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 3jt3_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 0.000 176.330 176.300 0.050 0.000 0.893 299 R CA 0.000 56.162 56.100 0.103 0.000 0.921 299 R CB 0.000 30.366 30.300 0.110 0.000 0.687 300 F N 3.608 123.616 119.950 0.097 0.000 2.425 300 F HA 0.602 5.131 4.527 0.004 0.000 0.331 300 F C 0.140 175.975 175.800 0.060 0.000 1.085 300 F CA -0.531 57.535 58.000 0.110 0.000 1.028 300 F CB 1.461 40.496 39.000 0.059 0.000 1.177 300 F HN 0.155 nan 8.300 nan 0.000 0.487 301 L N 3.067 124.391 121.223 0.167 0.000 2.408 301 L HA 0.486 4.828 4.340 0.004 0.000 0.268 301 L C -0.775 176.154 176.870 0.098 0.000 0.986 301 L CA -0.909 53.946 54.840 0.026 0.000 0.820 301 L CB 2.321 44.234 42.059 -0.243 0.000 1.303 301 L HN 0.536 nan 8.230 nan 0.000 0.411 302 K N 2.657 123.103 120.400 0.077 0.000 2.164 302 K HA 0.711 5.033 4.320 0.004 0.000 0.258 302 K C -0.965 175.667 176.600 0.054 0.000 0.951 302 K CA -0.741 55.588 56.287 0.071 0.000 0.844 302 K CB 2.788 35.311 32.500 0.038 0.000 1.099 302 K HN 0.386 nan 8.250 nan 0.000 0.435 303 V N -0.802 119.128 119.914 0.026 0.000 2.709 303 V HA 0.576 4.699 4.120 0.004 0.000 0.308 303 V C -0.991 175.066 176.094 -0.063 0.000 1.062 303 V CA -0.914 61.396 62.300 0.017 0.000 0.901 303 V CB 1.707 33.557 31.823 0.045 0.000 1.003 303 V HN 0.805 nan 8.190 nan 0.000 0.425 304 K N 3.622 123.991 120.400 -0.050 0.000 2.316 304 K HA 0.484 4.807 4.320 0.004 0.000 0.251 304 K C -0.877 175.639 176.600 -0.141 0.000 0.934 304 K CA -0.705 55.459 56.287 -0.206 0.000 0.802 304 K CB 1.876 34.110 32.500 -0.443 0.000 1.171 304 K HN 0.920 nan 8.250 nan 0.000 0.426 305 N N 3.719 122.327 118.700 -0.154 0.000 2.426 305 N HA 0.102 4.844 4.740 0.004 0.000 0.275 305 N C -0.355 175.108 175.510 -0.078 0.000 1.019 305 N CA -0.286 52.769 53.050 0.008 0.000 0.941 305 N CB 0.550 39.061 38.487 0.039 0.000 1.123 305 N HN 0.687 nan 8.380 nan 0.000 0.486 306 W N 1.815 123.197 121.300 0.136 0.000 3.139 306 W HA 0.160 4.821 4.660 0.003 0.000 0.260 306 W C 2.004 178.582 176.519 0.097 0.000 1.312 306 W CA -0.202 57.217 57.345 0.124 0.000 1.606 306 W CB 0.398 29.956 29.460 0.164 0.000 1.118 306 W HN 0.674 nan 8.180 nan 0.000 0.675 307 E N -0.136 120.193 120.200 0.214 0.000 2.251 307 E HA -0.089 4.263 4.350 0.004 0.000 0.194 307 E C 1.682 178.290 176.600 0.013 0.000 0.964 307 E CA 1.676 58.104 56.400 0.047 0.000 0.868 307 E CB 0.110 29.720 29.700 -0.149 0.000 0.828 307 E HN 0.213 nan 8.360 nan 0.000 0.481 308 T N -2.919 111.638 114.554 0.005 0.000 2.985 308 T HA 0.144 4.497 4.350 0.004 0.000 0.254 308 T C 0.404 175.068 174.700 -0.060 0.000 1.021 308 T CA 0.372 62.458 62.100 -0.023 0.000 0.957 308 T CB 0.370 69.227 68.868 -0.019 0.000 1.047 308 T HN 0.011 nan 8.240 nan 0.000 0.511 309 D N 0.266 120.602 120.400 -0.107 0.000 3.028 309 D HA -0.120 4.522 4.640 0.004 0.000 0.207 309 D C -0.135 176.065 176.300 -0.167 0.000 1.100 309 D CA 0.561 54.452 54.000 -0.182 0.000 0.995 309 D CB -1.955 38.763 40.800 -0.137 0.000 1.108 309 D HN 0.468 nan 8.370 nan 0.000 0.421 310 V N 1.249 121.087 119.914 -0.127 0.000 2.493 310 V HA 0.086 4.209 4.120 0.004 0.000 0.292 310 V C 1.104 177.105 176.094 -0.156 0.000 1.016 310 V CA 0.032 62.260 62.300 -0.119 0.000 1.097 310 V CB 1.285 33.051 31.823 -0.095 0.000 0.947 310 V HN -0.056 nan 8.190 nan 0.000 0.479 311 V N 6.991 126.818 119.914 -0.144 0.000 2.612 311 V HA 0.538 4.660 4.120 0.004 0.000 0.301 311 V C 0.054 176.069 176.094 -0.132 0.000 1.046 311 V CA -0.528 61.687 62.300 -0.142 0.000 0.946 311 V CB 1.722 33.474 31.823 -0.118 0.000 1.003 311 V HN 0.638 nan 8.190 nan 0.000 0.459 312 L N 2.747 123.875 121.223 -0.158 0.000 2.388 312 L HA 0.643 4.986 4.340 0.004 0.000 0.264 312 L C -0.410 176.486 176.870 0.043 0.000 0.998 312 L CA -0.456 54.275 54.840 -0.182 0.000 0.817 312 L CB 2.724 44.361 42.059 -0.704 0.000 1.338 312 L HN 0.565 nan 8.230 nan 0.000 0.414 313 T N -0.080 114.620 114.554 0.242 0.000 2.786 313 T HA 0.235 4.588 4.350 0.004 0.000 0.283 313 T C -0.888 174.057 174.700 0.408 0.000 0.992 313 T CA -0.486 61.808 62.100 0.324 0.000 0.954 313 T CB 1.546 70.604 68.868 0.317 0.000 0.934 313 T HN 0.435 nan 8.240 nan 0.000 0.440 314 D N 2.524 123.118 120.400 0.322 0.000 2.349 314 D HA 0.222 4.864 4.640 0.004 0.000 0.232 314 D C 0.740 177.108 176.300 0.113 0.000 1.071 314 D CA -0.406 53.693 54.000 0.166 0.000 0.832 314 D CB 1.540 42.451 40.800 0.184 0.000 1.086 314 D HN 0.620 nan 8.370 nan 0.000 0.504 315 T N 1.089 115.597 114.554 -0.076 0.000 2.985 315 T HA -0.013 4.339 4.350 0.004 0.000 0.254 315 T C 1.752 176.234 174.700 -0.364 0.000 1.021 315 T CA -0.261 61.648 62.100 -0.318 0.000 0.957 315 T CB 0.218 68.793 68.868 -0.488 0.000 1.047 315 T HN 0.255 nan 8.240 nan 0.000 0.511 316 L N 2.962 124.048 121.223 -0.228 0.000 2.217 316 L HA -0.003 4.339 4.340 0.004 0.000 0.211 316 L C 2.551 179.171 176.870 -0.418 0.000 1.107 316 L CA 1.620 56.318 54.840 -0.237 0.000 0.783 316 L CB -0.808 41.194 42.059 -0.095 0.000 0.919 316 L HN 0.534 nan 8.230 nan 0.000 0.442 317 H N -1.136 117.520 119.070 -0.689 0.000 2.489 317 H HA -0.153 4.406 4.556 0.004 0.000 0.295 317 H C 1.986 176.961 175.328 -0.589 0.000 1.082 317 H CA 1.452 56.766 56.048 -1.223 0.000 1.295 317 H CB -0.745 28.388 29.762 -1.049 0.000 1.380 317 H HN 0.416 nan 8.280 nan 0.000 0.548 318 L N 0.513 121.090 121.223 -1.077 0.000 2.083 318 L HA -0.114 4.229 4.340 0.004 0.000 0.209 318 L C 1.738 178.383 176.870 -0.375 0.000 1.083 318 L CA 1.162 55.581 54.840 -0.703 0.000 0.752 318 L CB -0.296 41.387 42.059 -0.626 0.000 0.899 318 L HN 0.098 nan 8.230 nan 0.000 0.433 319 K N 0.646 120.858 120.400 -0.313 0.000 2.665 319 K HA 0.088 4.411 4.320 0.004 0.000 0.214 319 K C 0.388 176.918 176.600 -0.118 0.000 1.032 319 K CA 0.070 56.250 56.287 -0.178 0.000 1.198 319 K CB -0.146 32.271 32.500 -0.138 0.000 0.941 319 K HN 0.121 nan 8.250 nan 0.000 0.491 320 S N -0.069 115.546 115.700 -0.141 0.000 2.482 320 S HA 0.384 4.856 4.470 0.004 0.000 0.303 320 S C 0.870 175.451 174.600 -0.032 0.000 1.091 320 S CA -0.418 57.751 58.200 -0.051 0.000 1.057 320 S CB 1.403 64.583 63.200 -0.032 0.000 1.031 320 S HN 0.304 nan 8.310 nan 0.000 0.485 321 T N 2.495 117.049 114.554 0.000 0.000 3.075 321 T HA 0.333 4.685 4.350 0.004 0.000 0.251 321 T C 0.761 175.470 174.700 0.016 0.000 0.979 321 T CA -0.260 61.841 62.100 0.001 0.000 1.033 321 T CB -0.775 68.092 68.868 -0.002 0.000 1.104 321 T HN 0.538 nan 8.240 nan 0.000 0.473 322 L N 2.221 123.458 121.223 0.023 0.000 2.536 322 L HA 0.186 4.529 4.340 0.004 0.000 0.294 322 L C 0.502 177.392 176.870 0.035 0.000 1.257 322 L CA 0.213 55.068 54.840 0.026 0.000 0.850 322 L CB 0.021 42.094 42.059 0.024 0.000 1.105 322 L HN 0.338 nan 8.230 nan 0.000 0.517 323 E N -0.203 120.017 120.200 0.032 0.000 2.280 323 E HA 0.166 4.519 4.350 0.004 0.000 0.264 323 E C 0.560 177.186 176.600 0.043 0.000 1.064 323 E CA 0.006 56.428 56.400 0.036 0.000 0.900 323 E CB 1.226 30.944 29.700 0.030 0.000 1.123 323 E HN 0.718 nan 8.360 nan 0.000 0.418 324 T N -1.967 112.616 114.554 0.047 0.000 3.037 324 T HA 0.234 4.587 4.350 0.004 0.000 0.252 324 T C 1.381 176.107 174.700 0.044 0.000 1.073 324 T CA 0.301 62.431 62.100 0.050 0.000 1.091 324 T CB 0.265 69.170 68.868 0.061 0.000 0.935 324 T HN 0.768 nan 8.240 nan 0.000 0.488 325 G N 0.344 109.168 108.800 0.040 0.000 2.213 325 G HA2 -0.228 3.735 3.960 0.004 0.000 0.226 325 G HA3 -0.228 3.735 3.960 0.004 0.000 0.226 325 G C 0.256 175.179 174.900 0.038 0.000 0.992 325 G CA -0.218 44.905 45.100 0.038 0.000 0.632 325 G HN 0.721 nan 8.290 nan 0.000 0.511 326 C N 1.424 120.747 119.300 0.038 0.000 2.382 326 C HA 0.921 5.383 4.460 0.004 0.000 0.363 326 C C 1.035 176.043 174.990 0.029 0.000 1.213 326 C CA 0.572 59.610 59.018 0.033 0.000 2.363 326 C CB 1.054 28.812 27.740 0.031 0.000 2.397 326 C HN 0.970 nan 8.230 nan 0.000 0.573 327 T N -1.236 113.333 114.554 0.025 0.000 2.716 327 T HA 0.397 4.750 4.350 0.004 0.000 0.286 327 T C 0.238 174.915 174.700 -0.038 0.000 1.052 327 T CA -0.456 61.653 62.100 0.015 0.000 1.024 327 T CB 0.967 69.869 68.868 0.058 0.000 1.349 327 T HN 0.477 nan 8.240 nan 0.000 0.525 328 E N -0.510 119.618 120.200 -0.121 0.000 2.472 328 E HA 0.058 4.410 4.350 0.004 0.000 0.200 328 E C 0.899 177.275 176.600 -0.374 0.000 1.046 328 E CA 1.094 57.332 56.400 -0.270 0.000 0.871 328 E CB -0.352 29.120 29.700 -0.381 0.000 0.806 328 E HN 0.782 nan 8.360 nan 0.000 0.533 329 H N -1.513 117.562 119.070 0.007 0.000 2.986 329 H HA 0.458 5.016 4.556 0.004 0.000 0.267 329 H C -0.294 175.037 175.328 0.005 0.000 1.072 329 H CA -0.210 55.841 56.048 0.005 0.000 1.202 329 H CB 1.304 31.070 29.762 0.006 0.000 1.535 329 H HN -0.017 nan 8.280 nan 0.000 0.522 330 I N 0.295 120.920 120.570 0.091 0.000 2.722 330 I HA 0.243 4.416 4.170 0.004 0.000 0.292 330 I C -1.550 174.587 176.117 0.034 0.000 1.267 330 I CA -0.860 60.477 61.300 0.061 0.000 1.036 330 I CB 1.634 39.674 38.000 0.066 0.000 1.281 330 I HN 0.088 nan 8.210 nan 0.000 0.423 331 C N 7.756 127.071 119.300 0.025 0.000 2.303 331 C HA 0.578 5.040 4.460 0.004 0.000 0.326 331 C C 0.694 175.701 174.990 0.028 0.000 1.285 331 C CA -0.492 58.538 59.018 0.020 0.000 1.675 331 C CB 0.540 28.283 27.740 0.005 0.000 2.289 331 C HN 0.828 nan 8.230 nan 0.000 0.512 332 M N 4.758 124.380 119.600 0.036 0.000 2.576 332 M HA 0.203 4.685 4.480 0.004 0.000 0.322 332 M C 1.847 178.182 176.300 0.058 0.000 1.184 332 M CA 0.040 55.367 55.300 0.045 0.000 0.967 332 M CB 0.069 32.695 32.600 0.043 0.000 1.372 332 M HN 0.972 nan 8.290 nan 0.000 0.509 333 G N 1.552 110.385 108.800 0.056 0.000 2.562 333 G HA2 -0.262 3.701 3.960 0.004 0.000 0.223 333 G HA3 -0.262 3.701 3.960 0.004 0.000 0.223 333 G C 1.431 176.400 174.900 0.116 0.000 1.102 333 G CA 1.719 46.865 45.100 0.076 0.000 0.742 333 G HN 0.590 nan 8.290 nan 0.000 0.587 334 S N -0.601 115.160 115.700 0.102 0.000 2.554 334 S HA 0.403 4.875 4.470 0.004 0.000 0.226 334 S C 0.543 175.221 174.600 0.131 0.000 0.980 334 S CA -0.693 57.587 58.200 0.133 0.000 0.939 334 S CB 0.188 63.447 63.200 0.099 0.000 0.832 334 S HN 0.019 nan 8.310 nan 0.000 0.486 335 I N 2.454 123.089 120.570 0.109 0.000 2.441 335 I HA 0.257 4.429 4.170 0.004 0.000 0.287 335 I C 1.435 177.623 176.117 0.119 0.000 1.049 335 I CA -0.179 61.176 61.300 0.092 0.000 1.381 335 I CB 0.761 38.798 38.000 0.062 0.000 1.409 335 I HN 0.314 nan 8.210 nan 0.000 0.523 336 M N 6.856 126.526 119.600 0.117 0.000 2.086 336 M HA -0.030 4.452 4.480 0.004 0.000 0.261 336 M C 0.363 176.670 176.300 0.011 0.000 1.067 336 M CA 2.073 57.456 55.300 0.139 0.000 1.116 336 M CB 0.148 32.815 32.600 0.111 0.000 1.348 336 M HN 0.468 nan 8.290 nan 0.000 0.407 337 L N 1.497 122.703 121.223 -0.028 0.000 2.502 337 L HA 0.427 4.770 4.340 0.004 0.000 0.247 337 L C -2.111 174.764 176.870 0.008 0.000 1.180 337 L CA -1.758 53.049 54.840 -0.056 0.000 0.956 337 L CB -0.224 41.764 42.059 -0.119 0.000 1.282 337 L HN 0.162 nan 8.230 nan 0.000 0.470 349 R N 1.280 121.783 120.500 0.005 0.000 2.460 349 R HA 0.697 5.040 4.340 0.004 0.000 0.303 349 R C 0.017 176.331 176.300 0.024 0.000 0.968 349 R CA -0.314 55.794 56.100 0.013 0.000 0.889 349 R CB 1.997 32.303 30.300 0.010 0.000 1.123 349 R HN 0.557 nan 8.270 nan 0.000 0.455 350 T N 2.896 117.466 114.554 0.028 0.000 2.904 350 T HA 0.099 4.451 4.350 0.004 0.000 0.290 350 T C 1.258 175.987 174.700 0.048 0.000 1.018 350 T CA -0.475 61.645 62.100 0.033 0.000 1.075 350 T CB 1.146 70.030 68.868 0.028 0.000 0.986 350 T HN 0.440 nan 8.240 nan 0.000 0.523 351 K N 1.333 121.762 120.400 0.049 0.000 2.113 351 K HA -0.230 4.092 4.320 0.004 0.000 0.208 351 K C 1.819 178.460 176.600 0.068 0.000 1.047 351 K CA 1.763 58.088 56.287 0.062 0.000 0.928 351 K CB -0.200 32.324 32.500 0.040 0.000 0.716 351 K HN 0.649 nan 8.250 nan 0.000 0.446 352 D N 1.850 122.280 120.400 0.049 0.000 2.205 352 D HA -0.238 4.404 4.640 0.004 0.000 0.190 352 D C 1.839 178.179 176.300 0.066 0.000 1.002 352 D CA 2.064 56.093 54.000 0.048 0.000 0.848 352 D CB -0.098 40.721 40.800 0.033 0.000 0.975 352 D HN 0.268 nan 8.370 nan 0.000 0.449 353 Q N -0.189 119.646 119.800 0.058 0.000 2.365 353 Q HA 0.012 4.355 4.340 0.004 0.000 0.203 353 Q C 1.772 177.815 176.000 0.071 0.000 0.929 353 Q CA 0.057 55.895 55.803 0.058 0.000 0.948 353 Q CB 0.128 28.890 28.738 0.040 0.000 1.043 353 Q HN 0.422 nan 8.270 nan 0.000 0.505 354 L N -0.202 121.080 121.223 0.097 0.000 2.168 354 L HA 0.135 4.478 4.340 0.004 0.000 0.203 354 L C 1.897 178.844 176.870 0.129 0.000 1.078 354 L CA 1.141 56.053 54.840 0.120 0.000 0.780 354 L CB -0.692 41.453 42.059 0.143 0.000 0.939 354 L HN 0.149 nan 8.230 nan 0.000 0.451 355 F N 1.854 121.805 119.950 0.002 0.000 2.134 355 F HA -0.034 4.495 4.527 0.004 0.000 0.299 355 F C -0.604 175.188 175.800 -0.013 0.000 1.097 355 F CA 1.167 59.146 58.000 -0.036 0.000 1.264 355 F CB -1.499 37.471 39.000 -0.050 0.000 1.001 355 F HN 0.149 nan 8.300 nan 0.000 0.479 356 P HA -0.212 nan 4.420 nan 0.000 0.216 356 P C 2.137 179.375 177.300 -0.104 0.000 1.153 356 P CA 1.818 64.868 63.100 -0.083 0.000 0.858 356 P CB -0.250 31.460 31.700 0.017 0.000 0.789 357 L N -0.892 120.308 121.223 -0.039 0.000 2.093 357 L HA -0.129 4.213 4.340 0.004 0.000 0.208 357 L C 2.751 179.634 176.870 0.021 0.000 1.085 357 L CA 1.514 56.361 54.840 0.010 0.000 0.755 357 L CB -1.212 40.872 42.059 0.043 0.000 0.904 357 L HN -0.054 nan 8.230 nan 0.000 0.435 358 A N 0.379 123.155 122.820 -0.074 0.000 1.877 358 A HA -0.262 4.061 4.320 0.004 0.000 0.216 358 A C 2.399 179.882 177.584 -0.168 0.000 1.186 358 A CA 2.023 53.993 52.037 -0.112 0.000 0.620 358 A CB -0.471 18.255 19.000 -0.456 0.000 0.822 358 A HN 0.322 nan 8.150 nan 0.000 0.443 359 K N -0.156 119.969 120.400 -0.459 0.000 2.103 359 K HA -0.193 4.129 4.320 0.004 0.000 0.207 359 K C 1.912 178.456 176.600 -0.094 0.000 1.048 359 K CA 1.701 57.748 56.287 -0.401 0.000 0.930 359 K CB -0.170 31.998 32.500 -0.552 0.000 0.716 359 K HN 0.649 nan 8.250 nan 0.000 0.444 360 E N -0.150 120.031 120.200 -0.031 0.000 2.028 360 E HA -0.201 4.152 4.350 0.004 0.000 0.191 360 E C 1.898 178.555 176.600 0.095 0.000 0.988 360 E CA 1.254 57.681 56.400 0.045 0.000 0.799 360 E CB -0.307 29.426 29.700 0.055 0.000 0.755 360 E HN 0.298 nan 8.360 nan 0.000 0.447 361 F N 2.091 122.053 119.950 0.020 0.000 2.063 361 F HA -0.252 4.278 4.527 0.004 0.000 0.298 361 F C 2.029 177.879 175.800 0.083 0.000 1.109 361 F CA 1.606 59.642 58.000 0.061 0.000 1.212 361 F CB -0.335 38.713 39.000 0.081 0.000 0.973 361 F HN -0.094 nan 8.300 nan 0.000 0.480 362 L N -0.277 120.881 121.223 -0.107 0.000 2.201 362 L HA -0.168 4.174 4.340 0.004 0.000 0.212 362 L C 2.030 178.939 176.870 0.065 0.000 1.105 362 L CA 1.144 55.962 54.840 -0.037 0.000 0.775 362 L CB -0.901 41.274 42.059 0.194 0.000 0.913 362 L HN 0.110 nan 8.230 nan 0.000 0.440 363 D N 0.021 120.479 120.400 0.097 0.000 2.097 363 D HA -0.179 4.463 4.640 0.004 0.000 0.195 363 D C 2.322 178.636 176.300 0.024 0.000 0.989 363 D CA 1.099 55.208 54.000 0.182 0.000 0.827 363 D CB -0.098 40.879 40.800 0.294 0.000 0.966 363 D HN 0.344 nan 8.370 nan 0.000 0.456 364 Q N -0.721 119.026 119.800 -0.088 0.000 1.993 364 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 364 Q C 2.094 177.874 176.000 -0.367 0.000 0.984 364 Q CA 1.267 56.977 55.803 -0.156 0.000 0.837 364 Q CB -0.367 28.325 28.738 -0.076 0.000 0.902 364 Q HN 0.355 nan 8.270 nan 0.000 0.423 365 Y N 0.433 120.216 120.300 -0.861 0.000 2.040 365 Y HA -0.350 4.202 4.550 0.004 0.000 0.275 365 Y C 1.891 177.320 175.900 -0.785 0.000 1.171 365 Y CA 1.813 59.130 58.100 -1.305 0.000 1.123 365 Y CB -0.799 36.821 38.460 -1.400 0.000 0.963 365 Y HN 0.129 nan 8.280 nan 0.000 0.493 366 Y N -0.246 119.595 120.300 -0.765 0.000 2.224 366 Y HA -0.217 4.335 4.550 0.004 0.000 0.289 366 Y C 2.897 178.525 175.900 -0.454 0.000 1.146 366 Y CA 1.745 59.398 58.100 -0.744 0.000 1.182 366 Y CB -0.706 37.226 38.460 -0.880 0.000 0.983 366 Y HN 0.106 nan 8.280 nan 0.000 0.524 367 S N -0.419 115.196 115.700 -0.141 0.000 2.365 367 S HA -0.265 4.207 4.470 0.004 0.000 0.225 367 S C 2.308 176.810 174.600 -0.164 0.000 1.039 367 S CA 1.709 59.839 58.200 -0.116 0.000 1.033 367 S CB -0.670 62.435 63.200 -0.159 0.000 0.887 367 S HN 0.675 nan 8.310 nan 0.000 0.447 368 S N 2.326 117.893 115.700 -0.222 0.000 2.382 368 S HA -0.065 4.407 4.470 0.004 0.000 0.228 368 S C 1.782 176.289 174.600 -0.154 0.000 1.027 368 S CA 1.192 59.325 58.200 -0.113 0.000 0.991 368 S CB -0.874 62.347 63.200 0.036 0.000 0.823 368 S HN 0.742 nan 8.310 nan 0.000 0.469 369 I N -2.097 118.262 120.570 -0.351 0.000 3.564 369 I HA 0.330 4.502 4.170 0.004 0.000 0.294 369 I C 0.260 176.267 176.117 -0.183 0.000 1.289 369 I CA -0.042 61.079 61.300 -0.300 0.000 1.325 369 I CB -0.554 37.134 38.000 -0.518 0.000 1.039 369 I HN 0.067 nan 8.210 nan 0.000 0.474 370 K N 1.640 121.956 120.400 -0.140 0.000 3.167 370 K HA -0.119 4.203 4.320 0.004 0.000 0.272 370 K C -0.139 176.444 176.600 -0.029 0.000 1.137 370 K CA 0.298 56.547 56.287 -0.063 0.000 0.800 370 K CB -0.879 31.595 32.500 -0.044 0.000 1.253 370 K HN 0.452 nan 8.250 nan 0.000 0.497 371 R N -0.005 120.484 120.500 -0.019 0.000 2.659 371 R HA 0.161 4.504 4.340 0.004 0.000 0.418 371 R C -0.268 176.064 176.300 0.053 0.000 1.076 371 R CA -0.361 55.766 56.100 0.045 0.000 1.093 371 R CB -0.109 30.260 30.300 0.115 0.000 1.400 371 R HN 0.162 nan 8.270 nan 0.000 0.583 372 F N 0.969 120.860 119.950 -0.098 0.000 2.495 372 F HA 0.310 4.840 4.527 0.004 0.000 0.365 372 F C 1.466 177.290 175.800 0.039 0.000 1.090 372 F CA 1.636 59.562 58.000 -0.124 0.000 1.235 372 F CB 0.809 39.739 39.000 -0.117 0.000 1.119 372 F HN 0.525 nan 8.300 nan 0.000 0.562 373 G N 3.051 111.647 108.800 -0.339 0.000 2.212 373 G HA2 -0.324 3.639 3.960 0.004 0.000 0.266 373 G HA3 -0.324 3.639 3.960 0.004 0.000 0.266 373 G C 0.395 175.216 174.900 -0.132 0.000 0.978 373 G CA 0.391 45.338 45.100 -0.256 0.000 0.632 373 G HN 1.187 nan 8.290 nan 0.000 0.537 374 S N -0.347 115.309 115.700 -0.074 0.000 2.587 374 S HA 0.355 4.827 4.470 0.004 0.000 0.260 374 S C 1.396 175.930 174.600 -0.109 0.000 1.353 374 S CA 0.770 58.933 58.200 -0.061 0.000 0.995 374 S CB 1.354 64.544 63.200 -0.016 0.000 0.912 374 S HN 0.497 nan 8.310 nan 0.000 0.568 375 K N 0.494 120.848 120.400 -0.077 0.000 2.097 375 K HA -0.098 4.225 4.320 0.004 0.000 0.206 375 K C 2.240 178.784 176.600 -0.093 0.000 1.049 375 K CA 1.193 57.428 56.287 -0.086 0.000 0.933 375 K CB -0.832 31.637 32.500 -0.051 0.000 0.717 375 K HN 0.767 nan 8.250 nan 0.000 0.442 376 A N 0.380 123.169 122.820 -0.052 0.000 2.015 376 A HA -0.205 4.118 4.320 0.004 0.000 0.219 376 A C 1.976 179.441 177.584 -0.198 0.000 1.163 376 A CA 1.490 53.518 52.037 -0.015 0.000 0.646 376 A CB -0.764 18.309 19.000 0.123 0.000 0.806 376 A HN 0.572 nan 8.150 nan 0.000 0.448 377 H N -1.318 117.386 119.070 -0.611 0.000 2.333 377 H HA -0.076 4.482 4.556 0.004 0.000 0.302 377 H C 1.979 176.939 175.328 -0.613 0.000 1.075 377 H CA 1.380 56.720 56.048 -1.180 0.000 1.348 377 H CB -0.036 29.109 29.762 -1.027 0.000 1.393 377 H HN 0.313 nan 8.280 nan 0.000 0.509 378 M N 1.013 120.321 119.600 -0.487 0.000 2.067 378 M HA -0.146 4.336 4.480 0.004 0.000 0.260 378 M C 1.732 177.887 176.300 -0.242 0.000 1.069 378 M CA 1.178 56.229 55.300 -0.415 0.000 1.117 378 M CB -0.947 31.474 32.600 -0.299 0.000 1.334 378 M HN 0.295 nan 8.290 nan 0.000 0.407 379 D N -0.206 120.095 120.400 -0.164 0.000 2.149 379 D HA -0.181 4.462 4.640 0.004 0.000 0.198 379 D C 2.110 178.379 176.300 -0.053 0.000 0.990 379 D CA 1.164 55.112 54.000 -0.086 0.000 0.839 379 D CB -0.323 40.449 40.800 -0.048 0.000 0.948 379 D HN 0.170 nan 8.370 nan 0.000 0.460 380 R N 0.602 121.066 120.500 -0.060 0.000 2.073 380 R HA 0.037 4.379 4.340 0.004 0.000 0.229 380 R C 2.298 178.613 176.300 0.025 0.000 1.120 380 R CA 0.752 56.872 56.100 0.033 0.000 0.967 380 R CB -0.795 29.591 30.300 0.144 0.000 0.862 380 R HN 0.166 nan 8.270 nan 0.000 0.436 381 L N 0.466 121.657 121.223 -0.052 0.000 1.971 381 L HA -0.237 4.105 4.340 0.004 0.000 0.215 381 L C 2.565 179.496 176.870 0.102 0.000 1.072 381 L CA 2.264 57.116 54.840 0.019 0.000 0.758 381 L CB -0.654 41.346 42.059 -0.099 0.000 0.889 381 L HN 0.433 nan 8.230 nan 0.000 0.433 382 E N -0.037 120.158 120.200 -0.008 0.000 2.118 382 E HA -0.298 4.054 4.350 0.004 0.000 0.195 382 E C 2.083 178.666 176.600 -0.027 0.000 0.992 382 E CA 1.581 57.957 56.400 -0.040 0.000 0.804 382 E CB 0.016 29.675 29.700 -0.069 0.000 0.741 382 E HN 0.460 nan 8.360 nan 0.000 0.458 383 E N -0.066 120.135 120.200 0.003 0.000 2.028 383 E HA -0.163 4.189 4.350 0.004 0.000 0.191 383 E C 2.179 178.802 176.600 0.039 0.000 0.988 383 E CA 1.373 57.785 56.400 0.021 0.000 0.799 383 E CB 0.083 29.807 29.700 0.041 0.000 0.755 383 E HN 0.174 nan 8.360 nan 0.000 0.447 384 V N 2.308 122.256 119.914 0.056 0.000 2.282 384 V HA -0.343 3.779 4.120 0.004 0.000 0.249 384 V C 2.495 178.616 176.094 0.045 0.000 1.057 384 V CA 2.268 64.573 62.300 0.009 0.000 1.032 384 V CB -1.000 30.739 31.823 -0.141 0.000 0.645 384 V HN 0.470 nan 8.190 nan 0.000 0.447 385 N N -0.020 118.748 118.700 0.114 0.000 2.061 385 N HA -0.272 4.470 4.740 0.004 0.000 0.193 385 N C 1.929 177.327 175.510 -0.187 0.000 1.030 385 N CA 1.772 54.673 53.050 -0.249 0.000 0.856 385 N CB -0.063 38.071 38.487 -0.588 0.000 1.023 385 N HN 0.519 nan 8.380 nan 0.000 0.424 386 K N 0.477 120.815 120.400 -0.103 0.000 2.097 386 K HA -0.138 4.185 4.320 0.004 0.000 0.205 386 K C 1.972 178.558 176.600 -0.024 0.000 1.050 386 K CA 0.963 57.207 56.287 -0.071 0.000 0.938 386 K CB -0.088 32.384 32.500 -0.046 0.000 0.718 386 K HN 0.343 nan 8.250 nan 0.000 0.442 387 E N 1.141 121.351 120.200 0.016 0.000 2.152 387 E HA -0.135 4.217 4.350 0.004 0.000 0.192 387 E C 1.911 178.554 176.600 0.072 0.000 0.983 387 E CA 0.617 57.053 56.400 0.059 0.000 0.818 387 E CB 0.086 29.854 29.700 0.113 0.000 0.758 387 E HN 0.224 nan 8.360 nan 0.000 0.467 388 I N 1.681 122.291 120.570 0.067 0.000 2.163 388 I HA -0.295 3.877 4.170 0.004 0.000 0.240 388 I C 2.552 178.688 176.117 0.032 0.000 1.081 388 I CA 1.769 63.118 61.300 0.083 0.000 1.353 388 I CB -0.431 37.629 38.000 0.100 0.000 1.054 388 I HN 0.233 nan 8.210 nan 0.000 0.407 389 E N 0.469 120.657 120.200 -0.019 0.000 2.118 389 E HA -0.260 4.092 4.350 0.004 0.000 0.195 389 E C 2.144 178.737 176.600 -0.011 0.000 0.992 389 E CA 1.779 58.161 56.400 -0.031 0.000 0.804 389 E CB -0.405 29.253 29.700 -0.069 0.000 0.741 389 E HN 0.389 nan 8.360 nan 0.000 0.458 390 S N 0.273 115.970 115.700 -0.005 0.000 2.357 390 S HA -0.120 4.353 4.470 0.004 0.000 0.221 390 S C 2.202 176.811 174.600 0.014 0.000 1.031 390 S CA 1.824 60.026 58.200 0.003 0.000 0.982 390 S CB -0.439 62.764 63.200 0.004 0.000 0.853 390 S HN 0.574 nan 8.310 nan 0.000 0.458 391 T N -3.856 110.715 114.554 0.028 0.000 2.985 391 T HA 0.396 4.748 4.350 0.004 0.000 0.254 391 T C 0.879 175.602 174.700 0.038 0.000 1.021 391 T CA 0.872 62.992 62.100 0.032 0.000 0.957 391 T CB 0.105 68.999 68.868 0.042 0.000 1.047 391 T HN 0.345 nan 8.240 nan 0.000 0.511 392 S N -0.534 115.196 115.700 0.049 0.000 2.659 392 S HA -0.129 4.344 4.470 0.004 0.000 0.264 392 S C 0.266 174.916 174.600 0.082 0.000 1.310 392 S CA 1.319 59.551 58.200 0.054 0.000 1.262 392 S CB -1.769 61.450 63.200 0.033 0.000 1.548 392 S HN 1.023 nan 8.310 nan 0.000 0.657 393 T N -0.918 113.702 114.554 0.110 0.000 2.587 393 T HA 0.742 5.094 4.350 0.004 0.000 0.282 393 T C -2.028 172.839 174.700 0.279 0.000 1.018 393 T CA 0.207 62.391 62.100 0.141 0.000 1.120 393 T CB 1.493 70.373 68.868 0.020 0.000 1.538 393 T HN 0.912 nan 8.240 nan 0.000 0.480 394 Y N -0.656 119.653 120.300 0.015 0.000 2.702 394 Y HA 0.708 5.260 4.550 0.004 0.000 0.336 394 Y C -1.710 174.207 175.900 0.029 0.000 1.203 394 Y CA -1.290 56.831 58.100 0.035 0.000 1.072 394 Y CB 0.737 39.239 38.460 0.070 0.000 1.327 394 Y HN 0.415 nan 8.280 nan 0.000 0.456 395 Q N 2.664 122.480 119.800 0.028 0.000 2.256 395 Q HA 0.495 4.838 4.340 0.004 0.000 0.257 395 Q C -0.918 175.107 176.000 0.042 0.000 0.936 395 Q CA -0.760 55.020 55.803 -0.038 0.000 0.903 395 Q CB 2.638 31.395 28.738 0.032 0.000 1.263 395 Q HN 0.803 nan 8.270 nan 0.000 0.440 396 L N 2.767 123.978 121.223 -0.020 0.000 2.305 396 L HA 0.231 4.574 4.340 0.004 0.000 0.281 396 L C 0.701 177.599 176.870 0.046 0.000 1.085 396 L CA -0.692 54.181 54.840 0.057 0.000 0.813 396 L CB 0.502 42.560 42.059 -0.002 0.000 1.157 396 L HN 0.243 nan 8.230 nan 0.000 0.436 397 K N 1.815 122.251 120.400 0.060 0.000 2.397 397 K HA -0.044 4.279 4.320 0.004 0.000 0.265 397 K C 0.535 177.120 176.600 -0.025 0.000 0.982 397 K CA -0.139 56.160 56.287 0.019 0.000 0.931 397 K CB 0.476 32.985 32.500 0.016 0.000 0.943 397 K HN 0.466 nan 8.250 nan 0.000 0.501 398 D N 0.868 121.253 120.400 -0.025 0.000 2.133 398 D HA -0.155 4.488 4.640 0.004 0.000 0.195 398 D C 1.725 177.990 176.300 -0.057 0.000 0.997 398 D CA 2.207 56.182 54.000 -0.042 0.000 0.840 398 D CB -0.270 40.514 40.800 -0.026 0.000 0.947 398 D HN 0.742 nan 8.370 nan 0.000 0.452 399 T N -0.962 113.554 114.554 -0.063 0.000 2.746 399 T HA -0.151 4.201 4.350 0.004 0.000 0.267 399 T C 1.808 176.388 174.700 -0.200 0.000 1.039 399 T CA 1.217 63.271 62.100 -0.077 0.000 1.142 399 T CB -0.422 68.419 68.868 -0.045 0.000 0.866 399 T HN 0.224 nan 8.240 nan 0.000 0.444 400 E N 0.732 120.734 120.200 -0.331 0.000 2.150 400 E HA 0.061 4.414 4.350 0.004 0.000 0.193 400 E C 2.057 178.686 176.600 0.048 0.000 0.985 400 E CA 0.653 56.880 56.400 -0.289 0.000 0.814 400 E CB -0.241 29.387 29.700 -0.121 0.000 0.752 400 E HN 0.324 nan 8.360 nan 0.000 0.466 401 L N 0.807 122.004 121.223 -0.044 0.000 2.056 401 L HA -0.110 4.232 4.340 0.004 0.000 0.207 401 L C 1.992 178.826 176.870 -0.060 0.000 1.078 401 L CA 1.381 56.158 54.840 -0.106 0.000 0.749 401 L CB -0.074 41.885 42.059 -0.167 0.000 0.901 401 L HN 0.089 nan 8.230 nan 0.000 0.433 402 I N -1.643 118.916 120.570 -0.019 0.000 2.142 402 I HA -0.344 3.828 4.170 0.004 0.000 0.240 402 I C 2.374 178.571 176.117 0.134 0.000 1.078 402 I CA 1.768 63.078 61.300 0.017 0.000 1.343 402 I CB -0.527 37.479 38.000 0.009 0.000 1.046 402 I HN 0.328 nan 8.210 nan 0.000 0.405 403 Y N 1.752 122.100 120.300 0.081 0.000 2.151 403 Y HA -0.256 4.297 4.550 0.004 0.000 0.284 403 Y C 2.379 178.448 175.900 0.282 0.000 1.166 403 Y CA 1.730 59.961 58.100 0.220 0.000 1.163 403 Y CB -0.803 37.748 38.460 0.152 0.000 0.974 403 Y HN 0.112 nan 8.280 nan 0.000 0.511 404 G N -0.076 108.954 108.800 0.383 0.000 2.480 404 G HA2 -0.334 3.628 3.960 0.004 0.000 0.216 404 G HA3 -0.334 3.628 3.960 0.004 0.000 0.216 404 G C 1.813 176.694 174.900 -0.032 0.000 1.200 404 G CA 1.341 46.553 45.100 0.187 0.000 0.782 404 G HN 0.627 nan 8.290 nan 0.000 0.554 405 A N 0.505 123.285 122.820 -0.066 0.000 1.930 405 A HA 0.032 4.354 4.320 0.004 0.000 0.217 405 A C 2.304 179.917 177.584 0.048 0.000 1.175 405 A CA 1.963 53.947 52.037 -0.088 0.000 0.627 405 A CB -0.355 18.603 19.000 -0.069 0.000 0.815 405 A HN 0.387 nan 8.150 nan 0.000 0.443 406 K N -1.239 119.237 120.400 0.126 0.000 2.063 406 K HA -0.206 4.117 4.320 0.004 0.000 0.208 406 K C 1.910 178.548 176.600 0.062 0.000 1.048 406 K CA 1.905 58.341 56.287 0.249 0.000 0.928 406 K CB -0.311 32.370 32.500 0.302 0.000 0.713 406 K HN 0.656 nan 8.250 nan 0.000 0.442 407 H N -0.371 118.591 119.070 -0.180 0.000 2.436 407 H HA 0.059 4.617 4.556 0.004 0.000 0.294 407 H C 1.857 177.020 175.328 -0.275 0.000 1.048 407 H CA 1.086 56.919 56.048 -0.358 0.000 1.353 407 H CB -0.042 29.425 29.762 -0.491 0.000 1.414 407 H HN 0.250 nan 8.280 nan 0.000 0.536 408 A N 0.489 123.183 122.820 -0.210 0.000 1.902 408 A HA -0.205 4.118 4.320 0.004 0.000 0.217 408 A C 2.041 179.522 177.584 -0.172 0.000 1.181 408 A CA 1.458 53.232 52.037 -0.438 0.000 0.623 408 A CB -0.983 17.372 19.000 -1.074 0.000 0.818 408 A HN 0.595 nan 8.150 nan 0.000 0.443 409 W N 0.929 122.144 121.300 -0.141 0.000 2.358 409 W HA -0.115 4.547 4.660 0.004 0.000 0.303 409 W C 2.342 178.798 176.519 -0.104 0.000 1.208 409 W CA 1.515 58.877 57.345 0.029 0.000 1.274 409 W CB -0.669 28.832 29.460 0.069 0.000 1.138 409 W HN 0.365 nan 8.180 nan 0.000 0.515 410 R N 0.198 120.580 120.500 -0.197 0.000 2.105 410 R HA -0.174 4.169 4.340 0.004 0.000 0.239 410 R C 1.453 177.537 176.300 -0.361 0.000 1.135 410 R CA 1.741 57.458 56.100 -0.639 0.000 0.967 410 R CB -0.482 28.997 30.300 -1.369 0.000 0.861 410 R HN 0.069 nan 8.270 nan 0.000 0.442 411 N N 0.094 118.655 118.700 -0.232 0.000 2.398 411 N HA 0.036 4.779 4.740 0.004 0.000 0.188 411 N C -0.570 174.889 175.510 -0.086 0.000 1.122 411 N CA 0.446 53.401 53.050 -0.160 0.000 0.866 411 N CB 0.775 39.180 38.487 -0.137 0.000 0.970 411 N HN 0.137 nan 8.380 nan 0.000 0.462 412 A N 0.951 123.772 122.820 0.002 0.000 2.544 412 A HA 0.202 4.525 4.320 0.004 0.000 0.301 412 A C 1.370 178.965 177.584 0.018 0.000 1.368 412 A CA -0.323 51.739 52.037 0.042 0.000 1.045 412 A CB -0.188 18.914 19.000 0.171 0.000 1.129 412 A HN 0.260 nan 8.150 nan 0.000 0.540 413 S N 2.622 118.292 115.700 -0.050 0.000 2.447 413 S HA -0.130 4.343 4.470 0.004 0.000 0.233 413 S C 1.410 175.998 174.600 -0.020 0.000 1.006 413 S CA 0.797 58.972 58.200 -0.041 0.000 0.957 413 S CB -0.196 62.941 63.200 -0.105 0.000 0.773 413 S HN 0.753 nan 8.310 nan 0.000 0.507 414 R N -0.067 120.393 120.500 -0.068 0.000 2.319 414 R HA 0.240 4.583 4.340 0.004 0.000 0.204 414 R C 0.094 176.442 176.300 0.080 0.000 0.954 414 R CA 0.015 56.097 56.100 -0.029 0.000 1.066 414 R CB -0.335 29.756 30.300 -0.348 0.000 0.991 414 R HN 0.430 nan 8.270 nan 0.000 0.486 415 C N 0.354 119.691 119.300 0.061 0.000 2.255 415 C HA 0.262 4.724 4.460 0.004 0.000 0.326 415 C C 1.764 176.779 174.990 0.041 0.000 1.258 415 C CA -0.708 58.373 59.018 0.105 0.000 1.676 415 C CB 0.738 28.606 27.740 0.215 0.000 2.314 415 C HN 0.273 nan 8.230 nan 0.000 0.509 416 V N 5.814 125.702 119.914 -0.043 0.000 3.406 416 V HA 0.221 4.343 4.120 0.004 0.000 0.263 416 V C 1.798 177.959 176.094 0.112 0.000 1.172 416 V CA 2.053 64.226 62.300 -0.212 0.000 1.140 416 V CB -0.005 31.685 31.823 -0.222 0.000 0.784 416 V HN 1.076 nan 8.190 nan 0.000 0.467 417 G N -0.598 108.299 108.800 0.162 0.000 3.371 417 G HA2 0.039 4.001 3.960 0.004 0.000 0.248 417 G HA3 0.039 4.001 3.960 0.004 0.000 0.248 417 G C 1.221 176.222 174.900 0.169 0.000 1.161 417 G CA -0.336 44.865 45.100 0.169 0.000 0.796 417 G HN 0.443 nan 8.290 nan 0.000 0.539 418 R N -0.045 120.537 120.500 0.137 0.000 2.339 418 R HA 0.157 4.499 4.340 0.004 0.000 0.199 418 R C 1.987 177.868 176.300 -0.699 0.000 1.018 418 R CA 0.034 55.966 56.100 -0.280 0.000 1.036 418 R CB -0.156 30.087 30.300 -0.095 0.000 0.899 418 R HN 0.459 nan 8.270 nan 0.000 0.473 419 I N 0.907 121.170 120.570 -0.511 0.000 2.567 419 I HA -0.240 3.932 4.170 0.004 0.000 0.257 419 I C 1.140 177.000 176.117 -0.428 0.000 1.184 419 I CA 1.317 62.280 61.300 -0.562 0.000 1.451 419 I CB 0.170 38.096 38.000 -0.124 0.000 1.089 419 I HN 0.201 nan 8.210 nan 0.000 0.441 420 Q N 0.690 120.233 119.800 -0.428 0.000 2.403 420 Q HA -0.098 4.244 4.340 0.004 0.000 0.203 420 Q C 1.615 177.080 176.000 -0.891 0.000 0.932 420 Q CA 0.418 55.969 55.803 -0.420 0.000 0.945 420 Q CB -0.205 28.471 28.738 -0.104 0.000 1.045 420 Q HN 0.808 nan 8.270 nan 0.000 0.511 421 W N 0.916 121.440 121.300 -1.293 0.000 2.364 421 W HA -0.159 4.504 4.660 0.004 0.000 0.281 421 W C 1.265 177.395 176.519 -0.649 0.000 1.219 421 W CA 1.405 57.807 57.345 -1.572 0.000 1.220 421 W CB -0.993 27.737 29.460 -1.215 0.000 1.127 421 W HN 0.156 nan 8.180 nan 0.000 0.556 422 S N 0.944 115.791 115.700 -1.420 0.000 2.496 422 S HA 0.035 4.508 4.470 0.004 0.000 0.224 422 S C 0.501 174.803 174.600 -0.497 0.000 0.996 422 S CA 0.165 57.628 58.200 -1.229 0.000 0.927 422 S CB -0.332 62.018 63.200 -1.417 0.000 0.774 422 S HN 0.098 nan 8.310 nan 0.000 0.524 423 K N 1.692 121.904 120.400 -0.312 0.000 2.296 423 K HA 0.582 4.904 4.320 0.004 0.000 0.257 423 K C -1.267 175.412 176.600 0.130 0.000 1.088 423 K CA -0.247 56.000 56.287 -0.067 0.000 0.980 423 K CB 1.157 33.654 32.500 -0.004 0.000 1.430 423 K HN 0.236 nan 8.250 nan 0.000 0.441 424 L N 1.962 123.245 121.223 0.099 0.000 2.470 424 L HA 0.332 4.674 4.340 0.004 0.000 0.268 424 L C -1.459 175.392 176.870 -0.032 0.000 0.964 424 L CA -0.634 54.295 54.840 0.147 0.000 0.839 424 L CB 2.066 44.283 42.059 0.264 0.000 1.276 424 L HN 0.383 nan 8.230 nan 0.000 0.403 425 Q N 3.252 122.980 119.800 -0.120 0.000 2.323 425 Q HA 0.488 4.831 4.340 0.004 0.000 0.257 425 Q C -1.452 174.196 176.000 -0.587 0.000 1.022 425 Q CA 0.022 55.577 55.803 -0.414 0.000 0.919 425 Q CB 0.876 29.290 28.738 -0.540 0.000 1.220 425 Q HN 0.517 nan 8.270 nan 0.000 0.427 426 V N 6.073 125.665 119.914 -0.536 0.000 2.407 426 V HA 0.402 4.524 4.120 0.004 0.000 0.278 426 V C -0.561 175.170 176.094 -0.605 0.000 1.037 426 V CA -0.477 61.558 62.300 -0.442 0.000 0.900 426 V CB 0.428 32.109 31.823 -0.236 0.000 0.983 426 V HN 0.608 nan 8.190 nan 0.000 0.459 427 F N 2.601 122.412 119.950 -0.231 0.000 2.388 427 F HA 0.379 4.908 4.527 0.004 0.000 0.358 427 F C 0.393 176.020 175.800 -0.288 0.000 1.122 427 F CA -1.104 56.759 58.000 -0.229 0.000 1.056 427 F CB 1.222 40.092 39.000 -0.216 0.000 1.155 427 F HN 0.416 nan 8.300 nan 0.000 0.461 428 D N 3.189 123.549 120.400 -0.067 0.000 2.365 428 D HA 0.351 4.994 4.640 0.004 0.000 0.237 428 D C 0.134 176.243 176.300 -0.319 0.000 1.190 428 D CA 0.128 54.015 54.000 -0.188 0.000 0.867 428 D CB 1.253 41.992 40.800 -0.101 0.000 1.050 428 D HN 0.625 nan 8.370 nan 0.000 0.491 429 A N 4.618 127.062 122.820 -0.627 0.000 2.708 429 A HA 0.152 4.474 4.320 0.004 0.000 0.293 429 A C 1.497 178.791 177.584 -0.483 0.000 1.303 429 A CA -0.384 51.024 52.037 -1.049 0.000 0.949 429 A CB -0.018 17.861 19.000 -1.867 0.000 1.121 429 A HN 0.539 nan 8.150 nan 0.000 0.542 430 R N 0.393 120.733 120.500 -0.266 0.000 2.307 430 R HA -0.041 4.301 4.340 0.004 0.000 0.199 430 R C 0.439 176.695 176.300 -0.073 0.000 1.000 430 R CA 1.045 57.058 56.100 -0.146 0.000 1.023 430 R CB 0.037 30.297 30.300 -0.067 0.000 0.908 430 R HN 0.632 nan 8.270 nan 0.000 0.473 431 D N -0.767 119.624 120.400 -0.015 0.000 2.328 431 D HA -0.048 4.595 4.640 0.004 0.000 0.221 431 D C 0.307 176.692 176.300 0.142 0.000 1.072 431 D CA -0.293 53.751 54.000 0.074 0.000 0.850 431 D CB -0.356 40.511 40.800 0.111 0.000 0.922 431 D HN 0.007 nan 8.370 nan 0.000 0.516 432 C N 1.007 120.385 119.300 0.130 0.000 2.539 432 C HA 0.578 5.040 4.460 0.004 0.000 0.392 432 C C 1.706 176.887 174.990 0.318 0.000 1.269 432 C CA 0.550 59.741 59.018 0.289 0.000 2.250 432 C CB 0.343 28.317 27.740 0.390 0.000 2.584 432 C HN 0.547 nan 8.230 nan 0.000 0.589 433 T N 0.069 114.849 114.554 0.376 0.000 2.993 433 T HA 0.272 4.625 4.350 0.004 0.000 0.260 433 T C 0.296 175.172 174.700 0.293 0.000 0.939 433 T CA 0.631 62.963 62.100 0.387 0.000 0.886 433 T CB -0.190 68.819 68.868 0.234 0.000 1.209 433 T HN 0.946 nan 8.240 nan 0.000 0.518 434 T N -1.821 112.894 114.554 0.268 0.000 2.865 434 T HA 0.810 5.162 4.350 0.004 0.000 0.294 434 T C 1.375 176.170 174.700 0.158 0.000 1.119 434 T CA -0.181 62.024 62.100 0.174 0.000 1.007 434 T CB 1.436 70.418 68.868 0.190 0.000 1.225 434 T HN 0.094 nan 8.240 nan 0.000 0.515 435 A N 0.166 123.058 122.820 0.121 0.000 1.902 435 A HA -0.021 4.301 4.320 0.004 0.000 0.217 435 A C 1.998 179.553 177.584 -0.048 0.000 1.181 435 A CA 1.907 53.985 52.037 0.068 0.000 0.623 435 A CB -1.562 17.547 19.000 0.181 0.000 0.818 435 A HN 1.016 nan 8.150 nan 0.000 0.443 436 H N -0.729 118.391 119.070 0.084 0.000 2.387 436 H HA -0.048 4.510 4.556 0.004 0.000 0.299 436 H C 2.343 177.675 175.328 0.006 0.000 1.099 436 H CA 1.632 57.677 56.048 -0.006 0.000 1.315 436 H CB -0.239 29.612 29.762 0.149 0.000 1.380 436 H HN 0.498 nan 8.280 nan 0.000 0.513 437 G N -0.201 108.724 108.800 0.209 0.000 2.432 437 G HA2 -0.251 3.711 3.960 0.004 0.000 0.219 437 G HA3 -0.251 3.711 3.960 0.004 0.000 0.219 437 G C 1.600 176.660 174.900 0.268 0.000 1.135 437 G CA 0.900 46.130 45.100 0.216 0.000 0.767 437 G HN 0.290 nan 8.290 nan 0.000 0.550 438 M N -0.587 119.099 119.600 0.143 0.000 2.067 438 M HA 0.065 4.547 4.480 0.004 0.000 0.260 438 M C 2.305 178.651 176.300 0.076 0.000 1.069 438 M CA 1.267 56.594 55.300 0.045 0.000 1.117 438 M CB -0.473 31.974 32.600 -0.254 0.000 1.334 438 M HN 0.272 nan 8.290 nan 0.000 0.407 439 F N 1.282 121.022 119.950 -0.350 0.000 2.115 439 F HA -0.367 4.162 4.527 0.004 0.000 0.300 439 F C 2.099 177.798 175.800 -0.168 0.000 1.092 439 F CA 2.113 59.856 58.000 -0.429 0.000 1.245 439 F CB -0.188 38.219 39.000 -0.988 0.000 0.995 439 F HN 0.218 nan 8.300 nan 0.000 0.481 440 N N -0.766 117.803 118.700 -0.219 0.000 2.135 440 N HA -0.212 4.530 4.740 0.004 0.000 0.186 440 N C 1.793 177.147 175.510 -0.259 0.000 1.027 440 N CA 1.713 54.572 53.050 -0.318 0.000 0.849 440 N CB -0.697 37.674 38.487 -0.193 0.000 1.002 440 N HN 0.435 nan 8.380 nan 0.000 0.425 441 Y N 0.476 120.740 120.300 -0.060 0.000 2.151 441 Y HA -0.168 4.384 4.550 0.004 0.000 0.284 441 Y C 2.103 177.968 175.900 -0.058 0.000 1.166 441 Y CA 1.294 59.379 58.100 -0.024 0.000 1.163 441 Y CB -0.094 38.483 38.460 0.196 0.000 0.974 441 Y HN 0.160 nan 8.280 nan 0.000 0.511 442 I N -1.779 118.864 120.570 0.122 0.000 2.233 442 I HA -0.318 3.855 4.170 0.004 0.000 0.243 442 I C 2.353 178.410 176.117 -0.099 0.000 1.093 442 I CA 0.717 62.036 61.300 0.032 0.000 1.380 442 I CB -0.482 37.537 38.000 0.031 0.000 1.067 442 I HN 0.297 nan 8.210 nan 0.000 0.413 443 C N 1.049 120.177 119.300 -0.287 0.000 2.398 443 C HA -0.180 4.283 4.460 0.004 0.000 0.276 443 C C 2.615 177.504 174.990 -0.167 0.000 1.222 443 C CA 1.069 59.906 59.018 -0.302 0.000 1.746 443 C CB -1.449 25.967 27.740 -0.540 0.000 2.039 443 C HN 0.556 nan 8.230 nan 0.000 0.470 444 N N -0.354 118.233 118.700 -0.189 0.000 2.223 444 N HA -0.136 4.606 4.740 0.004 0.000 0.185 444 N C 1.424 176.849 175.510 -0.141 0.000 1.016 444 N CA 1.376 54.312 53.050 -0.189 0.000 0.863 444 N CB -0.813 37.496 38.487 -0.298 0.000 0.983 444 N HN 0.776 nan 8.380 nan 0.000 0.429 445 H N 0.196 119.130 119.070 -0.226 0.000 2.299 445 H HA 0.008 4.566 4.556 0.004 0.000 0.302 445 H C 1.799 177.153 175.328 0.043 0.000 1.078 445 H CA 1.360 57.345 56.048 -0.106 0.000 1.323 445 H CB 0.151 29.886 29.762 -0.045 0.000 1.381 445 H HN -0.103 nan 8.280 nan 0.000 0.498 446 V N 1.006 121.049 119.914 0.214 0.000 2.407 446 V HA -0.231 3.891 4.120 0.004 0.000 0.248 446 V C 2.465 178.627 176.094 0.114 0.000 1.055 446 V CA 2.145 64.524 62.300 0.133 0.000 1.049 446 V CB -0.451 31.374 31.823 0.004 0.000 0.662 446 V HN 0.408 nan 8.190 nan 0.000 0.455 447 K N -0.996 119.448 120.400 0.073 0.000 2.031 447 K HA -0.182 4.140 4.320 0.004 0.000 0.205 447 K C 2.268 178.920 176.600 0.086 0.000 1.049 447 K CA 1.528 57.845 56.287 0.051 0.000 0.939 447 K CB -0.265 32.242 32.500 0.012 0.000 0.717 447 K HN 0.524 nan 8.250 nan 0.000 0.438 448 Y N 0.841 121.154 120.300 0.021 0.000 2.181 448 Y HA -0.233 4.319 4.550 0.004 0.000 0.288 448 Y C 1.918 177.882 175.900 0.105 0.000 1.146 448 Y CA 1.820 59.960 58.100 0.067 0.000 1.164 448 Y CB -0.254 38.271 38.460 0.107 0.000 0.982 448 Y HN 0.134 nan 8.280 nan 0.000 0.515 449 A N -0.658 122.326 122.820 0.273 0.000 1.897 449 A HA -0.125 4.198 4.320 0.004 0.000 0.215 449 A C 2.194 179.839 177.584 0.102 0.000 1.181 449 A CA 2.011 54.178 52.037 0.217 0.000 0.620 449 A CB -1.312 17.902 19.000 0.357 0.000 0.821 449 A HN 0.501 nan 8.150 nan 0.000 0.443 450 T N 0.125 114.737 114.554 0.096 0.000 2.684 450 T HA -0.187 4.165 4.350 0.004 0.000 0.267 450 T C 1.168 175.865 174.700 -0.004 0.000 1.036 450 T CA 1.587 63.723 62.100 0.060 0.000 1.148 450 T CB -0.471 68.430 68.868 0.055 0.000 0.863 450 T HN 0.644 nan 8.240 nan 0.000 0.436 451 N N 1.021 119.687 118.700 -0.056 0.000 2.716 451 N HA -0.231 4.511 4.740 0.004 0.000 0.250 451 N C -0.282 175.193 175.510 -0.058 0.000 1.033 451 N CA 0.871 53.862 53.050 -0.099 0.000 0.727 451 N CB -1.485 36.907 38.487 -0.158 0.000 0.950 451 N HN 0.635 nan 8.380 nan 0.000 0.541 452 K N -2.839 117.541 120.400 -0.035 0.000 3.088 452 K HA -0.233 4.090 4.320 0.004 0.000 0.273 452 K C 1.025 177.605 176.600 -0.034 0.000 1.111 452 K CA 1.038 57.307 56.287 -0.030 0.000 0.803 452 K CB -1.811 30.669 32.500 -0.034 0.000 1.226 452 K HN 0.941 nan 8.250 nan 0.000 0.485 453 G N 0.668 109.454 108.800 -0.024 0.000 2.259 453 G HA2 -0.308 3.654 3.960 0.004 0.000 0.217 453 G HA3 -0.308 3.654 3.960 0.004 0.000 0.217 453 G C -0.098 174.780 174.900 -0.037 0.000 1.001 453 G CA 0.116 45.200 45.100 -0.027 0.000 0.627 453 G HN 0.457 nan 8.290 nan 0.000 0.501 454 N N 1.330 119.997 118.700 -0.056 0.000 3.188 454 N HA 0.414 5.156 4.740 0.004 0.000 0.279 454 N C 0.235 175.703 175.510 -0.069 0.000 1.213 454 N CA -0.702 52.295 53.050 -0.087 0.000 1.138 454 N CB -0.139 38.295 38.487 -0.088 0.000 1.417 454 N HN 0.143 nan 8.380 nan 0.000 0.526 455 L N 2.256 123.461 121.223 -0.029 0.000 2.559 455 L HA 0.004 4.346 4.340 0.004 0.000 0.282 455 L C 0.700 177.674 176.870 0.173 0.000 1.232 455 L CA 1.145 56.049 54.840 0.107 0.000 0.885 455 L CB 0.140 42.355 42.059 0.259 0.000 1.131 455 L HN 0.390 nan 8.230 nan 0.000 0.498 456 R N 1.472 122.099 120.500 0.211 0.000 2.621 456 R HA 0.461 4.803 4.340 0.004 0.000 0.292 456 R C -0.593 175.898 176.300 0.318 0.000 0.969 456 R CA -0.721 55.531 56.100 0.253 0.000 0.887 456 R CB 1.774 32.102 30.300 0.047 0.000 1.180 456 R HN 0.580 nan 8.270 nan 0.000 0.450 457 S N 1.324 117.214 115.700 0.317 0.000 2.549 457 S HA 0.509 4.981 4.470 0.004 0.000 0.279 457 S C -0.344 174.328 174.600 0.121 0.000 1.321 457 S CA -0.295 57.997 58.200 0.154 0.000 1.054 457 S CB 1.307 64.570 63.200 0.105 0.000 0.899 457 S HN 0.688 nan 8.310 nan 0.000 0.497 458 A N 2.668 125.515 122.820 0.045 0.000 2.594 458 A HA 0.810 5.133 4.320 0.004 0.000 0.295 458 A C -1.219 176.352 177.584 -0.021 0.000 1.071 458 A CA -0.643 51.344 52.037 -0.084 0.000 0.685 458 A CB 1.165 20.051 19.000 -0.190 0.000 1.285 458 A HN 0.800 nan 8.150 nan 0.000 0.405 459 I N 0.418 120.961 120.570 -0.046 0.000 2.769 459 I HA 0.675 4.847 4.170 0.004 0.000 0.298 459 I C -1.060 175.126 176.117 0.116 0.000 1.128 459 I CA -0.247 61.144 61.300 0.152 0.000 1.031 459 I CB 2.477 40.548 38.000 0.118 0.000 1.235 459 I HN 0.602 nan 8.210 nan 0.000 0.423 460 T N 7.614 122.277 114.554 0.181 0.000 2.786 460 T HA 0.566 4.918 4.350 0.004 0.000 0.283 460 T C -0.438 174.055 174.700 -0.346 0.000 0.992 460 T CA -0.218 61.845 62.100 -0.063 0.000 0.954 460 T CB 0.834 69.710 68.868 0.014 0.000 0.934 460 T HN 0.293 nan 8.240 nan 0.000 0.440 461 I N 4.273 124.546 120.570 -0.496 0.000 2.390 461 I HA 0.401 4.573 4.170 0.004 0.000 0.283 461 I C -0.419 175.367 176.117 -0.551 0.000 1.016 461 I CA -0.679 60.359 61.300 -0.438 0.000 1.151 461 I CB 0.675 38.414 38.000 -0.435 0.000 1.293 461 I HN 0.464 nan 8.210 nan 0.000 0.458 462 F N 6.650 126.526 119.950 -0.124 0.000 2.368 462 F HA 0.402 4.931 4.527 0.004 0.000 0.308 462 F C -1.825 173.856 175.800 -0.199 0.000 1.198 462 F CA -2.192 55.652 58.000 -0.261 0.000 1.130 462 F CB -0.322 38.535 39.000 -0.238 0.000 1.300 462 F HN 0.227 nan 8.300 nan 0.000 0.537 463 P HA 0.005 nan 4.420 nan 0.000 0.266 463 P C -1.009 176.242 177.300 -0.081 0.000 1.195 463 P CA -0.222 62.726 63.100 -0.254 0.000 0.768 463 P CB 0.212 31.593 31.700 -0.532 0.000 0.838 464 Q N 2.837 122.525 119.800 -0.187 0.000 2.443 464 Q HA 0.180 4.522 4.340 0.004 0.000 0.232 464 Q C 0.149 176.017 176.000 -0.220 0.000 1.026 464 Q CA -0.645 54.833 55.803 -0.542 0.000 0.924 464 Q CB 0.795 28.929 28.738 -1.007 0.000 1.256 464 Q HN 0.324 nan 8.270 nan 0.000 0.519 465 R N 0.210 120.584 120.500 -0.210 0.000 2.679 465 R HA 0.013 4.355 4.340 0.004 0.000 0.268 465 R C 0.103 176.362 176.300 -0.069 0.000 1.044 465 R CA 1.130 57.191 56.100 -0.066 0.000 1.105 465 R CB 0.499 30.761 30.300 -0.064 0.000 0.989 465 R HN 0.989 nan 8.270 nan 0.000 0.447 466 T N -1.043 113.514 114.554 0.005 0.000 3.409 466 T HA 0.014 4.367 4.350 0.004 0.000 0.188 466 T C 0.756 175.469 174.700 0.022 0.000 0.929 466 T CA 0.124 62.222 62.100 -0.003 0.000 1.184 466 T CB -0.301 68.564 68.868 -0.004 0.000 1.570 466 T HN 0.706 nan 8.240 nan 0.000 0.367 467 D N 1.262 121.705 120.400 0.071 0.000 2.342 467 D HA 0.291 4.934 4.640 0.004 0.000 0.221 467 D C 1.571 177.913 176.300 0.069 0.000 1.101 467 D CA 0.465 54.509 54.000 0.075 0.000 0.837 467 D CB -0.519 40.343 40.800 0.103 0.000 0.938 467 D HN 0.950 nan 8.370 nan 0.000 0.508 468 G N 0.939 109.778 108.800 0.065 0.000 2.175 468 G HA2 -0.392 3.570 3.960 0.004 0.000 0.265 468 G HA3 -0.392 3.570 3.960 0.004 0.000 0.265 468 G C 1.016 175.930 174.900 0.022 0.000 0.979 468 G CA 0.670 45.792 45.100 0.036 0.000 0.663 468 G HN 0.480 nan 8.290 nan 0.000 0.533 469 K N -0.925 119.506 120.400 0.052 0.000 2.355 469 K HA 0.201 4.524 4.320 0.004 0.000 0.198 469 K C 0.639 177.082 176.600 -0.262 0.000 1.039 469 K CA 0.289 56.524 56.287 -0.087 0.000 1.075 469 K CB 0.381 32.818 32.500 -0.105 0.000 0.870 469 K HN 0.530 nan 8.250 nan 0.000 0.540 470 H N 0.263 119.334 119.070 0.002 0.000 2.549 470 H HA 0.176 4.734 4.556 0.004 0.000 0.253 470 H C -1.115 174.211 175.328 -0.004 0.000 1.170 470 H CA -0.746 55.296 56.048 -0.010 0.000 0.943 470 H CB 0.216 29.989 29.762 0.017 0.000 1.849 470 H HN -0.027 nan 8.280 nan 0.000 0.603 471 D N 0.464 120.908 120.400 0.074 0.000 2.455 471 D HA 0.001 4.644 4.640 0.004 0.000 0.241 471 D C -0.059 176.275 176.300 0.058 0.000 1.138 471 D CA 0.334 54.405 54.000 0.118 0.000 0.877 471 D CB 0.446 41.295 40.800 0.081 0.000 1.187 471 D HN 0.122 nan 8.370 nan 0.000 0.451 472 F N 2.578 122.567 119.950 0.065 0.000 2.427 472 F HA 0.341 4.870 4.527 0.004 0.000 0.352 472 F C 1.031 176.866 175.800 0.059 0.000 1.100 472 F CA -0.089 57.934 58.000 0.039 0.000 1.191 472 F CB 0.625 39.647 39.000 0.037 0.000 1.128 472 F HN -0.137 nan 8.300 nan 0.000 0.533 473 R N 1.920 122.530 120.500 0.184 0.000 2.604 473 R HA 0.455 4.797 4.340 0.004 0.000 0.281 473 R C -1.613 174.829 176.300 0.235 0.000 1.020 473 R CA -0.991 55.225 56.100 0.192 0.000 0.899 473 R CB 1.921 32.309 30.300 0.147 0.000 1.205 473 R HN 0.341 nan 8.270 nan 0.000 0.450 474 V N 3.525 123.557 119.914 0.196 0.000 2.368 474 V HA 0.094 4.216 4.120 0.004 0.000 0.266 474 V C 0.518 176.788 176.094 0.295 0.000 1.045 474 V CA -0.334 62.086 62.300 0.201 0.000 0.899 474 V CB 0.780 32.664 31.823 0.102 0.000 1.006 474 V HN 0.714 nan 8.190 nan 0.000 0.470 475 W N 2.560 123.907 121.300 0.079 0.000 2.465 475 W HA -0.007 4.655 4.660 0.004 0.000 0.268 475 W C 1.015 177.552 176.519 0.029 0.000 1.242 475 W CA -0.310 57.156 57.345 0.201 0.000 1.248 475 W CB -0.792 28.915 29.460 0.412 0.000 1.118 475 W HN 0.507 nan 8.180 nan 0.000 0.587 476 N N -0.160 118.524 118.700 -0.027 0.000 2.508 476 N HA 0.022 4.764 4.740 0.004 0.000 0.264 476 N C 1.319 176.629 175.510 -0.333 0.000 1.216 476 N CA 0.786 53.495 53.050 -0.568 0.000 0.943 476 N CB 0.874 39.143 38.487 -0.362 0.000 1.113 476 N HN -0.131 nan 8.380 nan 0.000 0.447 477 S N 0.831 116.310 115.700 -0.368 0.000 2.414 477 S HA -0.024 4.449 4.470 0.004 0.000 0.227 477 S C 0.259 174.748 174.600 -0.186 0.000 1.022 477 S CA 0.594 58.688 58.200 -0.177 0.000 0.958 477 S CB -0.019 63.133 63.200 -0.080 0.000 0.797 477 S HN 0.635 nan 8.310 nan 0.000 0.493 478 Q N -0.406 119.258 119.800 -0.226 0.000 2.423 478 Q HA 0.532 4.875 4.340 0.004 0.000 0.278 478 Q C 0.286 176.121 176.000 -0.273 0.000 1.097 478 Q CA -0.589 55.072 55.803 -0.237 0.000 0.809 478 Q CB 1.902 30.534 28.738 -0.175 0.000 1.391 478 Q HN 0.069 nan 8.270 nan 0.000 0.428 479 L N 0.472 121.530 121.223 -0.275 0.000 2.046 479 L HA -0.022 4.321 4.340 0.004 0.000 0.208 479 L C 0.660 177.358 176.870 -0.287 0.000 1.077 479 L CA 1.319 56.014 54.840 -0.242 0.000 0.747 479 L CB -0.138 41.776 42.059 -0.242 0.000 0.896 479 L HN 0.496 nan 8.230 nan 0.000 0.432 480 I N -0.254 120.054 120.570 -0.437 0.000 2.406 480 I HA 0.431 4.604 4.170 0.004 0.000 0.290 480 I C -0.293 175.203 176.117 -1.035 0.000 0.999 480 I CA -0.471 60.417 61.300 -0.687 0.000 1.124 480 I CB 1.776 39.294 38.000 -0.803 0.000 1.289 480 I HN 0.118 nan 8.210 nan 0.000 0.441 481 R N 4.252 124.277 120.500 -0.790 0.000 2.687 481 R HA 0.386 4.729 4.340 0.004 0.000 0.265 481 R C -1.847 174.236 176.300 -0.361 0.000 1.048 481 R CA -0.909 54.853 56.100 -0.564 0.000 0.884 481 R CB 2.612 32.773 30.300 -0.232 0.000 1.258 481 R HN 0.457 nan 8.270 nan 0.000 0.469 482 Y N 0.653 120.992 120.300 0.066 0.000 2.299 482 Y HA 0.405 4.958 4.550 0.004 0.000 0.326 482 Y C 0.979 176.951 175.900 0.120 0.000 1.164 482 Y CA -0.403 57.794 58.100 0.162 0.000 1.234 482 Y CB 1.388 40.059 38.460 0.352 0.000 1.219 482 Y HN 0.630 nan 8.280 nan 0.000 0.497 483 A N 2.070 125.036 122.820 0.244 0.000 2.520 483 A HA 0.455 4.777 4.320 0.004 0.000 0.235 483 A C 0.579 178.072 177.584 -0.152 0.000 1.065 483 A CA 0.399 52.413 52.037 -0.038 0.000 0.764 483 A CB -0.327 18.615 19.000 -0.096 0.000 1.002 483 A HN 0.896 nan 8.150 nan 0.000 0.502 484 G N -0.072 108.561 108.800 -0.277 0.000 2.452 484 G HA2 0.585 4.548 3.960 0.004 0.000 0.324 484 G HA3 0.585 4.548 3.960 0.004 0.000 0.324 484 G C -1.307 173.375 174.900 -0.364 0.000 1.214 484 G CA -0.354 44.600 45.100 -0.245 0.000 0.947 484 G HN 0.576 nan 8.290 nan 0.000 0.478 485 Y N 0.757 121.080 120.300 0.038 0.000 2.327 485 Y HA 0.396 4.949 4.550 0.004 0.000 0.325 485 Y C 0.308 176.210 175.900 0.004 0.000 0.999 485 Y CA -1.077 57.040 58.100 0.029 0.000 1.195 485 Y CB 2.446 40.923 38.460 0.028 0.000 1.132 485 Y HN 0.485 nan 8.280 nan 0.000 0.455 486 K N 3.268 123.747 120.400 0.131 0.000 2.339 486 K HA 0.212 4.534 4.320 0.004 0.000 0.286 486 K C -0.317 176.324 176.600 0.069 0.000 1.050 486 K CA -0.232 56.099 56.287 0.073 0.000 0.956 486 K CB 0.569 33.096 32.500 0.044 0.000 0.990 486 K HN 0.470 nan 8.250 nan 0.000 0.475 487 Q N 4.561 124.389 119.800 0.046 0.000 2.256 487 Q HA 0.188 4.530 4.340 0.004 0.000 0.232 487 Q C -1.659 174.349 176.000 0.013 0.000 0.965 487 Q CA -2.100 53.717 55.803 0.023 0.000 0.908 487 Q CB 0.441 29.184 28.738 0.009 0.000 1.209 487 Q HN 0.527 nan 8.270 nan 0.000 0.489 488 P HA -0.123 nan 4.420 nan 0.000 0.226 488 P C 0.262 177.563 177.300 0.001 0.000 1.153 488 P CA 1.039 64.140 63.100 0.001 0.000 0.777 488 P CB 0.267 31.964 31.700 -0.005 0.000 0.794 489 D N -1.351 119.050 120.400 0.001 0.000 2.340 489 D HA 0.100 4.742 4.640 0.004 0.000 0.220 489 D C 1.468 177.771 176.300 0.004 0.000 1.039 489 D CA 0.518 54.518 54.000 0.000 0.000 0.866 489 D CB -0.616 40.182 40.800 -0.003 0.000 0.913 489 D HN 0.240 nan 8.370 nan 0.000 0.523 490 G N -0.006 108.799 108.800 0.008 0.000 2.234 490 G HA2 -0.272 3.690 3.960 0.004 0.000 0.235 490 G HA3 -0.272 3.690 3.960 0.004 0.000 0.235 490 G C 0.468 175.376 174.900 0.012 0.000 0.997 490 G CA 0.255 45.361 45.100 0.010 0.000 0.623 490 G HN 0.746 nan 8.290 nan 0.000 0.514 491 S N 0.078 115.785 115.700 0.011 0.000 2.614 491 S HA 0.666 5.138 4.470 0.004 0.000 0.265 491 S C 0.078 174.688 174.600 0.017 0.000 1.303 491 S CA 0.534 58.741 58.200 0.011 0.000 1.000 491 S CB 1.822 65.027 63.200 0.008 0.000 0.935 491 S HN 0.573 nan 8.310 nan 0.000 0.551 492 T N 1.855 116.416 114.554 0.012 0.000 2.855 492 T HA 0.519 4.872 4.350 0.004 0.000 0.281 492 T C -0.798 173.913 174.700 0.019 0.000 1.007 492 T CA -0.573 61.537 62.100 0.017 0.000 1.009 492 T CB 1.096 69.959 68.868 -0.008 0.000 0.983 492 T HN 0.548 nan 8.240 nan 0.000 0.455 493 L N 3.296 124.563 121.223 0.074 0.000 2.296 493 L HA 0.743 5.085 4.340 0.004 0.000 0.286 493 L C 0.579 177.522 176.870 0.122 0.000 1.023 493 L CA 0.893 55.788 54.840 0.093 0.000 0.812 493 L CB -0.088 42.045 42.059 0.122 0.000 1.223 493 L HN 0.993 nan 8.230 nan 0.000 0.421 494 G N 4.111 112.905 108.800 -0.009 0.000 2.584 494 G HA2 -0.223 3.739 3.960 0.004 0.000 0.229 494 G HA3 -0.223 3.739 3.960 0.004 0.000 0.229 494 G C -0.712 173.944 174.900 -0.407 0.000 1.320 494 G CA -0.104 44.952 45.100 -0.074 0.000 0.891 494 G HN 0.894 nan 8.290 nan 0.000 0.573 495 D N 1.261 121.491 120.400 -0.282 0.000 2.346 495 D HA 0.420 5.062 4.640 0.004 0.000 0.260 495 D C -0.816 175.407 176.300 -0.130 0.000 1.252 495 D CA -1.639 52.172 54.000 -0.316 0.000 0.895 495 D CB 1.141 42.078 40.800 0.227 0.000 1.097 495 D HN 0.018 nan 8.370 nan 0.000 0.489 496 P HA -0.046 nan 4.420 nan 0.000 0.222 496 P C 0.891 178.202 177.300 0.019 0.000 1.147 496 P CA 0.795 63.868 63.100 -0.046 0.000 0.790 496 P CB 0.230 31.907 31.700 -0.038 0.000 0.780 497 A N -0.299 122.556 122.820 0.059 0.000 2.076 497 A HA -0.166 4.156 4.320 0.004 0.000 0.220 497 A C 1.735 179.379 177.584 0.100 0.000 1.160 497 A CA 1.615 53.712 52.037 0.100 0.000 0.653 497 A CB -0.835 18.257 19.000 0.153 0.000 0.801 497 A HN 0.165 nan 8.150 nan 0.000 0.455 498 N N -1.113 117.636 118.700 0.083 0.000 2.177 498 N HA 0.119 4.862 4.740 0.004 0.000 0.218 498 N C 1.182 176.723 175.510 0.052 0.000 1.182 498 N CA 0.363 53.472 53.050 0.098 0.000 0.882 498 N CB 0.564 39.118 38.487 0.112 0.000 1.052 498 N HN 0.173 nan 8.380 nan 0.000 0.519 499 V N 1.264 121.184 119.914 0.010 0.000 2.282 499 V HA -0.272 3.850 4.120 0.004 0.000 0.249 499 V C 2.564 178.637 176.094 -0.035 0.000 1.057 499 V CA 1.865 64.149 62.300 -0.027 0.000 1.032 499 V CB -0.351 31.468 31.823 -0.007 0.000 0.645 499 V HN 0.383 nan 8.190 nan 0.000 0.447 500 Q N -1.152 118.638 119.800 -0.016 0.000 2.046 500 Q HA -0.210 4.133 4.340 0.004 0.000 0.200 500 Q C 2.215 178.087 176.000 -0.214 0.000 0.975 500 Q CA 1.995 57.740 55.803 -0.096 0.000 0.836 500 Q CB -0.183 28.515 28.738 -0.067 0.000 0.896 500 Q HN 0.628 nan 8.270 nan 0.000 0.428 501 F N 1.183 120.950 119.950 -0.304 0.000 2.095 501 F HA -0.238 4.291 4.527 0.004 0.000 0.298 501 F C 2.180 177.852 175.800 -0.214 0.000 1.104 501 F CA 2.006 59.810 58.000 -0.327 0.000 1.232 501 F CB -0.613 38.290 39.000 -0.163 0.000 0.987 501 F HN 0.020 nan 8.300 nan 0.000 0.475 502 T N 0.201 114.638 114.554 -0.194 0.000 2.665 502 T HA -0.269 4.083 4.350 0.004 0.000 0.268 502 T C 1.730 176.315 174.700 -0.192 0.000 1.035 502 T CA 2.041 63.996 62.100 -0.241 0.000 1.151 502 T CB -0.424 68.328 68.868 -0.193 0.000 0.862 502 T HN 0.403 nan 8.240 nan 0.000 0.438 503 E N 0.398 120.507 120.200 -0.152 0.000 2.085 503 E HA -0.088 4.264 4.350 0.004 0.000 0.194 503 E C 2.231 178.734 176.600 -0.163 0.000 0.994 503 E CA 0.978 57.316 56.400 -0.104 0.000 0.801 503 E CB -0.281 29.361 29.700 -0.095 0.000 0.743 503 E HN 0.474 nan 8.360 nan 0.000 0.453 504 I N 0.791 121.191 120.570 -0.284 0.000 2.091 504 I HA -0.389 3.783 4.170 0.004 0.000 0.239 504 I C 2.508 178.455 176.117 -0.283 0.000 1.061 504 I CA 1.021 62.151 61.300 -0.283 0.000 1.317 504 I CB -0.740 37.042 38.000 -0.363 0.000 1.031 504 I HN 0.307 nan 8.210 nan 0.000 0.401 505 C N 1.170 120.184 119.300 -0.477 0.000 2.376 505 C HA -0.228 4.235 4.460 0.004 0.000 0.275 505 C C 2.784 177.748 174.990 -0.044 0.000 1.200 505 C CA 0.991 59.787 59.018 -0.369 0.000 1.756 505 C CB -1.085 26.293 27.740 -0.603 0.000 2.050 505 C HN 0.445 nan 8.230 nan 0.000 0.460 506 I N 0.210 120.820 120.570 0.067 0.000 2.264 506 I HA -0.289 3.884 4.170 0.004 0.000 0.248 506 I C 2.789 178.914 176.117 0.013 0.000 1.111 506 I CA 1.774 63.151 61.300 0.129 0.000 1.382 506 I CB -0.670 37.412 38.000 0.137 0.000 1.060 506 I HN 0.517 nan 8.210 nan 0.000 0.418 507 Q N 0.512 120.281 119.800 -0.050 0.000 2.224 507 Q HA -0.194 4.149 4.340 0.004 0.000 0.203 507 Q C 1.634 177.577 176.000 -0.094 0.000 0.970 507 Q CA 0.953 56.708 55.803 -0.080 0.000 0.865 507 Q CB 0.205 28.877 28.738 -0.109 0.000 0.922 507 Q HN 0.503 nan 8.270 nan 0.000 0.445 508 Q N -1.094 118.650 119.800 -0.094 0.000 2.365 508 Q HA 0.110 4.453 4.340 0.004 0.000 0.203 508 Q C 0.920 176.879 176.000 -0.069 0.000 0.929 508 Q CA 0.869 56.612 55.803 -0.099 0.000 0.948 508 Q CB 0.933 29.592 28.738 -0.132 0.000 1.043 508 Q HN 0.558 nan 8.270 nan 0.000 0.505 509 G N 0.091 108.875 108.800 -0.028 0.000 2.184 509 G HA2 -0.219 3.743 3.960 0.004 0.000 0.206 509 G HA3 -0.219 3.743 3.960 0.004 0.000 0.206 509 G C -0.448 174.480 174.900 0.046 0.000 0.995 509 G CA -0.293 44.799 45.100 -0.014 0.000 0.651 509 G HN 0.321 nan 8.290 nan 0.000 0.511 510 W N 3.892 125.123 121.300 -0.116 0.000 2.347 510 W HA 0.522 5.184 4.660 0.004 0.000 0.333 510 W C 0.206 176.694 176.519 -0.052 0.000 1.383 510 W CA -0.386 56.905 57.345 -0.089 0.000 1.283 510 W CB 0.628 30.032 29.460 -0.095 0.000 1.253 510 W HN -0.002 nan 8.180 nan 0.000 0.563 511 K N 6.555 126.698 120.400 -0.429 0.000 2.267 511 K HA 0.479 4.801 4.320 0.004 0.000 0.282 511 K C -0.143 175.862 176.600 -0.993 0.000 1.078 511 K CA -0.351 55.636 56.287 -0.500 0.000 0.903 511 K CB 0.520 32.838 32.500 -0.304 0.000 1.111 511 K HN 0.462 nan 8.250 nan 0.000 0.475 512 A N 5.180 127.473 122.820 -0.878 0.000 2.320 512 A HA 0.383 4.705 4.320 0.004 0.000 0.287 512 A C -1.271 175.973 177.584 -0.566 0.000 1.181 512 A CA -1.194 50.196 52.037 -1.078 0.000 0.831 512 A CB 0.291 19.034 19.000 -0.428 0.000 1.102 512 A HN 0.384 nan 8.150 nan 0.000 0.513 513 P HA -0.138 nan 4.420 nan 0.000 0.220 513 P C -0.113 177.045 177.300 -0.237 0.000 1.148 513 P CA 0.524 63.498 63.100 -0.209 0.000 0.803 513 P CB -0.056 31.618 31.700 -0.043 0.000 0.782 514 R N -1.161 119.126 120.500 -0.355 0.000 3.267 514 R HA -0.094 4.248 4.340 0.004 0.000 0.254 514 R C 0.708 176.810 176.300 -0.330 0.000 0.993 514 R CA 0.287 55.897 56.100 -0.818 0.000 0.670 514 R CB -2.616 27.223 30.300 -0.767 0.000 1.125 514 R HN 0.358 nan 8.270 nan 0.000 0.434 515 G N -0.424 108.377 108.800 0.001 0.000 2.887 515 G HA2 0.427 4.390 3.960 0.004 0.000 0.277 515 G HA3 0.427 4.390 3.960 0.004 0.000 0.277 515 G C 0.199 175.183 174.900 0.140 0.000 1.346 515 G CA -0.668 44.469 45.100 0.062 0.000 1.058 515 G HN 0.227 nan 8.290 nan 0.000 0.535 516 R N -1.548 118.951 120.500 -0.001 0.000 2.275 516 R HA 0.219 4.561 4.340 0.004 0.000 0.199 516 R C -0.115 175.875 176.300 -0.517 0.000 0.989 516 R CA 0.549 56.514 56.100 -0.225 0.000 1.016 516 R CB -0.068 30.000 30.300 -0.386 0.000 0.918 516 R HN 0.364 nan 8.270 nan 0.000 0.473 517 F N 0.659 120.681 119.950 0.119 0.000 2.576 517 F HA 0.271 4.800 4.527 0.004 0.000 0.365 517 F C -1.021 174.956 175.800 0.295 0.000 1.506 517 F CA -1.155 56.769 58.000 -0.127 0.000 1.113 517 F CB 0.842 39.519 39.000 -0.539 0.000 1.293 517 F HN -0.213 nan 8.300 nan 0.000 0.540 518 D N 1.760 122.487 120.400 0.545 0.000 2.325 518 D HA 0.181 4.823 4.640 0.004 0.000 0.251 518 D C 0.246 176.878 176.300 0.554 0.000 1.196 518 D CA 0.147 54.472 54.000 0.543 0.000 0.866 518 D CB 2.082 43.237 40.800 0.592 0.000 1.101 518 D HN -0.046 nan 8.370 nan 0.000 0.476 519 V N 3.631 123.796 119.914 0.419 0.000 2.585 519 V HA 0.005 4.127 4.120 0.004 0.000 0.296 519 V C 0.907 177.063 176.094 0.103 0.000 1.035 519 V CA -0.200 62.186 62.300 0.143 0.000 1.084 519 V CB 0.334 32.190 31.823 0.055 0.000 0.953 519 V HN 0.338 nan 8.190 nan 0.000 0.483 520 L N 7.895 129.074 121.223 -0.074 0.000 2.439 520 L HA 0.402 4.745 4.340 0.004 0.000 0.261 520 L C -1.847 174.859 176.870 -0.273 0.000 1.153 520 L CA -1.557 53.106 54.840 -0.295 0.000 0.808 520 L CB 0.795 42.745 42.059 -0.181 0.000 1.126 520 L HN 0.475 nan 8.230 nan 0.000 0.460 521 P HA 0.140 nan 4.420 nan 0.000 0.274 521 P C -0.839 176.403 177.300 -0.098 0.000 1.231 521 P CA -0.405 62.522 63.100 -0.288 0.000 0.790 521 P CB 0.734 32.121 31.700 -0.523 0.000 0.951 522 L N 2.170 123.413 121.223 0.034 0.000 2.453 522 L HA 0.137 4.480 4.340 0.004 0.000 0.272 522 L C 0.615 177.568 176.870 0.138 0.000 1.182 522 L CA -0.389 54.525 54.840 0.123 0.000 0.858 522 L CB 0.065 42.242 42.059 0.197 0.000 1.120 522 L HN 0.280 nan 8.230 nan 0.000 0.474 523 L N 5.816 127.154 121.223 0.193 0.000 2.325 523 L HA 0.583 4.925 4.340 0.004 0.000 0.281 523 L C -0.891 176.005 176.870 0.043 0.000 1.004 523 L CA -0.105 54.781 54.840 0.076 0.000 0.823 523 L CB 1.207 43.350 42.059 0.139 0.000 1.236 523 L HN 0.375 nan 8.230 nan 0.000 0.415 524 L N 4.721 125.917 121.223 -0.044 0.000 2.410 524 L HA 0.559 4.901 4.340 0.004 0.000 0.270 524 L C -0.706 176.080 176.870 -0.140 0.000 0.983 524 L CA -0.574 54.258 54.840 -0.013 0.000 0.822 524 L CB 2.204 44.309 42.059 0.076 0.000 1.285 524 L HN 0.611 nan 8.230 nan 0.000 0.409 525 Q N 2.539 122.277 119.800 -0.103 0.000 2.333 525 Q HA 0.750 5.093 4.340 0.004 0.000 0.268 525 Q C -1.359 174.509 176.000 -0.220 0.000 1.007 525 Q CA -0.542 55.169 55.803 -0.152 0.000 0.810 525 Q CB 2.201 30.955 28.738 0.026 0.000 1.264 525 Q HN 0.765 nan 8.270 nan 0.000 0.452 526 A N 4.065 126.674 122.820 -0.352 0.000 2.330 526 A HA 0.365 4.687 4.320 0.004 0.000 0.327 526 A C 0.237 177.279 177.584 -0.902 0.000 1.155 526 A CA -0.404 51.161 52.037 -0.787 0.000 0.803 526 A CB 0.800 19.588 19.000 -0.353 0.000 1.208 526 A HN 1.114 nan 8.150 nan 0.000 0.477 527 N N 0.758 118.461 118.700 -1.663 0.000 2.678 527 N HA -0.285 4.457 4.740 0.004 0.000 0.249 527 N C 1.027 176.407 175.510 -0.217 0.000 1.119 527 N CA 1.676 54.368 53.050 -0.596 0.000 0.718 527 N CB -0.568 37.782 38.487 -0.229 0.000 1.060 527 N HN 2.168 nan 8.380 nan 0.000 0.552 528 G N -1.480 107.176 108.800 -0.240 0.000 2.175 528 G HA2 -0.281 3.682 3.960 0.004 0.000 0.244 528 G HA3 -0.281 3.682 3.960 0.004 0.000 0.244 528 G C 0.067 174.940 174.900 -0.045 0.000 0.982 528 G CA 0.323 45.353 45.100 -0.117 0.000 0.641 528 G HN 0.516 nan 8.290 nan 0.000 0.527 529 N N 1.565 120.205 118.700 -0.099 0.000 2.467 529 N HA 0.318 5.060 4.740 0.004 0.000 0.262 529 N C -0.002 175.445 175.510 -0.105 0.000 1.234 529 N CA -0.229 52.785 53.050 -0.060 0.000 0.952 529 N CB 0.366 38.808 38.487 -0.075 0.000 1.158 529 N HN 0.210 nan 8.380 nan 0.000 0.463 530 D N 1.247 121.594 120.400 -0.089 0.000 2.478 530 D HA 0.063 4.705 4.640 0.004 0.000 0.234 530 D C -1.814 174.251 176.300 -0.392 0.000 1.154 530 D CA -0.192 53.628 54.000 -0.300 0.000 0.874 530 D CB 0.103 40.894 40.800 -0.015 0.000 1.198 530 D HN 0.310 nan 8.370 nan 0.000 0.455 531 P HA 0.241 nan 4.420 nan 0.000 0.278 531 P C -0.871 176.195 177.300 -0.389 0.000 1.258 531 P CA -0.487 62.250 63.100 -0.605 0.000 0.811 531 P CB 1.219 32.188 31.700 -1.219 0.000 1.063 532 E N 0.380 120.403 120.200 -0.296 0.000 2.317 532 E HA 0.494 4.846 4.350 0.004 0.000 0.270 532 E C -0.598 175.695 176.600 -0.512 0.000 0.885 532 E CA -1.001 55.172 56.400 -0.377 0.000 0.760 532 E CB 1.657 31.120 29.700 -0.396 0.000 1.227 532 E HN 0.306 nan 8.360 nan 0.000 0.434 533 L N 1.963 122.794 121.223 -0.653 0.000 2.375 533 L HA 0.506 4.848 4.340 0.004 0.000 0.271 533 L C -0.837 175.452 176.870 -0.969 0.000 1.107 533 L CA -0.153 54.350 54.840 -0.562 0.000 0.806 533 L CB 0.257 42.111 42.059 -0.341 0.000 1.146 533 L HN 0.499 nan 8.230 nan 0.000 0.447 534 F N 0.240 120.005 119.950 -0.310 0.000 2.650 534 F HA 0.261 4.791 4.527 0.004 0.000 0.310 534 F C -0.305 175.313 175.800 -0.303 0.000 1.112 534 F CA -0.680 57.017 58.000 -0.503 0.000 0.986 534 F CB 1.677 40.095 39.000 -0.971 0.000 1.285 534 F HN 0.326 nan 8.300 nan 0.000 0.440 535 Q N 3.471 123.250 119.800 -0.034 0.000 2.296 535 Q HA 0.506 4.849 4.340 0.004 0.000 0.257 535 Q C -0.578 175.580 176.000 0.263 0.000 0.942 535 Q CA -0.586 55.285 55.803 0.113 0.000 0.939 535 Q CB 1.079 29.900 28.738 0.138 0.000 1.198 535 Q HN 0.671 nan 8.270 nan 0.000 0.429 536 I N 6.740 127.481 120.570 0.284 0.000 2.683 536 I HA 0.011 4.183 4.170 0.004 0.000 0.286 536 I C -1.937 174.310 176.117 0.216 0.000 1.175 536 I CA -1.567 59.913 61.300 0.300 0.000 1.429 536 I CB 0.221 38.307 38.000 0.142 0.000 1.371 536 I HN 0.426 nan 8.210 nan 0.000 0.569 537 P HA 0.030 nan 4.420 nan 0.000 0.263 537 P C -2.012 175.347 177.300 0.099 0.000 1.195 537 P CA -0.861 62.325 63.100 0.143 0.000 0.762 537 P CB 0.137 31.901 31.700 0.107 0.000 0.799 538 P HA -0.232 nan 4.420 nan 0.000 0.216 538 P C 1.393 178.731 177.300 0.064 0.000 1.153 538 P CA 1.476 64.627 63.100 0.085 0.000 0.858 538 P CB -0.232 31.521 31.700 0.088 0.000 0.789 539 E N -0.566 119.668 120.200 0.056 0.000 2.401 539 E HA -0.147 4.205 4.350 0.004 0.000 0.199 539 E C 1.435 178.053 176.600 0.031 0.000 1.023 539 E CA 1.020 57.443 56.400 0.040 0.000 0.859 539 E CB -0.913 28.807 29.700 0.034 0.000 0.780 539 E HN 0.214 nan 8.360 nan 0.000 0.523 540 L N 0.910 122.153 121.223 0.033 0.000 2.446 540 L HA 0.083 4.425 4.340 0.004 0.000 0.219 540 L C 0.658 177.542 176.870 0.022 0.000 1.116 540 L CA 0.425 55.277 54.840 0.021 0.000 0.844 540 L CB 0.425 42.489 42.059 0.009 0.000 0.970 540 L HN -0.106 nan 8.230 nan 0.000 0.457 541 V N 1.626 121.558 119.914 0.030 0.000 2.304 541 V HA 0.171 4.294 4.120 0.004 0.000 0.262 541 V C 0.076 176.195 176.094 0.042 0.000 1.061 541 V CA -0.797 61.519 62.300 0.026 0.000 0.872 541 V CB 0.911 32.746 31.823 0.021 0.000 1.077 541 V HN -0.005 nan 8.190 nan 0.000 0.480 542 L N 5.688 126.938 121.223 0.044 0.000 2.410 542 L HA 0.432 4.774 4.340 0.004 0.000 0.273 542 L C 0.159 177.060 176.870 0.052 0.000 1.152 542 L CA 0.856 55.716 54.840 0.033 0.000 0.855 542 L CB 0.399 42.471 42.059 0.022 0.000 1.129 542 L HN 0.670 nan 8.230 nan 0.000 0.463 543 E N 3.107 123.319 120.200 0.020 0.000 2.367 543 E HA 0.572 4.924 4.350 0.004 0.000 0.273 543 E C -1.601 174.959 176.600 -0.067 0.000 0.903 543 E CA -0.933 55.485 56.400 0.030 0.000 0.764 543 E CB 2.521 32.275 29.700 0.091 0.000 1.252 543 E HN 0.350 nan 8.360 nan 0.000 0.446 544 V N 3.102 122.951 119.914 -0.108 0.000 2.407 544 V HA 0.335 4.458 4.120 0.004 0.000 0.291 544 V C -2.361 173.705 176.094 -0.047 0.000 1.018 544 V CA -1.961 60.227 62.300 -0.187 0.000 0.842 544 V CB 1.457 32.962 31.823 -0.529 0.000 0.996 544 V HN 0.530 nan 8.190 nan 0.000 0.426 545 P HA 0.272 nan 4.420 nan 0.000 0.276 545 P C -0.806 176.535 177.300 0.069 0.000 1.230 545 P CA -0.171 62.934 63.100 0.007 0.000 0.776 545 P CB 0.836 32.541 31.700 0.008 0.000 0.888 546 I N 4.528 125.174 120.570 0.128 0.000 2.304 546 I HA 0.299 4.471 4.170 0.004 0.000 0.291 546 I C 1.159 177.477 176.117 0.336 0.000 1.018 546 I CA -0.341 61.110 61.300 0.251 0.000 1.260 546 I CB 0.212 38.427 38.000 0.358 0.000 1.390 546 I HN 0.442 nan 8.210 nan 0.000 0.475 547 R N 5.506 126.168 120.500 0.270 0.000 2.912 547 R HA 0.539 4.882 4.340 0.004 0.000 0.262 547 R C -1.133 175.198 176.300 0.051 0.000 1.057 547 R CA -0.672 55.596 56.100 0.280 0.000 0.981 547 R CB 1.998 32.429 30.300 0.219 0.000 1.201 547 R HN 0.552 nan 8.270 nan 0.000 0.484 548 H N 0.967 119.903 119.070 -0.224 0.000 2.495 548 H HA 0.319 4.877 4.556 0.004 0.000 0.348 548 H C -1.868 173.133 175.328 -0.544 0.000 1.113 548 H CA -2.063 53.651 56.048 -0.556 0.000 1.195 548 H CB 2.480 31.741 29.762 -0.836 0.000 1.521 548 H HN 0.267 nan 8.280 nan 0.000 0.509 549 P HA -0.073 nan 4.420 nan 0.000 0.221 549 P C 0.267 177.288 177.300 -0.465 0.000 1.145 549 P CA 1.418 63.853 63.100 -1.109 0.000 0.795 549 P CB 0.544 31.464 31.700 -1.301 0.000 0.775 550 K N -2.921 117.330 120.400 -0.248 0.000 2.511 550 K HA 0.173 4.495 4.320 0.004 0.000 0.209 550 K C -0.054 176.498 176.600 -0.079 0.000 1.301 550 K CA -0.086 56.090 56.287 -0.185 0.000 0.967 550 K CB 0.381 32.725 32.500 -0.261 0.000 1.109 550 K HN -0.032 nan 8.250 nan 0.000 0.561 551 F N 2.691 122.538 119.950 -0.172 0.000 2.375 551 F HA 0.151 4.680 4.527 0.004 0.000 0.362 551 F C 1.128 176.647 175.800 -0.468 0.000 1.129 551 F CA -1.560 56.109 58.000 -0.551 0.000 1.154 551 F CB 0.748 39.010 39.000 -1.230 0.000 1.205 551 F HN -0.068 nan 8.300 nan 0.000 0.513 552 D N 3.278 123.644 120.400 -0.056 0.000 2.348 552 D HA -0.120 4.522 4.640 0.004 0.000 0.216 552 D C 1.871 178.218 176.300 0.079 0.000 0.970 552 D CA 0.746 54.767 54.000 0.034 0.000 0.889 552 D CB 0.077 40.940 40.800 0.104 0.000 0.912 552 D HN 0.649 nan 8.370 nan 0.000 0.524 553 W N -0.963 120.443 121.300 0.176 0.000 3.003 553 W HA 0.064 4.726 4.660 0.004 0.000 0.257 553 W C 1.358 177.954 176.519 0.129 0.000 1.308 553 W CA -0.496 56.910 57.345 0.103 0.000 1.529 553 W CB -1.322 28.152 29.460 0.023 0.000 1.115 553 W HN -0.136 nan 8.180 nan 0.000 0.659 554 F N 4.025 123.768 119.950 -0.345 0.000 2.126 554 F HA -0.241 4.288 4.527 0.004 0.000 0.299 554 F C 2.715 178.522 175.800 0.010 0.000 1.096 554 F CA 3.084 60.933 58.000 -0.252 0.000 1.255 554 F CB -0.164 38.623 39.000 -0.354 0.000 0.997 554 F HN -0.187 nan 8.300 nan 0.000 0.479 555 K N -0.462 120.078 120.400 0.233 0.000 2.097 555 K HA -0.187 4.136 4.320 0.004 0.000 0.206 555 K C 1.271 177.932 176.600 0.101 0.000 1.049 555 K CA 1.830 58.221 56.287 0.173 0.000 0.933 555 K CB -0.837 31.753 32.500 0.150 0.000 0.717 555 K HN 0.172 nan 8.250 nan 0.000 0.442 556 D N 1.556 122.027 120.400 0.119 0.000 2.384 556 D HA -0.078 4.565 4.640 0.004 0.000 0.222 556 D C 1.775 178.112 176.300 0.062 0.000 0.976 556 D CA 0.614 54.674 54.000 0.101 0.000 0.915 556 D CB -0.121 40.761 40.800 0.137 0.000 0.896 556 D HN 0.278 nan 8.370 nan 0.000 0.523 557 L N -0.251 120.975 121.223 0.004 0.000 2.549 557 L HA -0.004 4.338 4.340 0.004 0.000 0.229 557 L C 1.645 178.502 176.870 -0.022 0.000 1.158 557 L CA 0.563 55.362 54.840 -0.068 0.000 0.842 557 L CB -0.457 41.433 42.059 -0.282 0.000 0.952 557 L HN 0.122 nan 8.230 nan 0.000 0.452 558 G N 0.433 109.246 108.800 0.022 0.000 2.153 558 G HA2 -0.294 3.668 3.960 0.004 0.000 0.252 558 G HA3 -0.294 3.668 3.960 0.004 0.000 0.252 558 G C 0.155 175.119 174.900 0.106 0.000 0.994 558 G CA -0.013 45.138 45.100 0.084 0.000 0.698 558 G HN 0.271 nan 8.290 nan 0.000 0.521 559 L N 0.296 121.507 121.223 -0.020 0.000 2.350 559 L HA 0.672 5.014 4.340 0.004 0.000 0.275 559 L C 0.778 177.503 176.870 -0.243 0.000 1.099 559 L CA -0.458 54.290 54.840 -0.154 0.000 0.808 559 L CB 1.252 43.157 42.059 -0.257 0.000 1.149 559 L HN 0.403 nan 8.230 nan 0.000 0.442 560 K N 1.813 121.849 120.400 -0.608 0.000 2.509 560 K HA 0.496 4.818 4.320 0.004 0.000 0.266 560 K C -1.837 174.740 176.600 -0.037 0.000 0.987 560 K CA -0.938 55.184 56.287 -0.274 0.000 0.868 560 K CB 2.683 35.000 32.500 -0.305 0.000 1.421 560 K HN 0.589 nan 8.250 nan 0.000 0.444 561 W N 1.867 123.150 121.300 -0.029 0.000 3.029 561 W HA 0.367 5.030 4.660 0.004 0.000 0.339 561 W C -1.149 175.485 176.519 0.192 0.000 1.198 561 W CA -0.925 56.487 57.345 0.111 0.000 1.148 561 W CB 1.812 31.253 29.460 -0.031 0.000 1.451 561 W HN 0.688 nan 8.180 nan 0.000 0.564 562 Y N 0.128 120.360 120.300 -0.113 0.000 2.307 562 Y HA 0.553 5.105 4.550 0.004 0.000 0.324 562 Y C 0.934 177.033 175.900 0.330 0.000 1.238 562 Y CA -0.179 57.913 58.100 -0.014 0.000 1.280 562 Y CB 0.370 38.669 38.460 -0.268 0.000 1.248 562 Y HN 0.443 nan 8.280 nan 0.000 0.508 563 G N 1.570 110.606 108.800 0.394 0.000 2.623 563 G HA2 0.036 3.998 3.960 0.004 0.000 0.214 563 G HA3 0.036 3.998 3.960 0.004 0.000 0.214 563 G C -0.381 174.860 174.900 0.568 0.000 1.138 563 G CA 0.033 45.430 45.100 0.496 0.000 0.794 563 G HN 0.564 nan 8.290 nan 0.000 0.535 564 L N 2.338 123.846 121.223 0.475 0.000 2.295 564 L HA 0.524 4.866 4.340 0.004 0.000 0.281 564 L C -2.456 174.544 176.870 0.218 0.000 1.018 564 L CA -2.521 52.486 54.840 0.279 0.000 0.841 564 L CB 2.012 44.172 42.059 0.167 0.000 1.218 564 L HN -0.200 nan 8.230 nan 0.000 0.424 565 P HA 0.460 nan 4.420 nan 0.000 0.292 565 P C -1.530 175.664 177.300 -0.175 0.000 1.287 565 P CA -0.468 62.525 63.100 -0.179 0.000 0.800 565 P CB 1.763 33.015 31.700 -0.747 0.000 0.945 566 A N 3.685 126.383 122.820 -0.203 0.000 2.611 566 A HA 0.385 4.707 4.320 0.004 0.000 0.282 566 A C -0.676 176.644 177.584 -0.441 0.000 1.114 566 A CA -0.566 51.278 52.037 -0.323 0.000 0.800 566 A CB 0.758 19.587 19.000 -0.285 0.000 1.325 566 A HN 0.274 nan 8.150 nan 0.000 0.411 567 V N 2.923 122.405 119.914 -0.720 0.000 2.508 567 V HA 0.294 4.416 4.120 0.004 0.000 0.281 567 V C 1.253 176.888 176.094 -0.764 0.000 1.041 567 V CA 1.152 62.992 62.300 -0.766 0.000 1.016 567 V CB 1.212 32.463 31.823 -0.953 0.000 0.984 567 V HN 1.133 nan 8.190 nan 0.000 0.478 568 S N 1.946 117.405 115.700 -0.402 0.000 2.701 568 S HA 0.068 4.541 4.470 0.004 0.000 0.242 568 S C 0.772 175.305 174.600 -0.113 0.000 1.025 568 S CA -0.083 57.970 58.200 -0.245 0.000 1.016 568 S CB -0.120 62.973 63.200 -0.177 0.000 0.977 568 S HN 0.815 nan 8.310 nan 0.000 0.546 569 N N 0.963 119.600 118.700 -0.105 0.000 2.203 569 N HA 0.328 5.071 4.740 0.004 0.000 0.207 569 N C -0.023 175.503 175.510 0.027 0.000 1.130 569 N CA -0.281 52.748 53.050 -0.034 0.000 0.861 569 N CB -0.200 38.263 38.487 -0.039 0.000 1.005 569 N HN 0.378 nan 8.380 nan 0.000 0.507 570 M N 0.209 119.846 119.600 0.061 0.000 2.706 570 M HA 0.433 4.915 4.480 0.004 0.000 0.304 570 M C -0.760 175.652 176.300 0.188 0.000 1.217 570 M CA -1.030 54.342 55.300 0.121 0.000 0.922 570 M CB 2.239 34.920 32.600 0.135 0.000 1.637 570 M HN 0.010 nan 8.290 nan 0.000 0.492 571 L N 1.788 123.122 121.223 0.185 0.000 2.346 571 L HA 0.600 4.942 4.340 0.004 0.000 0.276 571 L C -1.647 175.357 176.870 0.223 0.000 1.006 571 L CA -1.014 53.937 54.840 0.185 0.000 0.817 571 L CB 1.591 43.709 42.059 0.098 0.000 1.272 571 L HN 0.569 nan 8.230 nan 0.000 0.421 572 L N 4.532 125.895 121.223 0.232 0.000 2.280 572 L HA 0.462 4.804 4.340 0.004 0.000 0.287 572 L C -0.502 176.422 176.870 0.089 0.000 1.023 572 L CA 0.134 55.016 54.840 0.071 0.000 0.819 572 L CB 1.338 43.448 42.059 0.085 0.000 1.212 572 L HN 0.712 nan 8.230 nan 0.000 0.420 573 E N 5.707 125.870 120.200 -0.062 0.000 2.156 573 E HA 0.571 4.924 4.350 0.004 0.000 0.279 573 E C -1.425 175.111 176.600 -0.107 0.000 0.965 573 E CA -0.484 55.893 56.400 -0.038 0.000 0.789 573 E CB 0.965 30.632 29.700 -0.056 0.000 1.098 573 E HN 0.722 nan 8.360 nan 0.000 0.397 574 I N 3.614 124.128 120.570 -0.093 0.000 2.534 574 I HA 0.311 4.483 4.170 0.004 0.000 0.288 574 I C 0.739 176.633 176.117 -0.372 0.000 1.077 574 I CA -0.779 60.330 61.300 -0.319 0.000 1.051 574 I CB 2.090 39.846 38.000 -0.407 0.000 1.234 574 I HN 0.883 nan 8.210 nan 0.000 0.425 575 G N 4.081 112.631 108.800 -0.415 0.000 2.337 575 G HA2 -0.130 3.833 3.960 0.004 0.000 0.290 575 G HA3 -0.130 3.833 3.960 0.004 0.000 0.290 575 G C 1.023 175.968 174.900 0.074 0.000 1.003 575 G CA 0.926 45.977 45.100 -0.081 0.000 0.825 575 G HN 1.619 nan 8.290 nan 0.000 0.509 576 G N -2.128 106.672 108.800 -0.000 0.000 2.234 576 G HA2 -0.198 3.764 3.960 0.004 0.000 0.235 576 G HA3 -0.198 3.764 3.960 0.004 0.000 0.235 576 G C 0.483 175.360 174.900 -0.039 0.000 0.997 576 G CA 0.286 45.400 45.100 0.023 0.000 0.623 576 G HN 1.246 nan 8.290 nan 0.000 0.514 577 L N 0.975 122.126 121.223 -0.119 0.000 2.395 577 L HA 0.589 4.932 4.340 0.004 0.000 0.269 577 L C 0.333 177.036 176.870 -0.279 0.000 1.133 577 L CA -0.353 54.320 54.840 -0.279 0.000 0.812 577 L CB 0.850 42.642 42.059 -0.446 0.000 1.125 577 L HN 0.183 nan 8.230 nan 0.000 0.452 578 E N 2.359 122.323 120.200 -0.394 0.000 2.165 578 E HA 0.375 4.727 4.350 0.004 0.000 0.266 578 E C -1.500 174.841 176.600 -0.432 0.000 0.889 578 E CA -0.394 55.852 56.400 -0.258 0.000 0.756 578 E CB 1.587 31.209 29.700 -0.130 0.000 1.131 578 E HN 0.271 nan 8.360 nan 0.000 0.411 579 F N 1.882 121.819 119.950 -0.023 0.000 2.293 579 F HA 0.106 4.636 4.527 0.004 0.000 0.370 579 F C 1.414 177.258 175.800 0.074 0.000 1.090 579 F CA -0.554 57.457 58.000 0.018 0.000 1.133 579 F CB 1.172 40.168 39.000 -0.007 0.000 1.360 579 F HN 0.417 nan 8.300 nan 0.000 0.489 580 S N 1.089 116.906 115.700 0.194 0.000 2.555 580 S HA 0.287 4.760 4.470 0.004 0.000 0.230 580 S C 0.739 175.468 174.600 0.215 0.000 0.978 580 S CA 0.215 58.516 58.200 0.169 0.000 0.934 580 S CB 0.025 63.296 63.200 0.118 0.000 0.766 580 S HN 0.496 nan 8.310 nan 0.000 0.533 581 A N 0.889 123.891 122.820 0.304 0.000 2.410 581 A HA 0.597 4.919 4.320 0.004 0.000 0.289 581 A C -0.080 177.741 177.584 0.394 0.000 1.200 581 A CA -0.647 51.603 52.037 0.355 0.000 0.751 581 A CB 0.341 19.603 19.000 0.436 0.000 1.161 581 A HN 0.994 nan 8.150 nan 0.000 0.459 582 C N 0.327 119.802 119.300 0.292 0.000 3.177 582 C HA 0.414 4.876 4.460 0.004 0.000 0.264 582 C C -2.717 172.402 174.990 0.215 0.000 2.151 582 C CA -1.668 57.488 59.018 0.230 0.000 1.254 582 C CB -0.643 27.260 27.740 0.272 0.000 2.264 582 C HN 0.562 nan 8.230 nan 0.000 0.571 583 P HA 0.172 nan 4.420 nan 0.000 0.263 583 P C -0.544 176.749 177.300 -0.011 0.000 1.168 583 P CA 1.298 64.332 63.100 -0.110 0.000 0.759 583 P CB 0.190 31.810 31.700 -0.134 0.000 0.782 584 F N -0.625 119.237 119.950 -0.145 0.000 2.613 584 F HA 0.758 5.287 4.527 0.004 0.000 0.310 584 F C -0.690 175.010 175.800 -0.166 0.000 1.085 584 F CA -1.204 56.718 58.000 -0.131 0.000 0.945 584 F CB 1.586 40.371 39.000 -0.358 0.000 1.298 584 F HN 0.381 nan 8.300 nan 0.000 0.455 585 S N 0.147 115.886 115.700 0.065 0.000 2.541 585 S HA 0.931 5.403 4.470 0.004 0.000 0.271 585 S C -0.718 173.843 174.600 -0.065 0.000 1.133 585 S CA -0.142 58.047 58.200 -0.017 0.000 0.876 585 S CB 1.529 64.807 63.200 0.129 0.000 1.105 585 S HN 1.458 nan 8.310 nan 0.000 0.470 586 G N 0.415 109.134 108.800 -0.134 0.000 3.324 586 G HA2 0.754 4.716 3.960 0.004 0.000 0.188 586 G HA3 0.754 4.716 3.960 0.004 0.000 0.188 586 G C -1.195 173.732 174.900 0.045 0.000 1.384 586 G CA -0.168 44.801 45.100 -0.218 0.000 0.841 586 G HN 1.123 nan 8.290 nan 0.000 0.758 587 W N -1.919 119.385 121.300 0.007 0.000 3.003 587 W HA 0.795 5.457 4.660 0.004 0.000 0.362 587 W C -1.790 174.731 176.519 0.003 0.000 1.213 587 W CA -2.102 55.255 57.345 0.020 0.000 1.157 587 W CB 0.531 30.057 29.460 0.109 0.000 1.493 587 W HN 0.391 nan 8.180 nan 0.000 0.589 588 Y N 2.156 122.689 120.300 0.389 0.000 2.310 588 Y HA 0.427 4.979 4.550 0.004 0.000 0.326 588 Y C 0.773 176.758 175.900 0.141 0.000 1.151 588 Y CA -1.175 57.013 58.100 0.146 0.000 1.195 588 Y CB 1.804 40.254 38.460 -0.016 0.000 1.210 588 Y HN 0.330 nan 8.280 nan 0.000 0.483 589 M N 2.393 122.153 119.600 0.265 0.000 2.216 589 M HA 0.284 4.766 4.480 0.004 0.000 0.356 589 M C 1.167 177.468 176.300 0.002 0.000 1.205 589 M CA 0.185 55.567 55.300 0.136 0.000 1.122 589 M CB 1.117 33.777 32.600 0.101 0.000 1.571 589 M HN 0.927 nan 8.290 nan 0.000 0.464 590 G N 1.295 110.056 108.800 -0.065 0.000 2.469 590 G HA2 -0.263 3.699 3.960 0.004 0.000 0.220 590 G HA3 -0.263 3.699 3.960 0.004 0.000 0.220 590 G C 1.159 175.916 174.900 -0.238 0.000 1.136 590 G CA 1.565 46.541 45.100 -0.207 0.000 0.759 590 G HN 0.880 nan 8.290 nan 0.000 0.562 591 T N -0.587 113.873 114.554 -0.156 0.000 2.915 591 T HA -0.031 4.321 4.350 0.004 0.000 0.269 591 T C 1.915 176.470 174.700 -0.242 0.000 1.071 591 T CA 1.485 63.455 62.100 -0.218 0.000 1.132 591 T CB -0.300 68.412 68.868 -0.259 0.000 0.878 591 T HN 0.524 nan 8.240 nan 0.000 0.479 592 E N 1.140 121.221 120.200 -0.198 0.000 2.086 592 E HA -0.142 4.210 4.350 0.004 0.000 0.200 592 E C 2.045 178.400 176.600 -0.409 0.000 1.012 592 E CA 1.724 58.013 56.400 -0.186 0.000 0.812 592 E CB -0.440 29.281 29.700 0.035 0.000 0.743 592 E HN 0.602 nan 8.360 nan 0.000 0.453 593 I N 0.078 120.230 120.570 -0.697 0.000 2.385 593 I HA -0.050 4.123 4.170 0.004 0.000 0.244 593 I C 2.593 178.169 176.117 -0.901 0.000 1.089 593 I CA 0.966 61.578 61.300 -1.148 0.000 1.410 593 I CB -0.411 36.703 38.000 -1.476 0.000 1.117 593 I HN 0.097 nan 8.210 nan 0.000 0.429 594 G N 0.316 108.798 108.800 -0.531 0.000 2.443 594 G HA2 -0.088 3.874 3.960 0.004 0.000 0.219 594 G HA3 -0.088 3.874 3.960 0.004 0.000 0.219 594 G C 1.550 176.392 174.900 -0.096 0.000 1.131 594 G CA 0.875 45.860 45.100 -0.193 0.000 0.775 594 G HN 0.226 nan 8.290 nan 0.000 0.547 595 V N 0.041 119.852 119.914 -0.173 0.000 2.490 595 V HA 0.100 4.223 4.120 0.004 0.000 0.238 595 V C 2.715 178.744 176.094 -0.108 0.000 1.056 595 V CA 0.803 63.031 62.300 -0.121 0.000 1.075 595 V CB -0.179 31.544 31.823 -0.166 0.000 0.746 595 V HN 0.110 nan 8.190 nan 0.000 0.479 596 R N 0.666 121.070 120.500 -0.160 0.000 2.052 596 R HA 0.007 4.350 4.340 0.004 0.000 0.224 596 R C 1.950 178.201 176.300 -0.082 0.000 1.149 596 R CA 1.404 57.436 56.100 -0.114 0.000 0.962 596 R CB -1.048 29.178 30.300 -0.124 0.000 0.856 596 R HN 0.459 nan 8.270 nan 0.000 0.433 597 D N 0.326 120.596 120.400 -0.216 0.000 2.117 597 D HA -0.145 4.497 4.640 0.004 0.000 0.197 597 D C 2.026 178.333 176.300 0.010 0.000 0.987 597 D CA 1.320 55.200 54.000 -0.200 0.000 0.829 597 D CB -0.326 40.042 40.800 -0.721 0.000 0.961 597 D HN 0.358 nan 8.370 nan 0.000 0.460 598 Y N -0.517 119.709 120.300 -0.123 0.000 2.420 598 Y HA -0.006 4.546 4.550 0.004 0.000 0.292 598 Y C 2.205 178.156 175.900 0.086 0.000 1.119 598 Y CA 0.135 58.239 58.100 0.007 0.000 1.229 598 Y CB 0.398 38.824 38.460 -0.057 0.000 1.026 598 Y HN 0.028 nan 8.280 nan 0.000 0.554 599 C N -1.225 118.186 119.300 0.185 0.000 3.364 599 C HA 0.161 4.623 4.460 0.004 0.000 0.340 599 C C 0.259 175.296 174.990 0.079 0.000 1.336 599 C CA -0.698 58.395 59.018 0.126 0.000 1.778 599 C CB -0.479 27.310 27.740 0.081 0.000 2.398 599 C HN 0.233 nan 8.230 nan 0.000 0.667 600 D N 1.639 122.076 120.400 0.061 0.000 2.506 600 D HA -0.033 4.609 4.640 0.004 0.000 0.234 600 D C 0.828 177.167 176.300 0.065 0.000 1.143 600 D CA 0.681 54.707 54.000 0.043 0.000 0.871 600 D CB 0.335 41.158 40.800 0.038 0.000 1.190 600 D HN 0.414 nan 8.370 nan 0.000 0.459 601 N N -0.088 118.640 118.700 0.046 0.000 2.223 601 N HA -0.117 4.626 4.740 0.004 0.000 0.185 601 N C 0.889 176.429 175.510 0.050 0.000 1.016 601 N CA 0.573 53.654 53.050 0.051 0.000 0.863 601 N CB 0.140 38.649 38.487 0.037 0.000 0.983 601 N HN 0.118 nan 8.380 nan 0.000 0.429 602 S N -0.025 115.701 115.700 0.045 0.000 2.671 602 S HA 0.197 4.669 4.470 0.004 0.000 0.220 602 S C 0.658 175.287 174.600 0.048 0.000 0.951 602 S CA 0.064 58.288 58.200 0.041 0.000 0.932 602 S CB 0.203 63.426 63.200 0.037 0.000 0.777 602 S HN 0.202 nan 8.310 nan 0.000 0.508 603 R N -0.325 120.220 120.500 0.074 0.000 3.006 603 R HA 0.363 4.705 4.340 0.004 0.000 0.150 603 R C 0.652 177.011 176.300 0.098 0.000 1.285 603 R CA -0.518 55.647 56.100 0.109 0.000 0.813 603 R CB -0.900 29.516 30.300 0.194 0.000 1.582 603 R HN 0.166 nan 8.270 nan 0.000 0.441 604 Y N 1.485 121.908 120.300 0.205 0.000 2.509 604 Y HA 0.003 4.556 4.550 0.004 0.000 0.293 604 Y C 0.657 176.638 175.900 0.135 0.000 1.133 604 Y CA 1.060 59.279 58.100 0.199 0.000 1.283 604 Y CB -0.198 38.450 38.460 0.314 0.000 1.001 604 Y HN 0.546 nan 8.280 nan 0.000 0.555 605 N N 0.983 119.840 118.700 0.262 0.000 2.696 605 N HA -0.209 4.533 4.740 0.004 0.000 0.256 605 N C 0.466 176.072 175.510 0.159 0.000 1.031 605 N CA 0.395 53.548 53.050 0.171 0.000 0.730 605 N CB -0.989 37.568 38.487 0.116 0.000 0.894 605 N HN 0.621 nan 8.380 nan 0.000 0.544 606 I N -2.695 117.974 120.570 0.164 0.000 3.860 606 I HA 0.054 4.226 4.170 0.004 0.000 0.319 606 I C 1.901 178.096 176.117 0.129 0.000 1.279 606 I CA -0.361 61.006 61.300 0.111 0.000 1.220 606 I CB -0.079 37.937 38.000 0.027 0.000 1.027 606 I HN 0.193 nan 8.210 nan 0.000 0.428 607 L N 1.399 122.723 121.223 0.169 0.000 2.021 607 L HA -0.232 4.111 4.340 0.004 0.000 0.215 607 L C 2.749 179.806 176.870 0.311 0.000 1.074 607 L CA 1.923 56.902 54.840 0.232 0.000 0.760 607 L CB -0.560 41.617 42.059 0.198 0.000 0.889 607 L HN 0.388 nan 8.230 nan 0.000 0.433 608 E N -0.487 119.871 120.200 0.263 0.000 2.031 608 E HA -0.281 4.071 4.350 0.004 0.000 0.193 608 E C 2.091 178.714 176.600 0.037 0.000 0.994 608 E CA 1.393 57.890 56.400 0.163 0.000 0.800 608 E CB -0.091 29.669 29.700 0.100 0.000 0.752 608 E HN 0.458 nan 8.360 nan 0.000 0.447 609 E N 0.701 120.921 120.200 0.033 0.000 2.150 609 E HA -0.137 4.216 4.350 0.004 0.000 0.193 609 E C 2.113 178.692 176.600 -0.035 0.000 0.985 609 E CA 0.712 57.096 56.400 -0.026 0.000 0.814 609 E CB 0.272 29.959 29.700 -0.021 0.000 0.752 609 E HN 0.047 nan 8.360 nan 0.000 0.466 610 V N 1.183 121.129 119.914 0.054 0.000 2.427 610 V HA -0.207 3.915 4.120 0.004 0.000 0.248 610 V C 2.482 178.632 176.094 0.094 0.000 1.051 610 V CA 1.581 63.968 62.300 0.145 0.000 1.048 610 V CB -0.676 31.294 31.823 0.246 0.000 0.666 610 V HN 0.348 nan 8.190 nan 0.000 0.456 611 A N -0.077 122.800 122.820 0.095 0.000 1.873 611 A HA -0.180 4.143 4.320 0.004 0.000 0.215 611 A C 2.313 179.804 177.584 -0.156 0.000 1.186 611 A CA 1.641 53.704 52.037 0.044 0.000 0.616 611 A CB -0.401 18.632 19.000 0.055 0.000 0.823 611 A HN 0.468 nan 8.150 nan 0.000 0.442 612 K N -0.102 120.173 120.400 -0.208 0.000 2.001 612 K HA -0.194 4.129 4.320 0.004 0.000 0.214 612 K C 1.968 178.352 176.600 -0.360 0.000 1.050 612 K CA 1.612 57.740 56.287 -0.264 0.000 0.934 612 K CB -0.323 32.042 32.500 -0.224 0.000 0.718 612 K HN 0.252 nan 8.250 nan 0.000 0.443 613 K N 0.651 120.756 120.400 -0.492 0.000 2.113 613 K HA -0.113 4.209 4.320 0.004 0.000 0.208 613 K C 1.960 177.911 176.600 -1.081 0.000 1.047 613 K CA 1.445 57.148 56.287 -0.974 0.000 0.928 613 K CB -0.279 31.294 32.500 -1.544 0.000 0.716 613 K HN 0.341 nan 8.250 nan 0.000 0.446 614 M N 0.584 119.819 119.600 -0.608 0.000 2.618 614 M HA -0.017 4.465 4.480 0.004 0.000 0.240 614 M C -0.282 175.868 176.300 -0.250 0.000 1.123 614 M CA 0.053 55.148 55.300 -0.341 0.000 1.060 614 M CB -0.455 32.104 32.600 -0.068 0.000 1.535 614 M HN -0.015 nan 8.290 nan 0.000 0.507 615 D N 2.516 122.745 120.400 -0.285 0.000 2.886 615 D HA -0.167 4.476 4.640 0.004 0.000 0.221 615 D C -0.942 175.275 176.300 -0.139 0.000 1.227 615 D CA 0.540 54.413 54.000 -0.211 0.000 0.746 615 D CB -0.533 40.152 40.800 -0.191 0.000 0.935 615 D HN 0.330 nan 8.370 nan 0.000 0.399 616 L N 0.800 121.947 121.223 -0.127 0.000 2.399 616 L HA 0.315 4.658 4.340 0.004 0.000 0.265 616 L C 1.001 177.796 176.870 -0.125 0.000 1.089 616 L CA -0.943 53.863 54.840 -0.056 0.000 0.802 616 L CB 0.717 42.813 42.059 0.061 0.000 1.180 616 L HN 0.111 nan 8.230 nan 0.000 0.454 617 D N 1.906 122.273 120.400 -0.055 0.000 2.349 617 D HA 0.051 4.693 4.640 0.004 0.000 0.266 617 D C 0.364 176.553 176.300 -0.185 0.000 1.293 617 D CA 0.534 54.486 54.000 -0.080 0.000 0.926 617 D CB 0.807 41.611 40.800 0.007 0.000 1.090 617 D HN 0.376 nan 8.370 nan 0.000 0.502 618 M N 2.847 122.192 119.600 -0.426 0.000 2.333 618 M HA 0.133 4.616 4.480 0.004 0.000 0.257 618 M C 1.632 177.700 176.300 -0.387 0.000 1.078 618 M CA -0.116 54.604 55.300 -0.967 0.000 1.005 618 M CB 0.598 32.507 32.600 -1.151 0.000 1.444 618 M HN 0.187 nan 8.290 nan 0.000 0.496 619 R N 1.550 121.956 120.500 -0.156 0.000 2.189 619 R HA -0.009 4.334 4.340 0.004 0.000 0.218 619 R C 0.104 176.439 176.300 0.058 0.000 1.074 619 R CA 0.814 56.888 56.100 -0.043 0.000 0.991 619 R CB 0.011 30.286 30.300 -0.042 0.000 0.883 619 R HN 0.296 nan 8.270 nan 0.000 0.457 620 K N -0.473 120.005 120.400 0.130 0.000 2.535 620 K HA 0.205 4.527 4.320 0.004 0.000 0.250 620 K C 0.393 177.152 176.600 0.266 0.000 0.948 620 K CA -0.425 55.962 56.287 0.167 0.000 0.796 620 K CB 1.873 34.433 32.500 0.099 0.000 1.216 620 K HN -0.147 nan 8.250 nan 0.000 0.432 621 T N -1.146 113.540 114.554 0.219 0.000 2.778 621 T HA -0.238 4.114 4.350 0.004 0.000 0.269 621 T C 1.658 176.383 174.700 0.042 0.000 1.050 621 T CA 1.909 64.072 62.100 0.106 0.000 1.137 621 T CB -0.588 68.294 68.868 0.024 0.000 0.860 621 T HN 0.654 nan 8.240 nan 0.000 0.468 622 S N 1.597 117.337 115.700 0.068 0.000 2.603 622 S HA 0.008 4.480 4.470 0.004 0.000 0.229 622 S C 2.023 176.664 174.600 0.069 0.000 0.972 622 S CA 0.590 58.817 58.200 0.045 0.000 0.935 622 S CB -0.758 62.467 63.200 0.040 0.000 0.769 622 S HN 0.806 nan 8.310 nan 0.000 0.536 623 S N 1.691 117.469 115.700 0.129 0.000 2.527 623 S HA 0.216 4.688 4.470 0.004 0.000 0.222 623 S C 1.033 175.706 174.600 0.121 0.000 0.985 623 S CA 0.172 58.462 58.200 0.150 0.000 0.921 623 S CB -0.898 62.439 63.200 0.229 0.000 0.772 623 S HN 0.576 nan 8.310 nan 0.000 0.529 624 L N 0.725 121.971 121.223 0.039 0.000 4.040 624 L HA -0.184 4.158 4.340 0.004 0.000 0.410 624 L C 1.716 178.576 176.870 -0.016 0.000 1.187 624 L CA 0.864 55.673 54.840 -0.052 0.000 0.956 624 L CB -2.562 39.491 42.059 -0.010 0.000 2.022 624 L HN 0.766 nan 8.230 nan 0.000 0.897 625 W N 0.395 121.711 121.300 0.026 0.000 2.338 625 W HA -0.190 4.472 4.660 0.004 0.000 0.304 625 W C 1.770 178.313 176.519 0.041 0.000 1.212 625 W CA 1.441 58.805 57.345 0.031 0.000 1.264 625 W CB -0.807 28.663 29.460 0.018 0.000 1.142 625 W HN 0.247 nan 8.180 nan 0.000 0.512 626 K N 1.174 121.055 120.400 -0.865 0.000 2.020 626 K HA -0.209 4.114 4.320 0.004 0.000 0.212 626 K C 1.510 177.979 176.600 -0.218 0.000 1.050 626 K CA 2.614 58.486 56.287 -0.691 0.000 0.929 626 K CB -0.594 31.362 32.500 -0.906 0.000 0.714 626 K HN 0.094 nan 8.250 nan 0.000 0.443 627 D N 0.580 120.866 120.400 -0.189 0.000 2.149 627 D HA -0.173 4.469 4.640 0.004 0.000 0.198 627 D C 2.050 178.359 176.300 0.016 0.000 0.990 627 D CA 1.155 55.112 54.000 -0.072 0.000 0.839 627 D CB -0.044 40.720 40.800 -0.060 0.000 0.948 627 D HN 0.241 nan 8.370 nan 0.000 0.460 628 Q N -0.084 119.753 119.800 0.062 0.000 2.016 628 Q HA -0.071 4.272 4.340 0.004 0.000 0.200 628 Q C 2.289 178.400 176.000 0.185 0.000 0.978 628 Q CA 1.334 57.217 55.803 0.133 0.000 0.833 628 Q CB -0.168 28.671 28.738 0.167 0.000 0.895 628 Q HN 0.320 nan 8.270 nan 0.000 0.427 629 A N 0.479 123.432 122.820 0.221 0.000 2.024 629 A HA -0.190 4.133 4.320 0.004 0.000 0.220 629 A C 1.948 179.666 177.584 0.223 0.000 1.164 629 A CA 1.145 53.342 52.037 0.267 0.000 0.643 629 A CB -0.520 18.663 19.000 0.305 0.000 0.806 629 A HN 0.390 nan 8.150 nan 0.000 0.451 630 L N -0.422 120.883 121.223 0.138 0.000 2.072 630 L HA -0.041 4.301 4.340 0.004 0.000 0.205 630 L C 2.341 179.273 176.870 0.104 0.000 1.079 630 L CA 1.660 56.560 54.840 0.099 0.000 0.752 630 L CB -0.383 41.689 42.059 0.022 0.000 0.906 630 L HN 0.131 nan 8.230 nan 0.000 0.436 631 V N -0.225 119.751 119.914 0.103 0.000 2.358 631 V HA -0.196 3.926 4.120 0.004 0.000 0.246 631 V C 2.644 178.817 176.094 0.131 0.000 1.047 631 V CA 1.578 63.938 62.300 0.100 0.000 1.035 631 V CB -0.679 31.202 31.823 0.097 0.000 0.658 631 V HN 0.423 nan 8.190 nan 0.000 0.452 632 E N 0.227 120.550 120.200 0.204 0.000 2.031 632 E HA -0.169 4.184 4.350 0.004 0.000 0.193 632 E C 2.171 178.900 176.600 0.216 0.000 0.994 632 E CA 1.414 57.978 56.400 0.273 0.000 0.800 632 E CB -0.428 29.509 29.700 0.395 0.000 0.752 632 E HN 0.563 nan 8.360 nan 0.000 0.447 633 I N 1.748 122.493 120.570 0.293 0.000 2.248 633 I HA -0.293 3.879 4.170 0.004 0.000 0.248 633 I C 2.053 178.269 176.117 0.164 0.000 1.107 633 I CA 1.005 62.511 61.300 0.343 0.000 1.373 633 I CB -0.296 37.931 38.000 0.378 0.000 1.055 633 I HN 0.089 nan 8.210 nan 0.000 0.418 634 N N 0.519 119.275 118.700 0.094 0.000 2.354 634 N HA 0.004 4.746 4.740 0.004 0.000 0.179 634 N C 1.948 177.448 175.510 -0.016 0.000 1.021 634 N CA 0.996 54.061 53.050 0.025 0.000 0.887 634 N CB 0.194 38.690 38.487 0.014 0.000 0.974 634 N HN 0.375 nan 8.380 nan 0.000 0.437 635 I N 1.175 121.714 120.570 -0.052 0.000 2.353 635 I HA -0.179 3.993 4.170 0.004 0.000 0.248 635 I C 2.410 178.383 176.117 -0.242 0.000 1.119 635 I CA 0.561 61.766 61.300 -0.158 0.000 1.417 635 I CB -0.176 37.673 38.000 -0.252 0.000 1.078 635 I HN 0.030 nan 8.210 nan 0.000 0.421 636 A N 0.408 123.039 122.820 -0.315 0.000 1.902 636 A HA -0.140 4.182 4.320 0.004 0.000 0.217 636 A C 2.420 179.978 177.584 -0.044 0.000 1.181 636 A CA 1.573 53.389 52.037 -0.368 0.000 0.623 636 A CB -0.880 17.612 19.000 -0.846 0.000 0.818 636 A HN 0.225 nan 8.150 nan 0.000 0.443 637 V N 0.061 119.986 119.914 0.018 0.000 2.261 637 V HA -0.260 3.862 4.120 0.004 0.000 0.246 637 V C 2.588 178.711 176.094 0.048 0.000 1.047 637 V CA 2.062 64.402 62.300 0.066 0.000 1.015 637 V CB -0.785 30.995 31.823 -0.071 0.000 0.642 637 V HN 0.570 nan 8.190 nan 0.000 0.446 638 L N -1.313 119.899 121.223 -0.017 0.000 2.046 638 L HA -0.213 4.129 4.340 0.004 0.000 0.208 638 L C 2.501 179.416 176.870 0.075 0.000 1.077 638 L CA 1.962 56.803 54.840 0.002 0.000 0.747 638 L CB -0.754 41.300 42.059 -0.009 0.000 0.896 638 L HN 0.417 nan 8.230 nan 0.000 0.432 639 Y N 0.422 120.676 120.300 -0.076 0.000 2.165 639 Y HA -0.272 4.280 4.550 0.004 0.000 0.286 639 Y C 2.709 178.597 175.900 -0.021 0.000 1.155 639 Y CA 1.678 59.721 58.100 -0.095 0.000 1.164 639 Y CB -0.240 38.089 38.460 -0.219 0.000 0.978 639 Y HN 0.067 nan 8.280 nan 0.000 0.513 640 S N 0.041 115.717 115.700 -0.040 0.000 2.345 640 S HA -0.139 4.334 4.470 0.004 0.000 0.220 640 S C 1.770 176.347 174.600 -0.037 0.000 1.031 640 S CA 1.399 59.556 58.200 -0.072 0.000 0.996 640 S CB -0.725 62.547 63.200 0.120 0.000 0.882 640 S HN 0.432 nan 8.310 nan 0.000 0.445 641 F N 2.017 121.911 119.950 -0.094 0.000 2.095 641 F HA -0.159 4.371 4.527 0.004 0.000 0.298 641 F C 2.682 178.421 175.800 -0.102 0.000 1.104 641 F CA 1.309 59.273 58.000 -0.061 0.000 1.232 641 F CB -0.831 38.160 39.000 -0.014 0.000 0.987 641 F HN 0.224 nan 8.300 nan 0.000 0.475 642 Q N -0.767 119.064 119.800 0.052 0.000 2.124 642 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 642 Q C 2.358 178.282 176.000 -0.127 0.000 0.977 642 Q CA 1.772 57.552 55.803 -0.038 0.000 0.850 642 Q CB -0.346 28.370 28.738 -0.038 0.000 0.901 642 Q HN 0.250 nan 8.270 nan 0.000 0.429 643 S N 0.684 116.235 115.700 -0.249 0.000 2.402 643 S HA -0.099 4.373 4.470 0.004 0.000 0.229 643 S C 0.804 175.292 174.600 -0.186 0.000 1.021 643 S CA 1.077 59.102 58.200 -0.291 0.000 0.974 643 S CB 0.010 62.907 63.200 -0.506 0.000 0.800 643 S HN 0.320 nan 8.310 nan 0.000 0.484 644 D N 0.624 120.922 120.400 -0.169 0.000 2.349 644 D HA 0.154 4.797 4.640 0.004 0.000 0.214 644 D C 0.032 176.264 176.300 -0.113 0.000 1.063 644 D CA 0.103 54.018 54.000 -0.142 0.000 0.847 644 D CB 0.057 40.750 40.800 -0.178 0.000 0.933 644 D HN 0.284 nan 8.370 nan 0.000 0.513 645 K N -0.464 119.879 120.400 -0.094 0.000 3.071 645 K HA -0.138 4.184 4.320 0.004 0.000 0.265 645 K C -0.630 175.931 176.600 -0.065 0.000 1.060 645 K CA 0.120 56.364 56.287 -0.072 0.000 0.767 645 K CB -1.874 30.584 32.500 -0.069 0.000 1.241 645 K HN 0.035 nan 8.250 nan 0.000 0.486 646 V N 1.182 121.063 119.914 -0.054 0.000 2.427 646 V HA 0.136 4.259 4.120 0.004 0.000 0.286 646 V C 0.892 177.050 176.094 0.106 0.000 1.034 646 V CA -0.576 61.718 62.300 -0.010 0.000 0.893 646 V CB 1.859 33.606 31.823 -0.126 0.000 0.982 646 V HN 0.194 nan 8.190 nan 0.000 0.452 647 T N 6.550 121.127 114.554 0.038 0.000 2.853 647 T HA 0.460 4.812 4.350 0.004 0.000 0.298 647 T C -0.262 174.491 174.700 0.087 0.000 0.978 647 T CA 0.737 62.775 62.100 -0.104 0.000 1.152 647 T CB 0.025 68.640 68.868 -0.421 0.000 0.914 647 T HN 0.559 nan 8.240 nan 0.000 0.539 648 I N 2.754 123.344 120.570 0.035 0.000 3.004 648 I HA 0.684 4.856 4.170 0.004 0.000 0.305 648 I C -1.539 174.624 176.117 0.078 0.000 1.312 648 I CA -0.964 60.401 61.300 0.109 0.000 0.992 648 I CB 2.007 39.988 38.000 -0.032 0.000 1.282 648 I HN 0.408 nan 8.210 nan 0.000 0.449 649 V N 4.798 124.818 119.914 0.175 0.000 2.656 649 V HA 0.482 4.605 4.120 0.004 0.000 0.307 649 V C -1.187 174.967 176.094 0.101 0.000 1.051 649 V CA -0.316 62.081 62.300 0.162 0.000 0.893 649 V CB 2.210 34.215 31.823 0.303 0.000 0.999 649 V HN 0.892 nan 8.190 nan 0.000 0.426 650 D N 3.789 124.225 120.400 0.059 0.000 2.354 650 D HA 0.176 4.819 4.640 0.004 0.000 0.247 650 D C 1.217 177.515 176.300 -0.003 0.000 1.138 650 D CA 0.206 54.219 54.000 0.022 0.000 0.958 650 D CB 0.475 41.263 40.800 -0.019 0.000 1.144 650 D HN 0.731 nan 8.370 nan 0.000 0.458 651 H N -0.362 118.650 119.070 -0.097 0.000 2.495 651 H HA -0.092 4.467 4.556 0.004 0.000 0.287 651 H C 0.819 176.052 175.328 -0.158 0.000 1.033 651 H CA 1.067 57.022 56.048 -0.154 0.000 1.307 651 H CB -0.386 29.236 29.762 -0.233 0.000 1.401 651 H HN 0.501 nan 8.280 nan 0.000 0.555 652 H N 0.830 119.702 119.070 -0.329 0.000 2.317 652 H HA -0.059 4.500 4.556 0.004 0.000 0.304 652 H C 2.486 177.792 175.328 -0.036 0.000 1.067 652 H CA 1.380 57.332 56.048 -0.159 0.000 1.352 652 H CB -0.201 29.436 29.762 -0.207 0.000 1.398 652 H HN 0.394 nan 8.280 nan 0.000 0.510 653 S N 0.804 116.567 115.700 0.105 0.000 2.359 653 S HA -0.170 4.302 4.470 0.004 0.000 0.224 653 S C 2.441 177.115 174.600 0.123 0.000 1.035 653 S CA 1.413 59.673 58.200 0.099 0.000 1.018 653 S CB -0.365 62.883 63.200 0.080 0.000 0.876 653 S HN 0.460 nan 8.310 nan 0.000 0.448 654 A N 0.951 123.844 122.820 0.122 0.000 1.883 654 A HA -0.106 4.216 4.320 0.004 0.000 0.217 654 A C 2.554 180.245 177.584 0.178 0.000 1.186 654 A CA 2.630 54.759 52.037 0.153 0.000 0.624 654 A CB -1.785 17.294 19.000 0.132 0.000 0.822 654 A HN 0.837 nan 8.150 nan 0.000 0.444 655 T N -1.939 112.704 114.554 0.147 0.000 2.777 655 T HA -0.152 4.201 4.350 0.004 0.000 0.266 655 T C 1.769 176.614 174.700 0.242 0.000 1.040 655 T CA 1.516 63.725 62.100 0.183 0.000 1.141 655 T CB -0.376 68.563 68.868 0.118 0.000 0.868 655 T HN 0.648 nan 8.240 nan 0.000 0.444 656 E N 1.187 121.497 120.200 0.183 0.000 2.058 656 E HA -0.153 4.199 4.350 0.004 0.000 0.194 656 E C 2.406 179.098 176.600 0.153 0.000 0.997 656 E CA 1.401 57.894 56.400 0.155 0.000 0.801 656 E CB -0.419 29.352 29.700 0.118 0.000 0.746 656 E HN 0.484 nan 8.360 nan 0.000 0.450 657 S N -0.020 115.778 115.700 0.165 0.000 2.359 657 S HA -0.207 4.265 4.470 0.004 0.000 0.223 657 S C 1.529 176.246 174.600 0.196 0.000 1.039 657 S CA 1.433 59.731 58.200 0.163 0.000 1.042 657 S CB -0.577 62.729 63.200 0.176 0.000 0.915 657 S HN 0.458 nan 8.310 nan 0.000 0.439 658 F N 1.982 122.010 119.950 0.130 0.000 2.161 658 F HA -0.125 4.404 4.527 0.004 0.000 0.300 658 F C 1.843 177.733 175.800 0.151 0.000 1.089 658 F CA 1.074 59.173 58.000 0.165 0.000 1.282 658 F CB -0.212 38.869 39.000 0.135 0.000 1.010 658 F HN 0.129 nan 8.300 nan 0.000 0.485 659 I N 0.641 121.256 120.570 0.075 0.000 2.202 659 I HA -0.268 3.904 4.170 0.004 0.000 0.242 659 I C 2.246 178.303 176.117 -0.100 0.000 1.091 659 I CA 1.460 62.742 61.300 -0.030 0.000 1.368 659 I CB -1.214 36.843 38.000 0.095 0.000 1.058 659 I HN 0.204 nan 8.210 nan 0.000 0.410 660 K N -0.356 120.033 120.400 -0.019 0.000 2.009 660 K HA -0.267 4.056 4.320 0.004 0.000 0.210 660 K C 2.195 178.779 176.600 -0.027 0.000 1.049 660 K CA 1.775 58.057 56.287 -0.009 0.000 0.929 660 K CB -0.518 32.004 32.500 0.035 0.000 0.714 660 K HN 0.285 nan 8.250 nan 0.000 0.440 661 H N 1.106 120.102 119.070 -0.124 0.000 2.319 661 H HA -0.147 4.411 4.556 0.004 0.000 0.297 661 H C 2.004 177.205 175.328 -0.213 0.000 1.097 661 H CA 2.249 58.210 56.048 -0.145 0.000 1.285 661 H CB -0.173 29.505 29.762 -0.140 0.000 1.368 661 H HN 0.119 nan 8.280 nan 0.000 0.495 662 M N -0.072 119.156 119.600 -0.620 0.000 2.117 662 M HA -0.167 4.316 4.480 0.004 0.000 0.262 662 M C 2.014 178.214 176.300 -0.167 0.000 1.065 662 M CA 2.114 57.088 55.300 -0.544 0.000 1.114 662 M CB -0.048 32.196 32.600 -0.593 0.000 1.361 662 M HN 0.446 nan 8.290 nan 0.000 0.408 663 E N 0.104 120.214 120.200 -0.151 0.000 2.031 663 E HA -0.244 4.108 4.350 0.004 0.000 0.193 663 E C 1.715 178.311 176.600 -0.006 0.000 0.994 663 E CA 1.606 57.962 56.400 -0.072 0.000 0.800 663 E CB -0.305 29.349 29.700 -0.077 0.000 0.752 663 E HN 0.535 nan 8.360 nan 0.000 0.447 664 N N 0.878 119.557 118.700 -0.034 0.000 2.094 664 N HA -0.213 4.530 4.740 0.004 0.000 0.191 664 N C 1.635 177.140 175.510 -0.007 0.000 1.023 664 N CA 1.290 54.339 53.050 -0.002 0.000 0.857 664 N CB 0.025 38.527 38.487 0.024 0.000 1.013 664 N HN 0.080 nan 8.380 nan 0.000 0.426 665 E N -0.612 119.528 120.200 -0.099 0.000 2.118 665 E HA -0.202 4.150 4.350 0.004 0.000 0.195 665 E C 1.794 178.349 176.600 -0.075 0.000 0.992 665 E CA 1.005 57.322 56.400 -0.139 0.000 0.804 665 E CB -0.442 29.040 29.700 -0.363 0.000 0.741 665 E HN 0.573 nan 8.360 nan 0.000 0.458 666 Y N 0.838 121.074 120.300 -0.106 0.000 2.163 666 Y HA -0.152 4.400 4.550 0.004 0.000 0.288 666 Y C 2.643 178.529 175.900 -0.023 0.000 1.136 666 Y CA 1.485 59.556 58.100 -0.047 0.000 1.147 666 Y CB -0.194 38.246 38.460 -0.034 0.000 0.987 666 Y HN -0.056 nan 8.280 nan 0.000 0.509 667 R N -0.821 119.759 120.500 0.133 0.000 2.096 667 R HA -0.157 4.185 4.340 0.004 0.000 0.235 667 R C 2.430 178.755 176.300 0.042 0.000 1.127 667 R CA 1.660 57.805 56.100 0.076 0.000 0.968 667 R CB -0.841 29.490 30.300 0.052 0.000 0.861 667 R HN 0.593 nan 8.270 nan 0.000 0.440 668 C N -2.009 117.307 119.300 0.026 0.000 2.611 668 C HA 0.349 4.811 4.460 0.004 0.000 0.282 668 C C 2.096 177.084 174.990 -0.003 0.000 1.321 668 C CA -0.249 58.781 59.018 0.019 0.000 1.747 668 C CB 0.000 27.762 27.740 0.037 0.000 2.124 668 C HN 0.360 nan 8.230 nan 0.000 0.531 669 R N 0.083 120.561 120.500 -0.036 0.000 2.453 669 R HA 0.320 4.662 4.340 0.004 0.000 0.233 669 R C 1.534 177.768 176.300 -0.109 0.000 0.895 669 R CA 0.956 57.013 56.100 -0.071 0.000 1.028 669 R CB 0.441 30.680 30.300 -0.101 0.000 1.255 669 R HN 0.681 nan 8.270 nan 0.000 0.571 670 G N -0.063 108.665 108.800 -0.120 0.000 2.141 670 G HA2 -0.148 3.814 3.960 0.004 0.000 0.242 670 G HA3 -0.148 3.814 3.960 0.004 0.000 0.242 670 G C 0.076 174.792 174.900 -0.308 0.000 0.982 670 G CA 0.036 45.052 45.100 -0.140 0.000 0.662 670 G HN 0.787 nan 8.290 nan 0.000 0.527 671 G N -2.355 106.129 108.800 -0.526 0.000 2.328 671 G HA2 0.551 4.513 3.960 0.004 0.000 0.299 671 G HA3 0.551 4.513 3.960 0.004 0.000 0.299 671 G C -0.925 173.617 174.900 -0.598 0.000 1.435 671 G CA 0.332 44.940 45.100 -0.820 0.000 0.865 671 G HN 1.820 nan 8.290 nan 0.000 0.601 672 C N 2.465 121.468 119.300 -0.494 0.000 2.982 672 C HA 0.673 5.136 4.460 0.004 0.000 0.372 672 C C -2.570 172.310 174.990 -0.182 0.000 1.061 672 C CA -1.187 57.682 59.018 -0.247 0.000 1.309 672 C CB 0.725 28.358 27.740 -0.179 0.000 1.766 672 C HN 0.680 nan 8.230 nan 0.000 0.504 673 P HA 0.475 nan 4.420 nan 0.000 0.275 673 P C -0.695 176.488 177.300 -0.195 0.000 1.227 673 P CA 0.406 63.123 63.100 -0.639 0.000 0.781 673 P CB 1.348 32.369 31.700 -1.132 0.000 0.906 674 A N 1.895 124.673 122.820 -0.069 0.000 2.488 674 A HA 0.429 4.751 4.320 0.004 0.000 0.298 674 A C -1.223 176.421 177.584 0.100 0.000 1.044 674 A CA -0.513 51.581 52.037 0.095 0.000 0.693 674 A CB 1.238 20.413 19.000 0.291 0.000 1.272 674 A HN 0.455 nan 8.150 nan 0.000 0.402 675 D N 1.973 122.429 120.400 0.093 0.000 2.443 675 D HA 0.152 4.794 4.640 0.004 0.000 0.221 675 D C 0.768 177.219 176.300 0.251 0.000 1.097 675 D CA -0.512 53.580 54.000 0.153 0.000 0.865 675 D CB 0.341 41.185 40.800 0.075 0.000 1.034 675 D HN 0.593 nan 8.370 nan 0.000 0.511 676 W N 3.921 125.267 121.300 0.077 0.000 2.321 676 W HA -0.252 4.411 4.660 0.004 0.000 0.306 676 W C 1.646 178.205 176.519 0.066 0.000 1.217 676 W CA 1.121 58.497 57.345 0.052 0.000 1.257 676 W CB 0.065 29.534 29.460 0.015 0.000 1.145 676 W HN 0.303 nan 8.180 nan 0.000 0.509 677 V N -0.319 119.925 119.914 0.550 0.000 2.469 677 V HA -0.315 3.808 4.120 0.004 0.000 0.251 677 V C 1.549 177.762 176.094 0.198 0.000 1.064 677 V CA 2.108 64.663 62.300 0.424 0.000 1.066 677 V CB -0.847 31.221 31.823 0.407 0.000 0.667 677 V HN 0.321 nan 8.190 nan 0.000 0.461 678 W N -1.414 119.896 121.300 0.017 0.000 2.588 678 W HA 0.197 4.859 4.660 0.004 0.000 0.277 678 W C 2.208 178.641 176.519 -0.143 0.000 1.221 678 W CA 0.027 57.347 57.345 -0.041 0.000 1.355 678 W CB -0.220 29.240 29.460 -0.000 0.000 1.083 678 W HN 0.061 nan 8.180 nan 0.000 0.581 679 I N 0.168 120.728 120.570 -0.017 0.000 2.252 679 I HA -0.118 4.054 4.170 0.004 0.000 0.245 679 I C 0.708 176.638 176.117 -0.313 0.000 1.102 679 I CA 0.876 62.033 61.300 -0.238 0.000 1.385 679 I CB -1.676 36.094 38.000 -0.382 0.000 1.064 679 I HN -0.397 nan 8.210 nan 0.000 0.414 680 V N 3.880 123.516 119.914 -0.463 0.000 2.540 680 V HA 0.032 4.155 4.120 0.004 0.000 0.297 680 V C -1.830 174.095 176.094 -0.281 0.000 1.024 680 V CA -0.836 61.180 62.300 -0.474 0.000 1.105 680 V CB -0.101 31.211 31.823 -0.852 0.000 0.938 680 V HN 0.128 nan 8.190 nan 0.000 0.482 681 P HA 0.183 nan 4.420 nan 0.000 0.272 681 P C -2.026 175.149 177.300 -0.209 0.000 1.230 681 P CA -1.183 61.797 63.100 -0.199 0.000 0.788 681 P CB 0.135 31.719 31.700 -0.193 0.000 0.949 682 P HA 0.106 nan 4.420 nan 0.000 0.257 682 P C -0.166 177.023 177.300 -0.184 0.000 1.281 682 P CA 0.773 63.760 63.100 -0.189 0.000 0.826 682 P CB 0.069 31.654 31.700 -0.192 0.000 1.237 683 M N -4.488 114.964 119.600 -0.247 0.000 2.593 683 M HA 0.568 5.051 4.480 0.004 0.000 0.290 683 M C -0.219 175.956 176.300 -0.208 0.000 1.244 683 M CA -0.656 54.514 55.300 -0.217 0.000 0.857 683 M CB 1.995 34.451 32.600 -0.240 0.000 1.738 683 M HN -0.360 nan 8.290 nan 0.000 0.461 684 S N 0.333 115.966 115.700 -0.112 0.000 3.521 684 S HA -0.183 4.289 4.470 0.004 0.000 0.328 684 S C 1.158 175.720 174.600 -0.063 0.000 1.165 684 S CA 0.892 59.063 58.200 -0.049 0.000 0.941 684 S CB -2.120 61.113 63.200 0.056 0.000 0.951 684 S HN 1.294 nan 8.310 nan 0.000 0.539 685 G N 2.363 111.106 108.800 -0.094 0.000 2.853 685 G HA2 -0.423 3.539 3.960 0.004 0.000 0.234 685 G HA3 -0.423 3.539 3.960 0.004 0.000 0.234 685 G C 1.452 176.236 174.900 -0.195 0.000 1.198 685 G CA 2.078 47.135 45.100 -0.072 0.000 0.767 685 G HN 1.441 nan 8.290 nan 0.000 0.657 686 S N 0.724 116.060 115.700 -0.607 0.000 2.561 686 S HA 0.071 4.543 4.470 0.004 0.000 0.225 686 S C 2.134 176.722 174.600 -0.020 0.000 0.977 686 S CA 1.007 58.732 58.200 -0.791 0.000 0.926 686 S CB -0.338 62.130 63.200 -1.221 0.000 0.769 686 S HN 0.857 nan 8.310 nan 0.000 0.533 687 I N 0.894 121.475 120.570 0.019 0.000 3.735 687 I HA 0.221 4.393 4.170 0.004 0.000 0.310 687 I C 0.391 176.639 176.117 0.219 0.000 1.270 687 I CA -0.214 61.170 61.300 0.140 0.000 1.207 687 I CB -0.693 37.386 38.000 0.132 0.000 1.013 687 I HN 0.209 nan 8.210 nan 0.000 0.452 688 T N -1.636 113.041 114.554 0.204 0.000 2.895 688 T HA 0.472 4.825 4.350 0.004 0.000 0.283 688 T C -1.732 173.149 174.700 0.301 0.000 1.014 688 T CA -1.950 60.282 62.100 0.221 0.000 1.037 688 T CB 1.778 70.725 68.868 0.132 0.000 1.006 688 T HN -0.084 nan 8.240 nan 0.000 0.468 689 P HA -0.007 nan 4.420 nan 0.000 0.233 689 P C 1.706 179.214 177.300 0.346 0.000 1.167 689 P CA 0.446 63.742 63.100 0.327 0.000 0.770 689 P CB -0.306 31.521 31.700 0.211 0.000 0.837 690 V N -3.880 116.181 119.914 0.244 0.000 2.548 690 V HA -0.166 3.957 4.120 0.004 0.000 0.249 690 V C 2.315 178.478 176.094 0.114 0.000 1.055 690 V CA 0.974 63.372 62.300 0.163 0.000 1.065 690 V CB -2.204 29.626 31.823 0.011 0.000 0.681 690 V HN -0.104 nan 8.190 nan 0.000 0.462 691 F N 1.714 121.629 119.950 -0.059 0.000 2.154 691 F HA -0.218 4.311 4.527 0.003 0.000 0.301 691 F C 2.434 178.360 175.800 0.210 0.000 1.087 691 F CA 2.373 60.346 58.000 -0.045 0.000 1.274 691 F CB -0.229 38.645 39.000 -0.211 0.000 1.009 691 F HN 0.279 nan 8.300 nan 0.000 0.485 692 H N -1.292 118.092 119.070 0.523 0.000 2.539 692 H HA 0.115 4.673 4.556 0.004 0.000 0.269 692 H C 0.304 175.882 175.328 0.418 0.000 0.980 692 H CA 0.196 56.521 56.048 0.462 0.000 1.152 692 H CB -0.036 29.966 29.762 0.400 0.000 1.407 692 H HN 0.230 nan 8.280 nan 0.000 0.564 693 Q N 2.147 122.234 119.800 0.479 0.000 2.360 693 Q HA 0.129 4.471 4.340 0.004 0.000 0.254 693 Q C -0.546 175.708 176.000 0.423 0.000 0.975 693 Q CA -0.341 55.692 55.803 0.384 0.000 0.912 693 Q CB 0.545 29.472 28.738 0.315 0.000 1.212 693 Q HN 0.238 nan 8.270 nan 0.000 0.452 694 E N 3.749 124.147 120.200 0.330 0.000 2.414 694 E HA 0.145 4.497 4.350 0.004 0.000 0.263 694 E C -0.396 176.350 176.600 0.243 0.000 1.000 694 E CA 0.481 57.027 56.400 0.244 0.000 0.914 694 E CB 0.690 30.521 29.700 0.218 0.000 0.948 694 E HN 0.605 nan 8.360 nan 0.000 0.444 695 M N 2.243 121.990 119.600 0.245 0.000 2.658 695 M HA 0.471 4.954 4.480 0.004 0.000 0.295 695 M C -0.933 175.487 176.300 0.200 0.000 1.248 695 M CA -0.767 54.688 55.300 0.259 0.000 0.843 695 M CB 1.741 34.536 32.600 0.326 0.000 1.749 695 M HN 0.238 nan 8.290 nan 0.000 0.464 696 L N 1.359 122.708 121.223 0.211 0.000 2.356 696 L HA 0.514 4.856 4.340 0.004 0.000 0.277 696 L C -0.900 176.038 176.870 0.113 0.000 0.996 696 L CA -0.431 54.532 54.840 0.206 0.000 0.822 696 L CB 1.837 44.082 42.059 0.310 0.000 1.256 696 L HN 0.720 nan 8.230 nan 0.000 0.413 697 N N 3.097 121.865 118.700 0.114 0.000 2.392 697 N HA 0.593 5.335 4.740 0.004 0.000 0.283 697 N C -1.698 173.874 175.510 0.104 0.000 1.003 697 N CA -0.346 52.701 53.050 -0.004 0.000 0.892 697 N CB 1.533 40.045 38.487 0.041 0.000 1.193 697 N HN 0.494 nan 8.380 nan 0.000 0.487 698 Y N -0.014 120.306 120.300 0.032 0.000 2.725 698 Y HA 0.479 5.031 4.550 0.004 0.000 0.333 698 Y C -1.293 174.608 175.900 0.002 0.000 1.242 698 Y CA -1.333 56.779 58.100 0.021 0.000 1.059 698 Y CB 0.881 39.362 38.460 0.036 0.000 1.306 698 Y HN 0.192 nan 8.280 nan 0.000 0.454 699 R N 1.919 122.544 120.500 0.209 0.000 2.246 699 R HA 0.600 4.943 4.340 0.004 0.000 0.332 699 R C -1.362 175.002 176.300 0.107 0.000 0.974 699 R CA -0.537 55.615 56.100 0.087 0.000 0.837 699 R CB 1.092 31.422 30.300 0.050 0.000 1.145 699 R HN 0.612 nan 8.270 nan 0.000 0.467 700 L N 2.070 123.331 121.223 0.062 0.000 2.344 700 L HA 0.512 4.855 4.340 0.004 0.000 0.272 700 L C 0.632 177.500 176.870 -0.002 0.000 1.035 700 L CA -0.740 54.129 54.840 0.047 0.000 0.807 700 L CB 2.046 44.130 42.059 0.041 0.000 1.237 700 L HN 0.622 nan 8.230 nan 0.000 0.442 701 T N -0.711 113.848 114.554 0.009 0.000 2.918 701 T HA 0.580 4.933 4.350 0.004 0.000 0.286 701 T C -2.597 172.130 174.700 0.045 0.000 1.026 701 T CA -2.177 59.921 62.100 -0.004 0.000 1.031 701 T CB 1.664 70.535 68.868 0.006 0.000 1.046 701 T HN 0.203 nan 8.240 nan 0.000 0.479 702 P HA 0.330 nan 4.420 nan 0.000 0.271 702 P C -0.618 176.569 177.300 -0.188 0.000 1.233 702 P CA -0.248 62.795 63.100 -0.094 0.000 0.789 702 P CB 0.449 32.077 31.700 -0.121 0.000 0.951 703 S N -0.331 115.200 115.700 -0.280 0.000 2.550 703 S HA 0.611 5.084 4.470 0.004 0.000 0.270 703 S C -1.272 173.068 174.600 -0.434 0.000 1.145 703 S CA -0.859 57.153 58.200 -0.313 0.000 0.852 703 S CB 0.516 63.623 63.200 -0.156 0.000 1.119 703 S HN 0.119 nan 8.310 nan 0.000 0.465 704 F N 1.615 121.462 119.950 -0.173 0.000 2.404 704 F HA 0.597 5.126 4.527 0.004 0.000 0.345 704 F C 1.050 176.705 175.800 -0.242 0.000 1.110 704 F CA -0.206 57.674 58.000 -0.200 0.000 1.130 704 F CB 1.017 39.847 39.000 -0.283 0.000 1.129 704 F HN 0.494 nan 8.300 nan 0.000 0.500 705 E N 2.042 122.227 120.200 -0.026 0.000 2.359 705 E HA 0.308 4.660 4.350 0.004 0.000 0.266 705 E C -1.193 175.300 176.600 -0.179 0.000 0.920 705 E CA -0.947 55.370 56.400 -0.139 0.000 0.788 705 E CB 1.970 31.647 29.700 -0.038 0.000 1.279 705 E HN 0.451 nan 8.360 nan 0.000 0.438 706 Y N 0.711 121.024 120.300 0.021 0.000 2.298 706 Y HA 0.191 4.744 4.550 0.004 0.000 0.329 706 Y C 0.968 176.861 175.900 -0.012 0.000 1.293 706 Y CA -0.057 58.045 58.100 0.003 0.000 1.388 706 Y CB 0.935 39.385 38.460 -0.015 0.000 1.309 706 Y HN 0.261 nan 8.280 nan 0.000 0.544 707 Q N 0.630 120.519 119.800 0.149 0.000 2.462 707 Q HA 0.583 4.925 4.340 0.004 0.000 0.285 707 Q C -3.060 172.910 176.000 -0.049 0.000 1.035 707 Q CA -2.385 53.436 55.803 0.030 0.000 0.799 707 Q CB 1.794 30.533 28.738 0.002 0.000 1.452 707 Q HN 0.278 nan 8.270 nan 0.000 0.404 708 P HA 0.176 nan 4.420 nan 0.000 0.276 708 P C -0.847 176.230 177.300 -0.372 0.000 1.252 708 P CA -0.304 62.675 63.100 -0.202 0.000 0.802 708 P CB 0.395 31.986 31.700 -0.182 0.000 1.035 709 D N 2.027 122.088 120.400 -0.566 0.000 2.455 709 D HA -0.001 4.641 4.640 0.004 0.000 0.241 709 D C -1.269 174.339 176.300 -1.152 0.000 1.138 709 D CA -0.784 52.562 54.000 -1.090 0.000 0.877 709 D CB 0.344 40.116 40.800 -1.713 0.000 1.187 709 D HN 0.258 nan 8.370 nan 0.000 0.451 710 P HA -0.083 nan 4.420 nan 0.000 0.225 710 P C 1.325 178.090 177.300 -0.891 0.000 1.156 710 P CA 0.748 63.262 63.100 -0.977 0.000 0.787 710 P CB -0.119 30.808 31.700 -1.288 0.000 0.802 711 W N 0.296 121.156 121.300 -0.733 0.000 2.525 711 W HA 0.071 4.733 4.660 0.004 0.000 0.259 711 W C 1.276 177.807 176.519 0.020 0.000 1.253 711 W CA 0.327 57.540 57.345 -0.219 0.000 1.262 711 W CB -2.038 27.472 29.460 0.085 0.000 1.122 711 W HN -0.166 nan 8.180 nan 0.000 0.607 712 N N 0.539 119.064 118.700 -0.292 0.000 2.376 712 N HA -0.075 4.667 4.740 0.004 0.000 0.177 712 N C 1.695 177.175 175.510 -0.050 0.000 1.024 712 N CA 2.276 55.270 53.050 -0.093 0.000 0.893 712 N CB -0.571 37.800 38.487 -0.194 0.000 0.980 712 N HN 0.468 nan 8.380 nan 0.000 0.439 713 T N -2.896 111.586 114.554 -0.120 0.000 3.034 713 T HA 0.021 4.374 4.350 0.004 0.000 0.248 713 T C 0.852 175.539 174.700 -0.022 0.000 1.040 713 T CA -0.068 61.989 62.100 -0.072 0.000 1.107 713 T CB -0.418 68.383 68.868 -0.112 0.000 0.932 713 T HN 0.142 nan 8.240 nan 0.000 0.474 714 H N 1.378 120.379 119.070 -0.116 0.000 3.001 714 H HA 0.352 4.910 4.556 0.004 0.000 0.334 714 H C -0.619 174.646 175.328 -0.105 0.000 1.034 714 H CA -0.012 55.954 56.048 -0.138 0.000 1.420 714 H CB 0.349 30.011 29.762 -0.168 0.000 1.405 714 H HN 0.043 nan 8.280 nan 0.000 0.593 715 V N 7.441 126.888 119.914 -0.778 0.000 2.353 715 V HA 0.010 4.133 4.120 0.004 0.000 0.264 715 V C -0.367 175.307 176.094 -0.700 0.000 1.049 715 V CA -0.384 61.616 62.300 -0.499 0.000 0.896 715 V CB -0.432 31.216 31.823 -0.291 0.000 1.025 715 V HN 0.751 nan 8.190 nan 0.000 0.475 716 W N 5.469 126.650 121.300 -0.198 0.000 2.251 716 W HA 0.217 4.879 4.660 0.004 0.000 0.327 716 W C 1.399 177.910 176.519 -0.015 0.000 1.361 716 W CA -0.232 57.122 57.345 0.015 0.000 1.234 716 W CB 0.547 30.081 29.460 0.123 0.000 1.212 716 W HN 0.508 nan 8.180 nan 0.000 0.557 717 K N 3.142 123.673 120.400 0.219 0.000 2.323 717 K HA 0.223 4.545 4.320 0.004 0.000 0.197 717 K C 1.242 177.943 176.600 0.168 0.000 1.043 717 K CA 0.541 56.905 56.287 0.129 0.000 0.997 717 K CB 0.048 32.586 32.500 0.062 0.000 0.807 717 K HN 0.758 nan 8.250 nan 0.000 0.497 718 G N 0.000 108.962 108.800 0.270 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 45.215 45.100 0.191 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925