HA 0.482 4.824 4.340 0.004 0.000 0.275 301 L C -0.606 176.334 176.870 0.116 0.000 0.998 301 L CA -0.903 53.963 54.840 0.043 0.000 0.820 301 L CB 1.939 43.871 42.059 -0.212 0.000 1.270 301 L HN 0.546 nan 8.230 nan 0.000 0.415 302 K N 3.247 123.694 120.400 0.078 0.000 2.156 302 K HA 0.576 4.898 4.320 0.004 0.000 0.271 302 K C -0.681 175.947 176.600 0.047 0.000 0.995 302 K CA -0.610 55.713 56.287 0.060 0.000 0.890 302 K CB 2.462 34.974 32.500 0.021 0.000 1.073 302 K HN 0.404 nan 8.250 nan 0.000 0.454 303 V N -0.594 119.331 119.914 0.019 0.000 2.715 303 V HA 0.587 4.709 4.120 0.004 0.000 0.310 303 V C -0.651 175.387 176.094 -0.094 0.000 1.054 303 V CA -0.922 61.379 62.300 0.000 0.000 0.928 303 V CB 1.748 33.602 31.823 0.052 0.000 1.007 303 V HN 0.784 nan 8.190 nan 0.000 0.437 304 K N 2.858 123.194 120.400 -0.107 0.000 2.318 304 K HA 0.448 4.770 4.320 0.004 0.000 0.249 304 K C -1.025 175.435 176.600 -0.234 0.000 0.942 304 K CA -0.768 55.352 56.287 -0.279 0.000 0.808 304 K CB 1.883 34.056 32.500 -0.545 0.000 1.189 304 K HN 0.925 nan 8.250 nan 0.000 0.428 305 N N 3.363 121.925 118.700 -0.231 0.000 2.425 305 N HA 0.111 4.854 4.740 0.004 0.000 0.268 305 N C -0.271 175.162 175.510 -0.128 0.000 0.991 305 N CA -0.284 52.729 53.050 -0.062 0.000 0.931 305 N CB 0.549 39.040 38.487 0.007 0.000 1.130 305 N HN 0.653 nan 8.380 nan 0.000 0.493 306 W N 2.078 123.465 121.300 0.145 0.000 3.047 306 W HA 0.099 4.761 4.660 0.003 0.000 0.250 306 W C 1.875 178.431 176.519 0.063 0.000 1.314 306 W CA -0.176 57.248 57.345 0.131 0.000 1.540 306 W CB 0.469 30.052 29.460 0.205 0.000 1.127 306 W HN 0.646 nan 8.180 nan 0.000 0.679 307 E N -0.304 120.001 120.200 0.176 0.000 2.102 307 E HA -0.092 4.261 4.350 0.004 0.000 0.190 307 E C 2.204 178.807 176.600 0.005 0.000 0.971 307 E CA 1.880 58.277 56.400 -0.005 0.000 0.821 307 E CB -0.112 29.544 29.700 -0.074 0.000 0.777 307 E HN 0.080 nan 8.360 nan 0.000 0.460 308 T N -2.927 111.630 114.554 0.004 0.000 3.044 308 T HA 0.156 4.509 4.350 0.004 0.000 0.260 308 T C 0.120 174.784 174.700 -0.059 0.000 1.019 308 T CA 0.345 62.431 62.100 -0.023 0.000 0.921 308 T CB 0.136 68.993 68.868 -0.018 0.000 1.053 308 T HN -0.014 nan 8.240 nan 0.000 0.533 309 D N 0.347 120.687 120.400 -0.100 0.000 3.028 309 D HA -0.134 4.509 4.640 0.004 0.000 0.211 309 D C 0.005 176.204 176.300 -0.167 0.000 1.136 309 D CA 0.628 54.525 54.000 -0.171 0.000 0.987 309 D CB -1.952 38.773 40.800 -0.126 0.000 1.128 309 D HN 0.465 nan 8.370 nan 0.000 0.406 310 V N 0.878 120.713 119.914 -0.131 0.000 2.540 310 V HA 0.082 4.205 4.120 0.004 0.000 0.297 310 V C 0.929 176.923 176.094 -0.166 0.000 1.024 310 V CA 0.081 62.306 62.300 -0.126 0.000 1.105 310 V CB 1.409 33.172 31.823 -0.100 0.000 0.938 310 V HN -0.054 nan 8.190 nan 0.000 0.482 311 V N 7.219 127.039 119.914 -0.157 0.000 2.459 311 V HA 0.534 4.656 4.120 0.004 0.000 0.295 311 V C -0.049 175.951 176.094 -0.156 0.000 1.029 311 V CA -0.490 61.713 62.300 -0.163 0.000 0.874 311 V CB 1.666 33.405 31.823 -0.141 0.000 0.985 311 V HN 0.629 nan 8.190 nan 0.000 0.438 312 L N 3.269 124.372 121.223 -0.199 0.000 2.323 312 L HA 0.722 5.064 4.340 0.004 0.000 0.265 312 L C -0.198 176.645 176.870 -0.044 0.000 1.012 312 L CA -0.501 54.195 54.840 -0.239 0.000 0.820 312 L CB 2.602 44.226 42.059 -0.726 0.000 1.334 312 L HN 0.522 nan 8.230 nan 0.000 0.427 313 T N -0.161 114.486 114.554 0.155 0.000 2.786 313 T HA 0.218 4.570 4.350 0.004 0.000 0.283 313 T C -0.936 174.034 174.700 0.451 0.000 0.992 313 T CA -0.477 61.789 62.100 0.276 0.000 0.954 313 T CB 1.500 70.495 68.868 0.211 0.000 0.934 313 T HN 0.444 nan 8.240 nan 0.000 0.440 314 D N 2.430 123.077 120.400 0.412 0.000 2.329 314 D HA 0.213 4.856 4.640 0.004 0.000 0.232 314 D C 0.870 177.336 176.300 0.277 0.000 1.088 314 D CA -0.345 53.835 54.000 0.300 0.000 0.835 314 D CB 1.535 42.505 40.800 0.284 0.000 1.078 314 D HN 0.624 nan 8.370 nan 0.000 0.495 315 T N 1.143 115.756 114.554 0.099 0.000 2.971 315 T HA -0.031 4.321 4.350 0.004 0.000 0.252 315 T C 1.814 176.340 174.700 -0.290 0.000 1.022 315 T CA -0.256 61.763 62.100 -0.134 0.000 0.980 315 T CB 0.131 68.891 68.868 -0.180 0.000 1.044 315 T HN 0.249 nan 8.240 nan 0.000 0.501 316 L N 3.143 124.268 121.223 -0.162 0.000 2.265 316 L HA -0.063 4.280 4.340 0.004 0.000 0.215 316 L C 2.533 179.191 176.870 -0.353 0.000 1.117 316 L CA 1.635 56.365 54.840 -0.182 0.000 0.782 316 L CB -0.884 41.142 42.059 -0.055 0.000 0.914 316 L HN 0.565 nan 8.230 nan 0.000 0.441 317 H N -1.307 117.434 119.070 -0.549 0.000 2.489 317 H HA -0.138 4.421 4.556 0.004 0.000 0.293 317 H C 1.940 176.948 175.328 -0.533 0.000 1.066 317 H CA 1.414 56.852 56.048 -1.016 0.000 1.305 317 H CB -0.772 28.466 29.762 -0.872 0.000 1.386 317 H HN 0.427 nan 8.280 nan 0.000 0.551 318 L N 0.528 121.163 121.223 -0.980 0.000 2.265 318 L HA -0.118 4.224 4.340 0.004 0.000 0.215 318 L C 1.837 178.511 176.870 -0.327 0.000 1.117 318 L CA 1.019 55.497 54.840 -0.604 0.000 0.782 318 L CB -0.249 41.468 42.059 -0.571 0.000 0.914 318 L HN 0.108 nan 8.230 nan 0.000 0.441 319 K N -0.380 119.852 120.400 -0.280 0.000 2.444 319 K HA 0.143 4.465 4.320 0.004 0.000 0.193 319 K C 0.801 177.346 176.600 -0.092 0.000 1.024 319 K CA 0.056 56.255 56.287 -0.148 0.000 1.077 319 K CB 0.183 32.623 32.500 -0.101 0.000 0.833 319 K HN 0.048 nan 8.250 nan 0.000 0.517 320 S N 0.823 116.445 115.700 -0.130 0.000 2.585 320 S HA 0.160 4.633 4.470 0.004 0.000 0.273 320 S C 1.049 175.642 174.600 -0.012 0.000 1.339 320 S CA 0.193 58.374 58.200 -0.032 0.000 1.028 320 S CB 0.656 63.823 63.200 -0.055 0.000 0.906 320 S HN 0.514 nan 8.310 nan 0.000 0.528 321 T N 2.212 116.780 114.554 0.024 0.000 3.216 321 T HA 0.373 4.726 4.350 0.004 0.000 0.167 321 T C 0.867 175.579 174.700 0.020 0.000 0.905 321 T CA -0.482 61.627 62.100 0.015 0.000 1.042 321 T CB -0.982 67.897 68.868 0.018 0.000 1.787 321 T HN 0.471 nan 8.240 nan 0.000 0.355 322 L N 1.727 122.963 121.223 0.022 0.000 2.347 322 L HA 0.223 4.566 4.340 0.004 0.000 0.249 322 L C 0.686 177.573 176.870 0.028 0.000 1.260 322 L CA 0.103 54.955 54.840 0.020 0.000 0.815 322 L CB -0.330 41.736 42.059 0.011 0.000 1.096 322 L HN 0.503 nan 8.230 nan 0.000 0.604 323 E N -1.386 118.829 120.200 0.026 0.000 2.232 323 E HA 0.203 4.555 4.350 0.004 0.000 0.265 323 E C 0.441 177.062 176.600 0.035 0.000 1.001 323 E CA 0.102 56.520 56.400 0.031 0.000 0.870 323 E CB 1.503 31.220 29.700 0.028 0.000 1.175 323 E HN 0.705 nan 8.360 nan 0.000 0.407 324 T N -2.035 112.543 114.554 0.041 0.000 3.037 324 T HA 0.237 4.589 4.350 0.004 0.000 0.251 324 T C 1.401 176.124 174.700 0.040 0.000 1.079 324 T CA 0.406 62.532 62.100 0.042 0.000 1.067 324 T CB 0.256 69.156 68.868 0.053 0.000 0.948 324 T HN 0.762 nan 8.240 nan 0.000 0.496 325 G N 0.566 109.389 108.800 0.039 0.000 2.268 325 G HA2 -0.266 3.696 3.960 0.004 0.000 0.240 325 G HA3 -0.266 3.696 3.960 0.004 0.000 0.240 325 G C 0.339 175.264 174.900 0.041 0.000 1.010 325 G CA -0.131 44.994 45.100 0.042 0.000 0.618 325 G HN 0.754 nan 8.290 nan 0.000 0.516 326 C N 1.643 120.967 119.300 0.039 0.000 2.520 326 C HA 0.841 5.303 4.460 0.004 0.000 0.376 326 C C 1.071 176.079 174.990 0.030 0.000 1.268 326 C CA 0.592 59.631 59.018 0.035 0.000 2.414 326 C CB 0.850 28.609 27.740 0.032 0.000 2.521 326 C HN 1.026 nan 8.230 nan 0.000 0.618 327 T N -1.322 113.248 114.554 0.028 0.000 2.804 327 T HA 0.409 4.762 4.350 0.004 0.000 0.290 327 T C 0.243 174.929 174.700 -0.024 0.000 1.099 327 T CA -0.521 61.588 62.100 0.015 0.000 1.011 327 T CB 1.076 69.975 68.868 0.051 0.000 1.291 327 T HN 0.518 nan 8.240 nan 0.000 0.523 328 E N -0.491 119.650 120.200 -0.099 0.000 2.409 328 E HA 0.046 4.398 4.350 0.004 0.000 0.198 328 E C 1.232 177.674 176.600 -0.263 0.000 1.024 328 E CA 1.189 57.469 56.400 -0.200 0.000 0.861 328 E CB -0.419 29.111 29.700 -0.282 0.000 0.788 328 E HN 0.799 nan 8.360 nan 0.000 0.521 329 H N -1.046 118.028 119.070 0.007 0.000 2.553 329 H HA 0.397 4.956 4.556 0.004 0.000 0.276 329 H C 0.020 175.352 175.328 0.006 0.000 0.979 329 H CA 0.007 56.059 56.048 0.006 0.000 1.268 329 H CB 1.037 30.803 29.762 0.007 0.000 1.450 329 H HN 0.021 nan 8.280 nan 0.000 0.527 330 I N 0.561 121.196 120.570 0.109 0.000 2.534 330 I HA 0.217 4.389 4.170 0.004 0.000 0.288 330 I C -1.287 174.856 176.117 0.043 0.000 1.077 330 I CA -0.916 60.426 61.300 0.069 0.000 1.051 330 I CB 1.400 39.442 38.000 0.069 0.000 1.234 330 I HN 0.133 nan 8.210 nan 0.000 0.425 331 C N 7.969 127.287 119.300 0.031 0.000 2.307 331 C HA 0.517 4.980 4.460 0.004 0.000 0.340 331 C C 0.796 175.806 174.990 0.033 0.000 1.275 331 C CA -0.519 58.514 59.018 0.025 0.000 1.811 331 C CB 0.221 27.967 27.740 0.010 0.000 2.372 331 C HN 0.834 nan 8.230 nan 0.000 0.531 332 M N 5.134 124.759 119.600 0.041 0.000 2.673 332 M HA 0.196 4.679 4.480 0.004 0.000 0.334 332 M C 1.768 178.107 176.300 0.065 0.000 1.211 332 M CA 0.044 55.375 55.300 0.052 0.000 0.962 332 M CB -0.033 32.599 32.600 0.053 0.000 1.343 332 M HN 1.001 nan 8.290 nan 0.000 0.511 333 G N 1.366 110.202 108.800 0.060 0.000 2.499 333 G HA2 -0.210 3.752 3.960 0.004 0.000 0.221 333 G HA3 -0.210 3.752 3.960 0.004 0.000 0.221 333 G C 1.388 176.361 174.900 0.120 0.000 1.109 333 G CA 1.470 46.618 45.100 0.079 0.000 0.749 333 G HN 0.587 nan 8.290 nan 0.000 0.568 334 S N -0.423 115.342 115.700 0.109 0.000 2.572 334 S HA 0.394 4.867 4.470 0.004 0.000 0.228 334 S C 0.512 175.198 174.600 0.143 0.000 0.963 334 S CA -0.660 57.625 58.200 0.141 0.000 0.939 334 S CB 0.159 63.423 63.200 0.107 0.000 0.804 334 S HN 0.011 nan 8.310 nan 0.000 0.480 335 I N 2.794 123.440 120.570 0.127 0.000 2.371 335 I HA 0.244 4.417 4.170 0.004 0.000 0.290 335 I C 1.482 177.699 176.117 0.168 0.000 1.028 335 I CA -0.359 61.014 61.300 0.121 0.000 1.345 335 I CB 0.584 38.637 38.000 0.089 0.000 1.407 335 I HN 0.223 nan 8.210 nan 0.000 0.501 336 M N 6.341 126.051 119.600 0.184 0.000 2.132 336 M HA 0.018 4.500 4.480 0.004 0.000 0.263 336 M C 0.631 177.069 176.300 0.230 0.000 1.065 336 M CA 1.543 57.000 55.300 0.260 0.000 1.122 336 M CB -0.433 32.309 32.600 0.237 0.000 1.365 336 M HN 0.391 nan 8.290 nan 0.000 0.411 337 L N 0.489 121.796 121.223 0.140 0.000 2.442 337 L HA 0.445 4.787 4.340 0.004 0.000 0.261 337 L C -2.395 174.536 176.870 0.101 0.000 1.000 337 L CA -1.607 53.320 54.840 0.144 0.000 0.882 337 L CB 0.412 42.504 42.059 0.054 0.000 1.207 337 L HN -0.021 nan 8.230 nan 0.000 0.443 349 R N 3.168 123.672 120.500 0.007 0.000 2.490 349 R HA 0.618 4.960 4.340 0.004 0.000 0.280 349 R C 0.036 176.351 176.300 0.026 0.000 1.077 349 R CA 0.129 56.239 56.100 0.017 0.000 1.065 349 R CB 1.251 31.563 30.300 0.019 0.000 1.003 349 R HN 0.876 nan 8.270 nan 0.000 0.470 350 T N 2.032 116.604 114.554 0.029 0.000 2.910 350 T HA 0.111 4.463 4.350 0.004 0.000 0.293 350 T C 1.126 175.855 174.700 0.048 0.000 1.015 350 T CA -0.806 61.314 62.100 0.033 0.000 1.094 350 T CB 1.286 70.171 68.868 0.028 0.000 0.968 350 T HN 0.451 nan 8.240 nan 0.000 0.521 351 K N 1.055 121.485 120.400 0.050 0.000 2.144 351 K HA -0.274 4.049 4.320 0.004 0.000 0.209 351 K C 1.879 178.525 176.600 0.077 0.000 1.047 351 K CA 2.074 58.400 56.287 0.065 0.000 0.927 351 K CB -0.223 32.301 32.500 0.041 0.000 0.716 351 K HN 0.724 nan 8.250 nan 0.000 0.454 352 D N 0.996 121.429 120.400 0.054 0.000 2.103 352 D HA -0.208 4.435 4.640 0.004 0.000 0.190 352 D C 2.036 178.375 176.300 0.065 0.000 0.997 352 D CA 1.897 55.929 54.000 0.053 0.000 0.833 352 D CB 0.037 40.858 40.800 0.034 0.000 0.961 352 D HN 0.377 nan 8.370 nan 0.000 0.447 353 Q N -0.710 119.122 119.800 0.055 0.000 2.311 353 Q HA -0.045 4.297 4.340 0.004 0.000 0.203 353 Q C 2.163 178.199 176.000 0.060 0.000 0.954 353 Q CA 0.395 56.228 55.803 0.050 0.000 0.885 353 Q CB -0.165 28.595 28.738 0.036 0.000 0.963 353 Q HN 0.310 nan 8.270 nan 0.000 0.471 354 L N 0.327 121.598 121.223 0.081 0.000 2.044 354 L HA -0.005 4.338 4.340 0.004 0.000 0.205 354 L C 2.096 179.016 176.870 0.084 0.000 1.075 354 L CA 1.425 56.322 54.840 0.095 0.000 0.747 354 L CB -0.621 41.512 42.059 0.124 0.000 0.903 354 L HN 0.165 nan 8.230 nan 0.000 0.435 355 F N 1.624 121.569 119.950 -0.008 0.000 2.134 355 F HA -0.084 4.446 4.527 0.004 0.000 0.299 355 F C -0.560 175.226 175.800 -0.023 0.000 1.097 355 F CA 1.421 59.394 58.000 -0.045 0.000 1.264 355 F CB -1.481 37.484 39.000 -0.058 0.000 1.001 355 F HN 0.171 nan 8.300 nan 0.000 0.479 356 P HA -0.194 nan 4.420 nan 0.000 0.216 356 P C 2.145 179.366 177.300 -0.132 0.000 1.150 356 P CA 1.662 64.698 63.100 -0.106 0.000 0.837 356 P CB -0.237 31.468 31.700 0.009 0.000 0.786 357 L N -0.701 120.480 121.223 -0.069 0.000 2.046 357 L HA -0.151 4.191 4.340 0.004 0.000 0.208 357 L C 2.736 179.603 176.870 -0.005 0.000 1.077 357 L CA 1.682 56.515 54.840 -0.013 0.000 0.747 357 L CB -1.195 40.879 42.059 0.026 0.000 0.896 357 L HN -0.040 nan 8.230 nan 0.000 0.432 358 A N 0.241 122.991 122.820 -0.117 0.000 1.873 358 A HA -0.250 4.072 4.320 0.004 0.000 0.215 358 A C 2.379 179.838 177.584 -0.207 0.000 1.186 358 A CA 1.955 53.907 52.037 -0.143 0.000 0.616 358 A CB -0.445 18.244 19.000 -0.517 0.000 0.823 358 A HN 0.318 nan 8.150 nan 0.000 0.442 359 K N -0.203 119.877 120.400 -0.534 0.000 2.009 359 K HA -0.227 4.096 4.320 0.004 0.000 0.210 359 K C 1.994 178.523 176.600 -0.118 0.000 1.049 359 K CA 1.804 57.833 56.287 -0.430 0.000 0.929 359 K CB -0.291 31.864 32.500 -0.576 0.000 0.714 359 K HN 0.566 nan 8.250 nan 0.000 0.440 360 E N -0.483 119.677 120.200 -0.068 0.000 2.095 360 E HA -0.270 4.083 4.350 0.004 0.000 0.212 360 E C 1.870 178.518 176.600 0.079 0.000 1.044 360 E CA 2.060 58.476 56.400 0.028 0.000 0.857 360 E CB -0.298 29.427 29.700 0.042 0.000 0.764 360 E HN 0.405 nan 8.360 nan 0.000 0.462 361 F N 0.896 120.849 119.950 0.004 0.000 2.134 361 F HA -0.142 4.387 4.527 0.004 0.000 0.299 361 F C 1.930 177.780 175.800 0.084 0.000 1.097 361 F CA 1.273 59.307 58.000 0.056 0.000 1.264 361 F CB -0.167 38.876 39.000 0.073 0.000 1.001 361 F HN -0.052 nan 8.300 nan 0.000 0.479 362 L N -0.210 120.912 121.223 -0.169 0.000 2.179 362 L HA -0.133 4.209 4.340 0.004 0.000 0.208 362 L C 2.065 178.917 176.870 -0.030 0.000 1.096 362 L CA 0.950 55.718 54.840 -0.121 0.000 0.779 362 L CB -0.817 41.305 42.059 0.104 0.000 0.922 362 L HN 0.029 nan 8.230 nan 0.000 0.443 363 D N 0.137 120.564 120.400 0.045 0.000 2.104 363 D HA -0.214 4.429 4.640 0.004 0.000 0.194 363 D C 2.276 178.610 176.300 0.056 0.000 0.994 363 D CA 1.228 55.314 54.000 0.143 0.000 0.830 363 D CB -0.142 40.849 40.800 0.318 0.000 0.959 363 D HN 0.356 nan 8.370 nan 0.000 0.452 364 Q N -0.930 118.832 119.800 -0.063 0.000 2.084 364 Q HA -0.186 4.157 4.340 0.004 0.000 0.202 364 Q C 2.048 177.848 176.000 -0.333 0.000 0.978 364 Q CA 1.080 56.813 55.803 -0.116 0.000 0.844 364 Q CB -0.225 28.483 28.738 -0.050 0.000 0.898 364 Q HN 0.407 nan 8.270 nan 0.000 0.426 365 Y N -0.177 119.672 120.300 -0.751 0.000 2.145 365 Y HA -0.278 4.275 4.550 0.004 0.000 0.286 365 Y C 1.617 177.047 175.900 -0.784 0.000 1.145 365 Y CA 1.512 58.909 58.100 -1.172 0.000 1.148 365 Y CB -0.389 37.294 38.460 -1.294 0.000 0.981 365 Y HN 0.075 nan 8.280 nan 0.000 0.507 366 Y N -0.234 119.620 120.300 -0.743 0.000 2.242 366 Y HA -0.184 4.369 4.550 0.004 0.000 0.291 366 Y C 2.840 178.486 175.900 -0.424 0.000 1.137 366 Y CA 1.636 59.300 58.100 -0.725 0.000 1.181 366 Y CB -0.701 37.172 38.460 -0.979 0.000 0.989 366 Y HN 0.077 nan 8.280 nan 0.000 0.527 367 S N -0.203 115.450 115.700 -0.079 0.000 2.368 367 S HA -0.306 4.167 4.470 0.004 0.000 0.226 367 S C 2.336 176.839 174.600 -0.160 0.000 1.044 367 S CA 1.954 60.123 58.200 -0.053 0.000 1.062 367 S CB -0.839 62.328 63.200 -0.055 0.000 0.931 367 S HN 0.687 nan 8.310 nan 0.000 0.440 368 S N 2.412 117.959 115.700 -0.255 0.000 2.387 368 S HA -0.143 4.330 4.470 0.004 0.000 0.230 368 S C 1.779 176.249 174.600 -0.216 0.000 1.035 368 S CA 1.477 59.574 58.200 -0.172 0.000 1.014 368 S CB -0.981 62.167 63.200 -0.087 0.000 0.836 368 S HN 0.747 nan 8.310 nan 0.000 0.466 369 I N -2.026 118.293 120.570 -0.419 0.000 3.735 369 I HA 0.321 4.493 4.170 0.004 0.000 0.310 369 I C 0.120 176.121 176.117 -0.193 0.000 1.270 369 I CA -0.206 60.887 61.300 -0.345 0.000 1.207 369 I CB -0.599 37.077 38.000 -0.541 0.000 1.013 369 I HN 0.045 nan 8.210 nan 0.000 0.452 370 K N 1.811 122.131 120.400 -0.133 0.000 3.096 370 K HA -0.145 4.178 4.320 0.004 0.000 0.266 370 K C -0.234 176.357 176.600 -0.014 0.000 1.043 370 K CA 0.345 56.601 56.287 -0.052 0.000 0.758 370 K CB -1.038 31.439 32.500 -0.038 0.000 1.260 370 K HN 0.500 nan 8.250 nan 0.000 0.481 371 R N 0.090 120.590 120.500 0.001 0.000 2.668 371 R HA 0.164 4.506 4.340 0.004 0.000 0.435 371 R C -0.337 176.046 176.300 0.138 0.000 1.059 371 R CA -0.399 55.751 56.100 0.084 0.000 1.073 371 R CB -0.135 30.243 30.300 0.129 0.000 1.401 371 R HN 0.177 nan 8.270 nan 0.000 0.590 372 F N 0.958 120.904 119.950 -0.006 0.000 2.504 372 F HA 0.310 4.840 4.527 0.004 0.000 0.369 372 F C 1.435 177.325 175.800 0.150 0.000 1.082 372 F CA 1.622 59.650 58.000 0.046 0.000 1.216 372 F CB 0.806 39.805 39.000 -0.001 0.000 1.108 372 F HN 0.556 nan 8.300 nan 0.000 0.554 373 G N 3.025 111.817 108.800 -0.013 0.000 2.179 373 G HA2 -0.306 3.656 3.960 0.004 0.000 0.260 373 G HA3 -0.306 3.656 3.960 0.004 0.000 0.260 373 G C 0.344 175.201 174.900 -0.072 0.000 0.977 373 G CA 0.279 45.307 45.100 -0.120 0.000 0.641 373 G HN 1.132 nan 8.290 nan 0.000 0.533 374 S N -0.370 115.323 115.700 -0.011 0.000 2.606 374 S HA 0.418 4.890 4.470 0.004 0.000 0.257 374 S C 1.444 175.998 174.600 -0.077 0.000 1.327 374 S CA 0.739 58.929 58.200 -0.016 0.000 0.984 374 S CB 1.483 64.702 63.200 0.032 0.000 0.941 374 S HN 0.518 nan 8.310 nan 0.000 0.576 375 K N 0.589 120.959 120.400 -0.050 0.000 2.026 375 K HA -0.119 4.203 4.320 0.004 0.000 0.208 375 K C 2.361 178.915 176.600 -0.076 0.000 1.048 375 K CA 1.298 57.547 56.287 -0.064 0.000 0.929 375 K CB -0.979 31.501 32.500 -0.033 0.000 0.713 375 K HN 0.757 nan 8.250 nan 0.000 0.439 376 A N 0.802 123.604 122.820 -0.031 0.000 1.917 376 A HA -0.266 4.056 4.320 0.004 0.000 0.219 376 A C 2.050 179.508 177.584 -0.209 0.000 1.182 376 A CA 1.965 54.002 52.037 -0.001 0.000 0.633 376 A CB -1.062 18.030 19.000 0.153 0.000 0.819 376 A HN 0.652 nan 8.150 nan 0.000 0.448 377 H N -1.310 117.382 119.070 -0.630 0.000 2.267 377 H HA -0.144 4.414 4.556 0.004 0.000 0.297 377 H C 2.095 177.039 175.328 -0.641 0.000 1.080 377 H CA 1.655 56.981 56.048 -1.204 0.000 1.278 377 H CB -0.075 29.116 29.762 -0.952 0.000 1.365 377 H HN 0.351 nan 8.280 nan 0.000 0.489 378 M N 0.701 120.049 119.600 -0.419 0.000 2.175 378 M HA -0.135 4.347 4.480 0.004 0.000 0.264 378 M C 1.635 177.810 176.300 -0.208 0.000 1.063 378 M CA 1.091 56.172 55.300 -0.365 0.000 1.119 378 M CB -0.744 31.687 32.600 -0.281 0.000 1.377 378 M HN 0.310 nan 8.290 nan 0.000 0.415 379 D N -0.088 120.222 120.400 -0.149 0.000 2.144 379 D HA -0.145 4.497 4.640 0.004 0.000 0.199 379 D C 2.125 178.396 176.300 -0.049 0.000 0.984 379 D CA 1.029 54.982 54.000 -0.078 0.000 0.834 379 D CB -0.204 40.570 40.800 -0.043 0.000 0.955 379 D HN 0.131 nan 8.370 nan 0.000 0.465 380 R N 0.544 121.007 120.500 -0.063 0.000 2.073 380 R HA 0.038 4.380 4.340 0.004 0.000 0.229 380 R C 2.236 178.547 176.300 0.019 0.000 1.120 380 R CA 0.822 56.931 56.100 0.016 0.000 0.967 380 R CB -0.761 29.590 30.300 0.085 0.000 0.862 380 R HN 0.170 nan 8.270 nan 0.000 0.436 381 L N 0.179 121.379 121.223 -0.038 0.000 1.990 381 L HA -0.208 4.135 4.340 0.004 0.000 0.213 381 L C 2.543 179.466 176.870 0.088 0.000 1.072 381 L CA 2.164 57.029 54.840 0.043 0.000 0.755 381 L CB -0.606 41.431 42.059 -0.036 0.000 0.889 381 L HN 0.367 nan 8.230 nan 0.000 0.432 382 E N 0.064 120.255 120.200 -0.015 0.000 2.051 382 E HA -0.285 4.068 4.350 0.004 0.000 0.192 382 E C 2.151 178.736 176.600 -0.024 0.000 0.991 382 E CA 1.345 57.717 56.400 -0.047 0.000 0.799 382 E CB 0.015 29.673 29.700 -0.070 0.000 0.748 382 E HN 0.417 nan 8.360 nan 0.000 0.449 383 E N -0.118 120.083 120.200 0.001 0.000 2.097 383 E HA -0.207 4.146 4.350 0.004 0.000 0.196 383 E C 2.044 178.670 176.600 0.044 0.000 1.000 383 E CA 1.508 57.922 56.400 0.024 0.000 0.804 383 E CB 0.113 29.839 29.700 0.043 0.000 0.740 383 E HN 0.157 nan 8.360 nan 0.000 0.454 384 V N 1.927 121.876 119.914 0.057 0.000 2.307 384 V HA -0.269 3.853 4.120 0.004 0.000 0.245 384 V C 2.458 178.585 176.094 0.055 0.000 1.045 384 V CA 1.971 64.287 62.300 0.026 0.000 1.024 384 V CB -0.891 30.869 31.823 -0.105 0.000 0.651 384 V HN 0.459 nan 8.190 nan 0.000 0.449 385 N N 0.617 119.375 118.700 0.098 0.000 2.060 385 N HA -0.279 4.463 4.740 0.004 0.000 0.195 385 N C 1.820 177.246 175.510 -0.139 0.000 1.028 385 N CA 1.966 54.907 53.050 -0.182 0.000 0.861 385 N CB -0.037 38.150 38.487 -0.501 0.000 1.029 385 N HN 0.524 nan 8.380 nan 0.000 0.428 386 K N 0.365 120.715 120.400 -0.082 0.000 2.228 386 K HA -0.063 4.259 4.320 0.004 0.000 0.202 386 K C 1.951 178.545 176.600 -0.010 0.000 1.051 386 K CA 0.654 56.907 56.287 -0.057 0.000 0.960 386 K CB -0.005 32.468 32.500 -0.046 0.000 0.743 386 K HN 0.324 nan 8.250 nan 0.000 0.458 387 E N 1.423 121.638 120.200 0.026 0.000 2.072 387 E HA -0.134 4.219 4.350 0.004 0.000 0.190 387 E C 1.918 178.564 176.600 0.077 0.000 0.982 387 E CA 0.780 57.219 56.400 0.065 0.000 0.803 387 E CB 0.052 29.822 29.700 0.116 0.000 0.755 387 E HN 0.201 nan 8.360 nan 0.000 0.453 388 I N 1.692 122.313 120.570 0.085 0.000 2.163 388 I HA -0.333 3.839 4.170 0.004 0.000 0.243 388 I C 2.664 178.804 176.117 0.039 0.000 1.085 388 I CA 1.881 63.235 61.300 0.091 0.000 1.347 388 I CB -0.541 37.529 38.000 0.116 0.000 1.044 388 I HN 0.310 nan 8.210 nan 0.000 0.408 389 E N 1.185 121.382 120.200 -0.006 0.000 2.070 389 E HA -0.287 4.065 4.350 0.004 0.000 0.197 389 E C 2.067 178.663 176.600 -0.005 0.000 1.004 389 E CA 2.212 58.597 56.400 -0.024 0.000 0.805 389 E CB -0.303 29.362 29.700 -0.058 0.000 0.744 389 E HN 0.523 nan 8.360 nan 0.000 0.451 390 S N -0.675 115.026 115.700 0.002 0.000 2.492 390 S HA -0.009 4.464 4.470 0.004 0.000 0.218 390 S C 1.989 176.598 174.600 0.014 0.000 1.016 390 S CA 0.676 58.879 58.200 0.005 0.000 0.916 390 S CB 0.189 63.391 63.200 0.003 0.000 0.791 390 S HN 0.479 nan 8.310 nan 0.000 0.513 391 T N -3.191 111.379 114.554 0.027 0.000 2.985 391 T HA 0.368 4.720 4.350 0.004 0.000 0.254 391 T C 0.855 175.575 174.700 0.032 0.000 1.021 391 T CA 0.662 62.780 62.100 0.029 0.000 0.957 391 T CB -0.135 68.756 68.868 0.038 0.000 1.047 391 T HN 0.293 nan 8.240 nan 0.000 0.511 392 S N -0.396 115.330 115.700 0.043 0.000 2.857 392 S HA -0.147 4.325 4.470 0.004 0.000 0.268 392 S C 0.291 174.936 174.600 0.075 0.000 1.297 392 S CA 1.485 59.714 58.200 0.048 0.000 1.280 392 S CB -1.761 61.456 63.200 0.028 0.000 1.562 392 S HN 0.984 nan 8.310 nan 0.000 0.661 393 T N -0.964 113.650 114.554 0.099 0.000 2.647 393 T HA 0.734 5.086 4.350 0.004 0.000 0.295 393 T C -1.898 172.957 174.700 0.258 0.000 1.126 393 T CA 0.010 62.192 62.100 0.137 0.000 1.040 393 T CB 1.563 70.444 68.868 0.021 0.000 1.472 393 T HN 0.615 nan 8.240 nan 0.000 0.500 394 Y N -0.657 119.649 120.300 0.011 0.000 2.689 394 Y HA 0.786 5.338 4.550 0.004 0.000 0.333 394 Y C -1.403 174.508 175.900 0.019 0.000 1.208 394 Y CA -1.290 56.826 58.100 0.028 0.000 1.055 394 Y CB 1.024 39.520 38.460 0.061 0.000 1.304 394 Y HN 0.312 nan 8.280 nan 0.000 0.455 395 Q N 2.432 122.230 119.800 -0.004 0.000 2.282 395 Q HA 0.464 4.806 4.340 0.004 0.000 0.260 395 Q C -0.870 175.125 176.000 -0.009 0.000 0.964 395 Q CA -0.734 55.023 55.803 -0.077 0.000 0.880 395 Q CB 2.604 31.347 28.738 0.008 0.000 1.286 395 Q HN 0.787 nan 8.270 nan 0.000 0.445 396 L N 2.495 123.676 121.223 -0.070 0.000 2.397 396 L HA 0.188 4.530 4.340 0.004 0.000 0.271 396 L C 0.762 177.649 176.870 0.028 0.000 1.148 396 L CA -0.547 54.306 54.840 0.022 0.000 0.825 396 L CB 0.339 42.385 42.059 -0.022 0.000 1.117 396 L HN 0.217 nan 8.230 nan 0.000 0.456 397 K N 1.684 122.105 120.400 0.036 0.000 2.336 397 K HA -0.010 4.312 4.320 0.004 0.000 0.262 397 K C 0.595 177.175 176.600 -0.034 0.000 0.992 397 K CA -0.162 56.126 56.287 0.002 0.000 0.927 397 K CB 0.404 32.898 32.500 -0.009 0.000 0.956 397 K HN 0.446 nan 8.250 nan 0.000 0.495 398 D N 0.714 121.097 120.400 -0.028 0.000 2.123 398 D HA -0.152 4.490 4.640 0.004 0.000 0.196 398 D C 1.616 177.890 176.300 -0.045 0.000 0.992 398 D CA 2.084 56.060 54.000 -0.040 0.000 0.833 398 D CB -0.361 40.424 40.800 -0.025 0.000 0.954 398 D HN 0.723 nan 8.370 nan 0.000 0.455 399 T N -0.607 113.921 114.554 -0.042 0.000 2.720 399 T HA -0.175 4.177 4.350 0.004 0.000 0.268 399 T C 1.828 176.465 174.700 -0.105 0.000 1.037 399 T CA 1.281 63.364 62.100 -0.028 0.000 1.144 399 T CB -0.416 68.452 68.868 0.001 0.000 0.864 399 T HN 0.245 nan 8.240 nan 0.000 0.444 400 E N 0.777 120.813 120.200 -0.274 0.000 2.072 400 E HA 0.040 4.392 4.350 0.004 0.000 0.191 400 E C 2.119 178.750 176.600 0.052 0.000 0.985 400 E CA 0.765 56.999 56.400 -0.277 0.000 0.801 400 E CB -0.292 29.299 29.700 -0.183 0.000 0.750 400 E HN 0.292 nan 8.360 nan 0.000 0.452 401 L N 1.189 122.386 121.223 -0.043 0.000 1.989 401 L HA -0.202 4.141 4.340 0.004 0.000 0.211 401 L C 2.098 178.930 176.870 -0.063 0.000 1.071 401 L CA 1.593 56.363 54.840 -0.117 0.000 0.749 401 L CB -0.248 41.705 42.059 -0.175 0.000 0.890 401 L HN 0.125 nan 8.230 nan 0.000 0.431 402 I N -1.758 118.805 120.570 -0.012 0.000 2.127 402 I HA -0.383 3.789 4.170 0.004 0.000 0.241 402 I C 2.408 178.611 176.117 0.144 0.000 1.075 402 I CA 1.980 63.297 61.300 0.027 0.000 1.334 402 I CB -0.597 37.422 38.000 0.032 0.000 1.040 402 I HN 0.359 nan 8.210 nan 0.000 0.405 403 Y N 1.723 122.097 120.300 0.123 0.000 2.114 403 Y HA -0.271 4.281 4.550 0.004 0.000 0.282 403 Y C 2.395 178.477 175.900 0.304 0.000 1.165 403 Y CA 1.849 60.110 58.100 0.268 0.000 1.148 403 Y CB -0.859 37.765 38.460 0.273 0.000 0.972 403 Y HN 0.113 nan 8.280 nan 0.000 0.504 404 G N -0.269 108.715 108.800 0.306 0.000 2.421 404 G HA2 -0.285 3.678 3.960 0.004 0.000 0.216 404 G HA3 -0.285 3.678 3.960 0.004 0.000 0.216 404 G C 1.831 176.685 174.900 -0.076 0.000 1.171 404 G CA 1.207 46.369 45.100 0.104 0.000 0.775 404 G HN 0.644 nan 8.290 nan 0.000 0.543 405 A N 0.866 123.629 122.820 -0.096 0.000 1.883 405 A HA -0.064 4.259 4.320 0.004 0.000 0.217 405 A C 2.302 179.907 177.584 0.036 0.000 1.186 405 A CA 2.121 54.095 52.037 -0.104 0.000 0.624 405 A CB -0.457 18.492 19.000 -0.085 0.000 0.822 405 A HN 0.381 nan 8.150 nan 0.000 0.444 406 K N -1.470 119.004 120.400 0.123 0.000 2.103 406 K HA -0.211 4.111 4.320 0.004 0.000 0.207 406 K C 1.955 178.619 176.600 0.106 0.000 1.048 406 K CA 1.917 58.357 56.287 0.255 0.000 0.930 406 K CB -0.320 32.356 32.500 0.294 0.000 0.716 406 K HN 0.683 nan 8.250 nan 0.000 0.444 407 H N -0.327 118.654 119.070 -0.147 0.000 2.395 407 H HA 0.047 4.605 4.556 0.004 0.000 0.299 407 H C 1.913 177.092 175.328 -0.249 0.000 1.070 407 H CA 1.190 57.045 56.048 -0.322 0.000 1.356 407 H CB -0.095 29.384 29.762 -0.473 0.000 1.401 407 H HN 0.247 nan 8.280 nan 0.000 0.524 408 A N 0.496 123.204 122.820 -0.186 0.000 1.908 408 A HA -0.221 4.101 4.320 0.004 0.000 0.218 408 A C 2.040 179.572 177.584 -0.088 0.000 1.181 408 A CA 1.580 53.373 52.037 -0.407 0.000 0.627 408 A CB -0.977 17.367 19.000 -1.095 0.000 0.818 408 A HN 0.599 nan 8.150 nan 0.000 0.445 409 W N 0.765 122.025 121.300 -0.066 0.000 2.379 409 W HA -0.108 4.554 4.660 0.004 0.000 0.307 409 W C 2.374 178.838 176.519 -0.092 0.000 1.200 409 W CA 1.472 58.845 57.345 0.047 0.000 1.297 409 W CB -0.722 28.774 29.460 0.059 0.000 1.140 409 W HN 0.364 nan 8.180 nan 0.000 0.507 410 R N 0.256 120.644 120.500 -0.187 0.000 2.127 410 R HA -0.183 4.160 4.340 0.004 0.000 0.238 410 R C 1.304 177.398 176.300 -0.342 0.000 1.134 410 R CA 1.768 57.502 56.100 -0.610 0.000 0.975 410 R CB -0.474 29.030 30.300 -1.327 0.000 0.865 410 R HN 0.089 nan 8.270 nan 0.000 0.447 411 N N -0.036 118.539 118.700 -0.209 0.000 2.336 411 N HA 0.054 4.797 4.740 0.004 0.000 0.189 411 N C -0.643 174.815 175.510 -0.086 0.000 1.113 411 N CA 0.427 53.387 53.050 -0.149 0.000 0.858 411 N CB 0.967 39.377 38.487 -0.128 0.000 0.970 411 N HN 0.133 nan 8.380 nan 0.000 0.471 412 A N 1.010 123.830 122.820 0.000 0.000 2.544 412 A HA 0.194 4.517 4.320 0.004 0.000 0.301 412 A C 1.400 178.968 177.584 -0.026 0.000 1.368 412 A CA -0.309 51.744 52.037 0.027 0.000 1.045 412 A CB -0.209 18.885 19.000 0.157 0.000 1.129 412 A HN 0.255 nan 8.150 nan 0.000 0.540 413 S N 2.589 118.229 115.700 -0.099 0.000 2.469 413 S HA -0.154 4.318 4.470 0.004 0.000 0.238 413 S C 1.413 175.954 174.600 -0.099 0.000 0.998 413 S CA 1.030 59.170 58.200 -0.101 0.000 0.957 413 S CB -0.213 62.893 63.200 -0.157 0.000 0.764 413 S HN 0.754 nan 8.310 nan 0.000 0.514 414 R N -0.265 120.140 120.500 -0.159 0.000 2.317 414 R HA 0.269 4.611 4.340 0.004 0.000 0.208 414 R C 0.139 176.443 176.300 0.007 0.000 0.914 414 R CA 0.018 56.036 56.100 -0.137 0.000 1.060 414 R CB -0.139 29.846 30.300 -0.526 0.000 1.015 414 R HN 0.434 nan 8.270 nan 0.000 0.498 415 C N 0.403 119.699 119.300 -0.008 0.000 2.255 415 C HA 0.249 4.712 4.460 0.004 0.000 0.326 415 C C 1.876 176.829 174.990 -0.061 0.000 1.258 415 C CA -0.727 58.319 59.018 0.046 0.000 1.676 415 C CB 0.610 28.456 27.740 0.178 0.000 2.314 415 C HN 0.286 nan 8.230 nan 0.000 0.509 416 V N 5.946 125.784 119.914 -0.125 0.000 3.129 416 V HA 0.169 4.292 4.120 0.004 0.000 0.259 416 V C 1.892 178.020 176.094 0.057 0.000 1.116 416 V CA 2.306 64.444 62.300 -0.270 0.000 1.127 416 V CB -0.146 31.549 31.823 -0.213 0.000 0.742 416 V HN 1.081 nan 8.190 nan 0.000 0.474 417 G N -0.760 108.105 108.800 0.108 0.000 3.181 417 G HA2 -0.010 3.953 3.960 0.004 0.000 0.219 417 G HA3 -0.010 3.953 3.960 0.004 0.000 0.219 417 G C 1.334 176.281 174.900 0.078 0.000 1.182 417 G CA -0.262 44.916 45.100 0.129 0.000 0.791 417 G HN 0.445 nan 8.290 nan 0.000 0.537 418 R N -0.196 120.305 120.500 0.002 0.000 2.293 418 R HA 0.076 4.418 4.340 0.004 0.000 0.219 418 R C 2.081 177.900 176.300 -0.801 0.000 1.091 418 R CA 0.237 56.070 56.100 -0.446 0.000 1.004 418 R CB -0.233 29.936 30.300 -0.218 0.000 0.865 418 R HN 0.462 nan 8.270 nan 0.000 0.469 419 I N 1.019 121.235 120.570 -0.590 0.000 2.423 419 I HA -0.277 3.895 4.170 0.004 0.000 0.254 419 I C 1.296 177.191 176.117 -0.371 0.000 1.151 419 I CA 1.404 62.404 61.300 -0.500 0.000 1.421 419 I CB 0.147 38.085 38.000 -0.102 0.000 1.079 419 I HN 0.187 nan 8.210 nan 0.000 0.431 420 Q N 0.617 120.174 119.800 -0.406 0.000 2.365 420 Q HA -0.099 4.243 4.340 0.004 0.000 0.203 420 Q C 1.562 177.081 176.000 -0.801 0.000 0.929 420 Q CA 0.404 55.981 55.803 -0.378 0.000 0.948 420 Q CB -0.217 28.486 28.738 -0.059 0.000 1.043 420 Q HN 0.803 nan 8.270 nan 0.000 0.505 421 W N 0.874 121.483 121.300 -1.151 0.000 2.350 421 W HA -0.175 4.487 4.660 0.004 0.000 0.289 421 W C 1.351 177.563 176.519 -0.510 0.000 1.215 421 W CA 1.416 57.949 57.345 -1.353 0.000 1.236 421 W CB -1.186 27.646 29.460 -1.046 0.000 1.130 421 W HN 0.169 nan 8.180 nan 0.000 0.541 422 S N 0.987 115.871 115.700 -1.360 0.000 2.515 422 S HA -0.018 4.454 4.470 0.004 0.000 0.231 422 S C 0.666 175.002 174.600 -0.440 0.000 0.987 422 S CA 0.424 57.931 58.200 -1.155 0.000 0.936 422 S CB -0.425 61.918 63.200 -1.429 0.000 0.766 422 S HN 0.210 nan 8.310 nan 0.000 0.528 423 K N 1.412 121.661 120.400 -0.252 0.000 2.432 423 K HA 0.515 4.837 4.320 0.004 0.000 0.226 423 K C -1.337 175.352 176.600 0.148 0.000 1.057 423 K CA -0.295 55.967 56.287 -0.041 0.000 1.034 423 K CB 1.104 33.604 32.500 -0.001 0.000 1.561 423 K HN 0.230 nan 8.250 nan 0.000 0.492 424 L N 1.567 122.865 121.223 0.125 0.000 2.406 424 L HA 0.376 4.718 4.340 0.004 0.000 0.272 424 L C -1.192 175.668 176.870 -0.016 0.000 0.980 424 L CA -0.626 54.315 54.840 0.168 0.000 0.831 424 L CB 1.860 44.086 42.059 0.279 0.000 1.253 424 L HN 0.291 nan 8.230 nan 0.000 0.406 425 Q N 3.218 122.955 119.800 -0.104 0.000 2.295 425 Q HA 0.508 4.850 4.340 0.004 0.000 0.259 425 Q C -1.488 174.159 176.000 -0.588 0.000 0.976 425 Q CA -0.011 55.563 55.803 -0.382 0.000 0.923 425 Q CB 1.097 29.548 28.738 -0.479 0.000 1.185 425 Q HN 0.548 nan 8.270 nan 0.000 0.410 426 V N 6.022 125.599 119.914 -0.561 0.000 2.398 426 V HA 0.430 4.553 4.120 0.004 0.000 0.286 426 V C -0.706 175.034 176.094 -0.590 0.000 1.026 426 V CA -0.559 61.473 62.300 -0.446 0.000 0.868 426 V CB 0.604 32.288 31.823 -0.233 0.000 0.982 426 V HN 0.634 nan 8.190 nan 0.000 0.443 427 F N 2.744 122.567 119.950 -0.211 0.000 2.388 427 F HA 0.396 4.925 4.527 0.004 0.000 0.358 427 F C 0.348 175.990 175.800 -0.264 0.000 1.122 427 F CA -1.030 56.844 58.000 -0.209 0.000 1.056 427 F CB 1.200 40.089 39.000 -0.186 0.000 1.155 427 F HN 0.446 nan 8.300 nan 0.000 0.461 428 D N 3.094 123.463 120.400 -0.050 0.000 2.339 428 D HA 0.395 5.037 4.640 0.004 0.000 0.241 428 D C 0.054 176.186 176.300 -0.281 0.000 1.183 428 D CA -0.045 53.852 54.000 -0.171 0.000 0.859 428 D CB 1.380 42.118 40.800 -0.103 0.000 1.067 428 D HN 0.610 nan 8.370 nan 0.000 0.484 429 A N 4.591 127.073 122.820 -0.563 0.000 2.630 429 A HA 0.170 4.493 4.320 0.004 0.000 0.290 429 A C 1.512 178.806 177.584 -0.483 0.000 1.267 429 A CA -0.410 51.046 52.037 -0.968 0.000 0.950 429 A CB -0.018 17.870 19.000 -1.855 0.000 1.144 429 A HN 0.577 nan 8.150 nan 0.000 0.527 430 R N 0.523 120.867 120.500 -0.260 0.000 2.316 430 R HA -0.071 4.271 4.340 0.004 0.000 0.202 430 R C 0.770 177.021 176.300 -0.081 0.000 1.029 430 R CA 1.139 57.151 56.100 -0.145 0.000 1.018 430 R CB 0.019 30.280 30.300 -0.064 0.000 0.888 430 R HN 0.654 nan 8.270 nan 0.000 0.471 431 D N -0.547 119.838 120.400 -0.025 0.000 2.340 431 D HA -0.072 4.571 4.640 0.004 0.000 0.220 431 D C 0.364 176.749 176.300 0.142 0.000 1.039 431 D CA -0.193 53.848 54.000 0.068 0.000 0.866 431 D CB -0.446 40.419 40.800 0.108 0.000 0.913 431 D HN 0.010 nan 8.370 nan 0.000 0.523 432 C N 1.508 120.894 119.300 0.143 0.000 2.653 432 C HA 0.424 4.886 4.460 0.004 0.000 0.421 432 C C 1.874 177.071 174.990 0.345 0.000 1.334 432 C CA 0.750 59.959 59.018 0.319 0.000 1.885 432 C CB -0.150 27.857 27.740 0.445 0.000 2.645 432 C HN 0.557 nan 8.230 nan 0.000 0.601 433 T N 0.660 115.446 114.554 0.387 0.000 2.958 433 T HA 0.257 4.610 4.350 0.004 0.000 0.256 433 T C 0.413 175.299 174.700 0.310 0.000 0.983 433 T CA 0.625 62.965 62.100 0.399 0.000 0.924 433 T CB -0.109 68.907 68.868 0.247 0.000 1.136 433 T HN 0.880 nan 8.240 nan 0.000 0.506 434 T N -1.798 112.919 114.554 0.271 0.000 2.887 434 T HA 0.812 5.164 4.350 0.004 0.000 0.292 434 T C 1.360 176.143 174.700 0.140 0.000 1.087 434 T CA -0.232 61.966 62.100 0.163 0.000 1.009 434 T CB 1.513 70.493 68.868 0.187 0.000 1.203 434 T HN 0.069 nan 8.240 nan 0.000 0.518 435 A N -0.066 122.810 122.820 0.094 0.000 1.930 435 A HA 0.026 4.348 4.320 0.004 0.000 0.217 435 A C 1.983 179.502 177.584 -0.108 0.000 1.175 435 A CA 1.613 53.669 52.037 0.032 0.000 0.627 435 A CB -1.442 17.649 19.000 0.152 0.000 0.815 435 A HN 1.009 nan 8.150 nan 0.000 0.443 436 H N -0.544 118.564 119.070 0.064 0.000 2.319 436 H HA -0.060 4.499 4.556 0.004 0.000 0.299 436 H C 2.394 177.721 175.328 -0.001 0.000 1.092 436 H CA 1.826 57.862 56.048 -0.021 0.000 1.302 436 H CB -0.337 29.517 29.762 0.153 0.000 1.373 436 H HN 0.481 nan 8.280 nan 0.000 0.497 437 G N 0.041 108.967 108.800 0.210 0.000 2.469 437 G HA2 -0.305 3.658 3.960 0.004 0.000 0.219 437 G HA3 -0.305 3.658 3.960 0.004 0.000 0.219 437 G C 1.614 176.694 174.900 0.299 0.000 1.150 437 G CA 1.255 46.492 45.100 0.229 0.000 0.763 437 G HN 0.301 nan 8.290 nan 0.000 0.561 438 M N -0.663 119.054 119.600 0.195 0.000 2.099 438 M HA 0.076 4.559 4.480 0.004 0.000 0.262 438 M C 2.309 178.682 176.300 0.121 0.000 1.067 438 M CA 1.237 56.621 55.300 0.140 0.000 1.124 438 M CB -0.437 31.993 32.600 -0.282 0.000 1.353 438 M HN 0.285 nan 8.290 nan 0.000 0.410 439 F N 1.399 121.150 119.950 -0.332 0.000 2.091 439 F HA -0.338 4.192 4.527 0.004 0.000 0.299 439 F C 2.132 177.831 175.800 -0.168 0.000 1.103 439 F CA 2.094 59.835 58.000 -0.431 0.000 1.228 439 F CB -0.264 38.081 39.000 -1.092 0.000 0.984 439 F HN 0.180 nan 8.300 nan 0.000 0.477 440 N N -0.495 118.054 118.700 -0.252 0.000 2.069 440 N HA -0.263 4.480 4.740 0.004 0.000 0.191 440 N C 1.795 177.150 175.510 -0.258 0.000 1.031 440 N CA 2.037 54.894 53.050 -0.322 0.000 0.852 440 N CB -0.729 37.635 38.487 -0.204 0.000 1.018 440 N HN 0.492 nan 8.380 nan 0.000 0.423 441 Y N 0.192 120.460 120.300 -0.054 0.000 2.207 441 Y HA -0.097 4.456 4.550 0.004 0.000 0.287 441 Y C 2.083 177.949 175.900 -0.058 0.000 1.156 441 Y CA 1.078 59.161 58.100 -0.027 0.000 1.182 441 Y CB -0.053 38.492 38.460 0.141 0.000 0.979 441 Y HN 0.148 nan 8.280 nan 0.000 0.521 442 I N -1.873 118.769 120.570 0.120 0.000 2.406 442 I HA -0.284 3.888 4.170 0.004 0.000 0.249 442 I C 2.160 178.220 176.117 -0.096 0.000 1.122 442 I CA 0.512 61.833 61.300 0.035 0.000 1.431 442 I CB -0.358 37.668 38.000 0.043 0.000 1.087 442 I HN 0.291 nan 8.210 nan 0.000 0.424 443 C N 0.873 120.011 119.300 -0.269 0.000 2.446 443 C HA -0.112 4.350 4.460 0.004 0.000 0.277 443 C C 2.599 177.495 174.990 -0.157 0.000 1.275 443 C CA 0.737 59.590 59.018 -0.275 0.000 1.727 443 C CB -1.352 26.112 27.740 -0.461 0.000 2.010 443 C HN 0.545 nan 8.230 nan 0.000 0.486 444 N N 0.133 118.721 118.700 -0.185 0.000 2.166 444 N HA -0.157 4.586 4.740 0.004 0.000 0.186 444 N C 1.437 176.855 175.510 -0.153 0.000 1.019 444 N CA 1.531 54.465 53.050 -0.193 0.000 0.856 444 N CB -0.851 37.456 38.487 -0.300 0.000 0.993 444 N HN 0.776 nan 8.380 nan 0.000 0.426 445 H N 0.203 119.135 119.070 -0.231 0.000 2.326 445 H HA 0.016 4.574 4.556 0.004 0.000 0.301 445 H C 1.794 177.152 175.328 0.050 0.000 1.081 445 H CA 1.296 57.272 56.048 -0.121 0.000 1.334 445 H CB 0.136 29.880 29.762 -0.030 0.000 1.385 445 H HN -0.096 nan 8.280 nan 0.000 0.504 446 V N 1.059 121.122 119.914 0.248 0.000 2.332 446 V HA -0.251 3.872 4.120 0.004 0.000 0.248 446 V C 2.493 178.667 176.094 0.134 0.000 1.055 446 V CA 2.247 64.649 62.300 0.170 0.000 1.038 446 V CB -0.508 31.338 31.823 0.037 0.000 0.651 446 V HN 0.418 nan 8.190 nan 0.000 0.450 447 K N -0.989 119.461 120.400 0.082 0.000 2.062 447 K HA -0.208 4.115 4.320 0.004 0.000 0.205 447 K C 2.262 178.919 176.600 0.095 0.000 1.051 447 K CA 1.673 57.995 56.287 0.059 0.000 0.941 447 K CB -0.303 32.208 32.500 0.017 0.000 0.719 447 K HN 0.529 nan 8.250 nan 0.000 0.440 448 Y N 0.696 121.007 120.300 0.019 0.000 2.145 448 Y HA -0.192 4.361 4.550 0.004 0.000 0.286 448 Y C 1.959 177.921 175.900 0.103 0.000 1.145 448 Y CA 1.802 59.941 58.100 0.066 0.000 1.148 448 Y CB -0.339 38.186 38.460 0.109 0.000 0.981 448 Y HN 0.138 nan 8.280 nan 0.000 0.507 449 A N -0.817 122.173 122.820 0.283 0.000 1.930 449 A HA -0.138 4.185 4.320 0.004 0.000 0.217 449 A C 2.182 179.828 177.584 0.103 0.000 1.175 449 A CA 2.111 54.280 52.037 0.221 0.000 0.627 449 A CB -1.211 17.984 19.000 0.325 0.000 0.815 449 A HN 0.520 nan 8.150 nan 0.000 0.443 450 T N -0.395 114.215 114.554 0.093 0.000 2.770 450 T HA -0.076 4.276 4.350 0.004 0.000 0.263 450 T C 1.087 175.791 174.700 0.007 0.000 1.039 450 T CA 1.255 63.398 62.100 0.072 0.000 1.142 450 T CB -0.341 68.570 68.868 0.072 0.000 0.868 450 T HN 0.645 nan 8.240 nan 0.000 0.435 451 N N 1.081 119.756 118.700 -0.042 0.000 2.727 451 N HA -0.222 4.520 4.740 0.004 0.000 0.249 451 N C -0.356 175.122 175.510 -0.053 0.000 1.048 451 N CA 0.792 53.788 53.050 -0.090 0.000 0.714 451 N CB -1.636 36.753 38.487 -0.164 0.000 0.959 451 N HN 0.588 nan 8.380 nan 0.000 0.544 452 K N -2.513 117.870 120.400 -0.029 0.000 3.016 452 K HA -0.221 4.102 4.320 0.004 0.000 0.262 452 K C 1.040 177.623 176.600 -0.029 0.000 1.043 452 K CA 1.076 57.348 56.287 -0.024 0.000 0.761 452 K CB -1.751 30.732 32.500 -0.029 0.000 1.230 452 K HN 0.960 nan 8.250 nan 0.000 0.485 453 G N 0.414 109.203 108.800 -0.018 0.000 2.238 453 G HA2 -0.323 3.639 3.960 0.004 0.000 0.217 453 G HA3 -0.323 3.639 3.960 0.004 0.000 0.217 453 G C -0.162 174.722 174.900 -0.028 0.000 0.996 453 G CA 0.086 45.175 45.100 -0.018 0.000 0.632 453 G HN 0.489 nan 8.290 nan 0.000 0.503 454 N N 1.099 119.769 118.700 -0.050 0.000 2.868 454 N HA 0.436 5.179 4.740 0.004 0.000 0.252 454 N C 0.038 175.505 175.510 -0.072 0.000 1.130 454 N CA -0.611 52.389 53.050 -0.084 0.000 1.026 454 N CB -0.034 38.400 38.487 -0.088 0.000 1.335 454 N HN 0.140 nan 8.380 nan 0.000 0.516 455 L N 2.711 123.910 121.223 -0.041 0.000 2.456 455 L HA 0.201 4.543 4.340 0.004 0.000 0.272 455 L C 0.597 177.562 176.870 0.158 0.000 1.189 455 L CA 0.607 55.502 54.840 0.093 0.000 0.846 455 L CB 0.617 42.833 42.059 0.262 0.000 1.111 455 L HN 0.381 nan 8.230 nan 0.000 0.475 456 R N 1.578 122.198 120.500 0.199 0.000 2.534 456 R HA 0.470 4.812 4.340 0.004 0.000 0.301 456 R C -0.556 175.940 176.300 0.326 0.000 0.961 456 R CA -0.706 55.547 56.100 0.254 0.000 0.871 456 R CB 1.607 31.925 30.300 0.030 0.000 1.170 456 R HN 0.575 nan 8.270 nan 0.000 0.446 457 S N 1.390 117.294 115.700 0.339 0.000 2.560 457 S HA 0.412 4.885 4.470 0.004 0.000 0.284 457 S C -0.161 174.502 174.600 0.106 0.000 1.327 457 S CA -0.196 58.083 58.200 0.132 0.000 1.055 457 S CB 1.120 64.357 63.200 0.062 0.000 0.868 457 S HN 0.714 nan 8.310 nan 0.000 0.506 458 A N 2.296 125.120 122.820 0.007 0.000 2.604 458 A HA 0.787 5.110 4.320 0.004 0.000 0.295 458 A C -1.184 176.374 177.584 -0.043 0.000 1.067 458 A CA -0.665 51.303 52.037 -0.114 0.000 0.683 458 A CB 1.128 20.005 19.000 -0.205 0.000 1.281 458 A HN 0.811 nan 8.150 nan 0.000 0.407 459 I N 0.392 120.933 120.570 -0.048 0.000 2.769 459 I HA 0.731 4.903 4.170 0.004 0.000 0.298 459 I C -1.007 175.209 176.117 0.166 0.000 1.128 459 I CA -0.189 61.219 61.300 0.180 0.000 1.031 459 I CB 2.472 40.544 38.000 0.120 0.000 1.235 459 I HN 0.584 nan 8.210 nan 0.000 0.423 460 T N 7.570 122.273 114.554 0.248 0.000 2.792 460 T HA 0.568 4.920 4.350 0.004 0.000 0.280 460 T C -0.449 174.079 174.700 -0.286 0.000 0.990 460 T CA -0.221 61.882 62.100 0.004 0.000 0.960 460 T CB 0.908 69.802 68.868 0.043 0.000 0.939 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 4.289 124.594 120.570 -0.441 0.000 2.359 461 I HA 0.395 4.567 4.170 0.004 0.000 0.284 461 I C -0.470 175.349 176.117 -0.496 0.000 1.018 461 I CA -0.645 60.419 61.300 -0.394 0.000 1.173 461 I CB 0.576 38.342 38.000 -0.390 0.000 1.326 461 I HN 0.469 nan 8.210 nan 0.000 0.462 462 F N 6.690 126.585 119.950 -0.092 0.000 2.368 462 F HA 0.429 4.959 4.527 0.004 0.000 0.308 462 F C -1.859 173.818 175.800 -0.205 0.000 1.198 462 F CA -2.268 55.597 58.000 -0.224 0.000 1.130 462 F CB -0.223 38.682 39.000 -0.158 0.000 1.300 462 F HN 0.223 nan 8.300 nan 0.000 0.537 463 P HA 0.016 nan 4.420 nan 0.000 0.267 463 P C -1.036 176.156 177.300 -0.181 0.000 1.200 463 P CA -0.318 62.586 63.100 -0.328 0.000 0.772 463 P CB 0.264 31.580 31.700 -0.639 0.000 0.855 464 Q N 2.712 122.343 119.800 -0.282 0.000 2.454 464 Q HA 0.133 4.476 4.340 0.004 0.000 0.247 464 Q C 0.120 175.975 176.000 -0.242 0.000 1.028 464 Q CA -0.544 54.920 55.803 -0.565 0.000 0.910 464 Q CB 0.709 28.849 28.738 -0.997 0.000 1.276 464 Q HN 0.324 nan 8.270 nan 0.000 0.489 465 R N 0.545 120.917 120.500 -0.215 0.000 2.640 465 R HA -0.022 4.320 4.340 0.004 0.000 0.270 465 R C 0.272 176.523 176.300 -0.081 0.000 1.024 465 R CA 1.151 57.208 56.100 -0.072 0.000 1.085 465 R CB 0.489 30.748 30.300 -0.067 0.000 0.963 465 R HN 0.980 nan 8.270 nan 0.000 0.426 466 T N -0.670 113.880 114.554 -0.007 0.000 3.556 466 T HA 0.005 4.358 4.350 0.004 0.000 0.204 466 T C 0.929 175.629 174.700 -0.000 0.000 0.896 466 T CA 0.250 62.336 62.100 -0.023 0.000 1.380 466 T CB -0.304 68.543 68.868 -0.035 0.000 1.584 466 T HN 0.710 nan 8.240 nan 0.000 0.411 467 D N 0.909 121.331 120.400 0.036 0.000 2.339 467 D HA 0.289 4.932 4.640 0.004 0.000 0.217 467 D C 1.629 177.970 176.300 0.069 0.000 1.050 467 D CA 0.687 54.719 54.000 0.054 0.000 0.856 467 D CB -0.461 40.380 40.800 0.068 0.000 0.922 467 D HN 0.958 nan 8.370 nan 0.000 0.518 468 G N 0.706 109.552 108.800 0.077 0.000 2.179 468 G HA2 -0.349 3.613 3.960 0.004 0.000 0.260 468 G HA3 -0.349 3.613 3.960 0.004 0.000 0.260 468 G C 0.975 175.909 174.900 0.058 0.000 0.977 468 G CA 0.419 45.551 45.100 0.054 0.000 0.641 468 G HN 0.455 nan 8.290 nan 0.000 0.533 469 K N -0.691 119.777 120.400 0.113 0.000 2.358 469 K HA 0.256 4.579 4.320 0.004 0.000 0.200 469 K C 0.628 177.146 176.600 -0.137 0.000 1.030 469 K CA 0.166 56.462 56.287 0.014 0.000 1.097 469 K CB 0.366 32.885 32.500 0.032 0.000 0.862 469 K HN 0.492 nan 8.250 nan 0.000 0.534 470 H N 0.134 119.220 119.070 0.027 0.000 2.549 470 H HA 0.177 4.735 4.556 0.004 0.000 0.253 470 H C -1.052 174.314 175.328 0.064 0.000 1.170 470 H CA -0.738 55.330 56.048 0.033 0.000 0.943 470 H CB 0.258 30.054 29.762 0.056 0.000 1.849 470 H HN -0.017 nan 8.280 nan 0.000 0.603 471 D N 0.351 120.818 120.400 0.111 0.000 2.414 471 D HA 0.019 4.661 4.640 0.004 0.000 0.242 471 D C -0.029 176.348 176.300 0.129 0.000 1.129 471 D CA 0.312 54.403 54.000 0.153 0.000 0.885 471 D CB 0.521 41.376 40.800 0.090 0.000 1.198 471 D HN 0.089 nan 8.370 nan 0.000 0.437 472 F N 2.262 122.239 119.950 0.044 0.000 2.410 472 F HA 0.367 4.896 4.527 0.004 0.000 0.348 472 F C 0.971 176.787 175.800 0.026 0.000 1.106 472 F CA -0.183 57.825 58.000 0.013 0.000 1.163 472 F CB 0.705 39.713 39.000 0.014 0.000 1.129 472 F HN -0.145 nan 8.300 nan 0.000 0.516 473 R N 2.025 122.607 120.500 0.136 0.000 2.604 473 R HA 0.456 4.798 4.340 0.004 0.000 0.281 473 R C -1.661 174.748 176.300 0.182 0.000 1.020 473 R CA -0.928 55.262 56.100 0.150 0.000 0.899 473 R CB 1.890 32.269 30.300 0.132 0.000 1.205 473 R HN 0.348 nan 8.270 nan 0.000 0.450 474 V N 3.538 123.543 119.914 0.151 0.000 2.368 474 V HA 0.108 4.230 4.120 0.004 0.000 0.266 474 V C 0.510 176.762 176.094 0.264 0.000 1.045 474 V CA -0.367 62.028 62.300 0.158 0.000 0.899 474 V CB 0.836 32.702 31.823 0.071 0.000 1.006 474 V HN 0.722 nan 8.190 nan 0.000 0.470 475 W N 2.420 123.756 121.300 0.060 0.000 2.465 475 W HA -0.004 4.659 4.660 0.004 0.000 0.268 475 W C 1.037 177.592 176.519 0.059 0.000 1.242 475 W CA -0.325 57.134 57.345 0.190 0.000 1.248 475 W CB -0.755 28.943 29.460 0.397 0.000 1.118 475 W HN 0.522 nan 8.180 nan 0.000 0.587 476 N N 0.068 118.783 118.700 0.026 0.000 2.454 476 N HA 0.001 4.743 4.740 0.004 0.000 0.254 476 N C 1.339 176.667 175.510 -0.303 0.000 1.228 476 N CA 0.883 53.631 53.050 -0.503 0.000 0.900 476 N CB 0.740 39.008 38.487 -0.365 0.000 1.089 476 N HN -0.079 nan 8.380 nan 0.000 0.449 477 S N 1.090 116.576 115.700 -0.357 0.000 2.436 477 S HA -0.029 4.443 4.470 0.004 0.000 0.228 477 S C 0.339 174.827 174.600 -0.187 0.000 1.014 477 S CA 0.598 58.686 58.200 -0.186 0.000 0.950 477 S CB 0.076 63.215 63.200 -0.103 0.000 0.784 477 S HN 0.653 nan 8.310 nan 0.000 0.504 478 Q N -0.539 119.129 119.800 -0.221 0.000 2.423 478 Q HA 0.522 4.864 4.340 0.004 0.000 0.278 478 Q C 0.342 176.188 176.000 -0.256 0.000 1.097 478 Q CA -0.555 55.115 55.803 -0.222 0.000 0.809 478 Q CB 2.042 30.688 28.738 -0.153 0.000 1.391 478 Q HN 0.112 nan 8.270 nan 0.000 0.428 479 L N 0.701 121.774 121.223 -0.250 0.000 2.042 479 L HA -0.074 4.268 4.340 0.004 0.000 0.210 479 L C 0.558 177.269 176.870 -0.264 0.000 1.076 479 L CA 1.449 56.156 54.840 -0.221 0.000 0.749 479 L CB -0.103 41.823 42.059 -0.221 0.000 0.893 479 L HN 0.516 nan 8.230 nan 0.000 0.432 480 I N -0.493 119.839 120.570 -0.396 0.000 2.389 480 I HA 0.373 4.546 4.170 0.004 0.000 0.288 480 I C -0.134 175.402 176.117 -0.968 0.000 0.999 480 I CA -0.309 60.609 61.300 -0.636 0.000 1.129 480 I CB 1.704 39.284 38.000 -0.699 0.000 1.288 480 I HN 0.091 nan 8.210 nan 0.000 0.444 481 R N 4.186 124.233 120.500 -0.755 0.000 2.690 481 R HA 0.452 4.794 4.340 0.004 0.000 0.269 481 R C -1.824 174.252 176.300 -0.373 0.000 1.037 481 R CA -0.881 54.870 56.100 -0.582 0.000 0.877 481 R CB 2.300 32.460 30.300 -0.233 0.000 1.255 481 R HN 0.407 nan 8.270 nan 0.000 0.467 482 Y N 0.345 120.673 120.300 0.048 0.000 2.352 482 Y HA 0.533 5.086 4.550 0.004 0.000 0.326 482 Y C 0.769 176.720 175.900 0.085 0.000 1.166 482 Y CA -0.740 57.431 58.100 0.118 0.000 1.182 482 Y CB 1.659 40.272 38.460 0.256 0.000 1.216 482 Y HN 0.616 nan 8.280 nan 0.000 0.474 483 A N 1.420 124.384 122.820 0.239 0.000 2.386 483 A HA 0.596 4.919 4.320 0.004 0.000 0.248 483 A C 0.364 177.828 177.584 -0.201 0.000 1.082 483 A CA 0.260 52.279 52.037 -0.029 0.000 0.789 483 A CB -0.169 18.818 19.000 -0.021 0.000 1.025 483 A HN 0.880 nan 8.150 nan 0.000 0.490 484 G N -0.345 108.237 108.800 -0.363 0.000 2.566 484 G HA2 0.590 4.553 3.960 0.004 0.000 0.311 484 G HA3 0.590 4.553 3.960 0.004 0.000 0.311 484 G C -1.459 173.199 174.900 -0.403 0.000 1.322 484 G CA -0.316 44.605 45.100 -0.299 0.000 0.969 484 G HN 0.550 nan 8.290 nan 0.000 0.490 485 Y N 0.781 121.096 120.300 0.026 0.000 2.346 485 Y HA 0.476 5.028 4.550 0.004 0.000 0.332 485 Y C 0.259 176.157 175.900 -0.004 0.000 0.985 485 Y CA -1.149 56.963 58.100 0.019 0.000 1.112 485 Y CB 2.613 41.082 38.460 0.016 0.000 1.170 485 Y HN 0.405 nan 8.280 nan 0.000 0.447 486 K N 3.475 123.950 120.400 0.125 0.000 2.312 486 K HA 0.229 4.551 4.320 0.004 0.000 0.287 486 K C -0.374 176.264 176.600 0.062 0.000 1.062 486 K CA -0.273 56.054 56.287 0.067 0.000 0.934 486 K CB 0.504 33.027 32.500 0.038 0.000 1.027 486 K HN 0.505 nan 8.250 nan 0.000 0.478 487 Q N 4.522 124.347 119.800 0.042 0.000 2.260 487 Q HA 0.199 4.541 4.340 0.004 0.000 0.238 487 Q C -1.662 174.344 176.000 0.010 0.000 0.948 487 Q CA -1.932 53.883 55.803 0.021 0.000 0.895 487 Q CB 0.283 29.026 28.738 0.010 0.000 1.218 487 Q HN 0.433 nan 8.270 nan 0.000 0.470 488 P HA -0.174 nan 4.420 nan 0.000 0.216 488 P C 0.570 177.868 177.300 -0.002 0.000 1.150 488 P CA 1.494 64.593 63.100 -0.003 0.000 0.837 488 P CB 0.112 31.806 31.700 -0.009 0.000 0.786 489 D N -1.543 118.856 120.400 -0.003 0.000 2.378 489 D HA 0.009 4.652 4.640 0.004 0.000 0.227 489 D C 1.430 177.730 176.300 0.000 0.000 1.012 489 D CA 1.013 55.011 54.000 -0.003 0.000 0.905 489 D CB -0.969 39.827 40.800 -0.006 0.000 0.895 489 D HN 0.284 nan 8.370 nan 0.000 0.532 490 G N -0.325 108.477 108.800 0.004 0.000 2.194 490 G HA2 -0.274 3.689 3.960 0.004 0.000 0.236 490 G HA3 -0.274 3.689 3.960 0.004 0.000 0.236 490 G C 0.443 175.347 174.900 0.007 0.000 0.987 490 G CA 0.356 45.460 45.100 0.006 0.000 0.635 490 G HN 0.797 nan 8.290 nan 0.000 0.520 491 S N -0.300 115.403 115.700 0.006 0.000 2.624 491 S HA 0.680 5.152 4.470 0.004 0.000 0.263 491 S C 0.043 174.649 174.600 0.011 0.000 1.287 491 S CA 0.564 58.768 58.200 0.006 0.000 0.990 491 S CB 1.825 65.027 63.200 0.003 0.000 0.950 491 S HN 0.623 nan 8.310 nan 0.000 0.561 492 T N 1.661 116.218 114.554 0.004 0.000 2.824 492 T HA 0.496 4.848 4.350 0.004 0.000 0.282 492 T C -0.799 173.904 174.700 0.005 0.000 0.993 492 T CA -0.550 61.554 62.100 0.008 0.000 0.967 492 T CB 1.136 69.992 68.868 -0.020 0.000 0.960 492 T HN 0.582 nan 8.240 nan 0.000 0.441 493 L N 3.666 124.926 121.223 0.060 0.000 2.289 493 L HA 0.718 5.061 4.340 0.004 0.000 0.285 493 L C 0.827 177.744 176.870 0.079 0.000 1.049 493 L CA 1.186 56.073 54.840 0.079 0.000 0.804 493 L CB -0.068 42.070 42.059 0.132 0.000 1.195 493 L HN 0.972 nan 8.230 nan 0.000 0.428 494 G N 4.039 112.820 108.800 -0.032 0.000 2.528 494 G HA2 -0.276 3.686 3.960 0.004 0.000 0.262 494 G HA3 -0.276 3.686 3.960 0.004 0.000 0.262 494 G C -0.531 174.088 174.900 -0.469 0.000 1.200 494 G CA 0.157 45.180 45.100 -0.128 0.000 0.951 494 G HN 0.885 nan 8.290 nan 0.000 0.566 495 D N 1.672 121.903 120.400 -0.283 0.000 2.347 495 D HA 0.533 5.175 4.640 0.004 0.000 0.235 495 D C -1.003 175.211 176.300 -0.143 0.000 1.149 495 D CA -1.945 51.863 54.000 -0.321 0.000 0.850 495 D CB 1.325 42.237 40.800 0.186 0.000 1.061 495 D HN -0.008 nan 8.370 nan 0.000 0.487 496 P HA -0.069 nan 4.420 nan 0.000 0.222 496 P C 0.917 178.219 177.300 0.002 0.000 1.147 496 P CA 0.839 63.902 63.100 -0.062 0.000 0.790 496 P CB 0.273 31.940 31.700 -0.056 0.000 0.780 497 A N -0.175 122.670 122.820 0.042 0.000 2.019 497 A HA -0.155 4.167 4.320 0.004 0.000 0.219 497 A C 1.662 179.296 177.584 0.083 0.000 1.164 497 A CA 1.476 53.561 52.037 0.080 0.000 0.644 497 A CB -0.879 18.197 19.000 0.126 0.000 0.805 497 A HN 0.187 nan 8.150 nan 0.000 0.449 498 N N -0.459 118.284 118.700 0.071 0.000 2.234 498 N HA 0.139 4.882 4.740 0.004 0.000 0.227 498 N C 1.092 176.627 175.510 0.042 0.000 1.151 498 N CA 0.217 53.320 53.050 0.088 0.000 0.865 498 N CB 0.702 39.256 38.487 0.111 0.000 1.066 498 N HN 0.211 nan 8.380 nan 0.000 0.515 499 V N 1.304 121.220 119.914 0.004 0.000 2.255 499 V HA -0.285 3.837 4.120 0.004 0.000 0.247 499 V C 2.682 178.753 176.094 -0.039 0.000 1.051 499 V CA 1.892 64.174 62.300 -0.031 0.000 1.018 499 V CB -0.406 31.408 31.823 -0.014 0.000 0.641 499 V HN 0.364 nan 8.190 nan 0.000 0.445 500 Q N -0.955 118.828 119.800 -0.029 0.000 2.061 500 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 500 Q C 2.186 178.056 176.000 -0.217 0.000 0.984 500 Q CA 2.467 58.204 55.803 -0.110 0.000 0.846 500 Q CB -0.267 28.418 28.738 -0.088 0.000 0.902 500 Q HN 0.626 nan 8.270 nan 0.000 0.421 501 F N 0.993 120.761 119.950 -0.302 0.000 2.102 501 F HA -0.206 4.323 4.527 0.004 0.000 0.298 501 F C 2.180 177.863 175.800 -0.196 0.000 1.105 501 F CA 2.042 59.852 58.000 -0.317 0.000 1.239 501 F CB -0.693 38.200 39.000 -0.179 0.000 0.991 501 F HN 0.042 nan 8.300 nan 0.000 0.474 502 T N 0.387 114.839 114.554 -0.170 0.000 2.620 502 T HA -0.315 4.037 4.350 0.004 0.000 0.267 502 T C 1.708 176.311 174.700 -0.160 0.000 1.044 502 T CA 2.188 64.171 62.100 -0.194 0.000 1.161 502 T CB -0.559 68.216 68.868 -0.155 0.000 0.862 502 T HN 0.426 nan 8.240 nan 0.000 0.438 503 E N 0.363 120.481 120.200 -0.136 0.000 2.085 503 E HA -0.100 4.253 4.350 0.004 0.000 0.194 503 E C 2.225 178.728 176.600 -0.161 0.000 0.994 503 E CA 1.064 57.404 56.400 -0.101 0.000 0.801 503 E CB -0.352 29.294 29.700 -0.090 0.000 0.743 503 E HN 0.513 nan 8.360 nan 0.000 0.453 504 I N 0.640 121.039 120.570 -0.285 0.000 2.142 504 I HA -0.349 3.824 4.170 0.004 0.000 0.240 504 I C 2.513 178.466 176.117 -0.272 0.000 1.078 504 I CA 0.769 61.907 61.300 -0.270 0.000 1.343 504 I CB -0.453 37.369 38.000 -0.298 0.000 1.046 504 I HN 0.267 nan 8.210 nan 0.000 0.405 505 C N 1.023 120.050 119.300 -0.455 0.000 2.376 505 C HA -0.218 4.245 4.460 0.004 0.000 0.275 505 C C 2.766 177.745 174.990 -0.018 0.000 1.200 505 C CA 0.951 59.757 59.018 -0.354 0.000 1.756 505 C CB -0.963 26.434 27.740 -0.572 0.000 2.050 505 C HN 0.435 nan 8.230 nan 0.000 0.460 506 I N 0.001 120.625 120.570 0.091 0.000 2.163 506 I HA -0.297 3.875 4.170 0.004 0.000 0.243 506 I C 2.791 178.914 176.117 0.011 0.000 1.085 506 I CA 1.728 63.103 61.300 0.125 0.000 1.347 506 I CB -0.711 37.357 38.000 0.113 0.000 1.044 506 I HN 0.494 nan 8.210 nan 0.000 0.408 507 Q N 0.387 120.159 119.800 -0.047 0.000 2.170 507 Q HA -0.233 4.109 4.340 0.004 0.000 0.203 507 Q C 1.920 177.864 176.000 -0.094 0.000 0.976 507 Q CA 1.190 56.945 55.803 -0.081 0.000 0.858 507 Q CB 0.143 28.813 28.738 -0.113 0.000 0.907 507 Q HN 0.471 nan 8.270 nan 0.000 0.433 508 Q N -1.395 118.350 119.800 -0.092 0.000 2.482 508 Q HA 0.053 4.396 4.340 0.004 0.000 0.209 508 Q C 0.989 176.948 176.000 -0.069 0.000 0.961 508 Q CA 0.987 56.730 55.803 -0.099 0.000 0.945 508 Q CB 0.937 29.595 28.738 -0.133 0.000 1.012 508 Q HN 0.585 nan 8.270 nan 0.000 0.515 509 G N -0.291 108.493 108.800 -0.028 0.000 2.192 509 G HA2 -0.206 3.757 3.960 0.004 0.000 0.193 509 G HA3 -0.206 3.757 3.960 0.004 0.000 0.193 509 G C -0.512 174.417 174.900 0.049 0.000 0.999 509 G CA -0.261 44.830 45.100 -0.016 0.000 0.659 509 G HN 0.287 nan 8.290 nan 0.000 0.503 510 W N 3.595 124.824 121.300 -0.118 0.000 2.251 510 W HA 0.606 5.269 4.660 0.004 0.000 0.327 510 W C 0.169 176.655 176.519 -0.055 0.000 1.361 510 W CA -0.669 56.620 57.345 -0.092 0.000 1.234 510 W CB 0.706 30.107 29.460 -0.098 0.000 1.212 510 W HN -0.081 nan 8.180 nan 0.000 0.557 511 K N 6.687 126.797 120.400 -0.484 0.000 2.219 511 K HA 0.361 4.683 4.320 0.004 0.000 0.280 511 K C -0.068 175.904 176.600 -1.048 0.000 1.104 511 K CA -0.224 55.730 56.287 -0.555 0.000 0.925 511 K CB 0.236 32.539 32.500 -0.328 0.000 1.261 511 K HN 0.510 nan 8.250 nan 0.000 0.445 512 A N 4.944 127.165 122.820 -0.998 0.000 2.454 512 A HA 0.262 4.584 4.320 0.004 0.000 0.260 512 A C -1.188 176.051 177.584 -0.575 0.000 1.106 512 A CA -0.965 50.414 52.037 -1.096 0.000 0.780 512 A CB 0.151 18.882 19.000 -0.449 0.000 1.044 512 A HN 0.361 nan 8.150 nan 0.000 0.498 513 P HA -0.106 nan 4.420 nan 0.000 0.220 513 P C -0.121 177.038 177.300 -0.235 0.000 1.148 513 P CA 0.413 63.390 63.100 -0.205 0.000 0.803 513 P CB -0.019 31.657 31.700 -0.040 0.000 0.782 514 R N -1.194 119.081 120.500 -0.375 0.000 3.209 514 R HA -0.080 4.263 4.340 0.004 0.000 0.252 514 R C 0.571 176.697 176.300 -0.290 0.000 0.958 514 R CA 0.342 55.973 56.100 -0.782 0.000 0.651 514 R CB -2.623 27.240 30.300 -0.729 0.000 1.142 514 R HN 0.366 nan 8.270 nan 0.000 0.441 515 G N -0.527 108.284 108.800 0.018 0.000 3.013 515 G HA2 0.461 4.424 3.960 0.004 0.000 0.278 515 G HA3 0.461 4.424 3.960 0.004 0.000 0.278 515 G C 0.182 175.172 174.900 0.150 0.000 1.353 515 G CA -0.722 44.426 45.100 0.079 0.000 1.043 515 G HN 0.205 nan 8.290 nan 0.000 0.523 516 R N -1.469 119.051 120.500 0.034 0.000 2.161 516 R HA 0.184 4.526 4.340 0.004 0.000 0.213 516 R C -0.039 175.952 176.300 -0.515 0.000 1.055 516 R CA 0.748 56.734 56.100 -0.188 0.000 0.996 516 R CB -0.081 30.052 30.300 -0.278 0.000 0.901 516 R HN 0.351 nan 8.270 nan 0.000 0.456 517 F N 1.055 121.014 119.950 0.015 0.000 2.564 517 F HA 0.283 4.812 4.527 0.004 0.000 0.329 517 F C -1.028 174.811 175.800 0.064 0.000 1.458 517 F CA -1.136 56.664 58.000 -0.334 0.000 1.117 517 F CB 0.892 39.497 39.000 -0.660 0.000 1.383 517 F HN -0.231 nan 8.300 nan 0.000 0.571 518 D N 1.710 122.353 120.400 0.405 0.000 2.316 518 D HA 0.175 4.817 4.640 0.004 0.000 0.245 518 D C 0.209 176.844 176.300 0.558 0.000 1.171 518 D CA 0.005 54.300 54.000 0.492 0.000 0.856 518 D CB 2.193 43.334 40.800 0.567 0.000 1.090 518 D HN -0.021 nan 8.370 nan 0.000 0.476 519 V N 3.793 123.987 119.914 0.467 0.000 2.493 519 V HA -0.066 4.056 4.120 0.004 0.000 0.292 519 V C 1.065 177.236 176.094 0.130 0.000 1.016 519 V CA -0.084 62.352 62.300 0.226 0.000 1.097 519 V CB -0.023 31.878 31.823 0.131 0.000 0.947 519 V HN 0.362 nan 8.190 nan 0.000 0.479 520 L N 8.737 129.936 121.223 -0.040 0.000 2.467 520 L HA 0.261 4.603 4.340 0.004 0.000 0.270 520 L C -1.548 175.147 176.870 -0.292 0.000 1.205 520 L CA -1.175 53.501 54.840 -0.275 0.000 0.828 520 L CB 0.515 42.503 42.059 -0.118 0.000 1.101 520 L HN 0.498 nan 8.230 nan 0.000 0.479 521 P HA 0.153 nan 4.420 nan 0.000 0.276 521 P C -0.941 176.290 177.300 -0.115 0.000 1.252 521 P CA -0.457 62.449 63.100 -0.324 0.000 0.802 521 P CB 0.841 32.200 31.700 -0.569 0.000 1.035 522 L N 1.005 122.241 121.223 0.021 0.000 2.350 522 L HA 0.319 4.662 4.340 0.004 0.000 0.275 522 L C 0.361 177.306 176.870 0.125 0.000 1.099 522 L CA -0.806 54.105 54.840 0.119 0.000 0.808 522 L CB 0.610 42.787 42.059 0.197 0.000 1.149 522 L HN 0.251 nan 8.230 nan 0.000 0.442 523 L N 5.054 126.382 121.223 0.175 0.000 2.342 523 L HA 0.537 4.880 4.340 0.004 0.000 0.276 523 L C -0.980 175.889 176.870 -0.002 0.000 0.997 523 L CA -0.008 54.857 54.840 0.043 0.000 0.838 523 L CB 1.124 43.235 42.059 0.086 0.000 1.224 523 L HN 0.367 nan 8.230 nan 0.000 0.416 524 L N 4.703 125.895 121.223 -0.051 0.000 2.362 524 L HA 0.585 4.927 4.340 0.004 0.000 0.275 524 L C -0.568 176.208 176.870 -0.157 0.000 0.998 524 L CA -0.552 54.269 54.840 -0.032 0.000 0.820 524 L CB 2.003 44.090 42.059 0.047 0.000 1.270 524 L HN 0.593 nan 8.230 nan 0.000 0.415 525 Q N 2.881 122.587 119.800 -0.156 0.000 2.333 525 Q HA 0.762 5.105 4.340 0.004 0.000 0.268 525 Q C -1.491 174.317 176.000 -0.321 0.000 1.007 525 Q CA -0.598 55.073 55.803 -0.220 0.000 0.810 525 Q CB 2.289 30.972 28.738 -0.090 0.000 1.264 525 Q HN 0.772 nan 8.270 nan 0.000 0.452 526 A N 4.194 126.735 122.820 -0.466 0.000 2.331 526 A HA 0.390 4.713 4.320 0.004 0.000 0.320 526 A C 0.095 177.140 177.584 -0.898 0.000 1.138 526 A CA -0.389 51.046 52.037 -1.003 0.000 0.790 526 A CB 0.763 19.424 19.000 -0.565 0.000 1.206 526 A HN 1.120 nan 8.150 nan 0.000 0.470 527 N N 1.158 119.052 118.700 -1.344 0.000 2.725 527 N HA -0.246 4.497 4.740 0.004 0.000 0.249 527 N C 1.015 176.403 175.510 -0.203 0.000 1.103 527 N CA 1.369 54.181 53.050 -0.398 0.000 0.707 527 N CB -0.662 37.746 38.487 -0.131 0.000 1.043 527 N HN 2.257 nan 8.380 nan 0.000 0.553 528 G N -1.093 107.578 108.800 -0.215 0.000 2.189 528 G HA2 -0.344 3.619 3.960 0.004 0.000 0.267 528 G HA3 -0.344 3.619 3.960 0.004 0.000 0.267 528 G C 0.234 175.098 174.900 -0.060 0.000 0.975 528 G CA 0.623 45.647 45.100 -0.125 0.000 0.644 528 G HN 0.601 nan 8.290 nan 0.000 0.537 529 N N 1.241 119.864 118.700 -0.128 0.000 2.371 529 N HA 0.259 5.001 4.740 0.004 0.000 0.243 529 N C 0.094 175.533 175.510 -0.119 0.000 1.287 529 N CA -0.144 52.856 53.050 -0.083 0.000 0.911 529 N CB 0.277 38.703 38.487 -0.101 0.000 1.142 529 N HN 0.195 nan 8.380 nan 0.000 0.451 530 D N 1.178 121.526 120.400 -0.087 0.000 2.472 530 D HA 0.102 4.745 4.640 0.004 0.000 0.237 530 D C -1.813 174.258 176.300 -0.381 0.000 1.141 530 D CA -0.410 53.438 54.000 -0.253 0.000 0.875 530 D CB 0.120 40.940 40.800 0.032 0.000 1.192 530 D HN 0.295 nan 8.370 nan 0.000 0.450 531 P HA 0.206 nan 4.420 nan 0.000 0.276 531 P C -0.727 176.334 177.300 -0.398 0.000 1.244 531 P CA -0.348 62.367 63.100 -0.641 0.000 0.801 531 P CB 1.188 32.099 31.700 -1.316 0.000 1.006 532 E N 0.210 120.231 120.200 -0.298 0.000 2.312 532 E HA 0.488 4.840 4.350 0.004 0.000 0.267 532 E C -0.691 175.589 176.600 -0.534 0.000 0.894 532 E CA -0.931 55.244 56.400 -0.375 0.000 0.773 532 E CB 1.706 31.186 29.700 -0.367 0.000 1.241 532 E HN 0.333 nan 8.360 nan 0.000 0.432 533 L N 2.648 123.453 121.223 -0.697 0.000 2.312 533 L HA 0.488 4.831 4.340 0.004 0.000 0.281 533 L C -1.031 175.222 176.870 -1.028 0.000 1.070 533 L CA -0.270 54.209 54.840 -0.602 0.000 0.805 533 L CB 0.316 42.161 42.059 -0.357 0.000 1.174 533 L HN 0.441 nan 8.230 nan 0.000 0.434 534 F N 0.921 120.662 119.950 -0.349 0.000 2.581 534 F HA 0.334 4.864 4.527 0.004 0.000 0.311 534 F C -0.087 175.528 175.800 -0.309 0.000 1.113 534 F CA -0.659 57.002 58.000 -0.565 0.000 0.935 534 F CB 1.749 40.034 39.000 -1.192 0.000 1.232 534 F HN 0.347 nan 8.300 nan 0.000 0.445 535 Q N 3.690 123.466 119.800 -0.040 0.000 2.274 535 Q HA 0.496 4.839 4.340 0.004 0.000 0.256 535 Q C -0.555 175.611 176.000 0.275 0.000 0.927 535 Q CA -0.536 55.335 55.803 0.115 0.000 0.939 535 Q CB 1.011 29.837 28.738 0.146 0.000 1.201 535 Q HN 0.680 nan 8.270 nan 0.000 0.426 536 I N 6.640 127.385 120.570 0.292 0.000 2.683 536 I HA 0.043 4.216 4.170 0.004 0.000 0.286 536 I C -1.910 174.335 176.117 0.213 0.000 1.175 536 I CA -1.733 59.745 61.300 0.297 0.000 1.429 536 I CB 0.312 38.399 38.000 0.145 0.000 1.371 536 I HN 0.466 nan 8.210 nan 0.000 0.569 537 P HA 0.024 nan 4.420 nan 0.000 0.261 537 P C -2.007 175.355 177.300 0.103 0.000 1.183 537 P CA -0.835 62.349 63.100 0.140 0.000 0.761 537 P CB 0.071 31.832 31.700 0.103 0.000 0.785 538 P HA -0.201 nan 4.420 nan 0.000 0.216 538 P C 1.357 178.700 177.300 0.071 0.000 1.150 538 P CA 1.388 64.543 63.100 0.093 0.000 0.837 538 P CB -0.205 31.552 31.700 0.096 0.000 0.786 539 E N -0.480 119.757 120.200 0.061 0.000 2.401 539 E HA -0.143 4.209 4.350 0.004 0.000 0.199 539 E C 1.312 177.934 176.600 0.037 0.000 1.023 539 E CA 0.972 57.399 56.400 0.045 0.000 0.859 539 E CB -0.840 28.883 29.700 0.038 0.000 0.780 539 E HN 0.215 nan 8.360 nan 0.000 0.523 540 L N 0.812 122.059 121.223 0.040 0.000 2.529 540 L HA 0.109 4.451 4.340 0.004 0.000 0.223 540 L C 0.541 177.432 176.870 0.035 0.000 1.113 540 L CA 0.319 55.176 54.840 0.030 0.000 0.861 540 L CB 0.583 42.651 42.059 0.016 0.000 1.012 540 L HN -0.115 nan 8.230 nan 0.000 0.461 541 V N 1.627 121.567 119.914 0.044 0.000 2.320 541 V HA 0.184 4.306 4.120 0.004 0.000 0.265 541 V C -0.014 176.116 176.094 0.061 0.000 1.048 541 V CA -0.729 61.598 62.300 0.046 0.000 0.865 541 V CB 1.061 32.911 31.823 0.046 0.000 1.043 541 V HN -0.017 nan 8.190 nan 0.000 0.474 542 L N 6.013 127.276 121.223 0.066 0.000 2.319 542 L HA 0.457 4.799 4.340 0.004 0.000 0.280 542 L C 0.151 177.065 176.870 0.074 0.000 1.099 542 L CA 0.729 55.600 54.840 0.052 0.000 0.828 542 L CB 0.473 42.556 42.059 0.041 0.000 1.150 542 L HN 0.663 nan 8.230 nan 0.000 0.442 543 E N 3.330 123.553 120.200 0.038 0.000 2.312 543 E HA 0.591 4.943 4.350 0.004 0.000 0.267 543 E C -1.493 175.069 176.600 -0.065 0.000 0.894 543 E CA -0.977 55.449 56.400 0.044 0.000 0.773 543 E CB 2.567 32.325 29.700 0.097 0.000 1.241 543 E HN 0.348 nan 8.360 nan 0.000 0.432 544 V N 3.063 122.916 119.914 -0.101 0.000 2.407 544 V HA 0.304 4.426 4.120 0.004 0.000 0.291 544 V C -2.426 173.644 176.094 -0.040 0.000 1.018 544 V CA -2.138 60.050 62.300 -0.186 0.000 0.842 544 V CB 1.384 32.877 31.823 -0.551 0.000 0.996 544 V HN 0.536 nan 8.190 nan 0.000 0.426 545 P HA 0.226 nan 4.420 nan 0.000 0.271 545 P C -0.677 176.667 177.300 0.074 0.000 1.220 545 P CA -0.143 62.964 63.100 0.011 0.000 0.768 545 P CB 0.426 32.130 31.700 0.008 0.000 0.848 546 I N 4.779 125.435 120.570 0.144 0.000 2.325 546 I HA 0.324 4.496 4.170 0.004 0.000 0.291 546 I C 1.071 177.359 176.117 0.285 0.000 1.019 546 I CA -0.304 61.140 61.300 0.239 0.000 1.302 546 I CB 0.146 38.368 38.000 0.370 0.000 1.401 546 I HN 0.452 nan 8.210 nan 0.000 0.485 547 R N 5.518 126.137 120.500 0.197 0.000 2.888 547 R HA 0.534 4.877 4.340 0.004 0.000 0.264 547 R C -1.213 175.099 176.300 0.020 0.000 1.045 547 R CA -0.684 55.535 56.100 0.198 0.000 0.962 547 R CB 2.142 32.558 30.300 0.194 0.000 1.210 547 R HN 0.592 nan 8.270 nan 0.000 0.479 548 H N 1.239 120.185 119.070 -0.207 0.000 2.495 548 H HA 0.310 4.868 4.556 0.004 0.000 0.348 548 H C -1.830 173.193 175.328 -0.509 0.000 1.113 548 H CA -2.051 53.718 56.048 -0.465 0.000 1.195 548 H CB 2.636 32.023 29.762 -0.625 0.000 1.521 548 H HN 0.309 nan 8.280 nan 0.000 0.509 549 P HA -0.075 nan 4.420 nan 0.000 0.220 549 P C 0.487 177.437 177.300 -0.583 0.000 1.148 549 P CA 1.222 63.587 63.100 -1.226 0.000 0.803 549 P CB 0.702 31.519 31.700 -1.472 0.000 0.782 550 K N -2.040 118.079 120.400 -0.469 0.000 2.387 550 K HA 0.150 4.472 4.320 0.004 0.000 0.197 550 K C 0.229 176.732 176.600 -0.161 0.000 1.127 550 K CA 0.117 56.215 56.287 -0.314 0.000 0.950 550 K CB 0.212 32.446 32.500 -0.443 0.000 1.017 550 K HN 0.038 nan 8.250 nan 0.000 0.519 551 F N 3.046 122.984 119.950 -0.019 0.000 2.390 551 F HA 0.084 4.613 4.527 0.004 0.000 0.361 551 F C 1.421 176.960 175.800 -0.435 0.000 1.124 551 F CA -1.686 56.037 58.000 -0.462 0.000 1.149 551 F CB 0.568 38.904 39.000 -1.107 0.000 1.160 551 F HN 0.071 nan 8.300 nan 0.000 0.501 552 D N 4.437 124.782 120.400 -0.092 0.000 2.269 552 D HA -0.157 4.486 4.640 0.004 0.000 0.208 552 D C 1.638 177.971 176.300 0.055 0.000 0.963 552 D CA 0.820 54.824 54.000 0.006 0.000 0.864 552 D CB -0.016 40.828 40.800 0.074 0.000 0.936 552 D HN 0.733 nan 8.370 nan 0.000 0.505 553 W N -0.335 121.070 121.300 0.176 0.000 2.800 553 W HA 0.005 4.667 4.660 0.004 0.000 0.249 553 W C 1.405 177.996 176.519 0.120 0.000 1.294 553 W CA -0.599 56.808 57.345 0.103 0.000 1.402 553 W CB -1.240 28.235 29.460 0.024 0.000 1.126 553 W HN -0.177 nan 8.180 nan 0.000 0.652 554 F N 3.863 123.678 119.950 -0.224 0.000 2.134 554 F HA -0.216 4.313 4.527 0.004 0.000 0.299 554 F C 2.714 178.567 175.800 0.089 0.000 1.097 554 F CA 2.976 60.916 58.000 -0.099 0.000 1.264 554 F CB -0.275 38.565 39.000 -0.265 0.000 1.001 554 F HN -0.135 nan 8.300 nan 0.000 0.479 555 K N -0.471 120.116 120.400 0.312 0.000 2.152 555 K HA -0.203 4.120 4.320 0.004 0.000 0.206 555 K C 1.258 177.948 176.600 0.151 0.000 1.048 555 K CA 1.999 58.423 56.287 0.228 0.000 0.933 555 K CB -0.721 31.881 32.500 0.171 0.000 0.721 555 K HN 0.237 nan 8.250 nan 0.000 0.447 556 D N 1.196 121.688 120.400 0.154 0.000 2.378 556 D HA -0.024 4.618 4.640 0.004 0.000 0.227 556 D C 1.698 178.041 176.300 0.073 0.000 1.012 556 D CA 0.551 54.621 54.000 0.116 0.000 0.905 556 D CB 0.067 40.948 40.800 0.134 0.000 0.895 556 D HN 0.297 nan 8.370 nan 0.000 0.532 557 L N 0.129 121.369 121.223 0.029 0.000 2.456 557 L HA -0.020 4.323 4.340 0.004 0.000 0.224 557 L C 1.653 178.535 176.870 0.020 0.000 1.148 557 L CA 0.629 55.443 54.840 -0.043 0.000 0.825 557 L CB -0.497 41.421 42.059 -0.236 0.000 0.937 557 L HN 0.079 nan 8.230 nan 0.000 0.450 558 G N 0.565 109.400 108.800 0.058 0.000 2.198 558 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 558 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 558 G C 0.123 175.079 174.900 0.095 0.000 1.025 558 G CA -0.044 45.114 45.100 0.096 0.000 0.769 558 G HN 0.261 nan 8.290 nan 0.000 0.507 559 L N -0.378 120.859 121.223 0.024 0.000 2.350 559 L HA 0.693 5.036 4.340 0.004 0.000 0.275 559 L C 0.698 177.466 176.870 -0.169 0.000 1.099 559 L CA -0.298 54.494 54.840 -0.080 0.000 0.808 559 L CB 1.274 43.263 42.059 -0.116 0.000 1.149 559 L HN 0.489 nan 8.230 nan 0.000 0.442 560 K N 1.274 121.390 120.400 -0.473 0.000 2.533 560 K HA 0.562 4.885 4.320 0.004 0.000 0.272 560 K C -1.821 174.813 176.600 0.058 0.000 0.985 560 K CA -1.055 55.102 56.287 -0.218 0.000 0.876 560 K CB 2.373 34.669 32.500 -0.341 0.000 1.452 560 K HN 0.547 nan 8.250 nan 0.000 0.439 561 W N 1.769 123.080 121.300 0.018 0.000 3.075 561 W HA 0.372 5.035 4.660 0.004 0.000 0.334 561 W C -1.329 175.300 176.519 0.183 0.000 1.243 561 W CA -0.862 56.564 57.345 0.136 0.000 1.170 561 W CB 1.803 31.243 29.460 -0.033 0.000 1.452 561 W HN 0.715 nan 8.180 nan 0.000 0.572 562 Y N 0.043 120.322 120.300 -0.034 0.000 2.335 562 Y HA 0.608 5.161 4.550 0.004 0.000 0.323 562 Y C 0.894 177.042 175.900 0.413 0.000 1.224 562 Y CA -0.290 57.844 58.100 0.057 0.000 1.241 562 Y CB 0.503 38.842 38.460 -0.201 0.000 1.235 562 Y HN 0.422 nan 8.280 nan 0.000 0.492 563 G N 1.319 110.406 108.800 0.478 0.000 2.683 563 G HA2 0.044 4.007 3.960 0.004 0.000 0.213 563 G HA3 0.044 4.007 3.960 0.004 0.000 0.213 563 G C -0.393 174.876 174.900 0.615 0.000 1.142 563 G CA -0.002 45.446 45.100 0.580 0.000 0.793 563 G HN 0.523 nan 8.290 nan 0.000 0.534 564 L N 2.529 124.064 121.223 0.520 0.000 2.283 564 L HA 0.488 4.831 4.340 0.004 0.000 0.281 564 L C -2.366 174.652 176.870 0.247 0.000 1.033 564 L CA -2.765 52.260 54.840 0.308 0.000 0.848 564 L CB 1.572 43.749 42.059 0.196 0.000 1.226 564 L HN -0.198 nan 8.230 nan 0.000 0.429 565 P HA 0.342 nan 4.420 nan 0.000 0.282 565 P C -1.302 175.905 177.300 -0.155 0.000 1.274 565 P CA -0.250 62.708 63.100 -0.237 0.000 0.770 565 P CB 1.278 32.494 31.700 -0.807 0.000 0.867 566 A N 4.140 126.870 122.820 -0.150 0.000 2.745 566 A HA 0.398 4.720 4.320 0.004 0.000 0.301 566 A C -0.496 176.864 177.584 -0.372 0.000 1.188 566 A CA -0.604 51.286 52.037 -0.246 0.000 0.746 566 A CB 0.627 19.505 19.000 -0.203 0.000 1.207 566 A HN 0.283 nan 8.150 nan 0.000 0.432 567 V N 2.737 122.282 119.914 -0.615 0.000 2.470 567 V HA 0.307 4.429 4.120 0.004 0.000 0.276 567 V C 1.145 176.779 176.094 -0.767 0.000 1.040 567 V CA 1.106 62.975 62.300 -0.718 0.000 1.008 567 V CB 1.020 32.230 31.823 -1.022 0.000 0.990 567 V HN 1.082 nan 8.190 nan 0.000 0.477 568 S N 1.644 117.097 115.700 -0.411 0.000 2.900 568 S HA 0.071 4.543 4.470 0.004 0.000 0.253 568 S C 0.715 175.241 174.600 -0.123 0.000 1.029 568 S CA -0.151 57.897 58.200 -0.253 0.000 1.096 568 S CB -0.143 62.950 63.200 -0.179 0.000 1.067 568 S HN 0.795 nan 8.310 nan 0.000 0.610 569 N N 1.073 119.700 118.700 -0.121 0.000 2.214 569 N HA 0.321 5.064 4.740 0.004 0.000 0.214 569 N C 0.020 175.548 175.510 0.029 0.000 1.132 569 N CA -0.311 52.711 53.050 -0.047 0.000 0.856 569 N CB -0.215 38.234 38.487 -0.063 0.000 1.020 569 N HN 0.386 nan 8.380 nan 0.000 0.509 570 M N 0.226 119.866 119.600 0.067 0.000 2.513 570 M HA 0.405 4.888 4.480 0.004 0.000 0.291 570 M C -0.666 175.774 176.300 0.232 0.000 1.190 570 M CA -1.001 54.409 55.300 0.183 0.000 0.960 570 M CB 1.962 34.714 32.600 0.254 0.000 1.517 570 M HN 0.036 nan 8.290 nan 0.000 0.499 571 L N 1.816 123.187 121.223 0.246 0.000 2.346 571 L HA 0.581 4.923 4.340 0.004 0.000 0.276 571 L C -1.570 175.455 176.870 0.259 0.000 1.006 571 L CA -0.950 54.023 54.840 0.222 0.000 0.817 571 L CB 1.565 43.700 42.059 0.126 0.000 1.272 571 L HN 0.567 nan 8.230 nan 0.000 0.421 572 L N 4.689 126.063 121.223 0.251 0.000 2.272 572 L HA 0.477 4.819 4.340 0.004 0.000 0.289 572 L C -0.554 176.360 176.870 0.074 0.000 1.032 572 L CA 0.233 55.117 54.840 0.074 0.000 0.810 572 L CB 1.345 43.445 42.059 0.069 0.000 1.205 572 L HN 0.712 nan 8.230 nan 0.000 0.422 573 E N 5.920 126.076 120.200 -0.074 0.000 2.145 573 E HA 0.528 4.880 4.350 0.004 0.000 0.270 573 E C -1.525 175.002 176.600 -0.123 0.000 0.906 573 E CA -0.528 55.844 56.400 -0.047 0.000 0.761 573 E CB 1.055 30.722 29.700 -0.054 0.000 1.116 573 E HN 0.725 nan 8.360 nan 0.000 0.408 574 I N 3.347 123.851 120.570 -0.110 0.000 2.512 574 I HA 0.306 4.478 4.170 0.004 0.000 0.287 574 I C 0.706 176.600 176.117 -0.372 0.000 1.069 574 I CA -0.608 60.491 61.300 -0.335 0.000 1.056 574 I CB 2.066 39.814 38.000 -0.420 0.000 1.229 574 I HN 0.867 nan 8.210 nan 0.000 0.429 575 G N 4.031 112.593 108.800 -0.397 0.000 2.258 575 G HA2 -0.132 3.831 3.960 0.004 0.000 0.274 575 G HA3 -0.132 3.831 3.960 0.004 0.000 0.274 575 G C 1.026 175.973 174.900 0.079 0.000 1.021 575 G CA 0.690 45.743 45.100 -0.078 0.000 0.798 575 G HN 1.647 nan 8.290 nan 0.000 0.507 576 G N -1.998 106.804 108.800 0.005 0.000 2.195 576 G HA2 -0.217 3.746 3.960 0.004 0.000 0.246 576 G HA3 -0.217 3.746 3.960 0.004 0.000 0.246 576 G C 0.480 175.367 174.900 -0.022 0.000 0.984 576 G CA 0.463 45.577 45.100 0.024 0.000 0.633 576 G HN 1.305 nan 8.290 nan 0.000 0.525 577 L N 0.861 122.032 121.223 -0.086 0.000 2.395 577 L HA 0.559 4.901 4.340 0.004 0.000 0.269 577 L C 0.363 177.085 176.870 -0.247 0.000 1.133 577 L CA -0.383 54.316 54.840 -0.235 0.000 0.812 577 L CB 0.923 42.749 42.059 -0.389 0.000 1.125 577 L HN 0.182 nan 8.230 nan 0.000 0.452 578 E N 2.618 122.601 120.200 -0.361 0.000 2.165 578 E HA 0.344 4.696 4.350 0.004 0.000 0.266 578 E C -1.454 174.919 176.600 -0.378 0.000 0.889 578 E CA -0.367 55.894 56.400 -0.230 0.000 0.756 578 E CB 1.488 31.119 29.700 -0.116 0.000 1.131 578 E HN 0.279 nan 8.360 nan 0.000 0.411 579 F N 1.997 121.932 119.950 -0.025 0.000 2.291 579 F HA 0.095 4.624 4.527 0.004 0.000 0.368 579 F C 1.442 177.287 175.800 0.075 0.000 1.085 579 F CA -0.492 57.515 58.000 0.012 0.000 1.165 579 F CB 1.049 40.040 39.000 -0.014 0.000 1.429 579 F HN 0.416 nan 8.300 nan 0.000 0.503 580 S N 1.018 116.826 115.700 0.181 0.000 2.555 580 S HA 0.274 4.747 4.470 0.004 0.000 0.230 580 S C 0.767 175.493 174.600 0.209 0.000 0.978 580 S CA 0.241 58.540 58.200 0.164 0.000 0.934 580 S CB 0.056 63.322 63.200 0.109 0.000 0.766 580 S HN 0.465 nan 8.310 nan 0.000 0.533 581 A N 0.953 123.951 122.820 0.297 0.000 2.410 581 A HA 0.586 4.909 4.320 0.004 0.000 0.289 581 A C -0.136 177.710 177.584 0.437 0.000 1.200 581 A CA -0.654 51.589 52.037 0.344 0.000 0.751 581 A CB 0.257 19.474 19.000 0.362 0.000 1.161 581 A HN 0.985 nan 8.150 nan 0.000 0.459 582 C N 0.606 120.104 119.300 0.330 0.000 3.327 582 C HA 0.472 4.935 4.460 0.004 0.000 0.192 582 C C -2.824 172.312 174.990 0.244 0.000 1.603 582 C CA -1.815 57.371 59.018 0.280 0.000 1.222 582 C CB -0.323 27.613 27.740 0.327 0.000 1.981 582 C HN 0.540 nan 8.230 nan 0.000 0.563 583 P HA 0.298 nan 4.420 nan 0.000 0.265 583 P C -0.597 176.725 177.300 0.037 0.000 1.193 583 P CA 0.981 64.042 63.100 -0.065 0.000 0.765 583 P CB 0.378 32.008 31.700 -0.117 0.000 0.823 584 F N -0.246 119.641 119.950 -0.105 0.000 2.588 584 F HA 0.773 5.303 4.527 0.004 0.000 0.314 584 F C -0.541 175.174 175.800 -0.141 0.000 1.069 584 F CA -1.205 56.738 58.000 -0.095 0.000 0.931 584 F CB 1.605 40.416 39.000 -0.314 0.000 1.260 584 F HN 0.362 nan 8.300 nan 0.000 0.465 585 S N 0.348 116.133 115.700 0.141 0.000 2.564 585 S HA 0.963 5.436 4.470 0.004 0.000 0.274 585 S C -0.670 173.883 174.600 -0.078 0.000 1.124 585 S CA -0.204 58.012 58.200 0.026 0.000 0.869 585 S CB 1.544 64.846 63.200 0.169 0.000 1.105 585 S HN 1.415 nan 8.310 nan 0.000 0.472 586 G N -0.074 108.636 108.800 -0.149 0.000 3.366 586 G HA2 0.743 4.705 3.960 0.004 0.000 0.179 586 G HA3 0.743 4.705 3.960 0.004 0.000 0.179 586 G C -1.501 173.402 174.900 0.006 0.000 1.143 586 G CA -0.408 44.538 45.100 -0.256 0.000 0.810 586 G HN 1.070 nan 8.290 nan 0.000 0.697 587 W N -1.632 119.673 121.300 0.009 0.000 3.029 587 W HA 0.802 5.464 4.660 0.004 0.000 0.339 587 W C -1.550 174.968 176.519 -0.003 0.000 1.198 587 W CA -2.093 55.270 57.345 0.030 0.000 1.148 587 W CB 0.559 30.086 29.460 0.112 0.000 1.451 587 W HN 0.431 nan 8.180 nan 0.000 0.564 588 Y N 2.454 122.946 120.300 0.319 0.000 2.309 588 Y HA 0.272 4.824 4.550 0.004 0.000 0.327 588 Y C 0.984 176.952 175.900 0.114 0.000 1.172 588 Y CA -0.742 57.420 58.100 0.103 0.000 1.280 588 Y CB 1.333 39.756 38.460 -0.062 0.000 1.234 588 Y HN 0.372 nan 8.280 nan 0.000 0.512 589 M N 2.521 122.264 119.600 0.238 0.000 2.216 589 M HA 0.265 4.747 4.480 0.004 0.000 0.356 589 M C 1.204 177.505 176.300 0.003 0.000 1.205 589 M CA 0.211 55.589 55.300 0.129 0.000 1.122 589 M CB 1.054 33.708 32.600 0.091 0.000 1.571 589 M HN 0.913 nan 8.290 nan 0.000 0.464 590 G N 1.235 110.000 108.800 -0.058 0.000 2.450 590 G HA2 -0.247 3.715 3.960 0.004 0.000 0.220 590 G HA3 -0.247 3.715 3.960 0.004 0.000 0.220 590 G C 1.166 175.925 174.900 -0.235 0.000 1.130 590 G CA 1.460 46.441 45.100 -0.199 0.000 0.760 590 G HN 0.883 nan 8.290 nan 0.000 0.557 591 T N -0.868 113.587 114.554 -0.164 0.000 2.962 591 T HA -0.008 4.344 4.350 0.004 0.000 0.270 591 T C 1.901 176.452 174.700 -0.248 0.000 1.088 591 T CA 1.483 63.447 62.100 -0.228 0.000 1.127 591 T CB -0.209 68.488 68.868 -0.284 0.000 0.883 591 T HN 0.510 nan 8.240 nan 0.000 0.493 592 E N 0.984 121.055 120.200 -0.214 0.000 2.110 592 E HA -0.033 4.319 4.350 0.004 0.000 0.193 592 E C 2.053 178.384 176.600 -0.450 0.000 0.988 592 E CA 1.310 57.591 56.400 -0.199 0.000 0.804 592 E CB -0.321 29.404 29.700 0.042 0.000 0.745 592 E HN 0.603 nan 8.360 nan 0.000 0.458 593 I N 0.314 120.442 120.570 -0.737 0.000 2.296 593 I HA -0.066 4.107 4.170 0.004 0.000 0.242 593 I C 2.574 178.136 176.117 -0.926 0.000 1.087 593 I CA 1.051 61.638 61.300 -1.189 0.000 1.393 593 I CB -0.444 36.686 38.000 -1.451 0.000 1.093 593 I HN 0.095 nan 8.210 nan 0.000 0.421 594 G N 0.385 108.869 108.800 -0.527 0.000 2.448 594 G HA2 -0.059 3.904 3.960 0.004 0.000 0.218 594 G HA3 -0.059 3.904 3.960 0.004 0.000 0.218 594 G C 1.559 176.397 174.900 -0.104 0.000 1.135 594 G CA 0.743 45.723 45.100 -0.201 0.000 0.784 594 G HN 0.217 nan 8.290 nan 0.000 0.543 595 V N 0.003 119.809 119.914 -0.180 0.000 2.484 595 V HA 0.124 4.246 4.120 0.004 0.000 0.236 595 V C 2.511 178.539 176.094 -0.111 0.000 1.062 595 V CA 1.341 63.567 62.300 -0.124 0.000 1.081 595 V CB -0.388 31.339 31.823 -0.160 0.000 0.751 595 V HN 0.300 nan 8.190 nan 0.000 0.484 596 R N 0.489 120.892 120.500 -0.161 0.000 2.064 596 R HA -0.151 4.192 4.340 0.004 0.000 0.228 596 R C 2.066 178.312 176.300 -0.089 0.000 1.144 596 R CA 2.196 58.225 56.100 -0.118 0.000 0.932 596 R CB -0.474 29.751 30.300 -0.125 0.000 0.833 596 R HN 0.470 nan 8.270 nan 0.000 0.429 597 D N -0.414 119.845 120.400 -0.234 0.000 2.117 597 D HA -0.175 4.467 4.640 0.004 0.000 0.197 597 D C 1.851 178.164 176.300 0.022 0.000 0.987 597 D CA 1.472 55.330 54.000 -0.236 0.000 0.829 597 D CB -0.296 39.968 40.800 -0.893 0.000 0.961 597 D HN 0.452 nan 8.370 nan 0.000 0.460 598 Y N -0.560 119.658 120.300 -0.137 0.000 2.314 598 Y HA -0.013 4.540 4.550 0.004 0.000 0.294 598 Y C 2.247 178.196 175.900 0.082 0.000 1.119 598 Y CA 0.181 58.285 58.100 0.007 0.000 1.179 598 Y CB 0.371 38.806 38.460 -0.042 0.000 1.025 598 Y HN 0.020 nan 8.280 nan 0.000 0.541 599 C N -1.022 118.388 119.300 0.184 0.000 3.230 599 C HA 0.166 4.629 4.460 0.004 0.000 0.300 599 C C 0.155 175.191 174.990 0.078 0.000 1.292 599 C CA -0.708 58.385 59.018 0.126 0.000 1.707 599 C CB -0.568 27.222 27.740 0.084 0.000 2.181 599 C HN 0.232 nan 8.230 nan 0.000 0.655 600 D N 2.266 122.702 120.400 0.061 0.000 2.525 600 D HA -0.003 4.640 4.640 0.004 0.000 0.235 600 D C 1.006 177.344 176.300 0.064 0.000 1.137 600 D CA 0.506 54.532 54.000 0.042 0.000 0.868 600 D CB 0.490 41.310 40.800 0.033 0.000 1.180 600 D HN 0.277 nan 8.370 nan 0.000 0.465 601 N N 0.470 119.196 118.700 0.044 0.000 2.289 601 N HA -0.137 4.605 4.740 0.004 0.000 0.184 601 N C 1.271 176.805 175.510 0.041 0.000 1.016 601 N CA 0.632 53.710 53.050 0.046 0.000 0.872 601 N CB -0.053 38.455 38.487 0.035 0.000 0.973 601 N HN 0.363 nan 8.380 nan 0.000 0.433 602 S N -0.520 115.202 115.700 0.037 0.000 2.605 602 S HA 0.256 4.729 4.470 0.004 0.000 0.217 602 S C 1.045 175.665 174.600 0.033 0.000 0.958 602 S CA -0.354 57.864 58.200 0.030 0.000 0.919 602 S CB 0.652 63.869 63.200 0.029 0.000 0.780 602 S HN 0.013 nan 8.310 nan 0.000 0.507 603 R N 0.137 120.671 120.500 0.056 0.000 2.845 603 R HA 0.400 4.742 4.340 0.004 0.000 0.112 603 R C 0.682 177.013 176.300 0.052 0.000 1.012 603 R CA -0.515 55.633 56.100 0.080 0.000 0.744 603 R CB -1.013 29.394 30.300 0.179 0.000 0.926 603 R HN 0.277 nan 8.270 nan 0.000 0.376 604 Y N 1.660 122.075 120.300 0.192 0.000 2.439 604 Y HA 0.004 4.556 4.550 0.004 0.000 0.292 604 Y C 0.742 176.714 175.900 0.121 0.000 1.130 604 Y CA 1.142 59.353 58.100 0.184 0.000 1.254 604 Y CB -0.102 38.539 38.460 0.300 0.000 1.000 604 Y HN 0.532 nan 8.280 nan 0.000 0.554 605 N N 1.072 119.921 118.700 0.247 0.000 2.714 605 N HA -0.216 4.526 4.740 0.004 0.000 0.253 605 N C 0.307 175.903 175.510 0.143 0.000 1.024 605 N CA 0.477 53.620 53.050 0.155 0.000 0.726 605 N CB -1.062 37.485 38.487 0.101 0.000 0.908 605 N HN 0.622 nan 8.380 nan 0.000 0.542 606 I N -2.836 117.824 120.570 0.150 0.000 3.883 606 I HA 0.072 4.245 4.170 0.004 0.000 0.326 606 I C 1.919 178.099 176.117 0.105 0.000 1.283 606 I CA -0.438 60.917 61.300 0.093 0.000 1.161 606 I CB -0.045 37.965 38.000 0.017 0.000 1.012 606 I HN 0.162 nan 8.210 nan 0.000 0.421 607 L N 1.134 122.444 121.223 0.146 0.000 2.012 607 L HA -0.172 4.171 4.340 0.004 0.000 0.210 607 L C 2.738 179.767 176.870 0.266 0.000 1.073 607 L CA 1.752 56.710 54.840 0.197 0.000 0.748 607 L CB -0.422 41.739 42.059 0.171 0.000 0.891 607 L HN 0.377 nan 8.230 nan 0.000 0.431 608 E N -0.393 119.946 120.200 0.231 0.000 2.051 608 E HA -0.277 4.075 4.350 0.004 0.000 0.192 608 E C 2.036 178.644 176.600 0.013 0.000 0.991 608 E CA 1.241 57.732 56.400 0.151 0.000 0.799 608 E CB -0.056 29.701 29.700 0.096 0.000 0.748 608 E HN 0.476 nan 8.360 nan 0.000 0.449 609 E N 0.528 120.730 120.200 0.003 0.000 2.058 609 E HA -0.168 4.184 4.350 0.004 0.000 0.194 609 E C 2.214 178.750 176.600 -0.107 0.000 0.997 609 E CA 1.061 57.420 56.400 -0.068 0.000 0.801 609 E CB 0.185 29.851 29.700 -0.057 0.000 0.746 609 E HN 0.022 nan 8.360 nan 0.000 0.450 610 V N 1.061 120.961 119.914 -0.023 0.000 2.343 610 V HA -0.270 3.853 4.120 0.004 0.000 0.247 610 V C 2.389 178.488 176.094 0.008 0.000 1.051 610 V CA 1.830 64.151 62.300 0.034 0.000 1.036 610 V CB -0.692 31.235 31.823 0.174 0.000 0.654 610 V HN 0.387 nan 8.190 nan 0.000 0.451 611 A N -0.762 122.093 122.820 0.058 0.000 1.930 611 A HA -0.217 4.106 4.320 0.004 0.000 0.217 611 A C 2.311 179.802 177.584 -0.155 0.000 1.175 611 A CA 1.865 53.927 52.037 0.042 0.000 0.627 611 A CB -0.420 18.703 19.000 0.205 0.000 0.815 611 A HN 0.500 nan 8.150 nan 0.000 0.443 612 K N -0.292 119.976 120.400 -0.220 0.000 1.991 612 K HA -0.168 4.155 4.320 0.004 0.000 0.212 612 K C 1.986 178.366 176.600 -0.365 0.000 1.049 612 K CA 1.590 57.709 56.287 -0.280 0.000 0.932 612 K CB -0.131 32.220 32.500 -0.249 0.000 0.717 612 K HN 0.161 nan 8.250 nan 0.000 0.441 613 K N 0.337 120.427 120.400 -0.518 0.000 2.152 613 K HA -0.116 4.206 4.320 0.004 0.000 0.206 613 K C 1.881 177.929 176.600 -0.920 0.000 1.048 613 K CA 1.377 57.096 56.287 -0.947 0.000 0.933 613 K CB -0.128 31.385 32.500 -1.645 0.000 0.721 613 K HN 0.309 nan 8.250 nan 0.000 0.447 614 M N 0.006 119.298 119.600 -0.514 0.000 2.595 614 M HA -0.072 4.411 4.480 0.004 0.000 0.248 614 M C -0.181 176.003 176.300 -0.194 0.000 1.119 614 M CA 0.329 55.471 55.300 -0.264 0.000 1.079 614 M CB -0.186 32.365 32.600 -0.081 0.000 1.472 614 M HN 0.042 nan 8.290 nan 0.000 0.501 615 D N 1.569 121.833 120.400 -0.226 0.000 2.708 615 D HA -0.160 4.482 4.640 0.004 0.000 0.236 615 D C -0.788 175.446 176.300 -0.109 0.000 1.146 615 D CA 0.385 54.283 54.000 -0.171 0.000 0.662 615 D CB -0.932 39.781 40.800 -0.147 0.000 1.059 615 D HN 0.302 nan 8.370 nan 0.000 0.428 616 L N -0.086 121.081 121.223 -0.093 0.000 2.464 616 L HA 0.218 4.560 4.340 0.004 0.000 0.264 616 L C 1.109 177.918 176.870 -0.102 0.000 1.199 616 L CA -0.455 54.366 54.840 -0.031 0.000 0.818 616 L CB 0.322 42.429 42.059 0.080 0.000 1.102 616 L HN 0.091 nan 8.230 nan 0.000 0.473 617 D N 2.185 122.560 120.400 -0.042 0.000 2.346 617 D HA 0.048 4.691 4.640 0.004 0.000 0.267 617 D C 0.401 176.595 176.300 -0.177 0.000 1.320 617 D CA 0.473 54.428 54.000 -0.075 0.000 0.951 617 D CB 0.741 41.543 40.800 0.002 0.000 1.079 617 D HN 0.379 nan 8.370 nan 0.000 0.509 618 M N 2.856 122.213 119.600 -0.405 0.000 2.431 618 M HA 0.143 4.626 4.480 0.004 0.000 0.237 618 M C 1.740 177.822 176.300 -0.363 0.000 1.130 618 M CA -0.145 54.655 55.300 -0.833 0.000 1.002 618 M CB 0.473 32.444 32.600 -1.047 0.000 1.524 618 M HN 0.225 nan 8.290 nan 0.000 0.482 619 R N 1.600 122.010 120.500 -0.149 0.000 2.092 619 R HA -0.046 4.296 4.340 0.004 0.000 0.231 619 R C 0.040 176.369 176.300 0.049 0.000 1.119 619 R CA 1.028 57.101 56.100 -0.045 0.000 0.970 619 R CB 0.142 30.424 30.300 -0.030 0.000 0.864 619 R HN 0.311 nan 8.270 nan 0.000 0.440 620 K N -1.235 119.241 120.400 0.125 0.000 2.498 620 K HA 0.207 4.529 4.320 0.004 0.000 0.254 620 K C 0.356 177.131 176.600 0.293 0.000 0.933 620 K CA -0.365 56.029 56.287 0.178 0.000 0.806 620 K CB 1.815 34.378 32.500 0.104 0.000 1.301 620 K HN -0.147 nan 8.250 nan 0.000 0.432 621 T N -1.811 112.881 114.554 0.230 0.000 2.822 621 T HA -0.236 4.116 4.350 0.004 0.000 0.270 621 T C 1.765 176.497 174.700 0.052 0.000 1.064 621 T CA 1.866 64.030 62.100 0.107 0.000 1.131 621 T CB -0.526 68.347 68.868 0.009 0.000 0.858 621 T HN 0.664 nan 8.240 nan 0.000 0.483 622 S N 1.697 117.445 115.700 0.081 0.000 2.603 622 S HA -0.021 4.451 4.470 0.004 0.000 0.229 622 S C 2.064 176.708 174.600 0.072 0.000 0.972 622 S CA 0.668 58.901 58.200 0.054 0.000 0.935 622 S CB -0.820 62.408 63.200 0.045 0.000 0.769 622 S HN 0.783 nan 8.310 nan 0.000 0.536 623 S N 1.734 117.511 115.700 0.129 0.000 2.522 623 S HA 0.203 4.675 4.470 0.004 0.000 0.227 623 S C 0.977 175.647 174.600 0.116 0.000 0.986 623 S CA 0.288 58.570 58.200 0.137 0.000 0.929 623 S CB -1.000 62.319 63.200 0.198 0.000 0.769 623 S HN 0.651 nan 8.310 nan 0.000 0.529 624 L N 0.766 122.023 121.223 0.057 0.000 3.717 624 L HA -0.174 4.168 4.340 0.004 0.000 0.411 624 L C 1.624 178.497 176.870 0.004 0.000 1.233 624 L CA 0.685 55.506 54.840 -0.031 0.000 0.917 624 L CB -2.492 39.564 42.059 -0.005 0.000 1.902 624 L HN 0.754 nan 8.230 nan 0.000 0.894 625 W N 0.077 121.391 121.300 0.024 0.000 2.363 625 W HA -0.157 4.506 4.660 0.004 0.000 0.296 625 W C 1.717 178.257 176.519 0.035 0.000 1.212 625 W CA 1.374 58.735 57.345 0.026 0.000 1.260 625 W CB -0.648 28.819 29.460 0.012 0.000 1.131 625 W HN 0.272 nan 8.180 nan 0.000 0.530 626 K N 1.061 121.034 120.400 -0.711 0.000 2.026 626 K HA -0.163 4.160 4.320 0.004 0.000 0.208 626 K C 1.539 178.013 176.600 -0.210 0.000 1.048 626 K CA 2.360 58.264 56.287 -0.639 0.000 0.929 626 K CB -0.393 31.546 32.500 -0.935 0.000 0.713 626 K HN 0.034 nan 8.250 nan 0.000 0.439 627 D N 0.769 121.064 120.400 -0.174 0.000 2.123 627 D HA -0.172 4.471 4.640 0.004 0.000 0.196 627 D C 2.015 178.330 176.300 0.026 0.000 0.992 627 D CA 1.188 55.152 54.000 -0.061 0.000 0.833 627 D CB -0.051 40.718 40.800 -0.051 0.000 0.954 627 D HN 0.233 nan 8.370 nan 0.000 0.455 628 Q N 0.205 120.046 119.800 0.069 0.000 2.020 628 Q HA -0.107 4.235 4.340 0.004 0.000 0.202 628 Q C 2.364 178.470 176.000 0.176 0.000 0.982 628 Q CA 1.411 57.294 55.803 0.133 0.000 0.838 628 Q CB -0.242 28.594 28.738 0.164 0.000 0.899 628 Q HN 0.321 nan 8.270 nan 0.000 0.423 629 A N 0.910 123.850 122.820 0.199 0.000 1.933 629 A HA -0.176 4.146 4.320 0.004 0.000 0.218 629 A C 2.061 179.768 177.584 0.205 0.000 1.175 629 A CA 1.108 53.288 52.037 0.239 0.000 0.628 629 A CB -0.604 18.561 19.000 0.274 0.000 0.814 629 A HN 0.330 nan 8.150 nan 0.000 0.444 630 L N -0.027 121.273 121.223 0.128 0.000 2.012 630 L HA -0.127 4.215 4.340 0.004 0.000 0.210 630 L C 2.410 179.346 176.870 0.110 0.000 1.073 630 L CA 1.979 56.877 54.840 0.095 0.000 0.748 630 L CB -0.570 41.502 42.059 0.021 0.000 0.891 630 L HN 0.162 nan 8.230 nan 0.000 0.431 631 V N -0.270 119.712 119.914 0.112 0.000 2.343 631 V HA -0.229 3.894 4.120 0.004 0.000 0.247 631 V C 2.649 178.839 176.094 0.160 0.000 1.051 631 V CA 1.726 64.098 62.300 0.120 0.000 1.036 631 V CB -0.701 31.192 31.823 0.116 0.000 0.654 631 V HN 0.446 nan 8.190 nan 0.000 0.451 632 E N -0.002 120.332 120.200 0.225 0.000 2.085 632 E HA -0.181 4.172 4.350 0.004 0.000 0.194 632 E C 2.117 178.880 176.600 0.272 0.000 0.994 632 E CA 1.381 57.964 56.400 0.305 0.000 0.801 632 E CB -0.354 29.578 29.700 0.386 0.000 0.743 632 E HN 0.586 nan 8.360 nan 0.000 0.453 633 I N 1.589 122.335 120.570 0.292 0.000 2.226 633 I HA -0.250 3.922 4.170 0.004 0.000 0.245 633 I C 2.113 178.329 176.117 0.166 0.000 1.100 633 I CA 0.873 62.367 61.300 0.323 0.000 1.374 633 I CB -0.257 37.973 38.000 0.383 0.000 1.057 633 I HN 0.059 nan 8.210 nan 0.000 0.413 634 N N 0.679 119.449 118.700 0.116 0.000 2.244 634 N HA -0.105 4.638 4.740 0.004 0.000 0.183 634 N C 1.995 177.520 175.510 0.025 0.000 1.016 634 N CA 1.269 54.346 53.050 0.045 0.000 0.866 634 N CB -0.017 38.487 38.487 0.029 0.000 0.980 634 N HN 0.362 nan 8.380 nan 0.000 0.430 635 I N 1.327 121.913 120.570 0.026 0.000 2.202 635 I HA -0.235 3.938 4.170 0.004 0.000 0.242 635 I C 2.446 178.488 176.117 -0.125 0.000 1.091 635 I CA 0.741 62.007 61.300 -0.058 0.000 1.368 635 I CB -0.218 37.715 38.000 -0.111 0.000 1.058 635 I HN 0.049 nan 8.210 nan 0.000 0.410 636 A N 0.361 123.086 122.820 -0.159 0.000 1.865 636 A HA -0.201 4.122 4.320 0.004 0.000 0.217 636 A C 2.415 179.984 177.584 -0.024 0.000 1.191 636 A CA 2.114 54.003 52.037 -0.246 0.000 0.623 636 A CB -1.120 17.432 19.000 -0.746 0.000 0.826 636 A HN 0.240 nan 8.150 nan 0.000 0.444 637 V N 0.032 119.958 119.914 0.020 0.000 2.255 637 V HA -0.293 3.830 4.120 0.004 0.000 0.247 637 V C 2.612 178.741 176.094 0.057 0.000 1.051 637 V CA 2.174 64.510 62.300 0.059 0.000 1.018 637 V CB -0.820 30.956 31.823 -0.078 0.000 0.641 637 V HN 0.572 nan 8.190 nan 0.000 0.445 638 L N -1.397 119.828 121.223 0.005 0.000 2.046 638 L HA -0.212 4.130 4.340 0.004 0.000 0.208 638 L C 2.499 179.431 176.870 0.103 0.000 1.077 638 L CA 2.018 56.876 54.840 0.030 0.000 0.747 638 L CB -0.744 41.326 42.059 0.018 0.000 0.896 638 L HN 0.427 nan 8.230 nan 0.000 0.432 639 Y N 0.439 120.709 120.300 -0.050 0.000 2.181 639 Y HA -0.255 4.297 4.550 0.004 0.000 0.288 639 Y C 2.705 178.597 175.900 -0.013 0.000 1.146 639 Y CA 1.651 59.707 58.100 -0.073 0.000 1.164 639 Y CB -0.231 38.117 38.460 -0.187 0.000 0.982 639 Y HN 0.066 nan 8.280 nan 0.000 0.515 640 S N 0.140 115.820 115.700 -0.033 0.000 2.345 640 S HA -0.149 4.324 4.470 0.004 0.000 0.220 640 S C 1.769 176.338 174.600 -0.052 0.000 1.031 640 S CA 1.428 59.574 58.200 -0.090 0.000 0.996 640 S CB -0.753 62.504 63.200 0.095 0.000 0.882 640 S HN 0.434 nan 8.310 nan 0.000 0.445 641 F N 1.983 121.879 119.950 -0.091 0.000 2.095 641 F HA -0.161 4.368 4.527 0.004 0.000 0.298 641 F C 2.705 178.451 175.800 -0.091 0.000 1.104 641 F CA 1.356 59.324 58.000 -0.054 0.000 1.232 641 F CB -0.822 38.175 39.000 -0.004 0.000 0.987 641 F HN 0.206 nan 8.300 nan 0.000 0.475 642 Q N -0.584 119.255 119.800 0.065 0.000 2.096 642 Q HA -0.178 4.165 4.340 0.004 0.000 0.204 642 Q C 2.384 178.315 176.000 -0.115 0.000 0.982 642 Q CA 2.033 57.822 55.803 -0.024 0.000 0.850 642 Q CB -0.372 28.354 28.738 -0.020 0.000 0.901 642 Q HN 0.264 nan 8.270 nan 0.000 0.422 643 S N 0.845 116.402 115.700 -0.239 0.000 2.382 643 S HA -0.126 4.347 4.470 0.004 0.000 0.228 643 S C 0.967 175.454 174.600 -0.189 0.000 1.027 643 S CA 1.305 59.335 58.200 -0.283 0.000 0.991 643 S CB -0.112 62.782 63.200 -0.510 0.000 0.823 643 S HN 0.336 nan 8.310 nan 0.000 0.469 644 D N 0.654 120.946 120.400 -0.179 0.000 2.340 644 D HA 0.134 4.776 4.640 0.004 0.000 0.220 644 D C -0.001 176.225 176.300 -0.123 0.000 1.039 644 D CA 0.146 54.054 54.000 -0.152 0.000 0.866 644 D CB -0.047 40.639 40.800 -0.190 0.000 0.913 644 D HN 0.319 nan 8.370 nan 0.000 0.523 645 K N -0.484 119.856 120.400 -0.100 0.000 3.125 645 K HA -0.134 4.188 4.320 0.004 0.000 0.268 645 K C -0.803 175.759 176.600 -0.064 0.000 1.078 645 K CA 0.086 56.330 56.287 -0.072 0.000 0.775 645 K CB -1.805 30.654 32.500 -0.069 0.000 1.253 645 K HN 0.024 nan 8.250 nan 0.000 0.486 646 V N 1.285 121.167 119.914 -0.054 0.000 2.398 646 V HA 0.137 4.259 4.120 0.004 0.000 0.286 646 V C 0.825 176.999 176.094 0.133 0.000 1.026 646 V CA -0.632 61.661 62.300 -0.011 0.000 0.868 646 V CB 1.894 33.609 31.823 -0.181 0.000 0.982 646 V HN 0.251 nan 8.190 nan 0.000 0.443 647 T N 6.661 121.257 114.554 0.070 0.000 2.905 647 T HA 0.349 4.701 4.350 0.004 0.000 0.299 647 T C -0.231 174.568 174.700 0.165 0.000 1.024 647 T CA 0.943 63.021 62.100 -0.036 0.000 1.151 647 T CB -0.023 68.659 68.868 -0.309 0.000 0.987 647 T HN 0.549 nan 8.240 nan 0.000 0.535 648 I N 2.466 123.085 120.570 0.082 0.000 3.004 648 I HA 0.632 4.805 4.170 0.004 0.000 0.305 648 I C -1.530 174.649 176.117 0.103 0.000 1.312 648 I CA -1.019 60.366 61.300 0.142 0.000 0.992 648 I CB 2.079 40.092 38.000 0.022 0.000 1.282 648 I HN 0.414 nan 8.210 nan 0.000 0.449 649 V N 4.750 124.776 119.914 0.187 0.000 2.588 649 V HA 0.437 4.559 4.120 0.004 0.000 0.304 649 V C -1.174 174.987 176.094 0.111 0.000 1.042 649 V CA -0.350 62.052 62.300 0.170 0.000 0.877 649 V CB 2.198 34.202 31.823 0.302 0.000 0.996 649 V HN 0.863 nan 8.190 nan 0.000 0.425 650 D N 4.136 124.579 120.400 0.072 0.000 2.344 650 D HA 0.146 4.789 4.640 0.004 0.000 0.244 650 D C 1.291 177.600 176.300 0.014 0.000 1.134 650 D CA 0.182 54.207 54.000 0.042 0.000 0.930 650 D CB 0.506 41.307 40.800 0.002 0.000 1.175 650 D HN 0.740 nan 8.370 nan 0.000 0.437 651 H N 0.594 119.596 119.070 -0.114 0.000 2.489 651 H HA -0.151 4.407 4.556 0.004 0.000 0.293 651 H C 0.851 176.064 175.328 -0.193 0.000 1.066 651 H CA 1.306 57.248 56.048 -0.177 0.000 1.305 651 H CB -0.501 29.108 29.762 -0.255 0.000 1.386 651 H HN 0.547 nan 8.280 nan 0.000 0.551 652 H N 0.676 119.577 119.070 -0.282 0.000 2.333 652 H HA -0.059 4.499 4.556 0.004 0.000 0.302 652 H C 2.494 177.808 175.328 -0.023 0.000 1.075 652 H CA 1.404 57.367 56.048 -0.143 0.000 1.348 652 H CB -0.162 29.485 29.762 -0.192 0.000 1.393 652 H HN 0.427 nan 8.280 nan 0.000 0.509 653 S N 0.802 116.560 115.700 0.097 0.000 2.368 653 S HA -0.098 4.375 4.470 0.004 0.000 0.224 653 S C 2.440 177.113 174.600 0.121 0.000 1.029 653 S CA 1.106 59.365 58.200 0.100 0.000 0.988 653 S CB -0.291 62.959 63.200 0.084 0.000 0.838 653 S HN 0.438 nan 8.310 nan 0.000 0.462 654 A N 1.123 124.016 122.820 0.122 0.000 1.883 654 A HA -0.092 4.230 4.320 0.004 0.000 0.217 654 A C 2.544 180.234 177.584 0.176 0.000 1.186 654 A CA 2.545 54.674 52.037 0.154 0.000 0.624 654 A CB -1.750 17.331 19.000 0.136 0.000 0.822 654 A HN 0.815 nan 8.150 nan 0.000 0.444 655 T N -2.345 112.297 114.554 0.147 0.000 2.857 655 T HA -0.102 4.250 4.350 0.004 0.000 0.266 655 T C 1.744 176.579 174.700 0.225 0.000 1.048 655 T CA 1.390 63.602 62.100 0.188 0.000 1.139 655 T CB -0.311 68.632 68.868 0.127 0.000 0.874 655 T HN 0.608 nan 8.240 nan 0.000 0.455 656 E N 1.158 121.460 120.200 0.170 0.000 2.085 656 E HA -0.147 4.205 4.350 0.004 0.000 0.194 656 E C 2.337 179.022 176.600 0.141 0.000 0.994 656 E CA 1.355 57.842 56.400 0.144 0.000 0.801 656 E CB -0.240 29.528 29.700 0.113 0.000 0.743 656 E HN 0.528 nan 8.360 nan 0.000 0.453 657 S N 0.095 115.888 115.700 0.156 0.000 2.368 657 S HA -0.156 4.317 4.470 0.004 0.000 0.225 657 S C 1.502 176.216 174.600 0.189 0.000 1.030 657 S CA 1.100 59.392 58.200 0.154 0.000 0.999 657 S CB -0.441 62.855 63.200 0.160 0.000 0.844 657 S HN 0.391 nan 8.310 nan 0.000 0.459 658 F N 2.346 122.368 119.950 0.119 0.000 2.126 658 F HA -0.113 4.416 4.527 0.004 0.000 0.299 658 F C 1.854 177.750 175.800 0.161 0.000 1.096 658 F CA 1.115 59.206 58.000 0.152 0.000 1.255 658 F CB -0.234 38.838 39.000 0.121 0.000 0.997 658 F HN 0.103 nan 8.300 nan 0.000 0.479 659 I N 0.545 121.150 120.570 0.058 0.000 2.286 659 I HA -0.263 3.910 4.170 0.004 0.000 0.248 659 I C 2.201 178.265 176.117 -0.088 0.000 1.115 659 I CA 1.444 62.722 61.300 -0.036 0.000 1.392 659 I CB -1.164 36.888 38.000 0.087 0.000 1.065 659 I HN 0.228 nan 8.210 nan 0.000 0.418 660 K N -0.445 119.945 120.400 -0.017 0.000 2.057 660 K HA -0.231 4.091 4.320 0.004 0.000 0.206 660 K C 2.166 178.751 176.600 -0.024 0.000 1.050 660 K CA 1.322 57.605 56.287 -0.007 0.000 0.935 660 K CB -0.356 32.165 32.500 0.035 0.000 0.715 660 K HN 0.291 nan 8.250 nan 0.000 0.439 661 H N 1.206 120.198 119.070 -0.131 0.000 2.290 661 H HA -0.103 4.455 4.556 0.004 0.000 0.298 661 H C 2.042 177.241 175.328 -0.215 0.000 1.087 661 H CA 2.141 58.096 56.048 -0.154 0.000 1.291 661 H CB -0.121 29.544 29.762 -0.161 0.000 1.369 661 H HN 0.058 nan 8.280 nan 0.000 0.492 662 M N 0.145 119.398 119.600 -0.578 0.000 2.080 662 M HA -0.191 4.292 4.480 0.004 0.000 0.260 662 M C 1.983 178.203 176.300 -0.133 0.000 1.068 662 M CA 2.223 57.223 55.300 -0.500 0.000 1.109 662 M CB -0.108 32.181 32.600 -0.519 0.000 1.342 662 M HN 0.461 nan 8.290 nan 0.000 0.405 663 E N 0.046 120.175 120.200 -0.118 0.000 2.077 663 E HA -0.246 4.106 4.350 0.004 0.000 0.193 663 E C 1.684 178.282 176.600 -0.002 0.000 0.989 663 E CA 1.622 57.995 56.400 -0.046 0.000 0.800 663 E CB -0.282 29.375 29.700 -0.071 0.000 0.746 663 E HN 0.566 nan 8.360 nan 0.000 0.452 664 N N 0.771 119.438 118.700 -0.056 0.000 2.120 664 N HA -0.179 4.563 4.740 0.004 0.000 0.188 664 N C 1.614 177.095 175.510 -0.049 0.000 1.024 664 N CA 1.137 54.167 53.050 -0.033 0.000 0.852 664 N CB 0.114 38.590 38.487 -0.017 0.000 1.003 664 N HN 0.066 nan 8.380 nan 0.000 0.424 665 E N -0.462 119.640 120.200 -0.163 0.000 2.118 665 E HA -0.204 4.148 4.350 0.004 0.000 0.195 665 E C 1.765 178.297 176.600 -0.113 0.000 0.992 665 E CA 0.983 57.264 56.400 -0.197 0.000 0.804 665 E CB -0.469 28.989 29.700 -0.403 0.000 0.741 665 E HN 0.571 nan 8.360 nan 0.000 0.458 666 Y N 1.074 121.304 120.300 -0.117 0.000 2.097 666 Y HA -0.207 4.345 4.550 0.004 0.000 0.282 666 Y C 2.741 178.624 175.900 -0.028 0.000 1.152 666 Y CA 1.696 59.767 58.100 -0.049 0.000 1.136 666 Y CB -0.286 38.152 38.460 -0.036 0.000 0.975 666 Y HN -0.045 nan 8.280 nan 0.000 0.498 667 R N -0.537 120.036 120.500 0.121 0.000 2.082 667 R HA -0.209 4.133 4.340 0.004 0.000 0.234 667 R C 2.552 178.874 176.300 0.036 0.000 1.136 667 R CA 2.095 58.234 56.100 0.065 0.000 0.935 667 R CB -1.102 29.221 30.300 0.038 0.000 0.842 667 R HN 0.610 nan 8.270 nan 0.000 0.430 668 C N -1.443 117.868 119.300 0.017 0.000 2.512 668 C HA 0.284 4.746 4.460 0.004 0.000 0.276 668 C C 2.215 177.201 174.990 -0.007 0.000 1.368 668 C CA 0.003 59.028 59.018 0.011 0.000 1.755 668 C CB -0.269 27.486 27.740 0.024 0.000 2.008 668 C HN 0.374 nan 8.230 nan 0.000 0.511 669 R N 0.096 120.572 120.500 -0.040 0.000 2.373 669 R HA 0.316 4.659 4.340 0.004 0.000 0.221 669 R C 1.618 177.863 176.300 -0.092 0.000 0.893 669 R CA 0.912 56.972 56.100 -0.068 0.000 1.049 669 R CB 0.312 30.548 30.300 -0.107 0.000 1.119 669 R HN 0.676 nan 8.270 nan 0.000 0.535 670 G N -0.258 108.486 108.800 -0.093 0.000 2.157 670 G HA2 -0.170 3.792 3.960 0.004 0.000 0.248 670 G HA3 -0.170 3.792 3.960 0.004 0.000 0.248 670 G C 0.111 174.863 174.900 -0.247 0.000 0.979 670 G CA 0.016 45.061 45.100 -0.091 0.000 0.650 670 G HN 0.786 nan 8.290 nan 0.000 0.529 671 G N -2.377 106.146 108.800 -0.462 0.000 2.316 671 G HA2 0.541 4.503 3.960 0.004 0.000 0.296 671 G HA3 0.541 4.503 3.960 0.004 0.000 0.296 671 G C -0.921 173.620 174.900 -0.597 0.000 1.399 671 G CA 0.333 44.940 45.100 -0.823 0.000 0.833 671 G HN 1.751 nan 8.290 nan 0.000 0.565 672 C N 2.549 121.535 119.300 -0.522 0.000 3.171 672 C HA 0.642 5.104 4.460 0.004 0.000 0.336 672 C C -2.428 172.473 174.990 -0.149 0.000 1.035 672 C CA -1.404 57.466 59.018 -0.246 0.000 1.361 672 C CB 0.350 27.974 27.740 -0.194 0.000 1.804 672 C HN 0.649 nan 8.230 nan 0.000 0.535 673 P HA 0.363 nan 4.420 nan 0.000 0.264 673 P C -0.499 176.691 177.300 -0.182 0.000 1.193 673 P CA 0.760 63.513 63.100 -0.579 0.000 0.763 673 P CB 0.954 32.053 31.700 -1.002 0.000 0.810 674 A N 2.300 125.080 122.820 -0.067 0.000 2.520 674 A HA 0.431 4.754 4.320 0.004 0.000 0.298 674 A C -1.180 176.448 177.584 0.073 0.000 1.051 674 A CA -0.542 51.541 52.037 0.075 0.000 0.690 674 A CB 1.377 20.548 19.000 0.285 0.000 1.281 674 A HN 0.443 nan 8.150 nan 0.000 0.402 675 D N 1.749 122.184 120.400 0.059 0.000 2.443 675 D HA 0.159 4.801 4.640 0.004 0.000 0.221 675 D C 0.739 177.183 176.300 0.239 0.000 1.097 675 D CA -0.521 53.548 54.000 0.116 0.000 0.865 675 D CB 0.369 41.171 40.800 0.004 0.000 1.034 675 D HN 0.595 nan 8.370 nan 0.000 0.511 676 W N 4.123 125.464 121.300 0.069 0.000 2.338 676 W HA -0.249 4.414 4.660 0.004 0.000 0.304 676 W C 1.567 178.132 176.519 0.077 0.000 1.212 676 W CA 1.080 58.458 57.345 0.054 0.000 1.264 676 W CB 0.089 29.556 29.460 0.013 0.000 1.142 676 W HN 0.288 nan 8.180 nan 0.000 0.512 677 V N -0.073 120.182 119.914 0.568 0.000 2.324 677 V HA -0.342 3.780 4.120 0.004 0.000 0.250 677 V C 1.617 177.849 176.094 0.230 0.000 1.060 677 V CA 2.301 64.873 62.300 0.454 0.000 1.042 677 V CB -0.977 31.107 31.823 0.434 0.000 0.650 677 V HN 0.333 nan 8.190 nan 0.000 0.450 678 W N -1.556 119.753 121.300 0.015 0.000 2.630 678 W HA 0.218 4.880 4.660 0.004 0.000 0.271 678 W C 2.225 178.660 176.519 -0.140 0.000 1.244 678 W CA -0.063 57.255 57.345 -0.045 0.000 1.353 678 W CB -0.269 29.180 29.460 -0.018 0.000 1.080 678 W HN 0.075 nan 8.180 nan 0.000 0.594 679 I N 0.013 120.594 120.570 0.019 0.000 2.286 679 I HA -0.098 4.074 4.170 0.004 0.000 0.245 679 I C 0.630 176.584 176.117 -0.273 0.000 1.104 679 I CA 0.865 62.044 61.300 -0.202 0.000 1.397 679 I CB -1.462 36.359 38.000 -0.298 0.000 1.072 679 I HN -0.407 nan 8.210 nan 0.000 0.417 680 V N 3.978 123.639 119.914 -0.422 0.000 2.485 680 V HA 0.056 4.179 4.120 0.004 0.000 0.287 680 V C -1.885 174.045 176.094 -0.273 0.000 1.022 680 V CA -0.998 61.019 62.300 -0.473 0.000 1.067 680 V CB -0.011 31.233 31.823 -0.966 0.000 0.967 680 V HN 0.132 nan 8.190 nan 0.000 0.479 681 P HA 0.126 nan 4.420 nan 0.000 0.269 681 P C -1.903 175.280 177.300 -0.195 0.000 1.217 681 P CA -1.104 61.888 63.100 -0.180 0.000 0.783 681 P CB 0.043 31.645 31.700 -0.163 0.000 0.898 682 P HA 0.044 nan 4.420 nan 0.000 0.249 682 P C -0.052 177.143 177.300 -0.175 0.000 1.229 682 P CA 0.989 63.980 63.100 -0.182 0.000 0.788 682 P CB 0.072 31.659 31.700 -0.189 0.000 1.072 683 M N -4.732 114.727 119.600 -0.234 0.000 2.593 683 M HA 0.551 5.034 4.480 0.004 0.000 0.290 683 M C -0.216 175.985 176.300 -0.166 0.000 1.244 683 M CA -0.684 54.499 55.300 -0.195 0.000 0.857 683 M CB 1.979 34.445 32.600 -0.223 0.000 1.738 683 M HN -0.374 nan 8.290 nan 0.000 0.461 684 S N 0.196 115.852 115.700 -0.074 0.000 3.521 684 S HA -0.173 4.300 4.470 0.004 0.000 0.328 684 S C 1.087 175.675 174.600 -0.019 0.000 1.165 684 S CA 0.896 59.094 58.200 -0.003 0.000 0.941 684 S CB -1.939 61.341 63.200 0.134 0.000 0.951 684 S HN 1.198 nan 8.310 nan 0.000 0.539 685 G N 1.481 110.241 108.800 -0.067 0.000 2.529 685 G HA2 -0.307 3.655 3.960 0.004 0.000 0.219 685 G HA3 -0.307 3.655 3.960 0.004 0.000 0.219 685 G C 1.405 176.224 174.900 -0.135 0.000 1.177 685 G CA 1.505 46.583 45.100 -0.037 0.000 0.773 685 G HN 0.785 nan 8.290 nan 0.000 0.573 686 S N 0.546 115.928 115.700 -0.531 0.000 2.447 686 S HA -0.030 4.442 4.470 0.004 0.000 0.233 686 S C 2.194 176.730 174.600 -0.106 0.000 1.006 686 S CA 1.088 58.784 58.200 -0.840 0.000 0.957 686 S CB -0.363 62.240 63.200 -0.995 0.000 0.773 686 S HN 0.578 nan 8.310 nan 0.000 0.507 687 I N 0.892 121.457 120.570 -0.008 0.000 3.812 687 I HA 0.268 4.441 4.170 0.004 0.000 0.320 687 I C 0.468 176.695 176.117 0.184 0.000 1.276 687 I CA -0.244 61.117 61.300 0.100 0.000 1.164 687 I CB -0.513 37.542 38.000 0.091 0.000 1.009 687 I HN 0.171 nan 8.210 nan 0.000 0.431 688 T N -1.514 113.153 114.554 0.188 0.000 2.929 688 T HA 0.466 4.819 4.350 0.004 0.000 0.284 688 T C -1.672 173.174 174.700 0.244 0.000 1.014 688 T CA -1.884 60.342 62.100 0.210 0.000 1.051 688 T CB 1.623 70.579 68.868 0.147 0.000 1.028 688 T HN -0.040 nan 8.240 nan 0.000 0.485 689 P HA 0.046 nan 4.420 nan 0.000 0.242 689 P C 1.483 178.941 177.300 0.263 0.000 1.197 689 P CA 0.216 63.459 63.100 0.239 0.000 0.765 689 P CB -0.263 31.542 31.700 0.175 0.000 0.936 690 V N -4.986 115.063 119.914 0.225 0.000 2.788 690 V HA -0.061 4.061 4.120 0.004 0.000 0.251 690 V C 2.259 178.438 176.094 0.141 0.000 1.068 690 V CA 0.453 62.857 62.300 0.174 0.000 1.090 690 V CB -1.927 29.936 31.823 0.066 0.000 0.710 690 V HN -0.121 nan 8.190 nan 0.000 0.467 691 F N 2.573 122.528 119.950 0.008 0.000 2.065 691 F HA -0.207 4.322 4.527 0.003 0.000 0.298 691 F C 2.246 178.200 175.800 0.256 0.000 1.112 691 F CA 2.545 60.551 58.000 0.010 0.000 1.212 691 F CB -0.356 38.605 39.000 -0.064 0.000 0.975 691 F HN 0.286 nan 8.300 nan 0.000 0.476 692 H N -1.330 118.065 119.070 0.542 0.000 2.543 692 H HA 0.109 4.668 4.556 0.004 0.000 0.269 692 H C 0.208 175.786 175.328 0.416 0.000 1.005 692 H CA 0.206 56.536 56.048 0.470 0.000 1.146 692 H CB -0.335 29.699 29.762 0.453 0.000 1.353 692 H HN 0.150 nan 8.280 nan 0.000 0.595 693 Q N 2.045 122.115 119.800 0.449 0.000 2.322 693 Q HA 0.113 4.456 4.340 0.004 0.000 0.256 693 Q C -0.627 175.607 176.000 0.390 0.000 0.960 693 Q CA -0.346 55.670 55.803 0.354 0.000 0.934 693 Q CB 0.402 29.314 28.738 0.289 0.000 1.200 693 Q HN 0.381 nan 8.270 nan 0.000 0.435 694 E N 3.607 123.990 120.200 0.305 0.000 2.392 694 E HA 0.208 4.561 4.350 0.004 0.000 0.264 694 E C -0.446 176.295 176.600 0.236 0.000 1.024 694 E CA 0.386 56.932 56.400 0.242 0.000 0.903 694 E CB 0.753 30.577 29.700 0.205 0.000 0.963 694 E HN 0.594 nan 8.360 nan 0.000 0.432 695 M N 2.201 121.945 119.600 0.238 0.000 2.593 695 M HA 0.436 4.919 4.480 0.004 0.000 0.290 695 M C -1.126 175.293 176.300 0.199 0.000 1.244 695 M CA -0.682 54.772 55.300 0.257 0.000 0.857 695 M CB 1.813 34.600 32.600 0.313 0.000 1.738 695 M HN 0.247 nan 8.290 nan 0.000 0.461 696 L N 1.337 122.683 121.223 0.204 0.000 2.365 696 L HA 0.547 4.890 4.340 0.004 0.000 0.273 696 L C -0.700 176.224 176.870 0.090 0.000 1.000 696 L CA -0.483 54.474 54.840 0.195 0.000 0.819 696 L CB 1.914 44.159 42.059 0.310 0.000 1.284 696 L HN 0.698 nan 8.230 nan 0.000 0.418 697 N N 2.578 121.332 118.700 0.090 0.000 2.407 697 N HA 0.562 5.304 4.740 0.004 0.000 0.277 697 N C -1.756 173.795 175.510 0.070 0.000 0.995 697 N CA -0.376 52.656 53.050 -0.030 0.000 0.903 697 N CB 1.426 39.924 38.487 0.017 0.000 1.218 697 N HN 0.509 nan 8.380 nan 0.000 0.487 698 Y N 0.096 120.406 120.300 0.016 0.000 2.689 698 Y HA 0.497 5.050 4.550 0.004 0.000 0.333 698 Y C -1.345 174.547 175.900 -0.013 0.000 1.208 698 Y CA -1.343 56.761 58.100 0.007 0.000 1.055 698 Y CB 0.880 39.354 38.460 0.025 0.000 1.304 698 Y HN 0.212 nan 8.280 nan 0.000 0.455 699 R N 1.685 122.302 120.500 0.196 0.000 2.310 699 R HA 0.653 4.995 4.340 0.004 0.000 0.324 699 R C -1.393 174.975 176.300 0.114 0.000 0.955 699 R CA -0.501 55.644 56.100 0.074 0.000 0.830 699 R CB 1.137 31.446 30.300 0.015 0.000 1.154 699 R HN 0.677 nan 8.270 nan 0.000 0.458 700 L N 2.273 123.536 121.223 0.066 0.000 2.334 700 L HA 0.546 4.888 4.340 0.004 0.000 0.275 700 L C 0.435 177.306 176.870 0.001 0.000 1.036 700 L CA -0.778 54.096 54.840 0.056 0.000 0.807 700 L CB 1.922 44.014 42.059 0.053 0.000 1.231 700 L HN 0.653 nan 8.230 nan 0.000 0.438 701 T N -0.628 113.935 114.554 0.014 0.000 2.925 701 T HA 0.550 4.903 4.350 0.004 0.000 0.285 701 T C -2.578 172.149 174.700 0.044 0.000 1.021 701 T CA -2.238 59.861 62.100 -0.002 0.000 1.042 701 T CB 1.503 70.376 68.868 0.008 0.000 1.037 701 T HN 0.224 nan 8.240 nan 0.000 0.481 702 P HA 0.260 nan 4.420 nan 0.000 0.267 702 P C -0.523 176.663 177.300 -0.190 0.000 1.201 702 P CA -0.077 62.962 63.100 -0.103 0.000 0.775 702 P CB 0.410 32.033 31.700 -0.128 0.000 0.854 703 S N 0.568 116.104 115.700 -0.274 0.000 2.579 703 S HA 0.653 5.125 4.470 0.004 0.000 0.272 703 S C -1.221 173.117 174.600 -0.437 0.000 1.141 703 S CA -0.865 57.154 58.200 -0.302 0.000 0.843 703 S CB 0.748 63.859 63.200 -0.149 0.000 1.122 703 S HN 0.122 nan 8.310 nan 0.000 0.468 704 F N 1.303 121.173 119.950 -0.132 0.000 2.404 704 F HA 0.655 5.184 4.527 0.004 0.000 0.339 704 F C 0.933 176.633 175.800 -0.165 0.000 1.105 704 F CA -0.276 57.649 58.000 -0.126 0.000 1.087 704 F CB 1.215 40.115 39.000 -0.168 0.000 1.143 704 F HN 0.491 nan 8.300 nan 0.000 0.491 705 E N 1.649 121.887 120.200 0.064 0.000 2.359 705 E HA 0.294 4.647 4.350 0.004 0.000 0.266 705 E C -1.257 175.324 176.600 -0.032 0.000 0.920 705 E CA -0.944 55.415 56.400 -0.068 0.000 0.788 705 E CB 1.864 31.556 29.700 -0.013 0.000 1.279 705 E HN 0.492 nan 8.360 nan 0.000 0.438 706 Y N 0.849 121.169 120.300 0.033 0.000 2.326 706 Y HA 0.162 4.715 4.550 0.004 0.000 0.333 706 Y C 1.056 176.953 175.900 -0.006 0.000 1.240 706 Y CA -0.214 57.894 58.100 0.012 0.000 1.365 706 Y CB 0.982 39.440 38.460 -0.003 0.000 1.289 706 Y HN 0.261 nan 8.280 nan 0.000 0.548 707 Q N 1.671 121.564 119.800 0.155 0.000 2.456 707 Q HA 0.559 4.901 4.340 0.004 0.000 0.284 707 Q C -3.046 172.916 176.000 -0.063 0.000 1.061 707 Q CA -2.431 53.390 55.803 0.030 0.000 0.799 707 Q CB 1.870 30.613 28.738 0.007 0.000 1.445 707 Q HN 0.294 nan 8.270 nan 0.000 0.411 708 P HA 0.124 nan 4.420 nan 0.000 0.274 708 P C -0.779 176.288 177.300 -0.388 0.000 1.237 708 P CA -0.206 62.760 63.100 -0.223 0.000 0.793 708 P CB 0.426 32.006 31.700 -0.200 0.000 0.977 709 D N 2.577 122.625 120.400 -0.587 0.000 2.488 709 D HA -0.018 4.625 4.640 0.004 0.000 0.238 709 D C -1.204 174.401 176.300 -1.158 0.000 1.138 709 D CA -0.655 52.686 54.000 -1.098 0.000 0.873 709 D CB 0.369 40.101 40.800 -1.780 0.000 1.183 709 D HN 0.291 nan 8.370 nan 0.000 0.458 710 P HA -0.086 nan 4.420 nan 0.000 0.222 710 P C 1.368 178.068 177.300 -1.000 0.000 1.153 710 P CA 0.770 63.240 63.100 -1.049 0.000 0.798 710 P CB -0.112 30.756 31.700 -1.387 0.000 0.796 711 W N 0.233 121.004 121.300 -0.880 0.000 2.611 711 W HA 0.067 4.730 4.660 0.004 0.000 0.251 711 W C 1.303 177.808 176.519 -0.023 0.000 1.265 711 W CA 0.267 57.426 57.345 -0.310 0.000 1.295 711 W CB -2.033 27.453 29.460 0.043 0.000 1.129 711 W HN -0.168 nan 8.180 nan 0.000 0.630 712 N N 0.408 118.897 118.700 -0.352 0.000 2.376 712 N HA -0.066 4.676 4.740 0.004 0.000 0.177 712 N C 1.658 177.125 175.510 -0.070 0.000 1.024 712 N CA 2.292 55.254 53.050 -0.146 0.000 0.893 712 N CB -0.346 37.972 38.487 -0.281 0.000 0.980 712 N HN 0.474 nan 8.380 nan 0.000 0.439 713 T N -3.703 110.775 114.554 -0.127 0.000 2.955 713 T HA 0.067 4.420 4.350 0.004 0.000 0.251 713 T C 0.695 175.381 174.700 -0.023 0.000 1.002 713 T CA -0.226 61.832 62.100 -0.070 0.000 0.970 713 T CB -0.240 68.564 68.868 -0.107 0.000 1.091 713 T HN 0.071 nan 8.240 nan 0.000 0.495 714 H N 1.760 120.751 119.070 -0.132 0.000 3.094 714 H HA 0.346 4.904 4.556 0.004 0.000 0.320 714 H C -0.503 174.765 175.328 -0.099 0.000 1.000 714 H CA 0.005 55.963 56.048 -0.150 0.000 1.413 714 H CB 0.306 29.948 29.762 -0.200 0.000 1.405 714 H HN 0.060 nan 8.280 nan 0.000 0.586 715 V N 7.372 126.869 119.914 -0.696 0.000 2.368 715 V HA 0.015 4.137 4.120 0.004 0.000 0.266 715 V C -0.211 175.425 176.094 -0.764 0.000 1.045 715 V CA -0.351 61.666 62.300 -0.471 0.000 0.899 715 V CB -0.269 31.388 31.823 -0.276 0.000 1.006 715 V HN 0.729 nan 8.190 nan 0.000 0.470 716 W N 5.269 126.418 121.300 -0.252 0.000 2.218 716 W HA 0.333 4.995 4.660 0.004 0.000 0.326 716 W C 1.373 177.866 176.519 -0.044 0.000 1.276 716 W CA -0.467 56.847 57.345 -0.051 0.000 1.210 716 W CB 0.780 30.293 29.460 0.089 0.000 1.143 716 W HN 0.485 nan 8.180 nan 0.000 0.563 717 K N 2.558 123.097 120.400 0.232 0.000 2.335 717 K HA 0.363 4.686 4.320 0.004 0.000 0.195 717 K C 0.931 177.623 176.600 0.154 0.000 1.058 717 K CA 0.647 57.013 56.287 0.132 0.000 0.988 717 K CB 0.391 32.932 32.500 0.069 0.000 0.880 717 K HN 0.746 nan 8.250 nan 0.000 0.513 718 G N 0.000 108.938 108.800 0.230 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.191 45.100 0.152 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925