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 3nny_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 0.000 175.924 176.300 -0.627 0.000 0.893 299 R CA 0.000 55.812 56.100 -0.479 0.000 0.921 299 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 300 F N 2.556 122.567 119.950 0.103 0.000 2.547 300 F HA 0.534 5.063 4.527 0.004 0.000 0.316 300 F C -0.353 175.499 175.800 0.087 0.000 1.121 300 F CA -0.760 57.311 58.000 0.118 0.000 0.911 300 F CB 1.807 40.843 39.000 0.061 0.000 1.179 300 F HN 0.040 nan 8.300 nan 0.000 0.443 301 L N 3.851 125.226 121.223 0.254 0.000 2.341 301 L HA 0.529 4.871 4.340 0.004 0.000 0.278 301 L C -0.609 176.344 176.870 0.139 0.000 1.005 301 L CA -0.857 54.040 54.840 0.095 0.000 0.818 301 L CB 2.077 44.063 42.059 -0.122 0.000 1.259 301 L HN 0.571 nan 8.230 nan 0.000 0.418 302 K N 2.952 123.406 120.400 0.089 0.000 2.159 302 K HA 0.582 4.905 4.320 0.004 0.000 0.266 302 K C -0.804 175.822 176.600 0.044 0.000 0.975 302 K CA -0.678 55.645 56.287 0.060 0.000 0.865 302 K CB 2.412 34.924 32.500 0.019 0.000 1.087 302 K HN 0.397 nan 8.250 nan 0.000 0.446 303 V N -0.494 119.427 119.914 0.012 0.000 2.581 303 V HA 0.557 4.679 4.120 0.004 0.000 0.303 303 V C -0.537 175.504 176.094 -0.089 0.000 1.041 303 V CA -0.915 61.383 62.300 -0.004 0.000 0.907 303 V CB 1.560 33.398 31.823 0.026 0.000 0.994 303 V HN 0.761 nan 8.190 nan 0.000 0.442 304 K N 3.090 123.438 120.400 -0.086 0.000 2.259 304 K HA 0.433 4.756 4.320 0.004 0.000 0.252 304 K C -0.888 175.605 176.600 -0.179 0.000 0.936 304 K CA -0.725 55.415 56.287 -0.245 0.000 0.810 304 K CB 1.764 33.963 32.500 -0.502 0.000 1.143 304 K HN 0.910 nan 8.250 nan 0.000 0.427 305 N N 3.786 122.376 118.700 -0.184 0.000 2.437 305 N HA 0.097 4.840 4.740 0.004 0.000 0.259 305 N C -0.269 175.195 175.510 -0.078 0.000 0.983 305 N CA -0.310 52.731 53.050 -0.015 0.000 0.937 305 N CB 0.501 39.007 38.487 0.030 0.000 1.122 305 N HN 0.666 nan 8.380 nan 0.000 0.499 306 W N 1.999 123.379 121.300 0.134 0.000 2.937 306 W HA 0.115 4.777 4.660 0.003 0.000 0.245 306 W C 2.010 178.588 176.519 0.098 0.000 1.306 306 W CA -0.111 57.309 57.345 0.125 0.000 1.470 306 W CB 0.363 29.923 29.460 0.166 0.000 1.132 306 W HN 0.658 nan 8.180 nan 0.000 0.675 307 E N -0.291 120.039 120.200 0.217 0.000 2.216 307 E HA -0.103 4.250 4.350 0.004 0.000 0.192 307 E C 1.829 178.437 176.600 0.014 0.000 0.973 307 E CA 1.660 58.084 56.400 0.039 0.000 0.851 307 E CB 0.186 29.824 29.700 -0.103 0.000 0.804 307 E HN 0.221 nan 8.360 nan 0.000 0.477 308 T N -3.097 111.461 114.554 0.007 0.000 2.975 308 T HA 0.130 4.482 4.350 0.004 0.000 0.257 308 T C 0.348 175.013 174.700 -0.059 0.000 1.003 308 T CA 0.357 62.443 62.100 -0.023 0.000 0.932 308 T CB 0.368 69.225 68.868 -0.018 0.000 1.087 308 T HN -0.012 nan 8.240 nan 0.000 0.512 309 D N 0.351 120.689 120.400 -0.103 0.000 3.006 309 D HA -0.126 4.516 4.640 0.004 0.000 0.208 309 D C -0.033 176.170 176.300 -0.162 0.000 1.116 309 D CA 0.622 54.519 54.000 -0.172 0.000 0.998 309 D CB -2.016 38.706 40.800 -0.130 0.000 1.124 309 D HN 0.475 nan 8.370 nan 0.000 0.413 310 V N 0.977 120.816 119.914 -0.126 0.000 2.557 310 V HA 0.075 4.198 4.120 0.004 0.000 0.301 310 V C 0.954 176.951 176.094 -0.162 0.000 1.026 310 V CA 0.159 62.385 62.300 -0.123 0.000 1.137 310 V CB 1.314 33.079 31.823 -0.098 0.000 0.917 310 V HN -0.029 nan 8.190 nan 0.000 0.484 311 V N 7.304 127.125 119.914 -0.156 0.000 2.417 311 V HA 0.498 4.621 4.120 0.004 0.000 0.291 311 V C -0.042 175.956 176.094 -0.159 0.000 1.024 311 V CA -0.457 61.745 62.300 -0.163 0.000 0.861 311 V CB 1.570 33.307 31.823 -0.143 0.000 0.985 311 V HN 0.631 nan 8.190 nan 0.000 0.436 312 L N 3.528 124.626 121.223 -0.208 0.000 2.322 312 L HA 0.719 5.061 4.340 0.004 0.000 0.269 312 L C 0.021 176.855 176.870 -0.060 0.000 1.012 312 L CA -0.438 54.251 54.840 -0.253 0.000 0.815 312 L CB 2.404 44.013 42.059 -0.749 0.000 1.295 312 L HN 0.530 nan 8.230 nan 0.000 0.438 313 T N -0.129 114.499 114.554 0.124 0.000 2.792 313 T HA 0.233 4.585 4.350 0.004 0.000 0.280 313 T C -0.950 174.004 174.700 0.424 0.000 0.990 313 T CA -0.493 61.747 62.100 0.234 0.000 0.960 313 T CB 1.452 70.394 68.868 0.123 0.000 0.939 313 T HN 0.429 nan 8.240 nan 0.000 0.439 314 D N 2.216 122.865 120.400 0.416 0.000 2.303 314 D HA 0.261 4.904 4.640 0.004 0.000 0.236 314 D C 0.801 177.301 176.300 0.333 0.000 1.068 314 D CA -0.358 53.852 54.000 0.350 0.000 0.830 314 D CB 1.677 42.700 40.800 0.373 0.000 1.109 314 D HN 0.631 nan 8.370 nan 0.000 0.496 315 T N 0.989 115.628 114.554 0.142 0.000 2.969 315 T HA -0.029 4.323 4.350 0.004 0.000 0.250 315 T C 1.869 176.395 174.700 -0.289 0.000 1.021 315 T CA -0.221 61.844 62.100 -0.057 0.000 1.003 315 T CB 0.131 69.012 68.868 0.022 0.000 1.040 315 T HN 0.247 nan 8.240 nan 0.000 0.492 316 L N 3.134 124.255 121.223 -0.170 0.000 2.131 316 L HA -0.096 4.246 4.340 0.004 0.000 0.210 316 L C 2.627 179.284 176.870 -0.355 0.000 1.092 316 L CA 1.883 56.613 54.840 -0.183 0.000 0.759 316 L CB -0.873 41.153 42.059 -0.055 0.000 0.903 316 L HN 0.575 nan 8.230 nan 0.000 0.435 317 H N -1.101 117.622 119.070 -0.577 0.000 2.489 317 H HA -0.177 4.382 4.556 0.004 0.000 0.295 317 H C 1.900 176.923 175.328 -0.508 0.000 1.082 317 H CA 1.570 56.974 56.048 -1.073 0.000 1.295 317 H CB -0.728 28.403 29.762 -1.052 0.000 1.380 317 H HN 0.448 nan 8.280 nan 0.000 0.548 318 L N 0.519 121.198 121.223 -0.906 0.000 2.275 318 L HA -0.091 4.251 4.340 0.004 0.000 0.215 318 L C 1.858 178.561 176.870 -0.279 0.000 1.119 318 L CA 0.881 55.401 54.840 -0.533 0.000 0.790 318 L CB -0.159 41.590 42.059 -0.516 0.000 0.919 318 L HN 0.099 nan 8.230 nan 0.000 0.443 319 K N -0.323 119.935 120.400 -0.235 0.000 2.458 319 K HA 0.124 4.446 4.320 0.004 0.000 0.194 319 K C 0.697 177.262 176.600 -0.058 0.000 1.024 319 K CA 0.077 56.295 56.287 -0.116 0.000 1.108 319 K CB 0.252 32.704 32.500 -0.079 0.000 0.846 319 K HN 0.043 nan 8.250 nan 0.000 0.518 320 S N 1.155 116.808 115.700 -0.079 0.000 2.523 320 S HA 0.156 4.628 4.470 0.004 0.000 0.275 320 S C 1.124 175.730 174.600 0.010 0.000 1.281 320 S CA -0.246 57.959 58.200 0.009 0.000 1.050 320 S CB 0.771 63.987 63.200 0.027 0.000 0.937 320 S HN 0.420 nan 8.310 nan 0.000 0.492 321 T N 3.917 118.491 114.554 0.034 0.000 3.111 321 T HA 0.309 4.661 4.350 0.004 0.000 0.236 321 T C 0.881 175.600 174.700 0.032 0.000 0.984 321 T CA -0.229 61.886 62.100 0.025 0.000 1.195 321 T CB -0.666 68.217 68.868 0.025 0.000 0.929 321 T HN 0.508 nan 8.240 nan 0.000 0.431 322 L N 1.905 123.152 121.223 0.041 0.000 2.479 322 L HA 0.303 4.645 4.340 0.004 0.000 0.270 322 L C 0.541 177.437 176.870 0.043 0.000 1.236 322 L CA -0.256 54.606 54.840 0.038 0.000 0.823 322 L CB 0.050 42.131 42.059 0.036 0.000 1.098 322 L HN 0.307 nan 8.230 nan 0.000 0.500 323 E N -0.549 119.672 120.200 0.036 0.000 2.318 323 E HA 0.117 4.470 4.350 0.004 0.000 0.265 323 E C 0.522 177.146 176.600 0.039 0.000 1.069 323 E CA 0.114 56.536 56.400 0.037 0.000 0.893 323 E CB 1.268 30.985 29.700 0.030 0.000 1.076 323 E HN 0.730 nan 8.360 nan 0.000 0.414 324 T N -1.461 113.117 114.554 0.041 0.000 3.037 324 T HA 0.231 4.583 4.350 0.004 0.000 0.252 324 T C 1.373 176.089 174.700 0.028 0.000 1.073 324 T CA 0.398 62.522 62.100 0.038 0.000 1.091 324 T CB 0.283 69.181 68.868 0.050 0.000 0.935 324 T HN 0.750 nan 8.240 nan 0.000 0.488 325 G N 0.388 109.205 108.800 0.028 0.000 2.254 325 G HA2 -0.230 3.732 3.960 0.004 0.000 0.225 325 G HA3 -0.230 3.732 3.960 0.004 0.000 0.225 325 G C 0.312 175.229 174.900 0.028 0.000 1.003 325 G CA -0.225 44.890 45.100 0.026 0.000 0.622 325 G HN 0.731 nan 8.290 nan 0.000 0.507 326 C N 2.010 121.327 119.300 0.028 0.000 2.443 326 C HA 0.849 5.311 4.460 0.004 0.000 0.369 326 C C 1.066 176.070 174.990 0.024 0.000 1.241 326 C CA 0.655 59.689 59.018 0.026 0.000 2.413 326 C CB 0.848 28.601 27.740 0.022 0.000 2.451 326 C HN 0.969 nan 8.230 nan 0.000 0.595 327 T N -1.209 113.359 114.554 0.023 0.000 2.831 327 T HA 0.395 4.747 4.350 0.004 0.000 0.287 327 T C 0.268 174.951 174.700 -0.028 0.000 1.070 327 T CA -0.531 61.578 62.100 0.016 0.000 1.010 327 T CB 1.003 69.906 68.868 0.058 0.000 1.264 327 T HN 0.489 nan 8.240 nan 0.000 0.532 328 E N -0.513 119.628 120.200 -0.099 0.000 2.401 328 E HA 0.008 4.361 4.350 0.004 0.000 0.199 328 E C 1.118 177.530 176.600 -0.312 0.000 1.023 328 E CA 1.196 57.460 56.400 -0.227 0.000 0.859 328 E CB -0.329 29.171 29.700 -0.334 0.000 0.780 328 E HN 0.764 nan 8.360 nan 0.000 0.523 329 H N -1.481 117.590 119.070 0.001 0.000 2.729 329 H HA 0.422 4.980 4.556 0.004 0.000 0.263 329 H C -0.086 175.242 175.328 -0.000 0.000 0.961 329 H CA -0.088 55.961 56.048 0.000 0.000 1.217 329 H CB 1.278 31.041 29.762 0.002 0.000 1.447 329 H HN -0.008 nan 8.280 nan 0.000 0.496 330 I N 0.404 121.030 120.570 0.094 0.000 2.644 330 I HA 0.238 4.410 4.170 0.004 0.000 0.291 330 I C -1.444 174.692 176.117 0.031 0.000 1.180 330 I CA -0.949 60.385 61.300 0.058 0.000 1.040 330 I CB 1.607 39.643 38.000 0.059 0.000 1.255 330 I HN 0.111 nan 8.210 nan 0.000 0.422 331 C N 7.832 127.144 119.300 0.020 0.000 2.295 331 C HA 0.559 5.021 4.460 0.004 0.000 0.331 331 C C 0.695 175.697 174.990 0.020 0.000 1.280 331 C CA -0.521 58.505 59.018 0.013 0.000 1.746 331 C CB 0.548 28.288 27.740 -0.000 0.000 2.328 331 C HN 0.836 nan 8.230 nan 0.000 0.521 332 M N 4.946 124.561 119.600 0.025 0.000 2.673 332 M HA 0.201 4.683 4.480 0.004 0.000 0.334 332 M C 1.732 178.056 176.300 0.041 0.000 1.211 332 M CA 0.042 55.361 55.300 0.031 0.000 0.962 332 M CB 0.042 32.659 32.600 0.029 0.000 1.343 332 M HN 0.997 nan 8.290 nan 0.000 0.511 333 G N 1.263 110.087 108.800 0.041 0.000 2.479 333 G HA2 -0.191 3.771 3.960 0.004 0.000 0.220 333 G HA3 -0.191 3.771 3.960 0.004 0.000 0.220 333 G C 1.379 176.340 174.900 0.101 0.000 1.115 333 G CA 1.402 46.539 45.100 0.062 0.000 0.757 333 G HN 0.579 nan 8.290 nan 0.000 0.560 334 S N -0.368 115.385 115.700 0.088 0.000 2.554 334 S HA 0.379 4.851 4.470 0.004 0.000 0.226 334 S C 0.562 175.226 174.600 0.106 0.000 0.980 334 S CA -0.671 57.598 58.200 0.115 0.000 0.939 334 S CB 0.139 63.389 63.200 0.084 0.000 0.832 334 S HN 0.006 nan 8.310 nan 0.000 0.486 335 I N 2.437 123.057 120.570 0.083 0.000 2.496 335 I HA 0.236 4.408 4.170 0.004 0.000 0.285 335 I C 1.443 177.613 176.117 0.089 0.000 1.080 335 I CA -0.099 61.241 61.300 0.066 0.000 1.404 335 I CB 0.617 38.640 38.000 0.039 0.000 1.403 335 I HN 0.322 nan 8.210 nan 0.000 0.539 336 M N 6.814 126.467 119.600 0.088 0.000 2.132 336 M HA -0.014 4.468 4.480 0.004 0.000 0.263 336 M C 0.316 176.615 176.300 -0.002 0.000 1.065 336 M CA 1.977 57.349 55.300 0.119 0.000 1.122 336 M CB 0.173 32.831 32.600 0.098 0.000 1.365 336 M HN 0.473 nan 8.290 nan 0.000 0.411 337 L N 1.728 122.918 121.223 -0.055 0.000 2.445 337 L HA 0.448 4.790 4.340 0.004 0.000 0.252 337 L C -2.107 174.748 176.870 -0.024 0.000 1.105 337 L CA -1.781 53.005 54.840 -0.089 0.000 0.943 337 L CB -0.237 41.725 42.059 -0.160 0.000 1.277 337 L HN 0.135 nan 8.230 nan 0.000 0.465 349 R N 2.692 123.193 120.500 0.001 0.000 2.528 349 R HA 0.693 5.035 4.340 0.004 0.000 0.271 349 R C 0.201 176.514 176.300 0.022 0.000 1.056 349 R CA -0.211 55.896 56.100 0.012 0.000 1.117 349 R CB 1.531 31.839 30.300 0.013 0.000 1.085 349 R HN 0.691 nan 8.270 nan 0.000 0.530 350 T N 1.457 116.028 114.554 0.029 0.000 2.874 350 T HA 0.132 4.485 4.350 0.004 0.000 0.281 350 T C 1.204 175.934 174.700 0.050 0.000 0.994 350 T CA -0.770 61.350 62.100 0.033 0.000 1.015 350 T CB 1.137 70.023 68.868 0.029 0.000 1.028 350 T HN 0.425 nan 8.240 nan 0.000 0.523 351 K N 0.785 121.215 120.400 0.049 0.000 2.103 351 K HA -0.201 4.122 4.320 0.004 0.000 0.207 351 K C 1.847 178.494 176.600 0.078 0.000 1.048 351 K CA 1.767 58.093 56.287 0.064 0.000 0.930 351 K CB -0.207 32.317 32.500 0.040 0.000 0.716 351 K HN 0.656 nan 8.250 nan 0.000 0.444 352 D N 1.622 122.057 120.400 0.058 0.000 2.103 352 D HA -0.222 4.420 4.640 0.004 0.000 0.190 352 D C 2.141 178.487 176.300 0.077 0.000 0.997 352 D CA 1.857 55.892 54.000 0.059 0.000 0.833 352 D CB 0.038 40.862 40.800 0.040 0.000 0.961 352 D HN 0.276 nan 8.370 nan 0.000 0.447 353 Q N -0.363 119.476 119.800 0.066 0.000 2.389 353 Q HA -0.048 4.294 4.340 0.004 0.000 0.204 353 Q C 2.225 178.270 176.000 0.076 0.000 0.944 353 Q CA 0.317 56.157 55.803 0.062 0.000 0.908 353 Q CB -0.330 28.433 28.738 0.043 0.000 1.002 353 Q HN 0.391 nan 8.270 nan 0.000 0.493 354 L N 0.595 121.878 121.223 0.099 0.000 2.023 354 L HA -0.020 4.322 4.340 0.004 0.000 0.205 354 L C 2.241 179.194 176.870 0.137 0.000 1.073 354 L CA 1.563 56.478 54.840 0.124 0.000 0.745 354 L CB -0.993 41.156 42.059 0.150 0.000 0.900 354 L HN 0.157 nan 8.230 nan 0.000 0.435 355 F N 1.528 121.491 119.950 0.022 0.000 2.126 355 F HA -0.119 4.410 4.527 0.004 0.000 0.299 355 F C -0.572 175.230 175.800 0.003 0.000 1.096 355 F CA 1.661 59.653 58.000 -0.014 0.000 1.255 355 F CB -1.688 37.293 39.000 -0.031 0.000 0.997 355 F HN 0.181 nan 8.300 nan 0.000 0.479 356 P HA -0.198 nan 4.420 nan 0.000 0.216 356 P C 2.143 179.375 177.300 -0.113 0.000 1.150 356 P CA 1.785 64.818 63.100 -0.112 0.000 0.837 356 P CB -0.258 31.449 31.700 0.011 0.000 0.786 357 L N -0.855 120.345 121.223 -0.039 0.000 2.046 357 L HA -0.137 4.205 4.340 0.004 0.000 0.208 357 L C 2.702 179.589 176.870 0.029 0.000 1.077 357 L CA 1.585 56.432 54.840 0.013 0.000 0.747 357 L CB -1.289 40.796 42.059 0.044 0.000 0.896 357 L HN -0.063 nan 8.230 nan 0.000 0.432 358 A N 0.183 122.975 122.820 -0.046 0.000 1.877 358 A HA -0.258 4.064 4.320 0.004 0.000 0.216 358 A C 2.420 179.931 177.584 -0.123 0.000 1.186 358 A CA 2.003 54.005 52.037 -0.059 0.000 0.620 358 A CB -0.498 18.284 19.000 -0.364 0.000 0.822 358 A HN 0.312 nan 8.150 nan 0.000 0.443 359 K N -0.195 119.950 120.400 -0.426 0.000 2.032 359 K HA -0.224 4.099 4.320 0.004 0.000 0.209 359 K C 1.970 178.521 176.600 -0.081 0.000 1.048 359 K CA 1.828 57.893 56.287 -0.371 0.000 0.927 359 K CB -0.245 31.901 32.500 -0.589 0.000 0.712 359 K HN 0.645 nan 8.250 nan 0.000 0.441 360 E N -0.198 119.986 120.200 -0.027 0.000 2.049 360 E HA -0.239 4.113 4.350 0.004 0.000 0.198 360 E C 1.914 178.586 176.600 0.120 0.000 1.007 360 E CA 1.676 58.111 56.400 0.059 0.000 0.809 360 E CB -0.332 29.410 29.700 0.070 0.000 0.749 360 E HN 0.327 nan 8.360 nan 0.000 0.450 361 F N 1.544 121.510 119.950 0.027 0.000 2.091 361 F HA -0.209 4.321 4.527 0.004 0.000 0.299 361 F C 1.959 177.816 175.800 0.094 0.000 1.103 361 F CA 1.464 59.508 58.000 0.073 0.000 1.228 361 F CB -0.231 38.823 39.000 0.089 0.000 0.984 361 F HN -0.086 nan 8.300 nan 0.000 0.477 362 L N -0.313 120.839 121.223 -0.118 0.000 2.156 362 L HA -0.155 4.187 4.340 0.004 0.000 0.208 362 L C 2.139 179.015 176.870 0.009 0.000 1.095 362 L CA 1.069 55.853 54.840 -0.093 0.000 0.770 362 L CB -0.847 41.291 42.059 0.132 0.000 0.914 362 L HN 0.047 nan 8.230 nan 0.000 0.439 363 D N 0.075 120.522 120.400 0.079 0.000 2.104 363 D HA -0.209 4.433 4.640 0.004 0.000 0.194 363 D C 2.277 178.605 176.300 0.046 0.000 0.994 363 D CA 1.200 55.296 54.000 0.161 0.000 0.830 363 D CB -0.180 40.806 40.800 0.310 0.000 0.959 363 D HN 0.349 nan 8.370 nan 0.000 0.452 364 Q N -0.768 119.005 119.800 -0.046 0.000 2.030 364 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 364 Q C 2.138 177.948 176.000 -0.316 0.000 0.986 364 Q CA 1.365 57.106 55.803 -0.103 0.000 0.843 364 Q CB -0.317 28.411 28.738 -0.017 0.000 0.904 364 Q HN 0.392 nan 8.270 nan 0.000 0.420 365 Y N 0.112 119.966 120.300 -0.743 0.000 2.070 365 Y HA -0.323 4.229 4.550 0.004 0.000 0.280 365 Y C 1.845 177.271 175.900 -0.789 0.000 1.148 365 Y CA 1.754 59.136 58.100 -1.197 0.000 1.125 365 Y CB -0.658 37.020 38.460 -1.304 0.000 0.975 365 Y HN 0.105 nan 8.280 nan 0.000 0.492 366 Y N -0.088 119.805 120.300 -0.678 0.000 2.274 366 Y HA -0.236 4.317 4.550 0.004 0.000 0.290 366 Y C 2.820 178.469 175.900 -0.418 0.000 1.145 366 Y CA 1.729 59.427 58.100 -0.670 0.000 1.203 366 Y CB -0.573 37.353 38.460 -0.890 0.000 0.984 366 Y HN 0.116 nan 8.280 nan 0.000 0.533 367 S N -0.469 115.157 115.700 -0.124 0.000 2.359 367 S HA -0.261 4.211 4.470 0.004 0.000 0.224 367 S C 2.306 176.807 174.600 -0.164 0.000 1.035 367 S CA 1.585 59.735 58.200 -0.083 0.000 1.018 367 S CB -0.708 62.433 63.200 -0.098 0.000 0.876 367 S HN 0.668 nan 8.310 nan 0.000 0.448 368 S N 2.640 118.184 115.700 -0.259 0.000 2.382 368 S HA -0.103 4.370 4.470 0.004 0.000 0.228 368 S C 1.770 176.237 174.600 -0.222 0.000 1.027 368 S CA 1.315 59.406 58.200 -0.181 0.000 0.991 368 S CB -0.929 62.211 63.200 -0.100 0.000 0.823 368 S HN 0.724 nan 8.310 nan 0.000 0.469 369 I N -1.919 118.401 120.570 -0.417 0.000 3.646 369 I HA 0.329 4.501 4.170 0.004 0.000 0.301 369 I C 0.195 176.204 176.117 -0.179 0.000 1.276 369 I CA -0.189 60.913 61.300 -0.330 0.000 1.254 369 I CB -0.716 36.976 38.000 -0.512 0.000 1.020 369 I HN 0.055 nan 8.210 nan 0.000 0.473 370 K N 1.814 122.137 120.400 -0.129 0.000 3.096 370 K HA -0.146 4.177 4.320 0.004 0.000 0.266 370 K C -0.082 176.514 176.600 -0.008 0.000 1.043 370 K CA 0.332 56.590 56.287 -0.048 0.000 0.758 370 K CB -0.936 31.542 32.500 -0.036 0.000 1.260 370 K HN 0.493 nan 8.250 nan 0.000 0.481 371 R N 0.073 120.580 120.500 0.013 0.000 2.659 371 R HA 0.137 4.479 4.340 0.004 0.000 0.418 371 R C -0.190 176.185 176.300 0.126 0.000 1.076 371 R CA -0.371 55.782 56.100 0.088 0.000 1.093 371 R CB -0.031 30.361 30.300 0.153 0.000 1.400 371 R HN 0.209 nan 8.270 nan 0.000 0.583 372 F N 1.282 121.215 119.950 -0.028 0.000 2.543 372 F HA 0.273 4.802 4.527 0.004 0.000 0.375 372 F C 1.374 177.254 175.800 0.133 0.000 1.075 372 F CA 1.663 59.666 58.000 0.004 0.000 1.225 372 F CB 0.680 39.658 39.000 -0.037 0.000 1.099 372 F HN 0.522 nan 8.300 nan 0.000 0.561 373 G N 3.139 111.857 108.800 -0.136 0.000 2.176 373 G HA2 -0.288 3.674 3.960 0.004 0.000 0.253 373 G HA3 -0.288 3.674 3.960 0.004 0.000 0.253 373 G C 0.243 175.073 174.900 -0.117 0.000 0.979 373 G CA 0.200 45.167 45.100 -0.221 0.000 0.641 373 G HN 1.174 nan 8.290 nan 0.000 0.530 374 S N -0.324 115.346 115.700 -0.051 0.000 2.584 374 S HA 0.430 4.902 4.470 0.004 0.000 0.270 374 S C 1.376 175.907 174.600 -0.114 0.000 1.346 374 S CA 0.675 58.844 58.200 -0.050 0.000 1.018 374 S CB 1.764 64.965 63.200 0.001 0.000 0.899 374 S HN 0.524 nan 8.310 nan 0.000 0.542 375 K N 1.321 121.672 120.400 -0.082 0.000 2.074 375 K HA -0.202 4.121 4.320 0.004 0.000 0.209 375 K C 2.222 178.759 176.600 -0.105 0.000 1.048 375 K CA 1.563 57.795 56.287 -0.091 0.000 0.926 375 K CB -0.874 31.595 32.500 -0.053 0.000 0.713 375 K HN 0.803 nan 8.250 nan 0.000 0.444 376 A N 0.192 122.971 122.820 -0.069 0.000 1.933 376 A HA -0.221 4.102 4.320 0.004 0.000 0.218 376 A C 2.036 179.478 177.584 -0.237 0.000 1.175 376 A CA 1.738 53.748 52.037 -0.044 0.000 0.628 376 A CB -0.856 18.198 19.000 0.089 0.000 0.814 376 A HN 0.636 nan 8.150 nan 0.000 0.444 377 H N -1.234 117.438 119.070 -0.662 0.000 2.326 377 H HA -0.097 4.461 4.556 0.004 0.000 0.301 377 H C 1.964 176.917 175.328 -0.625 0.000 1.081 377 H CA 1.491 56.799 56.048 -1.233 0.000 1.334 377 H CB -0.059 29.075 29.762 -1.047 0.000 1.385 377 H HN 0.326 nan 8.280 nan 0.000 0.504 378 M N 0.807 120.123 119.600 -0.473 0.000 2.175 378 M HA -0.127 4.355 4.480 0.004 0.000 0.264 378 M C 1.581 177.746 176.300 -0.225 0.000 1.063 378 M CA 1.021 56.083 55.300 -0.398 0.000 1.119 378 M CB -0.693 31.722 32.600 -0.307 0.000 1.377 378 M HN 0.307 nan 8.290 nan 0.000 0.415 379 D N -0.075 120.228 120.400 -0.162 0.000 2.144 379 D HA -0.146 4.496 4.640 0.004 0.000 0.199 379 D C 2.117 178.384 176.300 -0.055 0.000 0.984 379 D CA 1.063 55.011 54.000 -0.086 0.000 0.834 379 D CB -0.242 40.527 40.800 -0.051 0.000 0.955 379 D HN 0.153 nan 8.370 nan 0.000 0.465 380 R N 0.636 121.099 120.500 -0.062 0.000 2.073 380 R HA 0.036 4.379 4.340 0.004 0.000 0.229 380 R C 2.265 178.575 176.300 0.018 0.000 1.120 380 R CA 0.771 56.883 56.100 0.019 0.000 0.967 380 R CB -0.717 29.649 30.300 0.110 0.000 0.862 380 R HN 0.162 nan 8.270 nan 0.000 0.436 381 L N 0.230 121.431 121.223 -0.036 0.000 1.989 381 L HA -0.186 4.157 4.340 0.004 0.000 0.211 381 L C 2.547 179.463 176.870 0.078 0.000 1.071 381 L CA 2.129 56.985 54.840 0.027 0.000 0.749 381 L CB -0.643 41.379 42.059 -0.062 0.000 0.890 381 L HN 0.388 nan 8.230 nan 0.000 0.431 382 E N 0.161 120.352 120.200 -0.014 0.000 2.058 382 E HA -0.303 4.050 4.350 0.004 0.000 0.194 382 E C 2.139 178.723 176.600 -0.026 0.000 0.997 382 E CA 1.600 57.976 56.400 -0.039 0.000 0.801 382 E CB 0.001 29.664 29.700 -0.062 0.000 0.746 382 E HN 0.430 nan 8.360 nan 0.000 0.450 383 E N -0.131 120.066 120.200 -0.004 0.000 2.077 383 E HA -0.172 4.180 4.350 0.004 0.000 0.193 383 E C 2.109 178.725 176.600 0.026 0.000 0.989 383 E CA 1.311 57.719 56.400 0.012 0.000 0.800 383 E CB 0.141 29.859 29.700 0.030 0.000 0.746 383 E HN 0.174 nan 8.360 nan 0.000 0.452 384 V N 1.925 121.859 119.914 0.034 0.000 2.307 384 V HA -0.278 3.844 4.120 0.004 0.000 0.245 384 V C 2.429 178.541 176.094 0.030 0.000 1.045 384 V CA 2.044 64.338 62.300 -0.009 0.000 1.024 384 V CB -0.904 30.828 31.823 -0.153 0.000 0.651 384 V HN 0.441 nan 8.190 nan 0.000 0.449 385 N N 0.242 118.984 118.700 0.071 0.000 2.037 385 N HA -0.280 4.462 4.740 0.004 0.000 0.196 385 N C 1.900 177.308 175.510 -0.169 0.000 1.034 385 N CA 1.829 54.737 53.050 -0.236 0.000 0.861 385 N CB -0.072 38.114 38.487 -0.502 0.000 1.039 385 N HN 0.480 nan 8.380 nan 0.000 0.427 386 K N 0.436 120.776 120.400 -0.100 0.000 2.211 386 K HA -0.117 4.205 4.320 0.004 0.000 0.203 386 K C 1.892 178.480 176.600 -0.021 0.000 1.050 386 K CA 0.785 57.032 56.287 -0.067 0.000 0.945 386 K CB -0.029 32.441 32.500 -0.049 0.000 0.732 386 K HN 0.351 nan 8.250 nan 0.000 0.451 387 E N 1.003 121.211 120.200 0.015 0.000 2.107 387 E HA -0.108 4.244 4.350 0.004 0.000 0.191 387 E C 1.897 178.540 176.600 0.072 0.000 0.982 387 E CA 0.592 57.027 56.400 0.059 0.000 0.809 387 E CB 0.133 29.899 29.700 0.111 0.000 0.756 387 E HN 0.217 nan 8.360 nan 0.000 0.459 388 I N 1.655 122.268 120.570 0.072 0.000 2.163 388 I HA -0.281 3.892 4.170 0.004 0.000 0.240 388 I C 2.569 178.704 176.117 0.031 0.000 1.081 388 I CA 1.621 62.972 61.300 0.086 0.000 1.353 388 I CB -0.521 37.546 38.000 0.112 0.000 1.054 388 I HN 0.229 nan 8.210 nan 0.000 0.407 389 E N 0.468 120.655 120.200 -0.020 0.000 2.204 389 E HA -0.238 4.114 4.350 0.004 0.000 0.195 389 E C 2.118 178.710 176.600 -0.013 0.000 0.990 389 E CA 1.685 58.066 56.400 -0.033 0.000 0.821 389 E CB -0.245 29.411 29.700 -0.073 0.000 0.750 389 E HN 0.374 nan 8.360 nan 0.000 0.477 390 S N 0.337 116.035 115.700 -0.003 0.000 2.387 390 S HA -0.073 4.400 4.470 0.004 0.000 0.221 390 S C 2.122 176.730 174.600 0.013 0.000 1.041 390 S CA 1.422 59.624 58.200 0.003 0.000 0.959 390 S CB -0.167 63.036 63.200 0.004 0.000 0.843 390 S HN 0.533 nan 8.310 nan 0.000 0.488 391 T N -2.743 111.827 114.554 0.027 0.000 3.010 391 T HA 0.366 4.719 4.350 0.004 0.000 0.257 391 T C 0.721 175.441 174.700 0.033 0.000 1.020 391 T CA 0.884 63.001 62.100 0.029 0.000 0.938 391 T CB 0.028 68.917 68.868 0.035 0.000 1.049 391 T HN 0.358 nan 8.240 nan 0.000 0.522 392 S N -0.497 115.229 115.700 0.043 0.000 2.857 392 S HA -0.157 4.316 4.470 0.004 0.000 0.268 392 S C 0.344 174.989 174.600 0.075 0.000 1.297 392 S CA 1.412 59.642 58.200 0.049 0.000 1.280 392 S CB -2.231 60.988 63.200 0.030 0.000 1.562 392 S HN 1.031 nan 8.310 nan 0.000 0.661 393 T N -0.470 114.143 114.554 0.098 0.000 2.647 393 T HA 0.727 5.079 4.350 0.004 0.000 0.295 393 T C -1.833 173.015 174.700 0.246 0.000 1.126 393 T CA -0.023 62.154 62.100 0.128 0.000 1.040 393 T CB 1.507 70.382 68.868 0.011 0.000 1.472 393 T HN 0.773 nan 8.240 nan 0.000 0.500 394 Y N -0.672 119.638 120.300 0.017 0.000 2.689 394 Y HA 0.787 5.339 4.550 0.004 0.000 0.333 394 Y C -1.486 174.432 175.900 0.029 0.000 1.208 394 Y CA -1.255 56.866 58.100 0.035 0.000 1.055 394 Y CB 1.010 39.511 38.460 0.069 0.000 1.304 394 Y HN 0.385 nan 8.280 nan 0.000 0.455 395 Q N 2.378 122.217 119.800 0.065 0.000 2.282 395 Q HA 0.470 4.812 4.340 0.004 0.000 0.260 395 Q C -0.943 175.107 176.000 0.084 0.000 0.964 395 Q CA -0.767 55.029 55.803 -0.013 0.000 0.880 395 Q CB 2.691 31.453 28.738 0.040 0.000 1.286 395 Q HN 0.794 nan 8.270 nan 0.000 0.445 396 L N 2.607 123.840 121.223 0.016 0.000 2.380 396 L HA 0.199 4.541 4.340 0.004 0.000 0.273 396 L C 0.788 177.695 176.870 0.062 0.000 1.138 396 L CA -0.501 54.394 54.840 0.090 0.000 0.832 396 L CB 0.312 42.402 42.059 0.051 0.000 1.124 396 L HN 0.211 nan 8.230 nan 0.000 0.454 397 K N 1.849 122.284 120.400 0.059 0.000 2.336 397 K HA -0.004 4.318 4.320 0.004 0.000 0.262 397 K C 0.524 177.112 176.600 -0.019 0.000 0.992 397 K CA -0.228 56.068 56.287 0.016 0.000 0.927 397 K CB 0.550 33.050 32.500 -0.001 0.000 0.956 397 K HN 0.457 nan 8.250 nan 0.000 0.495 398 D N 0.788 121.177 120.400 -0.018 0.000 2.123 398 D HA -0.157 4.486 4.640 0.004 0.000 0.196 398 D C 1.703 177.984 176.300 -0.032 0.000 0.992 398 D CA 2.146 56.129 54.000 -0.029 0.000 0.833 398 D CB -0.334 40.455 40.800 -0.018 0.000 0.954 398 D HN 0.738 nan 8.370 nan 0.000 0.455 399 T N -1.016 113.518 114.554 -0.034 0.000 2.788 399 T HA -0.147 4.205 4.350 0.004 0.000 0.268 399 T C 1.804 176.448 174.700 -0.094 0.000 1.044 399 T CA 1.209 63.297 62.100 -0.020 0.000 1.139 399 T CB -0.345 68.527 68.868 0.007 0.000 0.867 399 T HN 0.221 nan 8.240 nan 0.000 0.454 400 E N 0.672 120.728 120.200 -0.239 0.000 2.107 400 E HA 0.096 4.449 4.350 0.004 0.000 0.191 400 E C 2.067 178.731 176.600 0.107 0.000 0.982 400 E CA 0.595 56.850 56.400 -0.242 0.000 0.809 400 E CB -0.246 29.353 29.700 -0.168 0.000 0.756 400 E HN 0.290 nan 8.360 nan 0.000 0.459 401 L N 1.053 122.281 121.223 0.009 0.000 2.017 401 L HA -0.167 4.175 4.340 0.004 0.000 0.208 401 L C 2.049 178.907 176.870 -0.020 0.000 1.073 401 L CA 1.530 56.334 54.840 -0.060 0.000 0.745 401 L CB -0.182 41.795 42.059 -0.137 0.000 0.894 401 L HN 0.114 nan 8.230 nan 0.000 0.432 402 I N -1.777 118.805 120.570 0.020 0.000 2.142 402 I HA -0.363 3.809 4.170 0.004 0.000 0.240 402 I C 2.385 178.604 176.117 0.169 0.000 1.078 402 I CA 1.865 63.196 61.300 0.052 0.000 1.343 402 I CB -0.526 37.499 38.000 0.043 0.000 1.046 402 I HN 0.350 nan 8.210 nan 0.000 0.405 403 Y N 1.655 122.039 120.300 0.139 0.000 2.128 403 Y HA -0.222 4.330 4.550 0.004 0.000 0.284 403 Y C 2.411 178.503 175.900 0.319 0.000 1.154 403 Y CA 1.735 59.995 58.100 0.266 0.000 1.149 403 Y CB -0.833 37.788 38.460 0.268 0.000 0.976 403 Y HN 0.100 nan 8.280 nan 0.000 0.505 404 G N -0.044 108.986 108.800 0.383 0.000 2.446 404 G HA2 -0.322 3.640 3.960 0.004 0.000 0.217 404 G HA3 -0.322 3.640 3.960 0.004 0.000 0.217 404 G C 1.792 176.689 174.900 -0.005 0.000 1.168 404 G CA 1.209 46.428 45.100 0.199 0.000 0.771 404 G HN 0.632 nan 8.290 nan 0.000 0.551 405 A N 0.619 123.426 122.820 -0.023 0.000 1.898 405 A HA 0.050 4.372 4.320 0.004 0.000 0.216 405 A C 2.297 179.939 177.584 0.096 0.000 1.181 405 A CA 1.883 53.895 52.037 -0.042 0.000 0.620 405 A CB -0.334 18.644 19.000 -0.037 0.000 0.819 405 A HN 0.375 nan 8.150 nan 0.000 0.442 406 K N -1.277 119.223 120.400 0.166 0.000 2.103 406 K HA -0.193 4.129 4.320 0.004 0.000 0.207 406 K C 1.884 178.567 176.600 0.138 0.000 1.048 406 K CA 1.824 58.281 56.287 0.283 0.000 0.930 406 K CB -0.279 32.416 32.500 0.324 0.000 0.716 406 K HN 0.655 nan 8.250 nan 0.000 0.444 407 H N -0.357 118.648 119.070 -0.108 0.000 2.448 407 H HA 0.104 4.662 4.556 0.004 0.000 0.292 407 H C 1.900 177.116 175.328 -0.186 0.000 1.035 407 H CA 1.020 56.908 56.048 -0.266 0.000 1.349 407 H CB -0.042 29.465 29.762 -0.424 0.000 1.425 407 H HN 0.222 nan 8.280 nan 0.000 0.539 408 A N 0.667 123.421 122.820 -0.109 0.000 1.917 408 A HA -0.233 4.089 4.320 0.004 0.000 0.219 408 A C 2.071 179.668 177.584 0.022 0.000 1.182 408 A CA 1.715 53.590 52.037 -0.270 0.000 0.633 408 A CB -1.044 17.436 19.000 -0.866 0.000 0.819 408 A HN 0.621 nan 8.150 nan 0.000 0.448 409 W N 0.715 122.003 121.300 -0.020 0.000 2.378 409 W HA -0.117 4.545 4.660 0.004 0.000 0.313 409 W C 2.371 178.850 176.519 -0.066 0.000 1.197 409 W CA 1.543 58.920 57.345 0.054 0.000 1.304 409 W CB -0.803 28.692 29.460 0.058 0.000 1.148 409 W HN 0.352 nan 8.180 nan 0.000 0.494 410 R N 0.233 120.637 120.500 -0.160 0.000 2.117 410 R HA -0.210 4.133 4.340 0.004 0.000 0.243 410 R C 1.560 177.678 176.300 -0.303 0.000 1.143 410 R CA 1.897 57.666 56.100 -0.551 0.000 0.968 410 R CB -0.546 29.021 30.300 -1.222 0.000 0.863 410 R HN 0.134 nan 8.270 nan 0.000 0.444 411 N N 0.070 118.664 118.700 -0.178 0.000 2.461 411 N HA 0.012 4.754 4.740 0.004 0.000 0.188 411 N C -0.402 175.082 175.510 -0.043 0.000 1.134 411 N CA 0.584 53.569 53.050 -0.109 0.000 0.878 411 N CB 0.496 38.934 38.487 -0.080 0.000 0.972 411 N HN 0.148 nan 8.380 nan 0.000 0.456 412 A N 1.065 123.909 122.820 0.039 0.000 2.544 412 A HA 0.182 4.505 4.320 0.004 0.000 0.301 412 A C 1.430 179.026 177.584 0.019 0.000 1.368 412 A CA -0.254 51.823 52.037 0.067 0.000 1.045 412 A CB -0.218 18.887 19.000 0.175 0.000 1.129 412 A HN 0.266 nan 8.150 nan 0.000 0.540 413 S N 2.673 118.344 115.700 -0.049 0.000 2.442 413 S HA -0.169 4.303 4.470 0.004 0.000 0.236 413 S C 1.461 176.025 174.600 -0.060 0.000 1.007 413 S CA 1.143 59.308 58.200 -0.058 0.000 0.965 413 S CB -0.230 62.897 63.200 -0.122 0.000 0.773 413 S HN 0.750 nan 8.310 nan 0.000 0.504 414 R N -0.304 120.127 120.500 -0.115 0.000 2.310 414 R HA 0.253 4.595 4.340 0.004 0.000 0.202 414 R C 0.140 176.447 176.300 0.013 0.000 0.933 414 R CA 0.046 56.083 56.100 -0.105 0.000 1.054 414 R CB -0.209 29.834 30.300 -0.429 0.000 0.985 414 R HN 0.432 nan 8.270 nan 0.000 0.489 415 C N 0.478 119.780 119.300 0.004 0.000 2.239 415 C HA 0.224 4.686 4.460 0.004 0.000 0.325 415 C C 1.901 176.853 174.990 -0.064 0.000 1.231 415 C CA -0.708 58.337 59.018 0.045 0.000 1.652 415 C CB 0.461 28.302 27.740 0.169 0.000 2.284 415 C HN 0.275 nan 8.230 nan 0.000 0.499 416 V N 5.942 125.772 119.914 -0.139 0.000 3.217 416 V HA 0.140 4.262 4.120 0.004 0.000 0.264 416 V C 1.894 178.001 176.094 0.022 0.000 1.135 416 V CA 2.305 64.429 62.300 -0.294 0.000 1.142 416 V CB -0.195 31.488 31.823 -0.233 0.000 0.754 416 V HN 1.075 nan 8.190 nan 0.000 0.484 417 G N -0.808 108.051 108.800 0.098 0.000 3.314 417 G HA2 0.014 3.976 3.960 0.004 0.000 0.238 417 G HA3 0.014 3.976 3.960 0.004 0.000 0.238 417 G C 1.310 176.277 174.900 0.113 0.000 1.184 417 G CA -0.301 44.878 45.100 0.133 0.000 0.806 417 G HN 0.441 nan 8.290 nan 0.000 0.536 418 R N -0.238 120.279 120.500 0.028 0.000 2.276 418 R HA 0.183 4.525 4.340 0.004 0.000 0.203 418 R C 2.063 177.899 176.300 -0.773 0.000 1.017 418 R CA -0.034 55.834 56.100 -0.388 0.000 1.010 418 R CB -0.161 29.999 30.300 -0.233 0.000 0.900 418 R HN 0.431 nan 8.270 nan 0.000 0.469 419 I N 1.158 121.370 120.570 -0.597 0.000 2.399 419 I HA -0.314 3.859 4.170 0.004 0.000 0.254 419 I C 1.369 177.317 176.117 -0.282 0.000 1.146 419 I CA 1.456 62.517 61.300 -0.398 0.000 1.412 419 I CB 0.164 38.137 38.000 -0.045 0.000 1.076 419 I HN 0.231 nan 8.210 nan 0.000 0.432 420 Q N 0.319 119.913 119.800 -0.344 0.000 2.360 420 Q HA -0.102 4.240 4.340 0.004 0.000 0.202 420 Q C 1.646 177.157 176.000 -0.816 0.000 0.915 420 Q CA 0.509 56.102 55.803 -0.349 0.000 0.943 420 Q CB -0.188 28.521 28.738 -0.049 0.000 1.064 420 Q HN 0.805 nan 8.270 nan 0.000 0.511 421 W N 1.323 121.858 121.300 -1.276 0.000 2.313 421 W HA -0.225 4.437 4.660 0.004 0.000 0.293 421 W C 1.285 177.434 176.519 -0.616 0.000 1.216 421 W CA 1.601 58.035 57.345 -1.517 0.000 1.223 421 W CB -1.164 27.628 29.460 -1.113 0.000 1.138 421 W HN 0.159 nan 8.180 nan 0.000 0.535 422 S N 0.568 115.438 115.700 -1.383 0.000 2.527 422 S HA 0.068 4.540 4.470 0.004 0.000 0.222 422 S C 0.589 174.903 174.600 -0.476 0.000 0.985 422 S CA 0.139 57.625 58.200 -1.190 0.000 0.921 422 S CB -0.336 61.978 63.200 -1.477 0.000 0.772 422 S HN 0.202 nan 8.310 nan 0.000 0.529 423 K N 1.445 121.669 120.400 -0.293 0.000 2.296 423 K HA 0.549 4.871 4.320 0.004 0.000 0.257 423 K C -1.394 175.288 176.600 0.136 0.000 1.088 423 K CA -0.345 55.908 56.287 -0.056 0.000 0.980 423 K CB 1.108 33.608 32.500 0.000 0.000 1.430 423 K HN 0.228 nan 8.250 nan 0.000 0.441 424 L N 2.054 123.345 121.223 0.113 0.000 2.516 424 L HA 0.288 4.630 4.340 0.004 0.000 0.267 424 L C -1.434 175.432 176.870 -0.007 0.000 0.957 424 L CA -0.540 54.403 54.840 0.172 0.000 0.860 424 L CB 1.982 44.226 42.059 0.308 0.000 1.265 424 L HN 0.349 nan 8.230 nan 0.000 0.403 425 Q N 3.067 122.813 119.800 -0.090 0.000 2.307 425 Q HA 0.517 4.860 4.340 0.004 0.000 0.259 425 Q C -1.413 174.260 176.000 -0.544 0.000 0.998 425 Q CA 0.004 55.583 55.803 -0.374 0.000 0.923 425 Q CB 1.088 29.512 28.738 -0.524 0.000 1.196 425 Q HN 0.546 nan 8.270 nan 0.000 0.416 426 V N 6.193 125.796 119.914 -0.519 0.000 2.370 426 V HA 0.394 4.516 4.120 0.004 0.000 0.279 426 V C -0.632 175.113 176.094 -0.582 0.000 1.029 426 V CA -0.483 61.565 62.300 -0.420 0.000 0.870 426 V CB 0.359 32.053 31.823 -0.214 0.000 0.984 426 V HN 0.621 nan 8.190 nan 0.000 0.451 427 F N 2.682 122.510 119.950 -0.204 0.000 2.411 427 F HA 0.391 4.920 4.527 0.004 0.000 0.352 427 F C 0.399 176.037 175.800 -0.270 0.000 1.123 427 F CA -1.027 56.848 58.000 -0.209 0.000 1.044 427 F CB 1.198 40.084 39.000 -0.190 0.000 1.135 427 F HN 0.417 nan 8.300 nan 0.000 0.461 428 D N 3.124 123.492 120.400 -0.053 0.000 2.365 428 D HA 0.385 5.027 4.640 0.004 0.000 0.237 428 D C 0.030 176.151 176.300 -0.298 0.000 1.190 428 D CA 0.023 53.919 54.000 -0.173 0.000 0.867 428 D CB 1.261 42.002 40.800 -0.098 0.000 1.050 428 D HN 0.620 nan 8.370 nan 0.000 0.491 429 A N 4.623 127.098 122.820 -0.576 0.000 2.713 429 A HA 0.176 4.498 4.320 0.004 0.000 0.296 429 A C 1.547 178.838 177.584 -0.489 0.000 1.255 429 A CA -0.398 51.052 52.037 -0.978 0.000 0.955 429 A CB -0.001 17.877 19.000 -1.870 0.000 1.149 429 A HN 0.549 nan 8.150 nan 0.000 0.538 430 R N 0.428 120.772 120.500 -0.260 0.000 2.276 430 R HA -0.061 4.281 4.340 0.004 0.000 0.203 430 R C 0.678 176.935 176.300 -0.072 0.000 1.017 430 R CA 1.134 57.151 56.100 -0.140 0.000 1.010 430 R CB 0.050 30.312 30.300 -0.063 0.000 0.900 430 R HN 0.651 nan 8.270 nan 0.000 0.469 431 D N -0.611 119.780 120.400 -0.015 0.000 2.349 431 D HA -0.064 4.578 4.640 0.004 0.000 0.224 431 D C 0.290 176.674 176.300 0.140 0.000 1.029 431 D CA -0.203 53.839 54.000 0.070 0.000 0.879 431 D CB -0.474 40.389 40.800 0.106 0.000 0.906 431 D HN -0.009 nan 8.370 nan 0.000 0.528 432 C N 1.184 120.564 119.300 0.134 0.000 2.644 432 C HA 0.463 4.925 4.460 0.004 0.000 0.417 432 C C 1.845 177.031 174.990 0.327 0.000 1.304 432 C CA 0.692 59.890 59.018 0.300 0.000 2.035 432 C CB 0.038 28.029 27.740 0.418 0.000 2.673 432 C HN 0.573 nan 8.230 nan 0.000 0.602 433 T N 0.378 115.158 114.554 0.377 0.000 2.969 433 T HA 0.254 4.607 4.350 0.004 0.000 0.258 433 T C 0.363 175.244 174.700 0.301 0.000 0.962 433 T CA 0.624 62.958 62.100 0.390 0.000 0.903 433 T CB -0.128 68.882 68.868 0.236 0.000 1.177 433 T HN 0.867 nan 8.240 nan 0.000 0.511 434 T N -1.620 113.094 114.554 0.266 0.000 2.901 434 T HA 0.819 5.171 4.350 0.004 0.000 0.293 434 T C 1.471 176.257 174.700 0.143 0.000 1.084 434 T CA -0.239 61.962 62.100 0.168 0.000 1.008 434 T CB 1.512 70.495 68.868 0.192 0.000 1.170 434 T HN 0.097 nan 8.240 nan 0.000 0.509 435 A N 0.268 123.143 122.820 0.091 0.000 1.908 435 A HA -0.086 4.236 4.320 0.004 0.000 0.218 435 A C 2.008 179.529 177.584 -0.106 0.000 1.181 435 A CA 2.054 54.111 52.037 0.034 0.000 0.627 435 A CB -1.584 17.507 19.000 0.152 0.000 0.818 435 A HN 1.022 nan 8.150 nan 0.000 0.445 436 H N -0.732 118.374 119.070 0.059 0.000 2.352 436 H HA -0.050 4.508 4.556 0.004 0.000 0.299 436 H C 2.393 177.718 175.328 -0.005 0.000 1.097 436 H CA 1.709 57.741 56.048 -0.028 0.000 1.311 436 H CB -0.397 29.450 29.762 0.143 0.000 1.377 436 H HN 0.495 nan 8.280 nan 0.000 0.504 437 G N 0.218 109.140 108.800 0.204 0.000 2.446 437 G HA2 -0.311 3.651 3.960 0.004 0.000 0.217 437 G HA3 -0.311 3.651 3.960 0.004 0.000 0.217 437 G C 1.639 176.707 174.900 0.281 0.000 1.168 437 G CA 1.286 46.519 45.100 0.223 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.551 438 M N -0.537 119.186 119.600 0.205 0.000 2.080 438 M HA 0.009 4.491 4.480 0.004 0.000 0.260 438 M C 2.344 178.702 176.300 0.097 0.000 1.068 438 M CA 1.443 56.820 55.300 0.129 0.000 1.109 438 M CB -0.512 31.925 32.600 -0.271 0.000 1.342 438 M HN 0.283 nan 8.290 nan 0.000 0.405 439 F N 1.292 121.032 119.950 -0.349 0.000 2.120 439 F HA -0.336 4.193 4.527 0.004 0.000 0.300 439 F C 2.103 177.802 175.800 -0.168 0.000 1.095 439 F CA 2.075 59.811 58.000 -0.440 0.000 1.249 439 F CB -0.213 38.146 39.000 -1.068 0.000 0.995 439 F HN 0.198 nan 8.300 nan 0.000 0.480 440 N N -0.706 117.870 118.700 -0.207 0.000 2.106 440 N HA -0.225 4.517 4.740 0.004 0.000 0.188 440 N C 1.796 177.161 175.510 -0.243 0.000 1.029 440 N CA 1.792 54.665 53.050 -0.295 0.000 0.848 440 N CB -0.658 37.714 38.487 -0.191 0.000 1.007 440 N HN 0.449 nan 8.380 nan 0.000 0.423 441 Y N 0.345 120.605 120.300 -0.066 0.000 2.207 441 Y HA -0.103 4.449 4.550 0.004 0.000 0.287 441 Y C 2.076 177.925 175.900 -0.084 0.000 1.156 441 Y CA 1.117 59.185 58.100 -0.054 0.000 1.182 441 Y CB -0.046 38.470 38.460 0.095 0.000 0.979 441 Y HN 0.146 nan 8.280 nan 0.000 0.521 442 I N -1.746 118.895 120.570 0.119 0.000 2.233 442 I HA -0.317 3.855 4.170 0.004 0.000 0.243 442 I C 2.343 178.393 176.117 -0.111 0.000 1.093 442 I CA 0.667 61.977 61.300 0.017 0.000 1.380 442 I CB -0.517 37.498 38.000 0.025 0.000 1.067 442 I HN 0.292 nan 8.210 nan 0.000 0.413 443 C N 1.099 120.229 119.300 -0.283 0.000 2.398 443 C HA -0.204 4.258 4.460 0.004 0.000 0.276 443 C C 2.638 177.529 174.990 -0.164 0.000 1.222 443 C CA 1.224 60.062 59.018 -0.300 0.000 1.746 443 C CB -1.480 25.948 27.740 -0.521 0.000 2.039 443 C HN 0.560 nan 8.230 nan 0.000 0.470 444 N N -0.397 118.193 118.700 -0.182 0.000 2.166 444 N HA -0.137 4.605 4.740 0.004 0.000 0.186 444 N C 1.444 176.866 175.510 -0.146 0.000 1.019 444 N CA 1.536 54.476 53.050 -0.183 0.000 0.856 444 N CB -0.859 37.455 38.487 -0.288 0.000 0.993 444 N HN 0.796 nan 8.380 nan 0.000 0.426 445 H N 0.121 119.044 119.070 -0.246 0.000 2.321 445 H HA 0.006 4.564 4.556 0.004 0.000 0.300 445 H C 1.804 177.151 175.328 0.031 0.000 1.087 445 H CA 1.333 57.297 56.048 -0.140 0.000 1.319 445 H CB 0.093 29.817 29.762 -0.064 0.000 1.379 445 H HN -0.096 nan 8.280 nan 0.000 0.501 446 V N 1.043 121.097 119.914 0.233 0.000 2.332 446 V HA -0.254 3.868 4.120 0.004 0.000 0.248 446 V C 2.523 178.696 176.094 0.131 0.000 1.055 446 V CA 2.270 64.666 62.300 0.160 0.000 1.038 446 V CB -0.502 31.331 31.823 0.018 0.000 0.651 446 V HN 0.423 nan 8.190 nan 0.000 0.450 447 K N -1.000 119.448 120.400 0.079 0.000 2.031 447 K HA -0.212 4.110 4.320 0.004 0.000 0.205 447 K C 2.278 178.935 176.600 0.094 0.000 1.049 447 K CA 1.761 58.081 56.287 0.056 0.000 0.939 447 K CB -0.357 32.152 32.500 0.015 0.000 0.717 447 K HN 0.513 nan 8.250 nan 0.000 0.438 448 Y N 0.799 121.109 120.300 0.016 0.000 2.128 448 Y HA -0.265 4.287 4.550 0.004 0.000 0.284 448 Y C 1.935 177.894 175.900 0.098 0.000 1.154 448 Y CA 1.925 60.064 58.100 0.065 0.000 1.149 448 Y CB -0.307 38.224 38.460 0.118 0.000 0.976 448 Y HN 0.169 nan 8.280 nan 0.000 0.505 449 A N -0.831 122.143 122.820 0.257 0.000 1.930 449 A HA -0.129 4.193 4.320 0.004 0.000 0.217 449 A C 2.196 179.841 177.584 0.102 0.000 1.175 449 A CA 2.033 54.191 52.037 0.202 0.000 0.627 449 A CB -1.239 17.944 19.000 0.304 0.000 0.815 449 A HN 0.509 nan 8.150 nan 0.000 0.443 450 T N -0.121 114.490 114.554 0.094 0.000 2.737 450 T HA -0.121 4.231 4.350 0.004 0.000 0.265 450 T C 1.124 175.828 174.700 0.006 0.000 1.038 450 T CA 1.385 63.526 62.100 0.068 0.000 1.144 450 T CB -0.410 68.496 68.868 0.064 0.000 0.866 450 T HN 0.656 nan 8.240 nan 0.000 0.434 451 N N 1.164 119.839 118.700 -0.042 0.000 2.716 451 N HA -0.232 4.510 4.740 0.004 0.000 0.250 451 N C -0.400 175.078 175.510 -0.052 0.000 1.033 451 N CA 0.777 53.775 53.050 -0.088 0.000 0.727 451 N CB -1.605 36.788 38.487 -0.156 0.000 0.950 451 N HN 0.597 nan 8.380 nan 0.000 0.541 452 K N -2.539 117.844 120.400 -0.029 0.000 3.016 452 K HA -0.225 4.098 4.320 0.004 0.000 0.262 452 K C 1.052 177.632 176.600 -0.032 0.000 1.043 452 K CA 0.992 57.263 56.287 -0.027 0.000 0.761 452 K CB -1.804 30.678 32.500 -0.030 0.000 1.230 452 K HN 0.960 nan 8.250 nan 0.000 0.485 453 G N 0.540 109.326 108.800 -0.022 0.000 2.259 453 G HA2 -0.321 3.641 3.960 0.004 0.000 0.217 453 G HA3 -0.321 3.641 3.960 0.004 0.000 0.217 453 G C -0.091 174.791 174.900 -0.031 0.000 1.001 453 G CA 0.127 45.212 45.100 -0.026 0.000 0.627 453 G HN 0.483 nan 8.290 nan 0.000 0.501 454 N N 1.201 119.872 118.700 -0.048 0.000 3.188 454 N HA 0.422 5.164 4.740 0.004 0.000 0.279 454 N C 0.136 175.611 175.510 -0.060 0.000 1.213 454 N CA -0.668 52.336 53.050 -0.077 0.000 1.138 454 N CB -0.121 38.317 38.487 -0.081 0.000 1.417 454 N HN 0.147 nan 8.380 nan 0.000 0.526 455 L N 2.320 123.533 121.223 -0.017 0.000 2.525 455 L HA 0.064 4.406 4.340 0.004 0.000 0.278 455 L C 0.650 177.634 176.870 0.189 0.000 1.218 455 L CA 0.988 55.899 54.840 0.117 0.000 0.878 455 L CB 0.282 42.503 42.059 0.271 0.000 1.127 455 L HN 0.356 nan 8.230 nan 0.000 0.492 456 R N 1.622 122.247 120.500 0.208 0.000 2.534 456 R HA 0.467 4.809 4.340 0.004 0.000 0.301 456 R C -0.526 175.958 176.300 0.307 0.000 0.961 456 R CA -0.709 55.542 56.100 0.251 0.000 0.871 456 R CB 1.667 31.992 30.300 0.041 0.000 1.170 456 R HN 0.575 nan 8.270 nan 0.000 0.446 457 S N 1.353 117.238 115.700 0.308 0.000 2.562 457 S HA 0.485 4.957 4.470 0.004 0.000 0.281 457 S C -0.224 174.441 174.600 0.108 0.000 1.333 457 S CA -0.231 58.048 58.200 0.131 0.000 1.052 457 S CB 1.244 64.477 63.200 0.056 0.000 0.884 457 S HN 0.712 nan 8.310 nan 0.000 0.506 458 A N 2.248 125.081 122.820 0.021 0.000 2.610 458 A HA 0.826 5.148 4.320 0.004 0.000 0.291 458 A C -1.348 176.238 177.584 0.004 0.000 1.086 458 A CA -0.672 51.317 52.037 -0.079 0.000 0.677 458 A CB 1.138 20.038 19.000 -0.167 0.000 1.278 458 A HN 0.806 nan 8.150 nan 0.000 0.414 459 I N 0.139 120.714 120.570 0.009 0.000 2.752 459 I HA 0.666 4.838 4.170 0.004 0.000 0.295 459 I C -1.207 175.015 176.117 0.175 0.000 1.219 459 I CA -0.106 61.315 61.300 0.201 0.000 1.030 459 I CB 2.449 40.538 38.000 0.149 0.000 1.259 459 I HN 0.605 nan 8.210 nan 0.000 0.423 460 T N 7.724 122.412 114.554 0.224 0.000 2.792 460 T HA 0.578 4.930 4.350 0.004 0.000 0.280 460 T C -0.456 174.076 174.700 -0.280 0.000 0.990 460 T CA -0.223 61.862 62.100 -0.025 0.000 0.960 460 T CB 0.967 69.821 68.868 -0.024 0.000 0.939 460 T HN 0.304 nan 8.240 nan 0.000 0.439 461 I N 4.113 124.423 120.570 -0.433 0.000 2.354 461 I HA 0.405 4.578 4.170 0.004 0.000 0.286 461 I C -0.470 175.346 176.117 -0.502 0.000 1.007 461 I CA -0.658 60.409 61.300 -0.388 0.000 1.167 461 I CB 0.615 38.364 38.000 -0.420 0.000 1.320 461 I HN 0.467 nan 8.210 nan 0.000 0.458 462 F N 6.638 126.513 119.950 -0.125 0.000 2.362 462 F HA 0.436 4.966 4.527 0.004 0.000 0.311 462 F C -1.837 173.836 175.800 -0.211 0.000 1.161 462 F CA -2.261 55.589 58.000 -0.249 0.000 1.085 462 F CB -0.160 38.717 39.000 -0.205 0.000 1.311 462 F HN 0.227 nan 8.300 nan 0.000 0.524 463 P HA -0.007 nan 4.420 nan 0.000 0.265 463 P C -0.983 176.249 177.300 -0.114 0.000 1.187 463 P CA -0.201 62.738 63.100 -0.268 0.000 0.766 463 P CB 0.215 31.586 31.700 -0.549 0.000 0.820 464 Q N 2.740 122.430 119.800 -0.185 0.000 2.492 464 Q HA 0.133 4.475 4.340 0.004 0.000 0.238 464 Q C 0.170 176.040 176.000 -0.216 0.000 1.045 464 Q CA -0.587 54.915 55.803 -0.501 0.000 0.934 464 Q CB 0.632 28.776 28.738 -0.989 0.000 1.276 464 Q HN 0.309 nan 8.270 nan 0.000 0.521 465 R N 0.291 120.666 120.500 -0.209 0.000 2.640 465 R HA -0.029 4.313 4.340 0.004 0.000 0.270 465 R C 0.326 176.577 176.300 -0.081 0.000 1.024 465 R CA 1.187 57.240 56.100 -0.078 0.000 1.085 465 R CB 0.486 30.736 30.300 -0.084 0.000 0.963 465 R HN 0.969 nan 8.270 nan 0.000 0.426 466 T N -0.791 113.760 114.554 -0.004 0.000 3.571 466 T HA 0.020 4.372 4.350 0.004 0.000 0.217 466 T C 0.809 175.517 174.700 0.013 0.000 0.925 466 T CA 0.237 62.329 62.100 -0.012 0.000 1.376 466 T CB -0.225 68.634 68.868 -0.015 0.000 1.375 466 T HN 0.711 nan 8.240 nan 0.000 0.404 467 D N 0.810 121.248 120.400 0.064 0.000 2.363 467 D HA 0.313 4.955 4.640 0.004 0.000 0.214 467 D C 1.576 177.918 176.300 0.069 0.000 1.093 467 D CA 0.465 54.507 54.000 0.070 0.000 0.837 467 D CB -0.424 40.437 40.800 0.100 0.000 0.948 467 D HN 0.926 nan 8.370 nan 0.000 0.507 468 G N 0.883 109.724 108.800 0.067 0.000 2.189 468 G HA2 -0.394 3.568 3.960 0.004 0.000 0.267 468 G HA3 -0.394 3.568 3.960 0.004 0.000 0.267 468 G C 0.988 175.906 174.900 0.030 0.000 0.975 468 G CA 0.620 45.742 45.100 0.037 0.000 0.644 468 G HN 0.476 nan 8.290 nan 0.000 0.537 469 K N -0.859 119.577 120.400 0.060 0.000 2.358 469 K HA 0.265 4.587 4.320 0.004 0.000 0.200 469 K C 0.729 177.172 176.600 -0.263 0.000 1.030 469 K CA 0.302 56.545 56.287 -0.072 0.000 1.097 469 K CB 0.373 32.826 32.500 -0.079 0.000 0.862 469 K HN 0.517 nan 8.250 nan 0.000 0.534 470 H N 0.143 119.223 119.070 0.017 0.000 2.549 470 H HA 0.178 4.736 4.556 0.004 0.000 0.253 470 H C -1.071 174.279 175.328 0.036 0.000 1.170 470 H CA -0.781 55.276 56.048 0.015 0.000 0.943 470 H CB 0.241 30.028 29.762 0.041 0.000 1.849 470 H HN -0.014 nan 8.280 nan 0.000 0.603 471 D N 0.449 120.903 120.400 0.091 0.000 2.414 471 D HA 0.006 4.648 4.640 0.004 0.000 0.242 471 D C -0.051 176.295 176.300 0.075 0.000 1.129 471 D CA 0.366 54.442 54.000 0.127 0.000 0.885 471 D CB 0.480 41.320 40.800 0.066 0.000 1.198 471 D HN 0.105 nan 8.370 nan 0.000 0.437 472 F N 2.385 122.352 119.950 0.029 0.000 2.410 472 F HA 0.364 4.893 4.527 0.004 0.000 0.348 472 F C 1.024 176.826 175.800 0.003 0.000 1.106 472 F CA -0.112 57.885 58.000 -0.004 0.000 1.163 472 F CB 0.699 39.698 39.000 -0.001 0.000 1.129 472 F HN -0.130 nan 8.300 nan 0.000 0.516 473 R N 1.823 122.396 120.500 0.122 0.000 2.651 473 R HA 0.503 4.845 4.340 0.004 0.000 0.278 473 R C -1.677 174.723 176.300 0.168 0.000 1.010 473 R CA -0.979 55.203 56.100 0.137 0.000 0.896 473 R CB 1.963 32.336 30.300 0.121 0.000 1.211 473 R HN 0.343 nan 8.270 nan 0.000 0.456 474 V N 2.890 122.888 119.914 0.139 0.000 2.406 474 V HA 0.139 4.262 4.120 0.004 0.000 0.272 474 V C 0.486 176.750 176.094 0.282 0.000 1.043 474 V CA -0.396 62.002 62.300 0.164 0.000 0.915 474 V CB 1.094 32.955 31.823 0.063 0.000 0.988 474 V HN 0.727 nan 8.190 nan 0.000 0.466 475 W N 2.212 123.558 121.300 0.076 0.000 2.436 475 W HA 0.020 4.683 4.660 0.004 0.000 0.284 475 W C 1.093 177.711 176.519 0.164 0.000 1.225 475 W CA -0.301 57.187 57.345 0.238 0.000 1.271 475 W CB -0.702 29.020 29.460 0.437 0.000 1.114 475 W HN 0.530 nan 8.180 nan 0.000 0.559 476 N N 0.283 119.050 118.700 0.112 0.000 2.407 476 N HA -0.026 4.717 4.740 0.004 0.000 0.250 476 N C 1.314 176.665 175.510 -0.265 0.000 1.236 476 N CA 0.992 53.761 53.050 -0.469 0.000 0.879 476 N CB 0.621 38.909 38.487 -0.332 0.000 1.088 476 N HN -0.071 nan 8.380 nan 0.000 0.450 477 S N 0.942 116.457 115.700 -0.310 0.000 2.436 477 S HA -0.037 4.436 4.470 0.004 0.000 0.228 477 S C 0.275 174.768 174.600 -0.179 0.000 1.014 477 S CA 0.579 58.681 58.200 -0.164 0.000 0.950 477 S CB 0.035 63.193 63.200 -0.070 0.000 0.784 477 S HN 0.653 nan 8.310 nan 0.000 0.504 478 Q N -0.528 119.141 119.800 -0.218 0.000 2.423 478 Q HA 0.527 4.869 4.340 0.004 0.000 0.278 478 Q C 0.250 176.091 176.000 -0.265 0.000 1.097 478 Q CA -0.587 55.080 55.803 -0.227 0.000 0.809 478 Q CB 1.944 30.587 28.738 -0.158 0.000 1.391 478 Q HN 0.079 nan 8.270 nan 0.000 0.428 479 L N 0.448 121.512 121.223 -0.265 0.000 2.083 479 L HA -0.018 4.324 4.340 0.004 0.000 0.209 479 L C 0.520 177.217 176.870 -0.288 0.000 1.083 479 L CA 1.362 56.059 54.840 -0.240 0.000 0.752 479 L CB -0.049 41.869 42.059 -0.235 0.000 0.899 479 L HN 0.502 nan 8.230 nan 0.000 0.433 480 I N -0.424 119.887 120.570 -0.432 0.000 2.436 480 I HA 0.390 4.562 4.170 0.004 0.000 0.289 480 I C -0.235 175.262 176.117 -1.033 0.000 1.010 480 I CA -0.322 60.563 61.300 -0.692 0.000 1.098 480 I CB 1.679 39.215 38.000 -0.773 0.000 1.266 480 I HN 0.045 nan 8.210 nan 0.000 0.434 481 R N 4.275 124.282 120.500 -0.822 0.000 2.664 481 R HA 0.415 4.758 4.340 0.004 0.000 0.266 481 R C -1.824 174.227 176.300 -0.416 0.000 1.046 481 R CA -1.005 54.741 56.100 -0.590 0.000 0.885 481 R CB 2.358 32.505 30.300 -0.256 0.000 1.254 481 R HN 0.419 nan 8.270 nan 0.000 0.465 482 Y N 0.373 120.697 120.300 0.039 0.000 2.320 482 Y HA 0.467 5.020 4.550 0.004 0.000 0.324 482 Y C 0.935 176.890 175.900 0.092 0.000 1.190 482 Y CA -0.640 57.538 58.100 0.129 0.000 1.215 482 Y CB 1.428 40.061 38.460 0.288 0.000 1.221 482 Y HN 0.635 nan 8.280 nan 0.000 0.486 483 A N 1.654 124.625 122.820 0.250 0.000 2.466 483 A HA 0.509 4.832 4.320 0.004 0.000 0.238 483 A C 0.491 177.976 177.584 -0.165 0.000 1.074 483 A CA 0.395 52.427 52.037 -0.009 0.000 0.774 483 A CB -0.307 18.692 19.000 -0.000 0.000 1.015 483 A HN 0.899 nan 8.150 nan 0.000 0.498 484 G N -0.275 108.316 108.800 -0.348 0.000 2.566 484 G HA2 0.581 4.543 3.960 0.004 0.000 0.311 484 G HA3 0.581 4.543 3.960 0.004 0.000 0.311 484 G C -1.405 173.253 174.900 -0.404 0.000 1.322 484 G CA -0.318 44.614 45.100 -0.280 0.000 0.969 484 G HN 0.556 nan 8.290 nan 0.000 0.490 485 Y N 0.918 121.243 120.300 0.042 0.000 2.326 485 Y HA 0.441 4.993 4.550 0.004 0.000 0.329 485 Y C 0.355 176.260 175.900 0.008 0.000 0.973 485 Y CA -1.056 57.063 58.100 0.033 0.000 1.162 485 Y CB 2.527 41.005 38.460 0.029 0.000 1.147 485 Y HN 0.492 nan 8.280 nan 0.000 0.456 486 K N 3.367 123.847 120.400 0.132 0.000 2.297 486 K HA 0.243 4.566 4.320 0.004 0.000 0.286 486 K C -0.439 176.205 176.600 0.073 0.000 1.053 486 K CA -0.272 56.059 56.287 0.075 0.000 0.940 486 K CB 0.632 33.160 32.500 0.047 0.000 1.019 486 K HN 0.531 nan 8.250 nan 0.000 0.475 487 Q N 4.203 124.033 119.800 0.050 0.000 2.221 487 Q HA 0.210 4.552 4.340 0.004 0.000 0.242 487 Q C -1.754 174.256 176.000 0.018 0.000 0.940 487 Q CA -2.045 53.776 55.803 0.030 0.000 0.896 487 Q CB 0.793 29.543 28.738 0.019 0.000 1.226 487 Q HN 0.505 nan 8.270 nan 0.000 0.463 488 P HA -0.148 nan 4.420 nan 0.000 0.221 488 P C 0.416 177.718 177.300 0.003 0.000 1.145 488 P CA 1.258 64.361 63.100 0.004 0.000 0.795 488 P CB 0.188 31.886 31.700 -0.003 0.000 0.775 489 D N -2.090 118.312 120.400 0.003 0.000 2.339 489 D HA 0.108 4.751 4.640 0.004 0.000 0.217 489 D C 1.455 177.759 176.300 0.006 0.000 1.050 489 D CA 0.510 54.511 54.000 0.002 0.000 0.856 489 D CB -0.630 40.169 40.800 -0.001 0.000 0.922 489 D HN 0.221 nan 8.370 nan 0.000 0.518 490 G N 0.201 109.007 108.800 0.009 0.000 2.258 490 G HA2 -0.289 3.673 3.960 0.004 0.000 0.233 490 G HA3 -0.289 3.673 3.960 0.004 0.000 0.233 490 G C 0.494 175.402 174.900 0.013 0.000 1.006 490 G CA 0.304 45.411 45.100 0.011 0.000 0.620 490 G HN 0.837 nan 8.290 nan 0.000 0.511 491 S N 0.253 115.960 115.700 0.012 0.000 2.584 491 S HA 0.605 5.077 4.470 0.004 0.000 0.270 491 S C 0.105 174.716 174.600 0.019 0.000 1.346 491 S CA 0.869 59.076 58.200 0.012 0.000 1.018 491 S CB 1.638 64.844 63.200 0.010 0.000 0.899 491 S HN 0.726 nan 8.310 nan 0.000 0.542 492 T N 2.257 116.819 114.554 0.012 0.000 2.823 492 T HA 0.509 4.862 4.350 0.004 0.000 0.279 492 T C -0.743 173.970 174.700 0.022 0.000 0.998 492 T CA -0.584 61.526 62.100 0.017 0.000 0.994 492 T CB 1.136 69.996 68.868 -0.013 0.000 0.960 492 T HN 0.564 nan 8.240 nan 0.000 0.448 493 L N 3.387 124.658 121.223 0.079 0.000 2.289 493 L HA 0.707 5.050 4.340 0.004 0.000 0.285 493 L C 0.762 177.702 176.870 0.116 0.000 1.049 493 L CA 1.134 56.038 54.840 0.107 0.000 0.804 493 L CB -0.069 42.085 42.059 0.159 0.000 1.195 493 L HN 1.010 nan 8.230 nan 0.000 0.428 494 G N 4.115 112.920 108.800 0.009 0.000 2.512 494 G HA2 -0.238 3.724 3.960 0.004 0.000 0.240 494 G HA3 -0.238 3.724 3.960 0.004 0.000 0.240 494 G C -0.638 174.033 174.900 -0.381 0.000 1.246 494 G CA -0.000 45.064 45.100 -0.060 0.000 0.919 494 G HN 0.811 nan 8.290 nan 0.000 0.577 495 D N 1.584 121.840 120.400 -0.239 0.000 2.339 495 D HA 0.515 5.157 4.640 0.004 0.000 0.241 495 D C -0.906 175.302 176.300 -0.153 0.000 1.183 495 D CA -1.892 51.918 54.000 -0.317 0.000 0.859 495 D CB 1.295 42.200 40.800 0.175 0.000 1.067 495 D HN -0.002 nan 8.370 nan 0.000 0.484 496 P HA -0.077 nan 4.420 nan 0.000 0.221 496 P C 0.872 178.172 177.300 -0.001 0.000 1.145 496 P CA 0.863 63.922 63.100 -0.068 0.000 0.795 496 P CB 0.257 31.921 31.700 -0.061 0.000 0.775 497 A N -0.416 122.425 122.820 0.035 0.000 2.067 497 A HA -0.135 4.188 4.320 0.004 0.000 0.219 497 A C 1.703 179.342 177.584 0.091 0.000 1.158 497 A CA 1.431 53.518 52.037 0.083 0.000 0.661 497 A CB -0.841 18.235 19.000 0.128 0.000 0.801 497 A HN 0.155 nan 8.150 nan 0.000 0.452 498 N N -0.600 118.143 118.700 0.072 0.000 2.214 498 N HA 0.130 4.873 4.740 0.004 0.000 0.214 498 N C 1.190 176.726 175.510 0.044 0.000 1.132 498 N CA 0.262 53.361 53.050 0.082 0.000 0.856 498 N CB 0.552 39.092 38.487 0.087 0.000 1.020 498 N HN 0.195 nan 8.380 nan 0.000 0.509 499 V N 1.487 121.407 119.914 0.010 0.000 2.252 499 V HA -0.316 3.806 4.120 0.004 0.000 0.249 499 V C 2.681 178.759 176.094 -0.028 0.000 1.056 499 V CA 2.123 64.409 62.300 -0.023 0.000 1.022 499 V CB -0.497 31.323 31.823 -0.005 0.000 0.641 499 V HN 0.385 nan 8.190 nan 0.000 0.445 500 Q N -0.539 119.252 119.800 -0.014 0.000 2.084 500 Q HA -0.270 4.073 4.340 0.004 0.000 0.202 500 Q C 2.129 177.997 176.000 -0.219 0.000 0.978 500 Q CA 2.467 58.215 55.803 -0.092 0.000 0.844 500 Q CB -0.414 28.297 28.738 -0.044 0.000 0.898 500 Q HN 0.603 nan 8.270 nan 0.000 0.426 501 F N 1.084 120.848 119.950 -0.309 0.000 2.146 501 F HA -0.136 4.393 4.527 0.004 0.000 0.298 501 F C 2.020 177.688 175.800 -0.220 0.000 1.096 501 F CA 1.955 59.742 58.000 -0.355 0.000 1.275 501 F CB -0.486 38.396 39.000 -0.196 0.000 1.008 501 F HN 0.070 nan 8.300 nan 0.000 0.480 502 T N 0.009 114.514 114.554 -0.082 0.000 2.720 502 T HA -0.245 4.107 4.350 0.004 0.000 0.268 502 T C 1.728 176.362 174.700 -0.109 0.000 1.037 502 T CA 1.921 63.950 62.100 -0.117 0.000 1.144 502 T CB -0.393 68.400 68.868 -0.125 0.000 0.864 502 T HN 0.378 nan 8.240 nan 0.000 0.444 503 E N 0.346 120.475 120.200 -0.118 0.000 2.085 503 E HA -0.077 4.275 4.350 0.004 0.000 0.194 503 E C 2.146 178.651 176.600 -0.158 0.000 0.994 503 E CA 0.944 57.288 56.400 -0.093 0.000 0.801 503 E CB -0.270 29.376 29.700 -0.089 0.000 0.743 503 E HN 0.499 nan 8.360 nan 0.000 0.453 504 I N 0.367 120.762 120.570 -0.292 0.000 2.226 504 I HA -0.325 3.847 4.170 0.004 0.000 0.245 504 I C 2.400 178.346 176.117 -0.284 0.000 1.100 504 I CA 0.604 61.728 61.300 -0.293 0.000 1.374 504 I CB -0.295 37.483 38.000 -0.370 0.000 1.057 504 I HN 0.271 nan 8.210 nan 0.000 0.413 505 C N 0.915 119.960 119.300 -0.424 0.000 2.413 505 C HA -0.174 4.288 4.460 0.004 0.000 0.276 505 C C 2.754 177.744 174.990 -0.000 0.000 1.236 505 C CA 0.742 59.572 59.018 -0.314 0.000 1.735 505 C CB -0.879 26.563 27.740 -0.496 0.000 2.031 505 C HN 0.434 nan 8.230 nan 0.000 0.474 506 I N 0.635 121.265 120.570 0.100 0.000 2.208 506 I HA -0.295 3.877 4.170 0.004 0.000 0.245 506 I C 2.765 178.894 176.117 0.020 0.000 1.097 506 I CA 1.954 63.335 61.300 0.135 0.000 1.363 506 I CB -0.675 37.403 38.000 0.130 0.000 1.051 506 I HN 0.498 nan 8.210 nan 0.000 0.413 507 Q N 0.574 120.349 119.800 -0.042 0.000 2.167 507 Q HA -0.231 4.111 4.340 0.004 0.000 0.202 507 Q C 1.975 177.922 176.000 -0.089 0.000 0.970 507 Q CA 1.189 56.945 55.803 -0.079 0.000 0.855 507 Q CB 0.081 28.748 28.738 -0.117 0.000 0.911 507 Q HN 0.435 nan 8.270 nan 0.000 0.438 508 Q N -0.845 118.901 119.800 -0.090 0.000 2.488 508 Q HA 0.060 4.403 4.340 0.004 0.000 0.211 508 Q C 1.084 177.047 176.000 -0.063 0.000 0.967 508 Q CA 1.081 56.829 55.803 -0.092 0.000 0.926 508 Q CB 0.788 29.451 28.738 -0.125 0.000 0.992 508 Q HN 0.644 nan 8.270 nan 0.000 0.506 509 G N -0.513 108.275 108.800 -0.020 0.000 2.192 509 G HA2 -0.213 3.749 3.960 0.004 0.000 0.193 509 G HA3 -0.213 3.749 3.960 0.004 0.000 0.193 509 G C -0.417 174.518 174.900 0.059 0.000 0.999 509 G CA -0.256 44.840 45.100 -0.006 0.000 0.659 509 G HN 0.289 nan 8.290 nan 0.000 0.503 510 W N 4.131 125.367 121.300 -0.107 0.000 2.385 510 W HA 0.486 5.148 4.660 0.004 0.000 0.336 510 W C 0.240 176.735 176.519 -0.040 0.000 1.351 510 W CA -0.247 57.053 57.345 -0.076 0.000 1.295 510 W CB 0.604 30.021 29.460 -0.072 0.000 1.239 510 W HN -0.029 nan 8.180 nan 0.000 0.565 511 K N 6.678 126.851 120.400 -0.379 0.000 2.273 511 K HA 0.405 4.728 4.320 0.004 0.000 0.287 511 K C -0.076 175.961 176.600 -0.939 0.000 1.089 511 K CA -0.238 55.762 56.287 -0.478 0.000 0.909 511 K CB 0.359 32.690 32.500 -0.282 0.000 1.123 511 K HN 0.469 nan 8.250 nan 0.000 0.473 512 A N 5.213 127.522 122.820 -0.851 0.000 2.354 512 A HA 0.341 4.663 4.320 0.004 0.000 0.281 512 A C -1.249 176.013 177.584 -0.536 0.000 1.174 512 A CA -1.118 50.320 52.037 -0.999 0.000 0.828 512 A CB 0.255 18.992 19.000 -0.438 0.000 1.099 512 A HN 0.371 nan 8.150 nan 0.000 0.516 513 P HA -0.109 nan 4.420 nan 0.000 0.220 513 P C -0.067 177.091 177.300 -0.237 0.000 1.148 513 P CA 0.435 63.411 63.100 -0.207 0.000 0.803 513 P CB -0.017 31.652 31.700 -0.051 0.000 0.782 514 R N -1.261 119.015 120.500 -0.374 0.000 3.261 514 R HA -0.085 4.257 4.340 0.004 0.000 0.257 514 R C 0.654 176.774 176.300 -0.300 0.000 1.014 514 R CA 0.274 55.901 56.100 -0.787 0.000 0.681 514 R CB -2.512 27.338 30.300 -0.750 0.000 1.155 514 R HN 0.373 nan 8.270 nan 0.000 0.424 515 G N -0.527 108.277 108.800 0.007 0.000 3.016 515 G HA2 0.428 4.391 3.960 0.004 0.000 0.270 515 G HA3 0.428 4.391 3.960 0.004 0.000 0.270 515 G C 0.208 175.199 174.900 0.152 0.000 1.352 515 G CA -0.638 44.508 45.100 0.077 0.000 1.060 515 G HN 0.211 nan 8.290 nan 0.000 0.538 516 R N -1.577 118.941 120.500 0.031 0.000 2.236 516 R HA 0.188 4.531 4.340 0.004 0.000 0.208 516 R C -0.103 175.860 176.300 -0.562 0.000 1.036 516 R CA 0.827 56.802 56.100 -0.208 0.000 1.001 516 R CB -0.125 29.990 30.300 -0.308 0.000 0.896 516 R HN 0.346 nan 8.270 nan 0.000 0.464 517 F N 0.666 120.645 119.950 0.047 0.000 2.566 517 F HA 0.259 4.788 4.527 0.004 0.000 0.352 517 F C -1.111 174.776 175.800 0.144 0.000 1.534 517 F CA -1.155 56.689 58.000 -0.259 0.000 1.097 517 F CB 0.883 39.538 39.000 -0.576 0.000 1.488 517 F HN -0.187 nan 8.300 nan 0.000 0.562 518 D N 1.742 122.424 120.400 0.469 0.000 2.316 518 D HA 0.201 4.843 4.640 0.004 0.000 0.245 518 D C 0.207 176.849 176.300 0.570 0.000 1.171 518 D CA 0.023 54.337 54.000 0.522 0.000 0.856 518 D CB 2.201 43.348 40.800 0.577 0.000 1.090 518 D HN -0.055 nan 8.370 nan 0.000 0.476 519 V N 3.687 123.875 119.914 0.457 0.000 2.529 519 V HA -0.024 4.098 4.120 0.004 0.000 0.292 519 V C 1.034 177.206 176.094 0.129 0.000 1.028 519 V CA -0.231 62.193 62.300 0.207 0.000 1.074 519 V CB 0.116 32.005 31.823 0.111 0.000 0.958 519 V HN 0.359 nan 8.190 nan 0.000 0.481 520 L N 8.351 129.540 121.223 -0.057 0.000 2.467 520 L HA 0.283 4.626 4.340 0.004 0.000 0.270 520 L C -1.699 175.004 176.870 -0.278 0.000 1.205 520 L CA -1.289 53.374 54.840 -0.294 0.000 0.828 520 L CB 0.527 42.486 42.059 -0.166 0.000 1.101 520 L HN 0.485 nan 8.230 nan 0.000 0.479 521 P HA 0.179 nan 4.420 nan 0.000 0.277 521 P C -0.913 176.329 177.300 -0.097 0.000 1.240 521 P CA -0.467 62.457 63.100 -0.294 0.000 0.798 521 P CB 0.801 32.183 31.700 -0.530 0.000 0.979 522 L N 1.826 123.069 121.223 0.033 0.000 2.380 522 L HA 0.217 4.560 4.340 0.004 0.000 0.273 522 L C 0.514 177.455 176.870 0.118 0.000 1.138 522 L CA -0.593 54.322 54.840 0.124 0.000 0.832 522 L CB 0.200 42.376 42.059 0.196 0.000 1.124 522 L HN 0.247 nan 8.230 nan 0.000 0.454 523 L N 5.461 126.786 121.223 0.169 0.000 2.316 523 L HA 0.540 4.883 4.340 0.004 0.000 0.280 523 L C -0.797 176.060 176.870 -0.021 0.000 1.006 523 L CA -0.060 54.793 54.840 0.021 0.000 0.836 523 L CB 1.044 43.131 42.059 0.047 0.000 1.221 523 L HN 0.367 nan 8.230 nan 0.000 0.418 524 L N 4.526 125.700 121.223 -0.082 0.000 2.362 524 L HA 0.580 4.922 4.340 0.004 0.000 0.275 524 L C -0.484 176.262 176.870 -0.207 0.000 0.998 524 L CA -0.579 54.215 54.840 -0.075 0.000 0.820 524 L CB 2.003 44.066 42.059 0.007 0.000 1.270 524 L HN 0.566 nan 8.230 nan 0.000 0.415 525 Q N 2.761 122.438 119.800 -0.204 0.000 2.348 525 Q HA 0.746 5.088 4.340 0.004 0.000 0.265 525 Q C -1.341 174.466 176.000 -0.322 0.000 0.998 525 Q CA -0.577 55.071 55.803 -0.259 0.000 0.831 525 Q CB 2.079 30.746 28.738 -0.119 0.000 1.251 525 Q HN 0.781 nan 8.270 nan 0.000 0.456 526 A N 4.263 126.816 122.820 -0.445 0.000 2.318 526 A HA 0.382 4.704 4.320 0.004 0.000 0.324 526 A C 0.150 177.192 177.584 -0.903 0.000 1.170 526 A CA -0.370 51.108 52.037 -0.932 0.000 0.810 526 A CB 0.694 19.399 19.000 -0.491 0.000 1.198 526 A HN 1.131 nan 8.150 nan 0.000 0.484 527 N N 0.990 118.827 118.700 -1.437 0.000 2.725 527 N HA -0.248 4.494 4.740 0.004 0.000 0.249 527 N C 0.998 176.391 175.510 -0.195 0.000 1.103 527 N CA 1.350 54.111 53.050 -0.482 0.000 0.707 527 N CB -0.681 37.694 38.487 -0.186 0.000 1.043 527 N HN 2.229 nan 8.380 nan 0.000 0.553 528 G N -1.185 107.477 108.800 -0.230 0.000 2.184 528 G HA2 -0.325 3.637 3.960 0.004 0.000 0.264 528 G HA3 -0.325 3.637 3.960 0.004 0.000 0.264 528 G C 0.144 174.999 174.900 -0.074 0.000 0.975 528 G CA 0.515 45.537 45.100 -0.131 0.000 0.642 528 G HN 0.565 nan 8.290 nan 0.000 0.536 529 N N 1.437 120.053 118.700 -0.140 0.000 2.444 529 N HA 0.280 5.022 4.740 0.004 0.000 0.255 529 N C 0.032 175.447 175.510 -0.158 0.000 1.255 529 N CA -0.192 52.798 53.050 -0.101 0.000 0.933 529 N CB 0.302 38.723 38.487 -0.110 0.000 1.143 529 N HN 0.196 nan 8.380 nan 0.000 0.453 530 D N 1.462 121.800 120.400 -0.104 0.000 2.525 530 D HA 0.047 4.690 4.640 0.004 0.000 0.235 530 D C -1.795 174.260 176.300 -0.408 0.000 1.137 530 D CA -0.232 53.605 54.000 -0.272 0.000 0.868 530 D CB 0.096 40.881 40.800 -0.025 0.000 1.180 530 D HN 0.301 nan 8.370 nan 0.000 0.465 531 P HA 0.186 nan 4.420 nan 0.000 0.276 531 P C -0.717 176.331 177.300 -0.420 0.000 1.252 531 P CA -0.359 62.333 63.100 -0.679 0.000 0.802 531 P CB 1.157 32.041 31.700 -1.360 0.000 1.035 532 E N 0.306 120.314 120.200 -0.320 0.000 2.288 532 E HA 0.477 4.830 4.350 0.004 0.000 0.268 532 E C -0.621 175.693 176.600 -0.478 0.000 0.885 532 E CA -0.975 55.207 56.400 -0.362 0.000 0.767 532 E CB 1.716 31.204 29.700 -0.353 0.000 1.220 532 E HN 0.325 nan 8.360 nan 0.000 0.427 533 L N 2.176 123.020 121.223 -0.630 0.000 2.350 533 L HA 0.484 4.826 4.340 0.004 0.000 0.275 533 L C -0.899 175.355 176.870 -1.027 0.000 1.099 533 L CA -0.214 54.286 54.840 -0.568 0.000 0.808 533 L CB 0.294 42.139 42.059 -0.357 0.000 1.149 533 L HN 0.458 nan 8.230 nan 0.000 0.442 534 F N 0.623 120.377 119.950 -0.327 0.000 2.596 534 F HA 0.294 4.824 4.527 0.004 0.000 0.311 534 F C -0.157 175.467 175.800 -0.295 0.000 1.116 534 F CA -0.640 57.039 58.000 -0.535 0.000 0.957 534 F CB 1.744 40.117 39.000 -1.046 0.000 1.250 534 F HN 0.347 nan 8.300 nan 0.000 0.444 535 Q N 4.042 123.819 119.800 -0.039 0.000 2.296 535 Q HA 0.480 4.822 4.340 0.004 0.000 0.257 535 Q C -0.501 175.679 176.000 0.300 0.000 0.942 535 Q CA -0.505 55.374 55.803 0.127 0.000 0.939 535 Q CB 0.970 29.797 28.738 0.149 0.000 1.198 535 Q HN 0.676 nan 8.270 nan 0.000 0.429 536 I N 6.667 127.422 120.570 0.309 0.000 2.683 536 I HA 0.029 4.201 4.170 0.004 0.000 0.286 536 I C -1.907 174.343 176.117 0.221 0.000 1.175 536 I CA -1.695 59.788 61.300 0.306 0.000 1.429 536 I CB 0.236 38.322 38.000 0.143 0.000 1.371 536 I HN 0.458 nan 8.210 nan 0.000 0.569 537 P HA 0.053 nan 4.420 nan 0.000 0.263 537 P C -2.039 175.322 177.300 0.102 0.000 1.195 537 P CA -0.945 62.241 63.100 0.144 0.000 0.762 537 P CB 0.077 31.840 31.700 0.105 0.000 0.799 538 P HA -0.207 nan 4.420 nan 0.000 0.218 538 P C 1.322 178.662 177.300 0.068 0.000 1.148 538 P CA 1.384 64.538 63.100 0.090 0.000 0.822 538 P CB -0.195 31.562 31.700 0.095 0.000 0.784 539 E N -0.518 119.717 120.200 0.058 0.000 2.409 539 E HA -0.119 4.233 4.350 0.004 0.000 0.198 539 E C 1.336 177.955 176.600 0.033 0.000 1.024 539 E CA 0.900 57.325 56.400 0.042 0.000 0.861 539 E CB -0.842 28.880 29.700 0.036 0.000 0.788 539 E HN 0.217 nan 8.360 nan 0.000 0.521 540 L N 0.930 122.174 121.223 0.035 0.000 2.509 540 L HA 0.083 4.425 4.340 0.004 0.000 0.222 540 L C 0.632 177.519 176.870 0.028 0.000 1.123 540 L CA 0.401 55.255 54.840 0.023 0.000 0.856 540 L CB 0.524 42.588 42.059 0.008 0.000 0.985 540 L HN -0.104 nan 8.230 nan 0.000 0.456 541 V N 1.561 121.496 119.914 0.036 0.000 2.284 541 V HA 0.177 4.300 4.120 0.004 0.000 0.260 541 V C 0.038 176.163 176.094 0.052 0.000 1.084 541 V CA -0.811 61.510 62.300 0.036 0.000 0.894 541 V CB 0.893 32.737 31.823 0.034 0.000 1.119 541 V HN -0.012 nan 8.190 nan 0.000 0.484 542 L N 5.448 126.703 121.223 0.053 0.000 2.410 542 L HA 0.355 4.697 4.340 0.004 0.000 0.273 542 L C 0.246 177.152 176.870 0.059 0.000 1.144 542 L CA 0.846 55.710 54.840 0.040 0.000 0.863 542 L CB 0.207 42.282 42.059 0.027 0.000 1.140 542 L HN 0.636 nan 8.230 nan 0.000 0.463 543 E N 3.319 123.536 120.200 0.029 0.000 2.288 543 E HA 0.568 4.920 4.350 0.004 0.000 0.268 543 E C -1.453 175.109 176.600 -0.063 0.000 0.885 543 E CA -0.964 55.458 56.400 0.036 0.000 0.767 543 E CB 2.458 32.213 29.700 0.091 0.000 1.220 543 E HN 0.349 nan 8.360 nan 0.000 0.427 544 V N 3.175 123.030 119.914 -0.099 0.000 2.378 544 V HA 0.314 4.436 4.120 0.004 0.000 0.288 544 V C -2.382 173.696 176.094 -0.026 0.000 1.016 544 V CA -2.133 60.066 62.300 -0.170 0.000 0.840 544 V CB 1.198 32.720 31.823 -0.501 0.000 0.994 544 V HN 0.540 nan 8.190 nan 0.000 0.431 545 P HA 0.263 nan 4.420 nan 0.000 0.276 545 P C -0.682 176.667 177.300 0.082 0.000 1.235 545 P CA -0.169 62.942 63.100 0.018 0.000 0.772 545 P CB 0.551 32.258 31.700 0.012 0.000 0.871 546 I N 4.662 125.325 120.570 0.155 0.000 2.325 546 I HA 0.333 4.505 4.170 0.004 0.000 0.291 546 I C 1.113 177.419 176.117 0.314 0.000 1.019 546 I CA -0.273 61.180 61.300 0.255 0.000 1.302 546 I CB 0.108 38.345 38.000 0.394 0.000 1.401 546 I HN 0.457 nan 8.210 nan 0.000 0.485 547 R N 5.392 126.027 120.500 0.224 0.000 2.836 547 R HA 0.514 4.856 4.340 0.004 0.000 0.269 547 R C -1.260 175.077 176.300 0.061 0.000 1.010 547 R CA -0.696 55.544 56.100 0.233 0.000 0.930 547 R CB 2.120 32.546 30.300 0.211 0.000 1.218 547 R HN 0.595 nan 8.270 nan 0.000 0.473 548 H N 1.640 120.608 119.070 -0.170 0.000 2.469 548 H HA 0.294 4.852 4.556 0.004 0.000 0.342 548 H C -1.732 173.323 175.328 -0.456 0.000 1.115 548 H CA -2.000 53.791 56.048 -0.429 0.000 1.204 548 H CB 2.500 31.917 29.762 -0.575 0.000 1.492 548 H HN 0.313 nan 8.280 nan 0.000 0.499 549 P HA -0.120 nan 4.420 nan 0.000 0.216 549 P C 0.499 177.481 177.300 -0.530 0.000 1.150 549 P CA 1.429 63.840 63.100 -1.147 0.000 0.837 549 P CB 0.674 31.578 31.700 -1.327 0.000 0.786 550 K N -2.218 117.943 120.400 -0.397 0.000 2.350 550 K HA 0.141 4.463 4.320 0.004 0.000 0.196 550 K C 0.342 176.862 176.600 -0.134 0.000 1.084 550 K CA 0.075 56.199 56.287 -0.271 0.000 0.967 550 K CB 0.135 32.404 32.500 -0.386 0.000 0.950 550 K HN 0.035 nan 8.250 nan 0.000 0.512 551 F N 2.450 122.382 119.950 -0.029 0.000 2.413 551 F HA 0.093 4.622 4.527 0.004 0.000 0.359 551 F C 1.169 176.719 175.800 -0.417 0.000 1.122 551 F CA -1.324 56.395 58.000 -0.467 0.000 1.160 551 F CB 0.808 39.137 39.000 -1.118 0.000 1.146 551 F HN -0.028 nan 8.300 nan 0.000 0.514 552 D N 3.659 124.011 120.400 -0.080 0.000 2.289 552 D HA -0.114 4.529 4.640 0.004 0.000 0.207 552 D C 1.950 178.289 176.300 0.064 0.000 0.966 552 D CA 0.743 54.754 54.000 0.018 0.000 0.868 552 D CB 0.008 40.860 40.800 0.086 0.000 0.943 552 D HN 0.627 nan 8.370 nan 0.000 0.514 553 W N -0.591 120.811 121.300 0.169 0.000 2.699 553 W HA 0.002 4.664 4.660 0.003 0.000 0.249 553 W C 1.124 177.709 176.519 0.110 0.000 1.280 553 W CA -0.436 56.965 57.345 0.094 0.000 1.345 553 W CB -1.229 28.237 29.460 0.011 0.000 1.128 553 W HN -0.102 nan 8.180 nan 0.000 0.642 554 F N 3.821 123.626 119.950 -0.242 0.000 2.171 554 F HA -0.230 4.299 4.527 0.004 0.000 0.300 554 F C 2.703 178.548 175.800 0.075 0.000 1.090 554 F CA 3.010 60.936 58.000 -0.123 0.000 1.293 554 F CB -0.215 38.641 39.000 -0.242 0.000 1.013 554 F HN -0.137 nan 8.300 nan 0.000 0.486 555 K N -0.490 120.076 120.400 0.276 0.000 2.103 555 K HA -0.199 4.124 4.320 0.004 0.000 0.207 555 K C 1.282 177.957 176.600 0.125 0.000 1.048 555 K CA 1.935 58.343 56.287 0.201 0.000 0.930 555 K CB -0.753 31.843 32.500 0.160 0.000 0.716 555 K HN 0.211 nan 8.250 nan 0.000 0.444 556 D N 1.348 121.825 120.400 0.129 0.000 2.371 556 D HA -0.045 4.598 4.640 0.004 0.000 0.221 556 D C 1.837 178.169 176.300 0.054 0.000 0.986 556 D CA 0.625 54.683 54.000 0.097 0.000 0.899 556 D CB -0.004 40.866 40.800 0.117 0.000 0.902 556 D HN 0.298 nan 8.370 nan 0.000 0.530 557 L N 0.055 121.283 121.223 0.008 0.000 2.362 557 L HA -0.009 4.334 4.340 0.004 0.000 0.219 557 L C 1.643 178.509 176.870 -0.006 0.000 1.134 557 L CA 0.688 55.492 54.840 -0.060 0.000 0.807 557 L CB -0.527 41.387 42.059 -0.242 0.000 0.927 557 L HN 0.089 nan 8.230 nan 0.000 0.447 558 G N 0.624 109.442 108.800 0.031 0.000 2.176 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.252 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.252 558 G C 0.078 175.021 174.900 0.072 0.000 1.024 558 G CA -0.110 45.033 45.100 0.072 0.000 0.755 558 G HN 0.245 nan 8.290 nan 0.000 0.507 559 L N -0.197 121.028 121.223 0.002 0.000 2.350 559 L HA 0.683 5.026 4.340 0.004 0.000 0.275 559 L C 0.752 177.518 176.870 -0.173 0.000 1.099 559 L CA -0.378 54.404 54.840 -0.096 0.000 0.808 559 L CB 1.255 43.228 42.059 -0.143 0.000 1.149 559 L HN 0.476 nan 8.230 nan 0.000 0.442 560 K N 1.366 121.459 120.400 -0.513 0.000 2.495 560 K HA 0.580 4.902 4.320 0.004 0.000 0.268 560 K C -1.730 174.878 176.600 0.013 0.000 1.008 560 K CA -1.054 55.087 56.287 -0.245 0.000 0.882 560 K CB 2.503 34.813 32.500 -0.316 0.000 1.443 560 K HN 0.540 nan 8.250 nan 0.000 0.447 561 W N 1.492 122.789 121.300 -0.006 0.000 3.075 561 W HA 0.346 5.008 4.660 0.004 0.000 0.334 561 W C -1.327 175.306 176.519 0.189 0.000 1.243 561 W CA -0.869 56.558 57.345 0.137 0.000 1.170 561 W CB 1.772 31.216 29.460 -0.026 0.000 1.452 561 W HN 0.712 nan 8.180 nan 0.000 0.572 562 Y N 0.162 120.417 120.300 -0.076 0.000 2.307 562 Y HA 0.589 5.141 4.550 0.004 0.000 0.324 562 Y C 0.942 177.071 175.900 0.381 0.000 1.238 562 Y CA -0.069 58.050 58.100 0.030 0.000 1.280 562 Y CB 0.402 38.736 38.460 -0.210 0.000 1.248 562 Y HN 0.422 nan 8.280 nan 0.000 0.508 563 G N 1.217 110.270 108.800 0.422 0.000 2.603 563 G HA2 0.025 3.987 3.960 0.004 0.000 0.214 563 G HA3 0.025 3.987 3.960 0.004 0.000 0.214 563 G C -0.349 174.898 174.900 0.577 0.000 1.140 563 G CA 0.016 45.415 45.100 0.499 0.000 0.800 563 G HN 0.525 nan 8.290 nan 0.000 0.533 564 L N 2.680 124.192 121.223 0.482 0.000 2.283 564 L HA 0.485 4.827 4.340 0.004 0.000 0.281 564 L C -2.345 174.668 176.870 0.238 0.000 1.033 564 L CA -2.737 52.278 54.840 0.292 0.000 0.848 564 L CB 1.584 43.753 42.059 0.183 0.000 1.226 564 L HN -0.179 nan 8.230 nan 0.000 0.429 565 P HA 0.378 nan 4.420 nan 0.000 0.287 565 P C -1.399 175.801 177.300 -0.167 0.000 1.294 565 P CA -0.337 62.626 63.100 -0.228 0.000 0.776 565 P CB 1.473 32.654 31.700 -0.864 0.000 0.889 566 A N 4.138 126.854 122.820 -0.173 0.000 2.569 566 A HA 0.395 4.717 4.320 0.004 0.000 0.282 566 A C -0.563 176.767 177.584 -0.422 0.000 1.165 566 A CA -0.617 51.247 52.037 -0.288 0.000 0.747 566 A CB 0.847 19.707 19.000 -0.233 0.000 1.215 566 A HN 0.291 nan 8.150 nan 0.000 0.431 567 V N 2.949 122.428 119.914 -0.725 0.000 2.508 567 V HA 0.280 4.403 4.120 0.004 0.000 0.281 567 V C 1.252 176.910 176.094 -0.727 0.000 1.041 567 V CA 1.152 62.991 62.300 -0.769 0.000 1.016 567 V CB 1.190 32.419 31.823 -0.990 0.000 0.984 567 V HN 1.113 nan 8.190 nan 0.000 0.478 568 S N 2.035 117.502 115.700 -0.388 0.000 2.666 568 S HA 0.045 4.518 4.470 0.004 0.000 0.239 568 S C 0.900 175.421 174.600 -0.132 0.000 1.031 568 S CA -0.007 58.048 58.200 -0.242 0.000 1.015 568 S CB -0.078 63.016 63.200 -0.176 0.000 0.981 568 S HN 0.806 nan 8.310 nan 0.000 0.547 569 N N 1.130 119.745 118.700 -0.142 0.000 2.230 569 N HA 0.287 5.030 4.740 0.004 0.000 0.202 569 N C 0.057 175.512 175.510 -0.093 0.000 1.119 569 N CA -0.251 52.730 53.050 -0.116 0.000 0.851 569 N CB -0.305 38.099 38.487 -0.137 0.000 0.990 569 N HN 0.384 nan 8.380 nan 0.000 0.497 570 M N 0.323 119.922 119.600 -0.003 0.000 2.371 570 M HA 0.372 4.854 4.480 0.004 0.000 0.301 570 M C -0.501 175.900 176.300 0.169 0.000 1.173 570 M CA -0.900 54.462 55.300 0.102 0.000 1.020 570 M CB 1.899 34.638 32.600 0.232 0.000 1.490 570 M HN 0.034 nan 8.290 nan 0.000 0.485 571 L N 2.163 123.501 121.223 0.192 0.000 2.333 571 L HA 0.555 4.897 4.340 0.004 0.000 0.280 571 L C -1.602 175.405 176.870 0.228 0.000 1.004 571 L CA -0.998 53.946 54.840 0.175 0.000 0.820 571 L CB 1.400 43.497 42.059 0.063 0.000 1.247 571 L HN 0.566 nan 8.230 nan 0.000 0.416 572 L N 4.883 126.240 121.223 0.224 0.000 2.272 572 L HA 0.455 4.797 4.340 0.004 0.000 0.289 572 L C -0.428 176.477 176.870 0.058 0.000 1.032 572 L CA 0.219 55.082 54.840 0.039 0.000 0.810 572 L CB 1.339 43.422 42.059 0.039 0.000 1.205 572 L HN 0.723 nan 8.230 nan 0.000 0.422 573 E N 5.825 125.984 120.200 -0.068 0.000 2.151 573 E HA 0.523 4.875 4.350 0.004 0.000 0.275 573 E C -1.420 175.109 176.600 -0.118 0.000 0.936 573 E CA -0.485 55.885 56.400 -0.051 0.000 0.777 573 E CB 0.938 30.605 29.700 -0.056 0.000 1.108 573 E HN 0.725 nan 8.360 nan 0.000 0.401 574 I N 3.955 124.455 120.570 -0.118 0.000 2.468 574 I HA 0.313 4.486 4.170 0.004 0.000 0.285 574 I C 0.633 176.486 176.117 -0.439 0.000 1.039 574 I CA -0.689 60.398 61.300 -0.356 0.000 1.074 574 I CB 1.932 39.705 38.000 -0.377 0.000 1.228 574 I HN 0.897 nan 8.210 nan 0.000 0.436 575 G N 4.156 112.674 108.800 -0.471 0.000 2.283 575 G HA2 -0.126 3.837 3.960 0.004 0.000 0.280 575 G HA3 -0.126 3.837 3.960 0.004 0.000 0.280 575 G C 1.002 175.930 174.900 0.047 0.000 1.029 575 G CA 0.690 45.700 45.100 -0.151 0.000 0.840 575 G HN 1.544 nan 8.290 nan 0.000 0.505 576 G N -2.002 106.787 108.800 -0.018 0.000 2.241 576 G HA2 -0.221 3.741 3.960 0.004 0.000 0.244 576 G HA3 -0.221 3.741 3.960 0.004 0.000 0.244 576 G C 0.525 175.389 174.900 -0.061 0.000 0.998 576 G CA 0.432 45.536 45.100 0.008 0.000 0.621 576 G HN 1.310 nan 8.290 nan 0.000 0.519 577 L N 0.900 122.035 121.223 -0.146 0.000 2.395 577 L HA 0.565 4.908 4.340 0.004 0.000 0.269 577 L C 0.285 176.960 176.870 -0.324 0.000 1.133 577 L CA -0.334 54.319 54.840 -0.311 0.000 0.812 577 L CB 0.923 42.697 42.059 -0.476 0.000 1.125 577 L HN 0.194 nan 8.230 nan 0.000 0.452 578 E N 2.730 122.665 120.200 -0.443 0.000 2.182 578 E HA 0.335 4.687 4.350 0.004 0.000 0.258 578 E C -1.472 174.866 176.600 -0.436 0.000 0.879 578 E CA -0.325 55.897 56.400 -0.297 0.000 0.754 578 E CB 1.417 31.025 29.700 -0.154 0.000 1.162 578 E HN 0.287 nan 8.360 nan 0.000 0.419 579 F N 2.028 121.954 119.950 -0.040 0.000 2.303 579 F HA 0.092 4.621 4.527 0.004 0.000 0.368 579 F C 1.512 177.343 175.800 0.052 0.000 1.105 579 F CA -0.486 57.513 58.000 -0.002 0.000 1.153 579 F CB 1.057 40.044 39.000 -0.021 0.000 1.362 579 F HN 0.418 nan 8.300 nan 0.000 0.511 580 S N 1.196 116.993 115.700 0.162 0.000 2.561 580 S HA 0.337 4.810 4.470 0.004 0.000 0.225 580 S C 0.692 175.392 174.600 0.167 0.000 0.977 580 S CA 0.138 58.413 58.200 0.126 0.000 0.926 580 S CB 0.079 63.319 63.200 0.067 0.000 0.769 580 S HN 0.465 nan 8.310 nan 0.000 0.533 581 A N 0.954 123.929 122.820 0.259 0.000 2.375 581 A HA 0.608 4.930 4.320 0.004 0.000 0.291 581 A C -0.142 177.677 177.584 0.390 0.000 1.160 581 A CA -0.638 51.581 52.037 0.304 0.000 0.747 581 A CB 0.388 19.578 19.000 0.318 0.000 1.170 581 A HN 1.059 nan 8.150 nan 0.000 0.458 582 C N 0.734 120.218 119.300 0.307 0.000 3.104 582 C HA 0.458 4.920 4.460 0.004 0.000 0.206 582 C C -2.893 172.239 174.990 0.238 0.000 1.429 582 C CA -1.611 57.568 59.018 0.270 0.000 1.105 582 C CB -0.372 27.563 27.740 0.324 0.000 1.904 582 C HN 0.560 nan 8.230 nan 0.000 0.626 583 P HA 0.352 nan 4.420 nan 0.000 0.268 583 P C -0.558 176.761 177.300 0.031 0.000 1.204 583 P CA 0.902 63.969 63.100 -0.056 0.000 0.768 583 P CB 0.481 32.115 31.700 -0.110 0.000 0.842 584 F N -0.226 119.668 119.950 -0.092 0.000 2.603 584 F HA 0.813 5.342 4.527 0.004 0.000 0.317 584 F C -0.584 175.152 175.800 -0.107 0.000 1.066 584 F CA -1.219 56.740 58.000 -0.067 0.000 0.941 584 F CB 1.584 40.411 39.000 -0.288 0.000 1.291 584 F HN 0.407 nan 8.300 nan 0.000 0.472 585 S N -0.120 115.675 115.700 0.157 0.000 2.550 585 S HA 0.912 5.384 4.470 0.004 0.000 0.270 585 S C -0.767 173.811 174.600 -0.037 0.000 1.145 585 S CA -0.160 58.062 58.200 0.037 0.000 0.852 585 S CB 1.432 64.732 63.200 0.166 0.000 1.119 585 S HN 1.475 nan 8.310 nan 0.000 0.465 586 G N 0.162 108.893 108.800 -0.115 0.000 3.324 586 G HA2 0.741 4.703 3.960 0.004 0.000 0.188 586 G HA3 0.741 4.703 3.960 0.004 0.000 0.188 586 G C -1.333 173.587 174.900 0.034 0.000 1.384 586 G CA -0.201 44.769 45.100 -0.217 0.000 0.841 586 G HN 1.182 nan 8.290 nan 0.000 0.758 587 W N -1.578 119.728 121.300 0.008 0.000 3.075 587 W HA 0.793 5.456 4.660 0.004 0.000 0.334 587 W C -1.686 174.831 176.519 -0.003 0.000 1.243 587 W CA -2.206 55.156 57.345 0.027 0.000 1.170 587 W CB 0.460 29.986 29.460 0.110 0.000 1.452 587 W HN 0.415 nan 8.180 nan 0.000 0.572 588 Y N 2.473 122.976 120.300 0.337 0.000 2.309 588 Y HA 0.296 4.848 4.550 0.004 0.000 0.327 588 Y C 1.010 176.982 175.900 0.121 0.000 1.172 588 Y CA -0.696 57.474 58.100 0.118 0.000 1.280 588 Y CB 1.335 39.761 38.460 -0.056 0.000 1.234 588 Y HN 0.363 nan 8.280 nan 0.000 0.512 589 M N 2.592 122.341 119.600 0.248 0.000 2.211 589 M HA 0.235 4.717 4.480 0.004 0.000 0.356 589 M C 1.256 177.560 176.300 0.006 0.000 1.216 589 M CA 0.251 55.630 55.300 0.132 0.000 1.134 589 M CB 0.987 33.641 32.600 0.089 0.000 1.564 589 M HN 0.938 nan 8.290 nan 0.000 0.463 590 G N 1.323 110.085 108.800 -0.062 0.000 2.469 590 G HA2 -0.277 3.686 3.960 0.004 0.000 0.219 590 G HA3 -0.277 3.686 3.960 0.004 0.000 0.219 590 G C 1.205 175.955 174.900 -0.249 0.000 1.150 590 G CA 1.570 46.546 45.100 -0.207 0.000 0.763 590 G HN 0.880 nan 8.290 nan 0.000 0.561 591 T N -0.477 113.974 114.554 -0.172 0.000 2.881 591 T HA -0.075 4.277 4.350 0.004 0.000 0.270 591 T C 1.940 176.488 174.700 -0.254 0.000 1.068 591 T CA 1.641 63.599 62.100 -0.237 0.000 1.131 591 T CB -0.342 68.350 68.868 -0.292 0.000 0.871 591 T HN 0.550 nan 8.240 nan 0.000 0.479 592 E N 1.182 121.256 120.200 -0.210 0.000 2.097 592 E HA -0.093 4.259 4.350 0.004 0.000 0.196 592 E C 2.132 178.478 176.600 -0.423 0.000 1.000 592 E CA 1.605 57.890 56.400 -0.191 0.000 0.804 592 E CB -0.441 29.286 29.700 0.046 0.000 0.740 592 E HN 0.617 nan 8.360 nan 0.000 0.454 593 I N 0.402 120.543 120.570 -0.715 0.000 2.270 593 I HA -0.058 4.114 4.170 0.004 0.000 0.239 593 I C 2.642 178.208 176.117 -0.919 0.000 1.080 593 I CA 1.053 61.656 61.300 -1.161 0.000 1.383 593 I CB -0.606 36.504 38.000 -1.484 0.000 1.097 593 I HN 0.101 nan 8.210 nan 0.000 0.420 594 G N 0.672 109.135 108.800 -0.561 0.000 2.408 594 G HA2 -0.096 3.866 3.960 0.004 0.000 0.217 594 G HA3 -0.096 3.866 3.960 0.004 0.000 0.217 594 G C 1.628 176.458 174.900 -0.117 0.000 1.150 594 G CA 0.856 45.815 45.100 -0.236 0.000 0.776 594 G HN 0.205 nan 8.290 nan 0.000 0.542 595 V N 0.562 120.366 119.914 -0.183 0.000 2.326 595 V HA 0.026 4.148 4.120 0.004 0.000 0.238 595 V C 2.847 178.873 176.094 -0.113 0.000 1.038 595 V CA 1.157 63.378 62.300 -0.131 0.000 1.032 595 V CB -0.386 31.332 31.823 -0.175 0.000 0.675 595 V HN 0.127 nan 8.190 nan 0.000 0.467 596 R N 0.737 121.140 120.500 -0.162 0.000 2.056 596 R HA -0.054 4.288 4.340 0.004 0.000 0.227 596 R C 1.978 178.229 176.300 -0.081 0.000 1.149 596 R CA 1.602 57.631 56.100 -0.119 0.000 0.937 596 R CB -1.239 28.983 30.300 -0.129 0.000 0.835 596 R HN 0.490 nan 8.270 nan 0.000 0.430 597 D N 0.106 120.381 120.400 -0.208 0.000 2.144 597 D HA -0.138 4.504 4.640 0.004 0.000 0.199 597 D C 2.072 178.431 176.300 0.098 0.000 0.984 597 D CA 1.255 55.155 54.000 -0.167 0.000 0.834 597 D CB -0.227 40.133 40.800 -0.734 0.000 0.955 597 D HN 0.379 nan 8.370 nan 0.000 0.465 598 Y N -0.395 119.842 120.300 -0.105 0.000 2.347 598 Y HA -0.019 4.533 4.550 0.004 0.000 0.294 598 Y C 2.312 178.261 175.900 0.081 0.000 1.117 598 Y CA 0.184 58.300 58.100 0.026 0.000 1.184 598 Y CB 0.354 38.794 38.460 -0.033 0.000 1.047 598 Y HN 0.014 nan 8.280 nan 0.000 0.546 599 C N -0.820 118.586 119.300 0.178 0.000 3.065 599 C HA 0.151 4.614 4.460 0.004 0.000 0.285 599 C C 0.239 175.268 174.990 0.065 0.000 1.257 599 C CA -0.733 58.353 59.018 0.113 0.000 1.691 599 C CB -0.723 27.059 27.740 0.070 0.000 2.089 599 C HN 0.247 nan 8.230 nan 0.000 0.630 600 D N 1.656 122.087 120.400 0.052 0.000 2.506 600 D HA -0.019 4.623 4.640 0.004 0.000 0.234 600 D C 0.830 177.160 176.300 0.051 0.000 1.143 600 D CA 0.616 54.635 54.000 0.031 0.000 0.871 600 D CB 0.339 41.154 40.800 0.026 0.000 1.190 600 D HN 0.401 nan 8.370 nan 0.000 0.459 601 N N 0.012 118.731 118.700 0.033 0.000 2.223 601 N HA -0.126 4.617 4.740 0.004 0.000 0.185 601 N C 0.997 176.529 175.510 0.036 0.000 1.016 601 N CA 0.663 53.736 53.050 0.038 0.000 0.863 601 N CB 0.130 38.633 38.487 0.028 0.000 0.983 601 N HN 0.126 nan 8.380 nan 0.000 0.429 602 S N -0.102 115.616 115.700 0.030 0.000 2.631 602 S HA 0.181 4.653 4.470 0.004 0.000 0.217 602 S C 0.783 175.398 174.600 0.025 0.000 0.958 602 S CA 0.147 58.362 58.200 0.025 0.000 0.920 602 S CB 0.207 63.422 63.200 0.025 0.000 0.776 602 S HN 0.203 nan 8.310 nan 0.000 0.517 603 R N -0.253 120.274 120.500 0.046 0.000 2.893 603 R HA 0.360 4.703 4.340 0.004 0.000 0.159 603 R C 0.768 177.088 176.300 0.032 0.000 1.366 603 R CA -0.465 55.672 56.100 0.062 0.000 0.929 603 R CB -0.946 29.448 30.300 0.156 0.000 1.796 603 R HN 0.182 nan 8.270 nan 0.000 0.464 604 Y N 1.470 121.879 120.300 0.183 0.000 2.439 604 Y HA -0.006 4.547 4.550 0.004 0.000 0.292 604 Y C 0.707 176.671 175.900 0.107 0.000 1.130 604 Y CA 1.135 59.336 58.100 0.168 0.000 1.254 604 Y CB -0.121 38.498 38.460 0.265 0.000 1.000 604 Y HN 0.548 nan 8.280 nan 0.000 0.554 605 N N 0.968 119.807 118.700 0.231 0.000 2.714 605 N HA -0.217 4.525 4.740 0.004 0.000 0.253 605 N C 0.426 176.018 175.510 0.137 0.000 1.024 605 N CA 0.383 53.521 53.050 0.146 0.000 0.726 605 N CB -1.050 37.494 38.487 0.096 0.000 0.908 605 N HN 0.619 nan 8.380 nan 0.000 0.542 606 I N -2.842 117.813 120.570 0.141 0.000 3.793 606 I HA 0.060 4.233 4.170 0.004 0.000 0.315 606 I C 1.845 178.024 176.117 0.104 0.000 1.275 606 I CA -0.338 61.014 61.300 0.087 0.000 1.214 606 I CB -0.042 37.961 38.000 0.004 0.000 1.018 606 I HN 0.174 nan 8.210 nan 0.000 0.439 607 L N 1.152 122.462 121.223 0.145 0.000 2.013 607 L HA -0.194 4.148 4.340 0.004 0.000 0.212 607 L C 2.748 179.791 176.870 0.289 0.000 1.073 607 L CA 1.780 56.742 54.840 0.204 0.000 0.753 607 L CB -0.597 41.561 42.059 0.165 0.000 0.890 607 L HN 0.372 nan 8.230 nan 0.000 0.432 608 E N -0.239 120.111 120.200 0.250 0.000 2.023 608 E HA -0.296 4.056 4.350 0.004 0.000 0.196 608 E C 2.075 178.687 176.600 0.020 0.000 1.003 608 E CA 1.501 57.990 56.400 0.149 0.000 0.809 608 E CB -0.176 29.567 29.700 0.071 0.000 0.755 608 E HN 0.473 nan 8.360 nan 0.000 0.449 609 E N 0.624 120.825 120.200 0.003 0.000 2.085 609 E HA -0.180 4.172 4.350 0.004 0.000 0.194 609 E C 2.202 178.744 176.600 -0.096 0.000 0.994 609 E CA 1.129 57.490 56.400 -0.065 0.000 0.801 609 E CB 0.167 29.835 29.700 -0.053 0.000 0.743 609 E HN 0.026 nan 8.360 nan 0.000 0.453 610 V N 0.969 120.877 119.914 -0.009 0.000 2.343 610 V HA -0.250 3.873 4.120 0.004 0.000 0.247 610 V C 2.397 178.500 176.094 0.014 0.000 1.051 610 V CA 1.779 64.107 62.300 0.047 0.000 1.036 610 V CB -0.665 31.263 31.823 0.175 0.000 0.654 610 V HN 0.394 nan 8.190 nan 0.000 0.451 611 A N -0.681 122.181 122.820 0.069 0.000 1.930 611 A HA -0.174 4.149 4.320 0.004 0.000 0.217 611 A C 2.306 179.800 177.584 -0.150 0.000 1.175 611 A CA 1.538 53.604 52.037 0.049 0.000 0.627 611 A CB -0.363 18.779 19.000 0.236 0.000 0.815 611 A HN 0.489 nan 8.150 nan 0.000 0.443 612 K N -0.113 120.162 120.400 -0.209 0.000 1.991 612 K HA -0.158 4.164 4.320 0.004 0.000 0.212 612 K C 1.904 178.284 176.600 -0.366 0.000 1.049 612 K CA 1.518 57.642 56.287 -0.270 0.000 0.932 612 K CB -0.201 32.156 32.500 -0.239 0.000 0.717 612 K HN 0.212 nan 8.250 nan 0.000 0.441 613 K N 0.579 120.666 120.400 -0.522 0.000 2.152 613 K HA -0.088 4.234 4.320 0.004 0.000 0.206 613 K C 1.891 177.898 176.600 -0.989 0.000 1.048 613 K CA 1.268 56.986 56.287 -0.949 0.000 0.933 613 K CB -0.204 31.358 32.500 -1.563 0.000 0.721 613 K HN 0.285 nan 8.250 nan 0.000 0.447 614 M N 0.321 119.564 119.600 -0.595 0.000 2.659 614 M HA -0.083 4.399 4.480 0.004 0.000 0.243 614 M C -0.187 175.989 176.300 -0.206 0.000 1.111 614 M CA 0.427 55.537 55.300 -0.316 0.000 1.070 614 M CB -0.278 32.266 32.600 -0.093 0.000 1.525 614 M HN 0.068 nan 8.290 nan 0.000 0.517 615 D N 1.133 121.390 120.400 -0.238 0.000 2.811 615 D HA -0.170 4.472 4.640 0.004 0.000 0.231 615 D C -0.683 175.553 176.300 -0.106 0.000 1.157 615 D CA 0.444 54.344 54.000 -0.166 0.000 0.716 615 D CB -0.923 39.797 40.800 -0.133 0.000 1.077 615 D HN 0.314 nan 8.370 nan 0.000 0.428 616 L N 0.072 121.240 121.223 -0.093 0.000 2.452 616 L HA 0.181 4.523 4.340 0.004 0.000 0.267 616 L C 1.028 177.841 176.870 -0.095 0.000 1.188 616 L CA -0.358 54.464 54.840 -0.029 0.000 0.821 616 L CB 0.383 42.487 42.059 0.075 0.000 1.102 616 L HN 0.086 nan 8.230 nan 0.000 0.470 617 D N 2.704 123.081 120.400 -0.039 0.000 2.349 617 D HA 0.050 4.692 4.640 0.004 0.000 0.266 617 D C 0.437 176.630 176.300 -0.179 0.000 1.293 617 D CA 0.443 54.398 54.000 -0.075 0.000 0.926 617 D CB 0.779 41.578 40.800 -0.002 0.000 1.090 617 D HN 0.368 nan 8.370 nan 0.000 0.502 618 M N 2.943 122.304 119.600 -0.398 0.000 2.383 618 M HA 0.135 4.617 4.480 0.004 0.000 0.247 618 M C 1.573 177.617 176.300 -0.426 0.000 1.117 618 M CA -0.105 54.681 55.300 -0.857 0.000 0.995 618 M CB 0.565 32.554 32.600 -1.017 0.000 1.480 618 M HN 0.203 nan 8.290 nan 0.000 0.485 619 R N 1.531 121.925 120.500 -0.177 0.000 2.153 619 R HA 0.017 4.359 4.340 0.004 0.000 0.218 619 R C 0.211 176.530 176.300 0.032 0.000 1.072 619 R CA 0.795 56.854 56.100 -0.067 0.000 0.990 619 R CB 0.107 30.375 30.300 -0.053 0.000 0.889 619 R HN 0.308 nan 8.270 nan 0.000 0.452 620 K N -0.080 120.379 120.400 0.098 0.000 2.443 620 K HA 0.228 4.550 4.320 0.004 0.000 0.252 620 K C 0.406 177.173 176.600 0.279 0.000 0.933 620 K CA -0.405 55.975 56.287 0.154 0.000 0.792 620 K CB 1.938 34.495 32.500 0.095 0.000 1.185 620 K HN -0.157 nan 8.250 nan 0.000 0.425 621 T N -1.336 113.365 114.554 0.244 0.000 2.849 621 T HA -0.209 4.143 4.350 0.004 0.000 0.270 621 T C 1.607 176.355 174.700 0.080 0.000 1.066 621 T CA 1.792 63.986 62.100 0.158 0.000 1.130 621 T CB -0.559 68.338 68.868 0.049 0.000 0.864 621 T HN 0.629 nan 8.240 nan 0.000 0.481 622 S N 1.826 117.580 115.700 0.090 0.000 2.603 622 S HA -0.020 4.453 4.470 0.004 0.000 0.229 622 S C 2.081 176.727 174.600 0.076 0.000 0.972 622 S CA 0.643 58.879 58.200 0.059 0.000 0.935 622 S CB -0.699 62.530 63.200 0.048 0.000 0.769 622 S HN 0.813 nan 8.310 nan 0.000 0.536 623 S N 1.781 117.562 115.700 0.134 0.000 2.522 623 S HA 0.201 4.674 4.470 0.004 0.000 0.227 623 S C 0.963 175.637 174.600 0.123 0.000 0.986 623 S CA 0.129 58.415 58.200 0.143 0.000 0.929 623 S CB -0.922 62.399 63.200 0.202 0.000 0.769 623 S HN 0.566 nan 8.310 nan 0.000 0.529 624 L N 0.683 121.943 121.223 0.062 0.000 3.865 624 L HA -0.181 4.161 4.340 0.004 0.000 0.408 624 L C 1.694 178.560 176.870 -0.007 0.000 1.209 624 L CA 0.709 55.530 54.840 -0.032 0.000 0.940 624 L CB -2.612 39.444 42.059 -0.006 0.000 1.971 624 L HN 0.735 nan 8.230 nan 0.000 0.899 625 W N 0.313 121.627 121.300 0.023 0.000 2.338 625 W HA -0.185 4.477 4.660 0.004 0.000 0.304 625 W C 1.751 178.290 176.519 0.034 0.000 1.212 625 W CA 1.520 58.880 57.345 0.025 0.000 1.264 625 W CB -0.793 28.673 29.460 0.011 0.000 1.142 625 W HN 0.267 nan 8.180 nan 0.000 0.512 626 K N 1.030 120.981 120.400 -0.748 0.000 2.057 626 K HA -0.179 4.144 4.320 0.004 0.000 0.207 626 K C 1.521 177.987 176.600 -0.224 0.000 1.049 626 K CA 2.437 58.330 56.287 -0.657 0.000 0.931 626 K CB -0.431 31.506 32.500 -0.938 0.000 0.714 626 K HN 0.091 nan 8.250 nan 0.000 0.440 627 D N 0.631 120.921 120.400 -0.183 0.000 2.144 627 D HA -0.145 4.497 4.640 0.004 0.000 0.199 627 D C 2.023 178.331 176.300 0.014 0.000 0.984 627 D CA 1.039 54.996 54.000 -0.071 0.000 0.834 627 D CB 0.003 40.767 40.800 -0.061 0.000 0.955 627 D HN 0.236 nan 8.370 nan 0.000 0.465 628 Q N 0.268 120.102 119.800 0.056 0.000 2.046 628 Q HA -0.062 4.280 4.340 0.004 0.000 0.200 628 Q C 2.351 178.449 176.000 0.164 0.000 0.975 628 Q CA 1.322 57.198 55.803 0.122 0.000 0.836 628 Q CB -0.205 28.627 28.738 0.156 0.000 0.896 628 Q HN 0.311 nan 8.270 nan 0.000 0.428 629 A N 1.033 123.962 122.820 0.182 0.000 1.933 629 A HA -0.166 4.156 4.320 0.004 0.000 0.218 629 A C 2.076 179.779 177.584 0.198 0.000 1.175 629 A CA 1.039 53.212 52.037 0.226 0.000 0.628 629 A CB -0.584 18.570 19.000 0.256 0.000 0.814 629 A HN 0.325 nan 8.150 nan 0.000 0.444 630 L N 0.042 121.337 121.223 0.120 0.000 2.012 630 L HA -0.133 4.210 4.340 0.004 0.000 0.210 630 L C 2.386 179.318 176.870 0.104 0.000 1.073 630 L CA 2.025 56.919 54.840 0.089 0.000 0.748 630 L CB -0.571 41.497 42.059 0.014 0.000 0.891 630 L HN 0.160 nan 8.230 nan 0.000 0.431 631 V N -0.139 119.839 119.914 0.107 0.000 2.295 631 V HA -0.238 3.884 4.120 0.004 0.000 0.246 631 V C 2.652 178.839 176.094 0.155 0.000 1.049 631 V CA 1.845 64.214 62.300 0.115 0.000 1.024 631 V CB -0.752 31.137 31.823 0.110 0.000 0.648 631 V HN 0.464 nan 8.190 nan 0.000 0.447 632 E N -0.019 120.314 120.200 0.222 0.000 2.077 632 E HA -0.186 4.166 4.350 0.004 0.000 0.193 632 E C 2.153 178.918 176.600 0.275 0.000 0.989 632 E CA 1.393 57.979 56.400 0.310 0.000 0.800 632 E CB -0.347 29.585 29.700 0.387 0.000 0.746 632 E HN 0.584 nan 8.360 nan 0.000 0.452 633 I N 1.803 122.550 120.570 0.296 0.000 2.179 633 I HA -0.275 3.897 4.170 0.004 0.000 0.242 633 I C 2.137 178.355 176.117 0.169 0.000 1.088 633 I CA 0.971 62.471 61.300 0.332 0.000 1.357 633 I CB -0.304 37.923 38.000 0.378 0.000 1.051 633 I HN 0.066 nan 8.210 nan 0.000 0.409 634 N N 0.662 119.428 118.700 0.111 0.000 2.289 634 N HA -0.112 4.630 4.740 0.004 0.000 0.184 634 N C 1.980 177.500 175.510 0.015 0.000 1.016 634 N CA 1.279 54.351 53.050 0.036 0.000 0.872 634 N CB -0.027 38.473 38.487 0.020 0.000 0.973 634 N HN 0.381 nan 8.380 nan 0.000 0.433 635 I N 1.304 121.883 120.570 0.015 0.000 2.202 635 I HA -0.217 3.955 4.170 0.004 0.000 0.242 635 I C 2.482 178.511 176.117 -0.148 0.000 1.091 635 I CA 0.695 61.950 61.300 -0.076 0.000 1.368 635 I CB -0.262 37.658 38.000 -0.133 0.000 1.058 635 I HN 0.045 nan 8.210 nan 0.000 0.410 636 A N 0.435 123.141 122.820 -0.190 0.000 1.883 636 A HA -0.185 4.137 4.320 0.004 0.000 0.217 636 A C 2.424 179.993 177.584 -0.026 0.000 1.186 636 A CA 1.975 53.858 52.037 -0.256 0.000 0.624 636 A CB -1.048 17.507 19.000 -0.742 0.000 0.822 636 A HN 0.246 nan 8.150 nan 0.000 0.444 637 V N -0.074 119.846 119.914 0.011 0.000 2.295 637 V HA -0.272 3.851 4.120 0.004 0.000 0.246 637 V C 2.591 178.703 176.094 0.031 0.000 1.049 637 V CA 2.094 64.415 62.300 0.035 0.000 1.024 637 V CB -0.763 30.991 31.823 -0.115 0.000 0.648 637 V HN 0.570 nan 8.190 nan 0.000 0.447 638 L N -1.372 119.844 121.223 -0.011 0.000 2.046 638 L HA -0.203 4.139 4.340 0.004 0.000 0.208 638 L C 2.488 179.410 176.870 0.087 0.000 1.077 638 L CA 1.917 56.764 54.840 0.011 0.000 0.747 638 L CB -0.692 41.369 42.059 0.003 0.000 0.896 638 L HN 0.435 nan 8.230 nan 0.000 0.432 639 Y N 0.275 120.538 120.300 -0.061 0.000 2.181 639 Y HA -0.245 4.308 4.550 0.004 0.000 0.288 639 Y C 2.679 178.571 175.900 -0.013 0.000 1.146 639 Y CA 1.647 59.700 58.100 -0.078 0.000 1.164 639 Y CB -0.215 38.131 38.460 -0.190 0.000 0.982 639 Y HN 0.059 nan 8.280 nan 0.000 0.515 640 S N 0.022 115.688 115.700 -0.055 0.000 2.355 640 S HA -0.125 4.347 4.470 0.004 0.000 0.222 640 S C 1.755 176.333 174.600 -0.037 0.000 1.031 640 S CA 1.319 59.461 58.200 -0.096 0.000 0.993 640 S CB -0.660 62.596 63.200 0.093 0.000 0.859 640 S HN 0.426 nan 8.310 nan 0.000 0.453 641 F N 2.057 121.948 119.950 -0.099 0.000 2.102 641 F HA -0.104 4.425 4.527 0.004 0.000 0.298 641 F C 2.667 178.409 175.800 -0.097 0.000 1.105 641 F CA 1.166 59.129 58.000 -0.061 0.000 1.239 641 F CB -0.773 38.218 39.000 -0.015 0.000 0.991 641 F HN 0.199 nan 8.300 nan 0.000 0.474 642 Q N -0.608 119.232 119.800 0.066 0.000 2.096 642 Q HA -0.180 4.162 4.340 0.004 0.000 0.204 642 Q C 2.360 178.289 176.000 -0.118 0.000 0.982 642 Q CA 1.955 57.741 55.803 -0.027 0.000 0.850 642 Q CB -0.384 28.343 28.738 -0.019 0.000 0.901 642 Q HN 0.259 nan 8.270 nan 0.000 0.422 643 S N 0.829 116.382 115.700 -0.245 0.000 2.399 643 S HA -0.114 4.359 4.470 0.004 0.000 0.231 643 S C 0.852 175.341 174.600 -0.185 0.000 1.022 643 S CA 1.201 59.230 58.200 -0.286 0.000 0.983 643 S CB -0.041 62.853 63.200 -0.510 0.000 0.803 643 S HN 0.332 nan 8.310 nan 0.000 0.480 644 D N 0.582 120.879 120.400 -0.171 0.000 2.340 644 D HA 0.157 4.799 4.640 0.004 0.000 0.217 644 D C -0.030 176.200 176.300 -0.118 0.000 1.081 644 D CA 0.093 54.005 54.000 -0.146 0.000 0.842 644 D CB 0.017 40.707 40.800 -0.183 0.000 0.934 644 D HN 0.295 nan 8.370 nan 0.000 0.511 645 K N -0.327 120.015 120.400 -0.096 0.000 3.096 645 K HA -0.135 4.188 4.320 0.004 0.000 0.266 645 K C -0.726 175.835 176.600 -0.065 0.000 1.043 645 K CA 0.112 56.357 56.287 -0.071 0.000 0.758 645 K CB -1.782 30.678 32.500 -0.068 0.000 1.260 645 K HN 0.030 nan 8.250 nan 0.000 0.481 646 V N 1.310 121.191 119.914 -0.056 0.000 2.398 646 V HA 0.128 4.250 4.120 0.004 0.000 0.286 646 V C 0.854 177.024 176.094 0.127 0.000 1.026 646 V CA -0.655 61.637 62.300 -0.014 0.000 0.868 646 V CB 1.804 33.507 31.823 -0.200 0.000 0.982 646 V HN 0.242 nan 8.190 nan 0.000 0.443 647 T N 6.688 121.276 114.554 0.057 0.000 2.871 647 T HA 0.379 4.732 4.350 0.004 0.000 0.296 647 T C -0.239 174.541 174.700 0.134 0.000 0.998 647 T CA 0.854 62.915 62.100 -0.065 0.000 1.162 647 T CB 0.026 68.678 68.868 -0.360 0.000 0.947 647 T HN 0.565 nan 8.240 nan 0.000 0.536 648 I N 2.579 123.179 120.570 0.050 0.000 2.918 648 I HA 0.638 4.811 4.170 0.004 0.000 0.301 648 I C -1.486 174.674 176.117 0.072 0.000 1.312 648 I CA -1.012 60.352 61.300 0.107 0.000 1.007 648 I CB 2.030 40.017 38.000 -0.022 0.000 1.281 648 I HN 0.427 nan 8.210 nan 0.000 0.440 649 V N 5.055 125.067 119.914 0.163 0.000 2.656 649 V HA 0.463 4.585 4.120 0.004 0.000 0.307 649 V C -1.107 175.045 176.094 0.097 0.000 1.051 649 V CA -0.328 62.063 62.300 0.151 0.000 0.893 649 V CB 2.179 34.171 31.823 0.282 0.000 0.999 649 V HN 0.878 nan 8.190 nan 0.000 0.426 650 D N 3.985 124.421 120.400 0.059 0.000 2.358 650 D HA 0.143 4.785 4.640 0.004 0.000 0.244 650 D C 1.251 177.553 176.300 0.003 0.000 1.163 650 D CA 0.205 54.220 54.000 0.026 0.000 0.945 650 D CB 0.461 41.249 40.800 -0.019 0.000 1.152 650 D HN 0.738 nan 8.370 nan 0.000 0.451 651 H N -0.002 118.999 119.070 -0.115 0.000 2.491 651 H HA -0.115 4.443 4.556 0.004 0.000 0.290 651 H C 0.892 176.107 175.328 -0.188 0.000 1.050 651 H CA 1.135 57.080 56.048 -0.172 0.000 1.309 651 H CB -0.471 29.145 29.762 -0.245 0.000 1.392 651 H HN 0.518 nan 8.280 nan 0.000 0.554 652 H N 0.897 119.787 119.070 -0.301 0.000 2.307 652 H HA -0.077 4.481 4.556 0.004 0.000 0.303 652 H C 2.487 177.801 175.328 -0.024 0.000 1.073 652 H CA 1.476 57.436 56.048 -0.146 0.000 1.338 652 H CB -0.279 29.368 29.762 -0.191 0.000 1.389 652 H HN 0.401 nan 8.280 nan 0.000 0.503 653 S N 0.693 116.453 115.700 0.101 0.000 2.368 653 S HA -0.139 4.333 4.470 0.004 0.000 0.225 653 S C 2.425 177.098 174.600 0.122 0.000 1.030 653 S CA 1.255 59.515 58.200 0.100 0.000 0.999 653 S CB -0.331 62.919 63.200 0.083 0.000 0.844 653 S HN 0.464 nan 8.310 nan 0.000 0.459 654 A N 0.891 123.783 122.820 0.120 0.000 1.902 654 A HA -0.079 4.243 4.320 0.004 0.000 0.217 654 A C 2.512 180.198 177.584 0.170 0.000 1.181 654 A CA 2.432 54.559 52.037 0.149 0.000 0.623 654 A CB -1.645 17.434 19.000 0.131 0.000 0.818 654 A HN 0.810 nan 8.150 nan 0.000 0.443 655 T N -2.297 112.343 114.554 0.144 0.000 2.857 655 T HA -0.106 4.246 4.350 0.004 0.000 0.266 655 T C 1.755 176.593 174.700 0.230 0.000 1.048 655 T CA 1.387 63.597 62.100 0.183 0.000 1.139 655 T CB -0.311 68.633 68.868 0.127 0.000 0.874 655 T HN 0.606 nan 8.240 nan 0.000 0.455 656 E N 1.093 121.399 120.200 0.177 0.000 2.077 656 E HA -0.129 4.223 4.350 0.004 0.000 0.193 656 E C 2.326 179.017 176.600 0.152 0.000 0.989 656 E CA 1.250 57.741 56.400 0.152 0.000 0.800 656 E CB -0.222 29.549 29.700 0.118 0.000 0.746 656 E HN 0.516 nan 8.360 nan 0.000 0.452 657 S N 0.068 115.868 115.700 0.167 0.000 2.382 657 S HA -0.138 4.335 4.470 0.004 0.000 0.228 657 S C 1.463 176.190 174.600 0.211 0.000 1.027 657 S CA 0.970 59.270 58.200 0.167 0.000 0.991 657 S CB -0.398 62.902 63.200 0.168 0.000 0.823 657 S HN 0.383 nan 8.310 nan 0.000 0.469 658 F N 2.399 122.421 119.950 0.121 0.000 2.134 658 F HA -0.116 4.413 4.527 0.003 0.000 0.299 658 F C 1.839 177.739 175.800 0.167 0.000 1.097 658 F CA 1.040 59.131 58.000 0.152 0.000 1.264 658 F CB -0.268 38.804 39.000 0.120 0.000 1.001 658 F HN 0.091 nan 8.300 nan 0.000 0.479 659 I N 0.788 121.422 120.570 0.107 0.000 2.163 659 I HA -0.305 3.867 4.170 0.004 0.000 0.243 659 I C 2.252 178.328 176.117 -0.069 0.000 1.085 659 I CA 1.594 62.894 61.300 0.000 0.000 1.347 659 I CB -1.284 36.778 38.000 0.103 0.000 1.044 659 I HN 0.225 nan 8.210 nan 0.000 0.408 660 K N -0.605 119.795 120.400 -0.000 0.000 2.057 660 K HA -0.235 4.087 4.320 0.004 0.000 0.206 660 K C 2.167 178.757 176.600 -0.016 0.000 1.050 660 K CA 1.441 57.730 56.287 0.003 0.000 0.935 660 K CB -0.407 32.119 32.500 0.043 0.000 0.715 660 K HN 0.332 nan 8.250 nan 0.000 0.439 661 H N 1.141 120.145 119.070 -0.111 0.000 2.319 661 H HA -0.092 4.467 4.556 0.004 0.000 0.299 661 H C 2.034 177.244 175.328 -0.196 0.000 1.092 661 H CA 2.079 58.050 56.048 -0.129 0.000 1.302 661 H CB -0.050 29.636 29.762 -0.128 0.000 1.373 661 H HN 0.084 nan 8.280 nan 0.000 0.497 662 M N 0.052 119.354 119.600 -0.497 0.000 2.117 662 M HA -0.157 4.325 4.480 0.004 0.000 0.262 662 M C 1.916 178.144 176.300 -0.121 0.000 1.065 662 M CA 2.067 57.097 55.300 -0.449 0.000 1.114 662 M CB -0.030 32.261 32.600 -0.514 0.000 1.361 662 M HN 0.438 nan 8.290 nan 0.000 0.408 663 E N 0.184 120.314 120.200 -0.117 0.000 2.051 663 E HA -0.248 4.104 4.350 0.004 0.000 0.192 663 E C 1.707 178.300 176.600 -0.012 0.000 0.991 663 E CA 1.647 58.016 56.400 -0.051 0.000 0.799 663 E CB -0.335 29.324 29.700 -0.067 0.000 0.748 663 E HN 0.577 nan 8.360 nan 0.000 0.449 664 N N 0.872 119.534 118.700 -0.064 0.000 2.069 664 N HA -0.204 4.538 4.740 0.004 0.000 0.191 664 N C 1.679 177.148 175.510 -0.070 0.000 1.031 664 N CA 1.309 54.329 53.050 -0.050 0.000 0.852 664 N CB 0.071 38.536 38.487 -0.035 0.000 1.018 664 N HN 0.070 nan 8.380 nan 0.000 0.423 665 E N -0.644 119.443 120.200 -0.188 0.000 2.118 665 E HA -0.196 4.156 4.350 0.004 0.000 0.195 665 E C 1.779 178.299 176.600 -0.134 0.000 0.992 665 E CA 0.932 57.199 56.400 -0.222 0.000 0.804 665 E CB -0.401 29.045 29.700 -0.425 0.000 0.741 665 E HN 0.584 nan 8.360 nan 0.000 0.458 666 Y N 0.973 121.200 120.300 -0.123 0.000 2.145 666 Y HA -0.179 4.373 4.550 0.004 0.000 0.286 666 Y C 2.681 178.556 175.900 -0.041 0.000 1.145 666 Y CA 1.577 59.642 58.100 -0.058 0.000 1.148 666 Y CB -0.165 38.267 38.460 -0.045 0.000 0.981 666 Y HN -0.050 nan 8.280 nan 0.000 0.507 667 R N -0.621 119.939 120.500 0.100 0.000 2.070 667 R HA -0.181 4.161 4.340 0.004 0.000 0.233 667 R C 2.513 178.823 176.300 0.017 0.000 1.137 667 R CA 1.895 58.023 56.100 0.046 0.000 0.945 667 R CB -1.076 29.240 30.300 0.025 0.000 0.845 667 R HN 0.594 nan 8.270 nan 0.000 0.430 668 C N -1.475 117.825 119.300 0.000 0.000 2.512 668 C HA 0.289 4.751 4.460 0.004 0.000 0.276 668 C C 2.173 177.151 174.990 -0.019 0.000 1.368 668 C CA -0.035 58.981 59.018 -0.003 0.000 1.755 668 C CB -0.222 27.526 27.740 0.013 0.000 2.008 668 C HN 0.349 nan 8.230 nan 0.000 0.511 669 R N 0.128 120.595 120.500 -0.054 0.000 2.419 669 R HA 0.302 4.644 4.340 0.004 0.000 0.235 669 R C 1.599 177.842 176.300 -0.095 0.000 0.899 669 R CA 0.866 56.919 56.100 -0.079 0.000 1.048 669 R CB 0.353 30.578 30.300 -0.124 0.000 1.182 669 R HN 0.671 nan 8.270 nan 0.000 0.544 670 G N -0.035 108.707 108.800 -0.096 0.000 2.143 670 G HA2 -0.185 3.777 3.960 0.004 0.000 0.249 670 G HA3 -0.185 3.777 3.960 0.004 0.000 0.249 670 G C 0.112 174.871 174.900 -0.235 0.000 0.981 670 G CA 0.125 45.172 45.100 -0.089 0.000 0.665 670 G HN 0.781 nan 8.290 nan 0.000 0.528 671 G N -2.447 106.065 108.800 -0.480 0.000 2.321 671 G HA2 0.541 4.503 3.960 0.004 0.000 0.298 671 G HA3 0.541 4.503 3.960 0.004 0.000 0.298 671 G C -0.916 173.609 174.900 -0.625 0.000 1.385 671 G CA 0.338 44.938 45.100 -0.833 0.000 0.856 671 G HN 1.809 nan 8.290 nan 0.000 0.584 672 C N 2.399 121.385 119.300 -0.522 0.000 3.102 672 C HA 0.653 5.115 4.460 0.004 0.000 0.363 672 C C -2.530 172.379 174.990 -0.135 0.000 1.048 672 C CA -1.207 57.670 59.018 -0.234 0.000 1.330 672 C CB 0.623 28.260 27.740 -0.171 0.000 1.771 672 C HN 0.681 nan 8.230 nan 0.000 0.526 673 P HA 0.434 nan 4.420 nan 0.000 0.271 673 P C -0.616 176.593 177.300 -0.152 0.000 1.216 673 P CA 0.554 63.313 63.100 -0.569 0.000 0.771 673 P CB 1.203 32.277 31.700 -1.043 0.000 0.864 674 A N 2.174 124.974 122.820 -0.033 0.000 2.488 674 A HA 0.443 4.765 4.320 0.004 0.000 0.298 674 A C -1.210 176.433 177.584 0.097 0.000 1.044 674 A CA -0.530 51.576 52.037 0.114 0.000 0.693 674 A CB 1.314 20.515 19.000 0.334 0.000 1.272 674 A HN 0.456 nan 8.150 nan 0.000 0.402 675 D N 1.832 122.274 120.400 0.071 0.000 2.443 675 D HA 0.162 4.804 4.640 0.004 0.000 0.221 675 D C 0.722 177.153 176.300 0.217 0.000 1.097 675 D CA -0.515 53.551 54.000 0.111 0.000 0.865 675 D CB 0.382 41.177 40.800 -0.008 0.000 1.034 675 D HN 0.582 nan 8.370 nan 0.000 0.511 676 W N 3.891 125.229 121.300 0.063 0.000 2.321 676 W HA -0.247 4.415 4.660 0.004 0.000 0.306 676 W C 1.690 178.250 176.519 0.068 0.000 1.217 676 W CA 1.135 58.510 57.345 0.050 0.000 1.257 676 W CB 0.066 29.533 29.460 0.012 0.000 1.145 676 W HN 0.312 nan 8.180 nan 0.000 0.509 677 V N -0.335 119.889 119.914 0.517 0.000 2.469 677 V HA -0.321 3.802 4.120 0.004 0.000 0.251 677 V C 1.559 177.789 176.094 0.226 0.000 1.064 677 V CA 2.122 64.668 62.300 0.410 0.000 1.066 677 V CB -0.903 31.154 31.823 0.391 0.000 0.667 677 V HN 0.309 nan 8.190 nan 0.000 0.461 678 W N -1.432 119.858 121.300 -0.016 0.000 2.588 678 W HA 0.209 4.871 4.660 0.003 0.000 0.277 678 W C 2.217 178.637 176.519 -0.165 0.000 1.221 678 W CA -0.070 57.230 57.345 -0.075 0.000 1.355 678 W CB -0.331 29.100 29.460 -0.048 0.000 1.083 678 W HN 0.064 nan 8.180 nan 0.000 0.581 679 I N 0.242 120.802 120.570 -0.016 0.000 2.226 679 I HA -0.129 4.043 4.170 0.004 0.000 0.245 679 I C 0.693 176.632 176.117 -0.296 0.000 1.100 679 I CA 0.911 62.073 61.300 -0.230 0.000 1.374 679 I CB -1.696 36.099 38.000 -0.342 0.000 1.057 679 I HN -0.392 nan 8.210 nan 0.000 0.413 680 V N 3.978 123.626 119.914 -0.444 0.000 2.485 680 V HA 0.038 4.160 4.120 0.004 0.000 0.287 680 V C -1.844 174.087 176.094 -0.271 0.000 1.022 680 V CA -0.966 61.057 62.300 -0.461 0.000 1.067 680 V CB -0.249 31.050 31.823 -0.874 0.000 0.967 680 V HN 0.143 nan 8.190 nan 0.000 0.479 681 P HA 0.110 nan 4.420 nan 0.000 0.268 681 P C -1.903 175.278 177.300 -0.197 0.000 1.208 681 P CA -0.992 61.995 63.100 -0.188 0.000 0.777 681 P CB 0.062 31.654 31.700 -0.180 0.000 0.875 682 P HA 0.071 nan 4.420 nan 0.000 0.253 682 P C -0.119 177.075 177.300 -0.176 0.000 1.260 682 P CA 0.827 63.818 63.100 -0.182 0.000 0.800 682 P CB 0.072 31.660 31.700 -0.186 0.000 1.162 683 M N -4.346 115.114 119.600 -0.233 0.000 2.619 683 M HA 0.562 5.044 4.480 0.004 0.000 0.297 683 M C -0.218 175.982 176.300 -0.167 0.000 1.229 683 M CA -0.632 54.549 55.300 -0.197 0.000 0.860 683 M CB 1.975 34.438 32.600 -0.229 0.000 1.741 683 M HN -0.358 nan 8.290 nan 0.000 0.462 684 S N 0.420 116.074 115.700 -0.077 0.000 3.533 684 S HA -0.183 4.289 4.470 0.004 0.000 0.347 684 S C 1.132 175.715 174.600 -0.028 0.000 1.101 684 S CA 0.813 59.007 58.200 -0.011 0.000 1.009 684 S CB -2.093 61.175 63.200 0.114 0.000 0.916 684 S HN 1.238 nan 8.310 nan 0.000 0.496 685 G N 2.294 111.052 108.800 -0.069 0.000 2.681 685 G HA2 -0.378 3.584 3.960 0.004 0.000 0.220 685 G HA3 -0.378 3.584 3.960 0.004 0.000 0.220 685 G C 1.454 176.259 174.900 -0.157 0.000 1.210 685 G CA 1.778 46.849 45.100 -0.049 0.000 0.783 685 G HN 1.365 nan 8.290 nan 0.000 0.609 686 S N 0.608 115.986 115.700 -0.537 0.000 2.562 686 S HA 0.094 4.567 4.470 0.004 0.000 0.221 686 S C 2.120 176.697 174.600 -0.038 0.000 0.975 686 S CA 0.815 58.546 58.200 -0.781 0.000 0.918 686 S CB -0.340 62.062 63.200 -1.331 0.000 0.772 686 S HN 0.766 nan 8.310 nan 0.000 0.531 687 I N 0.882 121.465 120.570 0.021 0.000 3.684 687 I HA 0.222 4.394 4.170 0.004 0.000 0.304 687 I C 0.513 176.759 176.117 0.216 0.000 1.278 687 I CA -0.184 61.196 61.300 0.133 0.000 1.272 687 I CB -0.721 37.349 38.000 0.118 0.000 1.029 687 I HN 0.226 nan 8.210 nan 0.000 0.458 688 T N -1.557 113.125 114.554 0.213 0.000 2.902 688 T HA 0.460 4.812 4.350 0.004 0.000 0.283 688 T C -1.641 173.239 174.700 0.300 0.000 1.009 688 T CA -1.925 60.314 62.100 0.231 0.000 1.051 688 T CB 1.765 70.724 68.868 0.151 0.000 0.999 688 T HN -0.092 nan 8.240 nan 0.000 0.474 689 P HA -0.035 nan 4.420 nan 0.000 0.223 689 P C 1.828 179.336 177.300 0.346 0.000 1.151 689 P CA 0.690 63.981 63.100 0.317 0.000 0.787 689 P CB -0.357 31.469 31.700 0.209 0.000 0.788 690 V N -3.436 116.632 119.914 0.256 0.000 2.490 690 V HA -0.220 3.902 4.120 0.004 0.000 0.250 690 V C 2.313 178.493 176.094 0.142 0.000 1.061 690 V CA 1.289 63.700 62.300 0.185 0.000 1.064 690 V CB -2.273 29.580 31.823 0.050 0.000 0.670 690 V HN -0.104 nan 8.190 nan 0.000 0.461 691 F N 1.715 121.660 119.950 -0.008 0.000 2.154 691 F HA -0.195 4.333 4.527 0.003 0.000 0.301 691 F C 2.464 178.408 175.800 0.241 0.000 1.087 691 F CA 2.373 60.376 58.000 0.005 0.000 1.274 691 F CB -0.249 38.656 39.000 -0.159 0.000 1.009 691 F HN 0.289 nan 8.300 nan 0.000 0.485 692 H N -1.335 118.061 119.070 0.543 0.000 2.539 692 H HA 0.098 4.656 4.556 0.003 0.000 0.269 692 H C 0.353 175.932 175.328 0.418 0.000 0.980 692 H CA 0.153 56.484 56.048 0.471 0.000 1.152 692 H CB -0.057 29.955 29.762 0.417 0.000 1.407 692 H HN 0.222 nan 8.280 nan 0.000 0.564 693 Q N 2.256 122.343 119.800 0.479 0.000 2.322 693 Q HA 0.108 4.450 4.340 0.004 0.000 0.256 693 Q C -0.490 175.757 176.000 0.412 0.000 0.960 693 Q CA -0.270 55.762 55.803 0.382 0.000 0.934 693 Q CB 0.492 29.424 28.738 0.322 0.000 1.200 693 Q HN 0.253 nan 8.270 nan 0.000 0.435 694 E N 3.785 124.172 120.200 0.312 0.000 2.414 694 E HA 0.141 4.494 4.350 0.004 0.000 0.263 694 E C -0.449 176.294 176.600 0.237 0.000 1.000 694 E CA 0.478 57.018 56.400 0.234 0.000 0.914 694 E CB 0.678 30.499 29.700 0.201 0.000 0.948 694 E HN 0.597 nan 8.360 nan 0.000 0.444 695 M N 2.538 122.285 119.600 0.245 0.000 2.572 695 M HA 0.419 4.901 4.480 0.004 0.000 0.299 695 M C -0.985 175.441 176.300 0.210 0.000 1.205 695 M CA -0.706 54.755 55.300 0.268 0.000 0.876 695 M CB 1.807 34.611 32.600 0.340 0.000 1.728 695 M HN 0.237 nan 8.290 nan 0.000 0.458 696 L N 1.602 122.963 121.223 0.229 0.000 2.322 696 L HA 0.523 4.866 4.340 0.004 0.000 0.281 696 L C -0.578 176.368 176.870 0.127 0.000 1.014 696 L CA -0.439 54.533 54.840 0.221 0.000 0.815 696 L CB 1.699 43.962 42.059 0.340 0.000 1.247 696 L HN 0.709 nan 8.230 nan 0.000 0.421 697 N N 2.849 121.618 118.700 0.115 0.000 2.392 697 N HA 0.564 5.306 4.740 0.004 0.000 0.283 697 N C -1.751 173.819 175.510 0.100 0.000 1.003 697 N CA -0.398 52.648 53.050 -0.007 0.000 0.892 697 N CB 1.376 39.878 38.487 0.024 0.000 1.193 697 N HN 0.494 nan 8.380 nan 0.000 0.487 698 Y N -0.105 120.215 120.300 0.034 0.000 2.656 698 Y HA 0.458 5.010 4.550 0.004 0.000 0.334 698 Y C -1.335 174.573 175.900 0.015 0.000 1.179 698 Y CA -1.341 56.775 58.100 0.027 0.000 1.050 698 Y CB 0.801 39.288 38.460 0.046 0.000 1.308 698 Y HN 0.206 nan 8.280 nan 0.000 0.456 699 R N 2.109 122.732 120.500 0.205 0.000 2.229 699 R HA 0.642 4.985 4.340 0.004 0.000 0.332 699 R C -1.312 175.067 176.300 0.132 0.000 0.989 699 R CA -0.556 55.602 56.100 0.097 0.000 0.842 699 R CB 1.087 31.424 30.300 0.060 0.000 1.119 699 R HN 0.637 nan 8.270 nan 0.000 0.456 700 L N 2.095 123.370 121.223 0.085 0.000 2.331 700 L HA 0.522 4.865 4.340 0.004 0.000 0.275 700 L C 0.511 177.401 176.870 0.033 0.000 1.022 700 L CA -0.815 54.072 54.840 0.078 0.000 0.812 700 L CB 2.082 44.187 42.059 0.077 0.000 1.257 700 L HN 0.645 nan 8.230 nan 0.000 0.435 701 T N -0.727 113.853 114.554 0.043 0.000 2.925 701 T HA 0.584 4.936 4.350 0.004 0.000 0.285 701 T C -2.614 172.130 174.700 0.073 0.000 1.021 701 T CA -2.227 59.890 62.100 0.028 0.000 1.042 701 T CB 1.569 70.456 68.868 0.032 0.000 1.037 701 T HN 0.201 nan 8.240 nan 0.000 0.481 702 P HA 0.305 nan 4.420 nan 0.000 0.268 702 P C -0.562 176.661 177.300 -0.128 0.000 1.208 702 P CA -0.214 62.849 63.100 -0.062 0.000 0.777 702 P CB 0.452 32.102 31.700 -0.083 0.000 0.875 703 S N 0.233 115.808 115.700 -0.209 0.000 2.579 703 S HA 0.641 5.113 4.470 0.004 0.000 0.272 703 S C -1.254 173.142 174.600 -0.340 0.000 1.141 703 S CA -0.842 57.234 58.200 -0.208 0.000 0.843 703 S CB 0.699 63.855 63.200 -0.075 0.000 1.122 703 S HN 0.125 nan 8.310 nan 0.000 0.468 704 F N 1.506 121.436 119.950 -0.033 0.000 2.410 704 F HA 0.540 5.069 4.527 0.004 0.000 0.349 704 F C 0.890 176.694 175.800 0.007 0.000 1.117 704 F CA -0.261 57.730 58.000 -0.015 0.000 1.104 704 F CB 1.206 40.173 39.000 -0.055 0.000 1.122 704 F HN 0.487 nan 8.300 nan 0.000 0.483 705 E N 2.410 122.737 120.200 0.211 0.000 2.227 705 E HA 0.134 4.486 4.350 0.004 0.000 0.268 705 E C -1.274 175.418 176.600 0.153 0.000 0.907 705 E CA -1.007 55.477 56.400 0.140 0.000 0.786 705 E CB 2.272 32.020 29.700 0.079 0.000 1.191 705 E HN 0.532 nan 8.360 nan 0.000 0.411 706 Y N 2.359 122.679 120.300 0.033 0.000 2.480 706 Y HA -0.004 4.548 4.550 0.004 0.000 0.338 706 Y C 0.158 176.057 175.900 -0.001 0.000 1.220 706 Y CA 0.416 58.525 58.100 0.015 0.000 1.430 706 Y CB 0.590 39.050 38.460 0.001 0.000 1.311 706 Y HN 0.356 nan 8.280 nan 0.000 0.575 707 Q N 6.170 125.454 119.800 -0.860 0.000 2.421 707 Q HA 0.594 4.936 4.340 0.004 0.000 0.280 707 Q C -3.049 172.381 176.000 -0.949 0.000 1.085 707 Q CA -2.557 52.865 55.803 -0.635 0.000 0.807 707 Q CB 2.351 30.895 28.738 -0.324 0.000 1.405 707 Q HN 0.358 nan 8.270 nan 0.000 0.419 708 P HA 0.035 nan 4.420 nan 0.000 0.271 708 P C -0.694 176.282 177.300 -0.541 0.000 1.218 708 P CA -0.039 62.816 63.100 -0.408 0.000 0.780 708 P CB 0.458 32.033 31.700 -0.208 0.000 0.901 709 D N 3.964 123.990 120.400 -0.624 0.000 2.525 709 D HA -0.039 4.603 4.640 0.004 0.000 0.235 709 D C -1.034 174.608 176.300 -1.097 0.000 1.137 709 D CA -0.552 52.821 54.000 -1.046 0.000 0.868 709 D CB 0.267 40.080 40.800 -1.646 0.000 1.180 709 D HN 0.314 nan 8.370 nan 0.000 0.465 710 P HA -0.117 nan 4.420 nan 0.000 0.221 710 P C 1.414 178.173 177.300 -0.902 0.000 1.150 710 P CA 0.923 63.432 63.100 -0.984 0.000 0.800 710 P CB -0.126 30.782 31.700 -1.320 0.000 0.787 711 W N 0.455 121.279 121.300 -0.793 0.000 2.525 711 W HA 0.055 4.717 4.660 0.004 0.000 0.259 711 W C 1.307 177.819 176.519 -0.012 0.000 1.253 711 W CA 0.419 57.589 57.345 -0.292 0.000 1.262 711 W CB -2.190 27.277 29.460 0.012 0.000 1.122 711 W HN -0.173 nan 8.180 nan 0.000 0.607 712 N N 0.387 118.931 118.700 -0.260 0.000 2.457 712 N HA -0.068 4.674 4.740 0.004 0.000 0.180 712 N C 1.584 177.069 175.510 -0.042 0.000 1.050 712 N CA 2.132 55.134 53.050 -0.080 0.000 0.906 712 N CB -0.251 38.122 38.487 -0.190 0.000 0.968 712 N HN 0.544 nan 8.380 nan 0.000 0.445 713 T N -3.949 110.548 114.554 -0.095 0.000 2.989 713 T HA 0.044 4.396 4.350 0.004 0.000 0.250 713 T C 0.678 175.379 174.700 0.000 0.000 0.981 713 T CA -0.232 61.834 62.100 -0.057 0.000 0.980 713 T CB -0.218 68.582 68.868 -0.114 0.000 1.133 713 T HN 0.049 nan 8.240 nan 0.000 0.489 714 H N 1.937 120.944 119.070 -0.105 0.000 3.094 714 H HA 0.337 4.895 4.556 0.004 0.000 0.320 714 H C -0.428 174.857 175.328 -0.072 0.000 1.000 714 H CA -0.074 55.901 56.048 -0.122 0.000 1.413 714 H CB 0.314 29.977 29.762 -0.165 0.000 1.405 714 H HN 0.088 nan 8.280 nan 0.000 0.586 715 V N 7.525 127.053 119.914 -0.644 0.000 2.372 715 V HA -0.029 4.093 4.120 0.004 0.000 0.261 715 V C -0.138 175.514 176.094 -0.737 0.000 1.055 715 V CA -0.357 61.666 62.300 -0.460 0.000 0.930 715 V CB -0.674 30.987 31.823 -0.270 0.000 1.031 715 V HN 0.730 nan 8.190 nan 0.000 0.479 716 W N 5.235 126.358 121.300 -0.295 0.000 2.308 716 W HA 0.205 4.868 4.660 0.004 0.000 0.324 716 W C 1.372 177.843 176.519 -0.081 0.000 1.387 716 W CA -0.194 57.089 57.345 -0.104 0.000 1.250 716 W CB 0.488 29.978 29.460 0.050 0.000 1.257 716 W HN 0.511 nan 8.180 nan 0.000 0.554 717 K N 2.550 123.043 120.400 0.155 0.000 2.284 717 K HA 0.321 4.643 4.320 0.004 0.000 0.198 717 K C 0.944 177.622 176.600 0.130 0.000 1.048 717 K CA 0.635 56.977 56.287 0.091 0.000 0.987 717 K CB 0.255 32.776 32.500 0.035 0.000 0.800 717 K HN 0.714 nan 8.250 nan 0.000 0.486 718 G N 0.000 108.928 108.800 0.214 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.190 45.100 0.151 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925