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 3nly_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 0.000 176.534 176.300 0.390 0.000 0.893 299 R CA 0.000 56.123 56.100 0.038 0.000 0.921 299 R CB 0.000 30.343 30.300 0.071 0.000 0.687 300 F N 3.021 123.031 119.950 0.100 0.000 2.450 300 F HA 0.596 5.125 4.527 0.004 0.000 0.332 300 F C 0.184 176.030 175.800 0.077 0.000 1.093 300 F CA -1.037 57.033 58.000 0.117 0.000 1.003 300 F CB 1.305 40.341 39.000 0.060 0.000 1.151 300 F HN 0.190 nan 8.300 nan 0.000 0.474 301 L N 3.305 124.680 121.223 0.253 0.000 2.386 301 L HA 0.483 4.825 4.340 0.004 0.000 0.271 301 L C -0.450 176.478 176.870 0.098 0.000 0.993 301 L CA -0.787 54.096 54.840 0.071 0.000 0.819 301 L CB 2.475 44.436 42.059 -0.164 0.000 1.294 301 L HN 0.510 nan 8.230 nan 0.000 0.414 302 K N 2.596 123.034 120.400 0.063 0.000 2.156 302 K HA 0.700 5.022 4.320 0.004 0.000 0.254 302 K C -0.992 175.618 176.600 0.017 0.000 0.950 302 K CA -0.765 55.543 56.287 0.034 0.000 0.849 302 K CB 2.814 35.321 32.500 0.011 0.000 1.100 302 K HN 0.383 nan 8.250 nan 0.000 0.434 303 V N -1.000 118.893 119.914 -0.034 0.000 2.604 303 V HA 0.541 4.664 4.120 0.004 0.000 0.305 303 V C -0.722 175.302 176.094 -0.117 0.000 1.043 303 V CA -0.966 61.309 62.300 -0.041 0.000 0.888 303 V CB 1.630 33.442 31.823 -0.017 0.000 0.995 303 V HN 0.739 nan 8.190 nan 0.000 0.429 304 K N 3.432 123.766 120.400 -0.109 0.000 2.164 304 K HA 0.436 4.759 4.320 0.004 0.000 0.258 304 K C -0.680 175.812 176.600 -0.180 0.000 0.951 304 K CA -0.698 55.431 56.287 -0.263 0.000 0.844 304 K CB 1.502 33.675 32.500 -0.545 0.000 1.099 304 K HN 0.929 nan 8.250 nan 0.000 0.435 305 N N 3.598 122.194 118.700 -0.173 0.000 2.422 305 N HA 0.092 4.835 4.740 0.004 0.000 0.266 305 N C -0.287 175.193 175.510 -0.050 0.000 1.007 305 N CA -0.261 52.787 53.050 -0.002 0.000 0.941 305 N CB 0.568 39.076 38.487 0.034 0.000 1.115 305 N HN 0.663 nan 8.380 nan 0.000 0.492 306 W N 1.941 123.323 121.300 0.136 0.000 3.139 306 W HA 0.170 4.831 4.660 0.003 0.000 0.260 306 W C 2.031 178.610 176.519 0.100 0.000 1.312 306 W CA -0.184 57.236 57.345 0.126 0.000 1.606 306 W CB 0.428 29.988 29.460 0.165 0.000 1.118 306 W HN 0.671 nan 8.180 nan 0.000 0.675 307 E N -0.226 120.117 120.200 0.237 0.000 2.190 307 E HA -0.118 4.234 4.350 0.004 0.000 0.191 307 E C 1.910 178.526 176.600 0.026 0.000 0.978 307 E CA 1.715 58.146 56.400 0.051 0.000 0.839 307 E CB 0.164 29.803 29.700 -0.102 0.000 0.787 307 E HN 0.199 nan 8.360 nan 0.000 0.473 308 T N -3.148 111.417 114.554 0.019 0.000 2.975 308 T HA 0.110 4.463 4.350 0.004 0.000 0.257 308 T C 0.352 175.021 174.700 -0.052 0.000 1.003 308 T CA 0.352 62.443 62.100 -0.015 0.000 0.932 308 T CB 0.345 69.205 68.868 -0.013 0.000 1.087 308 T HN 0.020 nan 8.240 nan 0.000 0.512 309 D N 0.410 120.753 120.400 -0.096 0.000 3.077 309 D HA -0.123 4.520 4.640 0.004 0.000 0.217 309 D C -0.087 176.118 176.300 -0.159 0.000 1.162 309 D CA 0.530 54.428 54.000 -0.171 0.000 0.943 309 D CB -2.040 38.681 40.800 -0.132 0.000 1.122 309 D HN 0.461 nan 8.370 nan 0.000 0.413 310 V N 1.068 120.907 119.914 -0.124 0.000 2.540 310 V HA 0.081 4.204 4.120 0.004 0.000 0.297 310 V C 0.942 176.938 176.094 -0.163 0.000 1.024 310 V CA 0.087 62.314 62.300 -0.122 0.000 1.105 310 V CB 1.451 33.216 31.823 -0.096 0.000 0.938 310 V HN -0.040 nan 8.190 nan 0.000 0.482 311 V N 7.340 127.160 119.914 -0.157 0.000 2.417 311 V HA 0.490 4.613 4.120 0.004 0.000 0.291 311 V C -0.044 175.946 176.094 -0.174 0.000 1.024 311 V CA -0.462 61.737 62.300 -0.168 0.000 0.861 311 V CB 1.514 33.253 31.823 -0.140 0.000 0.985 311 V HN 0.623 nan 8.190 nan 0.000 0.436 312 L N 3.563 124.640 121.223 -0.243 0.000 2.330 312 L HA 0.712 5.055 4.340 0.004 0.000 0.271 312 L C 0.053 176.832 176.870 -0.153 0.000 1.013 312 L CA -0.412 54.238 54.840 -0.316 0.000 0.816 312 L CB 2.346 43.907 42.059 -0.831 0.000 1.287 312 L HN 0.533 nan 8.230 nan 0.000 0.435 313 T N -0.034 114.524 114.554 0.007 0.000 2.786 313 T HA 0.211 4.564 4.350 0.004 0.000 0.283 313 T C -0.896 173.945 174.700 0.236 0.000 0.992 313 T CA -0.492 61.654 62.100 0.076 0.000 0.954 313 T CB 1.313 70.127 68.868 -0.089 0.000 0.934 313 T HN 0.433 nan 8.240 nan 0.000 0.440 314 D N 2.366 122.934 120.400 0.280 0.000 2.280 314 D HA 0.240 4.882 4.640 0.004 0.000 0.236 314 D C 0.829 177.260 176.300 0.219 0.000 1.082 314 D CA -0.305 53.847 54.000 0.254 0.000 0.834 314 D CB 1.600 42.610 40.800 0.350 0.000 1.100 314 D HN 0.634 nan 8.370 nan 0.000 0.486 315 T N 0.968 115.526 114.554 0.007 0.000 2.959 315 T HA -0.029 4.324 4.350 0.004 0.000 0.254 315 T C 1.867 176.377 174.700 -0.316 0.000 1.003 315 T CA -0.239 61.794 62.100 -0.112 0.000 0.950 315 T CB 0.108 68.894 68.868 -0.136 0.000 1.090 315 T HN 0.244 nan 8.240 nan 0.000 0.503 316 L N 3.253 124.345 121.223 -0.218 0.000 2.079 316 L HA -0.116 4.227 4.340 0.004 0.000 0.210 316 L C 2.665 179.295 176.870 -0.400 0.000 1.081 316 L CA 2.032 56.741 54.840 -0.218 0.000 0.752 316 L CB -0.906 41.104 42.059 -0.081 0.000 0.896 316 L HN 0.587 nan 8.230 nan 0.000 0.433 317 H N -0.986 117.700 119.070 -0.639 0.000 2.496 317 H HA -0.203 4.356 4.556 0.004 0.000 0.296 317 H C 1.839 176.872 175.328 -0.491 0.000 1.107 317 H CA 1.682 57.046 56.048 -1.140 0.000 1.263 317 H CB -0.828 28.352 29.762 -0.970 0.000 1.369 317 H HN 0.455 nan 8.280 nan 0.000 0.541 318 L N 0.436 121.145 121.223 -0.857 0.000 2.465 318 L HA -0.048 4.294 4.340 0.004 0.000 0.224 318 L C 1.611 178.341 176.870 -0.233 0.000 1.145 318 L CA 0.696 55.254 54.840 -0.469 0.000 0.834 318 L CB -0.084 41.718 42.059 -0.428 0.000 0.944 318 L HN 0.097 nan 8.230 nan 0.000 0.451 319 K N -0.410 119.867 120.400 -0.204 0.000 2.410 319 K HA 0.160 4.483 4.320 0.004 0.000 0.200 319 K C 0.554 177.130 176.600 -0.040 0.000 1.023 319 K CA 0.055 56.287 56.287 -0.092 0.000 1.149 319 K CB 0.604 33.066 32.500 -0.065 0.000 0.859 319 K HN 0.001 nan 8.250 nan 0.000 0.514 320 S N 1.285 116.949 115.700 -0.060 0.000 2.489 320 S HA 0.169 4.642 4.470 0.004 0.000 0.277 320 S C 1.068 175.685 174.600 0.028 0.000 1.230 320 S CA -0.314 57.900 58.200 0.023 0.000 1.053 320 S CB 0.723 63.945 63.200 0.037 0.000 0.955 320 S HN 0.390 nan 8.310 nan 0.000 0.488 321 T N 4.273 118.855 114.554 0.046 0.000 3.082 321 T HA 0.291 4.644 4.350 0.004 0.000 0.235 321 T C 0.854 175.580 174.700 0.042 0.000 0.991 321 T CA -0.204 61.918 62.100 0.037 0.000 1.220 321 T CB -0.710 68.180 68.868 0.036 0.000 0.909 321 T HN 0.503 nan 8.240 nan 0.000 0.424 322 L N 2.023 123.275 121.223 0.048 0.000 2.492 322 L HA 0.219 4.561 4.340 0.004 0.000 0.280 322 L C 0.510 177.410 176.870 0.049 0.000 1.240 322 L CA 0.094 54.961 54.840 0.044 0.000 0.831 322 L CB -0.007 42.076 42.059 0.040 0.000 1.100 322 L HN 0.318 nan 8.230 nan 0.000 0.505 323 E N -0.571 119.653 120.200 0.041 0.000 2.248 323 E HA 0.156 4.508 4.350 0.004 0.000 0.272 323 E C 0.558 177.182 176.600 0.040 0.000 1.008 323 E CA 0.048 56.472 56.400 0.041 0.000 0.856 323 E CB 1.425 31.145 29.700 0.033 0.000 1.120 323 E HN 0.731 nan 8.360 nan 0.000 0.397 324 T N -1.093 113.487 114.554 0.043 0.000 3.014 324 T HA 0.149 4.501 4.350 0.004 0.000 0.263 324 T C 1.434 176.150 174.700 0.027 0.000 1.078 324 T CA 0.486 62.610 62.100 0.039 0.000 1.135 324 T CB 0.078 68.975 68.868 0.049 0.000 0.895 324 T HN 0.779 nan 8.240 nan 0.000 0.480 325 G N 0.250 109.067 108.800 0.028 0.000 2.213 325 G HA2 -0.227 3.735 3.960 0.004 0.000 0.226 325 G HA3 -0.227 3.735 3.960 0.004 0.000 0.226 325 G C 0.261 175.177 174.900 0.027 0.000 0.992 325 G CA -0.198 44.917 45.100 0.026 0.000 0.632 325 G HN 0.746 nan 8.290 nan 0.000 0.511 326 C N 1.620 120.936 119.300 0.027 0.000 2.398 326 C HA 0.896 5.358 4.460 0.004 0.000 0.364 326 C C 1.052 176.054 174.990 0.020 0.000 1.219 326 C CA 0.551 59.583 59.018 0.024 0.000 2.312 326 C CB 0.968 28.721 27.740 0.022 0.000 2.428 326 C HN 0.943 nan 8.230 nan 0.000 0.564 327 T N -1.055 113.508 114.554 0.016 0.000 2.742 327 T HA 0.400 4.753 4.350 0.004 0.000 0.282 327 T C 0.311 174.983 174.700 -0.048 0.000 1.025 327 T CA -0.485 61.614 62.100 -0.001 0.000 1.020 327 T CB 0.951 69.838 68.868 0.030 0.000 1.317 327 T HN 0.515 nan 8.240 nan 0.000 0.538 328 E N -0.617 119.502 120.200 -0.135 0.000 2.472 328 E HA 0.044 4.396 4.350 0.004 0.000 0.200 328 E C 1.062 177.461 176.600 -0.334 0.000 1.046 328 E CA 1.050 57.299 56.400 -0.251 0.000 0.871 328 E CB -0.304 29.191 29.700 -0.341 0.000 0.806 328 E HN 0.766 nan 8.360 nan 0.000 0.533 329 H N -1.354 117.718 119.070 0.004 0.000 2.885 329 H HA 0.415 4.973 4.556 0.004 0.000 0.260 329 H C -0.092 175.237 175.328 0.002 0.000 0.985 329 H CA -0.162 55.887 56.048 0.003 0.000 1.210 329 H CB 1.313 31.077 29.762 0.003 0.000 1.466 329 H HN -0.006 nan 8.280 nan 0.000 0.493 330 I N 0.547 121.171 120.570 0.090 0.000 2.692 330 I HA 0.246 4.418 4.170 0.004 0.000 0.293 330 I C -1.396 174.739 176.117 0.030 0.000 1.200 330 I CA -0.980 60.353 61.300 0.056 0.000 1.036 330 I CB 1.707 39.742 38.000 0.059 0.000 1.258 330 I HN 0.130 nan 8.210 nan 0.000 0.421 331 C N 7.791 127.103 119.300 0.020 0.000 2.303 331 C HA 0.568 5.030 4.460 0.004 0.000 0.326 331 C C 0.642 175.644 174.990 0.020 0.000 1.285 331 C CA -0.538 58.488 59.018 0.014 0.000 1.675 331 C CB 0.664 28.404 27.740 0.001 0.000 2.289 331 C HN 0.832 nan 8.230 nan 0.000 0.512 332 M N 4.964 124.579 119.600 0.025 0.000 2.673 332 M HA 0.205 4.688 4.480 0.004 0.000 0.334 332 M C 1.731 178.056 176.300 0.041 0.000 1.211 332 M CA 0.044 55.363 55.300 0.032 0.000 0.962 332 M CB -0.020 32.597 32.600 0.030 0.000 1.343 332 M HN 1.001 nan 8.290 nan 0.000 0.511 333 G N 1.480 110.305 108.800 0.041 0.000 2.485 333 G HA2 -0.221 3.741 3.960 0.004 0.000 0.221 333 G HA3 -0.221 3.741 3.960 0.004 0.000 0.221 333 G C 1.423 176.385 174.900 0.103 0.000 1.115 333 G CA 1.564 46.701 45.100 0.061 0.000 0.751 333 G HN 0.589 nan 8.290 nan 0.000 0.567 334 S N -0.359 115.396 115.700 0.092 0.000 2.554 334 S HA 0.362 4.835 4.470 0.004 0.000 0.226 334 S C 0.587 175.253 174.600 0.110 0.000 0.980 334 S CA -0.666 57.607 58.200 0.121 0.000 0.939 334 S CB 0.164 63.418 63.200 0.089 0.000 0.832 334 S HN 0.022 nan 8.310 nan 0.000 0.486 335 I N 2.779 123.400 120.570 0.085 0.000 2.452 335 I HA 0.198 4.371 4.170 0.004 0.000 0.287 335 I C 1.659 177.833 176.117 0.095 0.000 1.079 335 I CA -0.076 61.266 61.300 0.070 0.000 1.387 335 I CB -0.164 37.860 38.000 0.041 0.000 1.404 335 I HN 0.286 nan 8.210 nan 0.000 0.522 336 M N 5.609 125.271 119.600 0.104 0.000 2.117 336 M HA -0.080 4.402 4.480 0.004 0.000 0.262 336 M C 0.409 176.721 176.300 0.020 0.000 1.065 336 M CA 1.832 57.214 55.300 0.137 0.000 1.114 336 M CB -0.086 32.581 32.600 0.112 0.000 1.361 336 M HN 0.403 nan 8.290 nan 0.000 0.408 337 L N 1.388 122.597 121.223 -0.025 0.000 2.457 337 L HA 0.339 4.682 4.340 0.004 0.000 0.252 337 L C -1.970 174.893 176.870 -0.012 0.000 1.132 337 L CA -1.496 53.312 54.840 -0.053 0.000 0.938 337 L CB 0.346 42.342 42.059 -0.105 0.000 1.246 337 L HN 0.049 nan 8.230 nan 0.000 0.476 349 R N 2.207 122.708 120.500 0.002 0.000 2.750 349 R HA 0.758 5.101 4.340 0.004 0.000 0.281 349 R C -0.369 175.943 176.300 0.020 0.000 0.972 349 R CA -0.528 55.578 56.100 0.009 0.000 0.912 349 R CB 2.492 32.795 30.300 0.005 0.000 1.187 349 R HN 0.602 nan 8.270 nan 0.000 0.464 350 T N 2.131 116.701 114.554 0.028 0.000 2.913 350 T HA 0.136 4.489 4.350 0.004 0.000 0.287 350 T C 1.135 175.865 174.700 0.050 0.000 1.008 350 T CA -0.629 61.492 62.100 0.034 0.000 1.067 350 T CB 1.319 70.205 68.868 0.031 0.000 0.996 350 T HN 0.430 nan 8.240 nan 0.000 0.513 351 K N 1.384 121.815 120.400 0.052 0.000 2.089 351 K HA -0.239 4.083 4.320 0.004 0.000 0.210 351 K C 1.846 178.494 176.600 0.081 0.000 1.048 351 K CA 1.910 58.238 56.287 0.068 0.000 0.926 351 K CB -0.238 32.290 32.500 0.047 0.000 0.714 351 K HN 0.660 nan 8.250 nan 0.000 0.448 352 D N 1.545 121.981 120.400 0.059 0.000 2.126 352 D HA -0.231 4.411 4.640 0.004 0.000 0.190 352 D C 2.011 178.357 176.300 0.077 0.000 1.001 352 D CA 1.992 56.028 54.000 0.059 0.000 0.841 352 D CB -0.019 40.806 40.800 0.041 0.000 0.949 352 D HN 0.477 nan 8.370 nan 0.000 0.446 353 Q N -0.930 118.911 119.800 0.068 0.000 2.424 353 Q HA 0.017 4.360 4.340 0.004 0.000 0.204 353 Q C 2.065 178.113 176.000 0.080 0.000 0.933 353 Q CA 0.197 56.039 55.803 0.066 0.000 0.929 353 Q CB -0.043 28.723 28.738 0.047 0.000 1.037 353 Q HN 0.352 nan 8.270 nan 0.000 0.511 354 L N 0.083 121.368 121.223 0.103 0.000 2.102 354 L HA 0.086 4.429 4.340 0.004 0.000 0.202 354 L C 2.048 178.997 176.870 0.132 0.000 1.076 354 L CA 1.247 56.161 54.840 0.123 0.000 0.761 354 L CB -0.513 41.633 42.059 0.146 0.000 0.921 354 L HN 0.168 nan 8.230 nan 0.000 0.444 355 F N 1.697 121.667 119.950 0.033 0.000 2.171 355 F HA -0.076 4.454 4.527 0.004 0.000 0.300 355 F C -0.620 175.188 175.800 0.013 0.000 1.090 355 F CA 1.347 59.346 58.000 -0.001 0.000 1.293 355 F CB -1.336 37.650 39.000 -0.024 0.000 1.013 355 F HN 0.171 nan 8.300 nan 0.000 0.486 356 P HA -0.196 nan 4.420 nan 0.000 0.215 356 P C 1.996 179.254 177.300 -0.069 0.000 1.153 356 P CA 1.761 64.852 63.100 -0.015 0.000 0.853 356 P CB -0.215 31.522 31.700 0.061 0.000 0.788 357 L N -0.865 120.345 121.223 -0.022 0.000 2.109 357 L HA -0.075 4.267 4.340 0.004 0.000 0.207 357 L C 2.776 179.661 176.870 0.024 0.000 1.086 357 L CA 1.358 56.210 54.840 0.020 0.000 0.760 357 L CB -1.225 40.861 42.059 0.046 0.000 0.910 357 L HN -0.075 nan 8.230 nan 0.000 0.437 358 A N 0.417 123.194 122.820 -0.071 0.000 1.858 358 A HA -0.262 4.060 4.320 0.004 0.000 0.216 358 A C 2.407 179.863 177.584 -0.213 0.000 1.190 358 A CA 2.051 54.010 52.037 -0.129 0.000 0.617 358 A CB -0.489 18.233 19.000 -0.463 0.000 0.827 358 A HN 0.314 nan 8.150 nan 0.000 0.443 359 K N -0.346 119.744 120.400 -0.517 0.000 2.032 359 K HA -0.238 4.084 4.320 0.004 0.000 0.209 359 K C 2.091 178.638 176.600 -0.088 0.000 1.048 359 K CA 1.858 57.889 56.287 -0.425 0.000 0.927 359 K CB -0.236 31.954 32.500 -0.516 0.000 0.712 359 K HN 0.613 nan 8.250 nan 0.000 0.441 360 E N -0.370 119.814 120.200 -0.026 0.000 2.049 360 E HA -0.245 4.108 4.350 0.004 0.000 0.198 360 E C 1.885 178.559 176.600 0.124 0.000 1.007 360 E CA 1.732 58.171 56.400 0.065 0.000 0.809 360 E CB -0.266 29.477 29.700 0.071 0.000 0.749 360 E HN 0.386 nan 8.360 nan 0.000 0.450 361 F N 1.028 120.992 119.950 0.023 0.000 2.126 361 F HA -0.188 4.341 4.527 0.004 0.000 0.299 361 F C 1.843 177.689 175.800 0.077 0.000 1.096 361 F CA 1.395 59.433 58.000 0.063 0.000 1.255 361 F CB -0.147 38.899 39.000 0.077 0.000 0.997 361 F HN 0.003 nan 8.300 nan 0.000 0.479 362 L N -0.282 120.889 121.223 -0.087 0.000 2.109 362 L HA -0.148 4.194 4.340 0.004 0.000 0.207 362 L C 2.151 179.037 176.870 0.026 0.000 1.086 362 L CA 1.027 55.824 54.840 -0.072 0.000 0.760 362 L CB -0.848 41.289 42.059 0.130 0.000 0.910 362 L HN 0.030 nan 8.230 nan 0.000 0.437 363 D N 0.184 120.650 120.400 0.111 0.000 2.106 363 D HA -0.236 4.406 4.640 0.004 0.000 0.191 363 D C 2.259 178.598 176.300 0.066 0.000 0.997 363 D CA 1.352 55.473 54.000 0.202 0.000 0.834 363 D CB -0.230 40.769 40.800 0.330 0.000 0.956 363 D HN 0.352 nan 8.370 nan 0.000 0.448 364 Q N -0.857 118.915 119.800 -0.047 0.000 2.030 364 Q HA -0.213 4.129 4.340 0.004 0.000 0.204 364 Q C 2.155 177.936 176.000 -0.365 0.000 0.986 364 Q CA 1.391 57.117 55.803 -0.128 0.000 0.843 364 Q CB -0.349 28.355 28.738 -0.058 0.000 0.904 364 Q HN 0.403 nan 8.270 nan 0.000 0.420 365 Y N 0.157 119.957 120.300 -0.833 0.000 2.081 365 Y HA -0.333 4.220 4.550 0.004 0.000 0.280 365 Y C 1.815 177.212 175.900 -0.839 0.000 1.163 365 Y CA 1.750 59.084 58.100 -1.277 0.000 1.135 365 Y CB -0.582 37.047 38.460 -1.385 0.000 0.970 365 Y HN 0.112 nan 8.280 nan 0.000 0.498 366 Y N -0.012 119.879 120.300 -0.682 0.000 2.224 366 Y HA -0.244 4.308 4.550 0.004 0.000 0.289 366 Y C 2.785 178.436 175.900 -0.416 0.000 1.146 366 Y CA 1.740 59.431 58.100 -0.681 0.000 1.182 366 Y CB -0.615 37.267 38.460 -0.963 0.000 0.983 366 Y HN 0.112 nan 8.280 nan 0.000 0.524 367 S N -0.307 115.330 115.700 -0.106 0.000 2.359 367 S HA -0.291 4.182 4.470 0.004 0.000 0.223 367 S C 2.307 176.808 174.600 -0.164 0.000 1.039 367 S CA 1.641 59.798 58.200 -0.070 0.000 1.042 367 S CB -0.912 62.236 63.200 -0.087 0.000 0.915 367 S HN 0.667 nan 8.310 nan 0.000 0.439 368 S N 3.077 118.624 115.700 -0.256 0.000 2.359 368 S HA -0.155 4.317 4.470 0.004 0.000 0.223 368 S C 1.857 176.331 174.600 -0.210 0.000 1.039 368 S CA 1.529 59.627 58.200 -0.170 0.000 1.042 368 S CB -1.053 62.099 63.200 -0.080 0.000 0.915 368 S HN 0.717 nan 8.310 nan 0.000 0.439 369 I N -1.660 118.651 120.570 -0.431 0.000 3.550 369 I HA 0.290 4.462 4.170 0.004 0.000 0.295 369 I C 0.328 176.323 176.117 -0.204 0.000 1.291 369 I CA 0.047 61.133 61.300 -0.358 0.000 1.298 369 I CB -0.818 36.828 38.000 -0.589 0.000 1.026 369 I HN 0.116 nan 8.210 nan 0.000 0.491 370 K N 1.711 122.023 120.400 -0.146 0.000 3.077 370 K HA -0.154 4.169 4.320 0.004 0.000 0.264 370 K C -0.089 176.501 176.600 -0.017 0.000 1.008 370 K CA 0.381 56.633 56.287 -0.058 0.000 0.740 370 K CB -0.869 31.607 32.500 -0.041 0.000 1.273 370 K HN 0.511 nan 8.250 nan 0.000 0.477 371 R N 0.077 120.576 120.500 -0.001 0.000 2.659 371 R HA 0.137 4.479 4.340 0.004 0.000 0.418 371 R C -0.194 176.173 176.300 0.112 0.000 1.076 371 R CA -0.373 55.773 56.100 0.078 0.000 1.093 371 R CB -0.086 30.303 30.300 0.149 0.000 1.400 371 R HN 0.189 nan 8.270 nan 0.000 0.583 372 F N 1.175 121.106 119.950 -0.032 0.000 2.543 372 F HA 0.283 4.813 4.527 0.004 0.000 0.375 372 F C 1.367 177.245 175.800 0.129 0.000 1.075 372 F CA 1.644 59.641 58.000 -0.006 0.000 1.225 372 F CB 0.680 39.662 39.000 -0.030 0.000 1.099 372 F HN 0.528 nan 8.300 nan 0.000 0.561 373 G N 3.086 111.818 108.800 -0.114 0.000 2.175 373 G HA2 -0.282 3.681 3.960 0.004 0.000 0.244 373 G HA3 -0.282 3.681 3.960 0.004 0.000 0.244 373 G C 0.262 175.101 174.900 -0.102 0.000 0.982 373 G CA 0.168 45.156 45.100 -0.186 0.000 0.641 373 G HN 1.164 nan 8.290 nan 0.000 0.527 374 S N -0.148 115.523 115.700 -0.048 0.000 2.584 374 S HA 0.440 4.913 4.470 0.004 0.000 0.270 374 S C 1.405 175.941 174.600 -0.107 0.000 1.346 374 S CA 0.669 58.840 58.200 -0.049 0.000 1.018 374 S CB 1.767 64.962 63.200 -0.008 0.000 0.899 374 S HN 0.471 nan 8.310 nan 0.000 0.542 375 K N 1.109 121.462 120.400 -0.078 0.000 2.044 375 K HA -0.216 4.106 4.320 0.004 0.000 0.210 375 K C 2.301 178.840 176.600 -0.101 0.000 1.049 375 K CA 1.557 57.792 56.287 -0.086 0.000 0.927 375 K CB -0.963 31.507 32.500 -0.050 0.000 0.713 375 K HN 0.804 nan 8.250 nan 0.000 0.443 376 A N 0.591 123.371 122.820 -0.067 0.000 1.917 376 A HA -0.256 4.066 4.320 0.004 0.000 0.219 376 A C 2.058 179.491 177.584 -0.251 0.000 1.182 376 A CA 1.941 53.948 52.037 -0.050 0.000 0.633 376 A CB -0.956 18.094 19.000 0.084 0.000 0.819 376 A HN 0.642 nan 8.150 nan 0.000 0.448 377 H N -1.410 117.256 119.070 -0.673 0.000 2.299 377 H HA -0.109 4.449 4.556 0.004 0.000 0.302 377 H C 2.122 177.095 175.328 -0.593 0.000 1.078 377 H CA 1.472 56.821 56.048 -1.165 0.000 1.323 377 H CB -0.077 29.093 29.762 -0.986 0.000 1.381 377 H HN 0.333 nan 8.280 nan 0.000 0.498 378 M N 0.903 120.239 119.600 -0.441 0.000 2.080 378 M HA -0.164 4.319 4.480 0.004 0.000 0.260 378 M C 1.733 177.904 176.300 -0.215 0.000 1.068 378 M CA 1.207 56.285 55.300 -0.370 0.000 1.109 378 M CB -0.869 31.563 32.600 -0.280 0.000 1.342 378 M HN 0.324 nan 8.290 nan 0.000 0.405 379 D N -0.176 120.131 120.400 -0.155 0.000 2.149 379 D HA -0.173 4.470 4.640 0.004 0.000 0.198 379 D C 2.115 178.383 176.300 -0.053 0.000 0.990 379 D CA 1.193 55.142 54.000 -0.084 0.000 0.839 379 D CB -0.299 40.469 40.800 -0.053 0.000 0.948 379 D HN 0.163 nan 8.370 nan 0.000 0.460 380 R N 0.549 121.012 120.500 -0.061 0.000 2.090 380 R HA 0.046 4.389 4.340 0.004 0.000 0.228 380 R C 2.257 178.564 176.300 0.012 0.000 1.110 380 R CA 0.713 56.820 56.100 0.012 0.000 0.973 380 R CB -0.682 29.670 30.300 0.086 0.000 0.869 380 R HN 0.184 nan 8.270 nan 0.000 0.440 381 L N 0.271 121.473 121.223 -0.035 0.000 1.994 381 L HA -0.179 4.164 4.340 0.004 0.000 0.208 381 L C 2.437 179.378 176.870 0.118 0.000 1.071 381 L CA 1.994 56.858 54.840 0.040 0.000 0.745 381 L CB -0.676 41.358 42.059 -0.042 0.000 0.892 381 L HN 0.302 nan 8.230 nan 0.000 0.431 382 E N 0.716 120.920 120.200 0.007 0.000 2.065 382 E HA -0.325 4.028 4.350 0.004 0.000 0.201 382 E C 2.054 178.652 176.600 -0.003 0.000 1.016 382 E CA 2.098 58.484 56.400 -0.024 0.000 0.818 382 E CB -0.204 29.465 29.700 -0.052 0.000 0.749 382 E HN 0.397 nan 8.360 nan 0.000 0.453 383 E N -0.442 119.764 120.200 0.010 0.000 2.077 383 E HA -0.166 4.186 4.350 0.004 0.000 0.193 383 E C 2.125 178.748 176.600 0.040 0.000 0.989 383 E CA 1.507 57.921 56.400 0.023 0.000 0.800 383 E CB 0.053 29.773 29.700 0.033 0.000 0.746 383 E HN 0.277 nan 8.360 nan 0.000 0.452 384 V N 1.844 121.783 119.914 0.041 0.000 2.307 384 V HA -0.280 3.842 4.120 0.004 0.000 0.245 384 V C 2.374 178.523 176.094 0.093 0.000 1.045 384 V CA 1.945 64.239 62.300 -0.010 0.000 1.024 384 V CB -0.882 30.814 31.823 -0.212 0.000 0.651 384 V HN 0.415 nan 8.190 nan 0.000 0.449 385 N N 0.249 119.064 118.700 0.191 0.000 2.027 385 N HA -0.310 4.432 4.740 0.004 0.000 0.200 385 N C 1.962 177.431 175.510 -0.069 0.000 1.042 385 N CA 2.202 55.207 53.050 -0.074 0.000 0.871 385 N CB -0.101 38.202 38.487 -0.307 0.000 1.063 385 N HN 0.478 nan 8.380 nan 0.000 0.438 386 K N 0.621 120.995 120.400 -0.044 0.000 2.063 386 K HA -0.172 4.150 4.320 0.004 0.000 0.208 386 K C 2.059 178.666 176.600 0.011 0.000 1.048 386 K CA 1.208 57.478 56.287 -0.028 0.000 0.928 386 K CB -0.167 32.322 32.500 -0.019 0.000 0.713 386 K HN 0.341 nan 8.250 nan 0.000 0.442 387 E N 0.955 121.182 120.200 0.045 0.000 2.051 387 E HA -0.192 4.160 4.350 0.004 0.000 0.192 387 E C 1.991 178.646 176.600 0.091 0.000 0.991 387 E CA 1.072 57.519 56.400 0.079 0.000 0.799 387 E CB -0.008 29.768 29.700 0.127 0.000 0.748 387 E HN 0.221 nan 8.360 nan 0.000 0.449 388 I N 1.490 122.127 120.570 0.111 0.000 2.127 388 I HA -0.339 3.833 4.170 0.004 0.000 0.241 388 I C 2.652 178.806 176.117 0.061 0.000 1.075 388 I CA 1.921 63.294 61.300 0.120 0.000 1.334 388 I CB -0.616 37.484 38.000 0.167 0.000 1.040 388 I HN 0.286 nan 8.210 nan 0.000 0.405 389 E N 0.499 120.710 120.200 0.019 0.000 2.118 389 E HA -0.266 4.086 4.350 0.004 0.000 0.195 389 E C 2.162 178.765 176.600 0.006 0.000 0.992 389 E CA 1.850 58.248 56.400 -0.004 0.000 0.804 389 E CB -0.354 29.322 29.700 -0.040 0.000 0.741 389 E HN 0.417 nan 8.360 nan 0.000 0.458 390 S N 0.233 115.940 115.700 0.012 0.000 2.388 390 S HA -0.081 4.392 4.470 0.004 0.000 0.223 390 S C 2.145 176.757 174.600 0.020 0.000 1.034 390 S CA 1.536 59.743 58.200 0.013 0.000 0.963 390 S CB -0.275 62.933 63.200 0.012 0.000 0.827 390 S HN 0.554 nan 8.310 nan 0.000 0.481 391 T N -3.479 111.095 114.554 0.033 0.000 2.985 391 T HA 0.378 4.731 4.350 0.004 0.000 0.254 391 T C 0.806 175.526 174.700 0.034 0.000 1.021 391 T CA 0.814 62.933 62.100 0.031 0.000 0.957 391 T CB 0.051 68.941 68.868 0.037 0.000 1.047 391 T HN 0.289 nan 8.240 nan 0.000 0.511 392 S N -0.304 115.424 115.700 0.048 0.000 3.018 392 S HA -0.137 4.336 4.470 0.004 0.000 0.274 392 S C 0.224 174.867 174.600 0.071 0.000 1.300 392 S CA 1.317 59.549 58.200 0.052 0.000 1.179 392 S CB -1.778 61.440 63.200 0.029 0.000 1.427 392 S HN 1.027 nan 8.310 nan 0.000 0.668 393 T N -1.049 113.562 114.554 0.095 0.000 2.626 393 T HA 0.732 5.085 4.350 0.004 0.000 0.299 393 T C -1.939 172.906 174.700 0.243 0.000 1.181 393 T CA 0.078 62.245 62.100 0.112 0.000 1.053 393 T CB 1.466 70.327 68.868 -0.012 0.000 1.566 393 T HN 0.728 nan 8.240 nan 0.000 0.486 394 Y N -0.735 119.571 120.300 0.009 0.000 2.689 394 Y HA 0.790 5.343 4.550 0.004 0.000 0.333 394 Y C -1.583 174.327 175.900 0.018 0.000 1.208 394 Y CA -1.262 56.853 58.100 0.026 0.000 1.055 394 Y CB 0.938 39.432 38.460 0.056 0.000 1.304 394 Y HN 0.372 nan 8.280 nan 0.000 0.455 395 Q N 2.236 122.090 119.800 0.089 0.000 2.312 395 Q HA 0.472 4.814 4.340 0.004 0.000 0.263 395 Q C -0.963 175.109 176.000 0.121 0.000 0.995 395 Q CA -0.790 55.019 55.803 0.009 0.000 0.853 395 Q CB 2.848 31.613 28.738 0.044 0.000 1.300 395 Q HN 0.796 nan 8.270 nan 0.000 0.448 396 L N 2.677 123.929 121.223 0.048 0.000 2.380 396 L HA 0.175 4.517 4.340 0.004 0.000 0.273 396 L C 0.754 177.663 176.870 0.065 0.000 1.138 396 L CA -0.443 54.460 54.840 0.105 0.000 0.832 396 L CB 0.335 42.426 42.059 0.054 0.000 1.124 396 L HN 0.222 nan 8.230 nan 0.000 0.454 397 K N 2.058 122.493 120.400 0.058 0.000 2.336 397 K HA -0.011 4.312 4.320 0.004 0.000 0.262 397 K C 0.504 177.089 176.600 -0.025 0.000 0.992 397 K CA -0.205 56.090 56.287 0.013 0.000 0.927 397 K CB 0.514 33.012 32.500 -0.004 0.000 0.956 397 K HN 0.456 nan 8.250 nan 0.000 0.495 398 D N 0.840 121.227 120.400 -0.022 0.000 2.126 398 D HA -0.191 4.452 4.640 0.004 0.000 0.190 398 D C 1.693 177.967 176.300 -0.043 0.000 1.001 398 D CA 2.549 56.528 54.000 -0.035 0.000 0.841 398 D CB -0.483 40.304 40.800 -0.021 0.000 0.949 398 D HN 0.769 nan 8.370 nan 0.000 0.446 399 T N -1.343 113.183 114.554 -0.046 0.000 2.849 399 T HA -0.166 4.187 4.350 0.004 0.000 0.270 399 T C 1.702 176.318 174.700 -0.141 0.000 1.066 399 T CA 1.315 63.390 62.100 -0.041 0.000 1.130 399 T CB -0.314 68.546 68.868 -0.014 0.000 0.864 399 T HN 0.259 nan 8.240 nan 0.000 0.481 400 E N 0.345 120.391 120.200 -0.257 0.000 2.170 400 E HA 0.163 4.515 4.350 0.004 0.000 0.191 400 E C 1.993 178.644 176.600 0.086 0.000 0.981 400 E CA 0.354 56.614 56.400 -0.234 0.000 0.830 400 E CB -0.160 29.445 29.700 -0.158 0.000 0.775 400 E HN 0.300 nan 8.360 nan 0.000 0.470 401 L N 1.188 122.404 121.223 -0.012 0.000 1.988 401 L HA -0.143 4.199 4.340 0.004 0.000 0.207 401 L C 2.065 178.913 176.870 -0.036 0.000 1.071 401 L CA 1.482 56.271 54.840 -0.084 0.000 0.744 401 L CB -0.279 41.687 42.059 -0.156 0.000 0.893 401 L HN 0.098 nan 8.230 nan 0.000 0.433 402 I N -1.341 119.225 120.570 -0.006 0.000 2.091 402 I HA -0.440 3.733 4.170 0.004 0.000 0.240 402 I C 2.449 178.660 176.117 0.156 0.000 1.046 402 I CA 2.335 63.658 61.300 0.038 0.000 1.306 402 I CB -0.640 37.382 38.000 0.035 0.000 1.018 402 I HN 0.405 nan 8.210 nan 0.000 0.404 403 Y N 1.526 121.901 120.300 0.125 0.000 2.128 403 Y HA -0.225 4.327 4.550 0.004 0.000 0.284 403 Y C 2.387 178.479 175.900 0.319 0.000 1.154 403 Y CA 1.806 60.062 58.100 0.260 0.000 1.149 403 Y CB -0.786 37.827 38.460 0.255 0.000 0.976 403 Y HN 0.109 nan 8.280 nan 0.000 0.505 404 G N -0.138 108.895 108.800 0.388 0.000 2.421 404 G HA2 -0.273 3.690 3.960 0.004 0.000 0.216 404 G HA3 -0.273 3.690 3.960 0.004 0.000 0.216 404 G C 1.795 176.693 174.900 -0.003 0.000 1.171 404 G CA 1.005 46.238 45.100 0.222 0.000 0.775 404 G HN 0.621 nan 8.290 nan 0.000 0.543 405 A N 0.693 123.494 122.820 -0.031 0.000 1.902 405 A HA 0.015 4.337 4.320 0.004 0.000 0.217 405 A C 2.301 179.931 177.584 0.077 0.000 1.181 405 A CA 1.972 53.974 52.037 -0.058 0.000 0.623 405 A CB -0.350 18.617 19.000 -0.054 0.000 0.818 405 A HN 0.375 nan 8.150 nan 0.000 0.443 406 K N -1.356 119.132 120.400 0.147 0.000 2.026 406 K HA -0.178 4.144 4.320 0.004 0.000 0.208 406 K C 1.982 178.668 176.600 0.143 0.000 1.048 406 K CA 1.847 58.294 56.287 0.266 0.000 0.929 406 K CB -0.312 32.361 32.500 0.289 0.000 0.713 406 K HN 0.647 nan 8.250 nan 0.000 0.439 407 H N -0.215 118.792 119.070 -0.105 0.000 2.428 407 H HA 0.025 4.584 4.556 0.004 0.000 0.296 407 H C 1.869 177.092 175.328 -0.175 0.000 1.062 407 H CA 1.224 57.115 56.048 -0.260 0.000 1.350 407 H CB -0.082 29.427 29.762 -0.422 0.000 1.403 407 H HN 0.262 nan 8.280 nan 0.000 0.533 408 A N 0.418 123.177 122.820 -0.102 0.000 1.908 408 A HA -0.217 4.106 4.320 0.004 0.000 0.218 408 A C 2.043 179.628 177.584 0.002 0.000 1.181 408 A CA 1.540 53.406 52.037 -0.284 0.000 0.627 408 A CB -0.971 17.494 19.000 -0.892 0.000 0.818 408 A HN 0.608 nan 8.150 nan 0.000 0.445 409 W N 0.782 122.075 121.300 -0.010 0.000 2.379 409 W HA -0.090 4.573 4.660 0.004 0.000 0.307 409 W C 2.345 178.835 176.519 -0.047 0.000 1.200 409 W CA 1.401 58.790 57.345 0.074 0.000 1.297 409 W CB -0.691 28.814 29.460 0.075 0.000 1.140 409 W HN 0.352 nan 8.180 nan 0.000 0.507 410 R N 0.200 120.631 120.500 -0.115 0.000 2.105 410 R HA -0.187 4.156 4.340 0.004 0.000 0.239 410 R C 1.402 177.539 176.300 -0.272 0.000 1.135 410 R CA 1.763 57.556 56.100 -0.512 0.000 0.967 410 R CB -0.491 29.120 30.300 -1.149 0.000 0.861 410 R HN 0.083 nan 8.270 nan 0.000 0.442 411 N N 0.005 118.615 118.700 -0.149 0.000 2.398 411 N HA 0.034 4.776 4.740 0.004 0.000 0.188 411 N C -0.640 174.853 175.510 -0.029 0.000 1.122 411 N CA 0.421 53.413 53.050 -0.096 0.000 0.866 411 N CB 0.814 39.257 38.487 -0.072 0.000 0.970 411 N HN 0.135 nan 8.380 nan 0.000 0.462 412 A N 0.866 123.720 122.820 0.057 0.000 2.539 412 A HA 0.224 4.546 4.320 0.004 0.000 0.306 412 A C 1.368 178.969 177.584 0.029 0.000 1.392 412 A CA -0.399 51.689 52.037 0.085 0.000 1.060 412 A CB -0.106 19.014 19.000 0.200 0.000 1.134 412 A HN 0.244 nan 8.150 nan 0.000 0.542 413 S N 2.628 118.300 115.700 -0.046 0.000 2.474 413 S HA -0.144 4.328 4.470 0.004 0.000 0.235 413 S C 1.397 175.957 174.600 -0.066 0.000 0.997 413 S CA 0.963 59.126 58.200 -0.061 0.000 0.949 413 S CB -0.218 62.906 63.200 -0.126 0.000 0.766 413 S HN 0.748 nan 8.310 nan 0.000 0.517 414 R N -0.209 120.221 120.500 -0.115 0.000 2.310 414 R HA 0.268 4.610 4.340 0.004 0.000 0.202 414 R C 0.170 176.489 176.300 0.031 0.000 0.933 414 R CA 0.056 56.096 56.100 -0.099 0.000 1.054 414 R CB -0.140 29.896 30.300 -0.439 0.000 0.985 414 R HN 0.446 nan 8.270 nan 0.000 0.489 415 C N 0.207 119.517 119.300 0.016 0.000 2.264 415 C HA 0.278 4.740 4.460 0.004 0.000 0.324 415 C C 1.744 176.702 174.990 -0.054 0.000 1.267 415 C CA -0.743 58.310 59.018 0.059 0.000 1.618 415 C CB 0.763 28.618 27.740 0.191 0.000 2.278 415 C HN 0.269 nan 8.230 nan 0.000 0.499 416 V N 5.839 125.675 119.914 -0.131 0.000 3.461 416 V HA 0.194 4.316 4.120 0.004 0.000 0.267 416 V C 1.829 177.934 176.094 0.019 0.000 1.186 416 V CA 2.083 64.201 62.300 -0.303 0.000 1.154 416 V CB -0.109 31.564 31.823 -0.250 0.000 0.802 416 V HN 1.090 nan 8.190 nan 0.000 0.474 417 G N -0.653 108.211 108.800 0.106 0.000 3.233 417 G HA2 0.022 3.984 3.960 0.004 0.000 0.227 417 G HA3 0.022 3.984 3.960 0.004 0.000 0.227 417 G C 1.291 176.246 174.900 0.092 0.000 1.175 417 G CA -0.306 44.879 45.100 0.142 0.000 0.781 417 G HN 0.446 nan 8.290 nan 0.000 0.542 418 R N -0.216 120.285 120.500 0.002 0.000 2.299 418 R HA 0.225 4.567 4.340 0.004 0.000 0.197 418 R C 2.017 177.834 176.300 -0.805 0.000 0.971 418 R CA -0.127 55.719 56.100 -0.423 0.000 1.030 418 R CB -0.121 30.030 30.300 -0.248 0.000 0.932 418 R HN 0.425 nan 8.270 nan 0.000 0.477 419 I N 1.127 121.331 120.570 -0.612 0.000 2.502 419 I HA -0.298 3.874 4.170 0.004 0.000 0.258 419 I C 1.384 177.315 176.117 -0.310 0.000 1.172 419 I CA 1.423 62.464 61.300 -0.433 0.000 1.430 419 I CB 0.188 38.152 38.000 -0.061 0.000 1.086 419 I HN 0.219 nan 8.210 nan 0.000 0.440 420 Q N 0.375 119.947 119.800 -0.380 0.000 2.425 420 Q HA -0.108 4.235 4.340 0.004 0.000 0.204 420 Q C 1.698 177.206 176.000 -0.819 0.000 0.933 420 Q CA 0.626 56.199 55.803 -0.382 0.000 0.939 420 Q CB -0.237 28.438 28.738 -0.104 0.000 1.044 420 Q HN 0.810 nan 8.270 nan 0.000 0.513 421 W N 1.330 121.874 121.300 -1.260 0.000 2.313 421 W HA -0.232 4.431 4.660 0.004 0.000 0.293 421 W C 1.323 177.497 176.519 -0.575 0.000 1.216 421 W CA 1.582 58.067 57.345 -1.434 0.000 1.223 421 W CB -1.236 27.593 29.460 -1.052 0.000 1.138 421 W HN 0.169 nan 8.180 nan 0.000 0.535 422 S N 0.793 115.660 115.700 -1.390 0.000 2.527 422 S HA 0.047 4.520 4.470 0.004 0.000 0.222 422 S C 0.505 174.816 174.600 -0.482 0.000 0.985 422 S CA 0.201 57.685 58.200 -1.193 0.000 0.921 422 S CB -0.301 61.999 63.200 -1.500 0.000 0.772 422 S HN 0.108 nan 8.310 nan 0.000 0.529 423 K N 1.580 121.805 120.400 -0.292 0.000 2.357 423 K HA 0.585 4.908 4.320 0.004 0.000 0.251 423 K C -1.300 175.368 176.600 0.113 0.000 1.069 423 K CA -0.254 55.994 56.287 -0.065 0.000 0.994 423 K CB 1.246 33.745 32.500 -0.001 0.000 1.411 423 K HN 0.273 nan 8.250 nan 0.000 0.450 424 L N 1.779 123.056 121.223 0.091 0.000 2.470 424 L HA 0.373 4.716 4.340 0.004 0.000 0.268 424 L C -1.472 175.383 176.870 -0.025 0.000 0.964 424 L CA -0.582 54.347 54.840 0.149 0.000 0.839 424 L CB 2.052 44.282 42.059 0.285 0.000 1.276 424 L HN 0.347 nan 8.230 nan 0.000 0.403 425 Q N 3.150 122.883 119.800 -0.111 0.000 2.307 425 Q HA 0.493 4.835 4.340 0.004 0.000 0.259 425 Q C -1.394 174.274 176.000 -0.554 0.000 0.998 425 Q CA -0.041 55.522 55.803 -0.400 0.000 0.923 425 Q CB 1.044 29.466 28.738 -0.527 0.000 1.196 425 Q HN 0.541 nan 8.270 nan 0.000 0.416 426 V N 6.133 125.744 119.914 -0.505 0.000 2.383 426 V HA 0.353 4.475 4.120 0.004 0.000 0.275 426 V C -0.536 175.221 176.094 -0.562 0.000 1.036 426 V CA -0.421 61.638 62.300 -0.401 0.000 0.889 426 V CB 0.218 31.911 31.823 -0.216 0.000 0.985 426 V HN 0.607 nan 8.190 nan 0.000 0.459 427 F N 2.803 122.622 119.950 -0.217 0.000 2.361 427 F HA 0.355 4.885 4.527 0.004 0.000 0.364 427 F C 0.484 176.118 175.800 -0.275 0.000 1.120 427 F CA -1.017 56.851 58.000 -0.220 0.000 1.102 427 F CB 1.022 39.899 39.000 -0.205 0.000 1.183 427 F HN 0.423 nan 8.300 nan 0.000 0.476 428 D N 3.287 123.650 120.400 -0.061 0.000 2.336 428 D HA 0.357 5.000 4.640 0.004 0.000 0.249 428 D C 0.030 176.159 176.300 -0.285 0.000 1.213 428 D CA 0.172 54.068 54.000 -0.173 0.000 0.870 428 D CB 1.177 41.915 40.800 -0.103 0.000 1.076 428 D HN 0.625 nan 8.370 nan 0.000 0.483 429 A N 4.672 127.161 122.820 -0.553 0.000 2.676 429 A HA 0.182 4.504 4.320 0.004 0.000 0.297 429 A C 1.489 178.779 177.584 -0.489 0.000 1.132 429 A CA -0.435 51.045 52.037 -0.928 0.000 0.972 429 A CB 0.067 17.978 19.000 -1.815 0.000 1.197 429 A HN 0.553 nan 8.150 nan 0.000 0.524 430 R N 0.477 120.821 120.500 -0.260 0.000 2.280 430 R HA -0.069 4.274 4.340 0.004 0.000 0.207 430 R C 0.643 176.893 176.300 -0.084 0.000 1.043 430 R CA 1.180 57.192 56.100 -0.147 0.000 1.006 430 R CB 0.034 30.298 30.300 -0.060 0.000 0.885 430 R HN 0.660 nan 8.270 nan 0.000 0.467 431 D N -0.840 119.544 120.400 -0.026 0.000 2.328 431 D HA -0.057 4.586 4.640 0.004 0.000 0.226 431 D C 0.249 176.624 176.300 0.125 0.000 1.066 431 D CA -0.209 53.827 54.000 0.060 0.000 0.861 431 D CB -0.413 40.446 40.800 0.098 0.000 0.912 431 D HN -0.001 nan 8.370 nan 0.000 0.521 432 C N 0.788 120.153 119.300 0.110 0.000 2.605 432 C HA 0.553 5.015 4.460 0.004 0.000 0.404 432 C C 1.754 176.927 174.990 0.306 0.000 1.284 432 C CA 0.589 59.773 59.018 0.276 0.000 2.199 432 C CB 0.383 28.351 27.740 0.379 0.000 2.647 432 C HN 0.576 nan 8.230 nan 0.000 0.604 433 T N -0.200 114.585 114.554 0.385 0.000 2.992 433 T HA 0.252 4.605 4.350 0.004 0.000 0.255 433 T C 0.294 175.183 174.700 0.314 0.000 0.938 433 T CA 0.630 62.972 62.100 0.404 0.000 0.895 433 T CB -0.187 68.825 68.868 0.241 0.000 1.221 433 T HN 0.883 nan 8.240 nan 0.000 0.512 434 T N -1.420 113.298 114.554 0.274 0.000 2.901 434 T HA 0.820 5.172 4.350 0.004 0.000 0.293 434 T C 1.429 176.219 174.700 0.149 0.000 1.084 434 T CA -0.216 61.988 62.100 0.173 0.000 1.008 434 T CB 1.551 70.536 68.868 0.194 0.000 1.170 434 T HN 0.122 nan 8.240 nan 0.000 0.509 435 A N 0.103 122.976 122.820 0.088 0.000 1.933 435 A HA -0.045 4.278 4.320 0.004 0.000 0.218 435 A C 1.977 179.484 177.584 -0.128 0.000 1.175 435 A CA 1.806 53.859 52.037 0.028 0.000 0.628 435 A CB -1.465 17.620 19.000 0.141 0.000 0.814 435 A HN 1.020 nan 8.150 nan 0.000 0.444 436 H N -0.782 118.310 119.070 0.037 0.000 2.353 436 H HA -0.037 4.522 4.556 0.004 0.000 0.300 436 H C 2.375 177.692 175.328 -0.018 0.000 1.090 436 H CA 1.635 57.648 56.048 -0.058 0.000 1.327 436 H CB -0.203 29.633 29.762 0.122 0.000 1.383 436 H HN 0.495 nan 8.280 nan 0.000 0.508 437 G N -0.002 108.913 108.800 0.191 0.000 2.421 437 G HA2 -0.254 3.709 3.960 0.004 0.000 0.216 437 G HA3 -0.254 3.709 3.960 0.004 0.000 0.216 437 G C 1.624 176.695 174.900 0.283 0.000 1.171 437 G CA 0.958 46.189 45.100 0.217 0.000 0.775 437 G HN 0.270 nan 8.290 nan 0.000 0.543 438 M N -0.422 119.301 119.600 0.205 0.000 2.080 438 M HA -0.014 4.468 4.480 0.004 0.000 0.260 438 M C 2.338 178.703 176.300 0.109 0.000 1.068 438 M CA 1.537 56.902 55.300 0.107 0.000 1.109 438 M CB -0.539 31.884 32.600 -0.295 0.000 1.342 438 M HN 0.291 nan 8.290 nan 0.000 0.405 439 F N 1.271 121.022 119.950 -0.331 0.000 2.091 439 F HA -0.343 4.186 4.527 0.004 0.000 0.299 439 F C 2.138 177.838 175.800 -0.167 0.000 1.103 439 F CA 2.179 59.921 58.000 -0.430 0.000 1.228 439 F CB -0.265 38.100 39.000 -1.057 0.000 0.984 439 F HN 0.192 nan 8.300 nan 0.000 0.477 440 N N -0.681 117.879 118.700 -0.232 0.000 2.084 440 N HA -0.251 4.491 4.740 0.004 0.000 0.190 440 N C 1.820 177.180 175.510 -0.250 0.000 1.030 440 N CA 1.897 54.752 53.050 -0.324 0.000 0.849 440 N CB -0.686 37.688 38.487 -0.188 0.000 1.012 440 N HN 0.481 nan 8.380 nan 0.000 0.423 441 Y N 0.318 120.577 120.300 -0.067 0.000 2.207 441 Y HA -0.120 4.433 4.550 0.004 0.000 0.287 441 Y C 2.062 177.919 175.900 -0.070 0.000 1.156 441 Y CA 1.111 59.186 58.100 -0.043 0.000 1.182 441 Y CB -0.043 38.492 38.460 0.126 0.000 0.979 441 Y HN 0.160 nan 8.280 nan 0.000 0.521 442 I N -1.766 118.880 120.570 0.126 0.000 2.286 442 I HA -0.314 3.859 4.170 0.004 0.000 0.245 442 I C 2.300 178.353 176.117 -0.106 0.000 1.104 442 I CA 0.635 61.955 61.300 0.033 0.000 1.397 442 I CB -0.511 37.510 38.000 0.036 0.000 1.072 442 I HN 0.297 nan 8.210 nan 0.000 0.417 443 C N 1.053 120.178 119.300 -0.292 0.000 2.398 443 C HA -0.176 4.286 4.460 0.004 0.000 0.276 443 C C 2.643 177.536 174.990 -0.162 0.000 1.222 443 C CA 1.032 59.871 59.018 -0.300 0.000 1.746 443 C CB -1.445 25.983 27.740 -0.519 0.000 2.039 443 C HN 0.559 nan 8.230 nan 0.000 0.470 444 N N -0.242 118.348 118.700 -0.183 0.000 2.120 444 N HA -0.140 4.602 4.740 0.004 0.000 0.188 444 N C 1.444 176.863 175.510 -0.151 0.000 1.024 444 N CA 1.473 54.410 53.050 -0.189 0.000 0.852 444 N CB -0.903 37.408 38.487 -0.294 0.000 1.003 444 N HN 0.763 nan 8.380 nan 0.000 0.424 445 H N 0.376 119.290 119.070 -0.260 0.000 2.290 445 H HA -0.056 4.503 4.556 0.004 0.000 0.298 445 H C 1.856 177.202 175.328 0.030 0.000 1.087 445 H CA 1.651 57.620 56.048 -0.133 0.000 1.291 445 H CB 0.112 29.837 29.762 -0.063 0.000 1.369 445 H HN -0.088 nan 8.280 nan 0.000 0.492 446 V N 0.859 120.894 119.914 0.202 0.000 2.343 446 V HA -0.240 3.883 4.120 0.004 0.000 0.247 446 V C 2.490 178.661 176.094 0.127 0.000 1.051 446 V CA 2.215 64.602 62.300 0.146 0.000 1.036 446 V CB -0.479 31.357 31.823 0.021 0.000 0.654 446 V HN 0.416 nan 8.190 nan 0.000 0.451 447 K N -1.000 119.447 120.400 0.079 0.000 2.062 447 K HA -0.207 4.116 4.320 0.004 0.000 0.205 447 K C 2.258 178.914 176.600 0.093 0.000 1.051 447 K CA 1.686 58.008 56.287 0.058 0.000 0.941 447 K CB -0.289 32.222 32.500 0.019 0.000 0.719 447 K HN 0.542 nan 8.250 nan 0.000 0.440 448 Y N 0.649 120.963 120.300 0.023 0.000 2.200 448 Y HA -0.181 4.371 4.550 0.004 0.000 0.290 448 Y C 1.917 177.881 175.900 0.107 0.000 1.137 448 Y CA 1.685 59.826 58.100 0.068 0.000 1.163 448 Y CB -0.213 38.308 38.460 0.103 0.000 0.988 448 Y HN 0.139 nan 8.280 nan 0.000 0.518 449 A N -0.698 122.298 122.820 0.293 0.000 1.897 449 A HA -0.118 4.204 4.320 0.004 0.000 0.215 449 A C 2.188 179.844 177.584 0.119 0.000 1.181 449 A CA 2.018 54.199 52.037 0.240 0.000 0.620 449 A CB -1.246 17.958 19.000 0.339 0.000 0.821 449 A HN 0.494 nan 8.150 nan 0.000 0.443 450 T N -0.118 114.500 114.554 0.105 0.000 2.674 450 T HA -0.134 4.218 4.350 0.004 0.000 0.265 450 T C 1.135 175.842 174.700 0.012 0.000 1.039 450 T CA 1.498 63.642 62.100 0.075 0.000 1.150 450 T CB -0.420 68.489 68.868 0.069 0.000 0.864 450 T HN 0.677 nan 8.240 nan 0.000 0.427 451 N N 1.007 119.684 118.700 -0.038 0.000 2.727 451 N HA -0.237 4.505 4.740 0.004 0.000 0.249 451 N C -0.267 175.212 175.510 -0.051 0.000 1.048 451 N CA 0.856 53.854 53.050 -0.086 0.000 0.714 451 N CB -1.525 36.868 38.487 -0.156 0.000 0.959 451 N HN 0.571 nan 8.380 nan 0.000 0.544 452 K N -2.949 117.434 120.400 -0.027 0.000 3.130 452 K HA -0.221 4.101 4.320 0.004 0.000 0.282 452 K C 1.027 177.610 176.600 -0.029 0.000 1.145 452 K CA 1.091 57.363 56.287 -0.025 0.000 0.831 452 K CB -1.856 30.626 32.500 -0.030 0.000 1.226 452 K HN 1.070 nan 8.250 nan 0.000 0.478 453 G N 0.776 109.566 108.800 -0.018 0.000 2.253 453 G HA2 -0.292 3.670 3.960 0.004 0.000 0.209 453 G HA3 -0.292 3.670 3.960 0.004 0.000 0.209 453 G C -0.102 174.785 174.900 -0.023 0.000 0.997 453 G CA 0.126 45.215 45.100 -0.018 0.000 0.640 453 G HN 0.434 nan 8.290 nan 0.000 0.496 454 N N 1.318 119.992 118.700 -0.042 0.000 3.188 454 N HA 0.404 5.146 4.740 0.004 0.000 0.279 454 N C 0.204 175.684 175.510 -0.049 0.000 1.213 454 N CA -0.665 52.343 53.050 -0.071 0.000 1.138 454 N CB -0.136 38.305 38.487 -0.077 0.000 1.417 454 N HN 0.139 nan 8.380 nan 0.000 0.526 455 L N 2.188 123.411 121.223 0.001 0.000 2.514 455 L HA 0.066 4.408 4.340 0.004 0.000 0.280 455 L C 0.679 177.672 176.870 0.204 0.000 1.223 455 L CA 1.017 55.939 54.840 0.137 0.000 0.864 455 L CB 0.247 42.488 42.059 0.303 0.000 1.118 455 L HN 0.371 nan 8.230 nan 0.000 0.494 456 R N 0.878 121.519 120.500 0.235 0.000 2.628 456 R HA 0.464 4.806 4.340 0.004 0.000 0.288 456 R C -0.560 175.940 176.300 0.333 0.000 0.980 456 R CA -0.699 55.567 56.100 0.276 0.000 0.891 456 R CB 1.841 32.187 30.300 0.077 0.000 1.188 456 R HN 0.733 nan 8.270 nan 0.000 0.450 457 S N 1.308 117.208 115.700 0.333 0.000 2.549 457 S HA 0.654 5.127 4.470 0.004 0.000 0.279 457 S C -0.087 174.585 174.600 0.121 0.000 1.321 457 S CA -0.509 57.788 58.200 0.161 0.000 1.054 457 S CB 1.507 64.764 63.200 0.095 0.000 0.899 457 S HN 0.718 nan 8.310 nan 0.000 0.497 458 A N 2.655 125.494 122.820 0.032 0.000 2.606 458 A HA 0.800 5.123 4.320 0.004 0.000 0.293 458 A C -1.146 176.424 177.584 -0.024 0.000 1.082 458 A CA -0.866 51.114 52.037 -0.095 0.000 0.685 458 A CB 1.255 20.140 19.000 -0.192 0.000 1.284 458 A HN 1.205 nan 8.150 nan 0.000 0.408 459 I N 0.397 120.956 120.570 -0.019 0.000 2.686 459 I HA 0.674 4.846 4.170 0.004 0.000 0.295 459 I C -1.026 175.185 176.117 0.157 0.000 1.114 459 I CA -0.168 61.243 61.300 0.185 0.000 1.038 459 I CB 2.445 40.527 38.000 0.137 0.000 1.238 459 I HN 0.592 nan 8.210 nan 0.000 0.420 460 T N 7.827 122.524 114.554 0.239 0.000 2.770 460 T HA 0.557 4.909 4.350 0.004 0.000 0.283 460 T C -0.342 174.190 174.700 -0.279 0.000 0.988 460 T CA -0.197 61.889 62.100 -0.022 0.000 0.957 460 T CB 0.796 69.646 68.868 -0.030 0.000 0.930 460 T HN 0.307 nan 8.240 nan 0.000 0.443 461 I N 4.179 124.499 120.570 -0.418 0.000 2.330 461 I HA 0.382 4.554 4.170 0.004 0.000 0.286 461 I C -0.410 175.420 176.117 -0.478 0.000 1.025 461 I CA -0.645 60.427 61.300 -0.380 0.000 1.197 461 I CB 0.430 38.178 38.000 -0.421 0.000 1.358 461 I HN 0.456 nan 8.210 nan 0.000 0.467 462 F N 6.746 126.631 119.950 -0.109 0.000 2.375 462 F HA 0.417 4.947 4.527 0.004 0.000 0.313 462 F C -1.809 173.866 175.800 -0.210 0.000 1.176 462 F CA -2.241 55.617 58.000 -0.237 0.000 1.142 462 F CB -0.136 38.772 39.000 -0.154 0.000 1.275 462 F HN 0.229 nan 8.300 nan 0.000 0.544 463 P HA -0.007 nan 4.420 nan 0.000 0.266 463 P C -1.000 176.219 177.300 -0.135 0.000 1.193 463 P CA -0.221 62.706 63.100 -0.288 0.000 0.770 463 P CB 0.238 31.588 31.700 -0.583 0.000 0.836 464 Q N 2.532 122.185 119.800 -0.245 0.000 2.417 464 Q HA 0.145 4.488 4.340 0.004 0.000 0.241 464 Q C 0.159 176.016 176.000 -0.240 0.000 1.008 464 Q CA -0.652 54.812 55.803 -0.565 0.000 0.901 464 Q CB 0.632 28.754 28.738 -1.027 0.000 1.259 464 Q HN 0.304 nan 8.270 nan 0.000 0.489 465 R N 0.531 120.898 120.500 -0.222 0.000 2.583 465 R HA -0.046 4.296 4.340 0.004 0.000 0.274 465 R C 0.260 176.506 176.300 -0.090 0.000 0.998 465 R CA 1.248 57.297 56.100 -0.086 0.000 1.081 465 R CB 0.467 30.712 30.300 -0.093 0.000 0.940 465 R HN 0.967 nan 8.270 nan 0.000 0.413 466 T N -0.591 113.954 114.554 -0.014 0.000 3.571 466 T HA 0.014 4.366 4.350 0.004 0.000 0.217 466 T C 0.873 175.570 174.700 -0.004 0.000 0.925 466 T CA 0.256 62.338 62.100 -0.030 0.000 1.376 466 T CB -0.210 68.631 68.868 -0.044 0.000 1.375 466 T HN 0.717 nan 8.240 nan 0.000 0.404 467 D N 0.864 121.289 120.400 0.041 0.000 2.369 467 D HA 0.283 4.926 4.640 0.004 0.000 0.211 467 D C 1.588 177.928 176.300 0.065 0.000 1.077 467 D CA 0.541 54.574 54.000 0.056 0.000 0.842 467 D CB -0.437 40.409 40.800 0.077 0.000 0.947 467 D HN 0.930 nan 8.370 nan 0.000 0.509 468 G N 1.012 109.854 108.800 0.070 0.000 2.168 468 G HA2 -0.379 3.584 3.960 0.004 0.000 0.263 468 G HA3 -0.379 3.584 3.960 0.004 0.000 0.263 468 G C 0.923 175.848 174.900 0.042 0.000 0.977 468 G CA 0.605 45.731 45.100 0.045 0.000 0.659 468 G HN 0.477 nan 8.290 nan 0.000 0.533 469 K N -0.937 119.516 120.400 0.088 0.000 2.353 469 K HA 0.256 4.578 4.320 0.004 0.000 0.195 469 K C 0.828 177.320 176.600 -0.181 0.000 1.031 469 K CA 0.377 56.650 56.287 -0.023 0.000 1.079 469 K CB 0.366 32.864 32.500 -0.004 0.000 0.857 469 K HN 0.510 nan 8.250 nan 0.000 0.535 470 H N 0.152 119.229 119.070 0.011 0.000 2.575 470 H HA 0.165 4.723 4.556 0.004 0.000 0.256 470 H C -1.047 174.301 175.328 0.033 0.000 1.162 470 H CA -0.785 55.270 56.048 0.013 0.000 0.969 470 H CB 0.283 30.069 29.762 0.041 0.000 1.796 470 H HN -0.003 nan 8.280 nan 0.000 0.607 471 D N 0.555 121.016 120.400 0.100 0.000 2.488 471 D HA -0.033 4.610 4.640 0.004 0.000 0.238 471 D C -0.076 176.271 176.300 0.079 0.000 1.138 471 D CA 0.456 54.533 54.000 0.129 0.000 0.873 471 D CB 0.381 41.226 40.800 0.074 0.000 1.183 471 D HN 0.109 nan 8.370 nan 0.000 0.458 472 F N 2.725 122.699 119.950 0.040 0.000 2.438 472 F HA 0.284 4.814 4.527 0.004 0.000 0.356 472 F C 1.111 176.923 175.800 0.019 0.000 1.099 472 F CA -0.003 58.004 58.000 0.012 0.000 1.185 472 F CB 0.550 39.567 39.000 0.027 0.000 1.115 472 F HN -0.125 nan 8.300 nan 0.000 0.526 473 R N 2.106 122.675 120.500 0.114 0.000 2.673 473 R HA 0.503 4.846 4.340 0.004 0.000 0.281 473 R C -1.586 174.813 176.300 0.164 0.000 0.991 473 R CA -1.006 55.175 56.100 0.135 0.000 0.896 473 R CB 2.026 32.395 30.300 0.115 0.000 1.201 473 R HN 0.313 nan 8.270 nan 0.000 0.457 474 V N 3.224 123.218 119.914 0.134 0.000 2.368 474 V HA 0.097 4.219 4.120 0.004 0.000 0.266 474 V C 0.544 176.783 176.094 0.241 0.000 1.045 474 V CA -0.413 61.972 62.300 0.141 0.000 0.899 474 V CB 0.822 32.678 31.823 0.055 0.000 1.006 474 V HN 0.728 nan 8.190 nan 0.000 0.470 475 W N 2.472 123.789 121.300 0.029 0.000 2.374 475 W HA -0.054 4.609 4.660 0.004 0.000 0.288 475 W C 1.065 177.576 176.519 -0.014 0.000 1.218 475 W CA -0.045 57.390 57.345 0.151 0.000 1.245 475 W CB -0.770 28.920 29.460 0.383 0.000 1.126 475 W HN 0.519 nan 8.180 nan 0.000 0.545 476 N N 0.016 118.691 118.700 -0.042 0.000 2.479 476 N HA 0.022 4.765 4.740 0.004 0.000 0.257 476 N C 1.336 176.659 175.510 -0.313 0.000 1.232 476 N CA 0.840 53.561 53.050 -0.549 0.000 0.920 476 N CB 0.766 39.014 38.487 -0.397 0.000 1.105 476 N HN -0.092 nan 8.380 nan 0.000 0.444 477 S N 0.992 116.490 115.700 -0.337 0.000 2.414 477 S HA -0.039 4.433 4.470 0.004 0.000 0.227 477 S C 0.297 174.785 174.600 -0.187 0.000 1.022 477 S CA 0.615 58.704 58.200 -0.185 0.000 0.958 477 S CB -0.016 63.133 63.200 -0.084 0.000 0.797 477 S HN 0.654 nan 8.310 nan 0.000 0.493 478 Q N -0.439 119.234 119.800 -0.213 0.000 2.433 478 Q HA 0.547 4.890 4.340 0.004 0.000 0.279 478 Q C 0.310 176.153 176.000 -0.261 0.000 1.105 478 Q CA -0.572 55.095 55.803 -0.225 0.000 0.815 478 Q CB 1.930 30.572 28.738 -0.160 0.000 1.403 478 Q HN 0.098 nan 8.270 nan 0.000 0.435 479 L N 0.451 121.516 121.223 -0.263 0.000 2.131 479 L HA 0.005 4.347 4.340 0.004 0.000 0.210 479 L C 0.462 177.168 176.870 -0.274 0.000 1.092 479 L CA 1.257 55.959 54.840 -0.230 0.000 0.759 479 L CB -0.012 41.910 42.059 -0.228 0.000 0.903 479 L HN 0.499 nan 8.230 nan 0.000 0.435 480 I N -0.253 120.067 120.570 -0.417 0.000 2.439 480 I HA 0.377 4.550 4.170 0.004 0.000 0.285 480 I C -0.273 175.228 176.117 -1.027 0.000 1.021 480 I CA -0.264 60.639 61.300 -0.662 0.000 1.091 480 I CB 1.569 39.137 38.000 -0.720 0.000 1.242 480 I HN 0.029 nan 8.210 nan 0.000 0.439 481 R N 4.305 124.338 120.500 -0.778 0.000 2.664 481 R HA 0.440 4.782 4.340 0.004 0.000 0.266 481 R C -1.733 174.339 176.300 -0.380 0.000 1.046 481 R CA -0.989 54.764 56.100 -0.578 0.000 0.885 481 R CB 2.452 32.617 30.300 -0.225 0.000 1.254 481 R HN 0.400 nan 8.270 nan 0.000 0.465 482 Y N 0.310 120.649 120.300 0.066 0.000 2.335 482 Y HA 0.469 5.021 4.550 0.004 0.000 0.323 482 Y C 0.923 176.906 175.900 0.138 0.000 1.224 482 Y CA -0.597 57.602 58.100 0.165 0.000 1.241 482 Y CB 1.328 39.982 38.460 0.323 0.000 1.235 482 Y HN 0.612 nan 8.280 nan 0.000 0.492 483 A N 1.276 124.289 122.820 0.321 0.000 2.366 483 A HA 0.601 4.923 4.320 0.004 0.000 0.249 483 A C 0.337 177.865 177.584 -0.093 0.000 1.084 483 A CA 0.212 52.282 52.037 0.054 0.000 0.794 483 A CB -0.159 18.878 19.000 0.062 0.000 1.034 483 A HN 0.876 nan 8.150 nan 0.000 0.491 484 G N -0.362 108.252 108.800 -0.311 0.000 2.590 484 G HA2 0.573 4.536 3.960 0.004 0.000 0.310 484 G HA3 0.573 4.536 3.960 0.004 0.000 0.310 484 G C -1.465 173.215 174.900 -0.367 0.000 1.347 484 G CA -0.249 44.721 45.100 -0.215 0.000 0.963 484 G HN 0.534 nan 8.290 nan 0.000 0.494 485 Y N 1.206 121.532 120.300 0.042 0.000 2.332 485 Y HA 0.386 4.939 4.550 0.004 0.000 0.326 485 Y C 0.345 176.250 175.900 0.009 0.000 0.978 485 Y CA -1.079 57.040 58.100 0.031 0.000 1.205 485 Y CB 2.364 40.840 38.460 0.027 0.000 1.131 485 Y HN 0.532 nan 8.280 nan 0.000 0.462 486 K N 3.466 123.937 120.400 0.118 0.000 2.297 486 K HA 0.262 4.585 4.320 0.004 0.000 0.286 486 K C -0.418 176.225 176.600 0.070 0.000 1.053 486 K CA -0.254 56.075 56.287 0.070 0.000 0.940 486 K CB 0.699 33.222 32.500 0.039 0.000 1.019 486 K HN 0.510 nan 8.250 nan 0.000 0.475 487 Q N 4.212 124.043 119.800 0.051 0.000 2.212 487 Q HA 0.201 4.543 4.340 0.004 0.000 0.238 487 Q C -1.719 174.293 176.000 0.020 0.000 0.955 487 Q CA -2.028 53.795 55.803 0.033 0.000 0.906 487 Q CB 0.607 29.358 28.738 0.021 0.000 1.215 487 Q HN 0.526 nan 8.270 nan 0.000 0.478 488 P HA -0.146 nan 4.420 nan 0.000 0.220 488 P C 0.510 177.813 177.300 0.005 0.000 1.148 488 P CA 1.277 64.381 63.100 0.006 0.000 0.803 488 P CB 0.125 31.825 31.700 -0.000 0.000 0.782 489 D N -1.596 118.807 120.400 0.004 0.000 2.363 489 D HA 0.038 4.680 4.640 0.004 0.000 0.220 489 D C 1.525 177.829 176.300 0.007 0.000 0.994 489 D CA 0.936 54.938 54.000 0.004 0.000 0.890 489 D CB -0.770 40.031 40.800 0.000 0.000 0.906 489 D HN 0.251 nan 8.370 nan 0.000 0.530 490 G N 0.004 108.811 108.800 0.011 0.000 2.258 490 G HA2 -0.286 3.677 3.960 0.004 0.000 0.233 490 G HA3 -0.286 3.677 3.960 0.004 0.000 0.233 490 G C 0.473 175.382 174.900 0.015 0.000 1.006 490 G CA 0.335 45.442 45.100 0.013 0.000 0.620 490 G HN 0.892 nan 8.290 nan 0.000 0.511 491 S N 0.438 116.146 115.700 0.014 0.000 2.573 491 S HA 0.556 5.029 4.470 0.004 0.000 0.277 491 S C 0.193 174.806 174.600 0.022 0.000 1.346 491 S CA 0.987 59.196 58.200 0.015 0.000 1.034 491 S CB 1.527 64.734 63.200 0.012 0.000 0.879 491 S HN 0.682 nan 8.310 nan 0.000 0.528 492 T N 2.562 117.127 114.554 0.018 0.000 2.859 492 T HA 0.504 4.857 4.350 0.004 0.000 0.281 492 T C -0.564 174.158 174.700 0.036 0.000 1.005 492 T CA -0.577 61.540 62.100 0.028 0.000 1.025 492 T CB 1.060 69.927 68.868 -0.001 0.000 0.977 492 T HN 0.610 nan 8.240 nan 0.000 0.458 493 L N 3.278 124.556 121.223 0.091 0.000 2.295 493 L HA 0.690 5.032 4.340 0.004 0.000 0.285 493 L C 0.710 177.682 176.870 0.170 0.000 1.035 493 L CA 1.009 55.917 54.840 0.113 0.000 0.806 493 L CB -0.057 42.065 42.059 0.104 0.000 1.214 493 L HN 0.974 nan 8.230 nan 0.000 0.426 494 G N 4.010 112.857 108.800 0.078 0.000 2.553 494 G HA2 -0.260 3.703 3.960 0.004 0.000 0.242 494 G HA3 -0.260 3.703 3.960 0.004 0.000 0.242 494 G C -0.583 174.161 174.900 -0.259 0.000 1.277 494 G CA 0.001 45.130 45.100 0.049 0.000 0.910 494 G HN 0.866 nan 8.290 nan 0.000 0.576 495 D N 1.429 121.725 120.400 -0.174 0.000 2.338 495 D HA 0.463 5.105 4.640 0.004 0.000 0.255 495 D C -0.862 175.357 176.300 -0.135 0.000 1.237 495 D CA -1.778 52.042 54.000 -0.300 0.000 0.883 495 D CB 1.172 42.089 40.800 0.195 0.000 1.087 495 D HN 0.010 nan 8.370 nan 0.000 0.485 496 P HA -0.038 nan 4.420 nan 0.000 0.223 496 P C 0.871 178.173 177.300 0.004 0.000 1.151 496 P CA 0.741 63.803 63.100 -0.063 0.000 0.787 496 P CB 0.269 31.930 31.700 -0.064 0.000 0.788 497 A N -0.253 122.589 122.820 0.037 0.000 2.070 497 A HA -0.143 4.180 4.320 0.004 0.000 0.220 497 A C 1.725 179.372 177.584 0.105 0.000 1.159 497 A CA 1.482 53.572 52.037 0.088 0.000 0.656 497 A CB -0.881 18.196 19.000 0.129 0.000 0.800 497 A HN 0.148 nan 8.150 nan 0.000 0.453 498 N N -0.527 118.229 118.700 0.092 0.000 2.214 498 N HA 0.139 4.881 4.740 0.004 0.000 0.214 498 N C 1.184 176.730 175.510 0.061 0.000 1.132 498 N CA 0.254 53.372 53.050 0.113 0.000 0.856 498 N CB 0.581 39.147 38.487 0.132 0.000 1.020 498 N HN 0.205 nan 8.380 nan 0.000 0.509 499 V N 1.083 121.009 119.914 0.020 0.000 2.255 499 V HA -0.277 3.845 4.120 0.004 0.000 0.247 499 V C 2.591 178.659 176.094 -0.042 0.000 1.051 499 V CA 1.818 64.101 62.300 -0.029 0.000 1.018 499 V CB -0.420 31.398 31.823 -0.009 0.000 0.641 499 V HN 0.373 nan 8.190 nan 0.000 0.445 500 Q N -1.053 118.738 119.800 -0.015 0.000 2.061 500 Q HA -0.256 4.087 4.340 0.004 0.000 0.204 500 Q C 2.210 178.074 176.000 -0.226 0.000 0.984 500 Q CA 2.370 58.118 55.803 -0.092 0.000 0.846 500 Q CB -0.235 28.487 28.738 -0.026 0.000 0.902 500 Q HN 0.633 nan 8.270 nan 0.000 0.421 501 F N 0.959 120.726 119.950 -0.305 0.000 2.134 501 F HA -0.208 4.322 4.527 0.004 0.000 0.299 501 F C 2.211 177.870 175.800 -0.234 0.000 1.097 501 F CA 1.945 59.733 58.000 -0.354 0.000 1.264 501 F CB -0.561 38.337 39.000 -0.171 0.000 1.001 501 F HN 0.019 nan 8.300 nan 0.000 0.479 502 T N 0.221 114.651 114.554 -0.207 0.000 2.699 502 T HA -0.240 4.113 4.350 0.004 0.000 0.268 502 T C 1.745 176.317 174.700 -0.212 0.000 1.036 502 T CA 1.925 63.878 62.100 -0.245 0.000 1.147 502 T CB -0.389 68.354 68.868 -0.208 0.000 0.862 502 T HN 0.424 nan 8.240 nan 0.000 0.446 503 E N 0.319 120.404 120.200 -0.191 0.000 2.110 503 E HA -0.066 4.287 4.350 0.004 0.000 0.193 503 E C 2.168 178.653 176.600 -0.191 0.000 0.988 503 E CA 0.889 57.205 56.400 -0.139 0.000 0.804 503 E CB -0.260 29.366 29.700 -0.123 0.000 0.745 503 E HN 0.511 nan 8.360 nan 0.000 0.458 504 I N 0.577 120.955 120.570 -0.321 0.000 2.202 504 I HA -0.291 3.881 4.170 0.004 0.000 0.242 504 I C 2.512 178.447 176.117 -0.303 0.000 1.091 504 I CA 0.548 61.665 61.300 -0.304 0.000 1.368 504 I CB -0.328 37.463 38.000 -0.349 0.000 1.058 504 I HN 0.215 nan 8.210 nan 0.000 0.410 505 C N 1.017 120.027 119.300 -0.483 0.000 2.376 505 C HA -0.218 4.245 4.460 0.004 0.000 0.275 505 C C 2.755 177.715 174.990 -0.050 0.000 1.200 505 C CA 0.994 59.783 59.018 -0.382 0.000 1.756 505 C CB -0.954 26.424 27.740 -0.603 0.000 2.050 505 C HN 0.439 nan 8.230 nan 0.000 0.460 506 I N -0.033 120.568 120.570 0.051 0.000 2.286 506 I HA -0.257 3.916 4.170 0.004 0.000 0.248 506 I C 2.791 178.910 176.117 0.004 0.000 1.115 506 I CA 1.516 62.884 61.300 0.113 0.000 1.392 506 I CB -0.653 37.409 38.000 0.102 0.000 1.065 506 I HN 0.481 nan 8.210 nan 0.000 0.418 507 Q N 0.472 120.237 119.800 -0.058 0.000 2.170 507 Q HA -0.219 4.123 4.340 0.004 0.000 0.203 507 Q C 1.856 177.802 176.000 -0.091 0.000 0.976 507 Q CA 1.137 56.889 55.803 -0.085 0.000 0.858 507 Q CB 0.147 28.812 28.738 -0.120 0.000 0.907 507 Q HN 0.466 nan 8.270 nan 0.000 0.433 508 Q N -1.341 118.402 119.800 -0.095 0.000 2.482 508 Q HA 0.043 4.385 4.340 0.004 0.000 0.209 508 Q C 1.052 177.008 176.000 -0.073 0.000 0.961 508 Q CA 0.976 56.719 55.803 -0.101 0.000 0.945 508 Q CB 0.882 29.535 28.738 -0.143 0.000 1.012 508 Q HN 0.606 nan 8.270 nan 0.000 0.515 509 G N -0.510 108.273 108.800 -0.029 0.000 2.231 509 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 -0.313 174.618 174.900 0.052 0.000 0.996 509 G CA -0.260 44.831 45.100 -0.014 0.000 0.645 509 G HN 0.295 nan 8.290 nan 0.000 0.498 510 W N 4.044 125.270 121.300 -0.123 0.000 2.409 510 W HA 0.461 5.124 4.660 0.004 0.000 0.338 510 W C 0.139 176.625 176.519 -0.054 0.000 1.273 510 W CA 0.007 57.296 57.345 -0.094 0.000 1.299 510 W CB 0.598 29.997 29.460 -0.101 0.000 1.192 510 W HN -0.021 nan 8.180 nan 0.000 0.565 511 K N 6.424 126.562 120.400 -0.436 0.000 2.268 511 K HA 0.477 4.800 4.320 0.004 0.000 0.276 511 K C -0.206 175.798 176.600 -0.992 0.000 1.080 511 K CA -0.407 55.573 56.287 -0.513 0.000 0.910 511 K CB 0.661 32.984 32.500 -0.295 0.000 1.163 511 K HN 0.443 nan 8.250 nan 0.000 0.465 512 A N 4.959 127.248 122.820 -0.884 0.000 2.309 512 A HA 0.383 4.706 4.320 0.004 0.000 0.290 512 A C -1.346 175.923 177.584 -0.525 0.000 1.206 512 A CA -1.138 50.272 52.037 -1.045 0.000 0.850 512 A CB 0.293 19.048 19.000 -0.408 0.000 1.118 512 A HN 0.363 nan 8.150 nan 0.000 0.523 513 P HA -0.121 nan 4.420 nan 0.000 0.218 513 P C -0.031 177.119 177.300 -0.250 0.000 1.148 513 P CA 0.621 63.597 63.100 -0.207 0.000 0.822 513 P CB 0.004 31.672 31.700 -0.054 0.000 0.784 514 R N -1.728 118.541 120.500 -0.385 0.000 3.246 514 R HA -0.071 4.271 4.340 0.004 0.000 0.260 514 R C 0.561 176.595 176.300 -0.443 0.000 1.034 514 R CA 0.225 55.799 56.100 -0.877 0.000 0.691 514 R CB -2.474 27.413 30.300 -0.688 0.000 1.186 514 R HN 0.391 nan 8.270 nan 0.000 0.416 515 G N -0.618 108.093 108.800 -0.150 0.000 3.108 515 G HA2 0.437 4.399 3.960 0.004 0.000 0.268 515 G HA3 0.437 4.399 3.960 0.004 0.000 0.268 515 G C 0.182 175.126 174.900 0.074 0.000 1.361 515 G CA -0.611 44.474 45.100 -0.025 0.000 1.047 515 G HN 0.181 nan 8.290 nan 0.000 0.540 516 R N -1.540 118.950 120.500 -0.017 0.000 2.235 516 R HA 0.160 4.503 4.340 0.004 0.000 0.213 516 R C -0.009 175.947 176.300 -0.573 0.000 1.059 516 R CA 1.021 56.974 56.100 -0.244 0.000 0.997 516 R CB -0.155 29.922 30.300 -0.373 0.000 0.884 516 R HN 0.352 nan 8.270 nan 0.000 0.462 517 F N 0.571 120.537 119.950 0.026 0.000 2.541 517 F HA 0.256 4.785 4.527 0.004 0.000 0.368 517 F C -1.061 174.823 175.800 0.139 0.000 1.530 517 F CA -1.149 56.672 58.000 -0.299 0.000 1.102 517 F CB 0.824 39.483 39.000 -0.570 0.000 1.382 517 F HN -0.188 nan 8.300 nan 0.000 0.541 518 D N 1.730 122.413 120.400 0.472 0.000 2.325 518 D HA 0.161 4.803 4.640 0.004 0.000 0.251 518 D C 0.212 176.871 176.300 0.599 0.000 1.196 518 D CA 0.133 54.450 54.000 0.528 0.000 0.866 518 D CB 2.122 43.270 40.800 0.580 0.000 1.101 518 D HN -0.059 nan 8.370 nan 0.000 0.476 519 V N 4.177 124.374 119.914 0.472 0.000 2.450 519 V HA -0.021 4.101 4.120 0.004 0.000 0.281 519 V C 1.040 177.215 176.094 0.135 0.000 1.019 519 V CA -0.307 62.123 62.300 0.217 0.000 1.062 519 V CB -0.040 31.856 31.823 0.121 0.000 0.979 519 V HN 0.365 nan 8.190 nan 0.000 0.477 520 L N 8.659 129.863 121.223 -0.031 0.000 2.499 520 L HA 0.164 4.506 4.340 0.004 0.000 0.281 520 L C -1.670 175.028 176.870 -0.288 0.000 1.234 520 L CA -1.009 53.659 54.840 -0.287 0.000 0.839 520 L CB 0.108 42.082 42.059 -0.142 0.000 1.104 520 L HN 0.465 nan 8.230 nan 0.000 0.500 521 P HA 0.180 nan 4.420 nan 0.000 0.278 521 P C -0.751 176.470 177.300 -0.132 0.000 1.238 521 P CA -0.470 62.428 63.100 -0.337 0.000 0.794 521 P CB 0.882 32.203 31.700 -0.632 0.000 0.955 522 L N 2.245 123.478 121.223 0.016 0.000 2.426 522 L HA 0.189 4.532 4.340 0.004 0.000 0.271 522 L C 0.582 177.519 176.870 0.111 0.000 1.169 522 L CA -0.440 54.468 54.840 0.114 0.000 0.836 522 L CB 0.134 42.315 42.059 0.204 0.000 1.112 522 L HN 0.277 nan 8.230 nan 0.000 0.465 523 L N 4.876 126.204 121.223 0.175 0.000 2.342 523 L HA 0.543 4.886 4.340 0.004 0.000 0.276 523 L C -0.929 175.942 176.870 0.002 0.000 0.997 523 L CA -0.020 54.849 54.840 0.049 0.000 0.838 523 L CB 1.210 43.345 42.059 0.127 0.000 1.224 523 L HN 0.346 nan 8.230 nan 0.000 0.416 524 L N 4.518 125.699 121.223 -0.070 0.000 2.385 524 L HA 0.585 4.928 4.340 0.004 0.000 0.273 524 L C -0.540 176.209 176.870 -0.201 0.000 0.990 524 L CA -0.565 54.238 54.840 -0.061 0.000 0.821 524 L CB 1.995 44.079 42.059 0.041 0.000 1.279 524 L HN 0.583 nan 8.230 nan 0.000 0.412 525 Q N 2.824 122.498 119.800 -0.210 0.000 2.333 525 Q HA 0.763 5.105 4.340 0.004 0.000 0.265 525 Q C -1.302 174.492 176.000 -0.343 0.000 0.989 525 Q CA -0.564 55.076 55.803 -0.272 0.000 0.842 525 Q CB 2.052 30.710 28.738 -0.132 0.000 1.262 525 Q HN 0.778 nan 8.270 nan 0.000 0.451 526 A N 4.208 126.753 122.820 -0.459 0.000 2.330 526 A HA 0.368 4.691 4.320 0.004 0.000 0.327 526 A C 0.142 177.169 177.584 -0.927 0.000 1.155 526 A CA -0.425 51.050 52.037 -0.937 0.000 0.803 526 A CB 0.761 19.468 19.000 -0.487 0.000 1.208 526 A HN 1.120 nan 8.150 nan 0.000 0.477 527 N N 0.876 118.657 118.700 -1.531 0.000 2.721 527 N HA -0.260 4.482 4.740 0.004 0.000 0.249 527 N C 1.022 176.403 175.510 -0.214 0.000 1.072 527 N CA 1.407 54.170 53.050 -0.478 0.000 0.710 527 N CB -0.665 37.743 38.487 -0.131 0.000 0.993 527 N HN 2.211 nan 8.380 nan 0.000 0.547 528 G N -1.190 107.464 108.800 -0.243 0.000 2.184 528 G HA2 -0.328 3.634 3.960 0.004 0.000 0.264 528 G HA3 -0.328 3.634 3.960 0.004 0.000 0.264 528 G C 0.181 175.024 174.900 -0.095 0.000 0.975 528 G CA 0.552 45.564 45.100 -0.147 0.000 0.642 528 G HN 0.600 nan 8.290 nan 0.000 0.536 529 N N 1.293 119.900 118.700 -0.156 0.000 2.399 529 N HA 0.286 5.028 4.740 0.004 0.000 0.250 529 N C -0.025 175.380 175.510 -0.176 0.000 1.272 529 N CA -0.220 52.760 53.050 -0.117 0.000 0.928 529 N CB 0.300 38.712 38.487 -0.124 0.000 1.158 529 N HN 0.186 nan 8.380 nan 0.000 0.463 530 D N 1.302 121.610 120.400 -0.152 0.000 2.506 530 D HA 0.081 4.723 4.640 0.004 0.000 0.234 530 D C -1.786 174.247 176.300 -0.446 0.000 1.143 530 D CA -0.241 53.548 54.000 -0.353 0.000 0.871 530 D CB 0.099 40.846 40.800 -0.090 0.000 1.190 530 D HN 0.293 nan 8.370 nan 0.000 0.459 531 P HA 0.247 nan 4.420 nan 0.000 0.278 531 P C -0.813 176.222 177.300 -0.441 0.000 1.266 531 P CA -0.517 62.177 63.100 -0.676 0.000 0.807 531 P CB 1.235 32.160 31.700 -1.293 0.000 1.094 532 E N 0.293 120.281 120.200 -0.354 0.000 2.266 532 E HA 0.454 4.806 4.350 0.004 0.000 0.268 532 E C -0.543 175.690 176.600 -0.612 0.000 0.879 532 E CA -0.962 55.173 56.400 -0.441 0.000 0.762 532 E CB 1.674 31.107 29.700 -0.445 0.000 1.199 532 E HN 0.312 nan 8.360 nan 0.000 0.422 533 L N 2.164 122.965 121.223 -0.704 0.000 2.417 533 L HA 0.433 4.775 4.340 0.004 0.000 0.268 533 L C -0.734 175.466 176.870 -1.117 0.000 1.158 533 L CA 0.028 54.486 54.840 -0.637 0.000 0.819 533 L CB 0.188 42.014 42.059 -0.387 0.000 1.112 533 L HN 0.481 nan 8.230 nan 0.000 0.458 534 F N 0.460 120.210 119.950 -0.335 0.000 2.604 534 F HA 0.269 4.799 4.527 0.004 0.000 0.316 534 F C -0.219 175.396 175.800 -0.308 0.000 1.136 534 F CA -0.637 57.036 58.000 -0.545 0.000 0.989 534 F CB 1.689 40.075 39.000 -1.024 0.000 1.258 534 F HN 0.355 nan 8.300 nan 0.000 0.451 535 Q N 4.014 123.790 119.800 -0.040 0.000 2.274 535 Q HA 0.524 4.867 4.340 0.004 0.000 0.256 535 Q C -0.566 175.594 176.000 0.267 0.000 0.927 535 Q CA -0.563 55.308 55.803 0.113 0.000 0.939 535 Q CB 1.091 29.919 28.738 0.149 0.000 1.201 535 Q HN 0.697 nan 8.270 nan 0.000 0.426 536 I N 6.491 127.237 120.570 0.294 0.000 2.710 536 I HA 0.045 4.217 4.170 0.004 0.000 0.286 536 I C -1.939 174.316 176.117 0.230 0.000 1.181 536 I CA -1.746 59.744 61.300 0.318 0.000 1.430 536 I CB 0.446 38.539 38.000 0.155 0.000 1.367 536 I HN 0.511 nan 8.210 nan 0.000 0.577 537 P HA 0.106 nan 4.420 nan 0.000 0.271 537 P C -2.113 175.250 177.300 0.105 0.000 1.226 537 P CA -1.167 62.023 63.100 0.150 0.000 0.765 537 P CB 0.212 31.982 31.700 0.118 0.000 0.835 538 P HA -0.209 nan 4.420 nan 0.000 0.218 538 P C 1.311 178.653 177.300 0.070 0.000 1.148 538 P CA 1.379 64.535 63.100 0.092 0.000 0.822 538 P CB -0.203 31.555 31.700 0.097 0.000 0.784 539 E N -0.531 119.705 120.200 0.060 0.000 2.409 539 E HA -0.124 4.229 4.350 0.004 0.000 0.198 539 E C 1.368 177.990 176.600 0.036 0.000 1.024 539 E CA 0.915 57.342 56.400 0.044 0.000 0.861 539 E CB -0.826 28.896 29.700 0.038 0.000 0.788 539 E HN 0.214 nan 8.360 nan 0.000 0.521 540 L N 0.950 122.196 121.223 0.039 0.000 2.375 540 L HA 0.065 4.408 4.340 0.004 0.000 0.215 540 L C 0.774 177.663 176.870 0.033 0.000 1.108 540 L CA 0.470 55.327 54.840 0.028 0.000 0.830 540 L CB 0.384 42.453 42.059 0.016 0.000 0.959 540 L HN -0.100 nan 8.230 nan 0.000 0.457 541 V N 1.777 121.716 119.914 0.041 0.000 2.338 541 V HA 0.121 4.244 4.120 0.004 0.000 0.255 541 V C 0.129 176.256 176.094 0.054 0.000 1.082 541 V CA -0.689 61.635 62.300 0.041 0.000 0.951 541 V CB 0.598 32.446 31.823 0.041 0.000 1.102 541 V HN 0.011 nan 8.190 nan 0.000 0.489 542 L N 5.702 126.958 121.223 0.056 0.000 2.410 542 L HA 0.364 4.706 4.340 0.004 0.000 0.273 542 L C 0.245 177.148 176.870 0.055 0.000 1.144 542 L CA 0.866 55.730 54.840 0.040 0.000 0.863 542 L CB 0.309 42.385 42.059 0.029 0.000 1.140 542 L HN 0.642 nan 8.230 nan 0.000 0.463 543 E N 3.293 123.507 120.200 0.022 0.000 2.312 543 E HA 0.576 4.929 4.350 0.004 0.000 0.267 543 E C -1.479 175.075 176.600 -0.077 0.000 0.894 543 E CA -0.962 55.453 56.400 0.026 0.000 0.773 543 E CB 2.485 32.236 29.700 0.084 0.000 1.241 543 E HN 0.352 nan 8.360 nan 0.000 0.432 544 V N 3.223 123.064 119.914 -0.122 0.000 2.407 544 V HA 0.306 4.429 4.120 0.004 0.000 0.291 544 V C -2.391 173.680 176.094 -0.037 0.000 1.018 544 V CA -2.108 60.077 62.300 -0.191 0.000 0.842 544 V CB 1.247 32.736 31.823 -0.558 0.000 0.996 544 V HN 0.540 nan 8.190 nan 0.000 0.426 545 P HA 0.249 nan 4.420 nan 0.000 0.271 545 P C -0.675 176.675 177.300 0.083 0.000 1.216 545 P CA -0.125 62.983 63.100 0.013 0.000 0.771 545 P CB 0.572 32.277 31.700 0.009 0.000 0.864 546 I N 4.429 125.088 120.570 0.148 0.000 2.304 546 I HA 0.309 4.482 4.170 0.004 0.000 0.291 546 I C 1.062 177.373 176.117 0.324 0.000 1.018 546 I CA -0.372 61.085 61.300 0.263 0.000 1.260 546 I CB 0.228 38.469 38.000 0.403 0.000 1.390 546 I HN 0.436 nan 8.210 nan 0.000 0.475 547 R N 5.522 126.161 120.500 0.232 0.000 2.888 547 R HA 0.528 4.871 4.340 0.004 0.000 0.266 547 R C -1.165 175.151 176.300 0.028 0.000 1.020 547 R CA -0.679 55.558 56.100 0.228 0.000 0.963 547 R CB 2.015 32.437 30.300 0.203 0.000 1.197 547 R HN 0.575 nan 8.270 nan 0.000 0.481 548 H N 1.380 120.321 119.070 -0.216 0.000 2.469 548 H HA 0.309 4.867 4.556 0.004 0.000 0.342 548 H C -1.804 173.226 175.328 -0.496 0.000 1.115 548 H CA -2.033 53.730 56.048 -0.476 0.000 1.204 548 H CB 2.440 31.824 29.762 -0.630 0.000 1.492 548 H HN 0.275 nan 8.280 nan 0.000 0.499 549 P HA -0.109 nan 4.420 nan 0.000 0.216 549 P C 0.603 177.585 177.300 -0.530 0.000 1.150 549 P CA 1.451 63.845 63.100 -1.176 0.000 0.837 549 P CB 0.616 31.514 31.700 -1.335 0.000 0.786 550 K N -2.293 117.883 120.400 -0.373 0.000 2.350 550 K HA 0.135 4.457 4.320 0.004 0.000 0.196 550 K C 0.231 176.747 176.600 -0.140 0.000 1.084 550 K CA 0.141 56.265 56.287 -0.271 0.000 0.967 550 K CB 0.192 32.446 32.500 -0.411 0.000 0.950 550 K HN 0.047 nan 8.250 nan 0.000 0.512 551 F N 2.552 122.478 119.950 -0.041 0.000 2.368 551 F HA 0.101 4.631 4.527 0.004 0.000 0.362 551 F C 1.168 176.686 175.800 -0.470 0.000 1.137 551 F CA -1.423 56.287 58.000 -0.483 0.000 1.161 551 F CB 0.629 38.961 39.000 -1.113 0.000 1.265 551 F HN -0.040 nan 8.300 nan 0.000 0.530 552 D N 3.560 123.916 120.400 -0.074 0.000 2.219 552 D HA -0.174 4.468 4.640 0.004 0.000 0.205 552 D C 2.045 178.369 176.300 0.039 0.000 0.970 552 D CA 1.070 55.075 54.000 0.009 0.000 0.851 552 D CB -0.006 40.845 40.800 0.085 0.000 0.943 552 D HN 0.637 nan 8.370 nan 0.000 0.488 553 W N -0.588 120.814 121.300 0.169 0.000 2.699 553 W HA -0.030 4.633 4.660 0.004 0.000 0.249 553 W C 1.302 177.889 176.519 0.114 0.000 1.280 553 W CA -0.422 56.981 57.345 0.096 0.000 1.345 553 W CB -1.309 28.160 29.460 0.015 0.000 1.128 553 W HN -0.097 nan 8.180 nan 0.000 0.642 554 F N 3.865 123.604 119.950 -0.353 0.000 2.134 554 F HA -0.225 4.304 4.527 0.004 0.000 0.299 554 F C 2.703 178.526 175.800 0.039 0.000 1.097 554 F CA 3.051 60.926 58.000 -0.208 0.000 1.264 554 F CB -0.237 38.571 39.000 -0.319 0.000 1.001 554 F HN -0.143 nan 8.300 nan 0.000 0.479 555 K N -0.669 119.890 120.400 0.265 0.000 2.147 555 K HA -0.180 4.142 4.320 0.004 0.000 0.205 555 K C 1.114 177.785 176.600 0.118 0.000 1.049 555 K CA 1.841 58.247 56.287 0.198 0.000 0.936 555 K CB -0.652 31.942 32.500 0.157 0.000 0.722 555 K HN 0.199 nan 8.250 nan 0.000 0.446 556 D N 1.263 121.738 120.400 0.125 0.000 2.363 556 D HA -0.003 4.640 4.640 0.004 0.000 0.226 556 D C 1.702 178.036 176.300 0.056 0.000 1.020 556 D CA 0.469 54.528 54.000 0.097 0.000 0.892 556 D CB 0.066 40.940 40.800 0.122 0.000 0.900 556 D HN 0.278 nan 8.370 nan 0.000 0.531 557 L N -0.205 121.022 121.223 0.006 0.000 2.376 557 L HA 0.023 4.365 4.340 0.004 0.000 0.219 557 L C 1.688 178.550 176.870 -0.013 0.000 1.133 557 L CA 0.732 55.534 54.840 -0.063 0.000 0.816 557 L CB -0.312 41.596 42.059 -0.250 0.000 0.933 557 L HN 0.113 nan 8.230 nan 0.000 0.449 558 G N 0.295 109.108 108.800 0.021 0.000 2.136 558 G HA2 -0.261 3.701 3.960 0.004 0.000 0.242 558 G HA3 -0.261 3.701 3.960 0.004 0.000 0.242 558 G C 0.143 175.076 174.900 0.055 0.000 0.989 558 G CA -0.193 44.946 45.100 0.065 0.000 0.682 558 G HN 0.216 nan 8.290 nan 0.000 0.522 559 L N -0.069 121.135 121.223 -0.032 0.000 2.395 559 L HA 0.675 5.018 4.340 0.004 0.000 0.269 559 L C 0.780 177.499 176.870 -0.252 0.000 1.133 559 L CA -0.191 54.548 54.840 -0.169 0.000 0.812 559 L CB 1.155 43.091 42.059 -0.205 0.000 1.125 559 L HN 0.484 nan 8.230 nan 0.000 0.452 560 K N 1.148 121.197 120.400 -0.585 0.000 2.522 560 K HA 0.542 4.865 4.320 0.004 0.000 0.275 560 K C -1.788 174.844 176.600 0.053 0.000 1.006 560 K CA -1.063 55.078 56.287 -0.244 0.000 0.890 560 K CB 2.397 34.703 32.500 -0.322 0.000 1.475 560 K HN 0.555 nan 8.250 nan 0.000 0.441 561 W N 1.568 122.887 121.300 0.032 0.000 3.047 561 W HA 0.378 5.041 4.660 0.005 0.000 0.341 561 W C -1.295 175.344 176.519 0.201 0.000 1.225 561 W CA -0.876 56.567 57.345 0.163 0.000 1.150 561 W CB 1.789 31.251 29.460 0.003 0.000 1.470 561 W HN 0.703 nan 8.180 nan 0.000 0.578 562 Y N 0.100 120.354 120.300 -0.076 0.000 2.307 562 Y HA 0.576 5.129 4.550 0.004 0.000 0.324 562 Y C 0.990 177.100 175.900 0.351 0.000 1.238 562 Y CA -0.192 57.916 58.100 0.014 0.000 1.280 562 Y CB 0.357 38.681 38.460 -0.227 0.000 1.248 562 Y HN 0.439 nan 8.280 nan 0.000 0.508 563 G N 1.322 110.354 108.800 0.386 0.000 2.551 563 G HA2 -0.002 3.960 3.960 0.004 0.000 0.216 563 G HA3 -0.002 3.960 3.960 0.004 0.000 0.216 563 G C -0.309 174.941 174.900 0.583 0.000 1.137 563 G CA 0.100 45.476 45.100 0.460 0.000 0.798 563 G HN 0.545 nan 8.290 nan 0.000 0.536 564 L N 2.287 123.813 121.223 0.505 0.000 2.295 564 L HA 0.510 4.853 4.340 0.004 0.000 0.281 564 L C -2.431 174.575 176.870 0.227 0.000 1.018 564 L CA -2.608 52.414 54.840 0.303 0.000 0.841 564 L CB 1.903 44.071 42.059 0.183 0.000 1.218 564 L HN -0.200 nan 8.230 nan 0.000 0.424 565 P HA 0.413 nan 4.420 nan 0.000 0.293 565 P C -1.467 175.713 177.300 -0.200 0.000 1.313 565 P CA -0.361 62.585 63.100 -0.257 0.000 0.787 565 P CB 1.548 32.701 31.700 -0.912 0.000 0.910 566 A N 3.986 126.685 122.820 -0.203 0.000 2.499 566 A HA 0.434 4.757 4.320 0.004 0.000 0.280 566 A C -0.665 176.651 177.584 -0.448 0.000 1.135 566 A CA -0.625 51.223 52.037 -0.315 0.000 0.744 566 A CB 0.894 19.741 19.000 -0.254 0.000 1.213 566 A HN 0.292 nan 8.150 nan 0.000 0.434 567 V N 3.043 122.486 119.914 -0.785 0.000 2.432 567 V HA 0.324 4.447 4.120 0.004 0.000 0.271 567 V C 1.205 176.881 176.094 -0.696 0.000 1.046 567 V CA 0.938 62.757 62.300 -0.803 0.000 0.945 567 V CB 1.245 32.452 31.823 -1.027 0.000 0.992 567 V HN 1.105 nan 8.190 nan 0.000 0.471 568 S N 2.115 117.593 115.700 -0.371 0.000 2.603 568 S HA 0.045 4.517 4.470 0.004 0.000 0.232 568 S C 0.906 175.432 174.600 -0.124 0.000 1.016 568 S CA -0.018 58.050 58.200 -0.219 0.000 0.976 568 S CB -0.091 63.007 63.200 -0.169 0.000 0.921 568 S HN 0.799 nan 8.310 nan 0.000 0.516 569 N N 1.072 119.687 118.700 -0.142 0.000 2.203 569 N HA 0.276 5.018 4.740 0.004 0.000 0.207 569 N C 0.066 175.506 175.510 -0.117 0.000 1.130 569 N CA -0.240 52.726 53.050 -0.141 0.000 0.861 569 N CB -0.267 38.106 38.487 -0.189 0.000 1.005 569 N HN 0.381 nan 8.380 nan 0.000 0.507 570 M N 0.481 120.079 119.600 -0.004 0.000 2.368 570 M HA 0.360 4.843 4.480 0.004 0.000 0.311 570 M C -0.538 175.869 176.300 0.179 0.000 1.168 570 M CA -0.829 54.535 55.300 0.106 0.000 1.044 570 M CB 2.076 34.818 32.600 0.237 0.000 1.506 570 M HN 0.015 nan 8.290 nan 0.000 0.475 571 L N 2.625 123.967 121.223 0.198 0.000 2.333 571 L HA 0.519 4.861 4.340 0.004 0.000 0.280 571 L C -1.514 175.492 176.870 0.225 0.000 1.004 571 L CA -0.991 53.953 54.840 0.172 0.000 0.820 571 L CB 1.325 43.427 42.059 0.072 0.000 1.247 571 L HN 0.554 nan 8.230 nan 0.000 0.416 572 L N 5.082 126.439 121.223 0.224 0.000 2.264 572 L HA 0.446 4.788 4.340 0.004 0.000 0.289 572 L C -0.441 176.462 176.870 0.055 0.000 1.044 572 L CA 0.257 55.118 54.840 0.036 0.000 0.807 572 L CB 1.345 43.428 42.059 0.040 0.000 1.192 572 L HN 0.711 nan 8.230 nan 0.000 0.425 573 E N 6.003 126.158 120.200 -0.075 0.000 2.145 573 E HA 0.521 4.873 4.350 0.004 0.000 0.270 573 E C -1.499 175.030 176.600 -0.118 0.000 0.906 573 E CA -0.505 55.868 56.400 -0.046 0.000 0.761 573 E CB 0.977 30.647 29.700 -0.049 0.000 1.116 573 E HN 0.729 nan 8.360 nan 0.000 0.408 574 I N 3.637 124.138 120.570 -0.114 0.000 2.478 574 I HA 0.324 4.497 4.170 0.004 0.000 0.287 574 I C 0.792 176.648 176.117 -0.435 0.000 1.042 574 I CA -0.736 60.353 61.300 -0.352 0.000 1.067 574 I CB 2.018 39.780 38.000 -0.396 0.000 1.233 574 I HN 0.899 nan 8.210 nan 0.000 0.431 575 G N 4.139 112.611 108.800 -0.547 0.000 2.296 575 G HA2 -0.164 3.798 3.960 0.004 0.000 0.282 575 G HA3 -0.164 3.798 3.960 0.004 0.000 0.282 575 G C 1.016 175.934 174.900 0.030 0.000 1.014 575 G CA 0.793 45.776 45.100 -0.195 0.000 0.812 575 G HN 1.601 nan 8.290 nan 0.000 0.508 576 G N -2.173 106.607 108.800 -0.035 0.000 2.175 576 G HA2 -0.205 3.758 3.960 0.004 0.000 0.244 576 G HA3 -0.205 3.758 3.960 0.004 0.000 0.244 576 G C 0.417 175.274 174.900 -0.071 0.000 0.982 576 G CA 0.474 45.570 45.100 -0.007 0.000 0.641 576 G HN 1.325 nan 8.290 nan 0.000 0.527 577 L N 0.888 122.017 121.223 -0.157 0.000 2.357 577 L HA 0.587 4.929 4.340 0.004 0.000 0.273 577 L C 0.271 176.963 176.870 -0.296 0.000 1.080 577 L CA -0.678 53.980 54.840 -0.303 0.000 0.803 577 L CB 1.029 42.799 42.059 -0.482 0.000 1.174 577 L HN 0.200 nan 8.230 nan 0.000 0.443 578 E N 2.814 122.782 120.200 -0.387 0.000 2.129 578 E HA 0.343 4.695 4.350 0.004 0.000 0.268 578 E C -1.445 174.910 176.600 -0.408 0.000 0.900 578 E CA -0.389 55.855 56.400 -0.261 0.000 0.755 578 E CB 1.262 30.880 29.700 -0.136 0.000 1.117 578 E HN 0.285 nan 8.360 nan 0.000 0.410 579 F N 2.097 122.022 119.950 -0.043 0.000 2.334 579 F HA 0.075 4.604 4.527 0.004 0.000 0.365 579 F C 1.536 177.368 175.800 0.053 0.000 1.124 579 F CA -0.480 57.518 58.000 -0.003 0.000 1.166 579 F CB 1.052 40.037 39.000 -0.025 0.000 1.355 579 F HN 0.443 nan 8.300 nan 0.000 0.532 580 S N 1.346 117.147 115.700 0.167 0.000 2.607 580 S HA 0.399 4.872 4.470 0.004 0.000 0.224 580 S C 0.617 175.323 174.600 0.176 0.000 0.969 580 S CA 0.131 58.412 58.200 0.136 0.000 0.927 580 S CB 0.048 63.296 63.200 0.080 0.000 0.772 580 S HN 0.498 nan 8.310 nan 0.000 0.533 581 A N 0.803 123.786 122.820 0.272 0.000 2.446 581 A HA 0.593 4.916 4.320 0.004 0.000 0.282 581 A C -0.218 177.605 177.584 0.399 0.000 1.102 581 A CA -0.615 51.612 52.037 0.318 0.000 0.737 581 A CB 0.384 19.591 19.000 0.344 0.000 1.212 581 A HN 1.040 nan 8.150 nan 0.000 0.434 582 C N 0.247 119.734 119.300 0.312 0.000 3.090 582 C HA 0.448 4.910 4.460 0.004 0.000 0.227 582 C C -2.953 172.190 174.990 0.256 0.000 1.753 582 C CA -1.690 57.488 59.018 0.268 0.000 1.152 582 C CB -0.574 27.353 27.740 0.312 0.000 2.036 582 C HN 0.524 nan 8.230 nan 0.000 0.610 583 P HA 0.245 nan 4.420 nan 0.000 0.262 583 P C -0.419 176.924 177.300 0.071 0.000 1.182 583 P CA 1.074 64.160 63.100 -0.023 0.000 0.761 583 P CB 0.141 31.787 31.700 -0.091 0.000 0.795 584 F N 0.009 119.897 119.950 -0.103 0.000 2.611 584 F HA 0.838 5.368 4.527 0.004 0.000 0.324 584 F C -0.367 175.363 175.800 -0.117 0.000 1.061 584 F CA -1.197 56.757 58.000 -0.078 0.000 0.954 584 F CB 1.590 40.402 39.000 -0.314 0.000 1.301 584 F HN 0.365 nan 8.300 nan 0.000 0.482 585 S N -0.364 115.403 115.700 0.112 0.000 2.550 585 S HA 0.889 5.361 4.470 0.004 0.000 0.270 585 S C -0.759 173.804 174.600 -0.061 0.000 1.145 585 S CA -0.175 58.026 58.200 0.001 0.000 0.852 585 S CB 1.388 64.682 63.200 0.157 0.000 1.119 585 S HN 1.446 nan 8.310 nan 0.000 0.465 586 G N 0.225 108.939 108.800 -0.143 0.000 3.190 586 G HA2 0.729 4.691 3.960 0.004 0.000 0.191 586 G HA3 0.729 4.691 3.960 0.004 0.000 0.191 586 G C -1.315 173.606 174.900 0.034 0.000 1.523 586 G CA -0.178 44.783 45.100 -0.231 0.000 0.842 586 G HN 1.143 nan 8.290 nan 0.000 0.782 587 W N -1.569 119.749 121.300 0.031 0.000 3.047 587 W HA 0.805 5.467 4.660 0.004 0.000 0.341 587 W C -1.523 175.007 176.519 0.018 0.000 1.225 587 W CA -2.128 55.246 57.345 0.048 0.000 1.150 587 W CB 0.480 30.016 29.460 0.127 0.000 1.470 587 W HN 0.401 nan 8.180 nan 0.000 0.578 588 Y N 2.309 122.818 120.300 0.349 0.000 2.336 588 Y HA 0.287 4.840 4.550 0.004 0.000 0.331 588 Y C 0.950 176.930 175.900 0.134 0.000 1.211 588 Y CA -0.672 57.507 58.100 0.132 0.000 1.346 588 Y CB 1.301 39.746 38.460 -0.025 0.000 1.271 588 Y HN 0.362 nan 8.280 nan 0.000 0.538 589 M N 2.406 122.164 119.600 0.263 0.000 2.216 589 M HA 0.273 4.755 4.480 0.004 0.000 0.356 589 M C 1.175 177.484 176.300 0.015 0.000 1.205 589 M CA 0.150 55.535 55.300 0.142 0.000 1.122 589 M CB 1.078 33.735 32.600 0.096 0.000 1.571 589 M HN 0.911 nan 8.290 nan 0.000 0.464 590 G N 1.330 110.098 108.800 -0.053 0.000 2.469 590 G HA2 -0.256 3.706 3.960 0.004 0.000 0.220 590 G HA3 -0.256 3.706 3.960 0.004 0.000 0.220 590 G C 1.180 175.937 174.900 -0.239 0.000 1.136 590 G CA 1.508 46.484 45.100 -0.207 0.000 0.759 590 G HN 0.882 nan 8.290 nan 0.000 0.562 591 T N -0.479 113.983 114.554 -0.154 0.000 2.881 591 T HA -0.073 4.279 4.350 0.004 0.000 0.270 591 T C 1.923 176.477 174.700 -0.243 0.000 1.068 591 T CA 1.601 63.568 62.100 -0.222 0.000 1.131 591 T CB -0.316 68.389 68.868 -0.272 0.000 0.871 591 T HN 0.542 nan 8.240 nan 0.000 0.479 592 E N 1.185 121.266 120.200 -0.199 0.000 2.097 592 E HA -0.089 4.264 4.350 0.004 0.000 0.196 592 E C 2.119 178.470 176.600 -0.415 0.000 1.000 592 E CA 1.581 57.871 56.400 -0.184 0.000 0.804 592 E CB -0.436 29.296 29.700 0.053 0.000 0.740 592 E HN 0.612 nan 8.360 nan 0.000 0.454 593 I N 0.304 120.448 120.570 -0.710 0.000 2.296 593 I HA -0.058 4.115 4.170 0.004 0.000 0.242 593 I C 2.585 178.144 176.117 -0.929 0.000 1.087 593 I CA 1.069 61.668 61.300 -1.168 0.000 1.393 593 I CB -0.462 36.647 38.000 -1.485 0.000 1.093 593 I HN 0.103 nan 8.210 nan 0.000 0.421 594 G N 0.503 108.969 108.800 -0.555 0.000 2.430 594 G HA2 -0.044 3.919 3.960 0.004 0.000 0.216 594 G HA3 -0.044 3.919 3.960 0.004 0.000 0.216 594 G C 1.578 176.410 174.900 -0.112 0.000 1.146 594 G CA 0.696 45.653 45.100 -0.239 0.000 0.793 594 G HN 0.205 nan 8.290 nan 0.000 0.537 595 V N 0.558 120.364 119.914 -0.180 0.000 2.398 595 V HA 0.061 4.183 4.120 0.004 0.000 0.236 595 V C 2.772 178.799 176.094 -0.110 0.000 1.054 595 V CA 0.914 63.138 62.300 -0.126 0.000 1.060 595 V CB -0.405 31.317 31.823 -0.168 0.000 0.707 595 V HN 0.094 nan 8.190 nan 0.000 0.480 596 R N 0.840 121.244 120.500 -0.159 0.000 2.055 596 R HA -0.051 4.292 4.340 0.004 0.000 0.228 596 R C 1.972 178.225 176.300 -0.078 0.000 1.143 596 R CA 1.606 57.638 56.100 -0.114 0.000 0.945 596 R CB -1.226 29.000 30.300 -0.124 0.000 0.841 596 R HN 0.497 nan 8.270 nan 0.000 0.429 597 D N 0.176 120.454 120.400 -0.202 0.000 2.117 597 D HA -0.149 4.493 4.640 0.004 0.000 0.197 597 D C 2.104 178.477 176.300 0.121 0.000 0.987 597 D CA 1.326 55.226 54.000 -0.167 0.000 0.829 597 D CB -0.278 40.069 40.800 -0.757 0.000 0.961 597 D HN 0.378 nan 8.370 nan 0.000 0.460 598 Y N -0.352 119.898 120.300 -0.083 0.000 2.347 598 Y HA -0.016 4.536 4.550 0.004 0.000 0.294 598 Y C 2.341 178.298 175.900 0.096 0.000 1.117 598 Y CA 0.151 58.281 58.100 0.051 0.000 1.184 598 Y CB 0.339 38.790 38.460 -0.015 0.000 1.047 598 Y HN 0.015 nan 8.280 nan 0.000 0.546 599 C N -0.700 118.711 119.300 0.185 0.000 3.065 599 C HA 0.150 4.613 4.460 0.004 0.000 0.285 599 C C 0.204 175.235 174.990 0.070 0.000 1.257 599 C CA -0.711 58.378 59.018 0.119 0.000 1.691 599 C CB -0.790 26.996 27.740 0.076 0.000 2.089 599 C HN 0.245 nan 8.230 nan 0.000 0.630 600 D N 1.616 122.049 120.400 0.056 0.000 2.472 600 D HA -0.006 4.637 4.640 0.004 0.000 0.237 600 D C 0.858 177.189 176.300 0.052 0.000 1.141 600 D CA 0.553 54.573 54.000 0.033 0.000 0.875 600 D CB 0.331 41.145 40.800 0.022 0.000 1.192 600 D HN 0.407 nan 8.370 nan 0.000 0.450 601 N N 0.145 118.865 118.700 0.034 0.000 2.149 601 N HA -0.181 4.562 4.740 0.004 0.000 0.188 601 N C 1.402 176.933 175.510 0.035 0.000 1.019 601 N CA 1.043 54.116 53.050 0.039 0.000 0.857 601 N CB 0.052 38.557 38.487 0.029 0.000 0.997 601 N HN 0.325 nan 8.380 nan 0.000 0.426 602 S N -0.110 115.606 115.700 0.028 0.000 2.603 602 S HA 0.180 4.653 4.470 0.004 0.000 0.220 602 S C 1.048 175.658 174.600 0.016 0.000 0.967 602 S CA -0.072 58.141 58.200 0.021 0.000 0.920 602 S CB 0.286 63.499 63.200 0.022 0.000 0.773 602 S HN 0.106 nan 8.310 nan 0.000 0.529 603 R N 0.108 120.627 120.500 0.032 0.000 2.893 603 R HA 0.396 4.738 4.340 0.004 0.000 0.159 603 R C 0.970 177.267 176.300 -0.005 0.000 1.366 603 R CA -0.452 55.664 56.100 0.027 0.000 0.929 603 R CB -1.057 29.315 30.300 0.120 0.000 1.796 603 R HN 0.293 nan 8.270 nan 0.000 0.464 604 Y N 1.435 121.843 120.300 0.180 0.000 2.421 604 Y HA -0.047 4.505 4.550 0.004 0.000 0.292 604 Y C 0.738 176.703 175.900 0.109 0.000 1.136 604 Y CA 1.330 59.531 58.100 0.169 0.000 1.255 604 Y CB -0.077 38.543 38.460 0.267 0.000 0.991 604 Y HN 0.550 nan 8.280 nan 0.000 0.552 605 N N 0.832 119.669 118.700 0.229 0.000 2.727 605 N HA -0.213 4.529 4.740 0.004 0.000 0.251 605 N C 0.394 175.989 175.510 0.142 0.000 1.040 605 N CA 0.374 53.512 53.050 0.147 0.000 0.712 605 N CB -1.082 37.464 38.487 0.098 0.000 0.912 605 N HN 0.619 nan 8.380 nan 0.000 0.545 606 I N -2.802 117.858 120.570 0.149 0.000 3.883 606 I HA 0.083 4.255 4.170 0.004 0.000 0.326 606 I C 1.808 177.992 176.117 0.111 0.000 1.283 606 I CA -0.365 60.992 61.300 0.096 0.000 1.161 606 I CB -0.025 37.985 38.000 0.017 0.000 1.012 606 I HN 0.164 nan 8.210 nan 0.000 0.421 607 L N 1.282 122.596 121.223 0.152 0.000 1.990 607 L HA -0.207 4.136 4.340 0.004 0.000 0.213 607 L C 2.726 179.772 176.870 0.293 0.000 1.072 607 L CA 1.900 56.868 54.840 0.213 0.000 0.755 607 L CB -0.613 41.550 42.059 0.174 0.000 0.889 607 L HN 0.360 nan 8.230 nan 0.000 0.432 608 E N -0.400 119.953 120.200 0.255 0.000 2.051 608 E HA -0.284 4.068 4.350 0.004 0.000 0.192 608 E C 2.101 178.708 176.600 0.011 0.000 0.991 608 E CA 1.363 57.849 56.400 0.143 0.000 0.799 608 E CB -0.126 29.619 29.700 0.076 0.000 0.748 608 E HN 0.491 nan 8.360 nan 0.000 0.449 609 E N 0.589 120.793 120.200 0.006 0.000 2.110 609 E HA -0.152 4.201 4.350 0.004 0.000 0.193 609 E C 2.177 178.723 176.600 -0.090 0.000 0.988 609 E CA 0.800 57.164 56.400 -0.059 0.000 0.804 609 E CB 0.254 29.925 29.700 -0.049 0.000 0.745 609 E HN 0.027 nan 8.360 nan 0.000 0.458 610 V N 0.975 120.885 119.914 -0.007 0.000 2.307 610 V HA -0.230 3.892 4.120 0.004 0.000 0.245 610 V C 2.387 178.482 176.094 0.003 0.000 1.045 610 V CA 1.783 64.111 62.300 0.046 0.000 1.024 610 V CB -0.626 31.303 31.823 0.178 0.000 0.651 610 V HN 0.372 nan 8.190 nan 0.000 0.449 611 A N -0.805 122.057 122.820 0.069 0.000 1.969 611 A HA -0.184 4.138 4.320 0.004 0.000 0.218 611 A C 2.304 179.797 177.584 -0.152 0.000 1.169 611 A CA 1.553 53.618 52.037 0.047 0.000 0.635 611 A CB -0.393 18.753 19.000 0.244 0.000 0.810 611 A HN 0.473 nan 8.150 nan 0.000 0.445 612 K N 0.027 120.304 120.400 -0.206 0.000 2.009 612 K HA -0.171 4.151 4.320 0.004 0.000 0.210 612 K C 1.980 178.368 176.600 -0.353 0.000 1.049 612 K CA 1.852 57.980 56.287 -0.266 0.000 0.929 612 K CB -0.220 32.141 32.500 -0.232 0.000 0.714 612 K HN 0.458 nan 8.250 nan 0.000 0.440 613 K N 0.175 120.275 120.400 -0.500 0.000 2.148 613 K HA -0.033 4.290 4.320 0.004 0.000 0.204 613 K C 1.875 177.904 176.600 -0.951 0.000 1.050 613 K CA 1.054 56.806 56.287 -0.893 0.000 0.942 613 K CB -0.035 31.614 32.500 -1.419 0.000 0.724 613 K HN 0.151 nan 8.250 nan 0.000 0.446 614 M N 0.813 120.053 119.600 -0.600 0.000 2.659 614 M HA -0.046 4.437 4.480 0.004 0.000 0.243 614 M C -0.298 175.872 176.300 -0.217 0.000 1.111 614 M CA 0.441 55.536 55.300 -0.343 0.000 1.070 614 M CB -0.277 32.249 32.600 -0.124 0.000 1.525 614 M HN 0.073 nan 8.290 nan 0.000 0.517 615 D N 1.601 121.852 120.400 -0.248 0.000 2.686 615 D HA -0.171 4.471 4.640 0.004 0.000 0.235 615 D C -0.816 175.419 176.300 -0.108 0.000 1.160 615 D CA 0.434 54.331 54.000 -0.173 0.000 0.645 615 D CB -0.701 40.014 40.800 -0.142 0.000 1.039 615 D HN 0.341 nan 8.370 nan 0.000 0.423 616 L N 0.155 121.318 121.223 -0.099 0.000 2.418 616 L HA 0.242 4.584 4.340 0.004 0.000 0.265 616 L C 1.018 177.831 176.870 -0.094 0.000 1.143 616 L CA -0.616 54.204 54.840 -0.033 0.000 0.809 616 L CB 0.558 42.659 42.059 0.069 0.000 1.124 616 L HN 0.115 nan 8.230 nan 0.000 0.456 617 D N 2.662 123.040 120.400 -0.037 0.000 2.349 617 D HA 0.059 4.701 4.640 0.004 0.000 0.266 617 D C 0.343 176.549 176.300 -0.157 0.000 1.293 617 D CA 0.415 54.374 54.000 -0.068 0.000 0.926 617 D CB 0.860 41.661 40.800 0.001 0.000 1.090 617 D HN 0.379 nan 8.370 nan 0.000 0.502 618 M N 3.062 122.441 119.600 -0.368 0.000 2.356 618 M HA 0.150 4.633 4.480 0.004 0.000 0.262 618 M C 1.501 177.540 176.300 -0.436 0.000 1.097 618 M CA -0.122 54.681 55.300 -0.829 0.000 0.991 618 M CB 0.641 32.629 32.600 -1.021 0.000 1.450 618 M HN 0.197 nan 8.290 nan 0.000 0.495 619 R N 1.322 121.719 120.500 -0.171 0.000 2.246 619 R HA 0.058 4.401 4.340 0.004 0.000 0.199 619 R C 0.007 176.331 176.300 0.039 0.000 0.984 619 R CA 0.665 56.727 56.100 -0.062 0.000 1.015 619 R CB 0.280 30.548 30.300 -0.053 0.000 0.930 619 R HN 0.292 nan 8.270 nan 0.000 0.475 620 K N -0.172 120.294 120.400 0.109 0.000 2.443 620 K HA 0.223 4.545 4.320 0.004 0.000 0.252 620 K C 0.477 177.248 176.600 0.286 0.000 0.933 620 K CA -0.414 55.968 56.287 0.159 0.000 0.792 620 K CB 1.895 34.453 32.500 0.098 0.000 1.185 620 K HN -0.166 nan 8.250 nan 0.000 0.425 621 T N -1.168 113.534 114.554 0.246 0.000 2.778 621 T HA -0.260 4.092 4.350 0.004 0.000 0.269 621 T C 1.800 176.540 174.700 0.067 0.000 1.050 621 T CA 2.017 64.205 62.100 0.146 0.000 1.137 621 T CB -0.584 68.312 68.868 0.046 0.000 0.860 621 T HN 0.660 nan 8.240 nan 0.000 0.468 622 S N 1.868 117.617 115.700 0.082 0.000 2.547 622 S HA -0.042 4.431 4.470 0.004 0.000 0.235 622 S C 2.106 176.752 174.600 0.076 0.000 0.980 622 S CA 0.787 59.019 58.200 0.055 0.000 0.941 622 S CB -0.866 62.361 63.200 0.045 0.000 0.763 622 S HN 0.820 nan 8.310 nan 0.000 0.532 623 S N 1.874 117.657 115.700 0.139 0.000 2.555 623 S HA 0.151 4.624 4.470 0.004 0.000 0.230 623 S C 1.027 175.706 174.600 0.133 0.000 0.978 623 S CA 0.373 58.665 58.200 0.154 0.000 0.934 623 S CB -1.029 62.300 63.200 0.214 0.000 0.766 623 S HN 0.618 nan 8.310 nan 0.000 0.533 624 L N 0.511 121.770 121.223 0.060 0.000 3.843 624 L HA -0.187 4.156 4.340 0.004 0.000 0.411 624 L C 1.702 178.561 176.870 -0.018 0.000 1.205 624 L CA 0.839 55.657 54.840 -0.037 0.000 0.945 624 L CB -2.456 39.599 42.059 -0.007 0.000 1.929 624 L HN 0.770 nan 8.230 nan 0.000 0.934 625 W N 0.081 121.395 121.300 0.022 0.000 2.363 625 W HA -0.155 4.508 4.660 0.004 0.000 0.296 625 W C 1.755 178.293 176.519 0.033 0.000 1.212 625 W CA 1.304 58.664 57.345 0.024 0.000 1.260 625 W CB -0.733 28.733 29.460 0.010 0.000 1.131 625 W HN 0.243 nan 8.180 nan 0.000 0.530 626 K N 1.111 120.996 120.400 -0.859 0.000 2.032 626 K HA -0.192 4.131 4.320 0.004 0.000 0.209 626 K C 1.504 177.958 176.600 -0.243 0.000 1.048 626 K CA 2.532 58.387 56.287 -0.719 0.000 0.927 626 K CB -0.440 31.489 32.500 -0.952 0.000 0.712 626 K HN 0.088 nan 8.250 nan 0.000 0.441 627 D N 0.544 120.825 120.400 -0.198 0.000 2.144 627 D HA -0.140 4.502 4.640 0.004 0.000 0.199 627 D C 2.022 178.328 176.300 0.011 0.000 0.984 627 D CA 0.999 54.953 54.000 -0.077 0.000 0.834 627 D CB -0.013 40.747 40.800 -0.066 0.000 0.955 627 D HN 0.229 nan 8.370 nan 0.000 0.465 628 Q N 0.210 120.042 119.800 0.053 0.000 2.050 628 Q HA -0.085 4.258 4.340 0.004 0.000 0.202 628 Q C 2.341 178.440 176.000 0.166 0.000 0.980 628 Q CA 1.350 57.226 55.803 0.121 0.000 0.840 628 Q CB -0.206 28.625 28.738 0.155 0.000 0.898 628 Q HN 0.317 nan 8.270 nan 0.000 0.424 629 A N 0.915 123.846 122.820 0.185 0.000 1.933 629 A HA -0.177 4.146 4.320 0.004 0.000 0.218 629 A C 2.048 179.754 177.584 0.203 0.000 1.175 629 A CA 1.068 53.242 52.037 0.230 0.000 0.628 629 A CB -0.591 18.564 19.000 0.260 0.000 0.814 629 A HN 0.333 nan 8.150 nan 0.000 0.444 630 L N 0.024 121.321 121.223 0.123 0.000 2.012 630 L HA -0.132 4.210 4.340 0.004 0.000 0.210 630 L C 2.403 179.338 176.870 0.108 0.000 1.073 630 L CA 2.035 56.930 54.840 0.092 0.000 0.748 630 L CB -0.631 41.438 42.059 0.016 0.000 0.891 630 L HN 0.161 nan 8.230 nan 0.000 0.431 631 V N -0.176 119.803 119.914 0.109 0.000 2.343 631 V HA -0.235 3.887 4.120 0.004 0.000 0.247 631 V C 2.640 178.829 176.094 0.158 0.000 1.051 631 V CA 1.817 64.188 62.300 0.118 0.000 1.036 631 V CB -0.703 31.189 31.823 0.114 0.000 0.654 631 V HN 0.467 nan 8.190 nan 0.000 0.451 632 E N -0.163 120.172 120.200 0.224 0.000 2.106 632 E HA -0.117 4.236 4.350 0.004 0.000 0.192 632 E C 2.146 178.909 176.600 0.272 0.000 0.984 632 E CA 1.124 57.708 56.400 0.306 0.000 0.806 632 E CB -0.235 29.700 29.700 0.391 0.000 0.750 632 E HN 0.581 nan 8.360 nan 0.000 0.458 633 I N 1.654 122.401 120.570 0.296 0.000 2.226 633 I HA -0.249 3.924 4.170 0.004 0.000 0.245 633 I C 2.118 178.335 176.117 0.166 0.000 1.100 633 I CA 0.846 62.346 61.300 0.333 0.000 1.374 633 I CB -0.225 38.012 38.000 0.395 0.000 1.057 633 I HN 0.062 nan 8.210 nan 0.000 0.413 634 N N 0.709 119.475 118.700 0.111 0.000 2.270 634 N HA -0.070 4.673 4.740 0.004 0.000 0.181 634 N C 2.013 177.533 175.510 0.016 0.000 1.016 634 N CA 1.179 54.252 53.050 0.040 0.000 0.870 634 N CB 0.042 38.547 38.487 0.031 0.000 0.979 634 N HN 0.340 nan 8.380 nan 0.000 0.431 635 I N 1.525 122.103 120.570 0.014 0.000 2.163 635 I HA -0.268 3.904 4.170 0.004 0.000 0.243 635 I C 2.504 178.532 176.117 -0.149 0.000 1.085 635 I CA 0.962 62.215 61.300 -0.078 0.000 1.347 635 I CB -0.285 37.635 38.000 -0.133 0.000 1.044 635 I HN 0.064 nan 8.210 nan 0.000 0.408 636 A N 0.345 123.046 122.820 -0.198 0.000 1.883 636 A HA -0.183 4.139 4.320 0.004 0.000 0.217 636 A C 2.438 180.002 177.584 -0.034 0.000 1.186 636 A CA 1.978 53.849 52.037 -0.277 0.000 0.624 636 A CB -1.088 17.447 19.000 -0.775 0.000 0.822 636 A HN 0.237 nan 8.150 nan 0.000 0.444 637 V N -0.003 119.915 119.914 0.007 0.000 2.255 637 V HA -0.298 3.824 4.120 0.004 0.000 0.247 637 V C 2.618 178.727 176.094 0.025 0.000 1.051 637 V CA 2.223 64.540 62.300 0.029 0.000 1.018 637 V CB -0.789 30.954 31.823 -0.133 0.000 0.641 637 V HN 0.573 nan 8.190 nan 0.000 0.445 638 L N -1.546 119.667 121.223 -0.017 0.000 2.056 638 L HA -0.203 4.139 4.340 0.004 0.000 0.207 638 L C 2.477 179.395 176.870 0.080 0.000 1.078 638 L CA 1.976 56.820 54.840 0.007 0.000 0.749 638 L CB -0.785 41.273 42.059 -0.001 0.000 0.901 638 L HN 0.401 nan 8.230 nan 0.000 0.433 639 Y N 0.540 120.800 120.300 -0.067 0.000 2.114 639 Y HA -0.318 4.234 4.550 0.004 0.000 0.282 639 Y C 2.736 178.628 175.900 -0.015 0.000 1.165 639 Y CA 1.815 59.863 58.100 -0.086 0.000 1.148 639 Y CB -0.328 38.012 38.460 -0.200 0.000 0.972 639 Y HN 0.077 nan 8.280 nan 0.000 0.504 640 S N -0.094 115.587 115.700 -0.032 0.000 2.355 640 S HA -0.128 4.344 4.470 0.004 0.000 0.222 640 S C 1.782 176.369 174.600 -0.021 0.000 1.031 640 S CA 1.282 59.440 58.200 -0.070 0.000 0.993 640 S CB -0.690 62.582 63.200 0.119 0.000 0.859 640 S HN 0.419 nan 8.310 nan 0.000 0.453 641 F N 2.055 121.950 119.950 -0.091 0.000 2.095 641 F HA -0.143 4.386 4.527 0.004 0.000 0.298 641 F C 2.677 178.420 175.800 -0.097 0.000 1.104 641 F CA 1.258 59.224 58.000 -0.056 0.000 1.232 641 F CB -0.856 38.139 39.000 -0.008 0.000 0.987 641 F HN 0.215 nan 8.300 nan 0.000 0.475 642 Q N -0.590 119.246 119.800 0.059 0.000 2.084 642 Q HA -0.170 4.172 4.340 0.004 0.000 0.202 642 Q C 2.347 178.270 176.000 -0.129 0.000 0.978 642 Q CA 1.916 57.697 55.803 -0.037 0.000 0.844 642 Q CB -0.363 28.355 28.738 -0.034 0.000 0.898 642 Q HN 0.263 nan 8.270 nan 0.000 0.426 643 S N 0.854 116.397 115.700 -0.261 0.000 2.399 643 S HA -0.118 4.354 4.470 0.004 0.000 0.231 643 S C 0.832 175.316 174.600 -0.192 0.000 1.022 643 S CA 1.224 59.241 58.200 -0.305 0.000 0.983 643 S CB -0.047 62.831 63.200 -0.537 0.000 0.803 643 S HN 0.337 nan 8.310 nan 0.000 0.480 644 D N 0.508 120.806 120.400 -0.170 0.000 2.349 644 D HA 0.151 4.793 4.640 0.004 0.000 0.214 644 D C 0.058 176.292 176.300 -0.112 0.000 1.063 644 D CA 0.121 54.037 54.000 -0.141 0.000 0.847 644 D CB 0.045 40.740 40.800 -0.175 0.000 0.933 644 D HN 0.286 nan 8.370 nan 0.000 0.513 645 K N -0.390 119.955 120.400 -0.092 0.000 3.125 645 K HA -0.124 4.199 4.320 0.004 0.000 0.268 645 K C -0.749 175.814 176.600 -0.061 0.000 1.078 645 K CA 0.085 56.330 56.287 -0.070 0.000 0.775 645 K CB -1.940 30.520 32.500 -0.067 0.000 1.253 645 K HN 0.032 nan 8.250 nan 0.000 0.486 646 V N 1.408 121.293 119.914 -0.049 0.000 2.394 646 V HA 0.129 4.252 4.120 0.004 0.000 0.282 646 V C 0.919 177.079 176.094 0.110 0.000 1.031 646 V CA -0.602 61.696 62.300 -0.003 0.000 0.881 646 V CB 1.745 33.480 31.823 -0.146 0.000 0.982 646 V HN 0.233 nan 8.190 nan 0.000 0.451 647 T N 6.615 121.199 114.554 0.051 0.000 2.905 647 T HA 0.361 4.714 4.350 0.004 0.000 0.299 647 T C -0.234 174.553 174.700 0.146 0.000 1.024 647 T CA 0.851 62.916 62.100 -0.059 0.000 1.151 647 T CB 0.059 68.740 68.868 -0.311 0.000 0.987 647 T HN 0.576 nan 8.240 nan 0.000 0.535 648 I N 2.433 123.042 120.570 0.064 0.000 2.918 648 I HA 0.645 4.818 4.170 0.004 0.000 0.301 648 I C -1.516 174.653 176.117 0.087 0.000 1.312 648 I CA -1.017 60.366 61.300 0.140 0.000 1.007 648 I CB 2.042 40.075 38.000 0.055 0.000 1.281 648 I HN 0.432 nan 8.210 nan 0.000 0.440 649 V N 4.979 125.001 119.914 0.180 0.000 2.588 649 V HA 0.448 4.571 4.120 0.004 0.000 0.304 649 V C -1.130 175.026 176.094 0.104 0.000 1.042 649 V CA -0.332 62.064 62.300 0.160 0.000 0.877 649 V CB 2.172 34.171 31.823 0.293 0.000 0.996 649 V HN 0.878 nan 8.190 nan 0.000 0.425 650 D N 4.024 124.458 120.400 0.057 0.000 2.344 650 D HA 0.147 4.790 4.640 0.004 0.000 0.244 650 D C 1.293 177.589 176.300 -0.007 0.000 1.134 650 D CA 0.151 54.159 54.000 0.013 0.000 0.930 650 D CB 0.505 41.281 40.800 -0.040 0.000 1.175 650 D HN 0.739 nan 8.370 nan 0.000 0.437 651 H N 0.318 119.323 119.070 -0.109 0.000 2.489 651 H HA -0.141 4.417 4.556 0.004 0.000 0.293 651 H C 0.913 176.132 175.328 -0.181 0.000 1.066 651 H CA 1.237 57.185 56.048 -0.167 0.000 1.305 651 H CB -0.508 29.108 29.762 -0.244 0.000 1.386 651 H HN 0.529 nan 8.280 nan 0.000 0.551 652 H N 1.329 120.222 119.070 -0.296 0.000 2.299 652 H HA -0.007 4.551 4.556 0.004 0.000 0.302 652 H C 2.413 177.729 175.328 -0.020 0.000 1.078 652 H CA 1.459 57.425 56.048 -0.137 0.000 1.323 652 H CB -0.048 29.604 29.762 -0.185 0.000 1.381 652 H HN 0.345 nan 8.280 nan 0.000 0.498 653 S N 1.003 116.760 115.700 0.096 0.000 2.356 653 S HA -0.132 4.340 4.470 0.004 0.000 0.223 653 S C 2.502 177.175 174.600 0.123 0.000 1.032 653 S CA 0.979 59.238 58.200 0.099 0.000 1.005 653 S CB -0.403 62.845 63.200 0.081 0.000 0.867 653 S HN 0.536 nan 8.310 nan 0.000 0.449 654 A N 1.813 124.706 122.820 0.122 0.000 1.908 654 A HA -0.165 4.157 4.320 0.004 0.000 0.218 654 A C 2.479 180.168 177.584 0.175 0.000 1.181 654 A CA 2.301 54.430 52.037 0.153 0.000 0.627 654 A CB -1.464 17.616 19.000 0.134 0.000 0.818 654 A HN 0.662 nan 8.150 nan 0.000 0.445 655 T N -2.298 112.346 114.554 0.149 0.000 2.812 655 T HA -0.100 4.252 4.350 0.004 0.000 0.264 655 T C 1.771 176.610 174.700 0.232 0.000 1.042 655 T CA 1.359 63.572 62.100 0.188 0.000 1.140 655 T CB -0.340 68.606 68.868 0.130 0.000 0.870 655 T HN 0.613 nan 8.240 nan 0.000 0.445 656 E N 1.291 121.598 120.200 0.178 0.000 2.058 656 E HA -0.163 4.190 4.350 0.004 0.000 0.194 656 E C 2.364 179.055 176.600 0.153 0.000 0.997 656 E CA 1.484 57.976 56.400 0.153 0.000 0.801 656 E CB -0.311 29.460 29.700 0.118 0.000 0.746 656 E HN 0.519 nan 8.360 nan 0.000 0.450 657 S N 0.121 115.919 115.700 0.164 0.000 2.370 657 S HA -0.186 4.286 4.470 0.004 0.000 0.226 657 S C 1.549 176.271 174.600 0.204 0.000 1.033 657 S CA 1.314 59.611 58.200 0.162 0.000 1.011 657 S CB -0.508 62.794 63.200 0.169 0.000 0.852 657 S HN 0.425 nan 8.310 nan 0.000 0.457 658 F N 1.995 122.015 119.950 0.116 0.000 2.216 658 F HA -0.089 4.440 4.527 0.004 0.000 0.300 658 F C 1.806 177.702 175.800 0.161 0.000 1.085 658 F CA 0.941 59.027 58.000 0.144 0.000 1.326 658 F CB -0.177 38.892 39.000 0.116 0.000 1.027 658 F HN 0.091 nan 8.300 nan 0.000 0.497 659 I N 0.839 121.457 120.570 0.079 0.000 2.202 659 I HA -0.261 3.911 4.170 0.004 0.000 0.242 659 I C 2.222 178.292 176.117 -0.079 0.000 1.091 659 I CA 1.446 62.735 61.300 -0.019 0.000 1.368 659 I CB -1.228 36.835 38.000 0.105 0.000 1.058 659 I HN 0.196 nan 8.210 nan 0.000 0.410 660 K N -0.498 119.899 120.400 -0.006 0.000 2.057 660 K HA -0.257 4.066 4.320 0.004 0.000 0.207 660 K C 2.167 178.755 176.600 -0.021 0.000 1.049 660 K CA 1.629 57.914 56.287 -0.002 0.000 0.931 660 K CB -0.433 32.090 32.500 0.038 0.000 0.714 660 K HN 0.331 nan 8.250 nan 0.000 0.440 661 H N 0.944 119.940 119.070 -0.125 0.000 2.321 661 H HA -0.054 4.505 4.556 0.004 0.000 0.300 661 H C 2.067 177.264 175.328 -0.218 0.000 1.087 661 H CA 1.927 57.888 56.048 -0.144 0.000 1.319 661 H CB -0.066 29.613 29.762 -0.140 0.000 1.379 661 H HN 0.053 nan 8.280 nan 0.000 0.501 662 M N 0.117 119.407 119.600 -0.517 0.000 2.080 662 M HA -0.195 4.288 4.480 0.004 0.000 0.260 662 M C 2.010 178.227 176.300 -0.139 0.000 1.068 662 M CA 2.189 57.218 55.300 -0.452 0.000 1.109 662 M CB -0.071 32.245 32.600 -0.474 0.000 1.342 662 M HN 0.476 nan 8.290 nan 0.000 0.405 663 E N -0.148 119.979 120.200 -0.123 0.000 2.051 663 E HA -0.247 4.105 4.350 0.004 0.000 0.192 663 E C 1.662 178.244 176.600 -0.031 0.000 0.991 663 E CA 1.614 57.981 56.400 -0.054 0.000 0.799 663 E CB -0.351 29.308 29.700 -0.068 0.000 0.748 663 E HN 0.545 nan 8.360 nan 0.000 0.449 664 N N 0.894 119.548 118.700 -0.077 0.000 2.104 664 N HA -0.210 4.532 4.740 0.004 0.000 0.190 664 N C 1.698 177.151 175.510 -0.096 0.000 1.024 664 N CA 1.335 54.346 53.050 -0.065 0.000 0.853 664 N CB 0.071 38.531 38.487 -0.044 0.000 1.008 664 N HN 0.068 nan 8.380 nan 0.000 0.424 665 E N -0.541 119.530 120.200 -0.215 0.000 2.085 665 E HA -0.196 4.156 4.350 0.004 0.000 0.194 665 E C 1.832 178.322 176.600 -0.184 0.000 0.994 665 E CA 0.983 57.227 56.400 -0.260 0.000 0.801 665 E CB -0.482 28.936 29.700 -0.472 0.000 0.743 665 E HN 0.578 nan 8.360 nan 0.000 0.453 666 Y N 1.051 121.254 120.300 -0.161 0.000 2.128 666 Y HA -0.195 4.358 4.550 0.005 0.000 0.284 666 Y C 2.725 178.565 175.900 -0.100 0.000 1.154 666 Y CA 1.716 59.750 58.100 -0.109 0.000 1.149 666 Y CB -0.208 38.195 38.460 -0.095 0.000 0.976 666 Y HN -0.028 nan 8.280 nan 0.000 0.505 667 R N -0.718 119.810 120.500 0.047 0.000 2.080 667 R HA -0.213 4.130 4.340 0.004 0.000 0.236 667 R C 2.509 178.790 176.300 -0.031 0.000 1.137 667 R CA 1.932 58.030 56.100 -0.003 0.000 0.943 667 R CB -0.952 29.343 30.300 -0.009 0.000 0.846 667 R HN 0.590 nan 8.270 nan 0.000 0.431 668 C N -1.178 118.097 119.300 -0.041 0.000 2.492 668 C HA 0.194 4.657 4.460 0.004 0.000 0.279 668 C C 2.291 177.246 174.990 -0.059 0.000 1.335 668 C CA 0.257 59.252 59.018 -0.038 0.000 1.734 668 C CB -0.346 27.386 27.740 -0.014 0.000 2.027 668 C HN 0.360 nan 8.230 nan 0.000 0.496 669 R N 0.021 120.462 120.500 -0.099 0.000 2.369 669 R HA 0.302 4.644 4.340 0.004 0.000 0.210 669 R C 1.523 177.736 176.300 -0.145 0.000 0.881 669 R CA 0.887 56.915 56.100 -0.119 0.000 1.031 669 R CB 0.475 30.680 30.300 -0.160 0.000 1.184 669 R HN 0.684 nan 8.270 nan 0.000 0.581 670 G N 0.013 108.711 108.800 -0.170 0.000 2.132 670 G HA2 -0.137 3.825 3.960 0.004 0.000 0.234 670 G HA3 -0.137 3.825 3.960 0.004 0.000 0.234 670 G C 0.062 174.774 174.900 -0.313 0.000 0.989 670 G CA 0.011 45.000 45.100 -0.184 0.000 0.676 670 G HN 0.769 nan 8.290 nan 0.000 0.522 671 G N -2.346 106.119 108.800 -0.559 0.000 2.339 671 G HA2 0.540 4.503 3.960 0.004 0.000 0.302 671 G HA3 0.540 4.503 3.960 0.004 0.000 0.302 671 G C -0.839 173.683 174.900 -0.630 0.000 1.425 671 G CA 0.344 44.938 45.100 -0.843 0.000 0.899 671 G HN 1.866 nan 8.290 nan 0.000 0.619 672 C N 2.594 121.573 119.300 -0.536 0.000 2.982 672 C HA 0.664 5.126 4.460 0.004 0.000 0.372 672 C C -2.530 172.352 174.990 -0.181 0.000 1.061 672 C CA -1.212 57.644 59.018 -0.271 0.000 1.309 672 C CB 0.766 28.373 27.740 -0.221 0.000 1.766 672 C HN 0.690 nan 8.230 nan 0.000 0.504 673 P HA 0.420 nan 4.420 nan 0.000 0.271 673 P C -0.659 176.533 177.300 -0.180 0.000 1.216 673 P CA 0.519 63.240 63.100 -0.632 0.000 0.771 673 P CB 1.206 32.298 31.700 -1.014 0.000 0.864 674 A N 2.259 125.042 122.820 -0.061 0.000 2.459 674 A HA 0.383 4.706 4.320 0.004 0.000 0.296 674 A C -1.028 176.607 177.584 0.085 0.000 1.039 674 A CA -0.549 51.544 52.037 0.095 0.000 0.698 674 A CB 1.131 20.315 19.000 0.307 0.000 1.261 674 A HN 0.448 nan 8.150 nan 0.000 0.405 675 D N 2.175 122.607 120.400 0.053 0.000 2.411 675 D HA 0.133 4.775 4.640 0.004 0.000 0.225 675 D C 0.771 177.199 176.300 0.213 0.000 1.156 675 D CA -0.410 53.648 54.000 0.097 0.000 0.874 675 D CB 0.393 41.172 40.800 -0.035 0.000 1.034 675 D HN 0.617 nan 8.370 nan 0.000 0.502 676 W N 4.085 125.421 121.300 0.061 0.000 2.358 676 W HA -0.214 4.449 4.660 0.004 0.000 0.303 676 W C 1.681 178.243 176.519 0.071 0.000 1.208 676 W CA 0.877 58.252 57.345 0.050 0.000 1.274 676 W CB 0.079 29.546 29.460 0.013 0.000 1.138 676 W HN 0.297 nan 8.180 nan 0.000 0.515 677 V N -0.042 120.207 119.914 0.559 0.000 2.380 677 V HA -0.328 3.795 4.120 0.004 0.000 0.251 677 V C 1.580 177.827 176.094 0.255 0.000 1.063 677 V CA 2.179 64.747 62.300 0.447 0.000 1.055 677 V CB -0.902 31.172 31.823 0.417 0.000 0.657 677 V HN 0.321 nan 8.190 nan 0.000 0.455 678 W N -1.442 119.853 121.300 -0.007 0.000 2.588 678 W HA 0.209 4.872 4.660 0.004 0.000 0.277 678 W C 2.208 178.634 176.519 -0.156 0.000 1.221 678 W CA -0.103 57.202 57.345 -0.067 0.000 1.355 678 W CB -0.373 29.061 29.460 -0.042 0.000 1.083 678 W HN 0.074 nan 8.180 nan 0.000 0.581 679 I N 0.212 120.782 120.570 0.000 0.000 2.226 679 I HA -0.132 4.040 4.170 0.004 0.000 0.245 679 I C 0.766 176.712 176.117 -0.284 0.000 1.100 679 I CA 0.861 62.033 61.300 -0.213 0.000 1.374 679 I CB -1.771 36.036 38.000 -0.322 0.000 1.057 679 I HN -0.397 nan 8.210 nan 0.000 0.413 680 V N 3.957 123.606 119.914 -0.442 0.000 2.540 680 V HA 0.029 4.152 4.120 0.004 0.000 0.297 680 V C -1.818 174.116 176.094 -0.267 0.000 1.024 680 V CA -0.925 61.097 62.300 -0.463 0.000 1.105 680 V CB -0.208 31.087 31.823 -0.880 0.000 0.938 680 V HN 0.149 nan 8.190 nan 0.000 0.482 681 P HA 0.144 nan 4.420 nan 0.000 0.270 681 P C -2.054 175.129 177.300 -0.195 0.000 1.223 681 P CA -1.143 61.843 63.100 -0.191 0.000 0.785 681 P CB 0.023 31.601 31.700 -0.203 0.000 0.923 682 P HA 0.124 nan 4.420 nan 0.000 0.261 682 P C -0.212 176.986 177.300 -0.170 0.000 1.352 682 P CA 0.643 63.640 63.100 -0.172 0.000 0.891 682 P CB 0.062 31.656 31.700 -0.177 0.000 1.383 683 M N -3.996 115.467 119.600 -0.229 0.000 2.550 683 M HA 0.571 5.054 4.480 0.004 0.000 0.292 683 M C -0.308 175.886 176.300 -0.178 0.000 1.221 683 M CA -0.570 54.611 55.300 -0.198 0.000 0.873 683 M CB 2.030 34.492 32.600 -0.230 0.000 1.727 683 M HN -0.333 nan 8.290 nan 0.000 0.459 684 S N 0.655 116.304 115.700 -0.086 0.000 3.587 684 S HA -0.179 4.294 4.470 0.004 0.000 0.337 684 S C 1.128 175.708 174.600 -0.033 0.000 1.119 684 S CA 0.790 58.977 58.200 -0.022 0.000 0.976 684 S CB -2.095 61.162 63.200 0.096 0.000 0.922 684 S HN 1.259 nan 8.310 nan 0.000 0.503 685 G N 2.424 111.181 108.800 -0.070 0.000 2.766 685 G HA2 -0.383 3.580 3.960 0.004 0.000 0.222 685 G HA3 -0.383 3.580 3.960 0.004 0.000 0.222 685 G C 1.491 176.307 174.900 -0.139 0.000 1.225 685 G CA 1.845 46.923 45.100 -0.038 0.000 0.784 685 G HN 1.394 nan 8.290 nan 0.000 0.631 686 S N 0.657 116.016 115.700 -0.568 0.000 2.561 686 S HA 0.060 4.533 4.470 0.004 0.000 0.225 686 S C 2.135 176.713 174.600 -0.036 0.000 0.977 686 S CA 0.950 58.672 58.200 -0.797 0.000 0.926 686 S CB -0.393 61.984 63.200 -1.373 0.000 0.769 686 S HN 0.817 nan 8.310 nan 0.000 0.533 687 I N 0.845 121.431 120.570 0.026 0.000 3.812 687 I HA 0.261 4.434 4.170 0.004 0.000 0.320 687 I C 0.398 176.658 176.117 0.238 0.000 1.276 687 I CA -0.254 61.133 61.300 0.146 0.000 1.164 687 I CB -0.558 37.517 38.000 0.124 0.000 1.009 687 I HN 0.229 nan 8.210 nan 0.000 0.431 688 T N -1.579 113.112 114.554 0.229 0.000 2.867 688 T HA 0.461 4.814 4.350 0.004 0.000 0.282 688 T C -1.552 173.333 174.700 0.310 0.000 1.000 688 T CA -1.947 60.301 62.100 0.248 0.000 1.042 688 T CB 1.666 70.632 68.868 0.164 0.000 0.973 688 T HN -0.069 nan 8.240 nan 0.000 0.465 689 P HA -0.063 nan 4.420 nan 0.000 0.223 689 P C 1.795 179.301 177.300 0.342 0.000 1.151 689 P CA 0.796 64.089 63.100 0.322 0.000 0.787 689 P CB -0.325 31.502 31.700 0.211 0.000 0.788 690 V N -3.769 116.294 119.914 0.249 0.000 2.594 690 V HA -0.209 3.913 4.120 0.004 0.000 0.253 690 V C 2.325 178.486 176.094 0.113 0.000 1.069 690 V CA 1.184 63.588 62.300 0.174 0.000 1.082 690 V CB -2.259 29.597 31.823 0.054 0.000 0.680 690 V HN -0.122 nan 8.190 nan 0.000 0.469 691 F N 1.892 121.820 119.950 -0.037 0.000 2.120 691 F HA -0.220 4.309 4.527 0.003 0.000 0.300 691 F C 2.499 178.411 175.800 0.186 0.000 1.095 691 F CA 2.469 60.449 58.000 -0.034 0.000 1.249 691 F CB -0.294 38.577 39.000 -0.215 0.000 0.995 691 F HN 0.298 nan 8.300 nan 0.000 0.480 692 H N -1.360 118.022 119.070 0.519 0.000 2.539 692 H HA 0.095 4.653 4.556 0.004 0.000 0.267 692 H C 0.347 175.921 175.328 0.409 0.000 0.982 692 H CA 0.230 56.551 56.048 0.455 0.000 1.146 692 H CB -0.099 29.907 29.762 0.406 0.000 1.382 692 H HN 0.239 nan 8.280 nan 0.000 0.577 693 Q N 2.082 122.159 119.800 0.462 0.000 2.331 693 Q HA 0.134 4.476 4.340 0.004 0.000 0.257 693 Q C -0.568 175.674 176.000 0.405 0.000 0.957 693 Q CA -0.361 55.665 55.803 0.371 0.000 0.923 693 Q CB 0.673 29.595 28.738 0.308 0.000 1.212 693 Q HN 0.234 nan 8.270 nan 0.000 0.443 694 E N 3.711 124.094 120.200 0.304 0.000 2.392 694 E HA 0.194 4.546 4.350 0.004 0.000 0.264 694 E C -0.511 176.228 176.600 0.231 0.000 1.024 694 E CA 0.382 56.921 56.400 0.232 0.000 0.903 694 E CB 0.750 30.563 29.700 0.188 0.000 0.963 694 E HN 0.596 nan 8.360 nan 0.000 0.432 695 M N 2.629 122.374 119.600 0.241 0.000 2.518 695 M HA 0.387 4.870 4.480 0.004 0.000 0.300 695 M C -0.992 175.430 176.300 0.204 0.000 1.175 695 M CA -0.663 54.793 55.300 0.260 0.000 0.890 695 M CB 1.817 34.613 32.600 0.327 0.000 1.710 695 M HN 0.228 nan 8.290 nan 0.000 0.453 696 L N 1.988 123.346 121.223 0.225 0.000 2.296 696 L HA 0.485 4.827 4.340 0.004 0.000 0.286 696 L C -0.393 176.549 176.870 0.119 0.000 1.023 696 L CA -0.388 54.585 54.840 0.222 0.000 0.812 696 L CB 1.367 43.637 42.059 0.352 0.000 1.223 696 L HN 0.719 nan 8.230 nan 0.000 0.421 697 N N 3.302 122.066 118.700 0.108 0.000 2.419 697 N HA 0.516 5.258 4.740 0.004 0.000 0.277 697 N C -1.664 173.907 175.510 0.101 0.000 1.006 697 N CA -0.395 52.652 53.050 -0.004 0.000 0.923 697 N CB 1.132 39.632 38.487 0.022 0.000 1.140 697 N HN 0.475 nan 8.380 nan 0.000 0.488 698 Y N -0.042 120.280 120.300 0.036 0.000 2.656 698 Y HA 0.449 5.001 4.550 0.004 0.000 0.334 698 Y C -1.303 174.607 175.900 0.016 0.000 1.179 698 Y CA -1.347 56.772 58.100 0.031 0.000 1.050 698 Y CB 0.819 39.312 38.460 0.055 0.000 1.308 698 Y HN 0.205 nan 8.280 nan 0.000 0.456 699 R N 2.091 122.720 120.500 0.216 0.000 2.246 699 R HA 0.632 4.975 4.340 0.004 0.000 0.332 699 R C -1.338 175.044 176.300 0.136 0.000 0.974 699 R CA -0.516 55.647 56.100 0.104 0.000 0.837 699 R CB 0.987 31.326 30.300 0.065 0.000 1.145 699 R HN 0.644 nan 8.270 nan 0.000 0.467 700 L N 1.941 123.219 121.223 0.093 0.000 2.334 700 L HA 0.542 4.885 4.340 0.004 0.000 0.272 700 L C 0.547 177.440 176.870 0.039 0.000 1.020 700 L CA -0.787 54.104 54.840 0.086 0.000 0.812 700 L CB 2.047 44.159 42.059 0.088 0.000 1.264 700 L HN 0.621 nan 8.230 nan 0.000 0.439 701 T N -1.006 113.577 114.554 0.048 0.000 2.918 701 T HA 0.593 4.946 4.350 0.004 0.000 0.286 701 T C -2.623 172.126 174.700 0.081 0.000 1.026 701 T CA -2.226 59.894 62.100 0.033 0.000 1.031 701 T CB 1.571 70.461 68.868 0.036 0.000 1.046 701 T HN 0.201 nan 8.240 nan 0.000 0.479 702 P HA 0.299 nan 4.420 nan 0.000 0.269 702 P C -0.550 176.675 177.300 -0.124 0.000 1.217 702 P CA -0.195 62.874 63.100 -0.051 0.000 0.783 702 P CB 0.414 32.071 31.700 -0.072 0.000 0.898 703 S N 0.054 115.629 115.700 -0.208 0.000 2.579 703 S HA 0.650 5.122 4.470 0.004 0.000 0.272 703 S C -1.284 173.110 174.600 -0.342 0.000 1.141 703 S CA -0.846 57.229 58.200 -0.208 0.000 0.843 703 S CB 0.735 63.891 63.200 -0.073 0.000 1.122 703 S HN 0.134 nan 8.310 nan 0.000 0.468 704 F N 1.387 121.313 119.950 -0.040 0.000 2.408 704 F HA 0.588 5.117 4.527 0.004 0.000 0.344 704 F C 0.864 176.666 175.800 0.003 0.000 1.112 704 F CA -0.269 57.716 58.000 -0.026 0.000 1.096 704 F CB 1.304 40.258 39.000 -0.077 0.000 1.129 704 F HN 0.497 nan 8.300 nan 0.000 0.486 705 E N 2.192 122.519 120.200 0.213 0.000 2.312 705 E HA 0.150 4.503 4.350 0.004 0.000 0.267 705 E C -1.451 175.247 176.600 0.164 0.000 0.894 705 E CA -0.993 55.494 56.400 0.145 0.000 0.773 705 E CB 2.557 32.310 29.700 0.088 0.000 1.241 705 E HN 0.565 nan 8.360 nan 0.000 0.432 706 Y N 1.868 122.191 120.300 0.037 0.000 2.397 706 Y HA 0.091 4.643 4.550 0.004 0.000 0.335 706 Y C -0.014 175.886 175.900 0.000 0.000 1.213 706 Y CA 0.245 58.358 58.100 0.021 0.000 1.391 706 Y CB 0.701 39.168 38.460 0.012 0.000 1.293 706 Y HN 0.340 nan 8.280 nan 0.000 0.557 707 Q N 5.605 125.005 119.800 -0.666 0.000 2.423 707 Q HA 0.564 4.907 4.340 0.004 0.000 0.278 707 Q C -2.961 172.549 176.000 -0.817 0.000 1.097 707 Q CA -2.656 52.858 55.803 -0.482 0.000 0.809 707 Q CB 2.121 30.696 28.738 -0.272 0.000 1.391 707 Q HN 0.371 nan 8.270 nan 0.000 0.428 708 P HA -0.001 nan 4.420 nan 0.000 0.269 708 P C -0.666 176.294 177.300 -0.567 0.000 1.209 708 P CA -0.066 62.817 63.100 -0.361 0.000 0.776 708 P CB 0.405 31.998 31.700 -0.178 0.000 0.876 709 D N 3.809 123.809 120.400 -0.667 0.000 2.571 709 D HA -0.056 4.586 4.640 0.004 0.000 0.231 709 D C -1.080 174.531 176.300 -1.149 0.000 1.133 709 D CA -0.525 52.813 54.000 -1.104 0.000 0.862 709 D CB 0.093 39.879 40.800 -1.690 0.000 1.179 709 D HN 0.305 nan 8.370 nan 0.000 0.474 710 P HA -0.074 nan 4.420 nan 0.000 0.229 710 P C 1.224 177.983 177.300 -0.902 0.000 1.160 710 P CA 0.685 63.200 63.100 -0.975 0.000 0.777 710 P CB -0.120 30.852 31.700 -1.212 0.000 0.814 711 W N 0.166 121.010 121.300 -0.759 0.000 2.699 711 W HA 0.131 4.794 4.660 0.004 0.000 0.249 711 W C 1.245 177.764 176.519 0.001 0.000 1.280 711 W CA 0.188 57.356 57.345 -0.295 0.000 1.345 711 W CB -1.985 27.459 29.460 -0.027 0.000 1.128 711 W HN -0.183 nan 8.180 nan 0.000 0.642 712 N N 0.596 119.171 118.700 -0.208 0.000 2.416 712 N HA -0.074 4.668 4.740 0.004 0.000 0.177 712 N C 1.646 177.149 175.510 -0.012 0.000 1.036 712 N CA 2.146 55.172 53.050 -0.040 0.000 0.901 712 N CB -0.402 38.002 38.487 -0.137 0.000 0.976 712 N HN 0.496 nan 8.380 nan 0.000 0.444 713 T N -3.164 111.345 114.554 -0.075 0.000 2.999 713 T HA 0.023 4.376 4.350 0.004 0.000 0.247 713 T C 0.755 175.461 174.700 0.010 0.000 1.012 713 T CA -0.145 61.928 62.100 -0.046 0.000 1.048 713 T CB -0.367 68.437 68.868 -0.107 0.000 1.020 713 T HN 0.065 nan 8.240 nan 0.000 0.478 714 H N 2.051 121.071 119.070 -0.082 0.000 3.125 714 H HA 0.322 4.881 4.556 0.004 0.000 0.310 714 H C -0.418 174.869 175.328 -0.069 0.000 0.980 714 H CA -0.166 55.818 56.048 -0.107 0.000 1.422 714 H CB 0.240 29.918 29.762 -0.141 0.000 1.432 714 H HN 0.088 nan 8.280 nan 0.000 0.577 715 V N 7.435 126.959 119.914 -0.651 0.000 2.387 715 V HA -0.046 4.076 4.120 0.004 0.000 0.260 715 V C -0.056 175.611 176.094 -0.711 0.000 1.054 715 V CA -0.401 61.630 62.300 -0.448 0.000 0.967 715 V CB -0.730 30.923 31.823 -0.283 0.000 1.036 715 V HN 0.735 nan 8.190 nan 0.000 0.481 716 W N 5.627 126.771 121.300 -0.260 0.000 2.381 716 W HA 0.219 4.882 4.660 0.004 0.000 0.321 716 W C 1.499 177.979 176.519 -0.065 0.000 1.407 716 W CA -0.403 56.897 57.345 -0.074 0.000 1.274 716 W CB 0.574 30.076 29.460 0.070 0.000 1.310 716 W HN 0.500 nan 8.180 nan 0.000 0.551 717 K N 3.248 123.721 120.400 0.123 0.000 2.305 717 K HA 0.184 4.506 4.320 0.004 0.000 0.199 717 K C 1.183 177.865 176.600 0.136 0.000 1.047 717 K CA 0.828 57.162 56.287 0.078 0.000 0.976 717 K CB -0.167 32.347 32.500 0.024 0.000 0.765 717 K HN 0.767 nan 8.250 nan 0.000 0.474 718 G N 0.000 108.948 108.800 0.247 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.209 45.100 0.182 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925